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 1cdj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLA 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.639 176.600 0.065 0.000 0.988 1 K CA 0.000 56.317 56.287 0.051 0.000 0.838 1 K CB 0.000 32.530 32.500 0.050 0.000 1.064 2 K N 1.812 122.259 120.400 0.079 0.000 2.320 2 K HA 0.030 4.351 4.320 0.000 0.000 0.269 2 K C -0.838 175.820 176.600 0.097 0.000 1.182 2 K CA 0.060 56.403 56.287 0.093 0.000 1.190 2 K CB -0.056 32.517 32.500 0.121 0.000 0.850 2 K HN 0.173 nan 8.250 nan 0.000 0.467 3 V N 4.569 124.533 119.914 0.083 0.000 2.432 3 V HA 0.229 4.350 4.120 0.000 0.000 0.275 3 V C 0.001 176.145 176.094 0.084 0.000 1.043 3 V CA -0.645 61.705 62.300 0.083 0.000 0.925 3 V CB 1.518 33.389 31.823 0.080 0.000 0.985 3 V HN 0.337 nan 8.190 nan 0.000 0.466 4 V N 6.516 126.480 119.914 0.083 0.000 2.623 4 V HA 0.471 4.591 4.120 0.000 0.000 0.304 4 V C -0.763 175.368 176.094 0.061 0.000 1.054 4 V CA -0.582 61.760 62.300 0.070 0.000 0.882 4 V CB 1.880 33.740 31.823 0.062 0.000 1.002 4 V HN 0.572 nan 8.190 nan 0.000 0.424 5 L N 3.939 125.207 121.223 0.075 0.000 2.317 5 L HA 0.911 5.252 4.340 0.000 0.000 0.281 5 L C 0.683 177.596 176.870 0.073 0.000 1.024 5 L CA 0.380 55.276 54.840 0.094 0.000 0.810 5 L CB 1.688 43.888 42.059 0.235 0.000 1.240 5 L HN 0.766 nan 8.230 nan 0.000 0.427 6 G N 1.506 110.343 108.800 0.060 0.000 2.600 6 G HA2 0.700 4.660 3.960 0.000 0.000 0.303 6 G HA3 0.700 4.660 3.960 0.000 0.000 0.303 6 G C -1.176 173.802 174.900 0.131 0.000 1.253 6 G CA -0.679 44.452 45.100 0.053 0.000 0.974 6 G HN 0.444 nan 8.290 nan 0.000 0.483 7 K N 1.095 121.555 120.400 0.100 0.000 2.274 7 K HA 0.284 4.605 4.320 0.000 0.000 0.262 7 K C -0.069 176.656 176.600 0.209 0.000 0.961 7 K CA -0.807 55.608 56.287 0.214 0.000 0.833 7 K CB 2.167 34.655 32.500 -0.020 0.000 1.102 7 K HN 0.294 nan 8.250 nan 0.000 0.436 8 K N 1.804 122.364 120.400 0.267 0.000 2.466 8 K HA -0.097 4.223 4.320 0.000 0.000 0.278 8 K C 0.652 177.324 176.600 0.119 0.000 1.048 8 K CA 1.557 57.933 56.287 0.149 0.000 1.088 8 K CB 0.135 32.703 32.500 0.115 0.000 0.884 8 K HN 0.943 nan 8.250 nan 0.000 0.478 9 G N 4.241 113.084 108.800 0.072 0.000 2.424 9 G HA2 -0.228 3.733 3.960 0.000 0.000 0.207 9 G HA3 -0.228 3.733 3.960 0.000 0.000 0.207 9 G C -0.129 174.793 174.900 0.035 0.000 1.061 9 G CA 0.035 45.165 45.100 0.051 0.000 0.657 9 G HN 0.657 nan 8.290 nan 0.000 0.508 10 D N 1.124 121.547 120.400 0.039 0.000 2.387 10 D HA 0.585 5.225 4.640 0.000 0.000 0.251 10 D C 0.678 176.977 176.300 -0.002 0.000 1.141 10 D CA 0.492 54.500 54.000 0.014 0.000 0.987 10 D CB 0.858 41.662 40.800 0.007 0.000 1.116 10 D HN 0.174 nan 8.370 nan 0.000 0.491 11 T N -0.136 114.408 114.554 -0.016 0.000 2.874 11 T HA 0.569 4.919 4.350 0.000 0.000 0.281 11 T C -0.251 174.423 174.700 -0.042 0.000 0.994 11 T CA -0.717 61.363 62.100 -0.033 0.000 1.015 11 T CB 0.986 69.833 68.868 -0.036 0.000 1.028 11 T HN 0.244 nan 8.240 nan 0.000 0.523 12 V N -0.809 119.067 119.914 -0.064 0.000 3.159 12 V HA 0.800 4.921 4.120 0.000 0.000 0.308 12 V C -1.066 174.967 176.094 -0.102 0.000 1.190 12 V CA -1.170 61.087 62.300 -0.072 0.000 1.037 12 V CB 2.104 33.881 31.823 -0.076 0.000 1.060 12 V HN 0.912 nan 8.190 nan 0.000 0.437 13 E N 1.289 121.434 120.200 -0.091 0.000 2.281 13 E HA 0.639 4.990 4.350 0.000 0.000 0.266 13 E C -1.606 174.939 176.600 -0.091 0.000 0.893 13 E CA -0.616 55.719 56.400 -0.107 0.000 0.798 13 E CB 1.725 31.385 29.700 -0.067 0.000 1.245 13 E HN 0.778 nan 8.360 nan 0.000 0.410 14 L N 2.307 123.434 121.223 -0.160 0.000 2.416 14 L HA 0.544 4.884 4.340 0.000 0.000 0.262 14 L C 0.266 177.168 176.870 0.053 0.000 1.093 14 L CA -0.768 54.032 54.840 -0.065 0.000 0.801 14 L CB 1.713 43.667 42.059 -0.174 0.000 1.191 14 L HN 0.499 nan 8.230 nan 0.000 0.459 15 T N -0.018 114.660 114.554 0.208 0.000 2.855 15 T HA 0.381 4.731 4.350 0.000 0.000 0.281 15 T C -1.001 173.950 174.700 0.418 0.000 1.007 15 T CA -0.349 61.904 62.100 0.255 0.000 1.009 15 T CB 1.342 70.299 68.868 0.147 0.000 0.983 15 T HN 0.631 nan 8.240 nan 0.000 0.455 16 c N 3.888 122.728 118.600 0.399 0.000 2.781 16 c HA 0.589 5.160 4.570 0.000 0.000 0.348 16 c C -0.306 173.946 174.090 0.271 0.000 1.051 16 c CA -0.343 56.189 56.329 0.338 0.000 1.347 16 c CB -0.737 42.016 42.510 0.405 0.000 1.846 16 c HN 0.942 nan 8.230 nan 0.000 0.473 17 T N 4.511 119.168 114.554 0.172 0.000 2.823 17 T HA 0.747 5.097 4.350 0.000 0.000 0.279 17 T C 0.278 175.066 174.700 0.148 0.000 0.998 17 T CA -0.130 62.046 62.100 0.127 0.000 0.994 17 T CB 1.689 70.595 68.868 0.063 0.000 0.960 17 T HN 0.998 nan 8.240 nan 0.000 0.448 18 A N 1.585 124.525 122.820 0.199 0.000 2.256 18 A HA 0.686 5.006 4.320 0.000 0.000 0.318 18 A C 0.822 178.460 177.584 0.090 0.000 1.103 18 A CA -0.714 51.429 52.037 0.176 0.000 0.860 18 A CB 0.595 19.792 19.000 0.328 0.000 1.182 18 A HN 0.847 nan 8.150 nan 0.000 0.501 19 S N -0.513 115.222 115.700 0.058 0.000 2.663 19 S HA 0.263 4.733 4.470 0.000 0.000 0.243 19 S C 0.335 174.953 174.600 0.030 0.000 1.009 19 S CA -0.406 57.815 58.200 0.034 0.000 0.988 19 S CB -0.003 63.208 63.200 0.019 0.000 0.896 19 S HN 0.620 nan 8.310 nan 0.000 0.502 20 Q N 2.365 122.192 119.800 0.045 0.000 2.500 20 Q HA 0.484 4.824 4.340 0.000 0.000 0.173 20 Q C -0.104 175.918 176.000 0.037 0.000 1.079 20 Q CA -0.257 55.569 55.803 0.038 0.000 0.960 20 Q CB 0.182 28.949 28.738 0.049 0.000 2.832 20 Q HN 0.376 nan 8.270 nan 0.000 0.476 21 K N 0.705 121.128 120.400 0.037 0.000 2.263 21 K HA 0.241 4.561 4.320 0.000 0.000 0.272 21 K C -1.001 175.629 176.600 0.050 0.000 1.033 21 K CA -0.574 55.732 56.287 0.032 0.000 0.884 21 K CB 0.548 33.062 32.500 0.023 0.000 1.107 21 K HN 0.080 nan 8.250 nan 0.000 0.460 22 K N 2.436 122.862 120.400 0.044 0.000 2.558 22 K HA -0.162 4.158 4.320 0.000 0.000 0.269 22 K C -0.771 175.878 176.600 0.082 0.000 0.999 22 K CA 1.537 57.854 56.287 0.050 0.000 1.103 22 K CB -0.338 32.175 32.500 0.021 0.000 0.800 22 K HN 0.917 nan 8.250 nan 0.000 0.475 23 S N 0.708 116.479 115.700 0.119 0.000 3.416 23 S HA -0.146 4.325 4.470 0.000 0.000 0.534 23 S C 0.050 