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 2vee_1_A DATA FIRST_RESID 6 DATA SEQUENCE IPGYTYGETE NRAPFNLEDL KLLKEAVMFT AEDEEYIQKA GEVLEDQVEE DATA SEQUENCE ILDTWYGFVG SHPHLLYYFT SPDGTPNEKY LAAVRKRFSR WILDTSNRSY DATA SEQUENCE DQAWLDYQYE IGLRHHRTKK NQTDNVESVP NIGYRYLVAF IYPITATMKP DATA SEQUENCE FLARKGHTPE EVEKMYQAWF KATTLQVALW SYPYVKYGDF 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.217 176.117 0.167 0.000 1.063 6 I CA 0.000 61.365 61.300 0.109 0.000 1.566 6 I CB 0.000 38.032 38.000 0.052 0.000 1.214 7 P HA 0.167 nan 4.420 nan 0.000 0.262 7 P C 1.065 178.467 177.300 0.171 0.000 1.182 7 P CA 1.035 64.215 63.100 0.133 0.000 0.761 7 P CB 0.610 32.375 31.700 0.108 0.000 0.795 8 G N 1.836 110.730 108.800 0.157 0.000 2.184 8 G HA2 -0.317 3.645 3.960 0.004 0.000 0.264 8 G HA3 -0.317 3.645 3.960 0.004 0.000 0.264 8 G C -0.046 174.991 174.900 0.229 0.000 0.975 8 G CA -0.002 45.193 45.100 0.158 0.000 0.642 8 G HN 0.613 nan 8.290 nan 0.000 0.536 9 Y N 2.270 122.657 120.300 0.145 0.000 2.486 9 Y HA 0.474 5.026 4.550 0.004 0.000 0.348 9 Y C 1.257 177.238 175.900 0.134 0.000 1.000 9 Y CA 0.423 58.635 58.100 0.187 0.000 1.253 9 Y CB 1.067 39.622 38.460 0.158 0.000 1.140 9 Y HN 0.331 nan 8.280 nan 0.000 0.526 10 T N 2.556 116.953 114.554 -0.262 0.000 3.380 10 T HA 0.153 4.506 4.350 0.004 0.000 0.289 10 T C -0.289 174.163 174.700 -0.413 0.000 1.012 10 T CA -0.394 61.581 62.100 -0.208 0.000 0.944 10 T CB -1.129 67.742 68.868 0.004 0.000 1.172 10 T HN 0.589 nan 8.240 nan 0.000 0.502 11 Y N 1.746 121.281 120.300 -1.275 0.000 2.904 11 Y HA 0.273 4.825 4.550 0.004 0.000 0.336 11 Y C 1.687 177.332 175.900 -0.425 0.000 1.263 11 Y CA 1.884 59.314 58.100 -1.116 0.000 1.547 11 Y CB 0.056 37.834 38.460 -1.136 0.000 1.272 11 Y HN 0.603 nan 8.280 nan 0.000 0.596 12 G N 3.204 111.897 108.800 -0.178 0.000 2.234 12 G HA2 -0.302 3.660 3.960 0.004 0.000 0.260 12 G HA3 -0.302 3.660 3.960 0.004 0.000 0.260 12 G C 0.120 175.005 174.900 -0.024 0.000 0.987 12 G CA 0.473 45.583 45.100 0.017 0.000 0.625 12 G HN 0.777 nan 8.290 nan 0.000 0.532 13 E N 0.259 120.423 120.200 -0.059 0.000 4.170 13 E HA 0.332 4.685 4.350 0.004 0.000 0.215 13 E C 1.018 177.601 176.600 -0.028 0.000 1.119 13 E CA 0.414 56.796 56.400 -0.031 0.000 1.396 13 E CB -0.040 29.648 29.700 -0.020 0.000 1.182 13 E HN 0.386 nan 8.360 nan 0.000 0.438 14 T N -0.203 114.334 114.554 -0.029 0.000 2.851 14 T HA -0.113 4.240 4.350 0.004 0.000 0.262 14 T C 1.104 175.788 174.700 -0.026 0.000 1.043 14 T CA 1.279 63.369 62.100 -0.018 0.000 1.140 14 T CB -0.452 68.408 68.868 -0.014 0.000 0.872 14 T HN 0.539 nan 8.240 nan 0.000 0.446 15 E N -0.347 119.839 120.200 -0.024 0.000 4.155 15 E HA -0.207 4.146 4.350 0.004 0.000 0.367 15 E C -0.307 176.277 176.600 -0.027 0.000 0.631 15 E CA 1.219 57.604 56.400 -0.025 0.000 1.351 15 E CB -2.497 27.188 29.700 -0.026 0.000 1.759 15 E HN 0.565 nan 8.360 nan 0.000 0.401 16 N N 0.326 119.013 118.700 -0.023 0.000 2.346 16 N HA 0.416 5.158 4.740 0.004 0.000 0.289 16 N C -1.105 174.391 175.510 -0.023 0.000 1.027 16 N CA -0.769 52.274 53.050 -0.012 0.000 0.864 16 N CB 1.476 39.982 38.487 0.032 0.000 1.370 16 N HN 0.353 nan 8.380 nan 0.000 0.481 17 R N 2.295 122.752 120.500 -0.071 0.000 2.643 17 R HA 0.541 4.884 4.340 0.004 0.000 0.270 17 R C -0.520 175.621 176.300 -0.266 0.000 1.061 17 R CA -0.274 55.752 56.100 -0.123 0.000 1.107 17 R CB 0.342 30.572 30.300 -0.116 0.000 0.999 17 R HN 0.495 nan 8.270 nan 0.000 0.460 18 A N 5.378 127.986 122.820 -0.353 0.000 2.425 18 A HA 0.277 4.600 4.320 0.004 0.000 0.249 18 A C -1.614 175.380 177.584 -0.983 0.000 1.084 18 A CA -1.267 50.279 52.037 -0.818 0.000 0.781 18 A CB 0.062 18.672 19.000 -0.650 0.000 1.019 18 A HN 0.881 nan 8.150 nan 0.000 0.490 19 P HA 0.059 nan 4.420 nan 0.000 0.242 19 P C -0.517 176.317 177.300 -0.776 0.000 1.197 19 P CA 0.647 63.088 63.100 -1.099 0.000 0.765 19 P CB -0.460 30.358 31.700 -1.471 0.000 0.936 20 F N -0.036 119.674 119.950 -0.401 0.000 2.520 20 F HA 0.567 5.097 4.527 0.004 0.000 0.322 20 F C 0.280 176.033 175.800 -0.078 0.000 1.103 20 F CA -1.727 56.180 58.000 -0.155 0.000 0.926 20 F CB 0.673 39.646 39.000 -0.046 0.000 1.154 20 F HN -0.265 nan 8.300 nan 0.000 0.453 21 N N 2.143 120.959 118.700 0.193 0.000 2.681 21 N HA 0.386 5.128 4.740 0.004 0.000 0.311 21 N C 0.312 175.917 175.510 0.158 0.000 1.303 21 N CA -0.876 52.254 53.050 0.133 0.000 0.926 21 N CB 0.410 38.941 38.487 0.073 0.000 1.136 21 N HN 0.749 nan 8.380 nan 0.000 0.592 22 L N -1.638 119.657 121.223 0.120 0.000 2.156 22 L HA -0.002 4.340 4.340 0.004 0.000 0.208 22 L C 2.186 179.112 176.870 0.093 0.000 1.095 22 L CA 1.200 56.109 54.840 0.116 0.000 0.770 22 L CB -0.447 41.669 42.059 0.096 0.000 0.914 22 L HN 0.651 nan 8.230 nan 0.000 0.439 23 E N 0.674 120.922 120.200 0.080 0.000 2.047 23 E HA -0.211 4.142 4.350 0.004 0.000 0.191 23 E C 1.719 178.358 176.600 0.066 0.000 0.987 23 E CA 1.439 57.876 56.400 0.063 0.000 0.799 23 E CB -0.083 29.649 29.700 0.052 0.000 0.752 23 E HN 0.322 nan 8.360 nan 0.000 0.449 24 D N 0.185 120.638 120.400 0.089 0.000 2.133 24 D HA -0.208 4.435 4.640 0.004 0.000 0.192 24 D C 2.018 178.353 176.300 0.058 0.000 1.001 24 D CA 1.425 55.479 54.000 0.091 0.000 0.844 24 D CB -0.398 40.504 40.800 0.169 0.000 0.944 24 D HN 0.235 nan 8.370 nan 0.000 0.447 25 L N 1.246 122.518 121.223 0.081 0.000 2.083 25 L HA -0.125 4.218 4.340 0.004 0.000 0.209 25 L C 2.098 178.998 176.870 0.049 0.000 1.083 25 L CA 1.712 56.595 54.840 0.072 0.000 0.752 25 L CB -0.405 41.738 42.059 0.141 0.000 0.899 25 L HN -0.132 nan 8.230 nan 0.000 0.433 26 K N -0.511 119.921 120.400 0.053 0.000 2.026 26 K HA -0.155 4.168 4.320 0.004 0.000 0.208 26 K C 2.077 178.693 176.600 0.027 0.000 1.048 26 K CA 1.840 58.153 56.287 0.042 0.000 0.929 26 K CB -0.231 32.294 32.500 0.042 0.000 0.713 26 K HN 0.428 nan 8.250 nan 0.000 0.439 27 L N 0.784 122.019 121.223 0.019 0.000 2.046 27 L HA -0.191 4.151 4.340 0.004 0.000 0.208 27 L C 2.524 179.384 176.870 -0.015 0.000 1.077 27 L CA 0.498 55.339 54.840 0.002 0.000 0.747 27 L CB -0.421 41.638 42.059 -0.000 0.000 0.896 27 L HN 0.230 nan 8.230 nan 0.000 0.432 28 L N 0.011 121.219 121.223 -0.024 0.000 2.141 28 L HA -0.157 4.185 4.340 0.004 0.000 0.209 28 L C 2.451 179.298 176.870 -0.038 0.000 1.094 28 L CA 1.679 56.488 54.840 -0.051 0.000 0.763 28 L CB -0.538 41.476 42.059 -0.075 0.000 0.908 28 L HN 0.091 nan 8.230 nan 0.000 0.437 29 K N -0.627 119.766 120.400 -0.011 0.000 2.097 29 K HA -0.182 4.140 4.320 0.004 0.000 0.206 29 K C 1.948 178.582 176.600 0.058 0.000 1.049 29 K