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 2qad_1_B 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 0.000 176.625 176.600 0.042 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.520 32.500 0.033 0.000 1.064 2 K N 1.140 121.573 120.400 0.054 0.000 2.132 2 K HA 0.432 4.752 4.320 0.000 0.000 0.240 2 K C -0.039 176.598 176.600 0.062 0.000 1.036 2 K CA -0.455 55.865 56.287 0.056 0.000 0.888 2 K CB 0.863 33.401 32.500 0.064 0.000 1.071 2 K HN 0.409 nan 8.250 nan 0.000 0.502 3 V N -2.527 117.421 119.914 0.056 0.000 2.971 3 V HA 0.671 4.791 4.120 0.000 0.000 0.309 3 V C -1.022 175.101 176.094 0.048 0.000 1.130 3 V CA -1.007 61.326 62.300 0.055 0.000 0.964 3 V CB 1.904 33.759 31.823 0.052 0.000 1.029 3 V HN 0.392 nan 8.190 nan 0.000 0.427 4 V N 4.104 124.043 119.914 0.042 0.000 2.733 4 V HA 0.502 4.622 4.120 0.000 0.000 0.306 4 V C -0.466 175.631 176.094 0.006 0.000 1.084 4 V CA -0.479 61.836 62.300 0.025 0.000 0.905 4 V CB 1.923 33.758 31.823 0.019 0.000 1.010 4 V HN 0.880 nan 8.190 nan 0.000 0.424 5 L N 3.811 125.041 121.223 0.012 0.000 2.289 5 L HA 0.844 5.184 4.340 0.000 0.000 0.285 5 L C 0.676 177.541 176.870 -0.009 0.000 1.049 5 L CA -0.158 54.685 54.840 0.004 0.000 0.804 5 L CB 1.528 43.643 42.059 0.095 0.000 1.195 5 L HN 0.799 nan 8.230 nan 0.000 0.428 6 G N 2.345 111.123 108.800 -0.037 0.000 2.542 6 G HA2 0.537 4.497 3.960 0.000 0.000 0.311 6 G HA3 0.537 4.497 3.960 0.000 0.000 0.311 6 G C -1.153 173.774 174.900 0.044 0.000 1.298 6 G CA -0.653 44.443 45.100 -0.008 0.000 0.973 6 G HN 0.482 nan 8.290 nan 0.000 0.487 7 K N 1.591 122.046 120.400 0.090 0.000 2.227 7 K HA 0.221 4.541 4.320 0.000 0.000 0.280 7 K C 0.314 176.994 176.600 0.133 0.000 1.041 7 K CA -0.672 55.732 56.287 0.195 0.000 0.905 7 K CB 1.989 34.641 32.500 0.253 0.000 1.068 7 K HN 0.516 nan 8.250 nan 0.000 0.470 8 K N 1.818 122.300 120.400 0.136 0.000 2.473 8 K HA -0.107 4.213 4.320 0.000 0.000 0.277 8 K C 0.257 176.895 176.600 0.063 0.000 1.052 8 K CA 1.093 57.426 56.287 0.077 0.000 1.114 8 K CB -0.201 32.338 32.500 0.065 0.000 0.869 8 K HN 0.860 nan 8.250 nan 0.000 0.481 9 G N 3.514 112.339 108.800 0.041 0.000 2.341 9 G HA2 -0.199 3.761 3.960 0.000 0.000 0.278 9 G HA3 -0.199 3.761 3.960 0.000 0.000 0.278 9 G C -0.699 174.223 174.900 0.036 0.000 1.111 9 G CA 0.245 45.365 45.100 0.032 0.000 0.982 9 G HN 0.795 nan 8.290 nan 0.000 0.502 10 D N -0.885 119.533 120.400 0.030 0.000 2.623 10 D HA 0.577 5.217 4.640 0.000 0.000 0.241 10 D C 0.420 176.723 176.300 0.005 0.000 1.241 10 D CA 0.434 54.450 54.000 0.026 0.000 0.788 10 D CB 1.534 42.362 40.800 0.046 0.000 1.413 10 D HN 0.448 nan 8.370 nan 0.000 0.429 11 T N -1.216 113.337 114.554 -0.002 0.000 2.845 11 T HA 0.618 4.969 4.350 0.000 0.000 0.288 11 T C -0.089 174.594 174.700 -0.028 0.000 0.980 11 T CA -0.491 61.597 62.100 -0.020 0.000 1.071 11 T CB 1.403 70.259 68.868 -0.019 0.000 0.941 11 T HN 0.137 nan 8.240 nan 0.000 0.487 12 V N 1.516 121.399 119.914 -0.051 0.000 3.141 12 V HA 0.708 4.828 4.120 0.000 0.000 0.312 12 V C -1.300 174.740 176.094 -0.090 0.000 1.157 12 V CA -0.981 61.282 62.300 -0.062 0.000 1.041 12 V CB 2.138 33.921 31.823 -0.067 0.000 1.071 12 V HN 1.132 nan 8.190 nan 0.000 0.441 13 E N 3.602 123.749 120.200 -0.088 0.000 2.460 13 E HA 0.375 4.725 4.350 0.000 0.000 0.249 13 E C -1.499 175.035 176.600 -0.110 0.000 0.962 13 E CA -0.490 55.848 56.400 -0.104 0.000 0.787 13 E CB 1.130 30.794 29.700 -0.061 0.000 1.341 13 E HN 0.678 nan 8.360 nan 0.000 0.407 14 L N 3.413 124.516 121.223 -0.200 0.000 2.416 14 L HA 0.251 4.591 4.340 0.000 0.000 0.272 14 L C 0.820 177.657 176.870 -0.054 0.000 1.161 14 L CA 0.082 54.820 54.840 -0.170 0.000 0.845 14 L CB 0.646 42.453 42.059 -0.420 0.000 1.119 14 L HN 0.533 nan 8.230 nan 0.000 0.464 15 T N -0.647 113.965 114.554 0.096 0.000 2.950 15 T HA 0.616 4.966 4.350 0.000 0.000 0.288 15 T C -0.581 174.274 174.700 0.258 0.000 1.035 15 T CA -0.823 61.361 62.100 0.140 0.000 1.028 15 T CB 1.996 70.902 68.868 0.064 0.000 1.109 15 T HN 0.686 nan 8.240 nan 0.000 0.514 16 c N 2.043 120.749 118.600 0.176 0.000 2.947 16 c HA 0.635 5.205 4.570 0.000 0.000 0.401 16 c C -0.932 173.190 174.090 0.053 0.000 1.019 16 c CA -0.203 56.187 56.329 0.101 0.000 1.230 16 c CB 0.232 42.764 42.510 0.037 0.000 1.644 16 c HN 1.134 nan 8.230 nan 0.000 0.523 17 T N 4.770 119.342 114.554 0.030 0.000 2.824 17 T HA 0.755 5.105 4.350 0.000 0.000 0.282 17 T C 0.094 174.827 174.700 0.055 0.000 0.993 17 T CA -0.088 62.021 62.100 0.015 0.000 0.967 17 T CB 1.662 70.519 68.868 -0.018 0.000 0.960 17 T HN 1.133 nan 8.240 nan 0.000 0.441 18 A N 2.111 125.002 122.820 0.118 0.000 2.264 18 A HA 0.693 5.013 4.320 0.000 0.000 0.304 18 A C 1.495 179.112 177.584 0.055 0.000 1.100 18 A CA -0.365 51.740 52.037 0.113 0.000 0.839 18 A CB 0.325 19.457 19.000 0.221 0.000 1.121 18 A HN 0.900 nan 8.150 nan 0.000 0.496 19 S N 0.913 116.636 115.700 0.039 0.000 2.462 19 S HA -0.159 4.311 4.470 0.000 0.000 0.219 19 S C 1.112 175.724 174.600 