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 1hoz_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMXXXXX DATA SEQUENCE XXXXXXXYYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.596 174.600 -0.007 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 3 K N 1.153 121.545 120.400 -0.014 0.000 2.208 3 K HA 0.646 4.968 4.320 0.003 0.000 0.247 3 K C -0.843 175.745 176.600 -0.021 0.000 0.953 3 K CA -0.959 55.319 56.287 -0.016 0.000 0.837 3 K CB 1.241 33.731 32.500 -0.016 0.000 1.131 3 K HN 0.498 nan 8.250 nan 0.000 0.431 4 N N 0.973 119.659 118.700 -0.023 0.000 2.492 4 N HA 0.182 4.924 4.740 0.003 0.000 0.262 4 N C -0.888 174.601 175.510 -0.036 0.000 1.202 4 N CA -0.206 52.825 53.050 -0.031 0.000 0.926 4 N CB 1.104 39.574 38.487 -0.029 0.000 1.078 4 N HN 0.377 nan 8.380 nan 0.000 0.454 5 V N 1.609 121.489 119.914 -0.055 0.000 2.888 5 V HA 0.419 4.541 4.120 0.003 0.000 0.309 5 V C -0.368 175.672 176.094 -0.089 0.000 1.114 5 V CA -0.838 61.428 62.300 -0.056 0.000 0.940 5 V CB 2.470 34.261 31.823 -0.054 0.000 1.021 5 V HN 0.268 nan 8.190 nan 0.000 0.426 6 V N 4.570 124.450 119.914 -0.056 0.000 2.540 6 V HA 0.515 4.637 4.120 0.003 0.000 0.302 6 V C -0.667 175.410 176.094 -0.029 0.000 1.035 6 V CA -0.647 61.617 62.300 -0.062 0.000 0.873 6 V CB 1.866 33.681 31.823 -0.014 0.000 0.992 6 V HN 0.690 nan 8.190 nan 0.000 0.428 7 L N 4.233 125.435 121.223 -0.034 0.000 2.264 7 L HA 0.616 4.958 4.340 0.003 0.000 0.289 7 L C -0.413 176.502 176.870 0.074 0.000 1.044 7 L CA 0.319 55.180 54.840 0.034 0.000 0.807 7 L CB 1.180 43.270 42.059 0.052 0.000 1.192 7 L HN 0.676 nan 8.230 nan 0.000 0.425 8 D N 3.876 124.314 120.400 0.063 0.000 2.472 8 D HA 0.294 4.935 4.640 0.003 0.000 0.234 8 D C -0.799 175.519 176.300 0.031 0.000 1.088 8 D CA -0.108 53.904 54.000 0.021 0.000 0.882 8 D CB 0.303 41.124 40.800 0.034 0.000 1.037 8 D HN 0.771 nan 8.370 nan 0.000 0.520 9 H N -0.121 118.922 119.070 -0.046 0.000 2.864 9 H HA 0.595 5.153 4.556 0.003 0.000 0.354 9 H C -0.649 174.592 175.328 -0.144 0.000 1.208 9 H CA -0.850 55.133 56.048 -0.107 0.000 1.191 9 H CB 1.175 30.844 29.762 -0.156 0.000 1.889 9 H HN 0.008 nan 8.280 nan 0.000 0.574 10 D N -0.430 119.959 120.400 -0.017 0.000 2.696 10 D HA 0.166 4.808 4.640 0.003 0.000 0.269 10 D C 0.965 177.217 176.300 -0.081 0.000 1.319 10 D CA -0.099 53.819 54.000 -0.136 0.000 0.826 10 D CB -0.383 40.246 40.800 -0.285 0.000 1.086 10 D HN 1.182 nan 8.370 nan 0.000 0.481 11 G N 0.763 109.635 108.800 0.119 0.000 2.258 11 G HA2 -0.376 3.586 3.960 0.003 0.000 0.274 11 G HA3 -0.376 3.586 3.960 0.003 0.000 0.274 11 G C 0.129 174.862 174.900 -0.278 0.000 1.021 11 G CA 0.571 45.555 45.100 -0.195 0.000 0.798 11 G HN 0.597 nan 8.290 nan 0.000 0.507 12 N N -1.517 116.975 118.700 -0.346 0.000 2.491 12 N HA 0.629 5.371 4.740 0.003 0.000 0.279 12 N C 1.986 177.411 175.510 -0.141 0.000 1.236 12 N CA -0.660 52.287 53.050 -0.171 0.000 0.982 12 N CB 0.508 38.886 38.487 -0.182 0.000 1.194 12 N HN -0.043 nan 8.380 nan 0.000 0.582 13 L N -0.279 120.973 121.223 0.049 0.000 2.043 13 L HA -0.203 4.139 4.340 0.003 0.000 0.212 13 L C 1.557 178.505 176.870 0.131 0.000 1.075 13 L CA 1.294 56.228 54.840 0.157 0.000 0.752 13 L CB -0.384 41.783 42.059 0.180 0.000 0.891 13 L HN 0.690 nan 8.230 nan 0.000 0.432 14 D N 0.175 120.662 120.400 0.146 0.000 2.178 14 D HA -0.166 4.476 4.640 0.003 0.000 0.202 14 D C 1.540 177.855 176.300 0.026 0.000 0.974 14 D CA 1.382 55.514 54.000 0.221 0.000 0.841 14 D CB 0.047 41.064 40.800 0.361 0.000 0.953 14 D HN 0.450 nan 8.370 nan 0.000 0.478 15 D N -0.753 119.532 120.400 -0.192 0.000 2.144 15 D HA -0.118 4.524 4.640 0.003 0.000 0.200 15 D C 1.740 177.743 176.300 -0.495 0.000 0.978 15 D CA 0.766 54.530 54.000 -0.393 0.000 0.833 15 D CB -0.222 40.203 40.800 -0.625 0.000 0.961 15 D HN 0.291 nan 8.370 nan 0.000 0.470 16 F N 0.078 119.921 119.950 -0.179 0.000 2.325 16 F HA -0.075 4.454 4.527 0.003 0.000 0.299 16 F C 2.219 177.916 175.800 -0.171 0.000 1.090 16 F CA 0.084 57.962 58.000 -0.203 0.000 1.392 16 F CB -0.052 38.844 39.000 -0.173 0.000 1.053 16 F HN -0.128 nan 8.300 nan 0.000 0.521 17 V N -0.029 119.872 119.914 -0.022 0.000 2.427 17 V HA -0.262 3.859 4.120 0.003 0.000 0.248 17 V C 2.527 178.572 176.094 -0.081 0.000 1.051 17 V CA 1.683 63.897 62.300 -0.143 0.000 1.048 17 V CB -1.047 30.610 31.823 -0.277 0.000 0.666 17 V HN 0.347 nan 8.190 nan 0.000 0.456 18 A N -0.415 122.384 122.820 -0.035 0.000 1.902 18 A HA -0.265 4.057 4.320 0.003 0.000 0.217 18 A C 2.276 179.839 177.584 -0.035 0.000 1.181 18 A CA 2.285 54.312 52.037 -0.017 0.000 0.623 18 A CB -0.508 18.482 19.000 -0.016 0.000 0.818 18 A HN 0.513 nan 8.150 nan 0.000 0.443 19 M N -0.289 119.279 119.600 -0.052 0.000 2.117 19 M HA -0.136 4.346 4.480 0.003 0.000 0.262 19 M C 1.903 178.196 176.300 -0.012 0.000 1.065 19 M CA 1.969 57.256 55.300 -0.020 0.000 1.114 19 M CB -0.222 32.393 32.600 0.025 0.000 1.361 19 M HN 0.207 nan 8.290 nan 0.000 0.408 20 V N 1.011 120.907 119.914 -0.030 0.000 2.343 20 V HA -0.290 3.831 4.120 0.003 0.000 0.247 20 V C 2.357 178.418 176.094 -0.056 0.000 1.051 20 V CA 1.668 63.937 62.300 -0.051 0.000 1.036 20 V CB -0.705 31.059 31.823 -0.099 0.000 0.654 20 V HN 0.524 nan 8.190 nan 0.000 0.451 21 L N -0.916 120.272 121.223 -0.059 0.000 2.017 21 L HA -0.194 4.148 4.340 0.003 0.000 0.208 21 L C 2.396 179.247 176.870 -0.032 0.000 1.073 21 L CA 1.601 56.412 54.840 -0.048 0.000 0.745 21 L CB -0.480 41.570 42.059 -0.015 0.000 0.894 21 L HN 0.286 nan 8.230 nan 0.000 0.432 22 L N -0.696 120.512 121.223 -0.025 0.000 1.994 22 L HA -0.210 4.131 4.340 0.003 0.000 0.208 22 L C 2.864 179.715 176.870 -0.031 0.000 1.071 22 L CA 1.327 56.150 54.840 -0.029 0.000 0.745 22 L CB -0.801 41.233 42.059 -0.043 0.000 0.892 22 L HN 0.248 nan 8.230 nan 0.000 0.431 23 A N 0.166 122.974 122.820 -0.021 0.000 1.902 23 A HA -0.213 4.109 4.320 0.003 0.000 0.217 23 A C 2.505 180.094 177.584 0.008 0.000 1.181 23 A CA 2.034 54.078 52.037 0.011 0.000 0.623 23 A CB -0.710 18.327 19.000 0.061 0.000 0.818 23 A HN 0.543 nan 8.150 nan 0.000 0.443 24 S N -0.023 115.668 115.700 -0.015 0.000 2.428 24 S HA -0.047 4.425 4.470 0.003 0.000 0.230 24 S C 0.847 175.428 174.600 -0.031 0.000 1.014 24 S CA 0.672 58.855 58.200 -0.027 0.000 0.957 24 S CB -0.459 62.708 63.200 -0.055 0.000 0.784 24 S HN 0.520 nan 8.310 nan 0.000 0.499 25 N N 2.864 121.545 118.700 -0.031 0.000 3.331 25 N HA 0.109 4.850 4.740 0.003 0.000 0.303 25 N C 0.854 176.354 175.510 -0.018 0.000 1.326 25 N CA 0.635 53.666 53.050 -0.030 0.000 1.207 25 N CB 0.732 39.199 38.487 -0.033 0.000 1.477 25 N HN 0.683 nan 8.380 nan 0.000 0.541 26 T N -2.392 112.156 114.554 -0.010 0.000 2.929 26 T HA -0.115 4.237 4.350 0.003 0.000 0.271 26 T C 1.311 176.009 174.700 -0.003 0.000 1.085 26 T CA 1.033 63.133 62.100 -0.001 0.000 1.125 26 T CB 0.060 68.934 68.868 0.009 0.000 0.874 26 T HN 0.353 nan 8.240 nan 0.000 0.494 27 E N 0.699 120.894 120.200 -0.008 0.000 2.208 27 E HA -0.017 4.334 4.350 0.003 0.000 0.193 27 E C 2.055 178.651 176.600 -0.008 0.000 0.988 27 E CA 0.594 56.990 56.400 -0.007 0.000 0.828 27 E CB 0.111 29.806 29.700 -0.008 0.000 0.763 27 E HN 0.400 nan 8.360 nan 0.000 0.478 28 K N 0.041 120.435 120.400 -0.010 0.000 2.365 28 K HA 0.183 4.505 4.320 0.003 0.000 0.195 28 K C 0.223 176.815 176.600 -0.014 0.000 1.079 28 K CA 0.271 56.551 56.287 -0.012 0.000 0.979 28 K CB 1.425 33.919 32.500 -0.011 0.000 0.929 28 K HN -0.096 nan 8.250 nan 0.000 0.523 29 V N 2.122 122.026 119.914 -0.015 0.000 2.588 29 V HA 0.350 4.472 4.120 0.003 0.000 0.304 29 V C -0.548 175.532 176.094 -0.023 0.000 1.042 29 V CA -1.021 61.266 62.300 -0.022 0.000 0.877 29 V CB 2.399 34.206 31.823 -0.028 0.000 0.996 29 V HN 0.074 nan 8.190 nan 0.000 0.425 30 R N 4.333 124.816 120.500 -0.029 0.000 2.247 30 R HA 0.478 4.820 4.340 0.003 0.000 0.329 30 R C -1.141 175.117 176.300 -0.069 0.000 1.014 30 R CA -0.764 55.321 56.100 -0.026 0.000 0.907 30 R CB 0.931 31.224 30.300 -0.011 0.000 1.146 30 R HN 0.587 nan 8.270 nan 0.000 0.499 31 L N 7.714 128.868 121.223 -0.114 0.000 2.407 31 L HA 0.174 4.516 4.340 0.003 0.000 0.282 31 L C 0.702 177.375 176.870 -0.329 0.000 1.110 31 L CA 0.292 54.959 54.840 -0.289 0.000 0.863 31 L CB 0.631 42.428 42.059 -0.437 0.000 1.207 31 L HN 0.791 nan 8.230 nan 0.000 0.454 32 I N 1.678 122.107 120.570 -0.234 0.000 3.883 32 I HA 0.603 4.774 4.170 0.003 0.000 0.326 32 I C 0.678 176.743 176.117 -0.087 0.000 1.283 32 I CA 0.199 61.438 61.300 -0.102 0.000 1.161 32 I CB -0.179 37.797 38.000 -0.040 0.000 1.012 32 I HN 0.600 nan 8.210 nan 0.000 0.421 33 G N 0.744 109.373 108.800 -0.285 0.000 2.338 33 G HA2 0.650 4.611 3.960 0.003 0.000 0.295 33 G HA3 0.650 4.611 3.960 0.003 0.000 0.295 33 G C -2.073 172.751 174.900 -0.126 0.000 1.461 33 G CA -0.166 44.890 45.100 -0.073 0.000 0.817 33 G HN 0.491 nan 8.290 nan 0.000 0.556 34 A N -0.484 122.401 122.820 0.109 0.000 2.594 34 A HA 0.962 5.283 4.320 0.003 0.000 0.295 34 A C -0.915 176.750 177.584 0.135 0.000 1.071 34 A CA -0.284 51.831 52.037 0.130 0.000 0.685 34 A CB 1.464 20.628 19.000 0.274 0.000 1.285 34 A HN 2.160 nan 8.150 nan 0.000 0.405 35 L N -1.197 120.052 121.223 0.043 0.000 2.393 35 L HA 0.950 5.292 4.340 0.003 0.000 0.260 35 L C -0.681 176.045 176.870 -0.239 0.000 1.002 35 L CA -0.771 54.061 54.840 -0.013 0.000 0.818 35 L CB 1.688 43.736 42.059 -0.019 0.000 1.369 35 L HN 0.734 nan 8.230 nan 0.000 0.412 36 C N 0.887 120.072 119.300 -0.191 0.000 2.408 36 C HA 0.830 5.291 4.460 0.003 0.000 0.321 36 C C 0.161 175.052 174.990 -0.165 0.000 1.245 36 C CA 0.220 59.027 59.018 -0.352 0.000 1.523 36 C CB 1.556 29.221 27.740 -0.125 0.000 2.178 36 C HN 0.958 nan 8.230 nan 0.000 0.488 37 T N 3.158 117.594 114.554 -0.198 0.000 2.855 37 T HA 0.212 4.564 4.350 0.003 0.000 0.281 37 T C -0.187 174.445 174.700 -0.113 0.000 1.007 37 T CA -0.064 61.956 62.100 -0.134 0.000 1.009 37 T CB 1.334 70.085 68.868 -0.196 0.000 0.983 37 T HN 0.715 nan 8.240 nan 0.000 0.455 38 D N 1.706 122.104 120.400 -0.004 0.000 2.982 38 D HA 0.387 5.028 4.640 0.003 0.000 0.238 38 D C 0.843 177.219 176.300 0.127 0.000 1.168 38 D CA -0.160 53.887 54.000 0.079 0.000 0.947 38 D CB -0.333 40.559 40.800 0.154 0.000 1.147 38 D HN 0.583 nan 8.370 nan 0.000 0.450 39 A N 0.314 123.034 122.820 -0.167 0.000 2.417 39 A HA 0.111 4.432 4.320 0.003 0.000 0.224 39 A C 1.354 178.825 177.584 -0.189 0.000 2.273 39 A CA -0.156 51.700 52.037 -0.301 0.000 1.018 39 A CB -0.161 18.171 19.000 -1.115 0.000 1.400 39 A HN 0.216 nan 8.150 nan 0.000 0.580 40 D N 0.098 120.086 120.400 -0.687 0.000 2.870 40 D HA 0.300 4.942 4.640 0.003 0.000 0.241 40 D C -0.206 175.912 176.300 -0.304 0.000 1.234 40 D CA 0.553 54.051 54.000 -0.837 0.000 0.844 40 D CB -0.615 39.491 40.800 -1.157 0.000 1.051 40 D HN 0.644 