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 3ppb_1_A DATA FIRST_RESID 7 DATA SEQUENCE RTKKQAILET ALQLFVSQGF HGTSTATIAR EAGVATGTLF HHFPSKEQLL DATA SEQUENCE EQLFLGVKQE FADAIQASVS SRGDLKQDAE QLWFAALTWA XANPLKQAFF DATA SEQUENCE QLYSXSPTVE QSVRDQAXHG ILGFIAELIR QGQASGELAE YPIELXQDNC DATA SEQUENCE HGQYLAATRY FVDHPERWQQ AHERSASFAL FWNAXAVR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.291 176.300 -0.014 0.000 0.893 7 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 7 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 8 T N 0.798 115.340 114.554 -0.020 0.000 2.899 8 T HA 0.310 4.661 4.350 0.001 0.000 0.295 8 T C 1.045 175.729 174.700 -0.026 0.000 1.033 8 T CA 0.373 62.460 62.100 -0.023 0.000 1.084 8 T CB 1.032 69.879 68.868 -0.035 0.000 0.979 8 T HN 0.450 nan 8.240 nan 0.000 0.532 9 K N 1.868 122.260 120.400 -0.013 0.000 2.026 9 K HA -0.091 4.230 4.320 0.001 0.000 0.208 9 K C 2.304 178.880 176.600 -0.039 0.000 1.048 9 K CA 1.372 57.667 56.287 0.014 0.000 0.929 9 K CB -0.095 32.473 32.500 0.114 0.000 0.713 9 K HN 0.508 nan 8.250 nan 0.000 0.439 10 K N 0.845 121.113 120.400 -0.219 0.000 2.063 10 K HA -0.249 4.071 4.320 0.001 0.000 0.208 10 K C 2.309 178.887 176.600 -0.037 0.000 1.048 10 K CA 1.559 57.684 56.287 -0.271 0.000 0.928 10 K CB 0.069 32.255 32.500 -0.524 0.000 0.713 10 K HN -0.019 nan 8.250 nan 0.000 0.442 11 Q N 0.241 120.010 119.800 -0.053 0.000 2.119 11 Q HA -0.024 4.317 4.340 0.001 0.000 0.201 11 Q C 1.672 177.647 176.000 -0.041 0.000 0.972 11 Q CA 1.758 57.540 55.803 -0.035 0.000 0.847 11 Q CB -0.234 28.482 28.738 -0.037 0.000 0.903 11 Q HN 0.359 nan 8.270 nan 0.000 0.433 12 A N 0.030 122.829 122.820 -0.035 0.000 1.902 12 A HA -0.150 4.170 4.320 0.001 0.000 0.217 12 A C 2.098 179.647 177.584 -0.057 0.000 1.181 12 A CA 1.482 53.495 52.037 -0.041 0.000 0.623 12 A CB -0.700 18.285 19.000 -0.025 0.000 0.818 12 A HN 0.450 nan 8.150 nan 0.000 0.443 13 I N -0.563 119.990 120.570 -0.029 0.000 2.142 13 I HA -0.255 3.916 4.170 0.001 0.000 0.240 13 I C 2.440 178.459 176.117 -0.164 0.000 1.078 13 I CA 1.173 62.441 61.300 -0.055 0.000 1.343 13 I CB -0.360 37.694 38.000 0.091 0.000 1.046 13 I HN 0.278 nan 8.210 nan 0.000 0.405 14 L N 0.242 121.387 121.223 -0.131 0.000 2.012 14 L HA -0.250 4.090 4.340 0.001 0.000 0.210 14 L C 2.581 179.319 176.870 -0.220 0.000 1.073 14 L CA 1.636 56.354 54.840 -0.204 0.000 0.748 14 L CB -0.588 41.413 42.059 -0.097 0.000 0.891 14 L HN 0.261 nan 8.230 nan 0.000 0.431 15 E N -0.834 119.271 120.200 -0.159 0.000 2.077 15 E HA -0.187 4.164 4.350 0.001 0.000 0.193 15 E C 2.117 178.613 176.600 -0.173 0.000 0.989 15 E CA 1.741 58.050 56.400 -0.152 0.000 0.800 15 E CB -0.063 29.574 29.700 -0.106 0.000 0.746 15 E HN 0.459 nan 8.360 nan 0.000 0.452 16 T N 0.689 115.138 114.554 -0.176 0.000 2.812 16 T HA -0.092 4.259 4.350 0.001 0.000 0.264 16 T C 1.969 176.499 174.700 -0.284 0.000 1.042 16 T CA 1.068 63.059 62.100 -0.183 0.000 1.140 16 T CB -0.172 68.607 68.868 -0.147 0.000 0.870 16 T HN 0.228 nan 8.240 nan 0.000 0.445 17 A N 1.452 124.023 122.820 -0.416 0.000 1.908 17 A HA -0.063 4.258 4.320 0.001 0.000 0.218 17 A C 2.244 179.392 177.584 -0.727 0.000 1.181 17 A CA 1.509 53.074 52.037 -0.788 0.000 0.627 17 A CB -0.898 17.590 19.000 -0.853 0.000 0.818 17 A HN 0.430 nan 8.150 nan 0.000 0.445 18 L N -0.286 120.691 121.223 -0.409 0.000 1.989 18 L HA -0.224 4.116 4.340 0.001 0.000 0.211 18 L C 2.634 179.446 176.870 -0.096 0.000 1.071 18 L CA 2.780 57.470 54.840 -0.250 0.000 0.749 18 L CB -0.971 40.916 42.059 -0.287 0.000 0.890 18 L HN 0.384 nan 8.230 nan 0.000 0.431 19 Q N -0.425 119.301 119.800 -0.122 0.000 2.061 19 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 19 Q C 2.368 178.363 176.000 -0.009 0.000 0.984 19 Q CA 2.172 57.943 55.803 -0.055 0.000 0.846 19 Q CB -0.910 27.783 28.738 -0.075 0.000 0.902 19 Q HN 0.728 nan 8.270 nan 0.000 0.421 20 L N -1.064 120.113 121.223 -0.076 0.000 2.109 20 L HA -0.028 4.312 4.340 0.001 0.000 0.207 20 L C 2.301 179.280 176.870 0.182 0.000 1.086 20 L CA 0.951 55.786 54.840 -0.009 0.000 0.760 20 L CB -0.428 41.571 42.059 -0.100 0.000 0.910 20 L HN 0.284 nan 8.230 nan 0.000 0.437 21 F N -0.647 119.375 119.950 0.121 0.000 2.333 21 F HA -0.136 4.391 4.527 0.000 0.000 0.300 21 F C 2.280 178.295 175.800 0.357 0.000 1.083 21 F CA 0.560 58.707 58.000 0.246 0.000 1.395 21 F CB -1.059 38.077 39.000 0.226 0.000 1.056 21 F HN -0.156 nan 8.300 nan 0.000 0.529 22 V N -0.533 119.648 119.914 0.445 0.000 2.426 22 V HA -0.153 3.967 4.120 0.001 0.000 0.242 22 V C 2.305 178.520 176.094 0.203 0.000 1.036 22 V CA 1.742 64.247 62.300 0.340 0.000 1.044 22 V CB -0.699 31.285 31.823 0.268 0.000 0.688 22 V HN 0.403 nan 8.190 nan 0.000 0.462 23 S N -0.460 115.330 115.700 0.150 0.000 2.436 23 S HA -0.117 4.354 4.470 0.001 0.000 0.228 23 S C 1.624 176.284 174.600 0.100 0.000 1.014 23 S CA 0.886 59.144 58.200 0.096 0.000 0.950 23 S CB -0.123 63.113 63.200 0.060 0.000 0.784 23 S HN 0.682 nan 8.310 nan 0.000 0.504 24 Q N 0.435 120.318 119.800 0.138 0.000 2.185 24 Q HA 0.428 4.768 4.340 0.001 0.000 0.234 24 Q C 0.649 176.748 176.000 0.165 0.000 0.819 24 Q CA 0.098 55.977 55.803 0.127 0.000 0.961 24 Q CB 1.382 30.185 28.738 0.108 0.000 1.140 24 Q HN 0.651 nan 8.270 nan 0.000 0.492 25 G N 0.926 109.869 108.800 0.239 0.000 2.795 25 G HA2 -0.326 3.634 3.960 0.001 0.000 0.664 25 G HA3 -0.326 3.634 3.960 0.001 0.000 0.664 25 G C -0.234 174.854 174.900 0.313 0.000 1.381 25 G CA -0.176 45.086 45.100 0.270 0.000 0.853 25 G HN 0.209 nan 8.290 nan 0.000 0.545 26 F N 0.207 120.179 119.950 0.037 0.000 2.098 26 F HA 0.065 4.593 4.527 0.001 0.000 0.294 26 F C 2.597 178.282 175.800 -0.192 0.000 1.107 26 F CA 2.530 60.330 58.000 -0.334 0.000 1.234 26 F CB -0.094 38.558 39.000 -0.581 0.000 1.002 26 F HN 0.538 nan 8.300 nan 0.000 0.472 27 H N -0.742 118.327 119.070 -0.001 0.000 2.529 27 H HA 0.149 4.706 4.556 0.001 0.000 0.277 27 H C 2.313 177.618 175.328 -0.040 0.000 0.999 27 H CA 0.926 56.924 56.048 -0.083 0.000 1.256 27 H CB -0.718 29.078 29.762 