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 3klo_1_A DATA FIRST_RESID 3 DATA SEQUENCE DENKLNVRML SDVCMQSRLL KEALESKLPL ALEITPFSEL WLEENKPESR DATA SEQUENCE SIQMLVIDYS RISDDVLTDY SSFKHISCPD AKEVIINCPQ DIEHKLLFKW DATA SEQUENCE NNLAGVFYID DDMDTLIKGM SKILQDEMWL TRKLAQEYIL HYRAGNSVVT DATA SEQUENCE SQMYAKLTKR EQQIIKLLGS GASNIEIADK LFVSENTVKT HLHNVFKKIN DATA SEQUENCE AKNRLQALIW AKNNIGI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.291 176.300 -0.014 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 3 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 4 E N 1.136 121.328 120.200 -0.013 0.000 2.150 4 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 4 E C 1.329 177.922 176.600 -0.012 0.000 0.985 4 E CA 0.756 57.148 56.400 -0.012 0.000 0.814 4 E CB 0.025 29.718 29.700 -0.012 0.000 0.752 4 E HN 0.487 nan 8.360 nan 0.000 0.466 5 N N 0.922 119.615 118.700 -0.013 0.000 2.149 5 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 5 N C 0.233 175.735 175.510 -0.014 0.000 1.019 5 N CA 0.790 53.833 53.050 -0.013 0.000 0.857 5 N CB 0.232 38.711 38.487 -0.013 0.000 0.997 5 N HN -0.061 nan 8.380 nan 0.000 0.426 6 K N 0.212 120.603 120.400 -0.015 0.000 2.138 6 K HA 0.157 4.476 4.320 -0.000 0.000 0.251 6 K C -0.727 175.864 176.600 -0.016 0.000 1.015 6 K CA -0.753 55.524 56.287 -0.017 0.000 0.917 6 K CB 0.917 33.405 32.500 -0.020 0.000 1.021 6 K HN 0.031 nan 8.250 nan 0.000 0.485 7 L N 2.250 123.463 121.223 -0.017 0.000 2.331 7 L HA 0.097 4.437 4.340 -0.000 0.000 0.278 7 L C -0.241 176.621 176.870 -0.014 0.000 1.106 7 L CA 0.057 54.888 54.840 -0.014 0.000 0.824 7 L CB 0.459 42.509 42.059 -0.015 0.000 1.142 7 L HN 0.482 nan 8.230 nan 0.000 0.443 8 N N 4.594 123.289 118.700 -0.009 0.000 2.401 8 N HA 0.185 4.925 4.740 -0.000 0.000 0.255 8 N C -1.425 174.084 175.510 -0.001 0.000 1.110 8 N CA -0.071 52.976 53.050 -0.006 0.000 0.949 8 N CB 0.576 39.060 38.487 -0.004 0.000 1.110 8 N HN 0.405 nan 8.380 nan 0.000 0.490 9 V N 3.621 123.531 119.914 -0.007 0.000 2.604 9 V HA 0.457 4.577 4.120 -0.000 0.000 0.305 9 V C -0.027 176.061 176.094 -0.010 0.000 1.043 9 V CA -0.874 61.422 62.300 -0.007 0.000 0.888 9 V CB 1.801 33.610 31.823 -0.023 0.000 0.995 9 V HN 0.563 nan 8.190 nan 0.000 0.429 10 R N 4.225 124.725 120.500 0.000 0.000 2.439 10 R HA 0.611 4.951 4.340 -0.000 0.000 0.310 10 R C -0.865 175.406 176.300 -0.050 0.000 0.955 10 R CA -0.396 55.695 56.100 -0.015 0.000 0.853 10 R CB 1.463 31.779 30.300 0.026 0.000 1.171 10 R HN 0.795 nan 8.270 nan 0.000 0.449 11 M N 5.506 125.054 119.600 -0.086 0.000 2.129 11 M HA 0.369 4.849 4.480 -0.000 0.000 0.348 11 M C -1.205 174.976 176.300 -0.199 0.000 1.116 11 M CA -0.956 54.273 55.300 -0.120 0.000 1.022 11 M CB 0.751 33.291 32.600 -0.101 0.000 1.599 11 M HN 0.447 nan 8.290 nan 0.000 0.449 12 L N 4.604 125.651 121.223 -0.294 0.000 2.312 12 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 12 L C -0.130 176.457 176.870 -0.471 0.000 1.091 12 L CA 0.467 54.959 54.840 -0.580 0.000 0.846 12 L CB -0.016 41.439 42.059 -1.006 0.000 1.219 12 L HN 0.833 nan 8.230 nan 0.000 0.439 13 S N 1.368 116.889 115.700 -0.299 0.000 2.655 13 S HA 0.435 4.905 4.470 -0.000 0.000 0.266 13 S C -1.430 173.132 174.600 -0.063 0.000 1.149 13 S CA -0.844 57.288 58.200 -0.114 0.000 0.818 13 S CB 0.929 64.086 63.200 -0.071 0.000 1.130 13 S HN 0.519 nan 8.310 nan 0.000 0.476 14 D N 1.529 121.925 120.400 -0.006 0.000 2.368 14 D HA 0.290 4.930 4.640 -0.000 0.000 0.240 14 D C 0.266 176.553 176.300 -0.022 0.000 1.169 14 D CA 0.099 54.098 54.000 -0.001 0.000 0.906 14 D CB 0.715 41.525 40.800 0.015 0.000 1.187 14 D HN 0.488 nan 8.370 nan 0.000 0.435 15 V N -0.634 119.269 119.914 -0.019 0.000 2.509 15 V HA 0.715 4.835 4.120 -0.000 0.000 0.284 15 V C 0.008 176.094 176.094 -0.012 0.000 1.047 15 V CA -0.506 61.780 62.300 -0.023 0.000 0.952 15 V CB 0.359 32.166 31.823 -0.026 0.000 0.988 15 V HN 0.894 nan 8.190 nan 0.000 0.469 16 C N 4.264 123.555 119.300 -0.014 0.000 3.176 16 C HA 0.408 4.868 4.460 -0.000 0.000 0.343 16 C C 1.001 175.984 174.990 -0.011 0.000 1.332 16 C CA -0.479 58.534 59.018 -0.008 0.000 1.200 16 C CB 0.720 28.459 27.740 -0.002 0.000 1.440 16 C HN 0.906 nan 8.230 nan 0.000 0.458 17 M N 0.896 120.491 119.600 -0.008 0.000 2.204 17 M HA -0.256 4.224 4.480 -0.000 0.000 0.255 17 M C 2.057 178.350 176.300 -0.013 0.000 1.073 17 M CA 2.574 57.868 55.300 -0.010 0.000 1.084 17 M CB -1.507 31.089 32.600 -0.006 0.000 1.289 17 M HN 1.001 nan 8.290 nan 0.000 0.419 18 Q N -0.654 119.140 119.800 -0.010 0.000 2.050 18 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 18 Q C 2.175 178.164 176.000 -0.020 0.000 0.980 18 Q CA 2.231 58.027 55.803 -0.012 0.000 0.840 18 Q CB -0.505 28.230 28.738 -0.005 0.000 0.898 18 Q HN 0.465 nan 8.270 nan 0.000 0.424 19 S N 0.461 116.149 115.700 -0.020 0.000 2.351 19 S HA -0.173 4.297 4.470 -0.000 0.000 0.220 19 S C 1.821 176.399 174.600 -0.036 0.000 1.035 19 S CA 1.304 59.486 58.200 -0.031 0.000 1.031 19 S CB -0.266 62.915 63.200 -0.032 0.000 0.928 19 S HN 0.298 nan 8.310 nan 0.000 0.433 20 R N 0.316 120.798 120.500 -0.031 0.000 2.127 20 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 20 R C 2.273 178.553 176.300 -0.033 0.000 1.134 20 R CA 0.951 57.032 56.100 -0.032 0.000 0.975 20 R CB -0.624 29.660 30.300 -0.026 0.000 0.865 20 R HN 0.274 nan 8.270 nan 0.000 0.447 21 L N 0.932 122.138 121.223 -0.030 0.000 2.017 21 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 21 L C 2.146 178.992 176.870 -0.040 0.000 1.073 21 L CA 1.433 56.255 54.840 -0.031 0.000 0.745 21 L CB -0.618 41.426 42.059 -0.025 0.000 0.894 21 L HN 0.103 nan 8.230 nan 0.000 0.432 22 L N -0.007 121.189 121.223 -0.045 0.000 2.012 22 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 22 L C 2.582 179.412 176.870 -0.067 0.000 1.073 22 L CA 2.241 57.044 54.840 -0.060 0.000 0.748 22 L CB -0.987 41.034 42.059 -0.063 0.000 0.891 22 L HN 0.442 nan 8.230 nan 0.000 0.431 23 K N -0.642 119.722 120.400 -0.059 0.000 2.032 23 K HA -0.258 4.062 4.320 -0.000 0.000 0.209 23 K C 2.139 178.706 176.600 -0.055 0.000 1.048 23 K CA 1.865 58.117 56.287 -0.059 0.000 0.927 23 K CB -0.341 32.129 32.500 -0.051 0.000 0.712 23 K HN 0.517 nan 8.250 nan 0.000 0.441 24 E N 0.084 120.256 120.200 -0.047 0.000 2.038 24 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 24 E C 1.900 178.471 176.600 -0.048 0.000 1.000 24 E CA 1.245 57.619 56.400 -0.042 0.000 0.803 24 E CB -0.202 29.477 29.700 -0.035 0.000 0.750 24 E HN 0.465 nan 8.360 nan 0.000 0.448 25 A N 1.100 123.888 122.820 -0.053 0.000 1.948 25 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 25 A C 2.260 179.800 177.584 -0.073 0.000 1.177 25 A CA 1.336 53.337 52.037 -0.060 0.000 0.636 25 A CB -0.651 18.311 19.000 -0.065 0.000 0.815 25 A HN 0.289 nan 8.150 nan 0.000 0.449 26 L N -1.058 120.116 121.223 -0.083 0.000 2.044 26 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 26 L C 2.578 179.403 176.870 -0.075 0.000 1.075 26 L CA 1.553 56.336 54.840 -0.095 0.000 0.747 26 L CB -0.579 41.415 42.059 -0.108 0.000 0.903 26 L HN 0.441 nan 8.230 nan 0.000 0.435 27 E N -0.419 119.744 120.200 -0.062 0.000 2.204 27 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 27 E C 2.259 178.832 176.600 -0.045 0.000 0.990 27 E CA 1.147 57.517 56.400 -0.050 0.000 0.821 27 E CB -0.015 29.659 29.700 -0.043 0.000 0.750 27 E HN 0.352 nan 8.360 nan 0.000 0.477 28 S N 0.585 116.258 115.700 -0.046 0.000 2.382 28 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 28 S C 1.725 176.299 174.600 -0.043 0.000 1.027 28 S CA 1.218 59.394 58.200 -0.041 0.000 0.991 28 S CB 0.060 63.236 63.200 -0.041 0.000 0.823 28 S HN 0.035 nan 8.310 nan 0.000 0.469 29 K N -0.302 120.067 120.400 -0.052 0.000 2.373 29 K HA 0.421 4.741 