0.020 0.000 1.048 19 S CA 1.236 59.449 58.200 0.021 0.000 1.119 19 S CB -0.976 62.234 63.200 0.017 0.000 1.100 19 S HN 0.944 nan 8.310 nan 0.000 0.411 20 Q N 2.292 122.109 119.800 0.028 0.000 2.454 20 Q HA 0.190 4.530 4.340 0.000 0.000 0.247 20 Q C -0.909 175.108 176.000 0.027 0.000 1.028 20 Q CA 0.048 55.866 55.803 0.025 0.000 0.910 20 Q CB 0.158 28.913 28.738 0.029 0.000 1.276 20 Q HN 0.450 nan 8.270 nan 0.000 0.489 21 K N 1.790 122.199 120.400 0.015 0.000 2.278 21 K HA 0.170 4.490 4.320 0.000 0.000 0.237 21 K C -0.134 176.486 176.600 0.033 0.000 1.229 21 K CA 0.014 56.304 56.287 0.006 0.000 1.155 21 K CB 0.086 32.583 32.500 -0.005 0.000 1.590 21 K HN 0.437 nan 8.250 nan 0.000 0.290 22 K N 0.583 121.025 120.400 0.070 0.000 2.502 22 K HA 0.175 4.495 4.320 0.000 0.000 0.257 22 K C -1.146 175.583 176.600 0.215 0.000 0.938 22 K CA -0.535 55.818 56.287 0.109 0.000 0.819 22 K CB 2.110 34.662 32.500 0.087 0.000 1.333 22 K HN 0.118 nan 8.250 nan 0.000 0.434 23 S N 4.985 120.821 115.700 0.227 0.000 2.416 23 S HA 0.390 4.860 4.470 0.000 0.000 0.287 23 S C -0.001 174.713 174.600 0.190 0.000 1.139 23 S CA -0.769 57.638 58.200 0.346 0.000 1.058 23 S CB -0.548 62.855 63.200 0.338 0.000 0.967 23 S HN 0.478 nan 8.310 nan 0.000 0.495 24 I N 1.797 122.434 120.570 0.111 0.000 3.108 24 I HA 0.541 4.711 4.170 0.000 0.000 0.312 24 I C -0.348 175.581 176.117 -0.314 0.000 1.095 24 I CA -1.324 59.926 61.300 -0.084 0.000 1.000 24 I CB 1.760 39.728 38.000 -0.053 0.000 1.229 24 I HN 0.435 nan 8.210 nan 0.000 0.454 25 Q N 2.540 122.173 119.800 -0.279 0.000 2.271 25 Q HA 0.266 4.606 4.340 0.000 0.000 0.273 25 Q C -1.396 174.345 176.000 -0.432 0.000 1.051 25 Q CA -0.094 55.471 55.803 -0.396 0.000 0.901 25 Q CB 0.500 29.083 28.738 -0.257 0.000 1.174 25 Q HN 0.572 nan 8.270 nan 0.000 0.385 26 F N 1.407 120.975 119.950 -0.637 0.000 2.697 26 F HA 0.739 5.266 4.527 0.000 0.000 0.386 26 F C -0.665 174.825 175.800 -0.516 0.000 1.154 26 F CA -0.955 56.687 58.000 -0.596 0.000 1.108 26 F CB 1.367 39.877 39.000 -0.817 0.000 1.429 26 F HN 0.440 nan 8.300 nan 0.000 0.509 27 H N -1.794 117.322 119.070 0.076 0.000 2.967 27 H HA 0.235 4.791 4.556 0.000 0.000 0.318 27 H C -2.375 172.936 175.328 -0.030 0.000 1.375 27 H CA -1.188 54.894 56.048 0.057 0.000 1.132 27 H CB 1.823 31.558 29.762 -0.045 0.000 1.848 27 H HN 0.829 nan 8.280 nan 0.000 0.524 28 W N 1.798 123.298 121.300 0.333 0.000 2.968 28 W HA 0.451 5.111 4.660 0.000 0.000 0.337 28 W C -0.686 175.953 176.519 0.200 0.000 1.060 28 W CA -0.505 56.975 57.345 0.226 0.000 1.240 28 W CB 1.490 31.058 29.460 0.181 0.000 1.370 28 W HN 0.192 nan 8.180 nan 0.000 0.459 29 K N 2.873 123.496 120.400 0.370 0.000 2.328 29 K HA 0.436 4.756 4.320 0.000 0.000 0.246 29 K C 0.186 176.953 176.600 0.280 0.000 0.955 29 K CA -1.054 55.384 56.287 0.253 0.000 0.817 29 K CB 1.679 34.245 32.500 0.110 0.000 1.208 29 K HN 0.432 nan 8.250 nan 0.000 0.432 30 N N -0.231 118.577 118.700 0.180 0.000 2.547 30 N HA 0.107 4.847 4.740 0.000 0.000 0.301 30 N C 0.511 175.999 175.510 -0.036 0.000 1.328 30 N CA -0.415 52.653 53.050 0.031 0.000 0.932 30 N CB -0.277 38.203 38.487 -0.011 0.000 1.104 30 N HN 0.349 nan 8.380 nan 0.000 0.548 31 S N -0.192 115.445 115.700 -0.105 0.000 2.368 31 S HA -0.102 4.368 4.470 0.000 0.000 0.225 31 S C 1.281 175.861 174.600 -0.033 0.000 1.030 31 S CA 1.262 59.418 58.200 -0.073 0.000 0.999 31 S CB -0.747 62.400 63.200 -0.089 0.000 0.844 31 S HN 0.622 nan 8.310 nan 0.000 0.459 32 N N 1.298 119.985 118.700 -0.023 0.000 2.521 32 N HA 0.063 4.803 4.740 0.000 0.000 0.188 32 N C -0.692 174.818 175.510 0.000 0.000 1.146 32 N CA -0.015 53.030 53.050 -0.009 0.000 0.893 32 N CB -0.086 38.399 38.487 -0.003 0.000 0.975 32 N HN 0.356 nan 8.380 nan 0.000 0.451 33 Q N 0.185 119.990 119.800 0.008 0.000 2.459 33 Q HA -0.168 4.172 4.340 0.000 0.000 0.322 33 Q C -1.019 174.992 176.000 0.019 0.000 1.427 33 Q CA 0.523 56.334 55.803 0.014 0.000 0.861 33 Q CB -1.652 27.084 28.738 -0.004 0.000 1.137 33 Q HN 0.527 nan 8.270 nan 0.000 0.394 34 I N 0.573 121.170 120.570 0.046 0.000 2.441 34 I HA 0.297 4.467 4.170 0.000 0.000 0.295 34 I C 0.536 176.706 176.117 0.089 0.000 0.994 34 I CA -0.930 60.401 61.300 0.051 0.000 1.144 34 I CB 1.534 39.567 38.000 0.054 0.000 1.314 34 I HN 0.002 nan 8.210 nan 0.000 0.445 35 K N 5.168 125.610 120.400 0.070 0.000 2.489 35 K HA 0.157 4.477 4.320 0.000 0.000 0.278 35 K C 0.338 177.038 176.600 0.166 0.000 1.000 35 K CA 0.565 56.925 56.287 0.122 0.000 1.012 35 K CB 1.066 33.620 32.500 0.090 0.000 0.903 35 K HN 0.574 nan 8.250 nan 0.000 0.485 36 I N 1.811 122.523 120.570 0.237 0.000 4.530 36 I HA 0.084 4.254 4.170 0.000 0.000 0.318 36 I C -0.548 175.693 176.117 0.207 0.000 1.257 36 I CA -0.067 61.358 61.300 0.208 0.000 1.301 36 I CB 0.633 38.776 38.000 0.238 0.000 1.297 36 I HN 0.354 nan 8.210 nan 0.000 0.451 37 L N -0.022 121.384 121.223 0.305 0.000 2.643 37 L HA 0.712 5.052 4.340 0.000 0.000 0.257 37 L C -0.718 176.332 176.870 0.300 0.000 0.922 