174.779 174.600 0.215 0.000 0.664 23 S CA 0.571 58.889 58.200 0.196 0.000 1.377 23 S CB -1.945 61.343 63.200 0.147 0.000 1.037 23 S HN 0.666 nan 8.310 nan 0.000 0.845 24 I N -1.603 119.147 120.570 0.300 0.000 3.567 24 I HA 0.746 4.916 4.170 0.000 0.000 0.302 24 I C -0.028 176.107 176.117 0.031 0.000 1.158 24 I CA -1.484 59.891 61.300 0.125 0.000 1.027 24 I CB 0.901 38.932 38.000 0.052 0.000 1.363 24 I HN 0.579 nan 8.210 nan 0.000 0.480 25 Q N 1.696 121.457 119.800 -0.064 0.000 2.286 25 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 25 Q C -1.161 174.686 176.000 -0.254 0.000 1.028 25 Q CA 0.379 56.100 55.803 -0.137 0.000 0.901 25 Q CB 0.149 28.805 28.738 -0.136 0.000 1.183 25 Q HN 0.520 nan 8.270 nan 0.000 0.392 26 F N 1.472 121.093 119.950 -0.549 0.000 2.779 26 F HA 0.774 5.301 4.527 0.000 0.000 0.316 26 F C -1.781 173.767 175.800 -0.421 0.000 1.164 26 F CA -1.069 56.529 58.000 -0.670 0.000 0.924 26 F CB 1.136 39.477 39.000 -1.099 0.000 1.348 26 F HN 0.676 nan 8.300 nan 0.000 0.467 27 H N -1.987 116.631 119.070 -0.753 0.000 3.060 27 H HA 0.490 5.046 4.556 0.000 0.000 0.330 27 H C -2.650 172.527 175.328 -0.251 0.000 1.305 27 H CA -2.088 53.580 56.048 -0.635 0.000 1.209 27 H CB 0.433 29.938 29.762 -0.429 0.000 1.913 27 H HN 0.900 nan 8.280 nan 0.000 0.534 28 W N 1.589 122.943 121.300 0.091 0.000 2.606 28 W HA 0.739 5.399 4.660 0.000 0.000 0.332 28 W C -0.319 176.205 176.519 0.009 0.000 1.052 28 W CA -0.365 57.062 57.345 0.137 0.000 1.223 28 W CB 2.069 31.634 29.460 0.175 0.000 1.383 28 W HN 0.656 nan 8.180 nan 0.000 0.524 29 K N 1.668 122.243 120.400 0.293 0.000 2.430 29 K HA 0.385 4.705 4.320 0.000 0.000 0.268 29 K C -0.582 176.175 176.600 0.261 0.000 1.043 29 K CA -1.161 55.211 56.287 0.141 0.000 0.899 29 K CB 1.497 33.964 32.500 -0.055 0.000 1.472 29 K HN 0.471 nan 8.250 nan 0.000 0.451 30 N N -0.987 117.771 118.700 0.098 0.000 2.563 30 N HA 0.107 4.847 4.740 0.000 0.000 0.288 30 N C 0.610 176.051 175.510 -0.115 0.000 1.246 30 N CA -0.424 52.570 53.050 -0.093 0.000 0.946 30 N CB 0.556 38.984 38.487 -0.099 0.000 1.213 30 N HN 0.553 nan 8.380 nan 0.000 0.578 31 S N 0.209 115.792 115.700 -0.194 0.000 2.389 31 S HA -0.274 4.196 4.470 0.000 0.000 0.231 31 S C 0.769 175.325 174.600 -0.073 0.000 1.052 31 S CA 1.719 59.846 58.200 -0.121 0.000 1.053 31 S CB -0.811 62.311 63.200 -0.131 0.000 0.886 31 S HN 0.726 nan 8.310 nan 0.000 0.456 32 N N 1.076 119.735 118.700 -0.068 0.000 2.314 32 N HA 0.291 5.031 4.740 0.000 0.000 0.200 32 N C 0.038 175.523 175.510 -0.043 0.000 1.135 32 N CA 0.198 53.219 53.050 -0.048 0.000 0.835 32 N CB -0.046 38.417 38.487 -0.041 0.000 0.989 32 N HN 0.404 nan 8.380 nan 0.000 0.478 33 Q N -1.049 118.722 119.800 -0.048 0.000 2.460 33 Q HA -0.162 4.178 4.340 0.000 0.000 0.248 33 Q C -0.947 175.010 176.000 -0.071 0.000 0.847 33 Q CA 0.611 56.377 55.803 -0.061 0.000 1.214 33 Q CB -1.715 26.993 28.738 -0.051 0.000 1.523 33 Q HN 0.486 nan 8.270 nan 0.000 0.602 34 I N 1.284 121.824 120.570 -0.050 0.000 2.337 34 I HA 0.104 4.274 4.170 0.000 0.000 0.291 34 I C 0.629 176.716 176.117 -0.051 0.000 1.046 34 I CA -0.204 61.070 61.300 -0.043 0.000 1.324 34 I CB 0.845 38.835 38.000 -0.018 0.000 1.409 34 I HN -0.039 nan 8.210 nan 0.000 0.494 35 K N 5.321 125.665 120.400 -0.094 0.000 2.451 35 K HA 0.164 4.484 4.320 0.000 0.000 0.280 35 K C 0.743 177.325 176.600 -0.030 0.000 1.020 35 K CA 0.219 56.430 56.287 -0.127 0.000 1.008 35 K CB 0.932 33.317 32.500 -0.191 0.000 0.917 35 K HN 0.586 nan 8.250 nan 0.000 0.478 36 I N 3.138 123.723 120.570 0.026 0.000 2.685 36 I HA -0.019 4.151 4.170 0.000 0.000 0.251 36 I C -0.002 176.157 176.117 0.071 0.000 1.102 36 I CA 0.337 61.685 61.300 0.080 0.000 1.442 36 I CB 0.209 38.301 38.000 0.153 0.000 1.194 36 I HN 0.449 nan 8.210 nan 0.000 0.448 37 L N -2.448 118.829 121.223 0.090 0.000 2.653 37 L HA 0.888 5.229 4.340 0.000 0.000 0.257 37 L C -0.585 176.252 176.870 -0.056 0.000 0.969 37 L CA -0.483 54.402 54.840 0.075 0.000 0.869 37 L CB 1.253 43.409 42.059 0.161 0.000 1.439 37 L HN 0.007 nan 8.230 nan 0.000 0.414 38 G N 0.234 108.922 108.800 -0.187 0.000 3.319 38 G HA2 0.476 4.436 3.960 0.000 0.000 0.158 38 G HA3 0.476 4.436 3.960 0.000 0.000 0.158 38 G C -1.638 172.971 174.900 -0.485 0.000 1.205 38 G CA 0.131 44.837 45.100 -0.657 0.000 1.252 38 G HN 1.130 nan 8.290 nan 0.000 0.668 39 N N 0.541 119.052 118.700 -0.315 0.000 2.616 39 N HA 0.119 4.859 4.740 0.000 0.000 0.281 39 N C -1.289 174.222 175.510 0.001 0.000 1.145 39 N CA -0.500 52.499 53.050 -0.085 0.000 0.919 39 N CB 1.830 40.231 38.487 -0.143 0.000 1.509 39 N HN 0.539 nan 8.380 nan 0.000 0.537 40 Q N 2.234 122.094 119.800 0.099 0.000 2.431 40 Q HA 0.310 4.650 4.340 0.000 0.000 0.234 40 Q C 0.994 177.075 176.000 0.135 0.000 1.203 40 Q CA 1.043 56.907 55.803 0.101 0.000 0.902 40 Q CB -0.509 28.306 28.738 0.127 0.000 1.455 40 Q HN 0.884 nan 8.270 nan 0.000 0.515 41 G N 3.006 111.850 108.800 0.073 0.000 3.099 41 G HA2 -0.473 3.488 3.960 0.000 0.000 0.331 41 G HA3 -0.473 3.488 3.960 0.000 0.000 0.331 41 G C 0.746 175.683 174.900 0.063 0.000 1.216 41 G CA 0.832 45.970 45.100 0.064 0.000 0.977 41 G HN 0.912 nan 8.290 nan 0.000 0.600 42 S N -0.003 115.712 115.700 0.024 0.000 2.517 42 S HA 0.612 5.083 4.470 0.000 0.000 0.214 42 S C 0.718 175.159 174.600 -0.264 0.000 0.991 42 S CA 0.651 58.752 58.200 -0.165 0.000 0.906 42 S CB 0.159 63.115 63.200 -0.407 0.000 0.789 42 S HN 0.514 nan 8.310 nan 0.000 0.513 43 F N 0.699 120.812 119.950 0.272 0.000 2.631 43 F HA 0.577 5.105 4.527 0.000 0.000 0.350 43 F C 0.072 176.133 175.800 0.434 0.000 1.080 43 F CA -1.572 56.624 58.000 0.328 0.000 1.026 43 F CB 0.669 39.779 39.000 0.182 0.000 1.347 43 F HN -0.032 nan 8.300 nan 0.000 0.501 44 L N 1.099 122.733 121.223 0.686 0.000 2.334 44 L HA 0.539 4.880 4.340 0.000 0.000 0.277 44 L C -0.988 176.076 176.870 0.323 0.000 1.075 44 L CA 0.185 55.384 54.840 0.600 0.000 0.804 44 L CB 1.008 43.489 42.059 0.704 0.000 1.174 44 L HN 0.648 nan 8.230 nan 0.000 0.438 45 T N 5.462 120.143 114.554 0.212 0.000 2.906 45 T HA 0.394 4.744 4.350 0.000 0.000 0.302 45 T C -0.543 174.209 174.700 0.087 0.000 1.002 45 