nan 8.370 nan 0.000 0.469 41 C N -2.973 116.247 119.300 -0.132 0.000 3.165 41 C HA 0.481 4.943 4.460 0.003 0.000 0.345 41 C C -1.101 173.916 174.990 0.045 0.000 1.367 41 C CA -1.357 57.656 59.018 -0.009 0.000 1.205 41 C CB 0.398 28.148 27.740 0.017 0.000 1.447 41 C HN 0.032 nan 8.230 nan 0.000 0.451 42 F N 2.095 122.094 119.950 0.081 0.000 2.371 42 F HA 0.552 5.080 4.527 0.003 0.000 0.363 42 F C 1.045 176.911 175.800 0.109 0.000 1.122 42 F CA 0.224 58.280 58.000 0.092 0.000 1.129 42 F CB 0.868 39.922 39.000 0.091 0.000 1.173 42 F HN 1.100 nan 8.300 nan 0.000 0.489 43 V N 4.239 124.211 119.914 0.097 0.000 2.370 43 V HA -0.224 3.898 4.120 0.003 0.000 0.252 43 V C 2.222 178.416 176.094 0.166 0.000 1.068 43 V CA 3.030 65.395 62.300 0.109 0.000 1.061 43 V CB -0.502 31.359 31.823 0.063 0.000 0.656 43 V HN 0.919 nan 8.190 nan 0.000 0.455 44 E N 0.535 120.818 120.200 0.138 0.000 2.110 44 E HA -0.176 4.176 4.350 0.003 0.000 0.193 44 E C 1.944 178.703 176.600 0.264 0.000 0.988 44 E CA 1.820 58.329 56.400 0.182 0.000 0.804 44 E CB -0.377 29.395 29.700 0.120 0.000 0.745 44 E HN 0.721 nan 8.360 nan 0.000 0.458 45 N N -0.262 118.559 118.700 0.200 0.000 2.171 45 N HA -0.061 4.681 4.740 0.003 0.000 0.184 45 N C 1.812 177.458 175.510 0.227 0.000 1.021 45 N CA 1.256 54.416 53.050 0.183 0.000 0.854 45 N CB -0.694 37.877 38.487 0.139 0.000 0.994 45 N HN 0.319 nan 8.380 nan 0.000 0.426 46 G N 0.455 109.431 108.800 0.294 0.000 2.422 46 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 46 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 46 G C 1.379 176.542 174.900 0.439 0.000 1.146 46 G CA 0.219 45.591 45.100 0.454 0.000 0.769 46 G HN 0.264 nan 8.290 nan 0.000 0.547 47 F N 2.168 122.243 119.950 0.208 0.000 2.075 47 F HA -0.071 4.457 4.527 0.003 0.000 0.297 47 F C 2.438 178.327 175.800 0.149 0.000 1.113 47 F CA 1.760 59.881 58.000 0.201 0.000 1.218 47 F CB -0.254 38.870 39.000 0.206 0.000 0.984 47 F HN 0.044 nan 8.300 nan 0.000 0.472 48 N N 0.444 119.247 118.700 0.172 0.000 2.120 48 N HA -0.148 4.594 4.740 0.003 0.000 0.188 48 N C 2.050 177.328 175.510 -0.387 0.000 1.024 48 N CA 1.679 54.719 53.050 -0.016 0.000 0.852 48 N CB -0.609 38.008 38.487 0.216 0.000 1.003 48 N HN 0.257 nan 8.380 nan 0.000 0.424 49 V N 1.144 120.888 119.914 -0.284 0.000 2.427 49 V HA -0.173 3.949 4.120 0.003 0.000 0.248 49 V C 2.182 177.908 176.094 -0.613 0.000 1.051 49 V CA 1.633 63.615 62.300 -0.530 0.000 1.048 49 V CB -0.886 30.473 31.823 -0.773 0.000 0.666 49 V HN 0.334 nan 8.190 nan 0.000 0.456 50 T N 0.413 114.760 114.554 -0.345 0.000 2.708 50 T HA -0.136 4.216 4.350 0.003 0.000 0.266 50 T C 1.936 176.301 174.700 -0.558 0.000 1.037 50 T CA 1.621 63.608 62.100 -0.189 0.000 1.146 50 T CB -0.679 68.278 68.868 0.149 0.000 0.865 50 T HN 0.614 nan 8.240 nan 0.000 0.435 51 G N 1.595 109.732 108.800 -1.104 0.000 2.421 51 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 51 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 51 G C 1.610 175.631 174.900 -1.464 0.000 1.171 51 G CA 0.673 44.533 45.100 -2.067 0.000 0.775 51 G HN 0.431 nan 8.290 nan 0.000 0.543 52 K N -0.217 119.469 120.400 -1.190 0.000 2.097 52 K HA 0.084 4.406 4.320 0.003 0.000 0.205 52 K C 2.422 178.771 176.600 -0.418 0.000 1.050 52 K CA 0.714 56.610 56.287 -0.652 0.000 0.938 52 K CB -0.170 32.048 32.500 -0.469 0.000 0.718 52 K HN 0.338 nan 8.250 nan 0.000 0.442 53 I N 1.004 121.323 120.570 -0.417 0.000 2.202 53 I HA -0.267 3.905 4.170 0.003 0.000 0.242 53 I C 2.638 178.640 176.117 -0.192 0.000 1.091 53 I CA 0.965 62.106 61.300 -0.265 0.000 1.368 53 I CB -0.149 37.707 38.000 -0.239 0.000 1.058 53 I HN 0.220 nan 8.210 nan 0.000 0.410 54 M N 0.258 119.710 119.600 -0.247 0.000 2.080 54 M HA -0.285 4.197 4.480 0.003 0.000 0.260 54 M C 2.488 178.697 176.300 -0.152 0.000 1.068 54 M CA 2.090 57.264 55.300 -0.211 0.000 1.109 54 M CB -0.256 32.047 32.600 -0.496 0.000 1.342 54 M HN 0.348 nan 8.290 nan 0.000 0.405 55 C N 0.304 119.495 119.300 -0.182 0.000 2.440 55 C HA -0.110 4.352 4.460 0.003 0.000 0.278 55 C C 2.645 177.637 174.990 0.002 0.000 1.295 55 C CA 0.901 59.891 59.018 -0.047 0.000 1.738 55 C CB -1.257 26.475 27.740 -0.014 0.000 1.987 55 C HN 0.741 nan 8.230 nan 0.000 0.492 56 L N 0.327 121.516 121.223 -0.056 0.000 2.012 56 L HA -0.226 4.116 4.340 0.003 0.000 0.210 56 L C 2.474 179.338 176.870 -0.009 0.000 1.073 56 L CA 1.927 56.745 54.840 -0.038 0.000 0.748 56 L CB -0.311 41.705 42.059 -0.072 0.000 0.891 56 L HN 0.333 nan 8.230 nan 0.000 0.431 57 M N -1.530 118.068 119.600 -0.003 0.000 2.175 57 M HA -0.207 4.275 4.480 0.003 0.000 0.264 57 M C 2.288 178.621 176.300 0.054 0.000 1.063 57 M CA 1.476 56.790 55.300 0.023 0.000 1.119 57 M CB -0.765 31.857 32.600 0.036 0.000 1.377 57 M HN 0.433 nan 8.290 nan 0.000 0.415 58 H N 0.652 119.709 119.070 -0.022 0.000 2.353 58 H HA -0.107 4.451 4.556 0.003 0.000 0.300 58 H C 1.262 176.587 175.328 -0.005 0.000 1.090 58 H CA 1.426 57.468 56.048 -0.010 0.000 1.327 58 H CB 0.139 29.885 29.762 -0.025 0.000 1.383 58 H HN 0.322 nan 8.280 nan 0.000 0.508 59 N N 0.616 119.308 118.700 -0.014 0.000 2.494 59 N HA -0.067 4.675 4.740 0.003 0.000 0.182 59 N C 0.735 176.204 175.510 -0.068 0.000 1.076 59 N CA 0.479 53.490 53.050 -0.065 0.000 0.908 59 N CB 0.006 38.500 38.487 0.012 0.000 0.967 59 N HN 0.503 nan 8.380 nan 0.000 0.449 60 N N -0.194 118.477 118.700 -0.047 0.000 2.166 60 N HA 0.155 4.897 4.740 0.003 0.000 0.213 60 N C 0.820 176.317 175.510 -0.021 0.000 1.222 60 N CA 0.240 53.272 53.050 -0.029 0.000 0.900 60 N CB 0.933 39.415 38.487 -0.008 0.000 1.055 60 N HN 0.340 nan 8.380 nan 0.000 0.515 61 M N -2.252 117.328 119.600 -0.034 0.000 2.541 61 M HA 0.338 4.819 4.480 0.003 0.000 0.429 61 M C -0.913 175.366 176.300 -0.035 0.000 1.133 61 M CA -0.173 55.116 55.300 -0.019 0.000 0.902 61 M CB 0.435 33.038 32.600 0.004 0.000 1.712 61 M HN -0.278 nan 8.290 nan 0.000 0.577 62 N N 1.522 120.165 118.700 -0.095 0.000 2.741 62 N HA -0.155 4.587 4.740 0.003 0.000 0.250 62 N C -0.424 175.080 175.510 -0.009 0.000 1.115 62 N CA 0.710 53.682 53.050 -0.129 0.000 0.724 62 N CB -1.443 36.997 38.487 -0.078 0.000 1.090 62 N HN 0.598 nan 8.380 nan 0.000 0.558 63 L N 2.496 123.753 121.223 0.056 0.000 2.534 63 L HA 0.223 4.564 4.340 0.003 0.000 0.271 63 L C -1.570 175.470 176.870 0.284 0.000 1.178 63 L CA -0.656 54.274 54.840 0.150 0.000 0.907 63 L CB 0.272 42.426 42.059 0.160 0.000 1.164 63 L HN -0.017 nan 8.230 nan 0.000 0.482 64 P HA 0.013 nan 4.420 nan 0.000 0.268 64 P C -0.417 177.011 177.300 0.214 0.000 1.205 64 P CA -0.085 63.167 63.100 0.253 0.000 0.771 64 P CB 0.536 32.343 31.700 0.178 0.000 0.858 65 L N 3.530 124.760 121.223 0.011 0.000 2.473 65 L HA 0.288 4.630 4.340 0.003 0.000 0.268 65 L C 0.728 177.606 176.870 0.014 0.000 1.215 65 L CA 0.072 54.801 54.840 -0.185 0.000 0.823 65 L CB -0.370 41.502 42.059 -0.311 0.000 1.099 65 L HN 0.434 nan 8.230 nan 0.000 0.483 66 F N 0.064 120.025 119.950 0.018 0.000 2.662 66 F HA 0.715 5.244 4.527 0.003 0.000 0.312 66 F C -2.827 173.009 175.800 0.060 0.000 1.113 66 F CA -2.794 55.224 58.000 0.029 0.000 0.951 66 F CB 0.375 39.386 39.000 0.018 0.000 1.344 66 F HN 0.141 nan 8.300 nan 0.000 0.462 67 P HA 0.439 nan 4.420 nan 0.000 0.275 67 P C -0.923 176.535 177.300 0.262 0.000 1.228 67 P CA 0.038 63.236 63.100 0.164 0.000 0.786 67 P CB 1.845 33.388 31.700 -0.262 0.000 0.927 68 I N 1.291 122.065 120.570 0.340 0.000 2.466 68 I HA 0.515 4.687 4.170 0.003 0.000 0.289 68 I C 0.418 176.862 176.117 0.546 0.000 1.026 68 I CA -0.515 61.021 61.300 0.394 0.000 1.078 68 I CB 2.327 40.509 38.000 0.303 0.000 1.249 68 I HN 0.370 nan 8.210 nan 0.000 0.429 69 G N 4.877 113.898 108.800 0.368 0.000 2.566 69 G HA2 0.523 4.485 3.960 0.003 0.000 0.311 69 G HA3 0.523 4.485 3.960 0.003 0.000 0.311 69 G C -1.054 173.962 174.900 0.194 0.000 1.322 69 G CA -0.691 44.598 45.100 0.314 0.000 0.969 69 G HN 0.463 nan 8.290 nan 0.000 0.490 70 K N 1.394 121.842 120.400 0.080 0.000 2.312 70 K HA 0.337 4.658 4.320 0.003 0.000 0.287 70 K C 0.439 177.016 176.600 -0.038 0.000 1.062 70 K CA -0.208 56.074 56.287 -0.009 0.000 0.934 70 K CB 1.495 33.903 32.500 -0.154 0.000 1.027 70 K HN 0.425 nan 8.250 nan 0.000 0.478 71 S N 1.841 117.515 115.700 -0.043 0.000 2.565 71 S HA 0.229 4.700 4.470 0.003 0.000 0.276 71 S C 0.927 175.493 174.600 -0.057 0.000 1.326 71 S CA -0.465 57.690 58.200 -0.075 0.000 1.045 71 S CB 1.076 64.233 63.200 -0.071 0.000 0.918 71 S HN 0.675 nan 8.310 nan 0.000 0.505 72 A N 3.793 126.554 122.820 -0.098 0.000 2.251 72 A HA 0.553 4.875 4.320 0.003 0.000 0.209 72 A C 1.118 178.696 177.584 -0.010 0.000 1.187 72 A CA 0.389 52.388 52.037 -0.062 0.000 0.823 72 A CB -0.911 18.028 19.000 -0.102 0.000 0.846 72 A HN 1.252 nan 8.150 nan 0.000 0.486 73 A N 0.926 123.756 122.820 0.017 0.000 2.565 73 A HA 0.435 4.757 4.320 0.003 0.000 0.237 73 A C 0.806 178.526 177.584 0.228 0.000 1.053 73 A CA 0.923 53.038 52.037 0.129 0.000 0.755 73 A CB -0.365 18.766 19.000 0.218 0.000 0.980 73 A HN 0.832 nan 8.150 nan 0.000 0.506 74 T N -0.249 114.379 114.554 0.123 0.000 2.885 74 T HA 0.728 5.080 4.350 0.003 0.000 0.285 74 T C -0.001 174.454 174.700 -0.409 0.000 1.019 74 T CA -0.139 61.962 62.100 0.001 0.000 1.010 74 T CB 1.602 70.443 68.868 -0.046 0.000 1.022 74 T HN 1.573 nan 8.240 nan 0.000 0.466 75 A N 1.868 124.227 122.820 -0.767 0.000 2.407 75 A HA 0.535 4.856 4.320 0.003 0.000 0.248 75 A C 1.211 178.295 177.584 -0.833 0.000 1.082 75 A CA -0.621 50.473 52.037 -1.572 0.000 0.785 75 A CB 0.106 18.302 19.000 -1.339 0.000 1.020 75 A HN 0.852 nan 8.150 nan 0.000 0.489 76 V N 1.815 121.241 119.914 -0.813 0.000 2.492 76 V HA 0.026 4.148 4.120 0.003 0.000 0.241 76 V C 0.436 176.243 176.094 -0.478 0.000 1.041 76 V CA 1.158 63.172 62.300 -0.478 0.000 1.057 76 V CB -0.365 31.234 31.823 -0.373 0.000 0.711 76 V HN 0.819 nan 8.190 nan 0.000 0.468 77 N N 0.604 118.942 118.700 -0.603 0.000 2.623 77 N HA 0.348 5.090 4.740 0.003 0.000 0.256 77 N C -2.949 172.402 175.510 -0.265 0.000 1.045 77 N CA -1.209 51.574 53.050 -0.445 0.000 0.863 77 N CB 1.740 39.758 38.487 -0.783 0.000 1.182 77 N HN 0.175 nan 8.380 nan 0.000 0.523 78 P HA 0.009 nan 4.420 nan 0.000 0.265 78 P C -0.034 177.435 177.300 0.283 0.000 1.187 78 P CA 0.355 63.524 63.100 0.115 0.000 0.766 78 P CB 0.330 32.075 31.700 0.075 0.000 0.820 79 F N 3.864 123.997 119.950 0.305 0.000 2.485 79 F HA 0.189 4.717 4.527 0.003 0.000 0.327 79 F C -1.328 174.188 175.800 -0.474 0.000 1.203 79 F CA -1.248 56.606 58.000 -0.243 0.000 1.295 79 F CB -0.385 38.504 39.000 -0.186 0.000 1.191 79 F HN 0.251 nan 8.300 nan 0.000 0.588 80 P HA 0.101 nan 4.420 nan 0.000 0.271 80 P C -0.295 176.704 177.300 -0.501 0.000 1.216 80 P CA -0.142 62.501 63.100 -0.762 0.000 0.771 80 P CB 0.788 31.668 31.700 -1.366 0.000 