37 L CA -0.093 54.929 54.840 0.303 0.000 0.909 37 L CB 1.925 44.184 42.059 0.334 0.000 1.424 37 L HN 0.052 nan 8.230 nan 0.000 0.422 38 G N 1.535 110.345 108.800 0.018 0.000 2.911 38 G HA2 0.585 4.545 3.960 0.000 0.000 0.299 38 G HA3 0.585 4.545 3.960 0.000 0.000 0.299 38 G C -1.820 172.658 174.900 -0.703 0.000 1.283 38 G CA -0.317 44.438 45.100 -0.574 0.000 0.805 38 G HN 0.857 nan 8.290 nan 0.000 0.548 39 N N 0.156 118.335 118.700 -0.869 0.000 2.655 39 N HA 0.116 4.856 4.740 0.000 0.000 0.277 39 N C -1.399 173.933 175.510 -0.297 0.000 1.177 39 N CA -0.615 52.138 53.050 -0.496 0.000 0.882 39 N CB 1.825 39.864 38.487 -0.746 0.000 1.481 39 N HN 0.263 nan 8.380 nan 0.000 0.547 40 Q N 1.932 121.689 119.800 -0.072 0.000 2.348 40 Q HA 0.323 4.663 4.340 0.000 0.000 0.251 40 Q C 1.310 177.325 176.000 0.024 0.000 1.113 40 Q CA 1.066 56.870 55.803 0.001 0.000 0.902 40 Q CB 0.382 29.177 28.738 0.095 0.000 1.333 40 Q HN 0.972 nan 8.270 nan 0.000 0.457 41 G N 3.155 111.922 108.800 -0.055 0.000 2.620 41 G HA2 -0.391 3.569 3.960 0.000 0.000 0.315 41 G HA3 -0.391 3.569 3.960 0.000 0.000 0.315 41 G C 0.501 175.360 174.900 -0.068 0.000 1.179 41 G CA 0.620 45.669 45.100 -0.085 0.000 0.971 41 G HN 0.788 nan 8.290 nan 0.000 0.544 42 S N 0.039 115.597 115.700 -0.238 0.000 2.601 42 S HA 0.681 5.151 4.470 0.000 0.000 0.244 42 S C -0.051 174.418 174.600 -0.218 0.000 1.001 42 S CA -0.206 57.906 58.200 -0.148 0.000 0.984 42 S CB 0.173 63.232 63.200 -0.234 0.000 0.842 42 S HN 0.551 nan 8.310 nan 0.000 0.474 43 F N 1.233 121.272 119.950 0.148 0.000 2.507 43 F HA 0.690 5.217 4.527 0.000 0.000 0.327 43 F C -0.176 175.729 175.800 0.175 0.000 1.068 43 F CA -2.067 55.996 58.000 0.104 0.000 0.965 43 F CB 1.098 40.129 39.000 0.051 0.000 1.192 43 F HN 0.063 nan 8.300 nan 0.000 0.476 44 L N 1.964 123.406 121.223 0.365 0.000 2.312 44 L HA 0.647 4.987 4.340 0.000 0.000 0.281 44 L C 0.245 177.227 176.870 0.186 0.000 1.070 44 L CA 0.104 55.135 54.840 0.318 0.000 0.805 44 L CB 1.076 43.296 42.059 0.267 0.000 1.174 44 L HN 0.821 nan 8.230 nan 0.000 0.434 45 T N 1.441 116.073 114.554 0.129 0.000 2.870 45 T HA 0.729 5.079 4.350 0.000 0.000 0.277 45 T C -0.210 174.550 174.700 0.101 0.000 1.000 45 T CA -0.743 61.410 62.100 0.088 0.000 0.982 45 T CB 1.590 70.491 68.868 0.056 0.000 1.249 45 T HN 0.554 nan 8.240 nan 0.000 0.589 46 K N -1.328 119.127 120.400 0.091 0.000 2.175 46 K HA 0.794 5.114 4.320 0.000 0.000 0.257 46 K C -0.155 176.507 176.600 0.103 0.000 1.026 46 K CA -0.640 55.706 56.287 0.099 0.000 0.866 46 K CB 1.506 34.050 32.500 0.074 0.000 1.474 46 K HN 1.051 nan 8.250 nan 0.000 0.442 47 G N -0.176 108.681 108.800 0.095 0.000 2.727 47 G HA2 0.463 4.423 3.960 0.000 0.000 0.289 47 G HA3 0.463 4.423 3.960 0.000 0.000 0.289 47 G C -2.564 172.376 174.900 0.068 0.000 1.418 47 G CA -0.889 44.264 45.100 0.088 0.000 0.818 47 G HN 0.151 nan 8.290 nan 0.000 0.486 48 P HA 0.078 nan 4.420 nan 0.000 0.242 48 P C 1.055 178.385 177.300 0.051 0.000 1.197 48 P CA 0.127 63.255 63.100 0.046 0.000 0.765 48 P CB -0.046 31.676 31.700 0.037 0.000 0.936 49 S N -0.445 115.295 115.700 0.066 0.000 2.560 49 S HA -0.000 4.470 4.470 0.000 0.000 0.276 49 S C 1.356 175.991 174.600 0.059 0.000 1.350 49 S CA -0.121 58.124 58.200 0.075 0.000 1.024 49 S CB 0.797 64.057 63.200 0.100 0.000 0.864 49 S HN 0.066 nan 8.310 nan 0.000 0.536 50 K N 0.067 120.503 120.400 0.060 0.000 2.057 50 K HA -0.070 4.250 4.320 0.000 0.000 0.206 50 K C 0.737 177.363 176.600 0.043 0.000 1.050 50 K CA 1.133 57.448 56.287 0.047 0.000 0.935 50 K CB -0.664 31.863 32.500 0.046 0.000 0.715 50 K HN 0.681 nan 8.250 nan 0.000 0.439 51 L N 0.989 122.243 121.223 0.051 0.000 2.821 51 L HA 0.184 4.525 4.340 0.000 0.000 0.239 51 L C 0.728 177.617 176.870 0.031 0.000 1.391 51 L CA 0.148 55.008 54.840 0.033 0.000 1.231 51 L CB -1.006 41.068 42.059 0.024 0.000 1.598 51 L HN -0.047 nan 8.230 nan 0.000 0.428 52 N N 1.840 120.561 118.700 0.035 0.000 2.192 52 N HA -0.255 4.485 4.740 0.000 0.000 0.188 52 N C 1.331 176.860 175.510 0.031 0.000 1.013 52 N CA 2.001 55.073 53.050 0.037 0.000 0.863 52 N CB 0.133 38.640 38.487 0.033 0.000 0.990 52 N HN 0.757 nan 8.380 nan 0.000 0.430 53 D N -2.018 118.394 120.400 0.021 0.000 2.498 53 D HA 0.063 4.703 4.640 0.000 0.000 0.223 53 D C 1.304 177.608 176.300 0.007 0.000 1.125 53 D CA -0.047 53.963 54.000 0.016 0.000 0.835 53 D CB -0.399 40.409 40.800 0.013 0.000 1.086 53 D HN 0.181 nan 8.370 nan 0.000 0.510 54 R N 0.664 121.164 120.500 0.002 0.000 2.236 54 R HA 0.292 4.632 4.340 0.000 0.000 0.208 54 R C 1.137 177.420 176.300 -0.029 0.000 1.036 54 R CA 0.549 56.642 56.100 -0.012 0.000 1.001 54 R CB 0.192 30.484 30.300 -0.012 0.000 0.896 54 R HN 0.127 nan 8.270 nan 0.000 0.464 55 A N 1.044 123.847 122.820 -0.029 0.000 2.296 55 A HA 0.249 4.569 4.320 0.000 0.000 0.264 55 A C -0.196 177.379 177.584 -0.015 0.000 1.097 55 A CA -0.124 51.882 52.037 -0.052 0.000 0.811 55 A CB 0.617 19.586 19.000 -0.051 0.000 1.072 55 A HN 0.111 nan 8.150 nan 