0.058 0.000 1.402 27 H HN 0.453 nan 8.280 nan 0.000 0.566 28 G N 0.341 109.211 108.800 0.116 0.000 2.813 28 G HA2 -0.071 3.889 3.960 0.001 0.000 0.209 28 G HA3 -0.071 3.889 3.960 0.001 0.000 0.209 28 G C 0.337 175.280 174.900 0.072 0.000 1.150 28 G CA 0.142 45.297 45.100 0.093 0.000 0.785 28 G HN 0.160 nan 8.290 nan 0.000 0.535 29 T N 0.824 115.416 114.554 0.063 0.000 2.779 29 T HA 0.504 4.854 4.350 0.001 0.000 0.280 29 T C 0.171 174.880 174.700 0.015 0.000 0.987 29 T CA -0.421 61.724 62.100 0.074 0.000 0.966 29 T CB 1.686 70.678 68.868 0.206 0.000 0.933 29 T HN 0.228 nan 8.240 nan 0.000 0.442 30 S N 1.659 117.368 115.700 0.015 0.000 2.616 30 S HA 0.287 4.757 4.470 0.001 0.000 0.277 30 S C 1.664 176.267 174.600 0.006 0.000 1.234 30 S CA -0.365 57.842 58.200 0.012 0.000 1.028 30 S CB 1.050 64.266 63.200 0.027 0.000 0.988 30 S HN 0.745 nan 8.310 nan 0.000 0.522 31 T N 0.055 114.622 114.554 0.022 0.000 2.833 31 T HA -0.069 4.281 4.350 0.001 0.000 0.269 31 T C 1.968 176.651 174.700 -0.029 0.000 1.054 31 T CA 1.066 63.149 62.100 -0.028 0.000 1.135 31 T CB -0.935 67.929 68.868 -0.006 0.000 0.869 31 T HN 0.882 nan 8.240 nan 0.000 0.466 32 A N 1.935 124.773 122.820 0.031 0.000 1.877 32 A HA -0.059 4.261 4.320 0.001 0.000 0.216 32 A C 2.645 180.230 177.584 0.000 0.000 1.186 32 A CA 2.069 54.124 52.037 0.031 0.000 0.620 32 A CB -1.492 17.537 19.000 0.049 0.000 0.822 32 A HN 0.523 nan 8.150 nan 0.000 0.443 33 T N 0.563 115.114 114.554 -0.006 0.000 2.708 33 T HA -0.126 4.224 4.350 0.001 0.000 0.266 33 T C 1.807 176.478 174.700 -0.049 0.000 1.037 33 T CA 1.609 63.697 62.100 -0.020 0.000 1.146 33 T CB -0.480 68.380 68.868 -0.013 0.000 0.865 33 T HN 0.434 nan 8.240 nan 0.000 0.435 34 I N 1.476 121.999 120.570 -0.078 0.000 2.127 34 I HA -0.215 3.956 4.170 0.001 0.000 0.241 34 I C 2.995 179.054 176.117 -0.096 0.000 1.075 34 I CA 1.295 62.519 61.300 -0.127 0.000 1.334 34 I CB -0.635 37.251 38.000 -0.190 0.000 1.040 34 I HN 0.197 nan 8.210 nan 0.000 0.405 35 A N 0.817 123.591 122.820 -0.075 0.000 1.865 35 A HA -0.280 4.041 4.320 0.001 0.000 0.217 35 A C 2.466 180.034 177.584 -0.027 0.000 1.191 35 A CA 2.131 54.141 52.037 -0.046 0.000 0.623 35 A CB -0.777 18.204 19.000 -0.033 0.000 0.826 35 A HN 0.370 nan 8.150 nan 0.000 0.444 36 R N -0.515 119.972 120.500 -0.022 0.000 2.080 36 R HA -0.159 4.182 4.340 0.001 0.000 0.236 36 R C 2.024 178.311 176.300 -0.023 0.000 1.137 36 R CA 1.731 57.822 56.100 -0.014 0.000 0.943 36 R CB -0.292 30.003 30.300 -0.009 0.000 0.846 36 R HN 0.529 nan 8.270 nan 0.000 0.431 37 E N -0.046 120.133 120.200 -0.036 0.000 2.204 37 E HA -0.167 4.183 4.350 0.001 0.000 0.195 37 E C 1.707 178.279 176.600 -0.046 0.000 0.990 37 E CA 1.220 57.595 56.400 -0.042 0.000 0.821 37 E CB -0.052 29.615 29.700 -0.056 0.000 0.750 37 E HN 0.492 nan 8.360 nan 0.000 0.477 38 A N 0.139 122.930 122.820 -0.049 0.000 2.072 38 A HA 0.212 4.532 4.320 0.001 0.000 0.216 38 A C 1.693 179.264 177.584 -0.022 0.000 1.156 38 A CA 1.149 53.161 52.037 -0.042 0.000 0.701 38 A CB -0.107 18.867 19.000 -0.044 0.000 0.816 38 A HN 0.279 nan 8.150 nan 0.000 0.458 39 G N -0.930 107.860 108.800 -0.016 0.000 2.204 39 G HA2 0.012 3.972 3.960 0.001 0.000 0.244 39 G HA3 0.012 3.972 3.960 0.001 0.000 0.244 39 G C 0.083 174.985 174.900 0.004 0.000 1.062 39 G CA 0.470 45.566 45.100 -0.006 0.000 0.798 39 G HN 1.775 nan 8.290 nan 0.000 0.496 40 V N -3.205 116.714 119.914 0.009 0.000 3.001 40 V HA 0.986 5.106 4.120 0.001 0.000 0.314 40 V C 0.564 176.672 176.094 0.023 0.000 1.099 40 V CA -0.709 61.605 62.300 0.024 0.000 0.989 40 V CB 1.713 33.564 31.823 0.047 0.000 1.040 40 V HN 1.826 nan 8.190 nan 0.000 0.434 41 A N 2.064 124.903 122.820 0.031 0.000 2.407 41 A HA 0.496 4.817 4.320 0.001 0.000 0.248 41 A C 1.524 179.140 177.584 0.053 0.000 1.082 41 A CA 0.386 52.446 52.037 0.038 0.000 0.785 41 A CB 0.341 19.363 19.000 0.036 0.000 1.020 41 A HN 1.724 nan 8.150 nan 0.000 0.489 42 T N 0.512 115.111 114.554 0.076 0.000 2.778 42 T HA -0.150 4.201 4.350 0.001 0.000 0.269 42 T C 1.834 176.663 174.700 0.215 0.000 1.050 42 T CA 1.771 63.943 62.100 0.121 0.000 1.137 42 T CB -0.770 68.220 68.868 0.204 0.000 0.860 42 T HN 0.958 nan 8.240 nan 0.000 0.468 43 G N 1.385 110.298 108.800 0.189 0.000 2.418 43 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 43 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 43 G C 1.711 176.698 174.900 0.145 0.000 1.158 43 G CA 1.363 46.577 45.100 0.189 0.000 0.771 43 G HN 0.545 nan 8.290 nan 0.000 0.545 44 T N 0.905 115.505 114.554 0.077 0.000 2.821 44 T HA -0.062 4.289 4.350 0.001 0.000 0.267 44 T C 2.279 177.036 174.700 0.096 0.000 1.046 44 T CA 0.995 63.123 62.100 0.047 0.000 1.139 44 T CB -0.154 68.749 68.868 0.058 0.000 0.871 44 T HN 0.181 nan 8.240 nan 0.000 0.454 45 L N -0.091 121.167 121.223 0.059 0.000 2.017 45 L HA -0.054 4.287 4.340 0.001 0.000 0.208 45 L C 1.962 178.811 176.870 -0.036 0.000 1.073 45 L CA 1.649 56.490 54.840 0.002 0.000 0.745 45 L CB -0.319 41.597 42.059 -0.238 0.000 0.894 45 L HN 0.155 nan 8.230 nan 0.000 0.432 46 F N -1.138 118.902 119.950 0.150 0.000 2.407 46 F HA -0.129 4.398 4.527 0.001 0.000 0.299 46 F C 2.410 178.248 175.800 0.064 0.000 1.097 46 F CA 1.278 59.351 58.000 0.122 0.000 1.422 46 F CB -0.716 38.338 39.000 0.090 0.000 1.067 46 F HN 0.289 nan 8.300 nan 0.000 0.539 47 H N -0.697 118.399 119.070 0.042 0.000 2.270 47 H HA -0.149 4.407 4.556 0.001 0.000 0.299 47 H C 2.084 177.280 175.328 -0.221 0.000 1.077 47 H CA 2.536 58.505 56.048 -0.132 0.000 1.294 47 H CB -0.443 29.142 29.762 -0.294 0.000 1.371 47 H HN 0.327 nan 8.280 nan 0.000 0.491 48 H N -1.865 117.044 119.070 -0.268 0.000 2.395 48 H HA 0.083 4.639 4.556 0.001 0.000 0.299 48 H C -0.169 174.646 175.328 -0.855 0.000 1.070 48 H CA 0.911 56.557 56.048 -0.670 0.000 1.356 48 H CB 0.225 29.520 29.762 -0.779 0.000 1.401 48 H HN 0.210 nan 8.280 nan 0.000 0.524 49 F N -0.520 119.490 119.950 0.099 0.000 2.646 49 F HA 0.289 4.817 4.527 0.000 0.000 0.364 49 F C -2.039 173.858 175.800 0.162 0.000 1.137 49 F CA -2.769 55.287 58.000 0.094 0.000 1.085 49 F CB 1.819 40.859 39.000 0.067 0.000 1.331 49 F HN -0.153 nan 8.300 nan 0.000 0.472 50 P HA -0.094 nan 4.420 nan 0.000 0.221 50 P C 0.078 177.635 177.300 0.429 0.000 1.145 50 P CA 1.194 64.490 63.100 0.326 0.000 0.795 50 P CB 0.274 32.078 31.700 0.173 0.000 0.775 51 S N -3.235 112.696 115.700 0.385 0.000 2.618 51 S HA 0.406 4.876 4.470 0.001 0.000 0.277 51 S C 0.657 175.454 174.600 0.329 0.000 1.138 51 S CA -0.892 57.529 58.200 0.368 0.000 0.844 51 S CB 1.940 65.292 63.200 0.252 0.000 1.127 51 S HN -0.236 nan 8.310 nan 0.000 0.474 52 K N 0.211 120.795 120.400 0.306 0.000 2.148 52 K HA -0.055 4.265 4.320 0.001 0.000 0.204 52 K C 1.365 178.221 176.600 0.426 0.000 1.050 52 K CA 1.495 57.946 56.287 0.273 0.000 0.942 52 K CB -0.225 32.330 32.500 0.092 0.000 0.724 52 K HN 0.663 nan 8.250 nan 0.000 0.446 53 E N 0.704 121.144 120.200 0.399 0.000 2.051 53 E HA -0.199 4.151 4.350 0.001 0.000 0.192 53 E C 1.987 178.671 176.600 0.139 0.000 0.991 53 E CA 1.423 57.961 56.400 0.231 0.000 0.799 53 E CB -0.011 29.787 29.700 0.164 0.000 0.748 53 E HN 0.304 nan 8.360 nan 0.000 0.449 54 Q N -0.386 119.529 119.800 0.191 0.000 2.124 54 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 54 Q C 2.119 178.249 176.000 0.217 0.000 0.977 54 Q CA 0.903 56.829 55.803 0.205 0.000 0.850 54 Q CB -0.131 28.758 28.738 0.252 0.000 0.901 54 Q HN 0.194 nan 8.270 nan 0.000 0.429 55 L N 0.555 121.869 121.223 0.151 0.000 2.017 55 L HA -0.166 4.174 4.340 0.001 0.000 0.208 55 L C 2.019 178.898 176.870 0.016 0.000 1.073 55 L CA 1.507 56.227 54.840 -0.200 0.000 0.745 55 L CB -0.762 41.107 42.059 -0.317 0.000 0.894 55 L HN 0.253 nan 8.230 nan 0.000 0.432 56 L N -0.261 121.082 121.223 0.200 0.000 2.046 56 L HA -0.193 4.147 4.340 0.001 0.000 0.208 56 L C 2.356 179.297 176.870 0.117 0.000 1.077 56 L CA 1.831 56.761 54.840 0.150 0.000 0.747 56 L CB -0.738 41.169 42.059 -0.253 0.000 0.896 56 L HN 0.424 nan 8.230 nan 0.000 0.432 57 E N -1.081 119.164 120.200 0.075 0.000 2.072 57 E HA -0.220 4.130 4.350 0.001 0.000 0.191 57 E C 2.147 178.878 176.600 0.218 0.000 0.985 57 E CA 1.135 57.608 56.400 0.121 0.000 0.801 57 E CB -0.107 29.638 29.700 0.075 0.000 0.750 57 E HN 0.537 nan 8.360 nan 0.000 0.452 58 Q N 0.358 120.270 119.800 0.186 0.000 2.079 58 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 58 Q C 2.338 178.424 176.000 0.143 0.000 0.974 58 Q CA 0.742 56.663 55.803 0.195 0.000 0.840 58 Q CB -0.367 28.557 28.738 0.309 0.000 0.898 58 Q HN 0.233 nan 8.270 nan 0.000 0.430 59 L N 0.140 121.415 121.223 0.086 0.000 2.017 59 L HA -0.137 4.204 4.340 0.001 0.000 0.208 59 L C 2.173 179.086 176.870 0.072 0.000 1.073 59 L CA 1.561 56.395 54.840 -0.011 0.000 0.745 59 L CB -0.912 41.097 42.059 -0.083 0.000 0.894 59 L HN 0.120 nan 8.230 nan 0.000 0.432 60 F N -0.099 119.956 119.950 0.175 0.000 2.065 60 F HA -0.287 4.240 4.527 0.001 0.000 0.298 60 F C 2.121 178.075 175.800 0.255 0.000 1.112 60 F CA 2.228 60.455 58.000 0.378 0.000 1.212 60 F CB -0.442 38.726 39.000 0.281 0.000 0.975 60 F HN 0.071 nan 8.300 nan 0.000 0.476 61 L N -0.309 121.054 121.223 0.234 0.000 2.093 61 L HA -0.113 4.228 4.340 0.001 0.000 0.208 61 L C 2.802 179.698 176.870 0.043 0.000 1.085 61 L CA 1.164 56.062 54.840 0.096 0.000 0.755 61 L CB -1.576 40.580 42.059 0.163 0.000 0.904 61 L HN 0.363 nan 8.230 nan 0.000 0.435 62 G N -0.151 108.685 108.800 0.059 0.000 2.433 62 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 62 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 62 G C 1.571 176.485 174.900 0.024 0.000 1.186 62 G CA 1.007 46.127 45.100 0.034 0.000 0.779 62 G HN 0.189 nan 8.290 nan 0.000 0.543 63 V N 0.931 120.844 119.914 -0.002 0.000 2.358 63 V HA -0.126 3.995 4.120 0.001 0.000 0.246 63 V C 2.835 179.026 176.094 0.161 0.000 1.047 63 V CA 1.800 64.117 62.300 0.028 0.000 1.035 63 V CB -0.352 31.391 31.823 -0.133 0.000 0.658 63 V HN 0.201 nan 8.190 nan 0.000 0.452 64 K N 0.040 120.513 120.400 0.122 0.000 2.063 64 K HA -0.250 4.070 4.320 0.001 0.000 0.208 64 K C 2.237 178.876 176.600 0.065 0.000 1.048 64 K CA 1.779 58.093 56.287 0.045 0.000 0.928 64 K CB -0.332 32.022 32.500 -0.244 0.000 0.713 64 K HN 0.434 nan 8.250 nan 0.000 0.442 65 Q N 1.430 121.253 119.800 0.039 0.000 2.084 65 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 65 Q C 1.717 177.737 176.000 0.034 0.000 0.978 65 Q CA 1.687 57.512 55.803 0.035 0.000 0.844 65 Q CB -0.010 28.747 28.738 0.032 0.000 0.898 65 Q HN 0.347 nan 8.270 nan 0.000 0.426 66 E N -0.899 119.340 120.200 0.065 0.000 2.058 66 E HA -0.199 4.151 4.350 0.001 0.000 0.194 66 E C 1.705 178.307 176.600 0.004 0.000 0.997 66 E CA 1.197 57.652 56.400 0.092 0.000 0.801 66 E CB -0.332 29.485 29.700 0.195 0.000 0.746 66 E HN 0.398 nan 8.360 nan 0.000 0.450 67 F N 1.473 121.229 119.950 -0.324 0.000 2.069 67 F HA -0.214 4.313 4.527 0.001 0.000 0.298 67 F C 2.208 177.749 175.800 -0.433 0.000 1.113 67 F CA 1.607 59.125 58.000 -0.804 0.000 1.214 67 F CB -0.457 38.076 39.000 -0.778 0.000 0.978 67 F HN -0.048 nan 8.300 nan 0.000 0.474 68 A N 0.086 122.787 122.820 -0.198 0.000 1.902 68 A HA -0.206 4.115 4.320 0.001 0.000 0.217 68 A C 1.964 179.412 177.584 -0.226 0.000 1.181 68 A CA 2.063 54.009 52.037 -0.151 0.000 0.623 68 A CB -1.116 17.926 19.000 0.070 0.000 0.818 68 A HN 0.472 nan 8.150 nan 0.000 0.443 69 D N 0.013 120.321 120.400 -0.154 0.000 2.117 69 D HA -0.043 4.597 4.640 0.001 0.000 0.197 69 D C 2.249 178.460 176.300 -0.147 0.000 0.987 69 D CA 1.613 55.536 54.000 -0.129 0.000 0.829 69 D CB -0.468 40.300 40.800 -0.054 0.000 0.961 69 D HN 0.421 nan 8.370 nan 0.000 0.460 70 A N 1.078 123.807 122.820 -0.151 0.000 1.873 70 A HA -0.119 4.201 4.320 0.001 0.000 0.215 70 A C 2.338 179.828 177.584 -0.157 0.000 1.186 70 A CA 1.519 53.505 52.037 -0.086 0.000 0.616 70 A CB -0.849 18.183 19.000 0.052 0.000 0.823 70 A HN 0.417 nan 8.150 nan 0.000 0.442 71 I N -2.960 117.411 120.570 -0.331 0.000 2.353 71 I HA -0.218 3.952 4.170 0.001 0.000 0.248 71 I C 2.175 178.149 176.117 -0.239 0.000 1.119 71 I CA 