0.864 81 K N 1.750 122.015 120.400 -0.224 0.000 2.173 81 K HA -0.213 4.109 4.320 0.003 0.000 0.207 81 K C 1.145 177.735 176.600 -0.016 0.000 1.046 81 K CA 1.655 57.897 56.287 -0.075 0.000 0.929 81 K CB -0.368 32.114 32.500 -0.029 0.000 0.720 81 K HN 0.497 nan 8.250 nan 0.000 0.453 82 E N -0.971 119.204 120.200 -0.042 0.000 2.516 82 E HA -0.096 4.256 4.350 0.003 0.000 0.199 82 E C 0.875 177.761 176.600 0.478 0.000 1.069 82 E CA 0.568 57.068 56.400 0.166 0.000 0.876 82 E CB -0.231 29.577 29.700 0.181 0.000 0.843 82 E HN 0.442 nan 8.360 nan 0.000 0.530 83 W N 0.417 121.690 121.300 -0.044 0.000 2.916 83 W HA 0.116 4.778 4.660 0.003 0.000 0.289 83 W C 1.904 178.381 176.519 -0.070 0.000 1.036 83 W CA -0.634 56.660 57.345 -0.085 0.000 1.776 83 W CB -0.268 29.076 29.460 -0.193 0.000 1.176 83 W HN -0.122 nan 8.180 nan 0.000 0.534 84 R N 0.168 120.802 120.500 0.224 0.000 2.338 84 R HA -0.299 4.043 4.340 0.003 0.000 0.272 84 R C 1.720 178.073 176.300 0.089 0.000 1.180 84 R CA 1.914 58.073 56.100 0.099 0.000 1.020 84 R CB -1.258 29.089 30.300 0.077 0.000 0.885 84 R HN 0.308 nan 8.270 nan 0.000 0.488 85 C N 0.096 119.457 119.300 0.102 0.000 2.667 85 C HA -0.065 4.397 4.460 0.003 0.000 0.287 85 C C 2.394 177.437 174.990 0.089 0.000 1.256 85 C CA 0.554 59.626 59.018 0.089 0.000 1.738 85 C CB -1.108 26.683 27.740 0.085 0.000 2.113 85 C HN 0.466 nan 8.230 nan 0.000 0.470 86 L N 1.863 123.138 121.223 0.086 0.000 2.411 86 L HA -0.443 3.899 4.340 0.003 0.000 0.234 86 L C 2.571 179.505 176.870 0.107 0.000 1.140 86 L CA 2.645 57.536 54.840 0.086 0.000 0.850 86 L CB -1.632 40.475 42.059 0.079 0.000 0.970 86 L HN 0.493 nan 8.230 nan 0.000 0.441 87 A N -1.405 121.506 122.820 0.151 0.000 1.978 87 A HA -0.275 4.046 4.320 0.003 0.000 0.220 87 A C 2.339 179.982 177.584 0.097 0.000 1.170 87 A CA 2.267 54.423 52.037 0.197 0.000 0.636 87 A CB -0.555 18.617 19.000 0.287 0.000 0.810 87 A HN 0.505 nan 8.150 nan 0.000 0.448 88 K N -0.353 120.100 120.400 0.088 0.000 2.009 88 K HA -0.178 4.144 4.320 0.003 0.000 0.210 88 K C 1.756 178.380 176.600 0.040 0.000 1.049 88 K CA 1.640 57.967 56.287 0.066 0.000 0.929 88 K CB -0.199 32.341 32.500 0.067 0.000 0.714 88 K HN 0.491 nan 8.250 nan 0.000 0.440 89 N N 0.237 118.960 118.700 0.039 0.000 2.188 89 N HA -0.125 4.617 4.740 0.003 0.000 0.184 89 N C 1.669 177.178 175.510 -0.003 0.000 1.018 89 N CA 1.013 54.076 53.050 0.022 0.000 0.858 89 N CB -0.095 38.408 38.487 0.028 0.000 0.989 89 N HN 0.224 nan 8.380 nan 0.000 0.426 90 M N 0.883 120.476 119.600 -0.013 0.000 2.279 90 M HA -0.122 4.359 4.480 0.003 0.000 0.264 90 M C 1.321 177.558 176.300 -0.105 0.000 1.062 90 M CA 1.008 56.266 55.300 -0.070 0.000 1.099 90 M CB -1.031 31.504 32.600 -0.108 0.000 1.394 90 M HN 0.019 nan 8.290 nan 0.000 0.426 91 D N 0.587 120.943 120.400 -0.074 0.000 2.263 91 D HA -0.141 4.501 4.640 0.003 0.000 0.208 91 D C 0.814 177.088 176.300 -0.043 0.000 0.971 91 D CA 0.993 54.952 54.000 -0.069 0.000 0.867 91 D CB 0.109 40.902 40.800 -0.012 0.000 0.929 91 D HN 0.230 nan 8.370 nan 0.000 0.492 92 D N -0.600 119.782 120.400 -0.029 0.000 2.369 92 D HA 0.066 4.707 4.640 0.003 0.000 0.211 92 D C 0.506 176.790 176.300 -0.028 0.000 1.077 92 D CA -0.202 53.787 54.000 -0.018 0.000 0.842 92 D CB -0.246 40.553 40.800 -0.002 0.000 0.947 92 D HN 0.312 nan 8.370 nan 0.000 0.509 93 M N 2.080 121.652 119.600 -0.046 0.000 2.252 93 M HA 0.136 4.618 4.480 0.003 0.000 0.348 93 M C -1.733 174.538 176.300 -0.049 0.000 1.334 93 M CA -0.786 54.484 55.300 -0.049 0.000 1.071 93 M CB 0.897 33.455 32.600 -0.070 0.000 1.763 93 M HN -0.319 nan 8.290 nan 0.000 0.452 94 P HA -0.222 nan 4.420 nan 0.000 0.216 94 P C 1.370 178.646 177.300 -0.041 0.000 1.153 94 P CA 1.561 64.641 63.100 -0.033 0.000 0.858 94 P CB -0.174 31.511 31.700 -0.025 0.000 0.789 95 I N -0.926 119.614 120.570 -0.050 0.000 2.756 95 I HA -0.103 4.069 4.170 0.003 0.000 0.262 95 I C 2.028 178.102 176.117 -0.072 0.000 1.225 95 I CA 1.048 62.315 61.300 -0.055 0.000 1.472 95 I CB -0.579 37.387 38.000 -0.057 0.000 1.094 95 I HN -0.155 nan 8.210 nan 0.000 0.454 96 L N -0.111 121.059 121.223 -0.088 0.000 2.667 96 L HA 0.206 4.548 4.340 0.003 0.000 0.232 96 L C 0.596 177.416 176.870 -0.084 0.000 1.138 96 L CA 0.116 54.887 54.840 -0.115 0.000 0.921 96 L CB -0.283 41.676 42.059 -0.167 0.000 1.180 96 L HN 0.164 nan 8.230 nan 0.000 0.487 97 N N 0.495 119.164 118.700 -0.052 0.000 2.433 97 N HA 0.307 5.049 4.740 0.003 0.000 0.270 97 N C -0.056 175.445 175.510 -0.015 0.000 1.354 97 N CA -0.055 52.979 53.050 -0.025 0.000 0.889 97 N CB 1.345 39.821 38.487 -0.018 0.000 1.285 97 N HN 0.182 nan 8.380 nan 0.000 0.503 98 I N 1.653 122.211 120.570 -0.020 0.000 2.533 98 I HA 0.080 4.252 4.170 0.003 0.000 0.284 98 I C -1.096 175.021 176.117 -0.001 0.000 1.109 98 I CA -1.500 59.792 61.300 -0.013 0.000 1.412 98 I CB 0.977 38.966 38.000 -0.018 0.000 1.396 98 I HN -0.193 nan 8.210 nan 0.000 0.543 99 P HA -0.271 nan 4.420 nan 0.000 0.217 99 P C 1.296 178.606 177.300 0.016 0.000 1.162 99 P CA 1.569 64.675 63.100 0.010 0.000 0.901 99 P CB 0.035 31.738 31.700 0.005 0.000 0.793 100 E N -1.049 119.158 120.200 0.012 0.000 2.160 100 E HA -0.224 4.128 4.350 0.003 0.000 0.195 100 E C 1.509 178.129 176.600 0.033 0.000 0.991 100 E CA 1.287 57.698 56.400 0.019 0.000 0.810 100 E CB -0.829 28.878 29.700 0.012 0.000 0.742 100 E HN 0.239 nan 8.360 nan 0.000 0.466 101 N N 0.799 119.516 118.700 0.027 0.000 2.290 101 N HA -0.056 4.686 4.740 0.003 0.000 0.179 101 N C 2.021 177.573 175.510 0.071 0.000 1.016 101 N CA 1.189 54.261 53.050 0.037 0.000 0.871 101 N CB -0.161 38.327 38.487 0.001 0.000 0.987 101 N HN 0.091 nan 8.380 nan 0.000 0.431 102 V N 2.020 121.973 119.914 0.065 0.000 2.427 102 V HA -0.161 3.961 4.120 0.003 0.000 0.248 102 V C 2.073 178.233 176.094 0.109 0.000 1.051 102 V CA 1.437 63.805 62.300 0.112 0.000 1.048 102 V CB -0.477 31.390 31.823 0.074 0.000 0.666 102 V HN 0.289 nan 8.190 nan 0.000 0.456 103 E N -0.089 120.148 120.200 0.062 0.000 2.077 103 E HA -0.257 4.095 4.350 0.003 0.000 0.193 103 E C 2.133 178.756 176.600 0.039 0.000 0.989 103 E CA 1.449 57.871 56.400 0.037 0.000 0.800 103 E CB -0.230 29.484 29.700 0.024 0.000 0.746 103 E HN 0.439 nan 8.360 nan 0.000 0.452 104 L N 0.701 121.964 121.223 0.068 0.000 2.056 104 L HA -0.127 4.215 4.340 0.003 0.000 0.207 104 L C 1.967 178.897 176.870 0.101 0.000 1.078 104 L CA 1.703 56.584 54.840 0.069 0.000 0.749 104 L CB -0.627 41.483 42.059 0.086 0.000 0.901 104 L HN 0.334 nan 8.230 nan 0.000 0.433 105 W N 0.434 121.691 121.300 -0.071 0.000 2.358 105 W HA -0.233 4.429 4.660 0.003 0.000 0.303 105 W C 1.737 178.219 176.519 -0.062 0.000 1.208 105 W CA 1.315 58.605 57.345 -0.092 0.000 1.274 105 W CB 0.009 29.407 29.460 -0.105 0.000 1.138 105 W HN 0.247 nan 8.180 nan 0.000 0.515 106 D N 0.393 120.699 120.400 -0.157 0.000 2.218 106 D HA -0.201 4.441 4.640 0.003 0.000 0.204 106 D C 1.954 178.115 176.300 -0.231 0.000 0.976 106 D CA 1.432 55.277 54.000 -0.258 0.000 0.853 106 D CB -0.327 40.410 40.800 -0.104 0.000 0.939 106 D HN 0.281 nan 8.370 nan 0.000 0.481 107 K N 0.858 121.168 120.400 -0.150 0.000 2.116 107 K HA -0.040 4.282 4.320 0.003 0.000 0.203 107 K C 1.948 178.455 176.600 -0.154 0.000 1.052 107 K CA 0.690 56.906 56.287 -0.118 0.000 0.952 107 K CB 0.104 32.568 32.500 -0.060 0.000 0.729 107 K HN 0.254 nan 8.250 nan 0.000 0.446 108 I N -2.409 118.042 120.570 -0.198 0.000 3.956 108 I HA 0.152 4.323 4.170 0.003 0.000 0.333 108 I C 1.628 177.530 176.117 -0.358 0.000 1.302 108 I CA -0.131 61.054 61.300 -0.193 0.000 1.122 108 I CB 0.229 38.180 38.000 -0.081 0.000 1.013 108 I HN -0.088 nan 8.210 nan 0.000 0.405 109 K N 2.886 122.894 120.400 -0.652 0.000 2.009 109 K HA -0.106 4.216 4.320 0.003 0.000 0.210 109 K C 2.193 178.595 176.600 -0.331 0.000 1.049 109 K CA 2.319 58.087 56.287 -0.866 0.000 0.929 109 K CB -0.457 31.484 32.500 -0.931 0.000 0.714 109 K HN 0.395 nan 8.250 nan 0.000 0.440 110 A N 1.420 124.091 122.820 -0.249 0.000 1.917 110 A HA -0.280 4.041 4.320 0.003 0.000 0.219 110 A C 2.049 179.544 177.584 -0.149 0.000 1.182 110 A CA 2.243 54.185 52.037 -0.158 0.000 0.633 110 A CB -0.894 18.024 19.000 -0.138 0.000 0.819 110 A HN 0.742 nan 8.150 nan 0.000 0.448 111 E N -0.851 119.255 120.200 -0.157 0.000 2.152 111 E HA -0.160 4.191 4.350 0.003 0.000 0.192 111 E C 1.466 177.883 176.600 -0.305 0.000 0.983 111 E CA 1.080 57.357 56.400 -0.205 0.000 0.818 111 E CB -0.410 29.204 29.700 -0.143 0.000 0.758 111 E HN 0.543 nan 8.360 nan 0.000 0.467 112 N N 1.140 119.802 118.700 -0.064 0.000 2.331 112 N HA -0.088 4.654 4.740 0.003 0.000 0.180 112 N C 1.240 176.890 175.510 0.234 0.000 1.019 112 N CA 0.896 54.084 53.050 0.230 0.000 0.881 112 N CB 0.067 38.852 38.487 0.495 0.000 0.972 112 N HN 0.402 nan 8.380 nan 0.000 0.435 113 E N 0.590 120.831 120.200 0.069 0.000 2.418 113 E HA -0.036 4.316 4.350 0.003 0.000 0.197 113 E C 1.172 177.673 176.600 -0.165 0.000 1.026 113 E CA 0.513 56.839 56.400 -0.125 0.000 0.862 113 E CB 0.157 29.780 29.700 -0.128 0.000 0.799 113 E HN 0.311 nan 8.360 nan 0.000 0.518 114 K N -0.017 120.246 120.400 -0.228 0.000 2.400 114 K HA 0.024 4.345 4.320 0.003 0.000 0.194 114 K C -0.179 176.317 176.600 -0.174 0.000 1.033 114 K CA 0.182 56.331 56.287 -0.231 0.000 1.021 114 K CB 0.276 32.601 32.500 -0.292 0.000 0.808 114 K HN 0.033 nan 8.250 nan 0.000 0.505 115 Y N 1.581 121.888 120.300 0.012 0.000 2.304 115 Y HA 0.135 4.686 4.550 0.003 0.000 0.327 115 Y C 0.564 176.449 175.900 -0.024 0.000 1.209 115 Y CA -1.004 57.108 58.100 0.020 0.000 1.299 115 Y CB 0.572 39.078 38.460 0.077 0.000 1.249 115 Y HN -0.111 nan 8.280 nan 0.000 0.519 116 E N 1.156 121.439 120.200 0.138 0.000 2.171 116 E HA 0.267 4.619 4.350 0.003 0.000 0.271 116 E C 0.842 177.428 176.600 -0.024 0.000 0.916 116 E CA -0.229 56.174 56.400 0.004 0.000 0.774 116 E CB 1.749 31.414 29.700 -0.059 0.000 1.128 116 E HN 0.891 nan 8.360 nan 0.000 0.403 117 G N 3.769 112.539 108.800 -0.050 0.000 2.476 117 G HA2 -0.329 3.633 3.960 0.003 0.000 0.218 117 G HA3 -0.329 3.633 3.960 0.003 0.000 0.218 117 G C 1.188 176.006 174.900 -0.137 0.000 1.164 117 G CA 0.960 46.023 45.100 -0.062 0.000 0.768 117 G HN 0.595 nan 8.290 nan 0.000 0.560 118 Q N -0.727 118.894 119.800 -0.299 0.000 2.050 118 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 118 Q C 2.623 178.394 176.000 -0.381 0.000 0.980 118 Q CA 1.578 57.090 55.803 -0.485 0.000 0.840 118 Q CB -0.205 27.847 28.738 -1.143 0.000 0.898 118 Q HN 0.500 nan 8.270 nan 0.000 0.424 119 Q N 0.830 120.404 119.800 -0.377 0.000 2.124 119 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 119 Q C 1.846 177.870 176.000 0.039 0.000 0.977 119 Q CA 1.041 56.829 55.803 -0.025 0.000 0.850 119 Q CB -0.259 28.501 28.738 0.036 0.000 0.901 119 Q HN 0.325 nan 