T CA -0.637 61.535 62.100 0.122 0.000 0.988 45 T CB 1.126 70.037 68.868 0.071 0.000 0.972 45 T HN 0.505 nan 8.240 nan 0.000 0.447 46 K N 2.049 122.499 120.400 0.084 0.000 2.185 46 K HA 0.599 4.919 4.320 0.000 0.000 0.269 46 K C 1.127 177.750 176.600 0.039 0.000 0.987 46 K CA -0.938 55.389 56.287 0.065 0.000 0.865 46 K CB 1.899 34.441 32.500 0.071 0.000 1.090 46 K HN 0.619 nan 8.250 nan 0.000 0.450 47 G N 2.878 111.693 108.800 0.025 0.000 2.311 47 G HA2 -0.020 3.940 3.960 0.000 0.000 0.274 47 G HA3 -0.020 3.940 3.960 0.000 0.000 0.274 47 G C -1.535 173.375 174.900 0.017 0.000 1.511 47 G CA -0.035 45.073 45.100 0.013 0.000 1.041 47 G HN 0.501 nan 8.290 nan 0.000 0.527 48 P HA 0.233 nan 4.420 nan 0.000 0.310 48 P C 0.152 177.461 177.300 0.014 0.000 1.351 48 P CA -0.302 62.806 63.100 0.012 0.000 1.116 48 P CB 0.702 32.407 31.700 0.008 0.000 1.589 49 S N 0.983 116.694 115.700 0.017 0.000 2.564 49 S HA 0.002 4.472 4.470 0.000 0.000 0.263 49 S C 1.305 175.920 174.600 0.024 0.000 1.378 49 S CA -0.002 58.212 58.200 0.022 0.000 0.996 49 S CB 0.478 63.699 63.200 0.034 0.000 0.881 49 S HN -0.023 nan 8.310 nan 0.000 0.555 50 K N -0.151 120.264 120.400 0.027 0.000 2.520 50 K HA 0.061 4.382 4.320 0.000 0.000 0.197 50 K C 1.071 177.687 176.600 0.027 0.000 1.043 50 K CA 0.708 57.010 56.287 0.025 0.000 0.944 50 K CB -0.269 32.246 32.500 0.025 0.000 0.770 50 K HN 0.427 nan 8.250 nan 0.000 0.480 51 L N 0.006 121.248 121.223 0.032 0.000 2.858 51 L HA 0.085 4.425 4.340 0.000 0.000 0.251 51 L C 1.580 178.460 176.870 0.016 0.000 1.149 51 L CA -0.151 54.703 54.840 0.024 0.000 0.955 51 L CB 0.038 42.118 42.059 0.034 0.000 1.289 51 L HN 0.234 nan 8.230 nan 0.000 0.542 52 N N 1.316 120.029 118.700 0.021 0.000 2.043 52 N HA -0.238 4.502 4.740 0.000 0.000 0.193 52 N C 0.842 176.362 175.510 0.017 0.000 1.037 52 N CA 2.142 55.205 53.050 0.021 0.000 0.851 52 N CB 0.053 38.554 38.487 0.023 0.000 1.027 52 N HN 0.433 nan 8.380 nan 0.000 0.422 53 D N -0.069 120.339 120.400 0.013 0.000 2.379 53 D HA -0.141 4.499 4.640 0.000 0.000 0.243 53 D C 0.934 177.237 176.300 0.005 0.000 1.088 53 D CA 0.518 54.523 54.000 0.009 0.000 0.925 53 D CB -0.348 40.457 40.800 0.008 0.000 0.888 53 D HN 0.642 nan 8.370 nan 0.000 0.529 54 R N -1.937 118.564 120.500 0.001 0.000 2.471 54 R HA 0.504 4.845 4.340 0.000 0.000 0.326 54 R C 0.128 176.414 176.300 -0.023 0.000 0.875 54 R CA -0.392 55.702 56.100 -0.009 0.000 1.102 54 R CB 0.121 30.415 30.300 -0.010 0.000 1.749 54 R HN 0.060 nan 8.270 nan 0.000 0.487 55 A N 0.917 123.727 122.820 -0.018 0.000 2.282 55 A HA 0.708 5.029 4.320 0.000 0.000 0.319 55 A C -0.958 176.623 177.584 -0.005 0.000 1.121 55 A CA -0.157 51.858 52.037 -0.036 0.000 0.836 55 A CB 1.280 20.265 19.000 -0.026 0.000 1.146 55 A HN 0.207 nan 8.150 nan 0.000 0.494 56 D N -1.711 118.686 120.400 -0.005 0.000 2.992 56 D HA 0.633 5.273 4.640 0.000 0.000 0.349 56 D C -0.764 175.595 176.300 0.098 0.000 1.393 56 D CA 0.494 54.525 54.000 0.052 0.000 0.887 56 D CB 1.389 42.202 40.800 0.022 0.000 1.447 56 D HN 0.659 nan 8.370 nan 0.000 0.524 57 S N -1.066 114.728 115.700 0.156 0.000 2.727 57 S HA 0.671 5.141 4.470 0.000 0.000 0.278 57 S C -1.748 172.913 174.600 0.102 0.000 1.186 57 S CA -0.587 57.765 58.200 0.253 0.000 0.836 57 S CB 1.242 64.842 63.200 0.667 0.000 1.186 57 S HN 0.411 nan 8.310 nan 0.000 0.499 58 R N 1.227 121.754 120.500 0.046 0.000 2.607 58 R HA 0.359 4.699 4.340 0.000 0.000 0.278 58 R C 1.201 177.107 176.300 -0.657 0.000 1.637 58 R CA -0.395 55.577 56.100 -0.213 0.000 1.325 58 R CB 0.263 30.485 30.300 -0.130 0.000 1.211 58 R HN 0.706 nan 8.270 nan 0.000 0.565 59 R N 0.617 120.411 120.500 -1.177 0.000 2.293 59 R HA -0.028 4.312 4.340 0.000 0.000 0.219 59 R C 0.327 176.025 176.300 -1.003 0.000 1.091 59 R CA 1.469 56.260 56.100 -2.181 0.000 1.004 59 R CB 0.064 29.160 30.300 -2.006 0.000 0.865 59 R HN 0.268 nan 8.270 nan 0.000 0.469 60 S N 1.352 116.709 115.700 -0.571 0.000 2.461 60 S HA 0.067 4.538 4.470 0.000 0.000 0.228 60 S C 1.794 176.246 174.600 -0.247 0.000 1.005 60 S CA 0.592 58.607 58.200 -0.308 0.000 0.942 60 S CB -0.047 63.026 63.200 -0.212 0.000 0.776 60 S HN 0.262 nan 8.310 nan 0.000 0.514 61 L N -0.317 120.729 121.223 -0.295 0.000 2.446 61 L HA 0.132 4.472 4.340 0.000 0.000 0.219 61 L C 0.142 176.913 176.870 -0.166 0.000 1.116 61 L CA -0.046 54.676 54.840 -0.196 0.000 0.844 61 L CB -0.181 41.776 42.059 -0.170 0.000 0.970 61 L HN 0.371 nan 8.230 nan 0.000 0.457 62 W N 1.795 122.922 121.300 -0.288 0.000 2.160 62 W HA 0.159 4.819 4.660 0.000 0.000 0.464 62 W C 0.632 177.057 176.519 -0.157 0.000 0.914 62 W CA -0.114 57.042 57.345 -0.315 0.000 1.742 62 W CB -0.596 28.832 29.460 -0.053 0.000 1.780 62 W HN 0.166 nan 8.180 nan 0.000 0.307 63 D N 0.074 120.469 120.400 -0.008 0.000 1.356 63 D HA -0.131 4.509 4.640 0.000 0.000 0.782 63 D C 0.702 176.977 176.300 -0.042 0.000 0.612 63 D CA 0.376 54.373 54.000 -0.006 0.000 1.278 63 D CB -0.306 40.476 40.800 -0.029 0.000 1.260 63 D HN 0.232 nan 8.370 nan 0.000 0.451 64 Q N 0.361 120.106 119.800 -0.092 0.000 2.201 64 Q HA 0.525 4.865 4.340 0.000 0.000 0.236 64 Q C 0.911 176.838 176.000 -0.122 0.000 0.857 64 Q CA 0.365 56.117 55.803 -0.086 0.000 1.025 64 Q CB 1.124 29.815 28.738 -0.079 0.000 1.124 64 Q HN 0.372 nan 8.270 nan 0.000 0.473 65 G N 1.019 109.713 108.800 -0.176 0.000 2.148 65 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 65 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 65 G C -0.200 174.453 174.900 -0.412 0.000 0.981 65 G CA -0.137 44.846 45.100 -0.195 0.000 0.670 65 G HN 0.412 nan 8.290 nan 0.000 0.528 66 N N -0.497 117.824 118.700 -0.631 0.000 2.342 66 N HA 0.652 5.392 4.740 0.000 0.000 0.293 66 N C -1.270 173.768 175.510 -0.787 0.000 1.026 66 N CA -0.419 52.325 53.050 -0.511 0.000 0.857 66 N CB 0.900 39.274 38.487 -0.188 0.000 1.256 66 N HN 0.024 nan 8.380 nan 0.000 0.484 67 F N 2.818 122.770 119.950 0.003 0.000 2.691 67 F HA 0.375 4.902 4.527 0.000 0.000 0.371 67 F C -2.044 173.929 175.800 0.288 0.000 1.159 67 F CA -1.611 56.331 58.000 -0.096 0.000 1.174 67 F CB 1.454 39.915 39.000 -0.898 0.000 1.419 67 F HN 0.190 nan 8.300 nan 