CA 1.717 58.018 56.287 0.023 0.000 0.933 29 K CB -0.047 32.489 32.500 0.061 0.000 0.717 29 K HN 0.451 nan 8.250 nan 0.000 0.442 30 E N 0.291 120.508 120.200 0.029 0.000 2.047 30 E HA -0.157 4.196 4.350 0.004 0.000 0.191 30 E C 2.032 178.628 176.600 -0.006 0.000 0.987 30 E CA 0.917 57.327 56.400 0.017 0.000 0.799 30 E CB -0.097 29.607 29.700 0.006 0.000 0.752 30 E HN 0.303 nan 8.360 nan 0.000 0.449 31 A N 0.832 123.638 122.820 -0.024 0.000 1.986 31 A HA -0.157 4.166 4.320 0.004 0.000 0.220 31 A C 2.274 179.825 177.584 -0.054 0.000 1.171 31 A CA 1.232 53.243 52.037 -0.044 0.000 0.640 31 A CB -0.378 18.585 19.000 -0.061 0.000 0.811 31 A HN 0.207 nan 8.150 nan 0.000 0.451 32 V N -1.174 118.713 119.914 -0.044 0.000 3.647 32 V HA 0.174 4.296 4.120 0.004 0.000 0.279 32 V C 0.692 176.765 176.094 -0.035 0.000 1.314 32 V CA 0.929 63.190 62.300 -0.066 0.000 1.125 32 V CB -0.922 30.855 31.823 -0.076 0.000 0.907 32 V HN 0.607 nan 8.190 nan 0.000 0.434 33 M N -1.252 118.345 119.600 -0.006 0.000 2.732 33 M HA -0.224 4.258 4.480 0.004 0.000 0.207 33 M C -0.258 176.056 176.300 0.024 0.000 0.513 33 M CA 0.534 55.828 55.300 -0.011 0.000 0.652 33 M CB -1.369 31.197 32.600 -0.058 0.000 2.410 33 M HN 0.346 nan 8.290 nan 0.000 0.660 34 F N 1.047 120.950 119.950 -0.079 0.000 2.405 34 F HA 0.571 5.100 4.527 0.004 0.000 0.355 34 F C 0.891 176.651 175.800 -0.066 0.000 1.121 34 F CA 0.615 58.571 58.000 -0.075 0.000 1.112 34 F CB 0.797 39.755 39.000 -0.070 0.000 1.126 34 F HN 0.181 nan 8.300 nan 0.000 0.481 35 T N 1.812 116.136 114.554 -0.383 0.000 2.718 35 T HA 0.625 4.978 4.350 0.004 0.000 0.267 35 T C 0.974 175.487 174.700 -0.311 0.000 0.957 35 T CA -0.191 61.776 62.100 -0.222 0.000 1.025 35 T CB 1.075 69.856 68.868 -0.144 0.000 1.355 35 T HN 0.534 nan 8.240 nan 0.000 0.572 36 A N 0.076 122.799 122.820 -0.162 0.000 2.015 36 A HA 0.020 4.343 4.320 0.004 0.000 0.219 36 A C 2.161 179.656 177.584 -0.149 0.000 1.163 36 A CA 1.060 53.014 52.037 -0.138 0.000 0.646 36 A CB -0.963 17.992 19.000 -0.074 0.000 0.806 36 A HN 0.796 nan 8.150 nan 0.000 0.448 37 E N 1.001 121.122 120.200 -0.132 0.000 2.085 37 E HA -0.182 4.171 4.350 0.004 0.000 0.194 37 E C 1.317 177.895 176.600 -0.037 0.000 0.994 37 E CA 1.411 57.789 56.400 -0.035 0.000 0.801 37 E CB -0.448 29.234 29.700 -0.031 0.000 0.743 37 E HN 0.639 nan 8.360 nan 0.000 0.453 38 D N 0.481 120.676 120.400 -0.342 0.000 2.149 38 D HA -0.124 4.518 4.640 0.004 0.000 0.201 38 D C 1.867 177.921 176.300 -0.411 0.000 0.972 38 D CA 0.562 54.245 54.000 -0.528 0.000 0.835 38 D CB -0.035 39.961 40.800 -1.341 0.000 0.966 38 D HN 0.313 nan 8.370 nan 0.000 0.476 39 E N 1.000 120.951 120.200 -0.415 0.000 2.058 39 E HA -0.212 4.141 4.350 0.004 0.000 0.194 39 E C 2.006 178.534 176.600 -0.120 0.000 0.997 39 E CA 0.972 57.261 56.400 -0.185 0.000 0.801 39 E CB 0.124 29.733 29.700 -0.150 0.000 0.746 39 E HN 0.249 nan 8.360 nan 0.000 0.450 40 E N -0.670 119.454 120.200 -0.127 0.000 2.051 40 E HA -0.213 4.140 4.350 0.004 0.000 0.192 40 E C 1.763 178.234 176.600 -0.216 0.000 0.991 40 E CA 1.242 57.533 56.400 -0.183 0.000 0.799 40 E CB -0.091 29.462 29.700 -0.246 0.000 0.748 40 E HN 0.393 nan 8.360 nan 0.000 0.449 41 Y N -0.325 119.935 120.300 -0.066 0.000 2.395 41 Y HA -0.073 4.480 4.550 0.005 0.000 0.293 41 Y C 2.107 178.023 175.900 0.026 0.000 1.123 41 Y CA 0.457 58.545 58.100 -0.020 0.000 1.227 41 Y CB 0.087 38.532 38.460 -0.024 0.000 1.012 41 Y HN 0.148 nan 8.280 nan 0.000 0.552 42 I N 0.278 120.945 120.570 0.163 0.000 2.394 42 I HA -0.286 3.886 4.170 0.004 0.000 0.251 42 I C 1.941 178.134 176.117 0.127 0.000 1.136 42 I CA 1.628 63.045 61.300 0.196 0.000 1.425 42 I CB -0.228 37.911 38.000 0.232 0.000 1.079 42 I HN 0.221 nan 8.210 nan 0.000 0.425 43 Q N -0.218 119.608 119.800 0.045 0.000 2.123 43 Q HA -0.130 4.213 4.340 0.004 0.000 0.199 43 Q C 2.038 178.033 176.000 -0.009 0.000 0.966 43 Q CA 0.923 56.731 55.803 0.009 0.000 0.845 43 Q CB -0.080 28.639 28.738 -0.032 0.000 0.907 43 Q HN 0.367 nan 8.270 nan 0.000 0.439 44 K N 0.548 120.928 120.400 -0.033 0.000 2.147 44 K HA -0.077 4.246 4.320 0.004 0.000 0.205 44 K C 2.010 178.591 176.600 -0.032 0.000 1.049 44 K CA 1.138 57.400 56.287 -0.042 0.000 0.936 44 K CB -0.191 32.273 32.500 -0.060 0.000 0.722 44 K HN 0.154 nan 8.250 nan 0.000 0.446 45 A N 1.437 124.273 122.820 0.027 0.000 1.930 45 A HA -0.060 4.262 4.320 0.004 0.000 0.217 45 A C 2.414 179.992 177.584 -0.008 0.000 1.175 45 A CA 1.832 53.879 52.037 0.015 0.000 0.627 45 A CB -1.122 17.942 19.000 0.106 0.000 0.815 45 A HN 0.363 nan 8.150 nan 0.000 0.443 46 G N 0.873 109.689 108.800 0.026 0.000 2.766 46 G HA2 -0.390 3.572 3.960 0.004 0.000 0.222 46 G HA3 -0.390 3.572 3.960 0.004 0.000 0.222 46 G C 1.345 176.237 174.900 -0.015 0.000 1.225 46 G CA 1.347 46.457 45.100 0.015 0.000 0.784 46 G HN 0.717 nan 8.290 nan 0.000 0.631 47 E N 0.228 120.415 120.200 -0.021 0.000 2.152 47 E HA -0.020 4.333 4.350 0.004 0.000 0.192 47 E C 2.696 179.272 176.600 -0.040 0.000 0.983 47 E CA 1.029 57.416 56.400 -0.022 0.000 0.818 47 E CB -0.442 29.255 29.700 -0.005 0.000 0.758 47 E HN 0.376 nan 8.360 nan 0.000 0.467 48 V N 1.912 121.779 119.914 -0.079 0.000 2.358 48 V HA -0.206 3.916 4.120 0.004 0.000 0.246 48 V C 2.350 178.398 176.094 -0.077 0.000 1.047 48 V CA 1.396 63.634 62.300 -0.103 0.000 1.035 48 V CB -0.417 31.292 31.823 -0.191 0.000 0.658 48 V HN 0.215 nan 8.190 nan 0.000 0.452 49 L N -0.517 120.651 121.223 -0.092 0.000 2.375 49 L HA -0.009 4.334 4.340 0.004 0.000 0.215 49 L C 2.446 179.250 176.870 -0.111 0.000 1.108 49 L CA 0.837 55.601 54.840 -0.126 0.000 0.830 49 L CB -0.423 41.518 42.059 -0.195 0.000 0.959 49 L HN 0.376 nan 8.230 nan 0.000 0.457 50 E N 0.750 120.908 120.200 -0.071 0.000 2.118 50 E HA -0.259 4.094 4.350 0.004 0.000 0.195 50 E C 1.177 177.743 176.600 -0.057 0.000 0.992 50 E CA 1.467 57.834 56.400 -0.056 0.000 0.804 50 E CB 0.187 29.868 29.700 -0.032 0.000 0.741 50 E HN 0.402 nan 8.360 nan 0.000 0.458 51 D N -0.164 120.208 120.400 -0.047 0.000 2.348 51 D HA -0.086 4.557 4.640 0.004 0.000 0.216 51 D C 1.143 177.412 176.300 -0.052 0.000 0.970 51 D CA 0.798 54.775 54.000 -0.039 0.000 0.889 51 D CB 0.136 40.923 40.800 -0.021 0.000 0.912 51 D HN 0.321 nan 8.370 nan 0.000 0.524 52 Q N -0.753 118.998 119.800 -0.082 0.000 2.214 52 Q HA 0.121 4.463 4.340 0.004 0.000 0.229 52 Q C 1.877 177.742 176.000 -0.225 0.000 0.835 52 Q CA -0.107 55.633 55.803 -0.105 0.000 0.953 52 Q CB 1.175 29.884 28.738 -0.049 0.000 1.131 52 Q HN 0.018 nan 8.270 nan 0.000 0.501 53 V N 1.765 121.552 119.914 -0.212 0.000 