8.270 nan 0.000 0.429 120 L N -0.261 120.953 121.223 -0.015 0.000 2.046 120 L HA -0.104 4.238 4.340 0.003 0.000 0.208 120 L C 2.020 178.888 176.870 -0.005 0.000 1.077 120 L CA 1.620 56.437 54.840 -0.039 0.000 0.747 120 L CB -0.849 41.152 42.059 -0.097 0.000 0.896 120 L HN 0.453 nan 8.230 nan 0.000 0.432 121 L N -0.107 121.131 121.223 0.023 0.000 2.017 121 L HA -0.092 4.250 4.340 0.003 0.000 0.208 121 L C 2.505 179.484 176.870 0.181 0.000 1.073 121 L CA 2.131 57.027 54.840 0.094 0.000 0.745 121 L CB -1.176 40.944 42.059 0.103 0.000 0.894 121 L HN 0.277 nan 8.230 nan 0.000 0.432 122 A N -0.636 122.278 122.820 0.157 0.000 1.883 122 A HA -0.230 4.092 4.320 0.003 0.000 0.217 122 A C 2.005 179.617 177.584 0.046 0.000 1.186 122 A CA 1.984 54.096 52.037 0.124 0.000 0.624 122 A CB -0.940 18.101 19.000 0.069 0.000 0.822 122 A HN 0.550 nan 8.150 nan 0.000 0.444 123 D N 0.033 120.445 120.400 0.019 0.000 2.097 123 D HA -0.106 4.536 4.640 0.003 0.000 0.195 123 D C 1.976 178.279 176.300 0.006 0.000 0.989 123 D CA 1.033 55.031 54.000 -0.004 0.000 0.827 123 D CB -0.434 40.375 40.800 0.015 0.000 0.966 123 D HN 0.436 nan 8.370 nan 0.000 0.456 124 L N 0.322 121.553 121.223 0.014 0.000 2.042 124 L HA -0.157 4.184 4.340 0.003 0.000 0.210 124 L C 2.534 179.410 176.870 0.010 0.000 1.076 124 L CA 0.685 55.528 54.840 0.004 0.000 0.749 124 L CB -0.313 41.744 42.059 -0.003 0.000 0.893 124 L HN -0.042 nan 8.230 nan 0.000 0.432 125 V N -0.458 119.482 119.914 0.045 0.000 2.307 125 V HA -0.285 3.837 4.120 0.003 0.000 0.245 125 V C 2.347 178.417 176.094 -0.039 0.000 1.045 125 V CA 1.875 64.169 62.300 -0.009 0.000 1.024 125 V CB -0.309 31.501 31.823 -0.021 0.000 0.651 125 V HN 0.397 nan 8.190 nan 0.000 0.449 126 M N 0.070 119.666 119.600 -0.007 0.000 2.394 126 M HA -0.037 4.445 4.480 0.003 0.000 0.264 126 M C 1.496 177.780 176.300 -0.027 0.000 1.073 126 M CA 1.095 56.374 55.300 -0.034 0.000 1.111 126 M CB -0.276 32.283 32.600 -0.068 0.000 1.401 126 M HN 0.348 nan 8.290 nan 0.000 0.448 127 N N -0.228 118.461 118.700 -0.017 0.000 2.299 127 N HA 0.045 4.786 4.740 0.003 0.000 0.187 127 N C 0.501 176.008 175.510 -0.006 0.000 1.099 127 N CA 0.153 53.199 53.050 -0.006 0.000 0.867 127 N CB 0.232 38.722 38.487 0.004 0.000 0.974 127 N HN 0.110 nan 8.380 nan 0.000 0.477 128 S N 0.564 116.256 115.700 -0.014 0.000 2.572 128 S HA -0.017 4.455 4.470 0.003 0.000 0.279 128 S C 1.464 176.055 174.600 -0.014 0.000 1.341 128 S CA -0.148 58.043 58.200 -0.014 0.000 1.043 128 S CB 1.484 64.670 63.200 -0.023 0.000 0.887 128 S HN 0.236 nan 8.310 nan 0.000 0.516 129 E N 2.658 122.853 120.200 -0.009 0.000 2.046 129 E HA -0.003 4.349 4.350 0.003 0.000 0.190 129 E C 0.434 177.025 176.600 -0.014 0.000 0.982 129 E CA 1.129 57.524 56.400 -0.008 0.000 0.800 129 E CB -0.215 29.483 29.700 -0.002 0.000 0.756 129 E HN 0.810 nan 8.360 nan 0.000 0.449 130 E N 0.450 120.640 120.200 -0.016 0.000 2.254 130 E HA 0.380 4.731 4.350 0.003 0.000 0.261 130 E C -0.094 176.487 176.600 -0.032 0.000 1.051 130 E CA -0.516 55.872 56.400 -0.021 0.000 0.902 130 E CB 0.929 30.619 29.700 -0.017 0.000 1.168 130 E HN 0.229 nan 8.360 nan 0.000 0.423 131 K N 0.096 120.473 120.400 -0.037 0.000 2.286 131 K HA 0.251 4.573 4.320 0.003 0.000 0.256 131 K C -0.333 176.237 176.600 -0.051 0.000 0.999 131 K CA -0.176 56.079 56.287 -0.054 0.000 0.908 131 K CB 0.516 32.985 32.500 -0.052 0.000 0.981 131 K HN 0.125 nan 8.250 nan 0.000 0.500 132 V N 1.425 121.297 119.914 -0.069 0.000 2.540 132 V HA 0.170 4.292 4.120 0.003 0.000 0.302 132 V C -0.310 175.756 176.094 -0.048 0.000 1.035 132 V CA -0.851 61.416 62.300 -0.056 0.000 0.873 132 V CB 2.025 33.812 31.823 -0.060 0.000 0.992 132 V HN 0.754 nan 8.190 nan 0.000 0.428 133 T N 5.969 120.510 114.554 -0.021 0.000 2.806 133 T HA 0.611 4.963 4.350 0.003 0.000 0.290 133 T C -0.159 174.550 174.700 0.014 0.000 0.966 133 T CA -0.001 62.102 62.100 0.005 0.000 1.060 133 T CB 0.538 69.421 68.868 0.026 0.000 0.927 133 T HN 0.392 nan 8.240 nan 0.000 0.485 134 I N 2.388 122.978 120.570 0.033 0.000 2.339 134 I HA 0.313 4.485 4.170 0.003 0.000 0.290 134 I C 0.186 176.342 176.117 0.065 0.000 0.994 134 I CA -0.668 60.662 61.300 0.051 0.000 1.191 134 I CB 1.168 39.216 38.000 0.081 0.000 1.343 134 I HN 0.587 nan 8.210 nan 0.000 0.458 135 C N 8.130 127.463 119.300 0.056 0.000 2.239 135 C HA 0.561 5.022 4.460 0.003 0.000 0.325 135 C C 0.130 175.159 174.990 0.064 0.000 1.231 135 C CA -0.298 58.759 59.018 0.065 0.000 1.652 135 C CB -0.318 27.450 27.740 0.047 0.000 2.284 135 C HN 0.560 nan 8.230 nan 0.000 0.499 136 V N 7.108 127.066 119.914 0.074 0.000 2.350 136 V HA 0.390 4.511 4.120 0.003 0.000 0.276 136 V C 1.131 177.268 176.094 0.071 0.000 1.028 136 V CA 0.078 62.419 62.300 0.067 0.000 0.860 136 V CB 1.288 33.150 31.823 0.064 0.000 0.990 136 V HN 0.947 nan 8.190 nan 0.000 0.453 137 T N 0.352 114.941 114.554 0.058 0.000 3.040 137 T HA 0.413 4.765 4.350 0.003 0.000 0.266 137 T C 0.671 175.383 174.700 0.020 0.000 1.005 137 T CA 0.380 62.509 62.100 0.049 0.000 0.906 137 T CB 0.601 69.489 68.868 0.033 0.000 1.082 137 T HN 0.752 nan 8.240 nan 0.000 0.531 138 G N 1.483 110.289 108.800 0.010 0.000 3.209 138 G HA2 0.713 4.675 3.960 0.003 0.000 0.236 138 G HA3 0.713 4.675 3.960 0.003 0.000 0.236 138 G C -3.068 171.842 174.900 0.017 0.000 1.329 138 G CA -1.985 43.094 45.100 -0.035 0.000 1.015 138 G HN 0.032 nan 8.290 nan 0.000 0.571 139 P HA 0.208 nan 4.420 nan 0.000 0.271 139 P C 0.396 177.759 177.300 0.106 0.000 1.233 139 P CA -0.182 62.980 63.100 0.103 0.000 0.789 139 P CB 0.745 32.529 31.700 0.141 0.000 0.951 140 L N 0.543 121.852 121.223 0.143 0.000 2.645 140 L HA 0.018 4.359 4.340 0.003 0.000 0.234 140 L C 1.706 178.647 176.870 0.118 0.000 1.165 140 L CA 0.444 55.339 54.840 0.092 0.000 0.944 140 L CB -0.613 41.463 42.059 0.028 0.000 1.149 140 L HN 0.345 nan 8.230 nan 0.000 0.446 141 S N 0.315 116.124 115.700 0.181 0.000 2.383 141 S HA -0.156 4.316 4.470 0.003 0.000 0.229 141 S C 1.688 176.387 174.600 0.166 0.000 1.030 141 S CA 1.407 59.729 58.200 0.203 0.000 1.002 141 S CB -0.180 63.207 63.200 0.312 0.000 0.829 141 S HN 0.583 nan 8.310 nan 0.000 0.467 142 N N 1.065 119.835 118.700 0.117 0.000 2.250 142 N HA 0.014 4.756 4.740 0.003 0.000 0.181 142 N C 1.773 177.357 175.510 0.123 0.000 1.017 142 N CA 0.865 53.972 53.050 0.095 0.000 0.866 142 N CB -0.504 37.999 38.487 0.028 0.000 0.985 142 N HN 0.243 nan 8.380 nan 0.000 0.429 143 V N 1.952 121.928 119.914 0.103 0.000 2.427 143 V HA -0.131 3.991 4.120 0.003 0.000 0.248 143 V C 2.547 178.678 176.094 0.061 0.000 1.051 143 V CA 1.642 64.005 62.300 0.105 0.000 1.048 143 V CB -0.927 30.971 31.823 0.126 0.000 0.666 143 V HN 0.254 nan 8.190 nan 0.000 0.456 144 A N -0.803 122.067 122.820 0.082 0.000 1.902 144 A HA -0.286 4.035 4.320 0.003 0.000 0.217 144 A C 1.966 179.592 177.584 0.070 0.000 1.181 144 A CA 1.963 54.040 52.037 0.066 0.000 0.623 144 A CB -0.920 18.129 19.000 0.081 0.000 0.818 144 A HN 0.734 nan 8.150 nan 0.000 0.443 145 W N 0.200 121.460 121.300 -0.067 0.000 2.355 145 W HA -0.247 4.415 4.660 0.003 0.000 0.309 145 W C 2.297 178.730 176.519 -0.143 0.000 1.206 145 W CA 2.013 59.311 57.345 -0.078 0.000 1.284 145 W CB -0.565 28.866 29.460 -0.048 0.000 1.145 145 W HN 0.364 nan 8.180 nan 0.000 0.502 146 C N 0.292 119.612 119.300 0.032 0.000 2.429 146 C HA -0.218 4.244 4.460 0.003 0.000 0.277 146 C C 2.628 177.335 174.990 -0.472 0.000 1.262 146 C CA 0.931 59.683 59.018 -0.443 0.000 1.733 146 C CB -1.549 25.346 27.740 -1.409 0.000 2.010 146 C HN 0.347 nan 8.230 nan 0.000 0.483 147 I N 1.287 121.698 120.570 -0.265 0.000 2.179 147 I HA -0.139 4.032 4.170 0.003 0.000 0.242 147 I C 2.162 178.210 176.117 -0.115 0.000 1.088 147 I CA 1.791 63.063 61.300 -0.048 0.000 1.357 147 I CB -1.587 36.431 38.000 0.031 0.000 1.051 147 I HN 0.326 nan 8.210 nan 0.000 0.409 148 D N 1.103 121.389 120.400 -0.189 0.000 2.117 148 D HA -0.165 4.476 4.640 0.003 0.000 0.197 148 D C 2.154 178.238 176.300 -0.359 0.000 0.987 148 D CA 1.316 55.176 54.000 -0.232 0.000 0.829 148 D CB 0.014 40.675 40.800 -0.232 0.000 0.961 148 D HN 0.173 nan 8.370 nan 0.000 0.460 149 K N -0.795 119.248 120.400 -0.596 0.000 2.211 149 K HA 0.048 4.370 4.320 0.003 0.000 0.201 149 K C 1.357 177.509 176.600 -0.746 0.000 1.052 149 K CA 0.618 56.420 56.287 -0.808 0.000 0.973 149 K CB -0.093 31.559 32.500 -1.414 0.000 0.766 149 K HN 0.276 nan 8.250 nan 0.000 0.466 150 Y N -0.973 119.156 120.300 -0.284 0.000 2.426 150 Y HA 0.269 4.821 4.550 0.003 0.000 0.249 150 Y C 1.387 177.281 175.900 -0.009 0.000 1.103 150 Y CA -0.031 58.005 58.100 -0.106 0.000 1.256 150 Y CB 0.500 38.944 38.460 -0.025 0.000 1.208 150 Y HN 0.120 nan 8.280 nan 0.000 0.519 151 G N 1.668 110.525 108.800 0.095 0.000 2.627 151 G HA2 -0.543 3.419 3.960 0.003 0.000 0.312 151 G HA3 -0.543 3.419 3.960 0.003 0.000 0.312 151 G C 1.071 176.071 174.900 0.167 0.000 1.299 151 G CA 1.137 46.297 45.100 0.100 0.000 0.989 151 G HN 0.404 nan 8.290 nan 0.000 0.547 152 E N 0.319 120.580 120.200 0.101 0.000 2.209 152 E HA -0.090 4.262 4.350 0.003 0.000 0.196 152 E C 2.530 179.185 176.600 0.091 0.000 0.993 152 E CA 2.419 58.867 56.400 0.081 0.000 0.819 152 E CB -0.284 29.443 29.700 0.045 0.000 0.745 152 E HN 0.407 nan 8.360 nan 0.000 0.477 153 K N -0.767 119.710 120.400 0.127 0.000 2.283 153 K HA -0.035 4.287 4.320 0.003 0.000 0.202 153 K C 1.764 178.449 176.600 0.141 0.000 1.048 153 K CA 1.145 57.506 56.287 0.123 0.000 0.948 153 K CB -0.718 31.875 32.500 0.156 0.000 0.742 153 K HN 0.484 nan 8.250 nan 0.000 0.458 154 F N 1.505 121.483 119.950 0.045 0.000 2.243 154 F HA -0.062 4.467 4.527 0.003 0.000 0.287 154 F C 2.508 178.317 175.800 0.015 0.000 1.067 154 F CA 1.700 59.709 58.000 0.015 0.000 1.304 154 F CB -0.718 38.320 39.000 0.063 0.000 1.087 154 F HN 0.186 nan 8.300 nan 0.000 0.513 155 T N -1.290 113.251 114.554 -0.021 0.000 2.803 155 T HA -0.189 4.163 4.350 0.003 0.000 0.269 155 T C 2.128 176.731 174.700 -0.162 0.000 1.052 155 T CA 1.454 63.462 62.100 -0.153 0.000 1.136 155 T CB -1.298 67.594 68.868 0.040 0.000 0.864 155 T HN 0.405 nan 8.240 nan 0.000 0.467 156 S N 1.273 116.919 115.700 -0.090 0.000 2.474 156 S HA 0.028 4.500 4.470 0.003 0.000 0.235 156 S C 1.806 176.343 174.600 -0.105 0.000 0.997 156 S CA 0.260 58.418 58.200 -0.070 0.000 0.949 156 S CB -0.303 62.880 63.200 -0.029 0.000 0.766 156 S HN 0.370 nan 8.310 nan 0.000 0.517 157 K N 1.066 121.360 120.400 -0.176 0.000 2.374 157 K HA 0.331 4.653 4.320 0.003 0.000 0.196 157 K C -0.127 176.342 176.600 -0.219 0.000 1.023 157 K CA 0.028 56.209 56.287 -0.177 0.000 1.103 157 K CB 0.378 32.772 32.500 -0.176 0.000 0.848 157 K HN 0.309 nan 8.250 nan 0.000 0.528 158 V N 2.156 121.903 119.914 -0.279 0.000 2.461 158 V HA 0.035 4.157 4.120 0.003 0.000 0.275 158 V C 