0.000 0.514 68 P HA 0.304 nan 4.420 nan 0.000 0.279 68 P C -0.989 176.284 177.300 -0.046 0.000 1.276 68 P CA -0.533 62.677 63.100 0.184 0.000 0.801 68 P CB 2.573 34.309 31.700 0.059 0.000 1.127 69 L N 1.442 122.359 121.223 -0.509 0.000 2.372 69 L HA 0.491 4.832 4.340 0.000 0.000 0.273 69 L C -0.756 175.857 176.870 -0.429 0.000 0.989 69 L CA -0.876 53.519 54.840 -0.741 0.000 0.841 69 L CB 0.453 41.523 42.059 -1.648 0.000 1.225 69 L HN 0.219 nan 8.230 nan 0.000 0.414 70 I N 5.627 126.056 120.570 -0.234 0.000 2.359 70 I HA 0.431 4.601 4.170 0.000 0.000 0.294 70 I C -0.398 175.622 176.117 -0.162 0.000 0.987 70 I CA -0.496 60.703 61.300 -0.169 0.000 1.225 70 I CB 1.782 39.729 38.000 -0.088 0.000 1.366 70 I HN 0.473 nan 8.210 nan 0.000 0.466 71 I N 5.712 126.187 120.570 -0.158 0.000 2.466 71 I HA 0.385 4.556 4.170 0.000 0.000 0.289 71 I C -0.258 175.812 176.117 -0.078 0.000 1.026 71 I CA -0.712 60.512 61.300 -0.127 0.000 1.078 71 I CB 1.866 39.767 38.000 -0.165 0.000 1.249 71 I HN 0.532 nan 8.210 nan 0.000 0.429 72 K N 2.716 123.086 120.400 -0.050 0.000 2.240 72 K HA 0.367 4.688 4.320 0.000 0.000 0.237 72 K C 0.103 176.692 176.600 -0.019 0.000 1.027 72 K CA -0.766 55.503 56.287 -0.031 0.000 0.937 72 K CB 0.412 32.899 32.500 -0.021 0.000 1.171 72 K HN 0.552 nan 8.250 nan 0.000 0.479 73 N N 0.722 119.418 118.700 -0.007 0.000 2.652 73 N HA -0.209 4.531 4.740 0.000 0.000 0.281 73 N C -1.431 174.082 175.510 0.005 0.000 1.084 73 N CA -0.038 53.014 53.050 0.003 0.000 0.775 73 N CB -0.689 37.800 38.487 0.004 0.000 0.923 73 N HN 0.319 nan 8.380 nan 0.000 0.558 74 L N 1.653 122.882 121.223 0.010 0.000 2.534 74 L HA 0.145 4.485 4.340 0.000 0.000 0.271 74 L C 0.825 177.710 176.870 0.025 0.000 1.178 74 L CA 1.030 55.878 54.840 0.014 0.000 0.907 74 L CB 0.496 42.568 42.059 0.021 0.000 1.164 74 L HN 0.282 nan 8.230 nan 0.000 0.482 75 K N 4.236 124.649 120.400 0.020 0.000 2.208 75 K HA 0.370 4.690 4.320 0.000 0.000 0.247 75 K C 1.311 177.922 176.600 0.017 0.000 0.953 75 K CA -0.668 55.632 56.287 0.021 0.000 0.837 75 K CB 1.918 34.429 32.500 0.019 0.000 1.131 75 K HN 0.573 nan 8.250 nan 0.000 0.431 76 I N -0.521 120.056 120.570 0.012 0.000 2.454 76 I HA -0.201 3.970 4.170 0.000 0.000 0.254 76 I C 1.698 177.810 176.117 -0.009 0.000 1.156 76 I CA 1.224 62.519 61.300 -0.007 0.000 1.433 76 I CB -0.219 37.779 38.000 -0.004 0.000 1.082 76 I HN 0.633 nan 8.210 nan 0.000 0.432 77 E N 1.004 121.207 120.200 0.006 0.000 2.418 77 E HA -0.195 4.155 4.350 0.000 0.000 0.197 77 E C 0.574 177.192 176.600 0.030 0.000 1.026 77 E CA 0.812 57.218 56.400 0.010 0.000 0.862 77 E CB -0.526 29.181 29.700 0.012 0.000 0.799 77 E HN 0.531 nan 8.360 nan 0.000 0.518 78 D N 1.319 121.746 120.400 0.045 0.000 2.363 78 D HA 0.034 4.674 4.640 0.000 0.000 0.226 78 D C -0.195 176.197 176.300 0.153 0.000 1.020 78 D CA 0.304 54.367 54.000 0.104 0.000 0.892 78 D CB 0.164 41.005 40.800 0.069 0.000 0.900 78 D HN 0.010 nan 8.370 nan 0.000 0.531 79 S N 1.649 117.384 115.700 0.059 0.000 2.513 79 S HA 0.418 4.888 4.470 0.000 0.000 0.276 79 S C -0.042 174.547 174.600 -0.018 0.000 1.254 79 S CA -0.633 57.587 58.200 0.033 0.000 1.053 79 S CB 1.373 64.540 63.200 -0.056 0.000 0.958 79 S HN 0.304 nan 8.310 nan 0.000 0.491 80 D N 0.302 120.669 120.400 -0.055 0.000 3.138 80 D HA -0.051 4.589 4.640 0.000 0.000 0.293 80 D C -1.417 174.717 176.300 -0.277 0.000 1.109 80 D CA -0.722 53.171 54.000 -0.179 0.000 0.720 80 D CB 0.175 40.833 40.800 -0.238 0.000 1.336 80 D HN 0.402 nan 8.370 nan 0.000 0.462 81 T N 0.765 115.187 114.554 -0.220 0.000 2.870 81 T HA 0.408 4.758 4.350 0.000 0.000 0.300 81 T C -0.419 174.102 174.700 -0.298 0.000 0.989 81 T CA 0.024 62.042 62.100 -0.137 0.000 1.139 81 T CB 0.041 68.877 68.868 -0.054 0.000 0.920 81 T HN 0.229 nan 8.240 nan 0.000 0.537 82 Y N 1.357 121.745 120.300 0.147 0.000 2.457 82 Y HA 0.660 5.210 4.550 0.000 0.000 0.333 82 Y C 0.054 176.095 175.900 0.234 0.000 1.119 82 Y CA -1.450 56.793 58.100 0.239 0.000 1.143 82 Y CB 1.312 39.992 38.460 0.367 0.000 1.230 82 Y HN 0.492 nan 8.280 nan 0.000 0.469 83 I N 1.569 122.325 120.570 0.310 0.000 2.582 83 I HA 0.385 4.555 4.170 0.000 0.000 0.292 83 I C -1.023 174.966 176.117 -0.213 0.000 1.066 83 I CA -0.520 60.806 61.300 0.044 0.000 1.053 83 I CB 1.836 39.839 38.000 0.005 0.000 1.241 83 I HN 0.556 nan 8.210 nan 0.000 0.421 84 c N 4.471 122.717 118.600 -0.591 0.000 2.376 84 c HA 0.651 5.221 4.570 0.000 0.000 0.335 84 c C -0.528 173.312 174.090 -0.416 0.000 1.229 84 c CA -0.129 55.636 56.329 -0.941 0.000 1.867 84 c CB 0.556 42.240 42.510 -1.377 0.000 2.319 84 c HN 0.857 nan 8.230 nan 0.000 0.515 85 E N 3.863 123.863 120.200 -0.332 0.000 2.373 85 E HA 0.330 4.680 4.350 0.000 0.000 0.251 85 E C -1.377 175.000 176.600 -0.372 0.000 0.923 85 E CA -0.269 55.956 56.400 -0.292 0.000 0.798 85 E CB 1.886 31.427 29.700 -0.266 0.000 1.303 85 E HN 0.505 nan 8.360 nan 0.000 0.412 86 V N 3.609 123.333 119.914 -0.316 0.000 2.294 86 V HA 0.123 4.243 4.120 0.000 0.000 0.272 86 V C 0.559 176.508 176.094 -0.242 0.000 1.027 86 V CA -0.236 61.845 62.300 -0.364 0.000 0.823 86 V CB 0.319 31.908 31.823 -0.389 0.000 1.030 86 V HN 0.863 nan 8.190 nan 0.000 0.457 87 E N 3.671 123.725 120.200 -0.244 0.000 3.229 87 E HA -0.342 4.009 4.350 0.000 0.000 0.354 87 E C 0.766 177.279 176.600 -0.145 0.000 1.487 87 E CA 2.018 58.318 56.400 -0.166 0.000 1.617 87 E CB -1.040 28.595 29.700 -0.108 0.000 1.768 87 E HN 0.702 nan 8.360 nan 0.000 0.497 88 D N 0.086 120.427 120.400 -0.100 0.000 2.336 88 D HA 0.051 4.691 4.640 0.000 0.000 0.229 88 D C -0.287 175.966 176.300 -0.079 0.000 1.061 88 D CA 0.510 54.461 54.000 -0.083 0.000 0.875 88 D CB 0.096 40.862 40.800 -0.058 0.000 0.904 88 D HN 0.212 nan 8.370 nan 0.000 0.525 89 Q N 1.199 120.943 119.800 -0.094 0.000 2.325 89 Q HA 0.192 4.532 4.340 0.000 0.000 0.262 89 Q C -0.899 175.037 176.000 -0.106 0.000 0.968 89 Q CA -0.482 55.272 55.803 -0.081 0.000 0.877 89 Q CB 1.111 29.812 28.738 -0.061 0.000 1.253 89 Q HN -0.014 nan 8.270 nan 0.000 0.448 90 K N 3.181 123.531 120.400 -0.084 0.000 2.123 90 K HA 0.323 4.643 4.320 0.000 0.000 0.259 90 K C -1.002 175.551 