1.774 62.895 61.300 -0.299 0.000 1.417 71 I CB -0.580 37.132 38.000 -0.480 0.000 1.078 71 I HN 0.298 nan 8.210 nan 0.000 0.421 72 Q N 1.588 121.193 119.800 -0.324 0.000 2.123 72 Q HA -0.022 4.318 4.340 0.001 0.000 0.199 72 Q C 2.510 178.387 176.000 -0.205 0.000 0.966 72 Q CA 1.488 57.077 55.803 -0.357 0.000 0.845 72 Q CB -0.187 28.238 28.738 -0.523 0.000 0.907 72 Q HN 0.723 nan 8.270 nan 0.000 0.439 73 A N 0.371 123.099 122.820 -0.153 0.000 2.067 73 A HA -0.087 4.233 4.320 0.001 0.000 0.219 73 A C 2.045 179.592 177.584 -0.061 0.000 1.158 73 A CA 1.159 53.142 52.037 -0.091 0.000 0.661 73 A CB -0.105 18.856 19.000 -0.064 0.000 0.801 73 A HN 0.174 nan 8.150 nan 0.000 0.452 74 S N -0.996 114.669 115.700 -0.059 0.000 2.562 74 S HA 0.179 4.649 4.470 0.001 0.000 0.221 74 S C 0.294 174.881 174.600 -0.020 0.000 0.975 74 S CA 0.181 58.367 58.200 -0.023 0.000 0.918 74 S CB 0.081 63.279 63.200 -0.003 0.000 0.772 74 S HN 0.210 nan 8.310 nan 0.000 0.531 75 V N 1.622 121.510 119.914 -0.044 0.000 2.378 75 V HA 0.461 4.581 4.120 0.001 0.000 0.288 75 V C -0.286 175.786 176.094 -0.035 0.000 1.016 75 V CA -0.502 61.780 62.300 -0.031 0.000 0.840 75 V CB 1.622 33.424 31.823 -0.035 0.000 0.994 75 V HN 0.109 nan 8.190 nan 0.000 0.431 76 S N 3.425 119.113 115.700 -0.019 0.000 2.601 76 S HA 0.360 4.831 4.470 0.001 0.000 0.312 76 S C 0.041 174.636 174.600 -0.008 0.000 1.107 76 S CA -0.275 57.915 58.200 -0.018 0.000 1.129 76 S CB 0.987 64.178 63.200 -0.015 0.000 0.982 76 S HN 0.843 nan 8.310 nan 0.000 0.469 77 S N 3.284 118.981 115.700 -0.005 0.000 2.562 77 S HA 0.438 4.909 4.470 0.001 0.000 0.281 77 S C 1.272 175.876 174.600 0.005 0.000 1.333 77 S CA 0.123 58.326 58.200 0.006 0.000 1.052 77 S CB 0.682 63.891 63.200 0.014 0.000 0.884 77 S HN 0.907 nan 8.310 nan 0.000 0.506 78 R N 2.235 122.739 120.500 0.008 0.000 2.397 78 R HA 0.459 4.800 4.340 0.001 0.000 0.241 78 R C 1.582 177.889 176.300 0.012 0.000 0.914 78 R CA 0.912 57.015 56.100 0.006 0.000 1.071 78 R CB -1.001 29.300 30.300 0.002 0.000 1.116 78 R HN 1.807 nan 8.270 nan 0.000 0.524 79 G N -0.019 108.792 108.800 0.019 0.000 2.195 79 G HA2 -0.237 3.724 3.960 0.001 0.000 0.224 79 G HA3 -0.237 3.724 3.960 0.001 0.000 0.224 79 G C -0.075 174.845 174.900 0.034 0.000 0.990 79 G CA 0.129 45.245 45.100 0.026 0.000 0.639 79 G HN 0.681 nan 8.290 nan 0.000 0.514 80 D N 0.282 120.699 120.400 0.028 0.000 2.313 80 D HA 0.540 5.180 4.640 0.001 0.000 0.239 80 D C 1.576 177.903 176.300 0.045 0.000 1.142 80 D CA -0.499 53.518 54.000 0.028 0.000 0.847 80 D CB 0.876 41.679 40.800 0.004 0.000 1.082 80 D HN 0.066 nan 8.370 nan 0.000 0.480 81 L N 5.118 126.391 121.223 0.084 0.000 2.017 81 L HA -0.080 4.260 4.340 0.001 0.000 0.208 81 L C 2.063 179.007 176.870 0.123 0.000 1.073 81 L CA 1.736 56.664 54.840 0.146 0.000 0.745 81 L CB -0.389 41.802 42.059 0.220 0.000 0.894 81 L HN 0.483 nan 8.230 nan 0.000 0.432 82 K N -0.974 119.404 120.400 -0.037 0.000 2.057 82 K HA -0.265 4.056 4.320 0.001 0.000 0.207 82 K C 2.248 178.711 176.600 -0.229 0.000 1.049 82 K CA 1.852 57.865 56.287 -0.458 0.000 0.931 82 K CB -0.196 31.877 32.500 -0.712 0.000 0.714 82 K HN 0.560 nan 8.250 nan 0.000 0.440 83 Q N 0.334 120.059 119.800 -0.124 0.000 2.084 83 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 83 Q C 1.209 177.183 176.000 -0.043 0.000 0.978 83 Q CA 1.928 57.674 55.803 -0.095 0.000 0.844 83 Q CB 0.073 28.779 28.738 -0.052 0.000 0.898 83 Q HN 0.345 nan 8.270 nan 0.000 0.426 84 D N 0.243 120.657 120.400 0.023 0.000 2.117 84 D HA -0.122 4.519 4.640 0.001 0.000 0.198 84 D C 1.733 178.114 176.300 0.134 0.000 0.982 84 D CA 1.331 55.375 54.000 0.072 0.000 0.828 84 D CB -0.322 40.536 40.800 0.097 0.000 0.967 84 D HN 0.385 nan 8.370 nan 0.000 0.464 85 A N 0.926 123.877 122.820 0.218 0.000 1.940 85 A HA -0.238 4.083 4.320 0.001 0.000 0.219 85 A C 2.124 179.910 177.584 0.336 0.000 1.176 85 A CA 1.846 54.142 52.037 0.432 0.000 0.631 85 A CB -0.593 18.832 19.000 0.709 0.000 0.814 85 A HN 0.276 nan 8.150 nan 0.000 0.446 86 E N -0.402 119.731 120.200 -0.112 0.000 2.051 86 E HA -0.247 4.103 4.350 0.001 0.000 0.192 86 E C 2.213 178.736 176.600 -0.130 0.000 0.991 86 E CA 1.371 57.352 56.400 -0.698 0.000 0.799 86 E CB -0.173 29.012 29.700 -0.859 0.000 0.748 86 E HN 0.763 nan 8.360 nan 0.000 0.449 87 Q N 0.136 119.941 119.800 0.008 0.000 2.096 87 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 87 Q C 2.439 178.509 176.000 0.116 0.000 0.982 87 Q CA 1.334 57.193 55.803 0.093 0.000 0.850 87 Q CB -0.073 28.697 28.738 0.052 0.000 0.901 87 Q HN 0.352 nan 8.270 nan 0.000 0.422 88 L N -0.322 120.976 121.223 0.126 0.000 2.056 88 L HA -0.171 4.169 4.340 0.001 0.000 0.207 88 L C 2.310 179.258 176.870 0.130 0.000 1.078 88 L CA 0.994 55.910 54.840 0.128 0.000 0.749 88 L CB -0.526 41.658 42.059 0.209 0.000 0.901 88 L HN 0.507 nan 8.230 nan 0.000 0.433 89 W N 0.541 121.794 121.300 -0.078 0.000 2.355 89 W HA -0.261 4.399 4.660 0.001 0.000 0.309 89 W C 2.132 178.586 176.519 -0.107 0.000 1.206 89 W CA 1.459 58.675 57.345 -0.215 0.000 1.284 89 W CB -0.279 28.978 29.460 -0.339 0.000 1.145 89 W HN 0.090 nan 8.180 nan 0.000 0.502 90 F N 1.063 121.114 119.950 0.169 0.000 2.325 90 F HA -0.006 4.522 4.527 0.001 0.000 0.299 90 F C 2.699 178.569 175.800 0.116 0.000 1.090 90 F CA 1.588 59.665 58.000 0.129 0.000 1.392 90 F CB -1.437 37.653 39.000 0.151 0.000 1.053 90 F HN -0.097 nan 8.300 nan 0.000 0.521 91 A N 0.001 122.947 122.820 0.211 0.000 1.930 91 A HA 0.009 4.330 4.320 0.001 0.000 0.217 91 A C 2.448 180.101 177.584 0.116 0.000 1.175 91 A CA 1.560 53.680 52.037 0.138 0.000 0.627 91 A CB -1.142 17.887 19.000 0.049 0.000 0.815 91 A HN 0.270 nan 8.150 nan 0.000 0.443 92 A N -0.594 122.248 122.820 0.035 0.000 1.873 92 A HA 0.021 4.342 4.320 0.001 0.000 0.215 92 A C 2.004 179.815 177.584 0.378 0.000 1.186 92 A CA 1.642 53.750 52.037 0.119 0.000 0.616 92 A CB -0.536 18.471 19.000 0.010 0.000 0.823 92 A HN 0.385 nan 8.150 nan 0.000 0.442 93 L N -0.226 121.045 121.223 0.081 0.000 2.093 93 L HA -0.097 4.243 4.340 0.001 