0.000 0.495 56 D N -2.056 118.336 120.400 -0.014 0.000 3.435 56 D HA 0.598 5.238 4.640 0.000 0.000 0.352 56 D C -1.316 175.040 176.300 0.094 0.000 1.460 56 D CA 0.769 54.794 54.000 0.042 0.000 0.935 56 D CB 1.250 42.060 40.800 0.016 0.000 1.468 56 D HN 0.848 nan 8.370 nan 0.000 0.573 57 S N -0.886 114.889 115.700 0.126 0.000 2.678 57 S HA 0.327 4.797 4.470 0.000 0.000 0.290 57 S C -1.874 172.814 174.600 0.146 0.000 1.047 57 S CA -0.621 57.715 58.200 0.226 0.000 0.851 57 S CB 0.569 64.095 63.200 0.544 0.000 1.058 57 S HN 0.346 nan 8.310 nan 0.000 0.451 58 R N 3.249 123.835 120.500 0.143 0.000 2.419 58 R HA 0.311 4.651 4.340 0.000 0.000 0.305 58 R C 1.155 177.402 176.300 -0.088 0.000 1.242 58 R CA -0.407 55.708 56.100 0.024 0.000 1.105 58 R CB 0.204 30.524 30.300 0.033 0.000 1.116 58 R HN 0.498 nan 8.270 nan 0.000 0.523 59 R N 0.640 120.891 120.500 -0.416 0.000 2.285 59 R HA -0.099 4.241 4.340 0.000 0.000 0.213 59 R C 1.710 177.704 176.300 -0.511 0.000 1.068 59 R CA 1.378 56.833 56.100 -1.075 0.000 1.004 59 R CB 0.074 29.748 30.300 -1.044 0.000 0.873 59 R HN 0.560 nan 8.270 nan 0.000 0.467 60 S N 0.675 116.242 115.700 -0.221 0.000 2.423 60 S HA -0.074 4.396 4.470 0.000 0.000 0.231 60 S C 1.773 176.365 174.600 -0.014 0.000 1.014 60 S CA 0.849 58.992 58.200 -0.096 0.000 0.965 60 S CB -0.151 63.011 63.200 -0.064 0.000 0.785 60 S HN 0.257 nan 8.310 nan 0.000 0.495 61 L N -1.254 119.994 121.223 0.042 0.000 2.567 61 L HA 0.275 4.615 4.340 0.000 0.000 0.225 61 L C 1.781 178.730 176.870 0.131 0.000 1.119 61 L CA -0.170 54.712 54.840 0.070 0.000 0.871 61 L CB -0.385 41.701 42.059 0.046 0.000 1.036 61 L HN 0.254 nan 8.230 nan 0.000 0.459 62 W N 1.147 122.406 121.300 -0.069 0.000 2.392 62 W HA -0.143 4.517 4.660 0.000 0.000 0.279 62 W C 1.996 178.493 176.519 -0.035 0.000 1.225 62 W CA 0.421 57.745 57.345 -0.035 0.000 1.233 62 W CB -0.596 28.997 29.460 0.223 0.000 1.122 62 W HN 0.243 nan 8.180 nan 0.000 0.561 63 D N -0.689 119.833 120.400 0.203 0.000 2.269 63 D HA -0.108 4.533 4.640 0.000 0.000 0.208 63 D C 1.541 177.866 176.300 0.042 0.000 0.963 63 D CA 0.918 54.988 54.000 0.117 0.000 0.864 63 D CB -0.170 40.676 40.800 0.077 0.000 0.936 63 D HN 0.249 nan 8.370 nan 0.000 0.505 64 Q N -0.339 119.454 119.800 -0.012 0.000 2.247 64 Q HA 0.221 4.561 4.340 0.000 0.000 0.204 64 Q C 1.095 177.017 176.000 -0.130 0.000 0.872 64 Q CA 0.089 55.861 55.803 -0.052 0.000 0.951 64 Q CB 0.952 29.662 28.738 -0.046 0.000 1.099 64 Q HN 0.302 nan 8.270 nan 0.000 0.501 65 G N 2.117 110.769 108.800 -0.246 0.000 2.182 65 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 65 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 65 G C -0.184 174.256 174.900 -0.767 0.000 1.042 65 G CA 0.306 45.138 45.100 -0.448 0.000 0.775 65 G HN 0.347 nan 8.290 nan 0.000 0.501 66 N N -0.441 117.765 118.700 -0.823 0.000 2.442 66 N HA 0.682 5.422 4.740 0.000 0.000 0.274 66 N C -0.531 174.555 175.510 -0.706 0.000 1.002 66 N CA -0.809 51.870 53.050 -0.618 0.000 0.910 66 N CB 0.465 38.809 38.487 -0.239 0.000 1.244 66 N HN 0.052 nan 8.380 nan 0.000 0.492 67 F N 4.709 124.537 119.950 -0.204 0.000 2.366 67 F HA 0.419 4.946 4.527 0.000 0.000 0.328 67 F C -1.761 173.888 175.800 -0.250 0.000 1.180 67 F CA -1.978 55.728 58.000 -0.491 0.000 1.232 67 F CB 0.358 38.676 39.000 -1.138 0.000 1.513 67 F HN 0.274 nan 8.300 nan 0.000 0.540 68 P HA 0.070 nan 4.420 nan 0.000 0.274 68 P C -0.562 176.714 177.300 -0.041 0.000 1.264 68 P CA -0.210 62.922 63.100 0.054 0.000 0.795 68 P CB 1.894 33.623 31.700 0.048 0.000 1.064 69 L N 0.849 121.905 121.223 -0.279 0.000 2.573 69 L HA 0.420 4.760 4.340 0.000 0.000 0.260 69 L C -0.779 175.863 176.870 -0.379 0.000 0.997 69 L CA -0.510 54.012 54.840 -0.530 0.000 0.890 69 L CB 0.381 41.579 42.059 -1.435 0.000 1.179 69 L HN 0.202 nan 8.230 nan 0.000 0.439 70 I N 5.484 125.933 120.570 -0.202 0.000 2.287 70 I HA 0.271 4.441 4.170 0.000 0.000 0.290 70 I C -0.015 176.015 176.117 -0.145 0.000 1.069 70 I CA -0.369 60.842 61.300 -0.147 0.000 1.237 70 I CB 0.906 38.864 38.000 -0.071 0.000 1.418 70 I HN 0.371 nan 8.210 nan 0.000 0.481 71 I N 7.473 127.939 120.570 -0.175 0.000 2.365 71 I HA 0.315 4.485 4.170 0.000 0.000 0.291 71 I C 0.198 176.265 176.117 -0.084 0.000 1.004 71 I CA -0.463 60.753 61.300 -0.139 0.000 1.311 71 I CB 1.204 39.097 38.000 -0.178 0.000 1.401 71 I HN 0.579 nan 8.210 nan 0.000 0.491 72 K N 4.086 124.454 120.400 -0.055 0.000 2.385 72 K HA 0.492 4.812 4.320 0.000 0.000 0.248 72 K C -0.279 176.309 176.600 -0.019 0.000 0.955 72 K CA -0.891 55.377 56.287 -0.032 0.000 0.816 72 K CB 1.420 33.906 32.500 -0.025 0.000 1.250 72 K HN 0.318 nan 8.250 nan 0.000 0.434 73 N N -0.040 118.656 118.700 -0.008 0.000 2.725 73 N HA -0.171 4.569 4.740 0.000 0.000 0.249 73 N C -0.763 174.748 175.510 0.003 0.000 1.103 73 N CA 0.901 53.951 53.050 0.001 0.000 0.707 73 N CB -1.599 36.889 38.487 0.002 0.000 1.043 73 N HN 0.608 nan 8.380 nan 0.000 0.553 74 L N -2.090 119.132 121.223 -0.001 0.000 2.490 74 