4.320 -0.000 0.000 0.200 29 K C -0.507 176.059 176.600 -0.057 0.000 1.054 29 K CA 0.137 56.391 56.287 -0.054 0.000 1.065 29 K CB 0.590 33.052 32.500 -0.064 0.000 0.886 29 K HN 0.193 nan 8.250 nan 0.000 0.546 30 L N 0.419 121.608 121.223 -0.057 0.000 2.393 30 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 30 L C -2.456 174.387 176.870 -0.045 0.000 1.002 30 L CA -2.279 52.528 54.840 -0.055 0.000 0.818 30 L CB 2.076 44.093 42.059 -0.071 0.000 1.369 30 L HN -0.235 nan 8.230 nan 0.000 0.412 31 P HA 0.198 nan 4.420 nan 0.000 0.230 31 P C -1.313 175.969 177.300 -0.030 0.000 1.791 31 P CA -0.073 63.009 63.100 -0.030 0.000 1.020 31 P CB -0.423 31.263 31.700 -0.025 0.000 1.977 32 L N -2.128 119.074 121.223 -0.034 0.000 2.424 32 L HA 0.976 5.316 4.340 -0.000 0.000 0.258 32 L C -1.066 175.784 176.870 -0.033 0.000 0.995 32 L CA -1.509 53.311 54.840 -0.033 0.000 0.821 32 L CB 1.583 43.618 42.059 -0.039 0.000 1.383 32 L HN -0.118 nan 8.230 nan 0.000 0.410 33 A N 2.692 125.495 122.820 -0.029 0.000 2.293 33 A HA 0.750 5.070 4.320 -0.000 0.000 0.312 33 A C -1.071 176.495 177.584 -0.029 0.000 1.309 33 A CA -0.295 51.725 52.037 -0.028 0.000 0.839 33 A CB 0.611 19.597 19.000 -0.023 0.000 1.155 33 A HN 0.876 nan 8.150 nan 0.000 0.501 34 L N 2.241 123.443 121.223 -0.036 0.000 2.296 34 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 34 L C 0.047 176.893 176.870 -0.040 0.000 1.023 34 L CA -0.251 54.565 54.840 -0.040 0.000 0.812 34 L CB 1.249 43.277 42.059 -0.051 0.000 1.223 34 L HN 0.829 nan 8.230 nan 0.000 0.421 35 E N 4.649 124.826 120.200 -0.039 0.000 2.244 35 E HA 0.493 4.843 4.350 -0.000 0.000 0.266 35 E C -1.349 175.215 176.600 -0.059 0.000 0.914 35 E CA -0.819 55.554 56.400 -0.043 0.000 0.794 35 E CB 1.893 31.572 29.700 -0.035 0.000 1.210 35 E HN 0.584 nan 8.360 nan 0.000 0.414 36 I N 2.255 122.785 120.570 -0.066 0.000 2.377 36 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 36 I C -0.623 175.433 176.117 -0.102 0.000 0.987 36 I CA -0.372 60.876 61.300 -0.086 0.000 1.185 36 I CB 2.063 40.018 38.000 -0.075 0.000 1.341 36 I HN 0.397 nan 8.210 nan 0.000 0.455 37 T N 6.858 121.325 114.554 -0.145 0.000 2.890 37 T HA 0.366 4.716 4.350 -0.000 0.000 0.295 37 T C -2.605 171.966 174.700 -0.215 0.000 0.993 37 T CA -1.312 60.687 62.100 -0.169 0.000 0.979 37 T CB 1.855 70.602 68.868 -0.201 0.000 0.967 37 T HN 0.207 nan 8.240 nan 0.000 0.441 38 P HA 0.230 nan 4.420 nan 0.000 0.271 38 P C 0.452 177.703 177.300 -0.081 0.000 1.218 38 P CA -0.449 62.591 63.100 -0.100 0.000 0.780 38 P CB 0.473 32.166 31.700 -0.013 0.000 0.901 39 F N 1.044 120.993 119.950 -0.001 0.000 2.091 39 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 39 F C 2.626 178.465 175.800 0.065 0.000 1.103 39 F CA 2.530 60.547 58.000 0.028 0.000 1.228 39 F CB -1.326 37.701 39.000 0.045 0.000 0.984 39 F HN 0.309 nan 8.300 nan 0.000 0.477 40 S N -0.592 115.274 115.700 0.277 0.000 2.440 40 S HA -0.235 4.235 4.470 -0.000 0.000 0.240 40 S C 1.623 176.402 174.600 0.299 0.000 1.014 40 S CA 1.750 60.105 58.200 0.258 0.000 0.980 40 S CB -0.500 62.815 63.200 0.191 0.000 0.775 40 S HN 0.574 nan 8.310 nan 0.000 0.499 41 E N -0.492 119.773 120.200 0.109 0.000 2.481 41 E HA 0.265 4.615 4.350 -0.000 0.000 0.198 41 E C 1.363 177.811 176.600 -0.253 0.000 1.027 41 E CA -0.211 56.126 56.400 -0.105 0.000 0.900 41 E CB 0.061 29.680 29.700 -0.134 0.000 0.993 41 E HN 0.291 nan 8.360 nan 0.000 0.482 42 L N 1.710 122.882 121.223 -0.085 0.000 2.013 42 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 42 L C 2.000 178.815 176.870 -0.092 0.000 1.073 42 L CA 1.679 56.393 54.840 -0.210 0.000 0.753 42 L CB -0.867 41.126 42.059 -0.110 0.000 0.890 42 L HN 0.501 nan 8.230 nan 0.000 0.432 43 W N -1.453 119.866 121.300 0.032 0.000 2.424 43 W HA -0.161 4.499 4.660 -0.000 0.000 0.264 43 W C 1.586 178.157 176.519 0.087 0.000 1.229 43 W CA 0.446 57.842 57.345 0.084 0.000 1.208 43 W CB -1.087 28.411 29.460 0.062 0.000 1.127 43 W HN 0.199 nan 8.180 nan 0.000 0.588 44 L N 0.857 121.583 121.223 -0.829 0.000 2.446 44 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 44 L C 2.405 179.110 176.870 -0.276 0.000 1.116 44 L CA 0.827 55.184 54.840 -0.804 0.000 0.844 44 L CB -0.270 41.176 42.059 -1.021 0.000 0.970 44 L HN -0.183 nan 8.230 nan 0.000 0.457 45 E N -0.372 119.768 120.200 -0.101 0.000 2.400 45 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 45 E C 1.572 178.333 176.600 0.268 0.000 1.012 45 E CA 0.134 56.599 56.400 0.108 0.000 0.875 45 E CB 0.315 30.126 29.700 0.184 0.000 0.859 45 E HN 0.462 nan 8.360 nan 0.000 0.498 46 E N 1.603 121.986 120.200 0.305 0.000 2.114 46 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 46 E C 1.074 177.690 176.600 0.025 0.000 1.008 46 E CA 1.212 57.741 56.400 0.215 0.000 0.810 46 E CB 0.143 29.982 29.700 0.230 0.000 0.739 46 E HN 0.072 nan 8.360 nan 0.000 0.456 47 N N 0.301 119.025 118.700 0.040 0.000 2.214 47 N HA 0.056 4.796 4.740 -0.000 0.000 0.214 47 N C -0.734 174.771 175.510 -0.009 0.000 1.132 47 N CA 0.045 53.096 53.050 0.003 0.000 0.856 47 N CB 0.650 39.151 38.487 0.023 0.000 1.020 47 N HN 0.073 nan 8.380 nan 0.000 0.509 48 K N 1.190 121.587 120.400 -0.005 0.000 2.237 48 K HA 0.139 4.459 4.320 -0.000 0.000 0.270 48 K C -1.485 175.100 176.600 -0.025 0.000 1.015 48 K CA -1.406 54.874 56.287 -0.012 0.000 0.949 48 K CB 1.033 33.531 32.500 -0.004 0.000 0.976 48 K HN -0.136 nan 8.250 nan 0.000 0.472 49 P HA -0.174 nan 4.420 nan 0.000 0.217 49 P C 0.670 177.951 177.300 -0.031 0.000 1.151 49 P CA 1.048 64.130 63.100 -0.031 0.000 0.828 49 P CB 0.204 31.890 31.700 -0.023 0.000 0.788 50 E N -0.302 119.885 120.200 -0.021 0.000 2.338 50 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 50 E C 1.588 178.182 176.600 -0.011 0.000 1.007 50 E CA 0.891 57.282 56.400 -0.015 0.000 0.849 50 E CB -1.131 28.563 29.700 -0.010 0.000 0.774 50 E HN 0.162 nan 8.360 nan 0.000 0.506 51 S N 1.077 116.769 115.700 -0.013 0.000 2.402 51 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 51 S C 1.787 176.338 174.600 -0.080 0.000 1.021 51 S CA 0.520 58.711 58.200 -0.014 0.000 0.974 51 S CB -0.157 63.022 63.200 -0.036 0.000 0.800 51 S HN 0.282 nan 8.310 nan 0.000 0.484 52 R N 0.745 121.191 120.500 -0.090 0.000 2.341 52 R HA 0.113 4.453 4.340 -0.000 0.000 0.213 52 R C 1.494 177.756 176.300 -0.063 0.000 1.082 52 R CA 0.613 56.655 56.100 -0.098 0.000 1.017 52 R CB -0.174 30.075 30.300 -0.084 0.000 0.860 52 R HN 0.183 nan 8.270 nan 0.000 0.473 53 S N 0.306 115.982 115.700 -0.040 0.000 2.556 53 S HA 0.203 4.673 4.470 -0.000 0.000 0.216 53 S C 0.645 175.238 174.600 -0.012 0.000 0.970 53 S CA -0.288 57.897 58.200 -0.025 0.000 0.912 53 S CB 0.286 63.474 63.200 -0.019 0.000 0.790 53 S HN 0.117 nan 8.310 nan 0.000 0.504 54 I N 2.151 122.718 120.570 -0.005 0.000 2.710 54 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 54 I C 1.152 177.277 176.117 0.013 0.000 1.181 54 I CA 0.578 61.890 61.300 0.019 0.000 1.430 54 I CB 0.672 38.709 38.000 0.062 0.000 1.367 54 I HN 0.220 nan 8.210 nan 0.000 0.577 55 Q N 5.300 125.111 119.800 0.018 0.000 2.245 55 Q HA 0.369 4.709 4.340 -0.000 0.000 0.236 55 Q C -0.060 175.959 176.000 0.032 0.000 0.842 55 Q CA 0.110 55.924 55.803 0.018 0.000 0.945 55 Q CB 1.262 30.005 28.738 0.007 0.000 1.122 55 Q HN 0.667 nan 8.270 nan 0.000 0.506 56 M N 1.190 120.814 119.600 0.040 0.000 2.322 56 M HA 0.373 4.853 4.480 -0.000 0.000 0.285 56 M C -2.164 174.173 176.300 0.060 0.000 1.119 56 M CA -0.461 54.867 55.300 0.048 0.000 0.953 56 M CB 1.846 34.461 32.600 0.025 0.000 1.701 56 M HN -0.020 nan 8.290 nan 0.000 0.479 57 L N 5.187 126.464 121.223 0.089 0.000 2.272 57 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 57 L C -0.759 176.123 176.870 0.021 0.000 1.032 57 L CA -1.002 