0.000 0.208 93 L C 2.693 179.413 176.870 -0.250 0.000 1.085 93 L CA 2.277 57.028 54.840 -0.149 0.000 0.755 93 L CB -1.071 40.805 42.059 -0.304 0.000 0.904 93 L HN 0.366 nan 8.230 nan 0.000 0.435 94 T N -2.149 112.443 114.554 0.063 0.000 2.746 94 T HA -0.264 4.086 4.350 0.001 0.000 0.267 94 T C 1.503 176.265 174.700 0.103 0.000 1.039 94 T CA 1.481 63.662 62.100 0.134 0.000 1.142 94 T CB -0.497 68.547 68.868 0.293 0.000 0.866 94 T HN 0.509 nan 8.240 nan 0.000 0.444 95 W N 2.479 123.807 121.300 0.046 0.000 2.358 95 W HA 0.134 4.794 4.660 0.000 0.000 0.303 95 W C 1.382 177.954 176.519 0.089 0.000 1.208 95 W CA 0.805 58.207 57.345 0.094 0.000 1.274 95 W CB -0.439 29.126 29.460 0.175 0.000 1.138 95 W HN 0.209 nan 8.180 nan 0.000 0.515 99 N N 1.496 119.873 118.700 -0.538 0.000 2.844 99 N HA 0.242 4.982 4.740 0.001 0.000 0.268 99 N C -2.383 172.865 175.510 -0.437 0.000 1.574 99 N CA -1.024 51.667 53.050 -0.598 0.000 0.838 99 N CB 1.662 39.489 38.487 -1.100 0.000 1.177 99 N HN 0.233 nan 8.380 nan 0.000 0.495 100 P HA -0.133 nan 4.420 nan 0.000 0.218 100 P C 1.653 178.882 177.300 -0.119 0.000 1.149 100 P CA 0.445 63.445 63.100 -0.166 0.000 0.817 100 P CB 0.714 32.343 31.700 -0.119 0.000 0.785 101 L N 0.369 121.518 121.223 -0.124 0.000 2.005 101 L HA -0.056 4.284 4.340 0.001 0.000 0.207 101 L C 2.386 179.232 176.870 -0.041 0.000 1.072 101 L CA 2.045 56.847 54.840 -0.064 0.000 0.744 101 L CB -1.160 40.854 42.059 -0.076 0.000 0.895 101 L HN -0.232 nan 8.230 nan 0.000 0.433 102 K N -1.038 119.274 120.400 -0.148 0.000 2.147 102 K HA -0.224 4.097 4.320 0.001 0.000 0.205 102 K C 2.120 178.647 176.600 -0.121 0.000 1.049 102 K CA 1.393 57.586 56.287 -0.157 0.000 0.936 102 K CB -0.136 32.240 32.500 -0.207 0.000 0.722 102 K HN 0.298 nan 8.250 nan 0.000 0.446 103 Q N 1.002 120.740 119.800 -0.104 0.000 2.079 103 Q HA -0.049 4.291 4.340 0.001 0.000 0.200 103 Q C 1.862 177.958 176.000 0.160 0.000 0.974 103 Q CA 1.867 57.733 55.803 0.106 0.000 0.840 103 Q CB -0.306 28.464 28.738 0.055 0.000 0.898 103 Q HN 0.257 nan 8.270 nan 0.000 0.430 104 A N -0.231 122.649 122.820 0.100 0.000 1.940 104 A HA -0.155 4.165 4.320 0.001 0.000 0.219 104 A C 2.023 179.738 177.584 0.219 0.000 1.176 104 A CA 1.418 53.529 52.037 0.123 0.000 0.631 104 A CB -1.052 18.000 19.000 0.087 0.000 0.814 104 A HN 0.583 nan 8.150 nan 0.000 0.446 105 F N -0.366 119.670 119.950 0.143 0.000 2.134 105 F HA -0.152 4.375 4.527 0.000 0.000 0.299 105 F C 1.836 177.902 175.800 0.445 0.000 1.097 105 F CA 1.547 59.726 58.000 0.299 0.000 1.264 105 F CB -0.258 38.829 39.000 0.144 0.000 1.001 105 F HN 0.212 nan 8.300 nan 0.000 0.479 106 F N 0.644 120.774 119.950 0.299 0.000 2.113 106 F HA -0.153 4.375 4.527 0.001 0.000 0.297 106 F C 2.629 178.481 175.800 0.086 0.000 1.103 106 F CA 1.420 59.526 58.000 0.178 0.000 1.248 106 F CB -1.538 37.590 39.000 0.213 0.000 0.999 106 F HN 0.045 nan 8.300 nan 0.000 0.475 107 Q N 0.401 120.362 119.800 0.268 0.000 2.135 107 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 107 Q C 2.164 178.154 176.000 -0.016 0.000 0.981 107 Q CA 1.562 57.425 55.803 0.100 0.000 0.856 107 Q CB -0.508 28.271 28.738 0.068 0.000 0.902 107 Q HN 0.444 nan 8.270 nan 0.000 0.425 108 L N -1.956 119.222 121.223 -0.075 0.000 2.131 108 L HA -0.074 4.266 4.340 0.001 0.000 0.206 108 L C 1.254 177.789 176.870 -0.559 0.000 1.087 108 L CA 0.885 55.512 54.840 -0.356 0.000 0.767 108 L CB -0.060 41.692 42.059 -0.513 0.000 0.917 108 L HN 0.256 nan 8.230 nan 0.000 0.441 109 Y N -2.044 118.145 120.300 -0.185 0.000 2.467 109 Y HA 0.226 4.776 4.550 0.000 0.000 0.259 109 Y C 1.805 177.681 175.900 -0.040 0.000 1.084 109 Y CA -0.417 57.545 58.100 -0.229 0.000 1.275 109 Y CB 0.069 38.222 38.460 -0.512 0.000 1.208 109 Y HN -0.100 nan 8.280 nan 0.000 0.511 113 P HA 0.130 nan 4.420 nan 0.000 0.239 113 P C 1.179 178.420 177.300 -0.098 0.000 1.184 113 P CA 0.788 63.840 63.100 -0.080 0.000 0.760 113 P CB -0.285 31.382 31.700 -0.055 0.000 0.884 114 T N -1.035 113.445 114.554 -0.123 0.000 2.737 114 T HA -0.023 4.328 4.350 0.001 0.000 0.265 114 T C 0.960 175.501 174.700 -0.265 0.000 1.038 114 T CA 0.725 62.727 62.100 -0.162 0.000 1.144 114 T CB -0.488 68.297 68.868 -0.138 0.000 0.866 114 T HN -0.082 nan 8.240 nan 0.000 0.434 115 V N 2.777 122.515 119.914 -0.295 0.000 2.583 115 V HA 0.146 4.267 4.120 0.001 0.000 0.287 115 V C 0.572 176.495 176.094 -0.285 0.000 1.051 115 V CA -0.897 61.156 62.300 -0.412 0.000 1.010 115 V CB 0.926 32.305 31.823 -0.741 0.000 0.988 115 V HN 0.306 nan 8.190 nan 0.000 0.478 116 E N 2.909 122.969 120.200 -0.234 0.000 2.502 116 E HA -0.089 4.261 4.350 0.001 0.000 0.261 116 E C 0.976 177.506 176.600 -0.117 0.000 0.974 116 E CA 0.480 56.798 56.400 -0.136 0.000 0.936 116 E CB 0.541 30.185 29.700 -0.093 0.000 0.926 116 E HN 0.711 nan 8.360 nan 0.000 0.459 117 Q N 2.336 122.095 119.800 -0.069 0.000 2.135 117 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 117 Q C 1.843 177.837 176.000 -0.010 0.000 0.981 117 Q CA 2.057 57.838 55.803 -0.038 0.000 0.856 117 Q CB 0.072 28.800 28.738 -0.016 0.000 0.902 117 Q HN 0.638 nan 8.270 nan 0.000 0.425 118 S N -1.038 114.661 115.700 -0.003 0.000 2.382 118 S HA -0.121 4.350 4.470 0.001 0.000 0.228 118 S C 1.918 176.539 174.600 0.036 0.000 1.027 118 S CA 1.352 59.566 58.200 0.025 0.000 0.991 118 S CB -0.572 62.642 63.200 0.023 0.000 0.823 118 S HN 0.237 nan 8.310 nan 0.000 0.469 119 V N 2.245 122.164 119.914 0.009 0.000 2.453 119 V HA -0.046 4.074 4.120 0.001 0.000 0.247 119 V C 2.894 179.055 176.094 0.112 0.000 1.048 119 V CA 1.702 64.030 62.300 0.047 0.000 1.049 119 V CB -0.755 31.059 31.823 -0.015 0.000 0.672 119 V HN 0.445 nan 8.190 nan 0.000 0.457 120 R N 0.024 120.536 120.500 0.021 0.000 2.120 120 R HA -0.152 4.188 4.340 0.001 0.000 0.234 120 R C 2.004 178.340 176.300 0.060 0.000 1.123 120 R CA 1.595 57.754 56.100 0.099 0.000 0.975 120 R CB -0.373 29.927 30.300 -0.001 0.000 0.866 120 R HN 0.522 nan 8.270 nan 0.000 0.446 121 D N 0.565 120.985 120.400 0.033 0.000 2.117 121 D HA -0.136 4.504 4.640 0.001 