176.600 -0.079 0.000 0.960 90 K CA -0.326 55.906 56.287 -0.092 0.000 0.872 90 K CB 1.195 33.657 32.500 -0.065 0.000 1.079 90 K HN 0.611 nan 8.250 nan 0.000 0.440 91 E N 2.833 122.970 120.200 -0.105 0.000 2.343 91 E HA 0.106 4.457 4.350 0.000 0.000 0.260 91 E C -1.512 175.061 176.600 -0.045 0.000 0.908 91 E CA -0.517 55.840 56.400 -0.070 0.000 0.814 91 E CB 1.554 31.201 29.700 -0.090 0.000 1.302 91 E HN 0.482 nan 8.360 nan 0.000 0.408 92 E N 1.193 121.399 120.200 0.010 0.000 2.313 92 E HA 0.309 4.659 4.350 0.000 0.000 0.276 92 E C -0.998 175.671 176.600 0.115 0.000 1.031 92 E CA -0.165 56.267 56.400 0.053 0.000 0.857 92 E CB 1.439 31.161 29.700 0.037 0.000 1.040 92 E HN 0.122 nan 8.360 nan 0.000 0.408 93 V N 3.750 123.778 119.914 0.190 0.000 2.559 93 V HA 0.181 4.302 4.120 0.000 0.000 0.289 93 V C -0.632 175.609 176.094 0.245 0.000 1.036 93 V CA -0.901 61.544 62.300 0.242 0.000 0.887 93 V CB 1.481 33.537 31.823 0.388 0.000 1.022 93 V HN 0.587 nan 8.190 nan 0.000 0.442 94 Q N 4.343 124.239 119.800 0.159 0.000 2.279 94 Q HA 0.532 4.872 4.340 0.000 0.000 0.256 94 Q C -1.267 174.818 176.000 0.142 0.000 0.937 94 Q CA -0.428 55.453 55.803 0.130 0.000 0.933 94 Q CB 1.697 30.474 28.738 0.066 0.000 1.189 94 Q HN 0.709 nan 8.270 nan 0.000 0.417 95 L N 5.800 127.131 121.223 0.180 0.000 2.282 95 L HA 0.347 4.687 4.340 0.000 0.000 0.288 95 L C -1.392 175.496 176.870 0.029 0.000 1.033 95 L CA -0.744 54.179 54.840 0.139 0.000 0.807 95 L CB 1.083 43.292 42.059 0.251 0.000 1.209 95 L HN 0.645 nan 8.230 nan 0.000 0.423 96 L N 6.765 127.952 121.223 -0.061 0.000 2.337 96 L HA 0.343 4.683 4.340 0.000 0.000 0.269 96 L C -0.056 176.583 176.870 -0.385 0.000 1.018 96 L CA -0.416 54.264 54.840 -0.267 0.000 0.876 96 L CB 1.386 43.246 42.059 -0.332 0.000 1.236 96 L HN 0.246 nan 8.230 nan 0.000 0.436 97 V N 4.146 123.887 119.914 -0.288 0.000 2.488 97 V HA 0.330 4.451 4.120 0.000 0.000 0.277 97 V C -0.066 175.873 176.094 -0.258 0.000 1.046 97 V CA -0.117 62.080 62.300 -0.171 0.000 0.986 97 V CB 0.933 32.730 31.823 -0.044 0.000 0.989 97 V HN 0.302 nan 8.190 nan 0.000 0.475 98 F N 2.466 122.515 119.950 0.164 0.000 2.495 98 F HA 0.769 5.296 4.527 0.000 0.000 0.327 98 F C 0.670 176.592 175.800 0.204 0.000 1.103 98 F CA -0.923 57.185 58.000 0.180 0.000 0.949 98 F CB 2.183 41.346 39.000 0.271 0.000 1.142 98 F HN 0.514 nan 8.300 nan 0.000 0.457 99 G N 3.258 112.160 108.800 0.170 0.000 2.644 99 G HA2 0.569 4.529 3.960 0.000 0.000 0.300 99 G HA3 0.569 4.529 3.960 0.000 0.000 0.300 99 G C -2.195 172.446 174.900 -0.432 0.000 1.395 99 G CA -0.521 44.527 45.100 -0.086 0.000 0.964 99 G HN 0.511 nan 8.290 nan 0.000 0.511 100 L N 3.204 123.826 121.223 -1.002 0.000 2.287 100 L HA 0.752 5.092 4.340 0.000 0.000 0.287 100 L C 0.569 177.212 176.870 -0.378 0.000 1.022 100 L CA -0.173 54.206 54.840 -0.768 0.000 0.814 100 L CB 1.602 43.021 42.059 -1.066 0.000 1.217 100 L HN 0.656 nan 8.230 nan 0.000 0.420 101 T N 1.665 116.081 114.554 -0.231 0.000 2.926 101 T HA 0.846 5.197 4.350 0.000 0.000 0.289 101 T C -0.388 174.228 174.700 -0.139 0.000 1.054 101 T CA -0.620 61.392 62.100 -0.148 0.000 1.015 101 T CB 1.716 70.517 68.868 -0.111 0.000 1.167 101 T HN 0.704 nan 8.240 nan 0.000 0.526 102 A N 1.952 124.691 122.820 -0.135 0.000 2.540 102 A HA 0.434 4.755 4.320 0.000 0.000 0.340 102 A C 0.578 178.083 177.584 -0.131 0.000 1.424 102 A CA -0.727 51.219 52.037 -0.151 0.000 0.940 102 A CB -0.600 18.286 19.000 -0.190 0.000 1.149 102 A HN 0.744 nan 8.150 nan 0.000 0.505 103 N N 2.029 120.663 118.700 -0.110 0.000 2.991 103 N HA -0.038 4.703 4.740 0.000 0.000 0.324 103 N C 0.722 176.181 175.510 -0.086 0.000 1.208 103 N CA 1.080 54.079 53.050 -0.085 0.000 1.190 103 N CB -0.070 38.374 38.487 -0.071 0.000 1.443 103 N HN 0.758 nan 8.380 nan 0.000 0.542 104 S N 0.378 116.019 115.700 -0.099 0.000 5.776 104 S HA 0.036 4.507 4.470 0.000 0.000 0.126 104 S C -0.484 174.053 174.600 -0.105 0.000 1.108 104 S CA 0.581 58.725 58.200 -0.093 0.000 1.418 104 S CB 0.118 63.251 63.200 -0.113 0.000 2.040 104 S HN 0.340 nan 8.310 nan 0.000 0.591 105 D N -0.412 119.884 120.400 -0.173 0.000 4.398 105 D HA -0.025 4.616 4.640 0.000 0.000 0.135 105 D C 0.322 176.298 176.300 -0.540 0.000 0.416 105 D CA 1.110 54.962 54.000 -0.247 0.000 0.595 105 D CB -1.481 39.233 40.800 -0.143 0.000 1.645 105 D HN 0.881 nan 8.370 nan 0.000 0.054 106 T N 0.097 114.397 114.554 -0.424 0.000 4.358 106 T HA -0.197 4.154 4.350 0.000 0.000 0.326 106 T C -0.834 173.592 174.700 -0.458 0.000 0.793 106 T CA 1.437 63.280 62.100 -0.428 0.000 1.973 106 T CB -1.669 66.998 68.868 -0.335 0.000 1.915 106 T HN 0.701 nan 8.240 nan 0.000 0.920 107 H N -1.063 117.959 119.070 -0.080 0.000 2.985 107 H HA 0.883 5.439 4.556 0.000 0.000 0.360 107 H C -0.589 174.698 175.328 -0.068 0.000 1.221 107 H CA -0.892 55.119 56.048 -0.062 0.000 1.121 107 H CB 1.526 31.264 29.762 -0.040 0.000 1.854 107 H HN 0.259 nan 8.280 nan 0.000 0.551 108 L N 0.941 122.211 121.223 0.079 0.000 2.789 108 L HA 0.250 4.590 4.340 0.000 0.000 0.258 108 L C -1.413 175.468 176.870 0.020 0.000 0.966 108 L CA -0.393 54.460 54.840 0.021 0.000 0.916 108 L CB 1.639 43.680 42.059 -0.029 0.000 1.475 108 L HN 0.430 nan 8.230 nan 0.000 0.418 109 L N 1.327 122.557 121.223 0.012 0.000 2.488 109 L HA 0.477 4.817 4.340 0.000 0.000 0.249 109 L C 0.545 177.423 176.870 0.014 0.000 1.151 109 L CA -0.062 54.785 54.840 0.012 0.000 0.806 109 L CB 0.133 42.197 42.059 0.008 0.000 1.261 109 L HN 0.558 nan 8.230 nan 0.000 0.484 110 Q N 0.913 120.722 119.800 0.016 0.000 2.513 110 Q HA 0.298 4.638 4.340 0.000 0.000 0.227 110 Q C 0.269 176.280 176.000 0.019 0.000 1.257 110 Q CA 0.711 56.526 55.803 0.021 0.000 0.915 110 Q CB -0.167 28.584 28.738 0.021 0.000 1.507 110 Q HN 0.815 nan 8.270 nan 0.000 0.543 111 G N 2.701 111.513 108.800 0.020 0.000 2.870 111 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 111 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 111 G C -0.161 174.747 174.900 0.012 0.000 0.973 111 G CA -0.403 44.707 45.100 0.018 0.000 0.807 111 G HN 0.491 nan 8.290 nan 0.000 0.573 112 Q N 1.090 120.893 119.800 0.006 0.000 2.306 112 Q HA 0.631 