2.370 53 V HA -0.311 3.812 4.120 0.004 0.000 0.252 53 V C 2.059 177.988 176.094 -0.276 0.000 1.068 53 V CA 1.960 64.109 62.300 -0.253 0.000 1.061 53 V CB -0.295 31.446 31.823 -0.136 0.000 0.656 53 V HN 0.374 nan 8.190 nan 0.000 0.455 54 E N -0.035 120.046 120.200 -0.197 0.000 2.106 54 E HA -0.200 4.152 4.350 0.004 0.000 0.192 54 E C 2.173 178.642 176.600 -0.218 0.000 0.984 54 E CA 1.273 57.563 56.400 -0.183 0.000 0.806 54 E CB -0.215 29.417 29.700 -0.114 0.000 0.750 54 E HN 0.758 nan 8.360 nan 0.000 0.458 55 E N 0.431 120.509 120.200 -0.203 0.000 2.208 55 E HA -0.039 4.314 4.350 0.004 0.000 0.193 55 E C 2.198 178.582 176.600 -0.359 0.000 0.988 55 E CA 0.373 56.684 56.400 -0.148 0.000 0.828 55 E CB -0.067 29.656 29.700 0.039 0.000 0.763 55 E HN 0.228 nan 8.360 nan 0.000 0.478 56 I N 0.845 120.959 120.570 -0.759 0.000 2.142 56 I HA -0.284 3.889 4.170 0.004 0.000 0.240 56 I C 2.256 177.741 176.117 -1.053 0.000 1.078 56 I CA 1.125 61.650 61.300 -1.291 0.000 1.343 56 I CB -0.247 36.924 38.000 -1.381 0.000 1.046 56 I HN 0.090 nan 8.210 nan 0.000 0.405 57 L N 0.385 121.160 121.223 -0.747 0.000 2.079 57 L HA -0.254 4.089 4.340 0.004 0.000 0.210 57 L C 2.202 178.848 176.870 -0.374 0.000 1.081 57 L CA 1.299 55.794 54.840 -0.576 0.000 0.752 57 L CB -0.697 41.065 42.059 -0.495 0.000 0.896 57 L HN 0.271 nan 8.230 nan 0.000 0.433 58 D N -0.650 119.588 120.400 -0.270 0.000 2.104 58 D HA -0.173 4.469 4.640 0.004 0.000 0.194 58 D C 2.152 178.450 176.300 -0.003 0.000 0.994 58 D CA 1.880 55.821 54.000 -0.099 0.000 0.830 58 D CB -0.332 40.427 40.800 -0.069 0.000 0.959 58 D HN 0.291 nan 8.370 nan 0.000 0.452 59 T N 0.474 114.990 114.554 -0.063 0.000 2.652 59 T HA -0.184 4.169 4.350 0.004 0.000 0.267 59 T C 1.721 176.556 174.700 0.226 0.000 1.039 59 T CA 1.133 63.266 62.100 0.055 0.000 1.153 59 T CB -0.314 68.577 68.868 0.038 0.000 0.863 59 T HN 0.238 nan 8.240 nan 0.000 0.428 60 W N 0.460 121.812 121.300 0.086 0.000 2.381 60 W HA 0.044 4.706 4.660 0.003 0.000 0.301 60 W C 2.136 178.835 176.519 0.299 0.000 1.205 60 W CA -0.049 57.394 57.345 0.164 0.000 1.285 60 W CB -1.442 28.042 29.460 0.039 0.000 1.133 60 W HN 0.312 nan 8.180 nan 0.000 0.521 61 Y N 0.410 120.811 120.300 0.170 0.000 2.293 61 Y HA -0.046 4.506 4.550 0.005 0.000 0.291 61 Y C 2.658 178.602 175.900 0.074 0.000 1.137 61 Y CA 1.063 59.192 58.100 0.050 0.000 1.202 61 Y CB -1.385 37.041 38.460 -0.056 0.000 0.990 61 Y HN -0.069 nan 8.280 nan 0.000 0.537 62 G N -0.743 108.213 108.800 0.260 0.000 2.440 62 G HA2 -0.327 3.636 3.960 0.004 0.000 0.218 62 G HA3 -0.327 3.636 3.960 0.004 0.000 0.218 62 G C 1.692 176.745 174.900 0.254 0.000 1.154 62 G CA 0.933 46.153 45.100 0.201 0.000 0.767 62 G HN 0.402 nan 8.290 nan 0.000 0.552 63 F N 1.325 121.381 119.950 0.178 0.000 2.113 63 F HA -0.019 4.509 4.527 0.003 0.000 0.297 63 F C 2.654 178.578 175.800 0.206 0.000 1.103 63 F CA 1.197 59.312 58.000 0.192 0.000 1.248 63 F CB -0.451 38.632 39.000 0.138 0.000 0.999 63 F HN 0.004 nan 8.300 nan 0.000 0.475 64 V N 0.590 120.488 119.914 -0.025 0.000 2.295 64 V HA -0.220 3.903 4.120 0.004 0.000 0.246 64 V C 2.807 178.829 176.094 -0.119 0.000 1.049 64 V CA 1.992 64.209 62.300 -0.138 0.000 1.024 64 V CB -1.764 30.009 31.823 -0.085 0.000 0.648 64 V HN 0.525 nan 8.190 nan 0.000 0.447 65 G N 0.258 109.007 108.800 -0.084 0.000 2.422 65 G HA2 -0.254 3.709 3.960 0.004 0.000 0.218 65 G HA3 -0.254 3.709 3.960 0.004 0.000 0.218 65 G C 1.745 176.617 174.900 -0.046 0.000 1.146 65 G CA 1.323 46.382 45.100 -0.070 0.000 0.769 65 G HN 0.662 nan 8.290 nan 0.000 0.547 66 S N -0.592 115.089 115.700 -0.032 0.000 2.527 66 S HA 0.100 4.572 4.470 0.004 0.000 0.222 66 S C 0.445 174.890 174.600 -0.257 0.000 0.985 66 S CA -0.099 58.041 58.200 -0.099 0.000 0.921 66 S CB -0.102 63.060 63.200 -0.064 0.000 0.772 66 S HN 0.431 nan 8.310 nan 0.000 0.529 67 H N 1.820 120.810 119.070 -0.133 0.000 2.638 67 H HA 0.406 4.965 4.556 0.004 0.000 0.303 67 H C -2.163 173.090 175.328 -0.125 0.000 1.034 67 H CA -1.837 54.141 56.048 -0.116 0.000 1.225 67 H CB 1.422 31.031 29.762 -0.254 0.000 1.394 67 H HN 0.084 nan 8.280 nan 0.000 0.477 68 P HA -0.194 nan 4.420 nan 0.000 0.218 68 P C 1.082 178.397 177.300 0.025 0.000 1.148 68 P CA 1.307 64.426 63.100 0.031 0.000 0.822 68 P CB 0.102 31.824 31.700 0.038 0.000 0.784 69 H N -2.052 116.995 119.070 -0.039 0.000 2.546 69 H HA 0.081 4.640 4.556 0.005 0.000 0.277 69 H C 1.511 176.764 175.328 -0.124 0.000 1.004 69 H CA 0.715 56.681 56.048 -0.137 0.000 1.231 69 H CB -0.985 28.704 29.762 -0.121 0.000 1.382 69 H HN 0.121 nan 8.280 nan 0.000 0.580 70 L N -0.708 120.212 121.223 -0.504 0.000 2.349 70 L HA 0.069 4.412 4.340 0.004 0.000 0.200 70 L C 2.061 178.955 176.870 0.040 0.000 1.064 70 L CA 0.160 54.832 54.840 -0.279 0.000 0.821 70 L CB -0.217 41.606 42.059 -0.393 0.000 1.027 70 L HN 0.238 nan 8.230 nan 0.000 0.476 71 L N 0.011 121.235 121.223 0.001 0.000 2.129 71 L HA -0.290 4.052 4.340 0.004 0.000 0.212 71 L C 2.476 179.426 176.870 0.133 0.000 1.087 71 L CA 1.851 56.732 54.840 0.068 0.000 0.757 71 L CB -0.830 41.231 42.059 0.003 0.000 0.896 71 L HN 0.254 nan 8.230 nan 0.000 0.434 72 Y N -0.500 119.739 120.300 -0.102 0.000 2.132 72 Y HA -0.390 4.163 4.550 0.006 0.000 0.280 72 Y C 2.045 177.820 175.900 -0.209 0.000 1.193 72 Y CA 2.292 60.267 58.100 -0.207 0.000 1.157 72 Y CB -0.806 37.424 38.460 -0.384 0.000 0.966 72 Y HN 0.351 nan 8.280 nan 0.000 0.511 73 Y N -1.701 118.536 120.300 -0.104 0.000 2.639 73 Y HA -0.111 4.442 4.550 0.004 0.000 0.297 73 Y C 1.183 176.886 175.900 -0.329 0.000 1.151 73 Y CA 1.020 58.944 58.100 -0.294 0.000 1.335 73 Y CB -0.607 37.696 38.460 -0.261 0.000 0.994 73 Y HN 0.148 nan 8.280 nan 0.000 0.548 74 F N -0.904 119.044 119.950 -0.002 0.000 2.639 74 F HA 0.150 4.679 4.527 0.004 0.000 0.302 74 F C 0.944 176.820 175.800 0.126 0.000 1.097 74 F CA -0.533 57.500 58.000 0.055 0.000 1.294 74 F CB -0.030 38.887 39.000 -0.139 0.000 1.027 74 F HN -0.241 nan 8.300 nan 0.000 0.550 75 T N -2.189 112.428 114.554 0.106 0.000 2.882 75 T HA 0.449 4.801 4.350 0.004 0.000 0.287 75 T C 0.539 175.231 174.700 -0.014 0.000 0.992 75 T CA -0.726 61.397 62.100 0.039 0.000 1.076 75 T CB 1.428 70.279 68.868 -0.028 0.000 0.961 75 T HN -0.058 nan 8.240 nan 0.000 0.490 76 S N 3.773 119.475 115.700 0.003 0.000 2.576 76 S HA 0.145 4.618 4.470 0.004 0.000 0.272 76 S C -1.312 173.258 174.600 -0.050 0.000 1.352 76 S CA -0.907 57.272 58.200 -0.034 0.000 1.021 76 S CB 0.232 63.424 63.200 -0.014 0.000 0.887 76 S HN 0.627 nan 8.310 nan 0.000 0.542 77 P HA -0.134 nan 4.420 nan 0.000 