L HA 0.295 4.635 4.340 0.000 0.000 0.274 74 L C 1.169 178.046 176.870 0.012 0.000 1.201 74 L CA 0.093 54.934 54.840 0.001 0.000 0.869 74 L CB 0.220 42.275 42.059 -0.007 0.000 1.123 74 L HN -0.101 nan 8.230 nan 0.000 0.484 75 K N 2.596 123.004 120.400 0.014 0.000 2.894 75 K HA 0.537 4.857 4.320 0.000 0.000 0.325 75 K C 1.032 177.641 176.600 0.014 0.000 0.984 75 K CA 0.128 56.425 56.287 0.017 0.000 1.266 75 K CB 0.040 32.550 32.500 0.017 0.000 1.423 75 K HN 0.677 nan 8.250 nan 0.000 0.614 76 I N 0.532 121.111 120.570 0.014 0.000 4.312 76 I HA -0.002 4.168 4.170 0.000 0.000 0.324 76 I C 1.761 177.881 176.117 0.004 0.000 1.298 76 I CA 0.048 61.351 61.300 0.005 0.000 1.231 76 I CB 0.123 38.133 38.000 0.016 0.000 1.152 76 I HN 0.559 nan 8.210 nan 0.000 0.421 77 E N 2.415 122.622 120.200 0.013 0.000 2.265 77 E HA -0.269 4.081 4.350 0.000 0.000 0.196 77 E C 0.980 177.590 176.600 0.016 0.000 0.996 77 E CA 2.135 58.542 56.400 0.013 0.000 0.832 77 E CB -0.337 29.373 29.700 0.016 0.000 0.756 77 E HN 0.698 nan 8.360 nan 0.000 0.491 78 D N 1.217 121.638 120.400 0.035 0.000 2.234 78 D HA -0.106 4.534 4.640 0.000 0.000 0.205 78 D C 0.646 176.996 176.300 0.084 0.000 0.962 78 D CA 0.727 54.775 54.000 0.080 0.000 0.855 78 D CB -0.454 40.412 40.800 0.110 0.000 0.951 78 D HN 0.114 nan 8.370 nan 0.000 0.500 79 S N 0.250 115.971 115.700 0.035 0.000 2.714 79 S HA 0.151 4.621 4.470 0.000 0.000 0.318 79 S C -0.370 174.191 174.600 -0.065 0.000 1.219 79 S CA -0.325 57.879 58.200 0.006 0.000 1.175 79 S CB 0.307 63.467 63.200 -0.067 0.000 0.961 79 S HN 0.168 nan 8.310 nan 0.000 0.518 80 D N 1.065 121.368 120.400 -0.162 0.000 3.009 80 D HA 0.455 5.095 4.640 0.000 0.000 0.318 80 D C -0.868 175.223 176.300 -0.349 0.000 1.273 80 D CA -0.532 53.284 54.000 -0.306 0.000 1.001 80 D CB 1.309 41.836 40.800 -0.455 0.000 1.411 80 D HN 0.462 nan 8.370 nan 0.000 0.577 81 T N 0.864 115.207 114.554 -0.352 0.000 2.770 81 T HA 0.439 4.789 4.350 0.000 0.000 0.297 81 T C -0.683 173.875 174.700 -0.237 0.000 0.997 81 T CA -0.324 61.657 62.100 -0.197 0.000 0.949 81 T CB -0.229 68.591 68.868 -0.081 0.000 0.941 81 T HN 0.073 nan 8.240 nan 0.000 0.457 82 Y N 2.455 122.832 120.300 0.129 0.000 2.334 82 Y HA 0.600 5.150 4.550 0.000 0.000 0.328 82 Y C 0.500 176.545 175.900 0.240 0.000 1.130 82 Y CA -1.284 56.952 58.100 0.227 0.000 1.163 82 Y CB 0.795 39.435 38.460 0.299 0.000 1.207 82 Y HN 0.478 nan 8.280 nan 0.000 0.471 83 I N 2.315 123.107 120.570 0.370 0.000 2.509 83 I HA 0.298 4.468 4.170 0.000 0.000 0.293 83 I C -0.862 175.193 176.117 -0.103 0.000 1.020 83 I CA -0.679 60.689 61.300 0.114 0.000 1.088 83 I CB 1.774 39.806 38.000 0.053 0.000 1.267 83 I HN 0.573 nan 8.210 nan 0.000 0.430 84 c N 5.768 124.104 118.600 -0.440 0.000 2.288 84 c HA 0.260 4.830 4.570 0.000 0.000 0.328 84 c C 0.545 174.371 174.090 -0.440 0.000 1.071 84 c CA -0.472 55.312 56.329 -0.908 0.000 1.594 84 c CB -1.056 40.580 42.510 -1.457 0.000 1.700 84 c HN 0.846 nan 8.230 nan 0.000 0.436 85 E N 2.883 122.936 120.200 -0.246 0.000 1.881 85 E HA 0.225 4.575 4.350 0.000 0.000 0.264 85 E C -0.414 176.114 176.600 -0.119 0.000 1.243 85 E CA 0.037 56.357 56.400 -0.133 0.000 0.965 85 E CB 0.488 30.146 29.700 -0.070 0.000 1.055 85 E HN 0.626 nan 8.360 nan 0.000 0.412 86 V N 5.129 124.954 119.914 -0.149 0.000 2.334 86 V HA 0.172 4.292 4.120 0.000 0.000 0.281 86 V C -0.084 175.951 176.094 -0.098 0.000 1.016 86 V CA -0.266 61.948 62.300 -0.143 0.000 0.832 86 V CB 0.855 32.566 31.823 -0.186 0.000 0.999 86 V HN 0.969 nan 8.190 nan 0.000 0.439 87 E N 4.709 124.858 120.200 -0.085 0.000 2.320 87 E HA -0.259 4.091 4.350 0.000 0.000 0.234 87 E C 0.613 177.185 176.600 -0.046 0.000 1.183 87 E CA 0.765 57.129 56.400 -0.060 0.000 0.713 87 E CB -0.769 28.900 29.700 -0.051 0.000 1.226 87 E HN 1.096 nan 8.360 nan 0.000 0.382 88 D N -1.523 118.849 120.400 -0.047 0.000 2.884 88 D HA -0.229 4.411 4.640 0.000 0.000 0.186 88 D C 0.105 176.380 176.300 -0.042 0.000 1.520 88 D CA 2.101 56.077 54.000 -0.040 0.000 1.997 88 D CB -1.010 39.772 40.800 -0.030 0.000 1.362 88 D HN 0.489 nan 8.370 nan 0.000 0.474 89 Q N 2.270 122.045 119.800 -0.043 0.000 2.815 89 Q HA 0.131 4.471 4.340 0.000 0.000 0.235 89 Q C 0.174 176.139 176.000 -0.060 0.000 1.354 89 Q CA 0.211 55.989 55.803 -0.042 0.000 0.953 89 Q CB 0.231 28.950 28.738 -0.032 0.000 1.613 89 Q HN 0.388 nan 8.270 nan 0.000 0.572 90 K N 0.082 120.444 120.400 -0.063 0.000 2.276 90 K HA 0.270 4.590 4.320 0.000 0.000 0.259 90 K C -0.432 176.122 176.600 -0.078 0.000 1.001 90 K CA -0.172 56.063 56.287 -0.086 0.000 0.927 90 K CB 0.977 33.434 32.500 -0.072 0.000 0.969 90 K HN 0.171 nan 8.250 nan 0.000 0.490 91 E N 0.770 120.906 120.200 -0.107 0.000 2.314 91 E HA 0.202 4.552 4.350 0.000 0.000 0.272 91 E C -1.307 175.267 176.600 -0.043 0.000 0.884 91 E CA -0.776 55.583 56.400 -0.069 0.000 0.753 91 E CB 2.428 32.084 29.700 -0.073 0.000 1.213 91 E HN 0.557 nan 8.360 nan 0.000 0.432 92 E N 0.925 121.134 120.200 0.015 0.000 2.221 92 E HA 