4.971 4.340 0.000 0.000 0.265 112 Q C 0.191 176.185 176.000 -0.010 0.000 1.022 112 Q CA -0.327 55.475 55.803 -0.002 0.000 0.853 112 Q CB 1.681 30.415 28.738 -0.007 0.000 1.327 112 Q HN 0.187 nan 8.270 nan 0.000 0.449 113 S N 2.171 117.865 115.700 -0.010 0.000 2.642 113 S HA -0.023 4.447 4.470 0.000 0.000 0.308 113 S C -0.440 174.133 174.600 -0.046 0.000 1.255 113 S CA -0.251 57.938 58.200 -0.018 0.000 1.057 113 S CB -0.089 63.102 63.200 -0.015 0.000 0.785 113 S HN 0.425 nan 8.310 nan 0.000 0.500 114 L N 6.208 127.389 121.223 -0.071 0.000 2.296 114 L HA 0.707 5.047 4.340 0.000 0.000 0.286 114 L C -0.127 176.672 176.870 -0.119 0.000 1.023 114 L CA -0.034 54.727 54.840 -0.130 0.000 0.812 114 L CB 1.359 43.277 42.059 -0.235 0.000 1.223 114 L HN 0.724 nan 8.230 nan 0.000 0.421 115 T N 3.919 118.406 114.554 -0.112 0.000 2.812 115 T HA 0.700 5.050 4.350 0.000 0.000 0.282 115 T C 0.087 174.722 174.700 -0.108 0.000 0.990 115 T CA -0.708 61.337 62.100 -0.092 0.000 0.960 115 T CB 1.016 69.846 68.868 -0.063 0.000 0.948 115 T HN 0.596 nan 8.240 nan 0.000 0.438 116 L N 1.844 123.007 121.223 -0.101 0.000 2.693 116 L HA 0.728 5.068 4.340 0.000 0.000 0.253 116 L C 1.406 178.223 176.870 -0.087 0.000 1.155 116 L CA -1.021 53.754 54.840 -0.108 0.000 1.026 116 L CB 1.443 43.437 42.059 -0.108 0.000 1.817 116 L HN 1.041 nan 8.230 nan 0.000 0.556 117 T N -3.015 111.480 114.554 -0.098 0.000 3.324 117 T HA 0.350 4.700 4.350 0.000 0.000 0.127 117 T C -0.351 174.294 174.700 -0.092 0.000 0.836 117 T CA -0.309 61.742 62.100 -0.081 0.000 0.774 117 T CB 0.718 69.543 68.868 -0.072 0.000 1.366 117 T HN 0.404 nan 8.240 nan 0.000 0.277 118 L N 1.215 122.372 121.223 -0.111 0.000 1.121 118 L HA 0.016 4.356 4.340 0.000 0.000 0.649 118 L C -0.738 176.122 176.870 -0.018 0.000 1.080 118 L CA -0.235 54.537 54.840 -0.113 0.000 1.357 118 L CB -0.388 41.595 42.059 -0.126 0.000 2.227 118 L HN 0.820 nan 8.230 nan 0.000 1.052 119 E N 3.330 123.525 120.200 -0.009 0.000 2.104 119 E HA 0.379 4.729 4.350 0.000 0.000 0.278 119 E C 0.154 176.817 176.600 0.105 0.000 1.127 119 E CA 0.265 56.683 56.400 0.030 0.000 0.897 119 E CB 0.762 30.463 29.700 0.001 0.000 1.043 119 E HN 0.499 nan 8.360 nan 0.000 0.410 120 S N 4.853 120.626 115.700 0.121 0.000 2.652 120 S HA 0.575 5.045 4.470 0.000 0.000 0.270 120 S C -2.116 172.512 174.600 0.046 0.000 1.243 120 S CA -1.308 56.987 58.200 0.158 0.000 0.999 120 S CB 1.416 64.736 63.200 0.200 0.000 0.973 120 S HN 0.484 nan 8.310 nan 0.000 0.544 121 P HA 0.400 nan 4.420 nan 0.000 0.287 121 P C -2.766 174.524 177.300 -0.017 0.000 1.296 121 P CA -2.048 61.024 63.100 -0.046 0.000 0.811 121 P CB -0.457 31.168 31.700 -0.125 0.000 1.211 122 P HA 0.151 nan 4.420 nan 0.000 0.249 122 P C 0.201 177.493 177.300 -0.013 0.000 1.737 122 P CA 0.480 63.573 63.100 -0.012 0.000 1.128 122 P CB -0.951 30.738 31.700 -0.017 0.000 1.942 123 G N 0.632 109.432 108.800 -0.000 0.000 2.491 123 G HA2 0.205 4.165 3.960 0.000 0.000 0.232 123 G HA3 0.205 4.165 3.960 0.000 0.000 0.232 123 G C -0.472 174.445 174.900 0.027 0.000 1.609 123 G CA -0.060 45.044 45.100 0.007 0.000 0.880 123 G HN 0.758 nan 8.290 nan 0.000 0.515 124 S N -1.747 113.985 115.700 0.052 0.000 2.712 124 S HA 0.754 5.224 4.470 0.000 0.000 0.279 124 S C -0.944 173.726 174.600 0.117 0.000 1.025 124 S CA -0.131 58.129 58.200 0.101 0.000 0.861 124 S CB 1.536 64.829 63.200 0.154 0.000 1.091 124 S HN 1.278 nan 8.310 nan 0.000 0.457 125 S N 2.326 118.100 115.700 0.122 0.000 2.776 125 S HA 0.774 5.245 4.470 0.000 0.000 0.284 125 S C -2.861 171.796 174.600 0.094 0.000 1.160 125 S CA -0.713 57.543 58.200 0.093 0.000 1.051 125 S CB 1.425 64.658 63.200 0.055 0.000 1.037 125 S HN 0.773 nan 8.310 nan 0.000 0.485 126 P HA 0.641 nan 4.420 nan 0.000 0.287 126 P C -1.224 176.025 177.300 -0.084 0.000 1.279 126 P CA -0.869 62.207 63.100 -0.040 0.000 0.867 126 P CB 1.111 32.651 31.700 -0.265 0.000 1.127 127 S N -0.059 115.580 115.700 -0.102 0.000 2.437 127 S HA 0.507 4.977 4.470 0.000 0.000 0.305 127 S C -0.081 174.468 174.600 -0.085 0.000 1.109 127 S CA -0.675 57.483 58.200 -0.069 0.000 1.099 127 S CB 0.850 64.030 63.200 -0.035 0.000 1.004 127 S HN 0.224 nan 8.310 nan 0.000 0.475 128 V N 3.101 122.980 119.914 -0.058 0.000 2.483 128 V HA 0.478 4.598 4.120 0.000 0.000 0.295 128 V C -0.655 175.439 176.094 -0.001 0.000 1.035 128 V CA -0.820 61.458 62.300 -0.037 0.000 0.896 128 V CB 1.412 33.214 31.823 -0.036 0.000 0.986 128 V HN 0.810 nan 8.190 nan 0.000 0.447 129 Q N 2.529 122.339 119.800 0.017 0.000 2.907 129 Q HA 0.401 4.742 4.340 0.000 0.000 0.262 129 Q C -0.900 175.132 176.000 0.053 0.000 0.997 129 Q CA -0.081 55.737 55.803 0.026 0.000 0.797 129 Q CB 1.224 29.970 28.738 0.014 0.000 1.228 129 Q HN 0.742 nan 8.270 nan 0.000 0.466 130 c N 2.870 121.522 118.600 0.085 0.000 2.349 130 c HA 0.444 5.015 4.570 0.000 0.000 0.348 130 c C 0.628 174.784 174.090 0.109 0.000 1.223 130 c CA -0.674 55.745 56.329 0.149 0.000 1.746 130 c CB -0.481 42.176 42.510 0.245 0.000 2.360 130 c HN 0.607 nan 8.230 nan 0.000 0.533 131 R N 2.242 122.758 120.500 0.026 0.000 2.650 131 R HA 0.659 4.999 4.340 0.000 0.000 0.232 131 R C 0.222 176.299 176.300 -0.371 0.000 1.247 131 R CA -0.192 55.831 56.100 -0.128 0.000 1.061 131 R CB -0.178 30.055 30.300 -0.112 0.000 1.279 131 R HN 0.789 nan 8.270 nan 0.000 0.549 132 S N -1.485 113.842 115.700 -0.622 0.000 2.552 132 S HA 0.269 4.740 4.470 0.000 0.000 0.272 132 S C -2.391 171.825 174.600 -0.641 0.000 1.150 132 S CA -1.122 56.330 58.200 -1.247 0.000 0.849 132 S CB 2.363 64.241 63.200 -2.203 0.000 1.113 132 S HN 0.277 nan 8.310 nan 0.000 0.458 133 P HA -0.167 nan 4.420 nan 0.000 0.217 133 P C 0.326 177.499 177.300 -0.213 0.000 1.148 133 P CA 1.146 64.108 63.100 -0.230 0.000 0.834 133 P CB -0.007 31.622 31.700 -0.119 0.000 0.783 134 R N 0.198 120.532 120.500 -0.276 0.000 4.496 134 R HA 0.259 4.599 4.340 0.000 0.000 0.211 134 R C 1.761 177.938 176.300 -0.205 0.000 1.738 134 R CA 0.274 56.258 56.100 -0.193 0.000 1.528 134 R CB -1.620 28.596 30.300 -0.141 0.000 1.414 134 R HN 0.259 nan 8.270 nan 0.000 0.812 135 G N 1.303 109.993 108.800 -0.183 0.000 4.156 135 