0.222 77 P C 0.583 177.872 177.300 -0.018 0.000 1.142 77 P CA 1.064 64.135 63.100 -0.047 0.000 0.788 77 P CB -0.132 31.543 31.700 -0.042 0.000 0.767 78 D N -2.381 118.012 120.400 -0.011 0.000 2.328 78 D HA 0.111 4.754 4.640 0.004 0.000 0.226 78 D C 1.468 177.776 176.300 0.014 0.000 1.066 78 D CA 0.484 54.486 54.000 0.003 0.000 0.861 78 D CB -0.799 40.001 40.800 0.001 0.000 0.912 78 D HN 0.211 nan 8.370 nan 0.000 0.521 79 G N 0.006 108.816 108.800 0.018 0.000 2.241 79 G HA2 -0.265 3.697 3.960 0.004 0.000 0.244 79 G HA3 -0.265 3.697 3.960 0.004 0.000 0.244 79 G C 0.519 175.439 174.900 0.033 0.000 0.998 79 G CA 0.375 45.498 45.100 0.038 0.000 0.621 79 G HN 0.842 nan 8.290 nan 0.000 0.519 80 T N 0.503 115.072 114.554 0.024 0.000 2.889 80 T HA 0.628 4.981 4.350 0.004 0.000 0.291 80 T C -2.468 172.256 174.700 0.039 0.000 0.995 80 T CA -1.485 60.632 62.100 0.027 0.000 1.092 80 T CB 2.228 71.109 68.868 0.022 0.000 0.954 80 T HN 0.106 nan 8.240 nan 0.000 0.506 81 P HA 0.199 nan 4.420 nan 0.000 0.271 81 P C -0.410 176.943 177.300 0.089 0.000 1.216 81 P CA -0.483 62.659 63.100 0.070 0.000 0.771 81 P CB 0.336 32.055 31.700 0.032 0.000 0.864 82 N N 3.407 122.202 118.700 0.159 0.000 2.415 82 N HA -0.010 4.733 4.740 0.004 0.000 0.246 82 N C 0.908 176.527 175.510 0.182 0.000 1.078 82 N CA 0.130 53.284 53.050 0.175 0.000 0.942 82 N CB 0.247 38.870 38.487 0.227 0.000 1.140 82 N HN 0.248 nan 8.380 nan 0.000 0.501 83 E N 2.915 123.183 120.200 0.112 0.000 2.058 83 E HA -0.218 4.135 4.350 0.004 0.000 0.194 83 E C 1.303 177.976 176.600 0.122 0.000 0.997 83 E CA 0.934 57.389 56.400 0.091 0.000 0.801 83 E CB 0.064 29.802 29.700 0.063 0.000 0.746 83 E HN 0.617 nan 8.360 nan 0.000 0.450 84 K N 0.395 120.875 120.400 0.133 0.000 2.074 84 K HA -0.205 4.117 4.320 0.004 0.000 0.209 84 K C 2.184 178.923 176.600 0.232 0.000 1.048 84 K CA 1.100 57.475 56.287 0.146 0.000 0.926 84 K CB -0.315 32.253 32.500 0.113 0.000 0.713 84 K HN 0.119 nan 8.250 nan 0.000 0.444 85 Y N 1.537 121.907 120.300 0.116 0.000 2.163 85 Y HA -0.119 4.434 4.550 0.004 0.000 0.288 85 Y C 2.118 178.179 175.900 0.269 0.000 1.136 85 Y CA 1.086 59.293 58.100 0.178 0.000 1.147 85 Y CB -0.578 37.992 38.460 0.183 0.000 0.987 85 Y HN -0.020 nan 8.280 nan 0.000 0.509 86 L N -0.455 120.881 121.223 0.190 0.000 1.994 86 L HA -0.236 4.106 4.340 0.004 0.000 0.208 86 L C 2.776 179.745 176.870 0.164 0.000 1.071 86 L CA 1.428 56.261 54.840 -0.011 0.000 0.745 86 L CB -1.024 40.946 42.059 -0.148 0.000 0.892 86 L HN 0.247 nan 8.230 nan 0.000 0.431 87 A N -0.151 122.757 122.820 0.146 0.000 1.892 87 A HA -0.257 4.066 4.320 0.004 0.000 0.218 87 A C 2.461 180.129 177.584 0.140 0.000 1.188 87 A CA 2.092 54.203 52.037 0.123 0.000 0.631 87 A CB -0.880 18.178 19.000 0.097 0.000 0.822 87 A HN 0.447 nan 8.150 nan 0.000 0.447 88 A N -0.980 121.947 122.820 0.178 0.000 1.969 88 A HA 0.095 4.418 4.320 0.004 0.000 0.218 88 A C 2.184 179.894 177.584 0.211 0.000 1.169 88 A CA 1.619 53.767 52.037 0.185 0.000 0.635 88 A CB -0.670 18.453 19.000 0.205 0.000 0.810 88 A HN 0.385 nan 8.150 nan 0.000 0.445 89 V N -0.118 119.945 119.914 0.248 0.000 2.453 89 V HA -0.178 3.945 4.120 0.004 0.000 0.247 89 V C 2.550 178.858 176.094 0.357 0.000 1.048 89 V CA 1.857 64.336 62.300 0.299 0.000 1.049 89 V CB -0.764 31.272 31.823 0.356 0.000 0.672 89 V HN 0.645 nan 8.190 nan 0.000 0.457 90 R N 0.572 121.235 120.500 0.272 0.000 2.103 90 R HA -0.240 4.102 4.340 0.004 0.000 0.242 90 R C 2.362 178.753 176.300 0.153 0.000 1.142 90 R CA 1.985 58.145 56.100 0.099 0.000 0.960 90 R CB -0.186 30.032 30.300 -0.135 0.000 0.858 90 R HN 0.468 nan 8.270 nan 0.000 0.439 91 K N -0.258 120.226 120.400 0.138 0.000 2.057 91 K HA -0.133 4.189 4.320 0.004 0.000 0.207 91 K C 2.263 178.958 176.600 0.159 0.000 1.049 91 K CA 1.541 57.897 56.287 0.116 0.000 0.931 91 K CB -0.078 32.477 32.500 0.091 0.000 0.714 91 K HN 0.246 nan 8.250 nan 0.000 0.440 92 R N -0.531 120.105 120.500 0.226 0.000 2.148 92 R HA -0.045 4.298 4.340 0.004 0.000 0.223 92 R C 2.111 178.638 176.300 0.377 0.000 1.088 92 R CA 0.769 57.031 56.100 0.271 0.000 0.985 92 R CB -0.197 30.290 30.300 0.311 0.000 0.880 92 R HN 0.116 nan 8.270 nan 0.000 0.451 93 F N 1.201 121.321 119.950 0.284 0.000 2.113 93 F HA -0.175 4.354 4.527 0.005 0.000 0.297 93 F C 2.725 178.813 175.800 0.481 0.000 1.103 93 F CA 1.476 59.715 58.000 0.398 0.000 1.248 93 F CB -0.555 38.653 39.000 0.346 0.000 0.999 93 F HN -0.095 nan 8.300 nan 0.000 0.475 94 S N -0.204 115.808 115.700 0.520 0.000 2.359 94 S HA -0.285 4.187 4.470 0.004 0.000 0.224 94 S C 2.337 177.098 174.600 0.269 0.000 1.035 94 S CA 1.632 60.014 58.200 0.304 0.000 1.018 94 S CB -0.387 62.884 63.200 0.118 0.000 0.876 94 S HN 0.318 nan 8.310 nan 0.000 0.448 95 R N 0.082 120.700 120.500 0.196 0.000 2.105 95 R HA -0.126 4.216 4.340 0.004 0.000 0.239 95 R C 1.923 178.375 176.300 0.254 0.000 1.135 95 R CA 2.156 58.302 56.100 0.076 0.000 0.967 95 R CB -1.278 28.891 30.300 -0.219 0.000 0.861 95 R HN 0.736 nan 8.270 nan 0.000 0.442 96 W N 0.295 121.752 121.300 0.261 0.000 2.402 96 W HA -0.048 4.615 4.660 0.004 0.000 0.286 96 W C 1.450 178.230 176.519 0.434 0.000 1.221 96 W CA 1.337 58.904 57.345 0.370 0.000 1.257 96 W CB -0.130 29.542 29.460 0.354 0.000 1.120 96 W HN 0.101 nan 8.180 nan 0.000 0.551 97 I N 0.723 121.520 120.570 0.379 0.000 2.163 97 I HA -0.375 3.797 4.170 0.004 0.000 0.243 97 I C 2.414 178.585 176.117 0.090 0.000 1.085 97 I CA 1.703 63.120 61.300 0.194 0.000 1.347 97 I CB -0.871 37.309 38.000 0.300 0.000 1.044 97 I HN 0.013 nan 8.210 nan 0.000 0.408 98 L N 0.008 121.291 121.223 0.099 0.000 2.056 98 L HA -0.206 4.137 4.340 0.004 0.000 0.207 98 L C 2.185 179.098 176.870 0.071 0.000 1.078 98 L CA 1.118 55.996 54.840 0.064 0.000 0.749 98 L CB -0.806 41.274 42.059 0.036 0.000 0.901 98 L HN 0.225 nan 8.230 nan 0.000 0.433 99 D N -0.127 120.327 120.400 0.091 0.000 2.123 99 D HA -0.166 4.477 4.640 0.004 0.000 0.196 99 D C 2.192 178.606 176.300 0.189 0.000 0.992 99 D CA 1.750 55.838 54.000 0.146 0.000 0.833 99 D CB -0.253 40.722 40.800 0.291 0.000 0.954 99 D HN 0.228 nan 8.370 nan 0.000 0.455 100 T N -0.168 114.422 114.554 0.061 0.000 2.881 100 T HA -0.077 4.275 4.350 0.004 0.000 0.270 100 T C 1.873 176.719 174.700 0.242 0.000 1.068 100 T CA 1.394 63.551 62.100 0.094 0.000 1.131 100 T CB -0.045 68.668 68.868 -0.260 0.000 0.871 100 T HN 0.109 nan 8.240 nan 0.000 0.479 101 S N 0.677 116.486 115.700 0.182 0.000 2.502 101 S HA 0.189 4.661 4.470 0.004 0.000 0.215 101 S C 1.638 176.301 174.600 0.104 0.000 1.009 101 S CA -0.219 58.077 