53.891 54.840 0.088 0.000 0.810 57 L CB 1.701 43.884 42.059 0.207 0.000 1.205 57 L HN 0.420 nan 8.230 nan 0.000 0.422 58 V N 5.461 125.360 119.914 -0.025 0.000 2.368 58 V HA 0.293 4.413 4.120 -0.000 0.000 0.266 58 V C 0.301 176.340 176.094 -0.091 0.000 1.045 58 V CA -0.141 62.126 62.300 -0.056 0.000 0.899 58 V CB 1.121 32.903 31.823 -0.068 0.000 1.006 58 V HN 0.498 nan 8.190 nan 0.000 0.470 59 I N 4.300 124.801 120.570 -0.114 0.000 2.304 59 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 59 I C 0.109 176.222 176.117 -0.006 0.000 1.018 59 I CA -0.269 60.958 61.300 -0.121 0.000 1.260 59 I CB 1.249 39.036 38.000 -0.355 0.000 1.390 59 I HN 0.484 nan 8.210 nan 0.000 0.475 60 D N 5.804 126.240 120.400 0.060 0.000 2.422 60 D HA -0.008 4.632 4.640 -0.000 0.000 0.227 60 D C 0.715 177.147 176.300 0.221 0.000 1.190 60 D CA -0.006 54.066 54.000 0.120 0.000 0.905 60 D CB 0.420 41.266 40.800 0.077 0.000 1.034 60 D HN 0.390 nan 8.370 nan 0.000 0.507 61 Y N 2.234 122.573 120.300 0.066 0.000 2.333 61 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 61 Y C 2.434 178.381 175.900 0.078 0.000 1.144 61 Y CA 1.752 59.895 58.100 0.071 0.000 1.228 61 Y CB 0.096 38.583 38.460 0.045 0.000 0.985 61 Y HN 0.452 nan 8.280 nan 0.000 0.542 62 S N -0.879 114.931 115.700 0.184 0.000 2.607 62 S HA 0.018 4.487 4.470 -0.000 0.000 0.224 62 S C 1.352 175.999 174.600 0.078 0.000 0.969 62 S CA 0.190 58.462 58.200 0.119 0.000 0.927 62 S CB -0.037 63.230 63.200 0.112 0.000 0.772 62 S HN 0.267 nan 8.310 nan 0.000 0.533 63 R N 0.271 120.831 120.500 0.100 0.000 2.600 63 R HA 0.479 4.818 4.340 -0.000 0.000 0.392 63 R C -0.304 176.003 176.300 0.013 0.000 1.032 63 R CA -0.203 55.969 56.100 0.120 0.000 1.139 63 R CB 0.086 30.521 30.300 0.226 0.000 1.400 63 R HN 0.457 nan 8.270 nan 0.000 0.566 64 I N 1.528 121.980 120.570 -0.198 0.000 2.566 64 I HA 0.258 4.428 4.170 -0.000 0.000 0.303 64 I C -0.268 175.609 176.117 -0.400 0.000 0.983 64 I CA -0.168 60.787 61.300 -0.575 0.000 1.235 64 I CB 1.414 39.007 38.000 -0.678 0.000 1.386 64 I HN 0.117 nan 8.210 nan 0.000 0.494 65 S N 2.904 118.358 115.700 -0.410 0.000 2.565 65 S HA 0.317 4.787 4.470 -0.000 0.000 0.269 65 S C -0.271 174.220 174.600 -0.181 0.000 1.153 65 S CA -0.846 57.219 58.200 -0.226 0.000 0.835 65 S CB 1.499 64.609 63.200 -0.149 0.000 1.122 65 S HN 0.597 nan 8.310 nan 0.000 0.462 66 D N 1.454 121.793 120.400 -0.101 0.000 2.178 66 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 66 D C 1.434 177.712 176.300 -0.036 0.000 0.980 66 D CA 1.786 55.755 54.000 -0.051 0.000 0.842 66 D CB -0.243 40.547 40.800 -0.016 0.000 0.948 66 D HN 0.786 nan 8.370 nan 0.000 0.472 67 D N 0.515 120.886 120.400 -0.050 0.000 2.347 67 D HA -0.093 4.547 4.640 -0.000 0.000 0.215 67 D C 1.875 178.165 176.300 -0.018 0.000 0.976 67 D CA 0.450 54.428 54.000 -0.038 0.000 0.884 67 D CB -0.263 40.512 40.800 -0.041 0.000 0.915 67 D HN 0.317 nan 8.370 nan 0.000 0.526 68 V N -2.085 117.806 119.914 -0.039 0.000 3.506 68 V HA 0.110 4.230 4.120 -0.000 0.000 0.263 68 V C 2.433 178.584 176.094 0.096 0.000 1.203 68 V CA 0.016 62.328 62.300 0.020 0.000 1.133 68 V CB -0.769 31.020 31.823 -0.057 0.000 0.802 68 V HN 0.008 nan 8.190 nan 0.000 0.459 69 L N 0.773 122.031 121.223 0.057 0.000 2.083 69 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 69 L C 2.795 179.818 176.870 0.254 0.000 1.083 69 L CA 2.192 57.115 54.840 0.139 0.000 0.752 69 L CB -1.032 41.072 42.059 0.075 0.000 0.899 69 L HN 0.334 nan 8.230 nan 0.000 0.433 70 T N -1.196 113.483 114.554 0.208 0.000 2.777 70 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 70 T C 1.468 176.297 174.700 0.216 0.000 1.040 70 T CA 1.236 63.471 62.100 0.225 0.000 1.141 70 T CB -0.201 68.702 68.868 0.057 0.000 0.868 70 T HN 0.293 nan 8.240 nan 0.000 0.444 71 D N 0.164 120.686 120.400 0.204 0.000 2.123 71 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 71 D C 1.699 178.193 176.300 0.323 0.000 0.992 71 D CA 1.046 55.194 54.000 0.246 0.000 0.833 71 D CB -0.374 40.579 40.800 0.255 0.000 0.954 71 D HN 0.451 nan 8.370 nan 0.000 0.455 72 Y N 2.032 122.495 120.300 0.272 0.000 2.114 72 Y HA -0.281 4.268 4.550 -0.000 0.000 0.284 72 Y C 2.570 178.681 175.900 0.353 0.000 1.143 72 Y CA 2.487 60.797 58.100 0.349 0.000 1.135 72 Y CB -0.379 38.330 38.460 0.415 0.000 0.980 72 Y HN -0.004 nan 8.280 nan 0.000 0.499 73 S N -0.527 115.398 115.700 0.375 0.000 2.383 73 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 73 S C 2.095 176.790 174.600 0.159 0.000 1.030 73 S CA 1.452 59.803 58.200 0.251 0.000 1.002 73 S CB -1.242 62.102 63.200 0.240 0.000 0.829 73 S HN 0.622 nan 8.310 nan 0.000 0.467 74 S N 1.026 116.834 115.700 0.180 0.000 2.414 74 S HA 0.041 4.511 4.470 -0.000 0.000 0.227 74 S C 1.559 176.251 174.600 0.154 0.000 1.022 74 S CA 0.489 58.787 58.200 0.164 0.000 0.958 74 S CB -0.927 62.362 63.200 0.148 0.000 0.797 74 S HN 0.485 nan 8.310 nan 0.000 0.493 75 F N 2.724 122.677 119.950 0.005 0.000 2.102 75 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 75 F C 2.440 178.179 175.800 -0.102 0.000 1.105 75 F CA 1.540 59.512 58.000 -0.046 0.000 1.239 75 F CB -0.242 38.717 39.000 -0.069 0.000 0.991 75 F HN 0.024 nan 8.300 nan 0.000 0.474 76 K N -0.119 120.235 120.400 -0.077 0.000 2.009 76 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 76 K C 2.191 178.743 176.600 -0.080 0.000 1.049 76 K CA 2.131 58.339 56.287 -0.133 0.000 0.929 76 K CB -1.013 31.417 32.500 -0.117 0.000 0.714 76 K HN 0.460 nan 8.250 nan 0.000 0.440 77 H N 0.343 119.365 119.070 -0.080 0.000 2.389 77 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 77 H C 1.842 177.119 175.328 -0.085 0.000 1.081 77 H CA 1.593 57.612 56.048 -0.049 0.000 1.345 77 H CB 0.108 29.868 29.762 -0.004 0.000 1.393 77 H HN 0.041 nan 8.280 nan 0.000 0.520 78 I N 0.051 120.542 120.570 -0.132 0.000 2.162 78 I HA -0.181 3.989 4.170 -0.000 0.000 0.238 78 I C 2.546 178.501 176.117 -0.271 0.000 1.076 78 I CA 1.668 62.852 61.300 -0.194 0.000 1.353 78 I CB -1.402 36.539 38.000 -0.098 0.000 1.063 78 I HN 0.463 nan 8.210 nan 0.000 0.408 79 S N 0.464 115.931 115.700 -0.389 0.000 2.427 79 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 79 S C 1.209 175.619 174.600 -0.316 0.000 1.047 79 S CA 0.357 58.312 58.200 -0.409 0.000 0.953 79 S CB -0.518 62.281 63.200 -0.669 0.000 0.824 79 S HN 0.552 nan 8.310 nan 0.000 0.502 80 C N 0.238 119.347 119.300 -0.318 0.000 3.471 80 C HA 0.586 5.046 4.460 -0.000 0.000 0.191 80 C C -1.883 173.051 174.990 -0.093 0.000 1.480 80 C CA -1.569 57.347 59.018 -0.171 0.000 1.281 80 C CB 0.376 28.039 27.740 -0.127 0.000 1.898 80 C HN 0.285 nan 8.230 nan 0.000 0.533 81 P HA -0.034 nan 4.420 nan 0.000 0.226 81 P C 0.549 177.861 177.300 0.020 0.000 1.153 81 P CA 1.480 64.566 63.100 -0.023 0.000 0.777 81 P CB 0.325 31.987 31.700 -0.065 0.000 0.794 82 D N -0.427 119.973 120.400 -0.000 0.000 2.360 82 D HA 0.152 4.792 4.640 -0.000 0.000 0.210 82 D C 0.936 177.255 176.300 0.032 0.000 1.047 82 D CA 0.035 54.045 54.000 0.016 0.000 0.854 82 D CB -0.045 40.754 40.800 -0.003 0.000 0.936 82 D HN 0.084 nan 8.370 nan 0.000 0.514 83 A N 1.163 124.007 122.820 0.040 0.000 2.498 83 A HA 0.106 4.426 4.320 -0.000 0.000 0.239 83 A C 0.693 178.329 177.584 0.087 0.000 1.068 83 A CA -0.030 52.042 52.037 0.057 0.000 0.766 83 A CB 0.410 19.451 19.000 0.068 0.000 1.003 83 A HN -0.058 nan 8.150 nan 0.000 0.497 84 K N 1.282 121.725 120.400 0.073 0.000 2.219 84 K HA 0.271 4.590 4.320 -0.000 0.000 0.258 84 K C -0.196 176.469 176.600 0.108 0.000 1.008 84 K CA 0.065 56.401 56.287 0.082 0.000 0.928 84 K CB 0.558 33.091 32.500 0.056 0.000 0.983 84 K HN 0.838 nan 8.250 nan 0.000 0.484 85 E N 0.466 120.736 120.200 0.117 0.000 2.238 85 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 