0.000 0.198 121 D C 1.927 178.243 176.300 0.027 0.000 0.982 121 D CA 1.099 55.111 54.000 0.021 0.000 0.828 121 D CB -0.116 40.770 40.800 0.144 0.000 0.967 121 D HN 0.263 nan 8.370 nan 0.000 0.464 122 Q N 0.450 120.297 119.800 0.079 0.000 2.096 122 Q HA -0.031 4.309 4.340 0.001 0.000 0.204 122 Q C 1.077 177.106 176.000 0.048 0.000 0.982 122 Q CA 0.978 56.831 55.803 0.084 0.000 0.850 122 Q CB -0.050 28.750 28.738 0.103 0.000 0.901 122 Q HN 0.178 nan 8.270 nan 0.000 0.422 126 G N 0.889 109.735 108.800 0.076 0.000 2.724 126 G HA2 0.078 4.038 3.960 0.001 0.000 0.217 126 G HA3 0.078 4.038 3.960 0.001 0.000 0.217 126 G C 1.356 176.291 174.900 0.057 0.000 1.251 126 G CA 0.445 45.588 45.100 0.071 0.000 0.867 126 G HN 0.124 nan 8.290 nan 0.000 0.590 127 I N 0.564 121.155 120.570 0.035 0.000 2.208 127 I HA -0.060 4.110 4.170 0.001 0.000 0.245 127 I C 1.662 177.823 176.117 0.073 0.000 1.097 127 I CA 1.078 62.405 61.300 0.044 0.000 1.363 127 I CB -0.070 37.936 38.000 0.009 0.000 1.051 127 I HN 0.025 nan 8.210 nan 0.000 0.413 128 L N 0.429 121.631 121.223 -0.036 0.000 2.928 128 L HA 0.271 4.612 4.340 0.001 0.000 0.246 128 L C 1.967 178.672 176.870 -0.276 0.000 1.239 128 L CA -0.216 54.510 54.840 -0.190 0.000 1.035 128 L CB 0.172 42.059 42.059 -0.287 0.000 1.360 128 L HN 0.122 nan 8.230 nan 0.000 0.529 129 G N 1.035 109.803 108.800 -0.053 0.000 2.462 129 G HA2 -0.323 3.637 3.960 0.001 0.000 0.220 129 G HA3 -0.323 3.637 3.960 0.001 0.000 0.220 129 G C 1.366 176.258 174.900 -0.013 0.000 1.121 129 G CA 0.866 45.967 45.100 0.001 0.000 0.758 129 G HN 0.574 nan 8.290 nan 0.000 0.559 130 F N 0.530 120.488 119.950 0.013 0.000 2.333 130 F HA 0.131 4.658 4.527 0.001 0.000 0.300 130 F C 2.138 177.958 175.800 0.032 0.000 1.083 130 F CA 0.354 58.364 58.000 0.017 0.000 1.395 130 F CB -0.390 38.610 39.000 0.000 0.000 1.056 130 F HN 0.126 nan 8.300 nan 0.000 0.529 131 I N 1.290 121.418 120.570 -0.737 0.000 2.179 131 I HA -0.243 3.927 4.170 0.001 0.000 0.242 131 I C 2.904 178.943 176.117 -0.131 0.000 1.088 131 I CA 1.306 62.339 61.300 -0.447 0.000 1.357 131 I CB -0.906 36.809 38.000 -0.476 0.000 1.051 131 I HN 0.313 nan 8.210 nan 0.000 0.409 132 A N 0.236 122.998 122.820 -0.097 0.000 1.972 132 A HA -0.253 4.067 4.320 0.001 0.000 0.219 132 A C 2.186 179.775 177.584 0.007 0.000 1.169 132 A CA 1.945 53.971 52.037 -0.019 0.000 0.635 132 A CB -0.486 18.524 19.000 0.016 0.000 0.810 132 A HN 0.406 nan 8.150 nan 0.000 0.446 133 E N 0.291 120.508 120.200 0.029 0.000 2.106 133 E HA -0.094 4.257 4.350 0.001 0.000 0.192 133 E C 1.792 178.434 176.600 0.070 0.000 0.984 133 E CA 1.132 57.567 56.400 0.057 0.000 0.806 133 E CB -0.422 29.332 29.700 0.089 0.000 0.750 133 E HN 0.603 nan 8.360 nan 0.000 0.458 134 L N -0.078 121.202 121.223 0.096 0.000 2.093 134 L HA -0.106 4.234 4.340 0.001 0.000 0.208 134 L C 2.441 179.357 176.870 0.077 0.000 1.085 134 L CA 0.897 55.808 54.840 0.119 0.000 0.755 134 L CB -0.360 41.811 42.059 0.185 0.000 0.904 134 L HN 0.183 nan 8.230 nan 0.000 0.435 135 I N -0.565 120.025 120.570 0.034 0.000 2.179 135 I HA -0.290 3.880 4.170 0.001 0.000 0.242 135 I C 2.736 178.839 176.117 -0.024 0.000 1.088 135 I CA 1.284 62.573 61.300 -0.017 0.000 1.357 135 I CB -0.354 37.621 38.000 -0.041 0.000 1.051 135 I HN 0.169 nan 8.210 nan 0.000 0.409 136 R N 0.415 120.911 120.500 -0.006 0.000 2.105 136 R HA -0.203 4.137 4.340 0.001 0.000 0.239 136 R C 2.335 178.635 176.300 0.000 0.000 1.135 136 R CA 1.446 57.541 56.100 -0.009 0.000 0.967 136 R CB -0.336 29.964 30.300 0.001 0.000 0.861 136 R HN 0.510 nan 8.270 nan 0.000 0.442 137 Q N -0.747 119.068 119.800 0.024 0.000 2.079 137 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 137 Q C 2.202 178.223 176.000 0.035 0.000 0.974 137 Q CA 1.389 57.214 55.803 0.036 0.000 0.840 137 Q CB -0.134 28.640 28.738 0.060 0.000 0.898 137 Q HN 0.481 nan 8.270 nan 0.000 0.430 138 G N 0.421 109.242 108.800 0.034 0.000 2.422 138 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 138 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 138 G C 1.210 176.089 174.900 -0.035 0.000 1.140 138 G CA 0.371 45.486 45.100 0.025 0.000 0.775 138 G HN 0.275 nan 8.290 nan 0.000 0.545 139 Q N 0.003 119.767 119.800 -0.061 0.000 2.083 139 Q HA 0.118 4.459 4.340 0.001 0.000 0.198 139 Q C 2.994 178.961 176.000 -0.055 0.000 0.969 139 Q CA 1.028 56.778 55.803 -0.088 0.000 0.838 139 Q CB -0.176 28.502 28.738 -0.099 0.000 0.900 139 Q HN 0.457 nan 8.270 nan 0.000 0.436 140 A N 1.025 123.828 122.820 -0.029 0.000 1.969 140 A HA -0.152 4.168 4.320 0.001 0.000 0.218 140 A C 2.144 179.724 177.584 -0.006 0.000 1.169 140 A CA 1.673 53.700 52.037 -0.015 0.000 0.635 140 A CB -0.412 18.586 19.000 -0.004 0.000 0.810 140 A HN 0.414 nan 8.150 nan 0.000 0.445 141 S N -1.968 113.735 115.700 0.005 0.000 2.593 141 S HA 0.368 4.838 4.470 0.001 0.000 0.217 141 S C 1.381 175.989 174.600 0.012 0.000 0.966 141 S CA 1.022 59.233 58.200 0.018 0.000 0.914 141 S CB -0.315 62.910 63.200 0.043 0.000 0.776 141 S HN 1.907 nan 8.310 nan 0.000 0.523 142 G N 1.019 109.813 108.800 -0.011 0.000 2.143 142 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 142 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 142 G C 0.448 175.337 174.900 -0.018 0.000 0.991 142 G CA 0.498 45.583 45.100 -0.024 0.000 0.689 142 G HN 0.585 nan 8.290 nan 0.000 0.522 143 E N -0.936 119.264 120.200 -0.001 0.000 2.216 143 E HA 0.269 4.619 4.350 0.001 0.000 0.192 143 E C 1.118 177.644 176.600 -0.123 0.000 0.973 143 E CA 0.330 56.749 56.400 0.032 0.000 0.851 143 E CB 0.254 30.066 29.700 0.186 0.000 0.804 143 E HN 0.553 nan 8.360 nan 0.000 0.477 144 L N 0.896 122.003 121.223 -0.194 0.000 2.334 144 L HA 0.500 4.841 4.340 0.001 0.000 0.276 144 L C 0.013 176.680 176.870 -0.338 0.000 1.014 144 L CA -1.135 53.501 54.840 -0.339 0.000 0.815 144 L CB 1.489 43.343 42.059 -0.341 0.000 1.268 144 L HN -0.030 nan 8.230 nan 0.000 0.428 145 A N 1.976 124.514 122.820 -0.471 0.000 2.448 145 A HA 0.156 4.477 4.320 0.001 0.000 0.239 145 A C 0.130 177.287 177.584 -0.712 0.000 