G HA2 -0.449 3.511 3.960 0.000 0.000 0.222 135 G HA3 -0.449 3.511 3.960 0.000 0.000 0.222 135 G C 0.699 175.505 174.900 -0.157 0.000 1.624 135 G CA 1.184 46.196 45.100 -0.147 0.000 1.618 135 G HN 0.494 nan 8.290 nan 0.000 0.769 136 K N 1.764 122.072 120.400 -0.153 0.000 2.188 136 K HA 0.276 4.596 4.320 0.000 0.000 0.246 136 K C 0.602 177.113 176.600 -0.148 0.000 1.026 136 K CA 0.527 56.742 56.287 -0.120 0.000 0.871 136 K CB 0.062 32.516 32.500 -0.077 0.000 1.042 136 K HN 0.750 nan 8.250 nan 0.000 0.509 137 N N 0.164 118.825 118.700 -0.066 0.000 2.853 137 N HA 0.346 5.086 4.740 0.000 0.000 0.258 137 N C -1.124 174.410 175.510 0.040 0.000 1.444 137 N CA -0.646 52.396 53.050 -0.014 0.000 0.837 137 N CB 0.556 39.038 38.487 -0.007 0.000 1.489 137 N HN 0.309 nan 8.380 nan 0.000 0.529 138 I N -0.998 119.621 120.570 0.083 0.000 3.449 138 I HA 0.574 4.744 4.170 0.000 0.000 0.294 138 I C 0.214 176.359 176.117 0.045 0.000 1.163 138 I CA -0.610 60.733 61.300 0.072 0.000 1.010 138 I CB 0.859 38.917 38.000 0.097 0.000 1.307 138 I HN 0.539 nan 8.210 nan 0.000 0.518 139 Q N -0.694 119.125 119.800 0.031 0.000 2.943 139 Q HA 0.758 5.098 4.340 0.000 0.000 0.328 139 Q C 0.084 176.088 176.000 0.008 0.000 0.934 139 Q CA -0.052 55.761 55.803 0.016 0.000 0.782 139 Q CB 1.905 30.650 28.738 0.011 0.000 1.470 139 Q HN 0.969 nan 8.270 nan 0.000 0.503 140 G N -1.104 107.696 108.800 0.000 0.000 3.355 140 G HA2 0.185 4.145 3.960 0.000 0.000 0.247 140 G HA3 0.185 4.145 3.960 0.000 0.000 0.247 140 G C 0.383 175.274 174.900 -0.014 0.000 1.818 140 G CA 0.099 45.196 45.100 -0.004 0.000 1.309 140 G HN 1.510 nan 8.290 nan 0.000 0.546 141 G N -0.507 108.281 108.800 -0.020 0.000 2.198 141 G HA2 0.326 4.287 3.960 0.000 0.000 0.057 141 G HA3 0.326 4.287 3.960 0.000 0.000 0.057 141 G C 0.845 175.725 174.900 -0.035 0.000 0.803 141 G CA 0.921 46.000 45.100 -0.034 0.000 1.140 141 G HN 1.219 nan 8.290 nan 0.000 0.405 142 K N 0.253 120.640 120.400 -0.021 0.000 2.334 142 K HA -0.170 4.150 4.320 0.000 0.000 0.204 142 K C 1.296 177.879 176.600 -0.027 0.000 1.043 142 K CA 2.515 58.792 56.287 -0.017 0.000 0.933 142 K CB -0.201 32.297 32.500 -0.003 0.000 0.734 142 K HN 0.453 nan 8.250 nan 0.000 0.479 143 T N -1.269 113.268 114.554 -0.027 0.000 3.207 143 T HA 0.172 4.522 4.350 0.000 0.000 0.277 143 T C 0.490 175.173 174.700 -0.028 0.000 0.865 143 T CA 0.015 62.097 62.100 -0.031 0.000 0.857 143 T CB 0.145 68.999 68.868 -0.023 0.000 1.240 143 T HN 0.110 nan 8.240 nan 0.000 0.618 144 L N 1.730 122.942 121.223 -0.019 0.000 5.649 144 L HA -0.361 3.979 4.340 0.000 0.000 0.053 144 L C 0.846 177.713 176.870 -0.005 0.000 2.365 144 L CA 1.814 56.650 54.840 -0.006 0.000 1.747 144 L CB -1.848 40.211 42.059 -0.001 0.000 2.675 144 L HN 0.865 nan 8.230 nan 0.000 0.926 145 S N -4.197 111.501 115.700 -0.003 0.000 3.424 145 S HA 0.251 4.722 4.470 0.000 0.000 0.533 145 S C -0.894 173.717 174.600 0.019 0.000 0.648 145 S CA -0.419 57.778 58.200 -0.006 0.000 1.260 145 S CB -0.321 62.877 63.200 -0.004 0.000 1.339 145 S HN 1.263 nan 8.310 nan 0.000 0.484 146 V N -0.914 119.010 119.914 0.017 0.000 3.680 146 V HA 0.904 5.024 4.120 0.000 0.000 0.312 146 V C 0.861 176.971 176.094 0.027 0.000 1.541 146 V CA -0.013 62.313 62.300 0.043 0.000 0.938 146 V CB 0.857 32.715 31.823 0.058 0.000 1.087 146 V HN 1.330 nan 8.190 nan 0.000 0.480 147 S N -1.278 114.441 115.700 0.031 0.000 4.772 147 S HA 0.185 4.655 4.470 0.000 0.000 0.177 147 S C -0.497 174.115 174.600 0.021 0.000 1.117 147 S CA -0.305 57.907 58.200 0.021 0.000 1.250 147 S CB 0.441 63.654 63.200 0.023 0.000 1.749 147 S HN 0.780 nan 8.310 nan 0.000 0.589 148 Q N 0.741 120.560 119.800 0.031 0.000 2.306 148 Q HA 0.735 5.075 4.340 0.000 0.000 0.269 148 Q C -1.582 174.446 176.000 0.046 0.000 1.053 148 Q CA -0.730 55.091 55.803 0.030 0.000 0.879 148 Q CB 1.824 30.579 28.738 0.028 0.000 1.344 148 Q HN 0.291 nan 8.270 nan 0.000 0.464 149 L N 0.968 122.219 121.223 0.046 0.000 2.415 149 L HA 0.286 4.627 4.340 0.000 0.000 0.268 149 L C -0.577 176.335 176.870 0.070 0.000 0.984 149 L CA -0.069 54.812 54.840 0.067 0.000 0.853 149 L CB 1.702 43.788 42.059 0.045 0.000 1.215 149 L HN 0.692 nan 8.230 nan 0.000 0.419 150 E N 3.965 124.217 120.200 0.086 0.000 2.220 150 E HA 0.085 4.435 4.350 0.000 0.000 0.272 150 E C 1.420 178.068 176.600 0.080 0.000 1.099 150 E CA -0.180 56.262 56.400 0.070 0.000 0.907 150 E CB 0.585 30.322 29.700 0.062 0.000 1.022 150 E HN 0.699 nan 8.360 nan 0.000 0.428 151 L N 2.765 124.025 121.223 0.061 0.000 2.435 151 L HA -0.308 4.033 4.340 0.000 0.000 0.220 151 L C 1.269 178.181 176.870 0.070 0.000 1.108 151 L CA 1.342 56.217 54.840 0.059 0.000 0.786 151 L CB -1.013 41.071 42.059 0.040 0.000 0.894 151 L HN 0.535 nan 8.230 nan 0.000 0.442 152 Q N 0.197 120.042 119.800 0.075 0.000 2.639 152 Q HA 0.087 4.427 4.340 0.000 0.000 0.301 152 Q C -0.450 175.623 176.000 0.122 0.000 1.029 152 Q CA 0.107 55.954 55.803 0.074 0.000 0.936 152 Q CB -0.090 28.674 28.738 0.045 0.000 1.354 152 Q HN 0.592 nan 8.270 nan 0.000 0.417 153 D N 0.021 120.521 120.400 0.167 0.000 2.500 153 D HA 0.038 4.678 4.640 0.000 0.000 0.217 153 D C 0.441 176.886 176.300 0.241 0.000 1.159 153 D CA -0.088 54.089 54.000 0.296 0.000 0.828 153 D CB 0.582 41.625 40.800 0.405 0.000 1.039 153 D HN 0.096 nan 8.370 nan 0.000 0.512 154 S N 0.722 116.507 115.700 0.142 0.000 2.881 154 S HA 0.180 4.650 4.470 0.000 0.000 0.228 154 S C 1.165 175.837 174.600 0.120 0.000 0.965 154 S CA 0.097 58.362 58.200 0.108 0.000 0.998 154 S CB 0.022 63.264 63.200 0.069 0.000 0.795 154 S HN 0.384 nan 8.310 nan 0.000 0.518 155 G N 0.908 109.810 108.800 0.169 0.000 3.075 155 G HA2 0.400 4.360 3.960 0.000 0.000 0.156 155 G HA3 0.400 4.360 3.960 0.000 0.000 0.156 155 G C -0.618 174.404 174.900 0.203 0.000 1.403 155 G CA -0.356 44.835 45.100 0.151 0.000 1.033 155 G HN 0.283 nan 8.290 nan 0.000 0.589 156 T N 0.905 115.571 114.554 0.187 0.000 2.788 156 T HA 0.365 4.715 4.350 0.000 0.000 0.296 156 T C -1.148 173.705 174.700 0.256 0.000 1.009 156 T CA -0.209 62.013 62.100 0.204 0.000 0.949 156 T CB 0.815 69.751 68.868 0.113 0.000 0.946 156 T HN 0.298 nan 8.240 nan 