1.599 177.624 176.094 -0.114 0.000 1.047 158 V CA -0.112 62.046 62.300 -0.236 0.000 0.955 158 V CB 1.546 33.188 31.823 -0.302 0.000 0.988 158 V HN 0.145 nan 8.190 nan 0.000 0.471 159 E N 4.199 124.355 120.200 -0.073 0.000 2.028 159 E HA -0.091 4.261 4.350 0.003 0.000 0.191 159 E C 0.626 177.222 176.600 -0.007 0.000 0.988 159 E CA 1.663 58.043 56.400 -0.033 0.000 0.799 159 E CB 0.288 29.976 29.700 -0.019 0.000 0.755 159 E HN 0.910 nan 8.360 nan 0.000 0.447 160 E N -2.593 117.612 120.200 0.009 0.000 2.392 160 E HA 0.299 4.651 4.350 0.003 0.000 0.281 160 E C -1.499 175.137 176.600 0.060 0.000 1.088 160 E CA -0.817 55.613 56.400 0.050 0.000 0.850 160 E CB 0.374 30.127 29.700 0.089 0.000 1.267 160 E HN 0.023 nan 8.360 nan 0.000 0.438 161 C N 1.749 121.096 119.300 0.078 0.000 2.303 161 C HA 0.596 5.058 4.460 0.003 0.000 0.326 161 C C -0.282 174.777 174.990 0.116 0.000 1.285 161 C CA -0.408 58.658 59.018 0.080 0.000 1.675 161 C CB 0.569 28.341 27.740 0.053 0.000 2.289 161 C HN 0.451 nan 8.230 nan 0.000 0.512 162 V N 6.000 125.994 119.914 0.133 0.000 2.334 162 V HA 0.471 4.593 4.120 0.003 0.000 0.281 162 V C -0.134 176.057 176.094 0.162 0.000 1.016 162 V CA -0.107 62.299 62.300 0.177 0.000 0.832 162 V CB 0.955 32.912 31.823 0.224 0.000 0.999 162 V HN 0.715 nan 8.190 nan 0.000 0.439 163 I N 5.363 126.049 120.570 0.194 0.000 2.433 163 I HA 0.464 4.636 4.170 0.003 0.000 0.292 163 I C -0.115 176.148 176.117 0.243 0.000 1.001 163 I CA -0.508 60.901 61.300 0.181 0.000 1.119 163 I CB 1.868 39.961 38.000 0.155 0.000 1.289 163 I HN 0.441 nan 8.210 nan 0.000 0.438 164 M N 5.837 125.554 119.600 0.194 0.000 2.063 164 M HA 0.657 5.139 4.480 0.003 0.000 0.348 164 M C -0.345 176.066 176.300 0.185 0.000 1.180 164 M CA -0.018 55.408 55.300 0.210 0.000 1.059 164 M CB 0.014 32.709 32.600 0.158 0.000 1.544 164 M HN 0.823 nan 8.290 nan 0.000 0.447 165 G N 2.377 111.297 108.800 0.199 0.000 2.361 165 G HA2 0.524 4.486 3.960 0.003 0.000 0.299 165 G HA3 0.524 4.486 3.960 0.003 0.000 0.299 165 G C -0.674 174.312 174.900 0.143 0.000 1.544 165 G CA 0.299 45.504 45.100 0.176 0.000 0.860 165 G HN 1.253 nan 8.290 nan 0.000 0.610 166 G N -1.022 107.826 108.800 0.080 0.000 2.757 166 G HA2 0.550 4.512 3.960 0.003 0.000 0.638 166 G HA3 0.550 4.512 3.960 0.003 0.000 0.638 166 G C -0.069 174.813 174.900 -0.029 0.000 1.344 166 G CA 0.688 45.786 45.100 -0.003 0.000 0.855 166 G HN 2.742 nan 8.290 nan 0.000 0.537 167 A N -1.265 121.514 122.820 -0.069 0.000 2.500 167 A HA 0.792 5.114 4.320 0.003 0.000 0.288 167 A C 0.429 177.962 177.584 -0.085 0.000 1.045 167 A CA 0.574 52.573 52.037 -0.062 0.000 0.830 167 A CB 1.276 20.242 19.000 -0.057 0.000 1.337 167 A HN 1.892 nan 8.150 nan 0.000 0.400 168 V N 1.143 121.006 119.914 -0.086 0.000 2.484 168 V HA 0.102 4.223 4.120 0.003 0.000 0.236 168 V C 0.967 177.016 176.094 -0.076 0.000 1.062 168 V CA 1.454 63.695 62.300 -0.099 0.000 1.081 168 V CB -0.112 31.644 31.823 -0.112 0.000 0.751 168 V HN 0.764 nan 8.190 nan 0.000 0.484 169 D N 0.356 120.719 120.400 -0.061 0.000 2.462 169 D HA 0.281 4.922 4.640 0.003 0.000 0.221 169 D C 0.023 176.304 176.300 -0.031 0.000 1.173 169 D CA 0.488 54.461 54.000 -0.046 0.000 0.831 169 D CB 1.180 41.953 40.800 -0.044 0.000 1.001 169 D HN 0.429 nan 8.370 nan 0.000 0.499 170 V N -2.112 117.785 119.914 -0.029 0.000 3.141 170 V HA 0.685 4.807 4.120 0.003 0.000 0.312 170 V C -0.223 175.869 176.094 -0.004 0.000 1.157 170 V CA -1.387 60.906 62.300 -0.011 0.000 1.041 170 V CB 1.833 33.650 31.823 -0.010 0.000 1.071 170 V HN -0.268 nan 8.190 nan 0.000 0.441 171 R N 1.353 121.869 120.500 0.026 0.000 2.774 171 R HA 0.623 4.965 4.340 0.003 0.000 0.269 171 R C 0.777 177.098 176.300 0.035 0.000 1.068 171 R CA 0.582 56.715 56.100 0.054 0.000 1.180 171 R CB -0.142 30.233 30.300 0.125 0.000 1.077 171 R HN 1.158 nan 8.270 nan 0.000 0.513 172 G N -0.053 108.745 108.800 -0.003 0.000 2.630 172 G HA2 0.150 4.112 3.960 0.003 0.000 0.223 172 G HA3 0.150 4.112 3.960 0.003 0.000 0.223 172 G C -0.145 174.627 174.900 -0.213 0.000 1.434 172 G CA -0.314 44.718 45.100 -0.113 0.000 1.057 172 G HN 0.762 nan 8.290 nan 0.000 0.570 173 N N -2.084 116.341 118.700 -0.459 0.000 2.232 173 N HA 0.083 4.825 4.740 0.003 0.000 0.240 173 N C -0.698 174.219 175.510 -0.989 0.000 1.307 173 N CA -0.225 52.377 53.050 -0.747 0.000 0.859 173 N CB 0.752 39.171 38.487 -0.113 0.000 1.260 173 N HN 0.173 nan 8.380 nan 0.000 0.501 174 V N 1.985 121.272 119.914 -1.045 0.000 2.304 174 V HA 0.393 4.515 4.120 0.003 0.000 0.262 174 V C -0.855 174.849 176.094 -0.650 0.000 1.061 174 V CA -0.349 61.337 62.300 -1.024 0.000 0.872 174 V CB -0.720 30.190 31.823 -1.522 0.000 1.077 174 V HN 0.133 nan 8.190 nan 0.000 0.480 175 F N 6.150 126.074 119.950 -0.043 0.000 2.311 175 F HA 0.623 5.152 4.527 0.003 0.000 0.371 175 F C 0.034 175.845 175.800 0.018 0.000 1.083 175 F CA -0.555 57.441 58.000 -0.006 0.000 1.113 175 F CB 0.803 39.848 39.000 0.075 0.000 1.349 175 F HN 0.228 nan 8.300 nan 0.000 0.470 176 L N 3.291 124.579 121.223 0.108 0.000 2.309 176 L HA 0.481 4.823 4.340 0.003 0.000 0.261 176 L C -1.705 175.200 176.870 0.058 0.000 1.021 176 L CA -2.064 52.821 54.840 0.075 0.000 0.823 176 L CB 2.067 44.133 42.059 0.012 0.000 1.366 176 L HN 0.143 nan 8.230 nan 0.000 0.423 177 P HA -0.146 nan 4.420 nan 0.000 0.218 177 P C 1.102 178.417 177.300 0.025 0.000 1.148 177 P CA 1.089 64.212 63.100 0.039 0.000 0.822 177 P CB 0.199 31.921 31.700 0.037 0.000 0.784 178 S N -2.645 113.068 115.700 0.022 0.000 2.556 178 S HA 0.102 4.574 4.470 0.003 0.000 0.216 178 S C 0.786 175.385 174.600 -0.001 0.000 0.970 178 S CA -0.007 58.202 58.200 0.014 0.000 0.912 178 S CB -1.099 62.116 63.200 0.025 0.000 0.790 178 S HN 0.223 nan 8.310 nan 0.000 0.504 179 T N -0.463 114.078 114.554 -0.022 0.000 2.940 179 T HA 0.535 4.887 4.350 0.003 0.000 0.288 179 T C -0.108 174.582 174.700 -0.017 0.000 1.045 179 T CA -0.269 61.796 62.100 -0.057 0.000 1.018 179 T CB 1.682 70.436 68.868 -0.189 0.000 1.151 179 T HN 0.114 nan 8.240 nan 0.000 0.529 180 D N -1.424 118.962 120.400 -0.023 0.000 2.363 180 D HA 0.225 4.867 4.640 0.003 0.000 0.214 180 D C 1.523 177.859 176.300 0.060 0.000 1.093 180 D CA 0.255 54.263 54.000 0.012 0.000 0.837 180 D CB -0.581 40.217 40.800 -0.003 0.000 0.948 180 D HN 1.233 nan 8.370 nan 0.000 0.507 181 G N 0.631 109.476 108.800 0.075 0.000 2.148 181 G HA2 -0.344 3.617 3.960 0.003 0.000 0.254 181 G HA3 -0.344 3.617 3.960 0.003 0.000 0.254 181 G C 1.027 175.961 174.900 0.056 0.000 0.981 181 G CA 0.975 46.199 45.100 0.206 0.000 0.670 181 G HN 0.614 nan 8.290 nan 0.000 0.528 182 T N -2.833 111.698 114.554 -0.039 0.000 3.081 182 T HA 0.669 5.021 4.350 0.003 0.000 0.250 182 T C 1.148 175.777 174.700 -0.118 0.000 1.100 182 T CA 1.365 63.432 62.100 -0.056 0.000 1.038 182 T CB 0.602 69.443 68.868 -0.044 0.000 0.962 182 T HN 1.594 nan 8.240 nan 0.000 0.516 183 A N 1.054 123.751 122.820 -0.205 0.000 2.295 183 A HA 0.659 4.981 4.320 0.003 0.000 0.318 183 A C 0.022 177.412 177.584 -0.323 0.000 1.134 183 A CA -0.765 51.132 52.037 -0.233 0.000 0.827 183 A CB 0.943 19.798 19.000 -0.241 0.000 1.136 183 A HN 0.302 nan 8.150 nan 0.000 0.493 184 E N 0.925 120.995 120.200 -0.217 0.000 2.202 184 E HA 0.169 4.520 4.350 0.003 0.000 0.272 184 E C -0.070 176.433 176.600 -0.161 0.000 0.951 184 E CA -0.663 55.626 56.400 -0.185 0.000 0.813 184 E CB 0.834 30.495 29.700 -0.065 0.000 1.151 184 E HN 0.730 nan 8.360 nan 0.000 0.398 185 W N 3.010 124.277 121.300 -0.054 0.000 2.318 185 W HA -0.209 4.453 4.660 0.003 0.000 0.313 185 W C 1.817 178.350 176.519 0.022 0.000 1.221 185 W CA 1.134 58.472 57.345 -0.012 0.000 1.266 185 W CB -0.091 29.446 29.460 0.129 0.000 1.150 185 W HN 0.564 nan 8.180 nan 0.000 0.496 186 N N -0.175 118.728 118.700 0.338 0.000 2.166 186 N HA -0.158 4.584 4.740 0.003 0.000 0.186 186 N C 1.488 177.151 175.510 0.255 0.000 1.019 186 N CA 1.503 54.739 53.050 0.310 0.000 0.856 186 N CB -0.580 38.041 38.487 0.223 0.000 0.993 186 N HN 0.058 nan 8.380 nan 0.000 0.426 187 I N -0.373 120.315 120.570 0.197 0.000 2.333 187 I HA -0.181 3.991 4.170 0.003 0.000 0.246 187 I C 2.009 178.213 176.117 0.144 0.000 1.106 187 I CA 0.667 62.076 61.300 0.183 0.000 1.411 187 I CB -1.389 36.700 38.000 0.149 0.000 1.082 187 I HN 0.089 nan 8.210 nan 0.000 0.420 188 Y N 0.292 120.550 120.300 -0.071 0.000 2.315 188 Y HA -0.287 4.265 4.550 0.003 0.000 0.288 188 Y C 2.544 178.402 175.900 -0.071 0.000 1.154 188 Y CA 1.328 59.318 58.100 -0.185 0.000 1.229 188 Y CB -0.491 37.661 38.460 -0.513 0.000 0.980 188 Y HN 0.190 nan 8.280 nan 0.000 0.540 189 W N 1.146 122.349 121.300 -0.161 0.000 2.374 189 W HA -0.124 4.538 4.660 0.003 0.000 0.288 189 W C 0.171 176.602 176.519 -0.148 0.000 1.218 189 W CA 2.042 59.282 57.345 -0.176 0.000 1.245 189 W CB 0.167 29.577 29.460 -0.083 0.000 1.126 189 W HN 0.089 nan 8.180 nan 0.000 0.545 190 D N -2.593 117.884 120.400 0.129 0.000 2.584 190 D HA 0.146 4.787 4.640 0.003 0.000 0.238 190 D C -2.136 174.192 176.300 0.046 0.000 1.302 190 D CA -1.535 52.479 54.000 0.024 0.000 0.884 190 D CB 0.825 41.740 40.800 0.192 0.000 1.456 190 D HN -0.190 nan 8.370 nan 0.000 0.528 191 P HA -0.076 nan 4.420 nan 0.000 0.215 191 P C 1.287 178.613 177.300 0.043 0.000 1.157 191 P CA 1.570 64.676 63.100 0.011 0.000 0.868 191 P CB 0.348 32.020 31.700 -0.047 0.000 0.788 192 A N -0.711 122.115 122.820 0.011 0.000 1.908 192 A HA -0.194 4.128 4.320 0.003 0.000 0.218 192 A C 2.377 179.993 177.584 0.054 0.000 1.181 192 A CA 2.249 54.302 52.037 0.026 0.000 0.627 192 A CB -1.607 17.393 19.000 0.000 0.000 0.818 192 A HN 0.116 nan 8.150 nan 0.000 0.445 193 S N -0.382 115.357 115.700 0.065 0.000 2.368 193 S HA -0.014 4.458 4.470 0.003 0.000 0.225 193 S C 2.303 176.952 174.600 0.082 0.000 1.030 193 S CA 1.119 59.369 58.200 0.082 0.000 0.999 193 S CB -0.425 62.845 63.200 0.117 0.000 0.844 193 S HN 0.799 nan 8.310 nan 0.000 0.459 194 A N 1.664 124.555 122.820 0.118 0.000 1.902 194 A HA -0.147 4.174 4.320 0.003 0.000 0.217 194 A C 1.999 179.722 177.584 0.232 0.000 1.181 194 A CA 1.913 54.049 52.037 0.165 0.000 0.623 194 A CB -0.529 18.642 19.000 0.285 0.000 0.818 194 A HN 0.496 nan 8.150 nan 0.000 0.443 195 K N -0.826 119.694 120.400 0.200 0.000 2.057 195 K HA -0.144 4.178 4.320 0.003 0.000 0.207 195 K C 1.994 178.689 176.600 0.158 0.000 1.049 195 K CA 1.940 58.350 56.287 0.206 0.000 0.931 195 K CB -0.408 32.170 32.500 0.131 0.000 0.714 195 K HN 0.409 nan 8.250 nan 0.000 0.440 196 T N 0.589 115.197 114.554 0.090 0.000 2.684 196 T HA -0.128 4.224 4.350 0.003 0.000 0.267 196 T C 1.830 176.546 174.700 0.026 0.000 1.036 196 T CA 1.552 63.682 62.100 0.049 0.000 1.148 196 T CB -0.164 68.722 68.868 0.030 0.000 0.863 196 T HN 0.023 nan 8.240 nan 0.000 0.436 197 V N 0.498 120.401 119.914 -0.019 