85 E C -1.147 175.467 176.600 0.024 0.000 0.887 85 E CA -1.060 55.395 56.400 0.091 0.000 0.769 85 E CB 1.999 31.793 29.700 0.157 0.000 1.187 85 E HN 0.063 nan 8.360 nan 0.000 0.416 86 V N 3.120 123.022 119.914 -0.020 0.000 2.577 86 V HA 0.274 4.394 4.120 -0.000 0.000 0.303 86 V C -0.709 175.349 176.094 -0.060 0.000 1.042 86 V CA -0.790 61.514 62.300 0.007 0.000 0.872 86 V CB 1.461 33.335 31.823 0.085 0.000 0.998 86 V HN 0.617 nan 8.190 nan 0.000 0.423 87 I N 6.100 126.617 120.570 -0.088 0.000 2.396 87 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 87 I C 0.147 176.278 176.117 0.023 0.000 0.999 87 I CA 0.066 61.295 61.300 -0.118 0.000 1.310 87 I CB 1.288 39.150 38.000 -0.229 0.000 1.404 87 I HN 0.588 nan 8.210 nan 0.000 0.496 88 I N 2.455 123.049 120.570 0.040 0.000 2.957 88 I HA 0.596 4.766 4.170 -0.000 0.000 0.310 88 I C -0.018 176.149 176.117 0.084 0.000 1.063 88 I CA -0.896 60.451 61.300 0.079 0.000 1.033 88 I CB 1.787 39.800 38.000 0.022 0.000 1.230 88 I HN 0.539 nan 8.210 nan 0.000 0.447 89 N N 0.872 119.628 118.700 0.093 0.000 2.725 89 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 89 N C -0.220 175.369 175.510 0.133 0.000 1.103 89 N CA 0.703 53.825 53.050 0.120 0.000 0.707 89 N CB -1.879 36.683 38.487 0.125 0.000 1.043 89 N HN 0.816 nan 8.380 nan 0.000 0.553 90 C N 1.489 120.802 119.300 0.021 0.000 2.653 90 C HA 0.242 4.702 4.460 -0.000 0.000 0.421 90 C C -1.665 173.416 174.990 0.152 0.000 1.334 90 C CA -1.028 57.945 59.018 -0.075 0.000 1.885 90 C CB -0.242 27.290 27.740 -0.346 0.000 2.645 90 C HN 0.239 nan 8.230 nan 0.000 0.601 91 P HA 0.069 nan 4.420 nan 0.000 0.268 91 P C 0.394 177.794 177.300 0.166 0.000 1.204 91 P CA 0.297 63.481 63.100 0.140 0.000 0.768 91 P CB 0.446 32.207 31.700 0.102 0.000 0.842 92 Q N 2.017 121.864 119.800 0.078 0.000 2.096 92 Q HA -0.156 4.183 4.340 -0.000 0.000 0.204 92 Q C 0.651 176.580 176.000 -0.119 0.000 0.982 92 Q CA 1.684 57.421 55.803 -0.110 0.000 0.850 92 Q CB -0.386 28.276 28.738 -0.126 0.000 0.901 92 Q HN 0.644 nan 8.270 nan 0.000 0.422 93 D N -0.369 119.994 120.400 -0.060 0.000 2.690 93 D HA 0.054 4.694 4.640 -0.000 0.000 0.236 93 D C 0.429 176.676 176.300 -0.088 0.000 1.218 93 D CA -0.103 53.848 54.000 -0.081 0.000 0.829 93 D CB -0.023 40.745 40.800 -0.054 0.000 1.009 93 D HN 0.109 nan 8.370 nan 0.000 0.482 94 I N 1.016 121.539 120.570 -0.080 0.000 2.532 94 I HA 0.072 4.241 4.170 -0.000 0.000 0.292 94 I C 0.293 176.285 176.117 -0.209 0.000 1.014 94 I CA -0.434 60.813 61.300 -0.088 0.000 1.340 94 I CB 1.679 39.645 38.000 -0.056 0.000 1.422 94 I HN 0.007 nan 8.210 nan 0.000 0.528 95 E N 6.187 126.276 120.200 -0.185 0.000 2.129 95 E HA 0.034 4.384 4.350 -0.000 0.000 0.283 95 E C 0.794 177.227 176.600 -0.279 0.000 1.080 95 E CA -0.465 55.778 56.400 -0.262 0.000 0.867 95 E CB 0.498 30.101 29.700 -0.162 0.000 1.056 95 E HN 0.523 nan 8.360 nan 0.000 0.404 96 H N 4.404 123.343 119.070 -0.218 0.000 2.330 96 H HA -0.221 4.335 4.556 -0.000 0.000 0.290 96 H C 1.293 176.160 175.328 -0.768 0.000 1.111 96 H CA 1.821 57.643 56.048 -0.375 0.000 1.226 96 H CB 0.061 29.630 29.762 -0.323 0.000 1.355 96 H HN 0.513 nan 8.280 nan 0.000 0.485 97 K N 0.617 120.632 120.400 -0.641 0.000 2.283 97 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 97 K C 2.362 178.646 176.600 -0.525 0.000 1.048 97 K CA 0.569 56.310 56.287 -0.910 0.000 0.948 97 K CB 0.008 32.248 32.500 -0.434 0.000 0.742 97 K HN 0.236 nan 8.250 nan 0.000 0.458 98 L N 0.800 121.844 121.223 -0.298 0.000 2.201 98 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 98 L C 2.164 178.998 176.870 -0.061 0.000 1.105 98 L CA 0.843 55.604 54.840 -0.131 0.000 0.775 98 L CB -0.516 41.523 42.059 -0.033 0.000 0.913 98 L HN 0.189 nan 8.230 nan 0.000 0.440 99 L N -1.198 119.979 121.223 -0.078 0.000 2.217 99 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 99 L C 2.388 179.444 176.870 0.309 0.000 1.107 99 L CA 0.677 55.630 54.840 0.188 0.000 0.783 99 L CB -0.439 41.720 42.059 0.167 0.000 0.919 99 L HN 0.183 nan 8.230 nan 0.000 0.442 100 F N 1.289 121.233 119.950 -0.009 0.000 2.408 100 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 100 F C 2.333 178.144 175.800 0.018 0.000 1.090 100 F CA 0.910 58.904 58.000 -0.010 0.000 1.427 100 F CB -0.905 37.974 39.000 -0.200 0.000 1.070 100 F HN 0.258 nan 8.300 nan 0.000 0.549 101 K N -0.580 119.837 120.400 0.027 0.000 2.288 101 K HA -0.162 4.158 4.320 -0.000 0.000 0.201 101 K C 0.098 176.601 176.600 -0.162 0.000 1.048 101 K CA 0.731 56.914 56.287 -0.174 0.000 0.956 101 K CB -0.720 31.532 32.500 -0.412 0.000 0.746 101 K HN 0.146 nan 8.250 nan 0.000 0.461 102 W N 3.081 124.508 121.300 0.211 0.000 2.581 102 W HA 0.224 4.884 4.660 -0.000 0.000 0.359 102 W C 0.376 177.029 176.519 0.223 0.000 1.167 102 W CA -1.087 56.389 57.345 0.219 0.000 1.517 102 W CB 0.033 29.610 29.460 0.195 0.000 1.519 102 W HN 0.030 nan 8.180 nan 0.000 0.431 103 N N 1.748 120.663 118.700 0.359 0.000 2.364 103 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 103 N C 0.535 176.166 175.510 0.202 0.000 1.022 103 N CA 1.105 54.300 53.050 0.242 0.000 0.883 103 N CB 0.014 38.613 38.487 0.186 0.000 0.965 103 N HN 0.518 nan 8.380 nan 0.000 0.438 104 N N 0.478 119.327 118.700 0.248 0.000 2.401 104 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 104 N C -0.523 175.081 175.510 0.157 0.000 1.238 104 N CA -0.321 52.826 53.050 0.163 0.000 0.889 104 N CB 0.773 39.349 38.487 0.148 0.000 1.196 104 N HN 0.056 nan 8.380 nan 0.000 0.511 105 L N 1.697 123.048 121.223 0.214 0.000 2.628 105 L HA -0.040 4.300 4.340 -0.000 0.000 0.274 105 L C 1.052 177.953 176.870 0.052 0.000 1.209 105 L CA 0.476 55.420 54.840 0.173 0.000 0.930 105 L CB 0.547 42.784 42.059 0.296 0.000 1.183 105 L HN 0.149 nan 8.230 nan 0.000 0.492 106 A N 3.609 126.456 122.820 0.044 0.000 2.127 106 A HA 0.686 5.006 4.320 -0.000 0.000 0.204 106 A C 0.766 178.374 177.584 0.039 0.000 1.243 106 A CA 0.612 52.663 52.037 0.024 0.000 0.887 106 A CB 0.038 19.064 19.000 0.044 0.000 0.933 106 A HN 0.867 nan 8.150 nan 0.000 0.479 107 G N -1.301 107.523 108.800 0.041 0.000 2.703 107 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 107 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 107 G C -1.816 173.034 174.900 -0.083 0.000 1.451 107 G CA -0.276 44.836 45.100 0.019 0.000 0.869 107 G HN 0.442 nan 8.290 nan 0.000 0.516 108 V N 0.684 120.448 119.914 -0.250 0.000 2.588 108 V HA 0.679 4.799 4.120 -0.000 0.000 0.304 108 V C -1.148 174.552 176.094 -0.657 0.000 1.042 108 V CA -0.667 61.405 62.300 -0.380 0.000 0.877 108 V CB 1.430 33.013 31.823 -0.399 0.000 0.996 108 V HN 0.601 nan 8.190 nan 0.000 0.425 109 F N 3.222 123.003 119.950 -0.283 0.000 2.520 109 F HA 0.692 5.218 4.527 -0.000 0.000 0.322 109 F C -0.316 175.306 175.800 -0.297 0.000 1.103 109 F CA -0.668 57.224 58.000 -0.181 0.000 0.926 109 F CB 1.647 40.613 39.000 -0.057 0.000 1.154 109 F HN 0.344 nan 8.300 nan 0.000 0.453 110 Y N 2.289 122.718 120.300 0.215 0.000 2.453 110 Y HA 0.318 4.868 4.550 -0.000 0.000 0.326 110 Y C 1.413 177.381 175.900 0.115 0.000 1.186 110 Y CA -0.681 57.489 58.100 0.116 0.000 1.200 110 Y CB 0.974 39.478 38.460 0.074 0.000 1.247 110 Y HN 0.609 nan 8.280 nan 0.000 0.482 111 I N 1.199 121.923 120.570 0.257 0.000 2.623 111 I HA -0.262 3.908 4.170 -0.000 0.000 0.261 111 I C 0.376 176.578 176.117 0.142 0.000 1.204 111 I CA 1.776 63.175 61.300 0.166 0.000 1.444 111 I CB 0.006 38.090 38.000 0.139 0.000 1.094 111 I HN 0.737 nan 8.210 nan 0.000 0.451 112 D N -1.217 119.281 120.400 0.164 0.000 2.696 112 D HA 0.149 4.789 4.640 -0.000 0.000 0.269 112 D C -0.257 176.128 176.300 0.143 0.000 1.319 112 D CA -0.421 53.653 54.000 0.122 0.000 0.826 112 D CB -0.380 40.473 40.800 0.088 0.000 