58.200 0.160 0.000 0.908 101 S CB 0.164 63.444 63.200 0.134 0.000 0.801 101 S HN 0.387 nan 8.310 nan 0.000 0.505 102 N N 0.694 119.457 118.700 0.105 0.000 2.516 102 N HA 0.177 4.920 4.740 0.004 0.000 0.197 102 N C 0.076 175.629 175.510 0.072 0.000 1.064 102 N CA 0.198 53.286 53.050 0.064 0.000 0.866 102 N CB 0.380 38.891 38.487 0.040 0.000 1.255 102 N HN 0.165 nan 8.380 nan 0.000 0.447 103 R N 1.491 122.068 120.500 0.128 0.000 2.539 103 R HA 0.247 4.590 4.340 0.004 0.000 0.275 103 R C 0.050 176.441 176.300 0.151 0.000 1.077 103 R CA -0.020 56.171 56.100 0.152 0.000 1.097 103 R CB 0.381 30.846 30.300 0.275 0.000 1.018 103 R HN -0.022 nan 8.270 nan 0.000 0.483 104 S N 2.217 117.996 115.700 0.132 0.000 2.531 104 S HA 0.066 4.539 4.470 0.004 0.000 0.279 104 S C -0.287 174.396 174.600 0.140 0.000 1.305 104 S CA -0.221 58.039 58.200 0.100 0.000 1.058 104 S CB 0.132 63.392 63.200 0.099 0.000 0.899 104 S HN 0.267 nan 8.310 nan 0.000 0.493 105 Y N 3.898 123.975 120.300 -0.372 0.000 2.623 105 Y HA 0.186 4.738 4.550 0.004 0.000 0.341 105 Y C 0.659 176.504 175.900 -0.091 0.000 1.292 105 Y CA -1.695 56.026 58.100 -0.632 0.000 1.840 105 Y CB -1.419 36.464 38.460 -0.963 0.000 1.865 105 Y HN 0.622 nan 8.280 nan 0.000 0.440 106 D N -1.673 118.889 120.400 0.270 0.000 2.666 106 D HA 0.182 4.825 4.640 0.004 0.000 0.252 106 D C 1.115 177.601 176.300 0.310 0.000 1.143 106 D CA -0.726 53.422 54.000 0.248 0.000 1.096 106 D CB 0.328 41.243 40.800 0.192 0.000 1.260 106 D HN 0.003 nan 8.370 nan 0.000 0.633 107 Q N -0.236 119.693 119.800 0.214 0.000 2.096 107 Q HA -0.073 4.270 4.340 0.004 0.000 0.204 107 Q C 1.946 178.042 176.000 0.160 0.000 0.982 107 Q CA 2.631 58.538 55.803 0.175 0.000 0.850 107 Q CB -0.915 27.887 28.738 0.107 0.000 0.901 107 Q HN 0.577 nan 8.270 nan 0.000 0.422 108 A N -0.754 122.165 122.820 0.165 0.000 1.940 108 A HA -0.200 4.122 4.320 0.004 0.000 0.219 108 A C 1.910 179.500 177.584 0.011 0.000 1.176 108 A CA 1.534 53.625 52.037 0.091 0.000 0.631 108 A CB -1.268 17.844 19.000 0.187 0.000 0.814 108 A HN 0.734 nan 8.150 nan 0.000 0.446 109 W N 0.449 121.774 121.300 0.043 0.000 2.381 109 W HA -0.065 4.598 4.660 0.004 0.000 0.301 109 W C 1.731 178.297 176.519 0.079 0.000 1.205 109 W CA 1.699 59.092 57.345 0.080 0.000 1.285 109 W CB -0.238 29.323 29.460 0.168 0.000 1.133 109 W HN 0.241 nan 8.180 nan 0.000 0.521 110 L N 0.277 121.628 121.223 0.214 0.000 2.141 110 L HA -0.184 4.159 4.340 0.004 0.000 0.209 110 L C 2.116 179.054 176.870 0.113 0.000 1.094 110 L CA 1.317 56.257 54.840 0.167 0.000 0.763 110 L CB -0.917 41.358 42.059 0.361 0.000 0.908 110 L HN -0.121 nan 8.230 nan 0.000 0.437 111 D N -0.491 119.926 120.400 0.027 0.000 2.123 111 D HA -0.241 4.402 4.640 0.004 0.000 0.196 111 D C 1.943 178.233 176.300 -0.016 0.000 0.992 111 D CA 1.475 55.464 54.000 -0.018 0.000 0.833 111 D CB -0.156 40.617 40.800 -0.045 0.000 0.954 111 D HN 0.268 nan 8.370 nan 0.000 0.455 112 Y N 1.421 121.539 120.300 -0.304 0.000 2.337 112 Y HA -0.096 4.457 4.550 0.005 0.000 0.293 112 Y C 2.217 178.000 175.900 -0.194 0.000 1.123 112 Y CA 0.844 58.747 58.100 -0.328 0.000 1.201 112 Y CB 0.027 38.158 38.460 -0.548 0.000 1.011 112 Y HN -0.127 nan 8.280 nan 0.000 0.545 113 Q N -0.946 118.764 119.800 -0.151 0.000 2.061 113 Q HA -0.269 4.074 4.340 0.004 0.000 0.204 113 Q C 2.083 178.169 176.000 0.142 0.000 0.984 113 Q CA 1.870 57.683 55.803 0.017 0.000 0.846 113 Q CB -1.238 27.446 28.738 -0.090 0.000 0.902 113 Q HN 0.598 nan 8.270 nan 0.000 0.421 114 Y N 1.957 122.269 120.300 0.019 0.000 2.097 114 Y HA -0.263 4.289 4.550 0.004 0.000 0.282 114 Y C 2.402 178.173 175.900 -0.217 0.000 1.152 114 Y CA 2.059 60.108 58.100 -0.086 0.000 1.136 114 Y CB -0.410 37.860 38.460 -0.316 0.000 0.975 114 Y HN 0.171 nan 8.280 nan 0.000 0.498 115 E N 0.369 120.362 120.200 -0.345 0.000 2.070 115 E HA -0.225 4.128 4.350 0.004 0.000 0.197 115 E C 2.111 178.357 176.600 -0.590 0.000 1.004 115 E CA 2.347 58.443 56.400 -0.508 0.000 0.805 115 E CB -0.672 28.733 29.700 -0.492 0.000 0.744 115 E HN 0.620 nan 8.360 nan 0.000 0.451 116 I N -0.172 119.973 120.570 -0.709 0.000 2.252 116 I HA -0.149 4.024 4.170 0.004 0.000 0.245 116 I C 2.420 178.096 176.117 -0.734 0.000 1.102 116 I CA 1.069 61.869 61.300 -0.833 0.000 1.385 116 I CB -0.726 36.604 38.000 -1.117 0.000 1.064 116 I HN 0.286 nan 8.210 nan 0.000 0.414 117 G N 1.328 109.751 108.800 -0.628 0.000 2.440 117 G HA2 -0.216 3.747 3.960 0.004 0.000 0.218 117 G HA3 -0.216 3.747 3.960 0.004 0.000 0.218 117 G C 1.728 176.551 174.900 -0.128 0.000 1.154 117 G CA 0.597 45.575 45.100 -0.203 0.000 0.767 117 G HN 0.267 nan 8.290 nan 0.000 0.552 118 L N -0.385 120.652 121.223 -0.310 0.000 2.083 118 L HA -0.034 4.309 4.340 0.004 0.000 0.209 118 L C 3.134 179.889 176.870 -0.192 0.000 1.083 118 L CA 1.015 55.670 54.840 -0.308 0.000 0.752 118 L CB -0.272 41.492 42.059 -0.491 0.000 0.899 118 L HN 0.167 nan 8.230 nan 0.000 0.433 119 R N -1.329 119.027 120.500 -0.239 0.000 2.189 119 R HA -0.094 4.249 4.340 0.004 0.000 0.218 119 R C 2.005 178.164 176.300 -0.235 0.000 1.074 119 R CA 0.692 56.651 56.100 -0.235 0.000 0.991 119 R CB -0.218 29.903 30.300 -0.298 0.000 0.883 119 R HN 0.414 nan 8.270 nan 0.000 0.457 120 H N -1.488 117.463 119.070 -0.198 0.000 2.482 120 H HA 0.016 4.574 4.556 0.004 0.000 0.286 120 H C 0.475 175.817 175.328 0.023 0.000 1.017 120 H CA 0.829 56.818 56.048 -0.099 0.000 1.322 120 H CB 0.042 29.778 29.762 -0.042 0.000 1.426 120 H HN 0.159 nan 8.280 nan 0.000 0.546 121 H N -0.038 119.001 119.070 -0.051 0.000 2.495 121 H HA 0.133 4.692 4.556 0.004 0.000 0.350 121 H C 1.566 176.766 175.328 -0.214 0.000 1.202 121 H CA -0.640 55.228 56.048 -0.299 0.000 1.322 121 H CB 0.919 30.305 29.762 -0.626 0.000 1.544 121 H HN 0.145 nan 8.280 nan 0.000 0.565 122 R N 0.733 120.747 120.500 -0.812 0.000 2.200 122 R HA -0.120 4.223 4.340 0.004 0.000 0.234 122 R C 1.076 177.236 176.300 -0.232 0.000 1.127 122 R CA 1.747 57.579 56.100 -0.446 0.000 0.989 122 R CB -0.794 29.236 30.300 -0.450 0.000 0.869 122 R HN 0.524 nan 8.270 nan 0.000 0.459 123 T N 1.024 115.530 114.554 -0.079 0.000 2.665 123 T HA -0.125 4.228 4.350 0.004 0.000 0.268 123 T C 1.437 176.083 174.700 -0.091 0.000 1.035 123 T CA 1.908 63.998 62.100 -0.017 0.000 1.151 123 T CB -0.025 68.863 68.868 0.033 0.000 0.862 123 T HN 0.401 nan 8.240 nan 0.000 0.438 124 K N -0.207 120.124 120.400 -0.115 0.000 2.477 124 K HA 0.203 4.525 4.320 0.004 0.000 0.208 124 K C 0.287 176.806 176.600 -0.134 0.000 1.117 124 K CA -0.210 55.997 56.287 -0.133 0.000 1.039 124 K CB 0.758 33.159 