0.634 4.984 4.350 0.000 0.000 0.268 92 E C -1.471 175.198 176.600 0.114 0.000 0.933 92 E CA -0.971 55.470 56.400 0.068 0.000 0.809 92 E CB 2.794 32.523 29.700 0.048 0.000 1.190 92 E HN 0.091 nan 8.360 nan 0.000 0.406 93 V N 2.077 122.101 119.914 0.182 0.000 2.777 93 V HA 0.177 4.297 4.120 0.000 0.000 0.306 93 V C -1.572 174.633 176.094 0.185 0.000 1.112 93 V CA -0.582 61.831 62.300 0.188 0.000 0.917 93 V CB 2.155 34.129 31.823 0.252 0.000 1.018 93 V HN 0.643 nan 8.190 nan 0.000 0.426 94 Q N 4.111 123.982 119.800 0.119 0.000 2.256 94 Q HA 0.635 4.975 4.340 0.000 0.000 0.254 94 Q C -1.319 174.738 176.000 0.096 0.000 0.916 94 Q CA -0.119 55.734 55.803 0.082 0.000 0.932 94 Q CB 1.702 30.467 28.738 0.045 0.000 1.207 94 Q HN 0.751 nan 8.270 nan 0.000 0.426 95 L N 4.865 126.148 121.223 0.100 0.000 2.313 95 L HA 0.534 4.874 4.340 0.000 0.000 0.283 95 L C -1.787 175.067 176.870 -0.027 0.000 1.013 95 L CA -0.490 54.404 54.840 0.089 0.000 0.816 95 L CB 1.239 43.453 42.059 0.257 0.000 1.236 95 L HN 0.597 nan 8.230 nan 0.000 0.419 96 L N 6.324 127.476 121.223 -0.118 0.000 2.362 96 L HA 0.588 4.928 4.340 0.000 0.000 0.275 96 L C -0.741 175.854 176.870 -0.459 0.000 0.998 96 L CA -0.632 54.006 54.840 -0.338 0.000 0.820 96 L CB 1.919 43.723 42.059 -0.425 0.000 1.270 96 L HN 0.294 nan 8.230 nan 0.000 0.415 97 V N 3.924 123.532 119.914 -0.509 0.000 2.349 97 V HA 0.484 4.604 4.120 0.000 0.000 0.284 97 V C -0.352 175.553 176.094 -0.314 0.000 1.014 97 V CA -0.506 61.602 62.300 -0.321 0.000 0.826 97 V CB 1.116 32.870 31.823 -0.115 0.000 1.009 97 V HN 0.389 nan 8.190 nan 0.000 0.431 98 F N 1.937 121.959 119.950 0.121 0.000 2.497 98 F HA 0.957 5.484 4.527 0.000 0.000 0.331 98 F C 0.847 176.762 175.800 0.191 0.000 1.060 98 F CA -1.065 57.028 58.000 0.156 0.000 0.989 98 F CB 2.117 41.241 39.000 0.207 0.000 1.245 98 F HN 0.578 nan 8.300 nan 0.000 0.486 99 G N 0.937 109.931 108.800 0.323 0.000 2.755 99 G HA2 0.590 4.550 3.960 0.000 0.000 0.297 99 G HA3 0.590 4.550 3.960 0.000 0.000 0.297 99 G C -2.259 172.546 174.900 -0.158 0.000 1.441 99 G CA -0.629 44.499 45.100 0.046 0.000 0.964 99 G HN 0.589 nan 8.290 nan 0.000 0.540 100 L N 0.434 121.377 121.223 -0.466 0.000 2.323 100 L HA 0.933 5.273 4.340 0.000 0.000 0.265 100 L C 0.175 176.885 176.870 -0.267 0.000 1.012 100 L CA -0.770 53.840 54.840 -0.383 0.000 0.820 100 L CB 2.819 44.549 42.059 -0.549 0.000 1.334 100 L HN 0.746 nan 8.230 nan 0.000 0.427 101 T N 0.691 115.143 114.554 -0.169 0.000 2.749 101 T HA 0.711 5.061 4.350 0.000 0.000 0.310 101 T C -1.923 172.719 174.700 -0.096 0.000 1.496 101 T CA -0.207 61.821 62.100 -0.120 0.000 1.006 101 T CB 1.633 70.450 68.868 -0.085 0.000 1.457 101 T HN 0.708 nan 8.240 nan 0.000 0.497 102 A N 1.870 124.641 122.820 -0.082 0.000 2.337 102 A HA 0.706 5.026 4.320 0.000 0.000 0.329 102 A C 0.214 177.766 177.584 -0.054 0.000 1.146 102 A CA -0.652 51.340 52.037 -0.075 0.000 0.800 102 A CB 0.807 19.755 19.000 -0.087 0.000 1.220 102 A HN 0.721 nan 8.150 nan 0.000 0.472 103 N N 0.816 119.487 118.700 -0.049 0.000 2.378 103 N HA 0.209 4.949 4.740 0.000 0.000 0.243 103 N C -0.626 174.864 175.510 -0.033 0.000 1.137 103 N CA 0.466 53.494 53.050 -0.036 0.000 0.862 103 N CB 0.586 39.055 38.487 -0.031 0.000 1.116 103 N HN 0.511 nan 8.380 nan 0.000 0.499 104 S N -0.340 115.337 115.700 -0.037 0.000 2.548 104 S HA 0.080 4.550 4.470 0.000 0.000 0.278 104 S C -1.637 172.947 174.600 -0.026 0.000 1.150 104 S CA -0.835 57.346 58.200 -0.031 0.000 0.907 104 S CB 1.112 64.290 63.200 -0.037 0.000 1.108 104 S HN 0.117 nan 8.310 nan 0.000 0.459 105 D N 2.229 122.625 120.400 -0.007 0.000 2.583 105 D HA 0.061 4.701 4.640 0.000 0.000 0.232 105 D C 1.769 178.086 176.300 0.028 0.000 1.128 105 D CA 1.082 55.097 54.000 0.025 0.000 0.859 105 D CB 1.082 41.904 40.800 0.037 0.000 1.169 105 D HN 0.619 nan 8.370 nan 0.000 0.481 106 T N 0.709 115.287 114.554 0.040 0.000 3.007 106 T HA -0.169 4.181 4.350 0.000 0.000 0.270 106 T C 0.763 175.404 174.700 -0.098 0.000 1.107 106 T CA 0.743 62.809 62.100 -0.056 0.000 1.118 106 T CB -0.376 68.434 68.868 -0.097 0.000 0.889 106 T HN 0.398 nan 8.240 nan 0.000 0.506 107 H N 1.048 120.090 119.070 -0.047 0.000 3.045 107 H HA 0.554 5.110 4.556 0.000 0.000 0.254 107 H C -0.361 174.945 175.328 -0.036 0.000 1.747 107 H CA -0.543 55.484 56.048 -0.035 0.000 1.444 107 H CB -0.716 29.033 29.762 -0.023 0.000 1.778 107 H HN 0.254 nan 8.280 nan 0.000 0.544 108 L N 1.537 122.762 121.223 0.004 0.000 2.375 108 L HA 0.331 4.671 4.340 0.000 0.000 0.268 108 L C 0.252 177.122 176.870 -0.001 0.000 1.058 108 L CA -0.576 54.260 54.840 -0.007 0.000 0.803 108 L CB 1.222 43.253 42.059 -0.045 0.000 1.212 108 L HN 0.395 nan 8.230 nan 0.000 0.451 109 L N 0.745 121.968 121.223 0.001 0.000 2.456 109 L HA 0.267 4.607 4.340 0.000 0.000 0.257 109 L C 0.434 177.303 176.870 -0.001 0.000 1.162 109 L CA -0.259 54.584 54.840 0.004 0.000 0.808 109 L CB 1.033 43.096 42.059 0.005 0.000 1.136 109 L HN 0.605 nan 8.230 nan 0.000 0.466 110 Q