1.086 112 D HN 0.062 nan 8.370 nan 0.000 0.481 113 D N 1.720 122.234 120.400 0.190 0.000 2.304 113 D HA 0.196 4.836 4.640 -0.000 0.000 0.250 113 D C 0.274 176.651 176.300 0.130 0.000 1.107 113 D CA -0.108 54.017 54.000 0.208 0.000 0.885 113 D CB 1.414 42.410 40.800 0.327 0.000 1.192 113 D HN 0.265 nan 8.370 nan 0.000 0.436 114 D N 0.711 121.175 120.400 0.107 0.000 2.423 114 D HA 0.073 4.713 4.640 -0.000 0.000 0.255 114 D C 1.298 177.612 176.300 0.024 0.000 1.174 114 D CA -0.501 53.532 54.000 0.055 0.000 1.008 114 D CB 0.728 41.558 40.800 0.049 0.000 1.101 114 D HN 0.039 nan 8.370 nan 0.000 0.516 115 M N -0.005 119.588 119.600 -0.013 0.000 2.213 115 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 115 M C 0.920 177.187 176.300 -0.056 0.000 1.062 115 M CA 1.252 56.518 55.300 -0.057 0.000 1.105 115 M CB -0.808 31.757 32.600 -0.057 0.000 1.385 115 M HN 0.488 nan 8.290 nan 0.000 0.417 116 D N 0.270 120.659 120.400 -0.017 0.000 2.116 116 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 116 D C 1.890 178.185 176.300 -0.009 0.000 0.998 116 D CA 1.576 55.571 54.000 -0.010 0.000 0.836 116 D CB -0.029 40.782 40.800 0.020 0.000 0.951 116 D HN 0.247 nan 8.370 nan 0.000 0.449 117 T N 0.019 114.598 114.554 0.041 0.000 2.737 117 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 117 T C 1.792 176.485 174.700 -0.011 0.000 1.038 117 T CA 0.455 62.620 62.100 0.108 0.000 1.144 117 T CB -0.299 68.730 68.868 0.269 0.000 0.866 117 T HN 0.028 nan 8.240 nan 0.000 0.434 118 L N 1.209 122.352 121.223 -0.133 0.000 2.079 118 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 118 L C 1.939 178.533 176.870 -0.461 0.000 1.081 118 L CA 1.585 56.098 54.840 -0.546 0.000 0.752 118 L CB -0.530 41.216 42.059 -0.522 0.000 0.896 118 L HN 0.216 nan 8.230 nan 0.000 0.433 119 I N -0.623 119.786 120.570 -0.269 0.000 2.406 119 I HA -0.202 3.967 4.170 -0.000 0.000 0.249 119 I C 2.397 178.384 176.117 -0.217 0.000 1.122 119 I CA 1.053 62.223 61.300 -0.217 0.000 1.431 119 I CB -1.132 36.785 38.000 -0.139 0.000 1.087 119 I HN 0.397 nan 8.210 nan 0.000 0.424 120 K N 1.199 121.464 120.400 -0.224 0.000 2.025 120 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 120 K C 2.155 178.472 176.600 -0.472 0.000 1.049 120 K CA 1.659 57.801 56.287 -0.241 0.000 0.933 120 K CB -0.341 32.072 32.500 -0.145 0.000 0.714 120 K HN 0.275 nan 8.250 nan 0.000 0.438 121 G N 1.015 109.295 108.800 -0.867 0.000 2.404 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 121 G C 1.470 176.157 174.900 -0.355 0.000 1.174 121 G CA 0.618 44.950 45.100 -1.280 0.000 0.780 121 G HN 0.154 nan 8.290 nan 0.000 0.537 122 M N 2.048 121.509 119.600 -0.232 0.000 2.149 122 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 122 M C 2.945 179.182 176.300 -0.104 0.000 1.064 122 M CA 1.772 56.987 55.300 -0.141 0.000 1.102 122 M CB -1.070 31.392 32.600 -0.231 0.000 1.369 122 M HN 0.459 nan 8.290 nan 0.000 0.408 123 S N -0.056 115.565 115.700 -0.132 0.000 2.402 123 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 123 S C 1.823 176.400 174.600 -0.038 0.000 1.021 123 S CA 0.787 58.941 58.200 -0.078 0.000 0.974 123 S CB -0.244 62.910 63.200 -0.076 0.000 0.800 123 S HN 0.470 nan 8.310 nan 0.000 0.484 124 K N 0.804 121.183 120.400 -0.036 0.000 2.076 124 K HA 0.160 4.480 4.320 -0.000 0.000 0.204 124 K C 2.070 178.706 176.600 0.059 0.000 1.051 124 K CA 1.181 57.494 56.287 0.044 0.000 0.949 124 K CB -0.452 32.131 32.500 0.139 0.000 0.726 124 K HN 0.384 nan 8.250 nan 0.000 0.443 125 I N 1.303 121.909 120.570 0.060 0.000 2.151 125 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 125 I C 2.034 178.169 176.117 0.030 0.000 1.080 125 I CA 1.097 62.434 61.300 0.063 0.000 1.339 125 I CB -0.274 37.773 38.000 0.078 0.000 1.039 125 I HN 0.020 nan 8.210 nan 0.000 0.409 126 L N -0.018 121.211 121.223 0.009 0.000 2.261 126 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 126 L C 2.058 178.931 176.870 0.004 0.000 1.114 126 L CA 1.718 56.558 54.840 -0.000 0.000 0.777 126 L CB -0.782 41.267 42.059 -0.016 0.000 0.910 126 L HN 0.327 nan 8.230 nan 0.000 0.440 127 Q N -0.882 118.924 119.800 0.011 0.000 2.280 127 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 127 Q C -0.278 175.732 176.000 0.017 0.000 0.903 127 Q CA 0.008 55.819 55.803 0.013 0.000 0.948 127 Q CB 0.329 29.077 28.738 0.017 0.000 1.058 127 Q HN 0.294 nan 8.270 nan 0.000 0.493 128 D N 0.289 120.700 120.400 0.020 0.000 3.068 128 D HA -0.139 4.501 4.640 -0.000 0.000 0.218 128 D C -0.655 175.658 176.300 0.023 0.000 1.145 128 D CA 0.938 54.948 54.000 0.017 0.000 0.896 128 D CB -0.937 39.867 40.800 0.008 0.000 1.105 128 D HN 0.482 nan 8.370 nan 0.000 0.423 129 E N -0.527 119.698 120.200 0.042 0.000 2.280 129 E HA 0.573 4.922 4.350 -0.000 0.000 0.261 129 E C 0.773 177.415 176.600 0.071 0.000 1.088 129 E CA -0.561 55.872 56.400 0.056 0.000 0.915 129 E CB 0.996 30.749 29.700 0.088 0.000 1.141 129 E HN 0.094 nan 8.360 nan 0.000 0.433 130 M N 0.967 120.604 119.600 0.061 0.000 2.478 130 M HA 0.267 4.747 4.480 -0.000 0.000 0.327 130 M C -0.551 175.842 176.300 0.155 0.000 1.187 130 M CA -0.442 54.896 55.300 0.063 0.000 1.022 130 M CB 1.665 34.247 32.600 -0.031 0.000 1.629 130 M HN 0.527 nan 8.290 nan 0.000 0.461 131 W N 4.882 126.121 121.300 -0.101 0.000 1.986 131 W HA 0.510 5.170 4.660 -0.000 0.000 0.287 131 W C -2.276 174.130 176.519 -0.188 0.000 0.866 131 W CA -0.363 56.890 57.345 -0.153 0.000 2.056 131 W CB 0.451 29.768 29.460 -0.238 0.000 2.290 131 W HN 0.558 nan 8.180 nan 0.000 0.396 132 L N 1.681 122.761 121.223 -0.238 0.000 2.334 132 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 132 L C 1.093 177.807 176.870 -0.261 0.000 1.020 132 L CA -0.546 54.175 54.840 -0.198 0.000 0.812 132 L CB 1.812 43.818 42.059 -0.090 0.000 1.264 132 L HN -0.179 nan 8.230 nan 0.000 0.439 133 T N 0.432 114.897 114.554 -0.148 0.000 2.802 133 T HA 0.105 4.455 4.350 -0.000 0.000 0.305 133 T C 1.377 176.012 174.700 -0.109 0.000 1.053 133 T CA -0.388 61.633 62.100 -0.133 0.000 1.058 133 T CB 0.671 69.531 68.868 -0.014 0.000 0.988 133 T HN 0.504 nan 8.240 nan 0.000 0.539 134 R N 1.987 122.423 120.500 -0.108 0.000 2.082 134 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 134 R C 2.415 178.677 176.300 -0.062 0.000 1.136 134 R CA 1.509 57.562 56.100 -0.079 0.000 0.935 134 R CB -0.485 29.773 30.300 -0.069 0.000 0.842 134 R HN 0.615 nan 8.270 nan 0.000 0.430 135 K N 0.878 121.240 120.400 -0.063 0.000 2.020 135 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 135 K C 2.140 178.604 176.600 -0.226 0.000 1.050 135 K CA 0.993 57.225 56.287 -0.093 0.000 0.929 135 K CB -0.724 31.761 32.500 -0.026 0.000 0.714 135 K HN 0.062 nan 8.250 nan 0.000 0.443 136 L N 1.365 122.446 121.223 -0.235 0.000 2.012 136 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 136 L C 2.353 179.254 176.870 0.051 0.000 1.073 136 L CA 2.133 56.827 54.840 -0.243 0.000 0.748 136 L CB -1.155 40.919 42.059 0.024 0.000 0.891 136 L HN 0.216 nan 8.230 nan 0.000 0.431 137 A N -0.987 121.866 122.820 0.056 0.000 1.892 137 A HA -0.361 3.958 4.320 -0.000 0.000 0.218 137 A C 2.340 179.999 177.584 0.125 0.000 1.188 137 A CA 2.252 54.346 52.037 0.095 0.000 0.631 137 A CB -0.898 18.098 19.000 -0.006 0.000 0.822 137 A HN 0.700 nan 8.150 nan 0.000 0.447 138 Q N -0.888 118.937 119.800 0.041 0.000 2.096 138 Q HA -0.228 4.111 4.340 -0.000 0.000 0.204 138 Q C 1.899 177.952 176.000 0.087 0.000 0.982 138 Q CA 1.683 57.514 55.803 0.046 0.000 0.850 138 Q CB -0.158 28.583 28.738 0.006 0.000 0.901 138 Q HN 0.683 nan 8.270 nan 0.000 0.422 139 E N -0.225 120.004 120.200 0.049 0.000 2.058 139 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 139 E C 1.853 178.640 176.600 0.310 0.000 0.997 139 E CA 1.160 57.630 56.400 0.117 