1.080 145 A CA -0.106 51.527 52.037 -0.673 0.000 0.779 145 A CB 0.028 18.364 19.000 -1.107 0.000 1.026 145 A HN 0.804 nan 8.150 nan 0.000 0.499 146 E N 1.000 120.827 120.200 -0.622 0.000 2.069 146 E HA 0.305 4.655 4.350 0.001 0.000 0.254 146 E C -1.421 175.007 176.600 -0.288 0.000 1.088 146 E CA 0.016 56.198 56.400 -0.363 0.000 1.017 146 E CB 0.171 29.754 29.700 -0.195 0.000 1.226 146 E HN 0.564 nan 8.360 nan 0.000 0.458 147 Y N 0.232 120.484 120.300 -0.079 0.000 2.488 147 Y HA 0.351 4.902 4.550 0.001 0.000 0.325 147 Y C -1.923 173.943 175.900 -0.056 0.000 1.204 147 Y CA -3.409 54.649 58.100 -0.069 0.000 1.229 147 Y CB -0.307 38.104 38.460 -0.082 0.000 1.274 147 Y HN 0.226 nan 8.280 nan 0.000 0.493 148 P HA 0.076 nan 4.420 nan 0.000 0.262 148 P C 0.500 177.829 177.300 0.048 0.000 1.182 148 P CA 0.469 63.601 63.100 0.053 0.000 0.761 148 P CB 0.513 32.235 31.700 0.036 0.000 0.795 149 I N 2.017 122.601 120.570 0.024 0.000 2.264 149 I HA -0.258 3.912 4.170 0.001 0.000 0.248 149 I C 2.180 178.320 176.117 0.039 0.000 1.111 149 I CA 1.574 62.885 61.300 0.019 0.000 1.382 149 I CB -0.348 37.655 38.000 0.005 0.000 1.060 149 I HN 0.512 nan 8.210 nan 0.000 0.418 150 E N 0.541 120.772 120.200 0.051 0.000 2.150 150 E HA -0.165 4.185 4.350 0.001 0.000 0.193 150 E C 1.227 177.862 176.600 0.058 0.000 0.985 150 E CA 0.274 56.723 56.400 0.082 0.000 0.814 150 E CB 0.159 29.919 29.700 0.101 0.000 0.752 150 E HN 0.167 nan 8.360 nan 0.000 0.466 154 D N 1.357 121.805 120.400 0.080 0.000 2.144 154 D HA -0.122 4.518 4.640 0.001 0.000 0.199 154 D C 1.409 177.780 176.300 0.119 0.000 0.984 154 D CA 1.605 55.671 54.000 0.110 0.000 0.834 154 D CB -0.167 40.669 40.800 0.061 0.000 0.955 154 D HN 0.174 nan 8.370 nan 0.000 0.465 155 N N -0.081 118.666 118.700 0.079 0.000 2.084 155 N HA -0.134 4.606 4.740 0.001 0.000 0.190 155 N C 1.667 177.277 175.510 0.165 0.000 1.030 155 N CA 1.412 54.505 53.050 0.071 0.000 0.849 155 N CB -0.263 38.225 38.487 0.002 0.000 1.012 155 N HN 0.080 nan 8.380 nan 0.000 0.423 156 C N -0.292 119.135 119.300 0.211 0.000 2.398 156 C HA -0.122 4.338 4.460 0.001 0.000 0.276 156 C C 2.590 177.881 174.990 0.501 0.000 1.222 156 C CA 1.003 60.291 59.018 0.450 0.000 1.746 156 C CB -1.761 26.233 27.740 0.423 0.000 2.039 156 C HN 0.606 nan 8.230 nan 0.000 0.470 157 H N 0.945 120.143 119.070 0.214 0.000 2.321 157 H HA -0.025 4.531 4.556 0.001 0.000 0.300 157 H C 2.356 177.810 175.328 0.211 0.000 1.087 157 H CA 2.055 58.201 56.048 0.164 0.000 1.319 157 H CB -0.928 28.859 29.762 0.041 0.000 1.379 157 H HN 0.400 nan 8.280 nan 0.000 0.501 158 G N -0.174 108.727 108.800 0.169 0.000 2.422 158 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 158 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 158 G C 1.637 176.639 174.900 0.170 0.000 1.146 158 G CA 0.639 45.781 45.100 0.071 0.000 0.769 158 G HN 0.468 nan 8.290 nan 0.000 0.547 159 Q N -1.059 118.915 119.800 0.289 0.000 2.123 159 Q HA -0.082 4.258 4.340 0.001 0.000 0.199 159 Q C 2.203 178.524 176.000 0.536 0.000 0.966 159 Q CA 1.076 57.103 55.803 0.374 0.000 0.845 159 Q CB -0.248 28.741 28.738 0.418 0.000 0.907 159 Q HN 0.655 nan 8.270 nan 0.000 0.439 160 Y N 1.395 121.977 120.300 0.471 0.000 2.145 160 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 160 Y C 1.779 177.781 175.900 0.169 0.000 1.145 160 Y CA 1.379 59.653 58.100 0.290 0.000 1.148 160 Y CB -0.233 38.367 38.460 0.233 0.000 0.981 160 Y HN -0.012 nan 8.280 nan 0.000 0.507 161 L N -0.209 121.062 121.223 0.079 0.000 2.141 161 L HA -0.175 4.165 4.340 0.001 0.000 0.209 161 L C 2.768 179.609 176.870 -0.049 0.000 1.094 161 L CA 1.022 55.826 54.840 -0.061 0.000 0.763 161 L CB -0.911 41.147 42.059 -0.002 0.000 0.908 161 L HN 0.373 nan 8.230 nan 0.000 0.437 162 A N 0.037 122.878 122.820 0.035 0.000 1.898 162 A HA -0.101 4.220 4.320 0.001 0.000 0.216 162 A C 2.519 180.138 177.584 0.058 0.000 1.181 162 A CA 1.571 53.638 52.037 0.049 0.000 0.620 162 A CB -0.611 18.432 19.000 0.072 0.000 0.819 162 A HN 0.371 nan 8.150 nan 0.000 0.442 163 A N -0.300 122.581 122.820 0.101 0.000 1.930 163 A HA -0.050 4.270 4.320 0.001 0.000 0.217 163 A C 2.393 180.049 177.584 0.120 0.000 1.175 163 A CA 2.328 54.454 52.037 0.148 0.000 0.627 163 A CB -1.212 18.025 19.000 0.395 0.000 0.815 163 A HN 0.719 nan 8.150 nan 0.000 0.443 164 T N -2.244 112.259 114.554 -0.086 0.000 2.985 164 T HA -0.088 4.263 4.350 0.001 0.000 0.266 164 T C 1.914 176.596 174.700 -0.030 0.000 1.076 164 T CA 1.240 63.271 62.100 -0.115 0.000 1.135 164 T CB -0.217 68.409 68.868 -0.403 0.000 0.890 164 T HN 0.402 nan 8.240 nan 0.000 0.480 165 R N 0.317 120.803 120.500 -0.022 0.000 2.073 165 R HA -0.087 4.253 4.340 0.001 0.000 0.234 165 R C 2.165 178.478 176.300 0.022 0.000 1.134 165 R CA 1.526 57.625 56.100 -0.001 0.000 0.952 165 R CB -1.379 28.927 30.300 0.011 0.000 0.850 165 R HN 0.515 nan 8.270 nan 0.000 0.433 166 Y N -0.051 120.200 120.300 -0.083 0.000 2.097 166 Y HA -0.200 4.350 4.550 0.001 0.000 0.282 166 Y C 1.595 177.456 175.900 -0.064 0.000 1.152 166 Y CA 2.132 60.175 58.100 -0.094 0.000 1.136 166 Y CB -0.434 37.864 38.460 -0.271 0.000 0.975 166 Y HN 0.100 nan 8.280 nan 0.000 0.498 167 F N -1.415 118.622 119.950 0.144 0.000 2.325 167 F HA -0.095 4.432 4.527 0.001 0.000 0.299 167 F C 2.271 178.035 175.800 -0.061 0.000 1.090 167 F CA 0.875 58.912 58.000 0.063 0.000 1.392 167 F CB -0.836 38.230 39.000 0.110 0.000 1.053 167 F HN -0.105 nan 8.300 nan 0.000 0.521 168 V N -0.371 119.570 119.914 0.044 0.000 2.488 168 V HA -0.204 3.917 4.120 0.001 0.000 0.246 168 V C 1.801 177.829 176.094 -0.110 0.000 1.046 168 V CA 1.698 63.976 62.300 -0.037 0.000 1.053 168 V CB -0.424 31.368 31.823 -0.051 0.000 0.679 168 V HN 0.156 nan 8.190 nan 0.000 0.458 169 D N -0.960 119.309 120.400 -0.219 0.000 2.183 169 D HA -0.061 4.579 4.640 0.001 0.000 0.203 169 D C 0.960 176.860 176.300 -0.667 0.000 0.969 169 D CA 1.120 54.846 54.000 -0.457 0.000 0.842 169 D CB -0.122 40.308 40.800 -0.617 0.000 0.957 169 D HN 0.496 nan 8.370 nan 0.000 0.484 170 H N -0.421 