0.000 2.307 197 V HA -0.090 4.032 4.120 0.003 0.000 0.245 197 V C 2.036 178.045 176.094 -0.142 0.000 1.045 197 V CA 1.619 63.844 62.300 -0.124 0.000 1.024 197 V CB -0.723 30.933 31.823 -0.278 0.000 0.651 197 V HN 0.475 nan 8.190 nan 0.000 0.449 198 F N 0.840 120.832 119.950 0.071 0.000 2.502 198 F HA 0.055 4.583 4.527 0.003 0.000 0.298 198 F C 2.168 177.993 175.800 0.041 0.000 1.111 198 F CA 1.022 59.068 58.000 0.077 0.000 1.445 198 F CB -0.313 38.753 39.000 0.111 0.000 1.081 198 F HN 0.265 nan 8.300 nan 0.000 0.558 199 G N -1.676 107.210 108.800 0.143 0.000 3.126 199 G HA2 -0.038 3.923 3.960 0.003 0.000 0.224 199 G HA3 -0.038 3.923 3.960 0.003 0.000 0.224 199 G C -0.101 174.692 174.900 -0.178 0.000 1.142 199 G CA -0.129 44.894 45.100 -0.128 0.000 0.759 199 G HN 0.262 nan 8.290 nan 0.000 0.550 200 C N 3.382 122.641 119.300 -0.068 0.000 2.629 200 C HA 0.433 4.894 4.460 0.003 0.000 0.410 200 C C -1.370 173.581 174.990 -0.066 0.000 1.339 200 C CA -1.986 57.002 59.018 -0.050 0.000 1.810 200 C CB 0.672 28.411 27.740 -0.001 0.000 2.549 200 C HN 0.295 nan 8.230 nan 0.000 0.589 201 P HA 0.298 nan 4.420 nan 0.000 0.276 201 P C 0.467 177.758 177.300 -0.013 0.000 1.244 201 P CA 0.935 64.003 63.100 -0.055 0.000 0.801 201 P CB 0.751 32.418 31.700 -0.054 0.000 1.006 202 G N -0.183 108.616 108.800 -0.001 0.000 2.179 202 G HA2 -0.224 3.738 3.960 0.003 0.000 0.257 202 G HA3 -0.224 3.738 3.960 0.003 0.000 0.257 202 G C -0.430 174.480 174.900 0.017 0.000 1.010 202 G CA 0.357 45.464 45.100 0.012 0.000 0.736 202 G HN 0.634 nan 8.290 nan 0.000 0.513 203 L N -0.193 121.047 121.223 0.027 0.000 2.381 203 L HA 0.742 5.084 4.340 0.003 0.000 0.274 203 L C 0.236 177.149 176.870 0.072 0.000 0.988 203 L CA -1.329 53.532 54.840 0.034 0.000 0.824 203 L CB 1.553 43.633 42.059 0.034 0.000 1.263 203 L HN 0.238 nan 8.230 nan 0.000 0.410 204 R N 4.472 125.024 120.500 0.086 0.000 2.308 204 R HA 0.582 4.924 4.340 0.003 0.000 0.305 204 R C -0.890 175.509 176.300 0.165 0.000 1.053 204 R CA -0.378 55.819 56.100 0.162 0.000 0.957 204 R CB 0.578 30.953 30.300 0.124 0.000 1.022 204 R HN 0.701 nan 8.270 nan 0.000 0.461 205 R N 4.544 125.191 120.500 0.244 0.000 2.561 205 R HA 0.433 4.774 4.340 0.003 0.000 0.297 205 R C -0.844 175.622 176.300 0.277 0.000 0.969 205 R CA -0.872 55.351 56.100 0.206 0.000 0.879 205 R CB 1.711 32.112 30.300 0.168 0.000 1.178 205 R HN 0.436 nan 8.270 nan 0.000 0.445 206 I N 3.718 124.405 120.570 0.196 0.000 2.354 206 I HA 0.343 4.514 4.170 0.003 0.000 0.292 206 I C -0.082 176.096 176.117 0.102 0.000 0.989 206 I CA -0.519 60.847 61.300 0.109 0.000 1.188 206 I CB 1.526 39.511 38.000 -0.025 0.000 1.342 206 I HN 0.656 nan 8.210 nan 0.000 0.457 207 M N 6.757 126.371 119.600 0.024 0.000 2.125 207 M HA 0.441 4.922 4.480 0.003 0.000 0.321 207 M C -1.726 174.501 176.300 -0.122 0.000 0.983 207 M CA -0.502 54.846 55.300 0.080 0.000 0.934 207 M CB 1.104 33.787 32.600 0.138 0.000 1.542 207 M HN 0.301 nan 8.290 nan 0.000 0.424 208 F N 3.842 123.807 119.950 0.025 0.000 2.351 208 F HA 0.297 4.826 4.527 0.003 0.000 0.362 208 F C 0.775 176.605 175.800 0.049 0.000 1.131 208 F CA -0.156 57.853 58.000 0.015 0.000 1.187 208 F CB 0.677 39.689 39.000 0.019 0.000 1.434 208 F HN 0.575 nan 8.300 nan 0.000 0.553 209 S N 2.311 118.043 115.700 0.054 0.000 2.713 209 S HA 0.427 4.899 4.470 0.003 0.000 0.277 209 S C 1.241 175.880 174.600 0.065 0.000 1.168 209 S CA -0.856 57.376 58.200 0.052 0.000 0.994 209 S CB 0.914 64.098 63.200 -0.027 0.000 1.054 209 S HN 0.561 nan 8.310 nan 0.000 0.555 210 L N 0.359 121.608 121.223 0.043 0.000 2.261 210 L HA -0.134 4.207 4.340 0.003 0.000 0.216 210 L C 1.817 178.678 176.870 -0.015 0.000 1.114 210 L CA 1.325 56.184 54.840 0.032 0.000 0.777 210 L CB -1.143 40.920 42.059 0.006 0.000 0.910 210 L HN 0.674 nan 8.230 nan 0.000 0.440 211 D N -0.044 120.342 120.400 -0.023 0.000 2.149 211 D HA -0.213 4.429 4.640 0.003 0.000 0.194 211 D C 2.300 178.583 176.300 -0.029 0.000 1.001 211 D CA 1.881 55.860 54.000 -0.035 0.000 0.849 211 D CB -0.044 40.725 40.800 -0.051 0.000 0.939 211 D HN 0.425 nan 8.370 nan 0.000 0.449 212 S N -0.922 114.768 115.700 -0.017 0.000 2.460 212 S HA -0.083 4.389 4.470 0.003 0.000 0.226 212 S C 2.081 176.712 174.600 0.053 0.000 1.057 212 S CA 1.004 59.212 58.200 0.012 0.000 0.948 212 S CB -0.797 62.391 63.200 -0.019 0.000 0.822 212 S HN 0.341 nan 8.310 nan 0.000 0.512 213 T N 0.731 115.335 114.554 0.083 0.000 2.881 213 T HA -0.016 4.336 4.350 0.003 0.000 0.270 213 T C 1.580 176.206 174.700 -0.123 0.000 1.068 213 T CA 1.305 63.431 62.100 0.042 0.000 1.131 213 T CB -0.776 68.207 68.868 0.191 0.000 0.871 213 T HN 0.267 nan 8.240 nan 0.000 0.479 214 N N 1.906 120.489 118.700 -0.195 0.000 2.364 214 N HA -0.062 4.680 4.740 0.003 0.000 0.183 214 N C 2.008 177.509 175.510 -0.015 0.000 1.022 214 N CA 1.719 54.573 53.050 -0.327 0.000 0.883 214 N CB -0.635 37.730 38.487 -0.203 0.000 0.965 214 N HN 0.831 nan 8.380 nan 0.000 0.438 215 T N -2.833 111.725 114.554 0.007 0.000 3.148 215 T HA 0.116 4.468 4.350 0.003 0.000 0.253 215 T C 0.552 175.281 174.700 0.049 0.000 1.134 215 T CA 0.082 62.207 62.100 0.042 0.000 1.051 215 T CB -0.110 68.777 68.868 0.032 0.000 0.959 215 T HN -0.149 nan 8.240 nan 0.000 0.525 216 V N 3.538 123.480 119.914 0.047 0.000 2.384 216 V HA 0.386 4.508 4.120 0.003 0.000 0.257 216 V C -2.484 173.592 176.094 -0.029 0.000 0.969 216 V CA -2.122 60.179 62.300 0.003 0.000 0.910 216 V CB 0.709 32.495 31.823 -0.061 0.000 1.150 216 V HN 0.297 nan 8.190 nan 0.000 0.481 217 P HA 0.224 nan 4.420 nan 0.000 0.274 217 P C -0.289 176.769 177.300 -0.402 0.000 1.237 217 P CA -0.058 62.840 63.100 -0.337 0.000 0.793 217 P CB 1.978 33.477 31.700 -0.334 0.000 0.977 218 V N 4.256 123.809 119.914 -0.600 0.000 2.372 218 V HA 0.197 4.319 4.120 0.003 0.000 0.261 218 V C 0.900 176.799 176.094 -0.324 0.000 1.055 218 V CA -0.155 61.794 62.300 -0.584 0.000 0.930 218 V CB -0.355 30.929 31.823 -0.899 0.000 1.031 218 V HN 0.459 nan 8.190 nan 0.000 0.479 219 R N 2.940 123.359 120.500 -0.135 0.000 2.532 219 R HA 0.471 4.813 4.340 0.003 0.000 0.295 219 R C 1.242 177.575 176.300 0.055 0.000 0.968 219 R CA -0.523 55.550 56.100 -0.045 0.000 0.916 219 R CB 1.606 31.898 30.300 -0.013 0.000 1.124 219 R HN 0.605 nan 8.270 nan 0.000 0.463 220 S N 2.885 118.601 115.700 0.026 0.000 2.365 220 S HA -0.121 4.351 4.470 0.003 0.000 0.225 220 S C -0.968 173.682 174.600 0.083 0.000 1.039 220 S CA 1.616 59.848 58.200 0.053 0.000 1.033 220 S CB -0.695 62.519 63.200 0.022 0.000 0.887 220 S HN 0.512 nan 8.310 nan 0.000 0.447 221 P HA -0.143 nan 4.420 nan 0.000 0.215 221 P C 1.265 178.625 177.300 0.101 0.000 1.157 221 P CA 1.075 64.219 63.100 0.073 0.000 0.874 221 P CB -0.095 31.644 31.700 0.066 0.000 0.790 222 Y N 0.399 120.731 120.300 0.053 0.000 2.145 222 Y HA -0.184 4.368 4.550 0.003 0.000 0.286 222 Y C 2.075 178.074 175.900 0.165 0.000 1.145 222 Y CA 1.269 59.415 58.100 0.077 0.000 1.148 222 Y CB -1.037 37.493 38.460 0.117 0.000 0.981 222 Y HN -0.302 nan 8.280 nan 0.000 0.507 223 V N 0.891 120.945 119.914 0.233 0.000 2.332 223 V HA -0.367 3.755 4.120 0.003 0.000 0.248 223 V C 2.190 178.400 176.094 0.193 0.000 1.055 223 V CA 2.376 64.859 62.300 0.305 0.000 1.038 223 V CB -0.802 31.198 31.823 0.295 0.000 0.651 223 V HN 0.480 nan 8.190 nan 0.000 0.450 224 Q N -0.592 119.255 119.800 0.079 0.000 2.364 224 Q HA -0.152 4.190 4.340 0.003 0.000 0.209 224 Q C 2.368 178.348 176.000 -0.033 0.000 0.977 224 Q CA 0.917 56.743 55.803 0.039 0.000 0.885 224 Q CB -0.195 28.557 28.738 0.023 0.000 0.941 224 Q HN 0.597 nan 8.270 nan 0.000 0.464 225 R N -0.425 119.974 120.500 -0.169 0.000 2.241 225 R HA -0.093 4.248 4.340 0.003 0.000 0.224 225 R C 1.430 177.501 176.300 -0.383 0.000 1.101 225 R CA 0.784 56.698 56.100 -0.310 0.000 0.995 225 R CB -0.098 29.918 30.300 -0.475 0.000 0.870 225 R HN 0.262 nan 8.270 nan 0.000 0.463 226 F N -0.179 119.652 119.950 -0.199 0.000 2.451 226 F HA 0.001 4.530 4.527 0.003 0.000 0.299 226 F C 2.374 178.130 175.800 -0.074 0.000 1.101 226 F CA 0.939 58.850 58.000 -0.147 0.000 1.436 226 F CB -0.313 38.600 39.000 -0.145 0.000 1.074 226 F HN 0.103 nan 8.300 nan 0.000 0.553 227 G N -0.375 108.460 108.800 0.058 0.000 2.559 227 G HA2 -0.167 3.795 3.960 0.003 0.000 0.216 227 G HA3 -0.167 3.795 3.960 0.003 0.000 0.216 227 G C 1.415 176.321 174.900 0.010 0.000 1.126 227 G CA 0.317 45.440 45.100 0.038 0.000 0.778 227 G HN 0.364 nan 8.290 nan 0.000 0.543 228 E N -0.279 119.905 120.200 -0.027 0.000 2.427 228 E HA 0.003 4.354 4.350 0.003 0.000 0.196 228 E C 1.274 177.891 176.600 0.028 0.000 1.028 228 E CA 0.397 56.782 56.400 -0.025 0.000 0.864 228 E CB 0.143 29.798 29.700 -0.075 0.000 0.813 228 E HN 0.485 nan 8.360 nan 0.000 0.514 229 Q N -0.025 119.818 119.800 0.072 0.000 2.182 229 Q HA 0.062 4.404 4.340 0.003 0.000 0.305 229 Q C 0.711 176.847 176.000 0.227 0.000 0.880 229 Q CA -0.020 55.919 55.803 0.227 0.000 1.131 229 Q CB 0.901 29.767 28.738 0.213 0.000 1.237 229 Q HN 0.174 nan 8.270 nan 0.000 0.447 230 T N -2.227 112.383 114.554 0.093 0.000 3.113 230 T HA -0.106 4.246 4.350 0.003 0.000 0.263 230 T C 1.352 176.042 174.700 -0.015 0.000 1.143 230 T CA 0.978 63.108 62.100 0.050 0.000 1.090 230 T CB -0.148 68.732 68.868 0.019 0.000 0.922 230 T HN 0.338 nan 8.240 nan 0.000 0.521 231 N N 0.534 119.170 118.700 -0.107 0.000 2.515 231 N HA 0.008 4.750 4.740 0.003 0.000 0.185 231 N C -0.409 174.859 175.510 -0.404 0.000 1.109 231 N CA -0.036 52.843 53.050 -0.285 0.000 0.903 231 N CB -0.387 37.846 38.487 -0.422 0.000 0.969 231 N HN 0.447 nan 8.380 nan 0.000 0.450 232 F N 0.859 120.796 119.950 -0.021 0.000 2.404 232 F HA 0.388 4.917 4.527 0.003 0.000 0.354 232 F C 1.643 177.427 175.800 -0.026 0.000 1.122 232 F CA -1.010 56.976 58.000 -0.023 0.000 1.080 232 F CB 1.674 40.663 39.000 -0.018 0.000 1.131 232 F HN -0.284 nan 8.300 nan 0.000 0.471 233 L N 2.798 124.099 121.223 0.130 0.000 2.079 233 L HA -0.239 4.102 4.340 0.003 0.000 0.210 233 L C 2.071 178.962 176.870 0.035 0.000 1.081 233 L CA 1.375 56.245 54.840 0.050 0.000 0.752 233 L CB -0.455 41.614 42.059 0.017 0.000 0.896 233 L HN 0.691 nan 8.230 nan 0.000 0.433 234 L N -1.253 120.002 121.223 0.055 0.000 2.275 234 L HA -0.127 4.215 4.340 0.003 0.000 0.215 234 L C 2.547 179.398 176.870 -0.032 0.000 1.119 234 L CA 0.633 55.464 54.840 -0.015 0.000 0.790 234 L CB -0.370 41.670 42.059 -0.031 0.000 0.919 234 L HN 0.186 nan 8.230 nan 0.000 0.443 235 S N -0.087 115.657 115.700 0.073 0.000 2.395 235 S HA 0.016 4.488 4.470 0.003 0.000 0.225 235 S C 1.965 176.585 174.600 0.034 0.000 1.027 235 S CA 0.686 58.971 58.200 0.141 0.000 0.965 235 S CB -0.006 63.359 63.200 0.275 0.000 0.812 235 S HN 0.271 nan 8.310 nan 0.000 0.482 236 I N 1.214 121.803 120.570 0.031 0.000 2.179 236 I HA -0.185 3.987 4.170 0.003 0.000 0.242 236 I C 2.317 178.384 176.117 -0.082 0.000 1.088 236 I CA 0.858 62.151 61.300 -0.012 0.000 1.357 236 I CB -0.312 37.684 38.000 -0.007 0.000 1.051 236 I HN 0.253 nan 8.210 nan 0.000 0.409 237 L N 0.585 121.746 121.223 -0.103 0.000 1.976 237 L HA -0.165 4.176 4.340 0.003 0.000 0.209 237 L C 2.409 179.140 176.870 -0.232 0.000 1.071 237 L CA 1.902 56.655 54.840 -0.146 0.000 0.746 237 L CB -0.572 41.404 42.059 -0.138 0.000 0.890 237 L HN -0.035 nan 8.230 nan 0.000 0.432 238 V N 0.217 119.915 119.914 -0.359 0.000 2.295 238 V HA -0.190 3.932 4.120 0.003 0.000 0.246 238 V C 2.633 178.289 176.094 -0.729 0.000 1.049 238 V CA 1.760 63.687 62.300 -0.621 0.000 1.024 238 V CB -1.658 29.641 31.823 -0.872 0.000 0.648 238 V HN 0.651 nan 8.190 nan 0.000 0.447 239 G N -0.494 107.854 108.800 -0.755 0.000 2.440 239 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 239 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 239 G C 1.700 176.508 174.900 -0.153 0.000 1.154 239 G CA 1.620 46.448 45.100 -0.453 0.000 0.767 239 G HN 0.467 nan 8.290 nan 0.000 0.552 240 T N 1.217 115.695 114.554 -0.126 0.000 2.708 240 T HA -0.072 4.280 4.350 0.003 0.000 0.266 240 T C 2.540 177.228 174.700 -0.019 0.000 1.037 240 T CA 1.349 63.419 62.100 -0.051 0.000 1.146 240 T CB -0.202 68.633 68.868 -0.055 0.000 0.865 240 T HN 0.190 nan 8.240 nan 0.000 0.435 241 M N -0.745 118.826 119.600 -0.047 0.000 2.117 241 M HA -0.075 4.407 4.480 0.003 0.000 0.262 241 M C 1.992 178.409 176.300 0.195 0.000 1.065 241 M CA 1.539 56.863 55.300 0.041 0.000 1.114 241 M CB -0.306 32.297 32.600 0.004 0.000 1.361 241 M HN 0.323 nan 8.290 nan 0.000 0.408 242 W N 0.125 121.356 121.300 -0.114 0.000 2.678 242 W HA 0.153 4.815 4.660 0.003 0.000 0.256 242 W C 2.492 178.984 176.519 -0.046 0.000 1.280 242 W CA 0.754 58.056 57.345 -0.072 0.000 1.345 242 W CB -0.802 28.620 29.460 -0.064 0.000 1.118 242 W HN 0.204 nan 8.180 nan 0.000 0.629 243 A N -0.453 122.457 122.820 0.150 0.000 2.014 243 A HA -0.017 4.305 4.320 0.003 0.000 0.218 243 A C 1.451 179.061 177.584 0.044 0.000 1.163 243 A CA 0.675 52.760 52.037 0.079 0.000 0.652 243 A CB -0.427 18.606 19.000 0.055 0.000 0.808 243 A HN 0.079 nan 8.150 nan 0.000 0.449 258 Y N -1.043 118.324 120.300 -1.555 0.000 2.665 258 Y HA 0.726 5.278 4.550 0.003 0.000 0.336 258 Y C 0.660 175.873 175.900 -1.145 0.000 1.085 258 Y CA -1.001 56.341 58.100 -1.263 0.000 1.096 258 Y CB 1.792 39.498 38.460 -1.256 0.000 1.301 258 Y HN 0.776 nan 8.280 nan 0.000 0.493 259 A N 1.303 123.837 122.820 -0.478 0.000 3.019 259 A HA 0.088 4.410 4.320 0.003 0.000 0.262 259 A C 0.731 178.313 177.584 -0.004 0.000 1.509 259 A CA -0.489 51.498 52.037 -0.083 0.000 1.159 259 A CB -1.147 17.918 19.000 0.107 0.000 1.042 259 A HN 0.828 nan 8.150 nan 0.000 0.641 260 W N 0.433 121.783 121.300 0.084 0.000 2.277 260 W HA -0.219 4.442 4.660 0.003 0.000 0.330 260 W C 1.088 177.613 176.519 0.010 0.000 1.263 260 W CA 1.827 59.200 57.345 0.045 0.000 1.211 260 W CB -1.127 28.372 29.460 0.065 0.000 1.167 260 W HN 0.502 nan 8.180 nan 0.000 0.459 261 D N -0.205 120.409 120.400 0.357 0.000 2.178 261 D HA -0.059 4.582 4.640 0.003 0.000 0.202 261 D C 2.233 178.593 176.300 0.100 0.000 0.974 261 D CA 1.730 55.833 54.000 0.171 0.000 0.841 261 D CB -0.841 40.039 40.800 0.133 0.000 0.953 261 D HN 0.054 nan 8.370 nan 0.000 0.478 262 A N 0.825 123.754 122.820 0.182 0.000 1.902 262 A HA -0.109 4.213 4.320 0.003 0.000 0.217 262 A C 2.351 179.991 177.584 0.094 0.000 1.181 262 A CA 0.780 52.953 52.037 0.226 0.000 0.623 262 A CB -0.789 18.514 19.000 0.505 0.000 0.818 262 A HN 0.194 nan 8.150 nan 0.000 0.443 263 L N -0.587 120.488 121.223 -0.246 0.000 2.083 263 L HA -0.179 4.163 4.340 0.003 0.000 0.209 263 L C 2.808 179.306 176.870 -0.621 0.000 1.083 263 L CA 1.833 56.345 54.840 -0.546 0.000 0.752 263 L CB -0.681 41.051 42.059 -0.544 0.000 0.899 263 L HN 0.403 nan 8.230 nan 0.000 0.433 264 T N -0.336 113.867 114.554 -0.586 0.000 2.708 264 T HA -0.186 4.166 4.350 0.003 0.000 0.266 264 T C 1.915 176.472 174.700 -0.239 0.000 1.037 264 T CA 1.368 63.080 62.100 -0.646 0.000 1.146 264 T CB -0.256 68.485 68.868 -0.212 0.000 0.865 264 T HN 0.464 nan 8.240 nan 0.000 0.435 265 A N 1.322 124.093 122.820 -0.081 0.000 1.969 265 A HA 0.262 4.583 4.320 0.003 0.000 0.218 265 A C 2.637 180.254 177.584 0.054 0.000 1.169 265 A CA 1.618 53.662 52.037 0.012 0.000 0.635 265 A CB -1.012 18.003 19.000 0.024 0.000 0.810 265 A HN 0.497 nan 8.150 nan 0.000 0.445 266 A N -1.347 121.526 122.820 0.089 0.000 1.940 266 A HA -0.167 4.155 4.320 0.003 0.000 0.219 266 A C 2.114 179.802 177.584 0.173 0.000 1.176 266 A CA 1.669 53.815 52.037 0.182 0.000 0.631 266 A CB -0.815 18.438 19.000 0.422 0.000 0.814 266 A HN 0.743 nan 8.150 nan 0.000 0.446 267 Y N 0.422 120.722 120.300 0.001 0.000 2.224 267 Y HA -0.157 4.395 4.550 0.003 0.000 0.289 267 Y C 2.269 178.227 175.900 0.097 0.000 1.146 267 Y CA 1.809 59.967 58.100 0.097 0.000 1.182 267 Y CB -0.133 38.412 38.460 0.142 0.000 0.983 267 Y HN 0.077 nan 8.280 nan 0.000 0.524 268 V N -1.021 119.006 119.914 0.189 0.000 2.407 268 V HA -0.297 3.824 4.120 0.003 0.000 0.248 268 V C 2.259 178.358 176.094 0.008 0.000 1.055 268 V CA 1.677 64.039 62.300 0.104 0.000 1.049 268 V CB -0.715 31.168 31.823 0.101 0.000 0.662 268 V HN 0.339 nan 8.190 nan 0.000 0.455 269 V N -0.756 119.171 119.914 0.022 0.000 2.358 269 V HA -0.076 4.045 4.120 0.003 0.000 0.246 269 V C 0.796 176.890 176.094 -0.001 0.000 1.047 269 V CA 1.755 64.061 62.300 0.010 0.000 1.035 269 V CB -0.181 31.655 31.823 0.023 0.000 0.658 269 V HN 0.609 nan 8.190 nan 0.000 0.452 270 D N -1.345 119.056 120.400 0.003 0.000 2.613 270 D HA 0.145 4.787 4.640 0.003 0.000 0.230 270 D C 0.778 176.992 176.300 -0.142 0.000 1.365 270 D CA -0.347 53.652 54.000 -0.002 0.000 0.976 270 D CB 1.596 42.519 40.800 0.206 0.000 1.415 270 D HN 0.398 nan 8.370 nan 0.000 0.589 271 Q N 2.394 121.968 119.800 -0.376 0.000 2.508 271 Q HA -0.117 4.225 4.340 0.003 0.000 0.214 271 Q C 1.161 177.034 176.000 -0.211 0.000 0.979 271 Q CA 0.583 55.987 55.803 -0.665 0.000 0.911 271 Q CB 0.260 28.642 28.738 -0.593 0.000 0.969 271 Q HN 0.091 nan 8.270 nan 0.000 0.504 272 K N 1.351 121.656 120.400 -0.159 0.000 2.362 272 K HA -0.057 4.265 4.320 0.003 0.000 0.200 272 K C 1.620 178.124 176.600 -0.159 0.000 1.046 272 K CA 0.519 56.655 56.287 -0.252 0.000 0.952 272 K CB -0.161 31.993 32.500 -0.577 0.000 0.753 272 K HN 0.246 nan 8.250 nan 0.000 0.466 273 V N 0.596 120.575 119.914 0.109 0.000 2.453 273 V HA -0.170 3.952 4.120 0.003 0.000 0.252 273 V C 1.117 177.414 176.094 0.338 0.000 1.068 273 V CA 1.566 64.073 62.300 0.345 0.000 1.070 273 V CB -0.504 31.607 31.823 0.480 0.000 0.664 273 V HN 0.468 nan 8.190 nan 0.000 0.461 274 A N -1.283 121.763 122.820 0.376 0.000 2.599 274 A HA 0.586 4.908 4.320 0.003 0.000 0.294 274 A C -0.856 176.868 177.584 0.233 0.000 1.055 274 A CA -0.721 51.482 52.037 0.277 0.000 0.683 274 A CB 0.827 19.997 19.000 0.283 0.000 1.278 274 A HN 0.288 nan 8.150 nan 0.000 0.412 275 N N -1.115 117.649 118.700 0.108 0.000 2.458 275 N HA 0.692 5.434 4.740 0.003 0.000 0.271 275 N C -0.326 175.205 175.510 0.035 0.000 1.210 275 N CA -0.240 52.859 53.050 0.082 0.000 0.978 275 N CB 1.811 40.325 38.487 0.045 0.000 1.206 275 N HN 0.896 nan 8.380 nan 0.000 0.536 276 V N -2.594 117.350 119.914 0.050 0.000 3.040 276 V HA 0.637 4.759 4.120 0.003 0.000 0.312 276 V C -1.512 174.640 176.094 0.097 0.000 1.115 276 V CA -0.884 61.444 62.300 0.046 0.000 0.998 276 V CB 2.265 34.152 31.823 0.107 0.000 1.042 276 V HN 0.464 nan 8.190 nan 0.000 0.433 277 D N 2.543 122.988 120.400 0.074 0.000 2.649 277 D HA 0.505 5.147 4.640 0.003 0.000 0.249 277 D C -2.957 173.355 176.300 0.019 0.000 1.112 277 D CA -1.156 52.879 54.000 0.058 0.000 0.850 277 D CB 2.650 43.448 40.800 -0.004 0.000 1.399 277 D HN 0.562 nan 8.370 nan 0.000 0.503 278 P HA 0.158 nan 4.420 nan 0.000 0.276 278 P C -0.631 176.556 177.300 -0.188 0.000 1.243 278 P CA -0.276 62.673 63.100 -0.252 0.000 0.768 278 P CB 1.065 32.664 31.700 -0.168 0.000 0.856 279 V N 6.007 125.783 119.914 -0.229 0.000 2.733 279 V HA 0.360 4.482 4.120 0.003 0.000 0.306 279 V C -2.391 173.631 176.094 -0.120 0.000 1.084 279 V CA -2.045 60.167 62.300 -0.147 0.000 0.905 279 V CB 2.704 34.444 31.823 -0.138 0.000 1.010 279 V HN 0.473 nan 8.190 nan 0.000 0.424 280 P HA 0.397 nan 4.420 nan 0.000 0.287 280 P C -1.086 176.160 177.300 -0.090 0.000 1.307 280 P CA -0.130 62.989 63.100 0.031 0.000 0.777 280 P CB 0.983 32.700 31.700 0.029 0.000 0.883 281 I N 3.545 124.129 120.570 0.022 0.000 2.362 281 I HA 0.353 4.525 4.170 0.003 0.000 0.289 281 I C 0.466 176.558 176.117 -0.041 0.000 0.994 281 I CA -0.201 61.014 61.300 -0.143 0.000 1.158 281 I CB 1.583 39.358 38.000 -0.376 0.000 1.315 281 I HN 0.284 nan 8.210 nan 0.000 0.451 282 D N 5.089 125.381 120.400 -0.180 0.000 2.392 282 D HA 0.640 5.281 4.640 0.003 0.000 0.246 282 D C -1.101 175.162 176.300 -0.060 0.000 1.013 282 D CA -0.351 53.610 54.000 -0.065 0.000 0.993 282 D CB 2.512 43.199 40.800 -0.190 0.000 1.219 282 D HN 0.125 nan 8.370 nan 0.000 0.538 283 V N 1.408 121.337 119.914 0.024 0.000 2.656 283 V HA 0.312 4.434 4.120 0.003 0.000 0.307 283 V C -0.178 175.922 176.094 0.010 0.000 1.051 283 V CA -0.972 61.339 62.300 0.019 0.000 0.893 283 V CB 1.967 33.857 31.823 0.111 0.000 0.999 283 V HN 0.413 nan 8.190 nan 0.000 0.426 284 V N 5.555 125.463 119.914 -0.011 0.000 2.470 284 V HA 0.111 4.233 4.120 0.003 0.000 0.276 284 V C 1.003 177.093 176.094 -0.006 0.000 1.040 284 V CA 0.579 62.871 62.300 -0.014 0.000 1.008 284 V CB 1.264 33.073 31.823 -0.023 0.000 0.990 284 V HN 0.858 nan 8.190 nan 0.000 0.477 285 V N 0.390 120.300 119.914 -0.008 0.000 3.635 285 V HA 0.308 4.430 4.120 0.003 0.000 0.266 285 V C 0.619 176.695 176.094 -0.030 0.000 1.316 285 V CA -0.028 62.261 62.300 -0.019 0.000 1.060 285 V CB 0.132 31.950 31.823 -0.009 0.000 0.820 285 V HN 0.658 nan 8.190 nan 0.000 0.447 286 D N 2.264 122.650 120.400 -0.023 0.000 2.368 286 D HA 0.201 4.843 4.640 0.003 0.000 0.240 286 D C 0.324 176.609 176.300 -0.025 0.000 1.169 286 D CA 0.110 54.095 54.000 -0.024 0.000 0.906 286 D CB 0.604 41.392 40.800 -0.019 0.000 1.187 286 D HN 0.191 nan 8.370 nan 0.000 0.435 287 K N 2.477 122.862 120.400 -0.026 0.000 2.121 287 K HA 0.093 4.415 4.320 0.003 0.000 0.235 287 K C 0.112 176.706 176.600 -0.010 0.000 1.200 287 K CA 0.049 56.323 56.287 -0.021 0.000 1.115 287 K CB -0.082 32.402 32.500 -0.026 0.000 1.474 287 K HN 0.372 nan 8.250 nan 0.000 0.295 288 Q N 0.314 120.111 119.800 -0.005 0.000 2.333 288 Q HA 0.255 4.597 4.340 0.003 0.000 0.266 288 Q C -1.700 174.301 176.000 0.002 0.000 1.053 288 Q CA -2.084 53.716 55.803 -0.005 0.000 0.890 288 Q CB 1.178 29.909 28.738 -0.011 