0.000 0.801 139 E CB -0.433 29.230 29.700 -0.063 0.000 0.746 139 E HN 0.496 nan 8.360 nan 0.000 0.450 140 Y N 1.168 121.642 120.300 0.291 0.000 2.030 140 Y HA -0.241 4.309 4.550 -0.000 0.000 0.274 140 Y C 2.519 178.539 175.900 0.199 0.000 1.153 140 Y CA 1.563 59.788 58.100 0.210 0.000 1.115 140 Y CB -0.557 37.952 38.460 0.080 0.000 0.969 140 Y HN -0.020 nan 8.280 nan 0.000 0.488 141 I N -1.019 119.727 120.570 0.293 0.000 2.087 141 I HA -0.388 3.782 4.170 -0.000 0.000 0.240 141 I C 2.197 178.413 176.117 0.166 0.000 1.054 141 I CA 1.164 62.576 61.300 0.186 0.000 1.311 141 I CB -0.703 37.364 38.000 0.110 0.000 1.024 141 I HN 0.182 nan 8.210 nan 0.000 0.402 142 L N 0.332 121.641 121.223 0.144 0.000 1.976 142 L HA -0.331 4.009 4.340 -0.000 0.000 0.223 142 L C 2.558 179.490 176.870 0.104 0.000 1.081 142 L CA 2.287 57.192 54.840 0.107 0.000 0.784 142 L CB -1.407 40.713 42.059 0.102 0.000 0.896 142 L HN 0.334 nan 8.230 nan 0.000 0.438 143 H N -2.044 117.053 119.070 0.045 0.000 2.280 143 H HA -0.255 4.300 4.556 -0.000 0.000 0.294 143 H C 2.241 177.484 175.328 -0.143 0.000 1.064 143 H CA 2.511 58.521 56.048 -0.064 0.000 1.208 143 H CB -0.448 29.255 29.762 -0.100 0.000 1.365 143 H HN 0.289 nan 8.280 nan 0.000 0.511 144 Y N 0.298 120.658 120.300 0.101 0.000 2.070 144 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 144 Y C 3.103 178.988 175.900 -0.025 0.000 1.148 144 Y CA 1.937 60.053 58.100 0.026 0.000 1.125 144 Y CB -0.511 37.969 38.460 0.034 0.000 0.975 144 Y HN 0.210 nan 8.280 nan 0.000 0.492 145 R N 0.650 121.243 120.500 0.154 0.000 2.133 145 R HA -0.219 4.121 4.340 -0.000 0.000 0.247 145 R C 1.822 178.131 176.300 0.015 0.000 1.151 145 R CA 1.435 57.578 56.100 0.072 0.000 0.971 145 R CB -0.539 29.799 30.300 0.063 0.000 0.866 145 R HN 0.316 nan 8.270 nan 0.000 0.447 146 A N -0.387 122.419 122.820 -0.022 0.000 2.250 146 A HA 0.193 4.513 4.320 -0.000 0.000 0.208 146 A C 1.294 178.815 177.584 -0.106 0.000 1.254 146 A CA 0.813 52.812 52.037 -0.064 0.000 0.858 146 A CB -0.553 18.399 19.000 -0.080 0.000 0.820 146 A HN 0.683 nan 8.150 nan 0.000 0.484 147 G N -0.830 107.916 108.800 -0.090 0.000 2.176 147 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 147 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 147 G C -0.048 174.755 174.900 -0.163 0.000 0.979 147 G CA 0.231 45.276 45.100 -0.091 0.000 0.641 147 G HN 0.648 nan 8.290 nan 0.000 0.530 148 N N 0.502 119.000 118.700 -0.336 0.000 2.524 148 N HA 0.660 5.400 4.740 -0.000 0.000 0.283 148 N C 0.907 176.147 175.510 -0.449 0.000 1.142 148 N CA 0.223 52.986 53.050 -0.478 0.000 0.984 148 N CB 1.678 39.632 38.487 -0.888 0.000 1.155 148 N HN 0.506 nan 8.380 nan 0.000 0.467 149 S N -0.357 115.213 115.700 -0.216 0.000 3.375 149 S HA 0.315 4.784 4.470 -0.000 0.000 0.178 149 S C 0.056 174.657 174.600 0.001 0.000 0.868 149 S CA -0.484 57.657 58.200 -0.097 0.000 1.129 149 S CB -0.240 62.979 63.200 0.032 0.000 1.035 149 S HN 0.170 nan 8.310 nan 0.000 0.840 150 V N 3.742 123.656 119.914 0.000 0.000 2.655 150 V HA 0.308 4.428 4.120 -0.000 0.000 0.300 150 V C 0.063 176.143 176.094 -0.023 0.000 1.044 150 V CA -0.387 61.902 62.300 -0.018 0.000 1.095 150 V CB 0.759 32.539 31.823 -0.071 0.000 0.952 150 V HN 0.595 nan 8.190 nan 0.000 0.485 151 V N 2.152 122.051 119.914 -0.025 0.000 2.364 151 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 151 V C 0.471 176.492 176.094 -0.121 0.000 1.036 151 V CA -0.418 61.859 62.300 -0.037 0.000 0.880 151 V CB 0.858 32.669 31.823 -0.020 0.000 0.991 151 V HN 0.902 nan 8.190 nan 0.000 0.460 152 T N 4.650 119.111 114.554 -0.155 0.000 2.853 152 T HA 0.243 4.593 4.350 -0.000 0.000 0.298 152 T C 0.845 175.446 174.700 -0.164 0.000 0.978 152 T CA 0.483 62.436 62.100 -0.245 0.000 1.152 152 T CB 0.053 68.707 68.868 -0.358 0.000 0.914 152 T HN 1.307 nan 8.240 nan 0.000 0.539 153 S N 4.937 120.537 115.700 -0.166 0.000 2.632 153 S HA 0.169 4.639 4.470 -0.000 0.000 0.254 153 S C 1.187 175.827 174.600 0.066 0.000 1.291 153 S CA -0.568 57.600 58.200 -0.053 0.000 0.974 153 S CB 0.394 63.561 63.200 -0.055 0.000 1.016 153 S HN 0.746 nan 8.310 nan 0.000 0.579 154 Q N -0.290 119.573 119.800 0.106 0.000 2.204 154 Q HA 0.200 4.540 4.340 -0.000 0.000 0.198 154 Q C 2.283 178.397 176.000 0.189 0.000 0.946 154 Q CA 1.081 56.959 55.803 0.126 0.000 0.859 154 Q CB -0.592 28.194 28.738 0.080 0.000 0.946 154 Q HN 0.785 nan 8.270 nan 0.000 0.474 155 M N -0.490 119.263 119.600 0.255 0.000 2.082 155 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 155 M C 2.079 178.567 176.300 0.313 0.000 1.069 155 M CA 1.885 57.345 55.300 0.266 0.000 1.102 155 M CB -0.718 32.084 32.600 0.337 0.000 1.336 155 M HN 0.177 nan 8.290 nan 0.000 0.404 156 Y N 1.170 121.676 120.300 0.343 0.000 2.081 156 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 156 Y C 2.419 178.403 175.900 0.140 0.000 1.163 156 Y CA 1.903 60.176 58.100 0.288 0.000 1.135 156 Y CB -0.371 38.219 38.460 0.217 0.000 0.970 156 Y HN 0.188 nan 8.280 nan 0.000 0.498 157 A N 0.237 123.320 122.820 0.438 0.000 2.186 157 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 157 A C 1.897 179.525 177.584 0.073 0.000 1.159 157 A CA 1.675 53.870 52.037 0.262 0.000 0.680 157 A CB -0.590 18.542 19.000 0.220 0.000 0.787 157 A HN 0.605 nan 8.150 nan 0.000 0.467 158 K N -0.620 119.812 120.400 0.054 0.000 2.417 158 K HA 0.311 4.631 4.320 -0.000 0.000 0.196 158 K C -0.296 176.283 176.600 -0.035 0.000 1.023 158 K CA -0.135 56.161 56.287 0.014 0.000 1.122 158 K CB 0.054 32.572 32.500 0.031 0.000 0.850 158 K HN 0.419 nan 8.250 nan 0.000 0.521 159 L N 1.025 122.188 121.223 -0.100 0.000 2.375 159 L HA 0.178 4.518 4.340 -0.000 0.000 0.268 159 L C 1.041 177.843 176.870 -0.113 0.000 1.058 159 L CA -0.663 54.101 54.840 -0.127 0.000 0.803 159 L CB 1.253 43.183 42.059 -0.215 0.000 1.212 159 L HN 0.069 nan 8.230 nan 0.000 0.451 160 T N -1.360 113.149 114.554 -0.075 0.000 2.766 160 T HA 0.090 4.440 4.350 -0.000 0.000 0.295 160 T C 1.070 175.723 174.700 -0.078 0.000 1.024 160 T CA -0.374 61.695 62.100 -0.052 0.000 1.018 160 T CB 1.040 69.899 68.868 -0.014 0.000 1.002 160 T HN 0.447 nan 8.240 nan 0.000 0.532 161 K N 0.479 120.845 120.400 -0.056 0.000 2.002 161 K HA 0.079 4.399 4.320 -0.000 0.000 0.209 161 K C 2.620 179.168 176.600 -0.086 0.000 1.048 161 K CA 1.091 57.342 56.287 -0.060 0.000 0.930 161 K CB -0.538 31.945 32.500 -0.030 0.000 0.714 161 K HN 0.447 nan 8.250 nan 0.000 0.438 162 R N 1.208 121.643 120.500 -0.107 0.000 2.133 162 R HA -0.183 4.157 4.340 -0.000 0.000 0.245 162 R C 2.111 178.277 176.300 -0.223 0.000 1.137 162 R CA 1.827 57.798 56.100 -0.215 0.000 0.947 162 R CB -0.525 29.555 30.300 -0.368 0.000 0.865 162 R HN 0.486 nan 8.270 nan 0.000 0.437 163 E N 0.251 120.355 120.200 -0.160 0.000 2.077 163 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 163 E C 2.222 178.754 176.600 -0.114 0.000 0.989 163 E CA 1.008 57.343 56.400 -0.109 0.000 0.800 163 E CB -0.087 29.583 29.700 -0.051 0.000 0.746 163 E HN 0.470 nan 8.360 nan 0.000 0.452 164 Q N 0.804 120.502 119.800 -0.170 0.000 2.002 164 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 164 Q C 2.323 178.308 176.000 -0.026 0.000 0.988 164 Q CA 1.561 57.233 55.803 -0.218 0.000 0.843 164 Q CB -0.174 28.387 28.738 -0.294 0.000 0.908 164 Q HN 0.335 nan 8.270 nan 0.000 0.420 165 Q N 0.271 120.051 119.800 -0.033 0.000 2.096 165 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 165 Q C 2.133 178.128 176.000 -0.008 0.000 0.993 165 Q CA 1.447 57.244 55.803 -0.009 0.000 0.862 165 Q CB -0.314 28.397 28.738 -0.044 0.000 0.915 165 Q HN 0.457 nan 8.270 nan 0.000 0.416 166 I N -0.282 120.262 120.570 -0.044 0.000 2.315 166 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 166 I C 2.208 178.351 176.117 