32.500 -0.165 0.000 0.937 124 K HN 0.121 nan 8.250 nan 0.000 0.570 125 K N 2.021 122.339 120.400 -0.137 0.000 2.484 125 K HA -0.076 4.247 4.320 0.004 0.000 0.280 125 K C -0.061 176.463 176.600 -0.127 0.000 1.013 125 K CA 0.655 56.862 56.287 -0.133 0.000 1.029 125 K CB 0.238 32.659 32.500 -0.132 0.000 0.902 125 K HN 0.144 nan 8.250 nan 0.000 0.481 126 N N 1.942 120.571 118.700 -0.118 0.000 2.980 126 N HA -0.203 4.540 4.740 0.004 0.000 0.219 126 N C 0.515 175.933 175.510 -0.154 0.000 0.883 126 N CA 1.569 54.500 53.050 -0.198 0.000 1.018 126 N CB -0.790 37.562 38.487 -0.226 0.000 1.041 126 N HN 0.690 nan 8.380 nan 0.000 0.592 127 Q N 0.136 119.872 119.800 -0.108 0.000 2.089 127 Q HA 0.093 4.436 4.340 0.004 0.000 0.195 127 Q C 1.636 177.603 176.000 -0.055 0.000 0.963 127 Q CA 1.794 57.546 55.803 -0.085 0.000 0.834 127 Q CB -0.046 28.642 28.738 -0.084 0.000 0.906 127 Q HN 0.388 nan 8.270 nan 0.000 0.452 128 T N 1.608 116.140 114.554 -0.038 0.000 2.665 128 T HA -0.154 4.199 4.350 0.004 0.000 0.268 128 T C 0.947 175.666 174.700 0.031 0.000 1.035 128 T CA 1.643 63.744 62.100 0.002 0.000 1.151 128 T CB -0.208 68.670 68.868 0.016 0.000 0.862 128 T HN 0.261 nan 8.240 nan 0.000 0.438 129 D N 0.452 120.877 120.400 0.042 0.000 2.349 129 D HA 0.100 4.743 4.640 0.004 0.000 0.214 129 D C 0.447 176.738 176.300 -0.014 0.000 1.063 129 D CA 0.010 54.047 54.000 0.061 0.000 0.847 129 D CB -0.227 40.678 40.800 0.176 0.000 0.933 129 D HN 0.233 nan 8.370 nan 0.000 0.513 130 N N 0.688 119.353 118.700 -0.057 0.000 2.708 130 N HA -0.184 4.559 4.740 0.004 0.000 0.255 130 N C -0.738 174.703 175.510 -0.115 0.000 1.046 130 N CA 0.548 53.552 53.050 -0.076 0.000 0.715 130 N CB -1.238 37.225 38.487 -0.039 0.000 0.895 130 N HN 0.141 nan 8.380 nan 0.000 0.545 131 V N -2.626 117.165 119.914 -0.206 0.000 3.113 131 V HA 0.743 4.866 4.120 0.004 0.000 0.316 131 V C 0.208 176.139 176.094 -0.271 0.000 1.125 131 V CA -0.938 61.199 62.300 -0.270 0.000 1.026 131 V CB 2.174 33.701 31.823 -0.493 0.000 1.080 131 V HN 0.193 nan 8.190 nan 0.000 0.444 132 E N 1.066 121.127 120.200 -0.233 0.000 2.129 132 E HA 0.698 5.050 4.350 0.004 0.000 0.268 132 E C -0.651 175.820 176.600 -0.214 0.000 0.900 132 E CA -0.089 56.195 56.400 -0.193 0.000 0.755 132 E CB 1.769 31.395 29.700 -0.123 0.000 1.117 132 E HN 0.873 nan 8.360 nan 0.000 0.410 133 S N 1.568 117.132 115.700 -0.226 0.000 2.790 133 S HA 0.385 4.858 4.470 0.004 0.000 0.292 133 S C -0.960 173.531 174.600 -0.181 0.000 1.197 133 S CA -0.703 57.376 58.200 -0.202 0.000 0.851 133 S CB 0.889 63.958 63.200 -0.219 0.000 1.217 133 S HN 0.384 nan 8.310 nan 0.000 0.526 134 V N 1.958 121.737 119.914 -0.226 0.000 2.694 134 V HA 0.303 4.426 4.120 0.004 0.000 0.306 134 V C -1.502 174.531 176.094 -0.102 0.000 1.054 134 V CA -0.418 61.754 62.300 -0.214 0.000 1.161 134 V CB -0.010 31.546 31.823 -0.446 0.000 0.916 134 V HN 0.814 nan 8.190 nan 0.000 0.490 135 P HA -0.115 nan 4.420 nan 0.000 0.218 135 P C 0.381 177.636 177.300 -0.074 0.000 1.148 135 P CA 1.328 64.384 63.100 -0.073 0.000 0.822 135 P CB 0.130 31.794 31.700 -0.060 0.000 0.784 136 N N -0.662 118.041 118.700 0.004 0.000 2.371 136 N HA 0.233 4.976 4.740 0.004 0.000 0.280 136 N C -1.376 174.243 175.510 0.182 0.000 1.084 136 N CA -0.598 52.460 53.050 0.014 0.000 0.892 136 N CB 1.848 40.309 38.487 -0.043 0.000 1.653 136 N HN -0.247 nan 8.380 nan 0.000 0.480 137 I N 1.857 122.483 120.570 0.093 0.000 2.304 137 I HA 0.274 4.447 4.170 0.004 0.000 0.291 137 I C 1.398 177.599 176.117 0.141 0.000 1.018 137 I CA -0.704 60.519 61.300 -0.129 0.000 1.260 137 I CB 1.159 38.928 38.000 -0.385 0.000 1.390 137 I HN 0.472 nan 8.210 nan 0.000 0.475 138 G N 4.156 113.074 108.800 0.197 0.000 2.340 138 G HA2 -0.113 3.850 3.960 0.004 0.000 0.245 138 G HA3 -0.113 3.850 3.960 0.004 0.000 0.245 138 G C 0.377 175.303 174.900 0.043 0.000 1.294 138 G CA -0.061 45.184 45.100 0.242 0.000 0.896 138 G HN 0.716 nan 8.290 nan 0.000 0.522 139 Y N 2.799 122.999 120.300 -0.167 0.000 2.298 139 Y HA -0.283 4.270 4.550 0.005 0.000 0.287 139 Y C 2.941 178.663 175.900 -0.296 0.000 1.164 139 Y CA 2.277 60.065 58.100 -0.521 0.000 1.229 139 Y CB 0.037 38.109 38.460 -0.647 0.000 0.977 139 Y HN 0.768 nan 8.280 nan 0.000 0.538 140 R N -1.390 118.954 120.500 -0.259 0.000 2.103 140 R HA -0.271 4.072 4.340 0.004 0.000 0.242 140 R C 1.478 177.523 176.300 -0.426 0.000 1.142 140 R CA 2.275 58.158 56.100 -0.361 0.000 0.960 140 R CB -1.436 28.608 30.300 -0.426 0.000 0.858 140 R HN 0.368 nan 8.270 nan 0.000 0.439 141 Y N 0.617 120.789 120.300 -0.213 0.000 2.395 141 Y HA 0.039 4.591 4.550 0.003 0.000 0.293 141 Y C 2.087 177.755 175.900 -0.386 0.000 1.123 141 Y CA 0.331 58.290 58.100 -0.234 0.000 1.227 141 Y CB -0.183 38.108 38.460 -0.282 0.000 1.012 141 Y HN -0.047 nan 8.280 nan 0.000 0.552 142 L N -1.057 119.923 121.223 -0.404 0.000 2.046 142 L HA -0.183 4.159 4.340 0.004 0.000 0.208 142 L C 2.317 178.975 176.870 -0.353 0.000 1.077 142 L CA 1.271 55.844 54.840 -0.445 0.000 0.747 142 L CB -1.034 40.639 42.059 -0.643 0.000 0.896 142 L HN 0.030 nan 8.230 nan 0.000 0.432 143 V N -0.667 118.944 119.914 -0.505 0.000 2.307 143 V HA -0.252 3.871 4.120 0.004 0.000 0.245 143 V C 2.695 178.773 176.094 -0.026 0.000 1.045 143 V CA 1.457 63.595 62.300 -0.270 0.000 1.024 143 V CB -1.292 30.372 31.823 -0.265 0.000 0.651 143 V HN 0.477 nan 8.190 nan 0.000 0.449 144 A N -0.108 122.735 122.820 0.038 0.000 1.903 144 A HA -0.261 4.062 4.320 0.004 0.000 0.219 144 A C 2.008 179.805 177.584 0.355 0.000 1.191 144 A CA 2.126 54.293 52.037 0.216 0.000 0.638 144 A CB -0.858 18.336 19.000 0.323 0.000 0.823 144 A HN 0.461 nan 8.150 nan 0.000 0.451 145 F N -0.068 119.929 119.950 0.078 0.000 2.494 145 F HA -0.043 4.486 4.527 0.004 0.000 0.298 145 F C 1.938 177.758 175.800 0.034 0.000 1.106 145 F CA -0.026 58.025 58.000 0.085 0.000 1.452 145 F CB -0.617 38.428 39.000 0.075 0.000 1.085 145 F HN 0.160 nan 8.300 nan 0.000 0.569 146 I N -1.439 119.235 120.570 0.173 0.000 2.194 146 I HA -0.406 3.767 4.170 0.004 0.000 0.246 146 I C 2.381 178.533 176.117 0.059 0.000 1.093 146 I CA 1.629 62.988 61.300 0.099 0.000 1.355 146 I CB -0.595 37.470 38.000 0.107 0.000 1.046 146 I HN 0.101 nan 8.210 nan 0.000 0.413 147 Y N 2.369 122.668 120.300 -0.003 0.000 2.070 147 Y HA -0.180 4.373 4.550 0.006 0.000 0.279 147 Y C -0.440 175.402 175.900 -0.097 0.000 1.134 147 Y CA 1.935 59.997 58.100 -0.064 0.000 1.113 147 Y CB -1.580 36.851 38.460 -0.049 0.000 0.981 147 Y HN 0.079 nan 8.280 nan 0.000 0.487 148 P HA -0.184 nan 4.420 nan 0.000 0.217 148 P C 1.684 178.853 