N 1.443 121.246 119.800 0.005 0.000 2.244 110 Q HA 0.181 4.521 4.340 0.000 0.000 0.278 110 Q C 0.602 176.606 176.000 0.006 0.000 1.093 110 Q CA 1.000 56.808 55.803 0.007 0.000 0.916 110 Q CB 0.237 28.982 28.738 0.012 0.000 1.159 110 Q HN 0.898 nan 8.270 nan 0.000 0.384 111 G N 3.022 111.825 108.800 0.005 0.000 2.313 111 G HA2 -0.256 3.705 3.960 0.000 0.000 0.215 111 G HA3 -0.256 3.705 3.960 0.000 0.000 0.215 111 G C -0.002 174.896 174.900 -0.003 0.000 1.023 111 G CA -0.043 45.060 45.100 0.005 0.000 0.626 111 G HN 0.626 nan 8.290 nan 0.000 0.503 112 Q N 1.150 120.944 119.800 -0.010 0.000 2.428 112 Q HA 0.474 4.814 4.340 0.000 0.000 0.276 112 Q C 0.179 176.161 176.000 -0.028 0.000 1.059 112 Q CA 0.649 56.442 55.803 -0.017 0.000 0.923 112 Q CB 0.574 29.301 28.738 -0.018 0.000 1.283 112 Q HN 0.366 nan 8.270 nan 0.000 0.447 113 S N 1.392 117.074 115.700 -0.030 0.000 2.610 113 S HA 0.446 4.916 4.470 0.000 0.000 0.273 113 S C -0.705 173.859 174.600 -0.060 0.000 1.274 113 S CA -0.697 57.479 58.200 -0.040 0.000 1.023 113 S CB 0.717 63.900 63.200 -0.028 0.000 0.962 113 S HN 0.387 nan 8.310 nan 0.000 0.523 114 L N 3.062 124.235 121.223 -0.084 0.000 2.372 114 L HA 0.429 4.769 4.340 0.000 0.000 0.273 114 L C -0.945 175.866 176.870 -0.098 0.000 0.989 114 L CA -0.221 54.553 54.840 -0.110 0.000 0.841 114 L CB 1.263 43.214 42.059 -0.180 0.000 1.225 114 L HN 0.577 nan 8.230 nan 0.000 0.414 115 T N 6.620 121.128 114.554 -0.076 0.000 2.762 115 T HA 0.398 4.748 4.350 0.000 0.000 0.303 115 T C 0.370 175.029 174.700 -0.067 0.000 0.977 115 T CA -0.172 61.892 62.100 -0.061 0.000 0.961 115 T CB 0.345 69.187 68.868 -0.043 0.000 0.944 115 T HN 0.411 nan 8.240 nan 0.000 0.481 116 L N 5.130 126.310 121.223 -0.070 0.000 2.295 116 L HA 0.272 4.613 4.340 0.000 0.000 0.288 116 L C 1.085 177.921 176.870 -0.056 0.000 1.079 116 L CA -0.612 54.184 54.840 -0.073 0.000 0.830 116 L CB 0.254 42.268 42.059 -0.074 0.000 1.200 116 L HN 0.659 nan 8.230 nan 0.000 0.438 117 T N 2.033 116.553 114.554 -0.055 0.000 2.771 117 T HA 0.480 4.830 4.350 0.000 0.000 0.291 117 T C -0.402 174.269 174.700 -0.048 0.000 0.954 117 T CA -0.693 61.382 62.100 -0.042 0.000 1.045 117 T CB 1.699 70.547 68.868 -0.033 0.000 0.917 117 T HN 0.405 nan 8.240 nan 0.000 0.484 118 L N 1.839 123.042 121.223 -0.033 0.000 2.334 118 L HA 0.729 5.069 4.340 0.000 0.000 0.275 118 L C -0.274 176.601 176.870 0.010 0.000 1.036 118 L CA -0.765 54.060 54.840 -0.026 0.000 0.807 118 L CB 1.651 43.695 42.059 -0.026 0.000 1.231 118 L HN 0.667 nan 8.230 nan 0.000 0.438 119 E N 2.591 122.813 120.200 0.037 0.000 2.063 119 E HA 0.321 4.671 4.350 0.000 0.000 0.265 119 E C -1.135 175.560 176.600 0.158 0.000 0.919 119 E CA -0.280 56.163 56.400 0.071 0.000 0.756 119 E CB 0.905 30.635 29.700 0.049 0.000 1.120 119 E HN 0.604 nan 8.360 nan 0.000 0.414 120 S N 3.420 119.214 115.700 0.157 0.000 2.549 120 S HA 0.788 5.258 4.470 0.000 0.000 0.297 120 S C -2.429 172.276 174.600 0.175 0.000 1.115 120 S CA -1.647 56.708 58.200 0.258 0.000 1.059 120 S CB 1.417 64.739 63.200 0.203 0.000 1.046 120 S HN 0.215 nan 8.310 nan 0.000 0.506 121 P HA 0.377 nan 4.420 nan 0.000 0.278 121 P C -2.691 174.657 177.300 0.080 0.000 1.238 121 P CA -1.588 61.557 63.100 0.075 0.000 0.794 121 P CB -0.514 31.186 31.700 -0.000 0.000 0.955 122 P HA 0.207 nan 4.420 nan 0.000 0.264 122 P C 0.524 177.846 177.300 0.037 0.000 1.537 122 P CA 0.569 63.693 63.100 0.041 0.000 1.189 122 P CB -0.177 31.538 31.700 0.025 0.000 1.687 123 G N 0.511 109.343 108.800 0.055 0.000 4.339 123 G HA2 0.006 3.966 3.960 0.000 0.000 0.163 123 G HA3 0.006 3.966 3.960 0.000 0.000 0.163 123 G C -0.169 174.772 174.900 0.070 0.000 1.118 123 G CA 0.048 45.178 45.100 0.049 0.000 1.022 123 G HN 0.470 nan 8.290 nan 0.000 0.337 124 S N 0.525 116.292 115.700 0.111 0.000 2.608 124 S HA 0.607 5.077 4.470 0.000 0.000 0.291 124 S C 0.143 174.827 174.600 0.139 0.000 1.146 124 S CA 0.524 58.803 58.200 0.133 0.000 1.043 124 S CB 1.341 64.653 63.200 0.186 0.000 1.037 124 S HN 1.197 nan 8.310 nan 0.000 0.520 125 S N 4.343 120.095 115.700 0.086 0.000 2.423 125 S HA 0.515 4.985 4.470 0.000 0.000 0.317 125 S C -2.556 172.038 174.600 -0.010 0.000 1.065 125 S CA -1.234 56.990 58.200 0.041 0.000 1.111 125 S CB 0.712 63.926 63.200 0.024 0.000 0.968 125 S HN 0.617 nan 8.310 nan 0.000 0.474 126 P HA 0.179 nan 4.420 nan 0.000 0.271 126 P C -0.713 176.493 177.300 -0.157 0.000 1.233 126 P CA -0.446 62.484 63.100 -0.284 0.000 0.789 126 P CB 0.437 31.852 31.700 -0.475 0.000 0.951 127 S N 0.049 115.655 115.700 -0.158 0.000 2.399 127 S HA 0.277 4.747 4.470 0.000 0.000 0.215 127 S C 0.047 174.609 174.600 -0.064 0.000 1.456 127 S CA -0.708 57.444 58.200 -0.080 0.000 1.199 127 S CB 0.134 63.305 63.200 -0.049 0.000 1.063 127 S HN 0.179 nan 8.310 nan 0.000 0.476 128 V N 2.601 122.486 119.914 -0.048 0.000 2.740 128 V HA 0.332 4.452 4.120 0.000 0.000 0.303 128 V C 0.479 176.582 176.094 0.015 0.000 1.054 128 V CA -0.059 62.236 62.300 -0.008 0.000 1.106 