0.044 0.000 1.117 166 I CA 0.564 61.848 61.300 -0.026 0.000 1.404 166 I CB -0.130 37.830 38.000 -0.068 0.000 1.071 166 I HN 0.195 nan 8.210 nan 0.000 0.419 167 I N 1.067 121.685 120.570 0.080 0.000 2.133 167 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 167 I C 2.418 178.644 176.117 0.183 0.000 1.074 167 I CA 1.689 63.093 61.300 0.173 0.000 1.342 167 I CB -0.391 37.761 38.000 0.253 0.000 1.053 167 I HN 0.028 nan 8.210 nan 0.000 0.404 168 K N -0.075 120.445 120.400 0.201 0.000 2.071 168 K HA -0.261 4.059 4.320 -0.000 0.000 0.217 168 K C 2.053 178.706 176.600 0.087 0.000 1.054 168 K CA 2.115 58.494 56.287 0.155 0.000 0.937 168 K CB -0.584 32.000 32.500 0.141 0.000 0.719 168 K HN 0.354 nan 8.250 nan 0.000 0.454 169 L N 0.764 122.026 121.223 0.065 0.000 2.017 169 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 169 L C 2.555 179.455 176.870 0.051 0.000 1.073 169 L CA 0.945 55.807 54.840 0.038 0.000 0.745 169 L CB -0.569 41.497 42.059 0.011 0.000 0.894 169 L HN 0.291 nan 8.230 nan 0.000 0.432 170 L N 0.348 121.616 121.223 0.076 0.000 2.021 170 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 170 L C 1.910 178.831 176.870 0.084 0.000 1.074 170 L CA 1.884 56.779 54.840 0.092 0.000 0.760 170 L CB -0.724 41.418 42.059 0.138 0.000 0.889 170 L HN 0.372 nan 8.230 nan 0.000 0.433 171 G N -2.129 106.727 108.800 0.094 0.000 3.374 171 G HA2 0.043 4.003 3.960 -0.000 0.000 0.252 171 G HA3 0.043 4.003 3.960 -0.000 0.000 0.252 171 G C 0.850 175.768 174.900 0.029 0.000 1.326 171 G CA 0.295 45.433 45.100 0.063 0.000 1.133 171 G HN 0.383 nan 8.290 nan 0.000 0.528 172 S N -1.009 114.709 115.700 0.031 0.000 2.787 172 S HA 0.376 4.846 4.470 -0.000 0.000 0.255 172 S C 1.554 176.165 174.600 0.019 0.000 1.051 172 S CA 0.358 58.568 58.200 0.017 0.000 1.124 172 S CB 0.758 63.966 63.200 0.014 0.000 1.104 172 S HN 1.117 nan 8.310 nan 0.000 0.623 173 G N 1.932 110.749 108.800 0.028 0.000 2.141 173 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.242 173 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.242 173 G C 0.219 175.136 174.900 0.029 0.000 0.982 173 G CA -0.055 45.062 45.100 0.029 0.000 0.662 173 G HN 0.873 nan 8.290 nan 0.000 0.527 174 A N 0.004 122.841 122.820 0.028 0.000 2.425 174 A HA 0.708 5.028 4.320 -0.000 0.000 0.242 174 A C 1.065 178.666 177.584 0.029 0.000 1.077 174 A CA 1.162 53.212 52.037 0.021 0.000 0.781 174 A CB 0.576 19.583 19.000 0.012 0.000 1.020 174 A HN 1.766 nan 8.150 nan 0.000 0.494 175 S N 0.662 116.375 115.700 0.022 0.000 2.614 175 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 175 S C 1.328 175.943 174.600 0.026 0.000 1.303 175 S CA -0.376 57.840 58.200 0.027 0.000 1.000 175 S CB 0.235 63.447 63.200 0.021 0.000 0.935 175 S HN 0.718 nan 8.310 nan 0.000 0.551 176 N N 1.787 120.507 118.700 0.033 0.000 2.021 176 N HA -0.125 4.615 4.740 -0.000 0.000 0.198 176 N C 1.567 177.084 175.510 0.013 0.000 1.041 176 N CA 1.999 55.066 53.050 0.028 0.000 0.862 176 N CB -0.826 37.682 38.487 0.034 0.000 1.048 176 N HN 0.614 nan 8.380 nan 0.000 0.427 177 I N 1.536 122.113 120.570 0.012 0.000 2.208 177 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 177 I C 2.149 178.261 176.117 -0.009 0.000 1.097 177 I CA 1.205 62.508 61.300 0.004 0.000 1.363 177 I CB -0.363 37.643 38.000 0.009 0.000 1.051 177 I HN 0.237 nan 8.210 nan 0.000 0.413 178 E N 0.250 120.446 120.200 -0.007 0.000 2.097 178 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 178 E C 2.318 178.891 176.600 -0.044 0.000 1.000 178 E CA 1.544 57.931 56.400 -0.021 0.000 0.804 178 E CB -0.184 29.510 29.700 -0.010 0.000 0.740 178 E HN 0.461 nan 8.360 nan 0.000 0.454 179 I N 0.605 121.155 120.570 -0.033 0.000 2.202 179 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 179 I C 2.469 178.538 176.117 -0.079 0.000 1.091 179 I CA 0.963 62.232 61.300 -0.051 0.000 1.368 179 I CB -0.302 37.684 38.000 -0.023 0.000 1.058 179 I HN 0.112 nan 8.210 nan 0.000 0.410 180 A N 0.622 123.412 122.820 -0.050 0.000 1.884 180 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 180 A C 1.906 179.432 177.584 -0.097 0.000 1.197 180 A CA 2.633 54.641 52.037 -0.049 0.000 0.637 180 A CB -0.857 18.136 19.000 -0.013 0.000 0.827 180 A HN 0.399 nan 8.150 nan 0.000 0.450 181 D N -0.908 119.433 120.400 -0.100 0.000 2.224 181 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 181 D C 1.925 178.018 176.300 -0.344 0.000 0.965 181 D CA 1.018 54.938 54.000 -0.133 0.000 0.852 181 D CB -0.128 40.637 40.800 -0.059 0.000 0.947 181 D HN 0.511 nan 8.370 nan 0.000 0.494 182 K N -0.129 120.073 120.400 -0.330 0.000 2.167 182 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 182 K C 1.490 177.653 176.600 -0.727 0.000 1.052 182 K CA 0.479 56.492 56.287 -0.456 0.000 0.956 182 K CB 0.221 32.581 32.500 -0.233 0.000 0.735 182 K HN 0.182 nan 8.250 nan 0.000 0.451 183 L N 0.261 121.188 121.223 -0.494 0.000 2.628 183 L HA 0.195 4.535 4.340 -0.000 0.000 0.229 183 L C -0.505 176.228 176.870 -0.229 0.000 1.137 183 L CA -0.282 54.345 54.840 -0.354 0.000 0.909 183 L CB -0.244 41.723 42.059 -0.152 0.000 1.137 183 L HN 0.102 nan 8.230 nan 0.000 0.470 184 F N -0.893 119.055 119.950 -0.002 0.000 2.797 184 F HA -0.233 4.294 4.527 -0.000 0.000 0.273 184 F C -0.131 175.670 175.800 0.001 0.000 1.020 184 F CA -0.179 57.821 58.000 0.000 0.000 0.961 184 F CB -1.644 37.355 39.000 -0.000 0.000 1.020 184 F HN -0.071 nan 8.300 nan 0.000 0.840 185 V N -0.350 119.619 119.914 0.091 0.000 3.188 185 V HA 0.565 4.684 4.120 -0.000 0.000 0.305 185 V C -0.074 176.048 176.094 0.047 0.000 1.232 185 V CA -0.680 61.659 62.300 0.066 0.000 1.043 185 V CB 2.284 34.128 31.823 0.035 0.000 1.068 185 V HN 0.344 nan 8.190 nan 0.000 0.439 186 S N 0.854 116.582 115.700 0.046 0.000 2.572 186 S HA 0.071 4.541 4.470 -0.000 0.000 0.279 186 S C 1.109 175.726 174.600 0.028 0.000 1.341 186 S CA 0.521 58.742 58.200 0.035 0.000 1.043 186 S CB 0.837 64.055 63.200 0.030 0.000 0.887 186 S HN 0.893 nan 8.310 nan 0.000 0.516 187 E N 2.832 123.045 120.200 0.021 0.000 2.051 187 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 187 E C 1.180 177.790 176.600 0.018 0.000 0.991 187 E CA 1.243 57.654 56.400 0.017 0.000 0.799 187 E CB -0.229 29.481 29.700 0.015 0.000 0.748 187 E HN 0.723 nan 8.360 nan 0.000 0.449 188 N N 0.100 118.808 118.700 0.013 0.000 2.381 188 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 188 N C 1.723 177.237 175.510 0.007 0.000 1.025 188 N CA 1.164 54.217 53.050 0.004 0.000 0.888 188 N CB -0.460 38.023 38.487 -0.006 0.000 0.965 188 N HN 0.163 nan 8.380 nan 0.000 0.438 189 T N 1.035 115.606 114.554 0.029 0.000 2.622 189 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 189 T C 2.106 176.886 174.700 0.133 0.000 1.047 189 T CA 1.537 63.678 62.100 0.067 0.000 1.159 189 T CB -0.643 68.280 68.868 0.090 0.000 0.863 189 T HN 0.150 nan 8.240 nan 0.000 0.422 190 V N 1.461 121.435 119.914 0.100 0.000 2.407 190 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 190 V C 2.388 178.516 176.094 0.057 0.000 1.055 190 V CA 2.302 64.657 62.300 0.093 0.000 1.049 190 V CB -0.609 31.232 31.823 0.029 0.000 0.662 190 V HN 0.442 nan 8.190 nan 0.000 0.455 191 K N -0.590 119.824 120.400 0.022 0.000 2.113 191 K HA -0.198 4.121 4.320 -0.000 0.000 0.208 191 K C 2.041 178.610 176.600 -0.052 0.000 1.047 191 K CA 2.268 58.548 56.287 -0.011 0.000 0.928 191 K CB -0.350 32.147 32.500 -0.005 0.000 0.716 191 K HN 0.642 nan 8.250 nan 0.000 0.446 192 T N -0.105 114.416 114.554 -0.055 0.000 2.942 192 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 192 T C 1.474 176.077 174.700 -0.162 0.000 1.062 192 T CA 0.690 62.714 62.100 -0.127 0.000 1.139 192 T CB -0.203 68.562 68.868 -0.171 0.000 0.883 192 T HN 0.331 nan 8.240 nan 0.000 0.468 193 H N 0.990 