0.000 0.453 157 W N 2.120 123.434 121.300 0.025 0.000 2.253 157 W HA 0.533 5.193 4.660 0.000 0.000 0.348 157 W C 0.515 177.052 176.519 0.030 0.000 1.229 157 W CA -0.510 56.849 57.345 0.023 0.000 1.335 157 W CB 0.605 30.078 29.460 0.021 0.000 1.165 157 W HN 0.355 nan 8.180 nan 0.000 0.631 158 T N 1.677 116.350 114.554 0.198 0.000 2.848 158 T HA 0.433 4.783 4.350 0.000 0.000 0.285 158 T C -1.322 173.469 174.700 0.152 0.000 0.995 158 T CA -0.522 61.657 62.100 0.131 0.000 0.970 158 T CB 0.823 69.721 68.868 0.049 0.000 0.976 158 T HN 0.319 nan 8.240 nan 0.000 0.441 159 c N 3.753 122.451 118.600 0.163 0.000 2.653 159 c HA 0.503 5.073 4.570 0.000 0.000 0.291 159 c C 0.755 174.948 174.090 0.173 0.000 1.064 159 c CA -0.839 55.596 56.329 0.177 0.000 1.469 159 c CB -0.400 42.243 42.510 0.222 0.000 1.861 159 c HN 0.944 nan 8.230 nan 0.000 0.434 160 T N 1.855 116.468 114.554 0.099 0.000 2.913 160 T HA 0.672 5.022 4.350 0.000 0.000 0.287 160 T C -0.165 174.563 174.700 0.047 0.000 1.008 160 T CA -0.370 61.769 62.100 0.065 0.000 1.067 160 T CB 1.391 70.275 68.868 0.028 0.000 0.996 160 T HN 0.391 nan 8.240 nan 0.000 0.513 161 V N 3.191 123.116 119.914 0.018 0.000 2.777 161 V HA 0.486 4.606 4.120 0.000 0.000 0.306 161 V C -0.875 175.184 176.094 -0.059 0.000 1.112 161 V CA -1.050 61.204 62.300 -0.076 0.000 0.917 161 V CB 1.635 33.333 31.823 -0.208 0.000 1.018 161 V HN 0.815 nan 8.190 nan 0.000 0.426 162 L N 1.619 122.809 121.223 -0.055 0.000 2.381 162 L HA 0.909 5.249 4.340 0.000 0.000 0.274 162 L C -0.459 176.431 176.870 0.033 0.000 0.988 162 L CA -0.556 54.290 54.840 0.010 0.000 0.824 162 L CB 1.771 43.841 42.059 0.018 0.000 1.263 162 L HN 0.545 nan 8.230 nan 0.000 0.410 163 Q N 1.516 121.388 119.800 0.120 0.000 2.796 163 Q HA 0.391 4.731 4.340 0.000 0.000 0.178 163 Q C -0.209 175.861 176.000 0.118 0.000 1.063 163 Q CA -0.473 55.434 55.803 0.173 0.000 0.848 163 Q CB 0.676 29.619 28.738 0.342 0.000 3.016 163 Q HN 0.660 nan 8.270 nan 0.000 0.413 164 N N 2.530 121.300 118.700 0.117 0.000 2.316 164 N HA -0.119 4.621 4.740 0.000 0.000 0.296 164 N C -0.657 174.897 175.510 0.073 0.000 1.291 164 N CA 0.632 53.731 53.050 0.082 0.000 1.096 164 N CB -0.477 38.056 38.487 0.076 0.000 1.494 164 N HN 0.505 nan 8.380 nan 0.000 0.486 165 Q N 0.287 120.124 119.800 0.062 0.000 2.448 165 Q HA -0.262 4.078 4.340 0.000 0.000 0.356 165 Q C -1.217 174.818 176.000 0.058 0.000 1.430 165 Q CA 1.190 57.024 55.803 0.052 0.000 1.011 165 Q CB -0.599 28.165 28.738 0.043 0.000 1.203 165 Q HN 0.539 nan 8.270 nan 0.000 0.351 166 K N 0.437 120.877 120.400 0.065 0.000 2.675 166 K HA 0.413 4.733 4.320 0.000 0.000 0.280 166 K C -2.001 174.645 176.600 0.076 0.000 0.993 166 K CA -0.865 55.464 56.287 0.069 0.000 0.863 166 K CB 0.947 33.497 32.500 0.083 0.000 1.438 166 K HN 0.159 nan 8.250 nan 0.000 0.389 167 K N 1.686 122.122 120.400 0.060 0.000 2.482 167 K HA 0.785 5.106 4.320 0.000 0.000 0.257 167 K C -1.520 175.101 176.600 0.035 0.000 0.969 167 K CA -0.602 55.714 56.287 0.049 0.000 0.842 167 K CB 1.999 34.514 32.500 0.025 0.000 1.359 167 K HN 0.466 nan 8.250 nan 0.000 0.441 168 V N -1.267 118.660 119.914 0.021 0.000 3.087 168 V HA 0.726 4.846 4.120 0.000 0.000 0.306 168 V C -1.531 174.504 176.094 -0.099 0.000 1.187 168 V CA -0.741 61.527 62.300 -0.053 0.000 0.999 168 V CB 1.790 33.589 31.823 -0.040 0.000 1.049 168 V HN 0.946 nan 8.190 nan 0.000 0.431 169 E N 2.458 122.529 120.200 -0.215 0.000 2.278 169 E HA 0.522 4.872 4.350 0.000 0.000 0.272 169 E C -1.973 174.477 176.600 -0.250 0.000 0.890 169 E CA -0.737 55.580 56.400 -0.138 0.000 0.770 169 E CB 2.117 31.800 29.700 -0.028 0.000 1.212 169 E HN 0.565 nan 8.360 nan 0.000 0.415 170 F N 2.701 122.670 119.950 0.031 0.000 2.467 170 F HA 0.284 4.812 4.527 0.000 0.000 0.349 170 F C 0.475 176.304 175.800 0.049 0.000 1.182 170 F CA -0.791 57.231 58.000 0.037 0.000 1.279 170 F CB 0.586 39.605 39.000 0.031 0.000 1.626 170 F HN 0.179 nan 8.300 nan 0.000 0.596 171 K N 3.920 124.406 120.400 0.144 0.000 2.382 171 K HA 0.248 4.569 4.320 0.000 0.000 0.286 171 K C 0.008 176.697 176.600 0.148 0.000 1.062 171 K CA 0.258 56.627 56.287 0.137 0.000 1.000 171 K CB 0.482 33.031 32.500 0.083 0.000 0.954 171 K HN 0.497 nan 8.250 nan 0.000 0.470 172 I N 1.383 122.056 120.570 0.171 0.000 2.822 172 I HA 0.182 4.352 4.170 0.000 0.000 0.312 172 I C -0.247 175.942 176.117 0.120 0.000 1.011 172 I CA -1.103 60.270 61.300 0.122 0.000 1.105 172 I CB 1.536 39.576 38.000 0.067 0.000 1.291 172 I HN 0.428 nan 8.210 nan 0.000 0.474 173 D N 3.522 123.960 120.400 0.062 0.000 2.192 173 D HA 0.601 5.241 4.640 0.000 0.000 0.246 173 D C -0.723 175.572 176.300 -0.008 0.000 1.042 173 D CA -0.350 53.691 54.000 0.067 0.000 0.847 173 D CB 1.897 42.740 40.800 0.072 0.000 1.186 173 D HN 0.111 nan 8.370 nan 0.000 0.461 174 I N 1.396 121.962 120.570 -0.008 0.000 2.892 174 I HA 0.495 4.665 4.170 0.000 0.000 0.306 174 I C -0.632 175.501 176.117 0.027 0.000 1.078 174 I CA -1.019 60.222 61.300 -0.099 0.000 1.032 174 I CB 2.073 39.853 38.000 -0.365 0.000 1.229 174 I HN 0.214 nan 8.210 nan 0.000 0.435 175 V N 4.612 124.550 119.914 0.040 0.000 2.638 175 V HA 0.507 4.627 4.120 0.000 0.000 0.306 175 V C -0.627 175.493 176.094 0.042 0.000 1.052 175 V CA -0.653 61.685 62.300 0.062 0.000 0.885 175 V CB 2.569 34.437 31.823 0.075 0.000 0.999 175 V HN 0.410 nan 8.190 nan 0.000 0.424 176 V N 5.778 125.719 119.914 0.044 0.000 2.419 176 V HA 0.401 4.521 4.120 0.000 0.000 0.287 176 V C 0.127 176.239 176.094 0.029 0.000 1.017 176 V CA -0.472 61.851 62.300 0.038 0.000 0.844 176 V CB 1.324 33.181 31.823 0.056 0.000 1.011 176 V HN 0.553 nan 8.190 nan 0.000 0.429 177 L N 3.149 124.384 121.223 0.019 0.000 2.491 177 L HA 0.720 5.060 4.340 0.000 0.000 0.164 177 L C 0.812 177.691 176.870 0.015 0.000 0.979 177 L CA 0.718 55.565 54.840 0.012 0.000 1.124 177 L CB -0.276 41.786 42.059 0.005 0.000 1.685 177 L HN 0.816 nan 8.230 nan 0.000 0.467 178 A N 0.000 122.826 122.820 0.010 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 52.043 52.037 0.011 0.000 0.836 178 A CB 0.000 19.006 19.000 0.011 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486