177.300 -0.218 0.000 1.150 148 P CA 1.711 64.623 63.100 -0.313 0.000 0.832 148 P CB -0.138 31.150 31.700 -0.686 0.000 0.787 149 I N -0.324 120.130 120.570 -0.193 0.000 2.394 149 I HA -0.134 4.039 4.170 0.004 0.000 0.251 149 I C 2.121 178.473 176.117 0.392 0.000 1.136 149 I CA 1.559 62.841 61.300 -0.030 0.000 1.425 149 I CB -1.802 36.173 38.000 -0.043 0.000 1.079 149 I HN 0.031 nan 8.210 nan 0.000 0.425 150 T N 1.226 115.884 114.554 0.172 0.000 2.684 150 T HA 0.014 4.366 4.350 0.004 0.000 0.253 150 T C 2.098 176.935 174.700 0.229 0.000 1.057 150 T CA 1.430 63.677 62.100 0.245 0.000 1.162 150 T CB -0.369 68.369 68.868 -0.217 0.000 0.868 150 T HN 0.384 nan 8.240 nan 0.000 0.409 151 A N 1.822 124.532 122.820 -0.183 0.000 1.940 151 A HA -0.149 4.174 4.320 0.004 0.000 0.219 151 A C 2.505 180.075 177.584 -0.023 0.000 1.176 151 A CA 2.371 54.281 52.037 -0.212 0.000 0.631 151 A CB -1.301 17.209 19.000 -0.818 0.000 0.814 151 A HN 0.657 nan 8.150 nan 0.000 0.446 152 T N -3.934 110.665 114.554 0.074 0.000 3.085 152 T HA 0.018 4.371 4.350 0.004 0.000 0.263 152 T C 1.548 176.446 174.700 0.330 0.000 1.127 152 T CA 1.408 63.630 62.100 0.203 0.000 1.103 152 T CB -0.199 68.861 68.868 0.319 0.000 0.921 152 T HN 0.204 nan 8.240 nan 0.000 0.510 153 M N 0.952 120.740 119.600 0.313 0.000 2.349 153 M HA 0.299 4.782 4.480 0.004 0.000 0.266 153 M C 1.976 178.367 176.300 0.151 0.000 1.076 153 M CA 1.060 56.477 55.300 0.195 0.000 1.126 153 M CB -0.415 32.090 32.600 -0.159 0.000 1.392 153 M HN 0.152 nan 8.290 nan 0.000 0.440 154 K N 0.526 120.972 120.400 0.077 0.000 2.032 154 K HA -0.158 4.165 4.320 0.004 0.000 0.218 154 K C -1.072 175.455 176.600 -0.122 0.000 1.054 154 K CA 2.342 58.552 56.287 -0.129 0.000 0.941 154 K CB -1.624 30.611 32.500 -0.442 0.000 0.720 154 K HN 0.209 nan 8.250 nan 0.000 0.449 155 P HA -0.133 nan 4.420 nan 0.000 0.216 155 P C 0.852 177.975 177.300 -0.295 0.000 1.153 155 P CA 1.413 64.338 63.100 -0.292 0.000 0.858 155 P CB -0.101 31.320 31.700 -0.465 0.000 0.789 156 F N -1.577 118.297 119.950 -0.127 0.000 2.451 156 F HA -0.053 4.476 4.527 0.004 0.000 0.299 156 F C 2.119 177.839 175.800 -0.134 0.000 1.101 156 F CA 0.885 58.800 58.000 -0.141 0.000 1.436 156 F CB -0.999 37.886 39.000 -0.191 0.000 1.074 156 F HN -0.144 nan 8.300 nan 0.000 0.553 157 L N -1.105 120.135 121.223 0.029 0.000 2.249 157 L HA 0.054 4.397 4.340 0.004 0.000 0.207 157 L C 2.562 179.413 176.870 -0.031 0.000 1.090 157 L CA 0.705 55.535 54.840 -0.016 0.000 0.802 157 L CB -0.618 41.445 42.059 0.007 0.000 0.947 157 L HN 0.097 nan 8.230 nan 0.000 0.453 158 A N -0.297 122.497 122.820 -0.044 0.000 1.929 158 A HA -0.135 4.188 4.320 0.004 0.000 0.216 158 A C 2.315 179.887 177.584 -0.021 0.000 1.176 158 A CA 0.752 52.768 52.037 -0.034 0.000 0.628 158 A CB -0.349 18.611 19.000 -0.068 0.000 0.816 158 A HN 0.183 nan 8.150 nan 0.000 0.444 159 R N 0.285 120.758 120.500 -0.045 0.000 2.162 159 R HA -0.195 4.148 4.340 0.004 0.000 0.245 159 R C 1.046 177.350 176.300 0.007 0.000 1.129 159 R CA 2.064 58.144 56.100 -0.035 0.000 0.940 159 R CB -0.450 29.827 30.300 -0.039 0.000 0.875 159 R HN 0.478 nan 8.270 nan 0.000 0.437 160 K N 0.025 120.444 120.400 0.032 0.000 2.630 160 K HA 0.043 4.365 4.320 0.004 0.000 0.204 160 K C 0.330 177.031 176.600 0.168 0.000 1.024 160 K CA 0.454 56.790 56.287 0.082 0.000 1.157 160 K CB 0.012 32.558 32.500 0.076 0.000 0.899 160 K HN 0.476 nan 8.250 nan 0.000 0.501 161 G N 2.477 111.347 108.800 0.117 0.000 2.370 161 G HA2 -0.265 3.698 3.960 0.004 0.000 0.293 161 G HA3 -0.265 3.698 3.960 0.004 0.000 0.293 161 G C -0.390 174.594 174.900 0.140 0.000 0.992 161 G CA 0.125 45.284 45.100 0.098 0.000 1.247 161 G HN 0.534 nan 8.290 nan 0.000 0.505 162 H N -0.465 118.611 119.070 0.010 0.000 2.530 162 H HA 0.540 5.098 4.556 0.004 0.000 0.342 162 H C 1.145 176.487 175.328 0.023 0.000 1.312 162 H CA 0.104 56.166 56.048 0.023 0.000 1.376 162 H CB 1.282 31.070 29.762 0.043 0.000 1.692 162 H HN 0.471 nan 8.280 nan 0.000 0.622 163 T N -0.407 114.217 114.554 0.118 0.000 2.870 163 T HA 0.033 4.386 4.350 0.004 0.000 0.300 163 T C -1.925 172.825 174.700 0.084 0.000 0.989 163 T CA -1.477 60.666 62.100 0.072 0.000 1.139 163 T CB 0.974 69.871 68.868 0.050 0.000 0.920 163 T HN 0.287 nan 8.240 nan 0.000 0.537 164 P HA -0.138 nan 4.420 nan 0.000 0.217 164 P C 1.305 178.627 177.300 0.036 0.000 1.148 164 P CA 1.248 64.370 63.100 0.036 0.000 0.834 164 P CB 0.116 31.826 31.700 0.017 0.000 0.783 165 E N -0.360 119.861 120.200 0.035 0.000 2.051 165 E HA -0.203 4.150 4.350 0.004 0.000 0.192 165 E C 2.038 178.647 176.600 0.015 0.000 0.991 165 E CA 1.041 57.450 56.400 0.016 0.000 0.799 165 E CB -0.412 29.299 29.700 0.018 0.000 0.748 165 E HN 0.412 nan 8.360 nan 0.000 0.449 166 E N 0.297 120.556 120.200 0.098 0.000 2.153 166 E HA -0.156 4.196 4.350 0.004 0.000 0.194 166 E C 2.206 178.900 176.600 0.157 0.000 0.988 166 E CA 0.849 57.373 56.400 0.207 0.000 0.811 166 E CB 0.108 30.008 29.700 0.334 0.000 0.746 166 E HN 0.083 nan 8.360 nan 0.000 0.466 167 V N 1.257 121.240 119.914 0.115 0.000 2.261 167 V HA -0.258 3.865 4.120 0.004 0.000 0.246 167 V C 2.342 178.490 176.094 0.090 0.000 1.047 167 V CA 2.070 64.421 62.300 0.084 0.000 1.015 167 V CB -0.437 31.415 31.823 0.048 0.000 0.642 167 V HN 0.187 nan 8.190 nan 0.000 0.446 168 E N 0.485 120.722 120.200 0.061 0.000 2.118 168 E HA -0.224 4.129 4.350 0.004 0.000 0.195 168 E C 2.097 178.734 176.600 0.062 0.000 0.992 168 E CA 1.572 58.025 56.400 0.089 0.000 0.804 168 E CB -0.229 29.500 29.700 0.048 0.000 0.741 168 E HN 0.557 nan 8.360 nan 0.000 0.458 169 K N -0.874 119.465 120.400 -0.102 0.000 2.228 169 K HA 0.060 4.383 4.320 0.004 0.000 0.202 169 K C 2.142 178.656 176.600 -0.144 0.000 1.051 169 K CA 1.002 57.094 56.287 -0.325 0.000 0.960 169 K CB -0.023 31.881 32.500 -0.994 0.000 0.743 169 K HN 0.190 nan 8.250 nan 0.000 0.458 170 M N -0.661 118.977 119.600 0.065 0.000 2.156 170 M HA -0.136 4.347 4.480 0.004 0.000 0.264 170 M C 1.981 178.445 176.300 0.275 0.000 1.067 170 M CA 1.347 56.776 55.300 0.215 0.000 1.131 170 M CB -0.165 32.552 32.600 0.196 0.000 1.368 170 M HN 0.141 nan 8.290 nan 0.000 0.416 171 Y N 1.495 121.875 120.300 0.133 0.000 2.145 171 Y HA -0.248 4.304 4.550 0.004 0.000 0.286 171 Y C 2.445 178.511 175.900 0.277 0.000 1.145 171 Y CA 1.621 59.838 58.100 0.195 0.000 1.148 171 Y CB -0.365 38.165 38.460 0.115 0.000 0.981 171 Y HN 0.188 nan 8.280 nan 0.000 0.507 172 Q N 0.109 119.967 119.800 0.097 0.000 2.124 172 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 172 Q C 2.518 178.545 176.000 