120.003 119.070 -0.096 0.000 2.357 193 H HA 0.103 4.659 4.556 -0.000 0.000 0.301 193 H C 2.343 177.554 175.328 -0.196 0.000 1.082 193 H CA 0.999 56.982 56.048 -0.109 0.000 1.342 193 H CB -0.311 29.402 29.762 -0.081 0.000 1.389 193 H HN 0.288 nan 8.280 nan 0.000 0.511 194 L N -0.166 120.969 121.223 -0.147 0.000 2.012 194 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 194 L C 2.623 178.881 176.870 -1.019 0.000 1.073 194 L CA 1.640 56.184 54.840 -0.494 0.000 0.748 194 L CB -0.640 41.169 42.059 -0.417 0.000 0.891 194 L HN 0.323 nan 8.230 nan 0.000 0.431 195 H N 0.240 118.861 119.070 -0.749 0.000 2.422 195 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 195 H C 2.085 177.192 175.328 -0.368 0.000 1.098 195 H CA 1.958 57.652 56.048 -0.591 0.000 1.315 195 H CB 0.180 29.774 29.762 -0.280 0.000 1.382 195 H HN 0.289 nan 8.280 nan 0.000 0.523 196 N N -0.291 118.297 118.700 -0.187 0.000 2.171 196 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 196 N C 2.018 177.433 175.510 -0.158 0.000 1.021 196 N CA 1.192 54.168 53.050 -0.123 0.000 0.854 196 N CB -0.427 38.018 38.487 -0.070 0.000 0.994 196 N HN 0.215 nan 8.380 nan 0.000 0.426 197 V N 1.075 120.876 119.914 -0.188 0.000 2.594 197 V HA -0.138 3.982 4.120 -0.000 0.000 0.253 197 V C 0.995 177.085 176.094 -0.005 0.000 1.069 197 V CA 0.888 63.125 62.300 -0.105 0.000 1.082 197 V CB -0.766 31.021 31.823 -0.060 0.000 0.680 197 V HN 0.146 nan 8.190 nan 0.000 0.469 198 F N 1.536 121.362 119.950 -0.205 0.000 2.753 198 F HA 0.121 4.648 4.527 -0.000 0.000 0.299 198 F C 0.622 176.266 175.800 -0.261 0.000 1.265 198 F CA -0.033 57.817 58.000 -0.251 0.000 1.453 198 F CB -1.539 37.312 39.000 -0.248 0.000 1.118 198 F HN 0.314 nan 8.300 nan 0.000 0.579 199 K N -1.346 119.012 120.400 -0.070 0.000 2.550 199 K HA 0.275 4.595 4.320 -0.000 0.000 0.252 199 K C 0.005 176.536 176.600 -0.116 0.000 0.943 199 K CA -0.580 55.641 56.287 -0.111 0.000 0.806 199 K CB 1.951 34.393 32.500 -0.096 0.000 1.289 199 K HN -0.223 nan 8.250 nan 0.000 0.435 200 K N 2.163 122.487 120.400 -0.127 0.000 2.374 200 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 200 K C 1.339 177.805 176.600 -0.223 0.000 1.023 200 K CA 0.137 56.345 56.287 -0.132 0.000 1.103 200 K CB -0.008 32.443 32.500 -0.081 0.000 0.848 200 K HN 0.821 nan 8.250 nan 0.000 0.528 201 I N -1.145 119.196 120.570 -0.382 0.000 2.300 201 I HA -0.306 3.864 4.170 -0.000 0.000 0.252 201 I C 0.023 175.825 176.117 -0.526 0.000 1.119 201 I CA 1.734 62.567 61.300 -0.780 0.000 1.384 201 I CB -0.329 36.830 38.000 -1.401 0.000 1.062 201 I HN 0.312 nan 8.210 nan 0.000 0.426 202 N N -0.050 118.461 118.700 -0.315 0.000 2.926 202 N HA -0.114 4.626 4.740 -0.000 0.000 0.249 202 N C -0.071 175.302 175.510 -0.229 0.000 1.100 202 N CA 0.596 53.519 53.050 -0.212 0.000 0.777 202 N CB -1.224 37.167 38.487 -0.160 0.000 1.112 202 N HN 0.752 nan 8.380 nan 0.000 0.552 203 A N 0.622 123.255 122.820 -0.311 0.000 2.396 203 A HA 0.206 4.526 4.320 -0.000 0.000 0.279 203 A C 1.265 178.610 177.584 -0.398 0.000 1.165 203 A CA -0.039 51.742 52.037 -0.427 0.000 0.824 203 A CB 0.380 18.922 19.000 -0.764 0.000 1.100 203 A HN 0.339 nan 8.150 nan 0.000 0.516 204 K N 1.362 121.602 120.400 -0.266 0.000 2.360 204 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 204 K C 0.334 176.805 176.600 -0.215 0.000 1.046 204 K CA 1.398 57.566 56.287 -0.197 0.000 0.945 204 K CB -0.220 32.189 32.500 -0.151 0.000 0.750 204 K HN 0.956 nan 8.250 nan 0.000 0.464 205 N N -1.843 116.631 118.700 -0.377 0.000 3.378 205 N HA 0.036 4.776 4.740 -0.000 0.000 0.294 205 N C 0.077 175.211 175.510 -0.627 0.000 1.544 205 N CA -0.868 51.964 53.050 -0.364 0.000 0.872 205 N CB 0.567 38.981 38.487 -0.121 0.000 1.670 205 N HN -0.299 nan 8.380 nan 0.000 0.551 206 R N -0.902 119.443 120.500 -0.260 0.000 2.062 206 R HA 0.083 4.423 4.340 -0.000 0.000 0.229 206 R C 1.589 177.838 176.300 -0.085 0.000 1.128 206 R CA 1.014 57.048 56.100 -0.110 0.000 0.960 206 R CB -0.579 29.799 30.300 0.129 0.000 0.855 206 R HN 0.530 nan 8.270 nan 0.000 0.432 207 L N 1.866 123.064 121.223 -0.041 0.000 2.021 207 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 207 L C 2.393 179.254 176.870 -0.016 0.000 1.074 207 L CA 1.878 56.716 54.840 -0.003 0.000 0.760 207 L CB -0.530 41.542 42.059 0.022 0.000 0.889 207 L HN 0.285 nan 8.230 nan 0.000 0.433 208 Q N -1.093 118.667 119.800 -0.066 0.000 2.014 208 Q HA -0.279 4.061 4.340 -0.000 0.000 0.207 208 Q C 2.227 178.218 176.000 -0.014 0.000 0.993 208 Q CA 2.102 57.877 55.803 -0.047 0.000 0.850 208 Q CB -0.472 28.194 28.738 -0.119 0.000 0.916 208 Q HN 0.710 nan 8.270 nan 0.000 0.417 209 A N 1.066 123.801 122.820 -0.143 0.000 1.908 209 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 209 A C 2.078 179.770 177.584 0.181 0.000 1.181 209 A CA 1.643 53.676 52.037 -0.006 0.000 0.627 209 A CB -0.802 18.131 19.000 -0.112 0.000 0.818 209 A HN 0.421 nan 8.150 nan 0.000 0.445 210 L N -0.297 120.985 121.223 0.098 0.000 2.079 210 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 210 L C 2.068 178.977 176.870 0.065 0.000 1.081 210 L CA 1.949 56.847 54.840 0.096 0.000 0.752 210 L CB -0.461 41.634 42.059 0.059 0.000 0.896 210 L HN 0.404 nan 8.230 nan 0.000 0.433 211 I N -2.039 118.557 120.570 0.044 0.000 2.617 211 I HA -0.199 3.971 4.170 -0.000 0.000 0.256 211 I C 2.174 178.329 176.117 0.064 0.000 1.167 211 I CA 1.017 62.305 61.300 -0.020 0.000 1.469 211 I CB -0.362 37.615 38.000 -0.038 0.000 1.098 211 I HN 0.492 nan 8.210 nan 0.000 0.436 212 W N 1.956 123.237 121.300 -0.030 0.000 2.354 212 W HA -0.247 4.413 4.660 -0.000 0.000 0.315 212 W C 2.633 179.154 176.519 0.004 0.000 1.206 212 W CA 2.192 59.534 57.345 -0.005 0.000 1.290 212 W CB -0.337 29.124 29.460 0.002 0.000 1.152 212 W HN 0.092 nan 8.180 nan 0.000 0.489 213 A N 0.655 123.605 122.820 0.217 0.000 1.873 213 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 213 A C 1.948 179.461 177.584 -0.118 0.000 1.193 213 A CA 2.401 54.466 52.037 0.047 0.000 0.629 213 A CB -0.984 18.132 19.000 0.193 0.000 0.826 213 A HN 0.397 nan 8.150 nan 0.000 0.447 214 K N -1.161 119.198 120.400 -0.068 0.000 2.211 214 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 214 K C 1.401 177.926 176.600 -0.126 0.000 1.047 214 K CA 1.518 57.753 56.287 -0.087 0.000 0.935 214 K CB -0.142 32.308 32.500 -0.084 0.000 0.728 214 K HN 0.482 nan 8.250 nan 0.000 0.452 215 N N -0.381 118.207 118.700 -0.186 0.000 2.220 215 N HA 0.044 4.783 4.740 -0.000 0.000 0.195 215 N C 0.418 175.739 175.510 -0.316 0.000 1.123 215 N CA 0.212 53.147 53.050 -0.191 0.000 0.874 215 N CB 0.589 38.995 38.487 -0.135 0.000 0.995 215 N HN 0.052 nan 8.380 nan 0.000 0.498 216 N N -0.468 117.932 118.700 -0.501 0.000 2.168 216 N HA 0.159 4.899 4.740 -0.000 0.000 0.216 216 N C -1.031 174.136 175.510 -0.572 0.000 1.259 216 N CA -0.028 52.612 53.050 -0.683 0.000 0.902 216 N CB 1.591 39.242 38.487 -1.393 0.000 1.079 216 N HN 0.179 nan 8.380 nan 0.000 0.507 217 I N 0.687 120.991 120.570 -0.443 0.000 2.439 217 I HA 0.659 4.829 4.170 -0.000 0.000 0.283 217 I C -0.455 175.498 176.117 -0.273 0.000 1.023 217 I CA -0.703 60.358 61.300 -0.399 0.000 1.100 217 I CB 1.097 38.910 38.000 -0.312 0.000 1.238 217 I HN -0.049 nan 8.210 nan 0.000 0.445 218 G N 7.182 115.824 108.800 -0.263 0.000 2.482 218 G HA2 0.603 4.563 3.960 -0.000 0.000 0.317 218 G HA3 0.603 4.563 3.960 -0.000 0.000 0.317 218 G C -0.021 174.786 174.900 -0.155 0.000 1.241 218 G CA -0.993 44.007 45.100 -0.167 0.000 0.967 218 G HN 0.799 nan 8.290 nan 0.000 0.482 219 I N 0.000 120.507 120.570 -0.106 0.000 2.984 219 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 219 I CA 0.000 61.251 61.300 -0.083 0.000 1.566 219 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494