118.551 119.070 -0.164 0.000 2.348 170 H HA 0.177 4.733 4.556 0.001 0.000 0.232 170 H C -1.708 173.636 175.328 0.026 0.000 1.419 170 H CA -1.345 54.618 56.048 -0.140 0.000 1.416 170 H CB 1.369 30.913 29.762 -0.364 0.000 1.510 170 H HN 0.076 nan 8.280 nan 0.000 0.507 171 P HA -0.178 nan 4.420 nan 0.000 0.220 171 P C 1.534 178.977 177.300 0.238 0.000 1.148 171 P CA 1.046 64.257 63.100 0.185 0.000 0.803 171 P CB 0.484 32.241 31.700 0.095 0.000 0.782 172 E N 1.387 121.696 120.200 0.181 0.000 2.204 172 E HA -0.179 4.171 4.350 0.001 0.000 0.194 172 E C 1.806 178.526 176.600 0.200 0.000 0.989 172 E CA 0.971 57.465 56.400 0.157 0.000 0.824 172 E CB -0.726 29.040 29.700 0.111 0.000 0.756 172 E HN 0.275 nan 8.360 nan 0.000 0.477 173 R N -0.194 120.477 120.500 0.284 0.000 2.193 173 R HA 0.004 4.345 4.340 0.001 0.000 0.213 173 R C 2.146 178.754 176.300 0.512 0.000 1.055 173 R CA 1.006 57.333 56.100 0.378 0.000 0.995 173 R CB -0.443 30.075 30.300 0.363 0.000 0.893 173 R HN 0.385 nan 8.270 nan 0.000 0.459 174 W N 1.839 123.306 121.300 0.278 0.000 2.465 174 W HA -0.138 4.523 4.660 0.001 0.000 0.268 174 W C 0.544 177.010 176.519 -0.088 0.000 1.242 174 W CA 0.788 58.058 57.345 -0.125 0.000 1.248 174 W CB 0.265 29.621 29.460 -0.173 0.000 1.118 174 W HN 0.084 nan 8.180 nan 0.000 0.587 175 Q N 0.546 120.289 119.800 -0.095 0.000 2.451 175 Q HA 0.026 4.366 4.340 0.001 0.000 0.206 175 Q C 0.001 175.914 176.000 -0.144 0.000 0.947 175 Q CA 0.909 56.602 55.803 -0.184 0.000 0.937 175 Q CB -0.063 28.652 28.738 -0.039 0.000 1.025 175 Q HN 0.481 nan 8.270 nan 0.000 0.511 176 Q N -0.411 119.358 119.800 -0.052 0.000 2.368 176 Q HA 0.471 4.811 4.340 0.001 0.000 0.256 176 Q C 0.548 176.546 176.000 -0.003 0.000 0.980 176 Q CA -0.187 55.627 55.803 0.019 0.000 0.887 176 Q CB 1.566 30.385 28.738 0.134 0.000 1.221 176 Q HN 0.098 nan 8.270 nan 0.000 0.458 177 A N 2.565 125.354 122.820 -0.051 0.000 1.948 177 A HA -0.274 4.046 4.320 0.001 0.000 0.220 177 A C 1.787 179.411 177.584 0.067 0.000 1.177 177 A CA 1.835 53.830 52.037 -0.069 0.000 0.636 177 A CB -0.611 18.346 19.000 -0.072 0.000 0.815 177 A HN 0.948 nan 8.150 nan 0.000 0.449 178 H N -0.406 118.700 119.070 0.060 0.000 2.387 178 H HA -0.101 4.456 4.556 0.001 0.000 0.299 178 H C 1.753 177.197 175.328 0.192 0.000 1.090 178 H CA 1.672 57.787 56.048 0.110 0.000 1.332 178 H CB 0.053 29.869 29.762 0.090 0.000 1.386 178 H HN 0.515 nan 8.280 nan 0.000 0.516 179 E N 0.845 121.135 120.200 0.149 0.000 2.047 179 E HA -0.122 4.228 4.350 0.001 0.000 0.191 179 E C 2.532 179.419 176.600 0.479 0.000 0.987 179 E CA 0.452 57.031 56.400 0.297 0.000 0.799 179 E CB -0.137 29.900 29.700 0.562 0.000 0.752 179 E HN 0.550 nan 8.360 nan 0.000 0.449 180 R N 0.631 121.360 120.500 0.382 0.000 2.073 180 R HA -0.046 4.294 4.340 0.001 0.000 0.234 180 R C 2.599 179.287 176.300 0.647 0.000 1.134 180 R CA 1.315 57.694 56.100 0.465 0.000 0.952 180 R CB -0.334 29.898 30.300 -0.114 0.000 0.850 180 R HN 0.016 nan 8.270 nan 0.000 0.433 181 S N 0.873 116.794 115.700 0.368 0.000 2.368 181 S HA -0.144 4.326 4.470 0.001 0.000 0.225 181 S C 2.094 176.902 174.600 0.346 0.000 1.030 181 S CA 1.269 59.706 58.200 0.395 0.000 0.999 181 S CB -0.179 63.149 63.200 0.213 0.000 0.844 181 S HN 0.483 nan 8.310 nan 0.000 0.459 182 A N 1.737 124.664 122.820 0.178 0.000 1.933 182 A HA -0.116 4.204 4.320 0.001 0.000 0.218 182 A C 2.373 180.073 177.584 0.194 0.000 1.175 182 A CA 2.008 54.099 52.037 0.090 0.000 0.628 182 A CB -0.985 17.963 19.000 -0.087 0.000 0.814 182 A HN 0.629 nan 8.150 nan 0.000 0.444 183 S N -1.098 114.839 115.700 0.396 0.000 2.368 183 S HA -0.183 4.288 4.470 0.001 0.000 0.225 183 S C 1.859 176.679 174.600 0.366 0.000 1.030 183 S CA 1.500 60.013 58.200 0.522 0.000 0.999 183 S CB -0.738 63.037 63.200 0.960 0.000 0.844 183 S HN 0.537 nan 8.310 nan 0.000 0.459 184 F N 3.085 123.164 119.950 0.216 0.000 2.171 184 F HA 0.170 4.697 4.527 0.001 0.000 0.300 184 F C 2.521 178.282 175.800 -0.064 0.000 1.090 184 F CA 0.582 58.406 58.000 -0.293 0.000 1.293 184 F CB -0.998 37.922 39.000 -0.135 0.000 1.013 184 F HN 0.305 nan 8.300 nan 0.000 0.486 185 A N 0.592 123.404 122.820 -0.014 0.000 1.908 185 A HA -0.169 4.152 4.320 0.001 0.000 0.218 185 A C 2.298 179.808 177.584 -0.123 0.000 1.181 185 A CA 1.946 53.946 52.037 -0.062 0.000 0.627 185 A CB -1.223 17.812 19.000 0.059 0.000 0.818 185 A HN 0.478 nan 8.150 nan 0.000 0.445 186 L N -2.176 118.997 121.223 -0.085 0.000 2.046 186 L HA -0.147 4.194 4.340 0.001 0.000 0.208 186 L C 2.447 179.222 176.870 -0.159 0.000 1.077 186 L CA 1.607 56.395 54.840 -0.086 0.000 0.747 186 L CB -0.507 41.537 42.059 -0.026 0.000 0.896 186 L HN 0.524 nan 8.230 nan 0.000 0.432 187 F N -0.358 119.307 119.950 -0.475 0.000 2.051 187 F HA -0.289 4.238 4.527 0.001 0.000 0.296 187 F C 2.360 177.867 175.800 -0.488 0.000 1.122 187 F CA 1.588 59.218 58.000 -0.616 0.000 1.201 187 F CB -0.567 37.655 39.000 -1.296 0.000 0.978 187 F HN 0.145 nan 8.300 nan 0.000 0.472 188 W N 1.491 122.253 121.300 -0.896 0.000 2.355 188 W HA -0.241 4.419 4.660 0.001 0.000 0.309 188 W C 1.811 178.040 176.519 -0.483 0.000 1.206 188 W CA 1.724 58.586 57.345 -0.806 0.000 1.284 188 W CB -0.639 28.260 29.460 -0.935 0.000 1.145 188 W HN 0.061 nan 8.180 nan 0.000 0.502 189 N N 0.909 119.437 118.700 -0.285 0.000 2.381 189 N HA -0.069 4.671 4.740 0.001 0.000 0.182 189 N C 0.952 176.304 175.510 -0.263 0.000 1.025 189 N CA 1.185 54.099 53.050 -0.227 0.000 0.888 189 N CB -0.774 37.660 38.487 -0.089 0.000 0.965 189 N HN 0.010 nan 8.380 nan 0.000 0.438 193 V N 0.043 119.812 119.914 -0.241 0.000 2.872 193 V HA 0.628 4.749 4.120 0.001 0.000 0.307 193 V C 0.431 176.469 176.094 -0.093 0.000 1.072 193 V CA -0.089 62.111 62.300 -0.166 0.000 1.148 193 V CB 0.214 31.961 31.823 -0.127 0.000 0.954 193 V HN 0.973 nan 8.190 nan 0.000 0.490 194 R N 0.000 120.460 120.500 -0.066 0.000 2.786 194 R HA 0.000 4.340 4.340 0.001 0.000 0.208 194 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 194 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535