0.044 0.000 0.977 172 Q CA 1.497 57.307 55.803 0.013 0.000 0.850 172 Q CB -0.819 27.925 28.738 0.010 0.000 0.901 172 Q HN 0.622 nan 8.270 nan 0.000 0.429 173 A N 0.262 123.143 122.820 0.100 0.000 1.929 173 A HA -0.142 4.181 4.320 0.004 0.000 0.216 173 A C 1.828 179.575 177.584 0.272 0.000 1.176 173 A CA 0.803 52.935 52.037 0.159 0.000 0.628 173 A CB -0.983 18.112 19.000 0.158 0.000 0.816 173 A HN 0.604 nan 8.150 nan 0.000 0.444 174 W N -0.308 121.067 121.300 0.126 0.000 2.358 174 W HA -0.206 4.456 4.660 0.004 0.000 0.303 174 W C 1.743 178.365 176.519 0.172 0.000 1.208 174 W CA 1.752 59.187 57.345 0.151 0.000 1.274 174 W CB -0.393 29.163 29.460 0.160 0.000 1.138 174 W HN 0.408 nan 8.180 nan 0.000 0.515 175 F N 2.235 122.132 119.950 -0.088 0.000 2.134 175 F HA -0.160 4.370 4.527 0.005 0.000 0.299 175 F C 2.140 177.853 175.800 -0.145 0.000 1.097 175 F CA 1.838 59.719 58.000 -0.199 0.000 1.264 175 F CB -0.730 38.069 39.000 -0.334 0.000 1.001 175 F HN -0.142 nan 8.300 nan 0.000 0.479 176 K N -0.155 120.225 120.400 -0.033 0.000 2.103 176 K HA -0.010 4.313 4.320 0.004 0.000 0.204 176 K C 2.260 178.838 176.600 -0.038 0.000 1.052 176 K CA 1.106 57.350 56.287 -0.072 0.000 0.945 176 K CB -0.366 32.214 32.500 0.132 0.000 0.722 176 K HN 0.265 nan 8.250 nan 0.000 0.443 177 A N 0.857 123.662 122.820 -0.025 0.000 1.898 177 A HA -0.081 4.242 4.320 0.004 0.000 0.214 177 A C 2.167 179.631 177.584 -0.199 0.000 1.183 177 A CA 1.544 53.525 52.037 -0.094 0.000 0.622 177 A CB -0.731 18.253 19.000 -0.027 0.000 0.824 177 A HN 0.181 nan 8.150 nan 0.000 0.444 178 T N 0.159 114.521 114.554 -0.321 0.000 2.708 178 T HA -0.130 4.222 4.350 0.004 0.000 0.266 178 T C 2.027 176.606 174.700 -0.201 0.000 1.037 178 T CA 2.038 63.980 62.100 -0.265 0.000 1.146 178 T CB -0.640 68.065 68.868 -0.273 0.000 0.865 178 T HN 0.535 nan 8.240 nan 0.000 0.435 179 T N 2.574 117.063 114.554 -0.109 0.000 2.684 179 T HA -0.073 4.280 4.350 0.004 0.000 0.267 179 T C 1.931 176.530 174.700 -0.168 0.000 1.036 179 T CA 1.089 63.129 62.100 -0.101 0.000 1.148 179 T CB -0.558 68.255 68.868 -0.092 0.000 0.863 179 T HN 0.159 nan 8.240 nan 0.000 0.436 180 L N 1.057 122.177 121.223 -0.171 0.000 2.012 180 L HA -0.151 4.192 4.340 0.004 0.000 0.210 180 L C 2.441 179.162 176.870 -0.248 0.000 1.073 180 L CA 1.813 56.552 54.840 -0.167 0.000 0.748 180 L CB -0.628 41.352 42.059 -0.132 0.000 0.891 180 L HN 0.260 nan 8.230 nan 0.000 0.431 181 Q N -1.272 118.309 119.800 -0.365 0.000 2.049 181 Q HA -0.144 4.199 4.340 0.004 0.000 0.198 181 Q C 2.214 177.490 176.000 -1.208 0.000 0.971 181 Q CA 1.735 57.089 55.803 -0.748 0.000 0.833 181 Q CB -0.314 27.991 28.738 -0.722 0.000 0.896 181 Q HN 0.454 nan 8.270 nan 0.000 0.434 182 V N 1.422 120.778 119.914 -0.931 0.000 2.324 182 V HA -0.346 3.777 4.120 0.004 0.000 0.250 182 V C 2.336 178.344 176.094 -0.144 0.000 1.060 182 V CA 1.938 63.911 62.300 -0.545 0.000 1.042 182 V CB -1.122 30.523 31.823 -0.296 0.000 0.650 182 V HN 0.436 nan 8.190 nan 0.000 0.450 183 A N -0.382 122.351 122.820 -0.144 0.000 1.892 183 A HA -0.221 4.102 4.320 0.004 0.000 0.218 183 A C 2.225 179.855 177.584 0.076 0.000 1.188 183 A CA 2.174 54.197 52.037 -0.024 0.000 0.631 183 A CB -0.576 18.362 19.000 -0.104 0.000 0.822 183 A HN 0.522 nan 8.150 nan 0.000 0.447 184 L N -2.137 119.057 121.223 -0.049 0.000 2.109 184 L HA -0.159 4.184 4.340 0.004 0.000 0.207 184 L C 2.323 179.409 176.870 0.361 0.000 1.086 184 L CA 0.594 55.449 54.840 0.025 0.000 0.760 184 L CB -0.454 41.397 42.059 -0.347 0.000 0.910 184 L HN 0.575 nan 8.230 nan 0.000 0.437 185 W N -0.006 121.373 121.300 0.132 0.000 2.632 185 W HA -0.088 4.575 4.660 0.004 0.000 0.248 185 W C 2.736 179.424 176.519 0.281 0.000 1.259 185 W CA 0.892 58.336 57.345 0.166 0.000 1.288 185 W CB -1.402 28.068 29.460 0.016 0.000 1.136 185 W HN 0.309 nan 8.180 nan 0.000 0.640 186 S N -1.765 114.189 115.700 0.423 0.000 2.522 186 S HA -0.194 4.279 4.470 0.004 0.000 0.227 186 S C 1.692 176.385 174.600 0.154 0.000 0.986 186 S CA 0.516 58.706 58.200 -0.016 0.000 0.929 186 S CB -0.979 62.084 63.200 -0.228 0.000 0.769 186 S HN 0.282 nan 8.310 nan 0.000 0.529 187 Y N 4.155 124.533 120.300 0.131 0.000 2.053 187 Y HA -0.084 4.469 4.550 0.004 0.000 0.277 187 Y C -0.644 175.182 175.900 -0.123 0.000 1.159 187 Y CA 2.348 60.324 58.100 -0.206 0.000 1.125 187 Y CB -1.155 37.096 38.460 -0.348 0.000 0.969 187 Y HN 0.274 nan 8.280 nan 0.000 0.492 188 P HA -0.188 nan 4.420 nan 0.000 0.222 188 P C 0.855 177.735 177.300 -0.700 0.000 1.147 188 P CA 1.749 64.623 63.100 -0.378 0.000 0.790 188 P CB -0.354 30.964 31.700 -0.636 0.000 0.780 189 Y N -0.259 119.807 120.300 -0.390 0.000 2.337 189 Y HA -0.017 4.536 4.550 0.005 0.000 0.293 189 Y C 1.596 177.395 175.900 -0.168 0.000 1.123 189 Y CA 0.275 58.258 58.100 -0.195 0.000 1.201 189 Y CB -0.567 37.773 38.460 -0.201 0.000 1.011 189 Y HN -0.287 nan 8.280 nan 0.000 0.545 190 V N 1.566 121.429 119.914 -0.085 0.000 2.607 190 V HA 0.067 4.190 4.120 0.004 0.000 0.289 190 V C 0.091 176.122 176.094 -0.105 0.000 1.053 190 V CA -1.552 60.697 62.300 -0.086 0.000 0.996 190 V CB 1.248 33.039 31.823 -0.054 0.000 0.995 190 V HN 0.101 nan 8.190 nan 0.000 0.476 191 K N 3.148 123.522 120.400 -0.043 0.000 2.511 191 K HA -0.014 4.308 4.320 0.004 0.000 0.280 191 K C -0.241 176.345 176.600 -0.025 0.000 1.008 191 K CA 0.112 56.391 56.287 -0.013 0.000 1.050 191 K CB 0.079 32.582 32.500 0.004 0.000 0.889 191 K HN 0.600 nan 8.250 nan 0.000 0.484 192 Y N 1.695 121.931 120.300 -0.106 0.000 2.805 192 Y HA -0.049 4.503 4.550 0.004 0.000 0.331 192 Y C 1.339 177.210 175.900 -0.048 0.000 1.241 192 Y CA 1.776 59.815 58.100 -0.101 0.000 1.546 192 Y CB 0.007 38.433 38.460 -0.057 0.000 1.248 192 Y HN 0.914 nan 8.280 nan 0.000 0.559 193 G N 4.251 112.673 108.800 -0.631 0.000 2.176 193 G HA2 -0.288 3.675 3.960 0.004 0.000 0.253 193 G HA3 -0.288 3.675 3.960 0.004 0.000 0.253 193 G C 0.550 175.341 174.900 -0.182 0.000 0.979 193 G CA 0.397 45.222 45.100 -0.458 0.000 0.641 193 G HN 0.627 nan 8.290 nan 0.000 0.530 194 D N -1.080 119.252 120.400 -0.114 0.000 2.407 194 D HA 0.278 4.921 4.640 0.004 0.000 0.208 194 D C 0.949 177.235 176.300 -0.023 0.000 1.083 194 D CA -0.377 53.588 54.000 -0.059 0.000 0.844 194 D CB 0.224 40.996 40.800 -0.046 0.000 0.967 194 D HN 0.427 nan 8.370 nan 0.000 0.506 195 F N 0.000 119.852 119.950 -0.164 0.000 2.286 195 F HA 0.000 4.530 4.527 0.004 0.000 0.279 195 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 195 F CB 0.000 38.898 39.000 -0.169 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574