0.000 1.337 288 Q HN -0.021 nan 8.270 nan 0.000 0.474 289 P HA -0.138 nan 4.420 nan 0.000 0.220 289 P C 0.186 177.471 177.300 -0.024 0.000 1.148 289 P CA 1.200 64.293 63.100 -0.010 0.000 0.803 289 P CB 0.172 31.865 31.700 -0.012 0.000 0.782 290 N N -0.652 118.035 118.700 -0.022 0.000 2.279 290 N HA -0.021 4.721 4.740 0.003 0.000 0.226 290 N C 0.065 175.567 175.510 -0.013 0.000 1.126 290 N CA -0.114 52.915 53.050 -0.035 0.000 0.846 290 N CB -0.746 37.719 38.487 -0.038 0.000 1.050 290 N HN 0.189 nan 8.380 nan 0.000 0.502 291 E N 0.407 120.621 120.200 0.024 0.000 2.502 291 E HA 0.177 4.529 4.350 0.003 0.000 0.261 291 E C 0.779 177.441 176.600 0.103 0.000 0.974 291 E CA 1.147 57.576 56.400 0.049 0.000 0.936 291 E CB -0.081 29.658 29.700 0.065 0.000 0.926 291 E HN 0.468 nan 8.360 nan 0.000 0.459 292 G N 2.391 111.221 108.800 0.049 0.000 2.195 292 G HA2 -0.306 3.656 3.960 0.003 0.000 0.246 292 G HA3 -0.306 3.656 3.960 0.003 0.000 0.246 292 G C 0.268 175.174 174.900 0.010 0.000 0.984 292 G CA 0.092 45.230 45.100 0.064 0.000 0.633 292 G HN 0.917 nan 8.290 nan 0.000 0.525 293 A N 0.762 123.568 122.820 -0.024 0.000 2.425 293 A HA 0.647 4.968 4.320 0.003 0.000 0.249 293 A C 0.891 178.430 177.584 -0.075 0.000 1.084 293 A CA 1.173 53.174 52.037 -0.060 0.000 0.781 293 A CB 0.207 19.168 19.000 -0.065 0.000 1.019 293 A HN 1.676 nan 8.150 nan 0.000 0.490 294 T N 0.175 114.660 114.554 -0.115 0.000 2.733 294 T HA 0.553 4.905 4.350 0.003 0.000 0.294 294 T C -0.081 174.512 174.700 -0.178 0.000 0.956 294 T CA -0.142 61.842 62.100 -0.194 0.000 0.987 294 T CB 0.234 68.925 68.868 -0.294 0.000 0.920 294 T HN 1.561 nan 8.240 nan 0.000 0.470 295 V N 1.075 120.884 119.914 -0.175 0.000 3.001 295 V HA 0.704 4.826 4.120 0.003 0.000 0.314 295 V C -0.221 175.762 176.094 -0.184 0.000 1.099 295 V CA -1.805 60.402 62.300 -0.155 0.000 0.989 295 V CB 1.577 33.326 31.823 -0.122 0.000 1.040 295 V HN 0.867 nan 8.190 nan 0.000 0.434 296 R N 1.331 121.734 120.500 -0.162 0.000 2.401 296 R HA 0.509 4.851 4.340 0.003 0.000 0.299 296 R C 0.105 176.284 176.300 -0.201 0.000 1.064 296 R CA 0.157 56.153 56.100 -0.173 0.000 1.000 296 R CB 0.962 31.184 30.300 -0.130 0.000 0.973 296 R HN 0.930 nan 8.270 nan 0.000 0.438 297 T N 0.369 114.750 114.554 -0.288 0.000 2.895 297 T HA 0.131 4.483 4.350 0.003 0.000 0.283 297 T C 0.252 174.800 174.700 -0.254 0.000 1.014 297 T CA -0.874 61.028 62.100 -0.330 0.000 1.037 297 T CB 1.106 69.613 68.868 -0.602 0.000 1.006 297 T HN 0.449 nan 8.240 nan 0.000 0.468 298 D N 2.424 122.720 120.400 -0.173 0.000 2.339 298 D HA 0.257 4.899 4.640 0.003 0.000 0.217 298 D C 0.930 177.185 176.300 -0.074 0.000 1.050 298 D CA 0.099 54.036 54.000 -0.105 0.000 0.856 298 D CB -0.030 40.726 40.800 -0.073 0.000 0.922 298 D HN 0.750 nan 8.370 nan 0.000 0.518 299 A N 1.298 124.059 122.820 -0.099 0.000 2.565 299 A HA -0.047 4.274 4.320 0.003 0.000 0.237 299 A C 0.712 178.334 177.584 0.064 0.000 1.053 299 A CA 0.126 52.161 52.037 -0.003 0.000 0.755 299 A CB 0.278 19.308 19.000 0.050 0.000 0.980 299 A HN -0.076 nan 8.150 nan 0.000 0.506 300 E N 2.161 122.396 120.200 0.058 0.000 2.415 300 E HA -0.014 4.337 4.350 0.003 0.000 0.263 300 E C 0.220 176.871 176.600 0.084 0.000 0.995 300 E CA 0.365 56.799 56.400 0.057 0.000 0.915 300 E CB 0.134 29.856 29.700 0.036 0.000 0.951 300 E HN 0.674 nan 8.360 nan 0.000 0.449 301 N N 1.418 120.161 118.700 0.072 0.000 2.741 301 N HA -0.295 4.447 4.740 0.003 0.000 0.250 301 N C -0.507 175.052 175.510 0.082 0.000 1.115 301 N CA 0.751 53.838 53.050 0.061 0.000 0.724 301 N CB -1.998 36.510 38.487 0.035 0.000 1.090 301 N HN 0.502 nan 8.380 nan 0.000 0.558 302 Y N 2.664 122.959 120.300 -0.008 0.000 2.359 302 Y HA 0.232 4.783 4.550 0.003 0.000 0.330 302 Y C -1.468 174.425 175.900 -0.012 0.000 1.143 302 Y CA -1.250 56.846 58.100 -0.007 0.000 1.318 302 Y CB 0.653 39.104 38.460 -0.014 0.000 1.234 302 Y HN 0.038 nan 8.280 nan 0.000 0.522 303 P HA 0.035 nan 4.420 nan 0.000 0.269 303 P C -0.937 176.365 177.300 0.004 0.000 1.209 303 P CA 0.194 63.217 63.100 -0.129 0.000 0.776 303 P CB 0.973 32.552 31.700 -0.202 0.000 0.876 304 L N 1.858 123.049 121.223 -0.054 0.000 2.375 304 L HA 0.381 4.722 4.340 0.003 0.000 0.271 304 L C 0.940 177.642 176.870 -0.280 0.000 1.107 304 L CA -0.139 54.592 54.840 -0.183 0.000 0.806 304 L CB 0.820 42.669 42.059 -0.350 0.000 1.146 304 L HN 0.358 nan 8.230 nan 0.000 0.447 305 T N 1.481 115.847 114.554 -0.314 0.000 2.841 305 T HA 0.484 4.836 4.350 0.003 0.000 0.283 305 T C -0.644 173.789 174.700 -0.446 0.000 1.000 305 T CA -0.314 61.660 62.100 -0.211 0.000 0.977 305 T CB 0.862 69.770 68.868 0.067 0.000 0.979 305 T HN 0.102 nan 8.240 nan 0.000 0.446 306 F N 2.397 122.364 119.950 0.029 0.000 2.335 306 F HA 0.374 4.903 4.527 0.003 0.000 0.365 306 F C 0.402 176.143 175.800 -0.098 0.000 1.122 306 F CA -0.862 57.122 58.000 -0.027 0.000 1.151 306 F CB 0.438 39.429 39.000 -0.015 0.000 1.282 306 F HN 0.165 nan 8.300 nan 0.000 0.513 307 V N 3.915 123.805 119.914 -0.041 0.000 2.488 307 V HA 0.400 4.521 4.120 0.003 0.000 0.277 307 V C 0.682 176.653 176.094 -0.205 0.000 1.046 307 V CA -0.972 61.249 62.300 -0.131 0.000 0.986 307 V CB 0.612 32.361 31.823 -0.124 0.000 0.989 307 V HN 0.821 nan 8.190 nan 0.000 0.475 308 A N 6.811 129.371 122.820 -0.433 0.000 2.498 308 A HA 0.526 4.848 4.320 0.003 0.000 0.239 308 A C 0.503 177.916 177.584 -0.285 0.000 1.068 308 A CA -0.129 51.576 52.037 -0.554 0.000 0.766 308 A CB 0.105 18.279 19.000 -1.377 0.000 1.003 308 A HN 1.004 nan 8.150 nan 0.000 0.497 309 R N 1.530 121.933 120.500 -0.162 0.000 2.744 309 R HA 0.475 4.817 4.340 0.003 0.000 0.279 309 R C -0.692 175.595 176.300 -0.021 0.000 0.977 309 R CA -0.493 55.563 56.100 -0.074 0.000 0.906 309 R CB 0.623 30.897 30.300 -0.044 0.000 1.197 309 R HN 0.818 nan 8.270 nan 0.000 0.463 310 N N 2.123 120.821 118.700 -0.002 0.000 2.666 310 N HA -0.148 4.594 4.740 0.003 0.000 0.274 310 N C -2.175 173.371 175.510 0.060 0.000 1.043 310 N CA -0.018 53.048 53.050 0.026 0.000 0.782 310 N CB -0.661 37.840 38.487 0.022 0.000 0.912 310 N HN 0.579 nan 8.380 nan 0.000 0.556 311 P HA 0.000 nan 4.420 nan 0.000 0.269 311 P C -0.290 177.098 177.300 0.146 0.000 1.215 311 P CA 0.372 63.565 63.100 0.155 0.000 0.780 311 P CB 0.690 32.507 31.700 0.195 0.000 0.898 312 E N 1.500 121.813 120.200 0.189 0.000 1.814 312 E HA 0.177 4.528 4.350 0.003 0.000 0.264 312 E C 1.273 178.041 176.600 0.279 0.000 1.179 312 E CA -0.228 56.291 56.400 0.199 0.000 0.972 312 E CB 0.460 30.263 29.700 0.171 0.000 1.077 312 E HN 0.416 nan 8.360 nan 0.000 0.417 313 A N 3.439 126.382 122.820 0.204 0.000 1.865 313 A HA -0.272 4.050 4.320 0.003 0.000 0.217 313 A C 2.065 179.780 177.584 0.218 0.000 1.191 313 A CA 1.883 54.047 52.037 0.212 0.000 0.623 313 A CB -0.265 18.807 19.000 0.121 0.000 0.826 313 A HN 0.602 nan 8.150 nan 0.000 0.444 314 E N -1.500 118.800 120.200 0.166 0.000 2.085 314 E HA -0.226 4.126 4.350 0.003 0.000 0.194 314 E C 1.783 178.473 176.600 0.150 0.000 0.994 314 E CA 1.436 57.911 56.400 0.125 0.000 0.801 314 E CB -0.307 29.458 29.700 0.109 0.000 0.743 314 E HN 0.574 nan 8.360 nan 0.000 0.453 315 F N 0.408 120.407 119.950 0.082 0.000 2.134 315 F HA -0.165 4.364 4.527 0.003 0.000 0.299 315 F C 1.892 177.745 175.800 0.089 0.000 1.097 315 F CA 1.665 59.710 58.000 0.075 0.000 1.264 315 F CB -0.448 38.606 39.000 0.090 0.000 1.001 315 F HN 0.173 nan 8.300 nan 0.000 0.479 316 F N 0.599 120.603 119.950 0.090 0.000 2.113 316 F HA -0.144 4.384 4.527 0.003 0.000 0.297 316 F C 1.841 177.610 175.800 -0.053 0.000 1.103 316 F CA 1.719 59.724 58.000 0.007 0.000 1.248 316 F CB -0.746 38.315 39.000 0.100 0.000 0.999 316 F HN -0.049 nan 8.300 nan 0.000 0.475 317 L N 0.116 121.173 121.223 -0.278 0.000 2.083 317 L HA -0.213 4.128 4.340 0.003 0.000 0.209 317 L C 2.146 178.890 176.870 -0.210 0.000 1.083 317 L CA 1.461 56.063 54.840 -0.396 0.000 0.752 317 L CB -0.857 40.999 42.059 -0.339 0.000 0.899 317 L HN 0.099 nan 8.230 nan 0.000 0.433 318 D N -0.414 119.869 120.400 -0.194 0.000 2.117 318 D HA -0.208 4.434 4.640 0.003 0.000 0.198 318 D C 2.150 178.273 176.300 -0.295 0.000 0.982 318 D CA 1.098 54.982 54.000 -0.193 0.000 0.828 318 D CB -0.112 40.583 40.800 -0.176 0.000 0.967 318 D HN 0.251 nan 8.370 nan 0.000 0.464 319 M N 0.100 119.440 119.600 -0.433 0.000 2.108 319 M HA -0.190 4.292 4.480 0.003 0.000 0.261 319 M C 1.973 178.071 176.300 -0.336 0.000 1.066 319 M CA 1.223 56.268 55.300 -0.424 0.000 1.107 319 M CB 0.008 32.322 32.600 -0.476 0.000 1.356 319 M HN 0.050 nan 8.290 nan 0.000 0.406 320 L N 0.620 121.594 121.223 -0.415 0.000 2.056 320 L HA -0.134 4.208 4.340 0.003 0.000 0.207 320 L C 2.127 178.927 176.870 -0.117 0.000 1.078 320 L CA 1.535 56.202 54.840 -0.288 0.000 0.749 320 L CB -0.930 40.898 42.059 -0.385 0.000 0.901 320 L HN 0.377 nan 8.230 nan 0.000 0.433 321 L N -0.224 120.906 121.223 -0.156 0.000 2.046 321 L HA -0.202 4.140 4.340 0.003 0.000 0.208 321 L C 2.798 179.516 176.870 -0.254 0.000 1.077 321 L CA 1.931 56.594 54.840 -0.294 0.000 0.747 321 L CB -0.621 41.203 42.059 -0.392 0.000 0.896 321 L HN 0.358 nan 8.230 nan 0.000 0.432 322 R N -1.318 119.039 120.500 -0.238 0.000 2.075 322 R HA -0.119 4.223 4.340 0.003 0.000 0.232 322 R C 2.184 178.344 176.300 -0.234 0.000 1.126 322 R CA 1.591 57.546 56.100 -0.241 0.000 0.963 322 R CB -0.237 29.936 30.300 -0.212 0.000 0.858 322 R HN 0.373 nan 8.270 nan 0.000 0.435 323 S N 0.542 116.125 115.700 -0.194 0.000 2.399 323 S HA -0.094 4.377 4.470 0.003 0.000 0.231 323 S C 1.747 176.251 174.600 -0.161 0.000 1.022 323 S CA 1.113 59.216 58.200 -0.161 0.000 0.983 323 S CB -0.065 63.051 63.200 -0.140 0.000 0.803 323 S HN 0.549 nan 8.310 nan 0.000 0.480 324 A N 0.968 123.700 122.820 -0.146 0.000 2.235 324 A HA 0.104 4.426 4.320 0.003 0.000 0.208 324 A C 1.693 179.112 177.584 -0.275 0.000 1.172 324 A CA 0.338 52.308 52.037 -0.113 0.000 0.786 324 A CB -0.189 18.867 19.000 0.092 0.000 0.804 324 A HN 0.354 nan 8.150 nan 0.000 0.479 325 R N -0.984 119.223 120.500 -0.489 0.000 2.468 325 R HA 0.289 4.631 4.340 0.003 0.000 0.280 325 R C 1.727 177.688 176.300 -0.566 0.000 0.963 325 R CA 0.513 55.942 56.100 -1.119 0.000 1.083 325 R CB 0.148 29.714 30.300 -1.223 0.000 1.200 325 R HN 0.423 nan 8.270 nan 0.000 0.541 326 A N 0.936 123.617 122.820 -0.232 0.000 1.930 326 A HA -0.090 4.232 4.320 0.003 0.000 0.217 326 A C 1.203 178.816 177.584 0.047 0.000 1.175 326 A CA 1.256 53.247 52.037 -0.077 0.000 0.627 326 A CB -0.229 18.738 19.000 -0.056 0.000 0.815 326 A HN 0.569 nan 8.150 nan 0.000 0.443 327 C N 0.000 119.371 119.300 0.118 0.000 2.653 327 C HA 0.000 4.462 4.460 0.003 0.000 0.325 327 C CA 0.000 59.145 59.018 0.212 0.000 1.963 327 C CB 0.000 27.790 27.740 0.084 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568