128 V CB 0.874 32.697 31.823 0.001 0.000 0.957 128 V HN 0.881 nan 8.190 nan 0.000 0.486 129 Q N 2.871 122.695 119.800 0.041 0.000 3.891 129 Q HA 0.279 4.619 4.340 0.000 0.000 0.190 129 Q C -1.082 174.961 176.000 0.071 0.000 0.886 129 Q CA -0.358 55.471 55.803 0.042 0.000 0.747 129 Q CB 1.146 29.896 28.738 0.020 0.000 1.476 129 Q HN 0.879 nan 8.270 nan 0.000 0.452 130 c N 1.464 120.129 118.600 0.107 0.000 2.639 130 c HA 0.562 5.132 4.570 0.000 0.000 0.360 130 c C 0.349 174.498 174.090 0.099 0.000 1.351 130 c CA -0.093 56.338 56.329 0.170 0.000 2.408 130 c CB 0.454 43.135 42.510 0.284 0.000 2.517 130 c HN 0.852 nan 8.230 nan 0.000 0.696 131 R N 0.737 121.274 120.500 0.062 0.000 2.603 131 R HA 0.379 4.719 4.340 0.000 0.000 0.280 131 R C -0.315 175.698 176.300 -0.479 0.000 1.185 131 R CA 0.057 56.059 56.100 -0.164 0.000 1.039 131 R CB 1.035 31.274 30.300 -0.102 0.000 1.247 131 R HN 0.932 nan 8.270 nan 0.000 0.413 132 S N 3.501 118.589 115.700 -1.020 0.000 2.641 132 S HA 0.351 4.821 4.470 0.000 0.000 0.261 132 S C -1.679 172.461 174.600 -0.768 0.000 1.257 132 S CA -0.944 56.235 58.200 -1.702 0.000 0.983 132 S CB 0.844 62.953 63.200 -1.819 0.000 0.990 132 S HN 0.540 nan 8.310 nan 0.000 0.572 133 P HA -0.032 nan 4.420 nan 0.000 0.221 133 P C 1.461 178.631 177.300 -0.217 0.000 1.145 133 P CA 0.910 63.851 63.100 -0.266 0.000 0.795 133 P CB 0.040 31.652 31.700 -0.146 0.000 0.775 134 R N -0.742 119.599 120.500 -0.266 0.000 2.052 134 R HA 0.162 4.502 4.340 0.000 0.000 0.226 134 R C 1.488 177.678 176.300 -0.182 0.000 1.145 134 R CA 2.011 58.001 56.100 -0.184 0.000 0.952 134 R CB -0.718 29.482 30.300 -0.168 0.000 0.847 134 R HN 0.220 nan 8.270 nan 0.000 0.431 135 G N -0.587 108.064 108.800 -0.248 0.000 2.276 135 G HA2 -0.148 3.812 3.960 0.000 0.000 0.177 135 G HA3 -0.148 3.812 3.960 0.000 0.000 0.177 135 G C -0.819 173.983 174.900 -0.163 0.000 1.017 135 G CA -0.335 44.649 45.100 -0.193 0.000 0.750 135 G HN 0.188 nan 8.290 nan 0.000 0.506 136 K N 1.621 121.906 120.400 -0.191 0.000 2.245 136 K HA 0.163 4.484 4.320 0.000 0.000 0.281 136 K C -0.104 176.449 176.600 -0.079 0.000 1.079 136 K CA -0.258 55.963 56.287 -0.110 0.000 1.000 136 K CB -0.008 32.445 32.500 -0.079 0.000 1.038 136 K HN 0.229 nan 8.250 nan 0.000 0.430 137 N N 2.648 121.320 118.700 -0.047 0.000 2.513 137 N HA 0.187 4.927 4.740 0.000 0.000 0.268 137 N C -0.465 175.056 175.510 0.019 0.000 1.180 137 N CA 0.135 53.177 53.050 -0.013 0.000 0.948 137 N CB 0.594 39.072 38.487 -0.015 0.000 1.083 137 N HN 0.338 nan 8.380 nan 0.000 0.455 138 I N 1.139 121.738 120.570 0.048 0.000 2.466 138 I HA 0.254 4.424 4.170 0.000 0.000 0.289 138 I C -0.164 175.980 176.117 0.045 0.000 1.026 138 I CA -0.724 60.608 61.300 0.055 0.000 1.078 138 I CB 1.747 39.800 38.000 0.089 0.000 1.249 138 I HN 0.184 nan 8.210 nan 0.000 0.429 139 Q N 3.633 123.450 119.800 0.028 0.000 2.245 139 Q HA 0.737 5.077 4.340 0.000 0.000 0.256 139 Q C -0.036 175.973 176.000 0.015 0.000 0.942 139 Q CA -0.554 55.261 55.803 0.019 0.000 0.896 139 Q CB 2.930 31.674 28.738 0.010 0.000 1.272 139 Q HN 0.930 nan 8.270 nan 0.000 0.442 140 G N -0.214 108.591 108.800 0.008 0.000 2.871 140 G HA2 0.647 4.607 3.960 0.000 0.000 0.282 140 G HA3 0.647 4.607 3.960 0.000 0.000 0.282 140 G C -0.377 174.517 174.900 -0.009 0.000 1.212 140 G CA 0.174 45.276 45.100 0.002 0.000 0.812 140 G HN 0.659 nan 8.290 nan 0.000 0.547 141 G N -0.687 108.105 108.800 -0.013 0.000 2.683 141 G HA2 0.305 4.265 3.960 0.000 0.000 0.149 141 G HA3 0.305 4.265 3.960 0.000 0.000 0.149 141 G C 1.178 176.062 174.900 -0.027 0.000 1.467 141 G CA 1.157 46.243 45.100 -0.022 0.000 0.806 141 G HN 0.685 nan 8.290 nan 0.000 0.709 142 K N 0.837 121.228 120.400 -0.015 0.000 2.098 142 K HA 0.199 4.519 4.320 0.000 0.000 0.203 142 K C 0.971 177.563 176.600 -0.014 0.000 1.051 142 K CA 1.745 58.025 56.287 -0.011 0.000 0.957 142 K CB -0.268 32.231 32.500 -0.002 0.000 0.738 142 K HN 0.558 nan 8.250 nan 0.000 0.447 143 T N -2.099 112.448 114.554 -0.012 0.000 2.887 143 T HA 0.641 4.991 4.350 0.000 0.000 0.292 143 T C -1.332 173.363 174.700 -0.008 0.000 1.087 143 T CA -0.974 61.118 62.100 -0.014 0.000 1.009 143 T CB 1.664 70.523 68.868 -0.014 0.000 1.203 143 T HN -0.045 nan 8.240 nan 0.000 0.518 144 L N 1.968 123.186 121.223 -0.009 0.000 2.580 144 L HA 0.632 4.972 4.340 0.000 0.000 0.266 144 L C -0.691 176.175 176.870 -0.007 0.000 0.955 144 L CA -0.110 54.731 54.840 0.002 0.000 0.886 144 L CB 1.958 44.028 42.059 0.019 0.000 1.263 144 L HN 1.138 nan 8.230 nan 0.000 0.406 145 S N 3.011 118.708 115.700 -0.004 0.000 2.568 145 S HA 0.907 5.377 4.470 0.000 0.000 0.302 145 S C -0.440 174.159 174.600 -0.001 0.000 1.082 145 S CA -0.583 57.606 58.200 -0.018 0.000 1.009 145 S CB 1.950 65.138 63.200 -0.020 0.000 1.069 145 S HN 0.884 nan 8.310 nan 0.000 0.500 146 V N 0.517 120.418 119.914 -0.022 0.000 2.370 146 V HA 0.586 4.706 4.120 0.000 0.000 0.283 146 V C 0.676 176.772 176.094 0.003 0.000 1.023 146 V CA -0.511 61.795 62.300 0.010 0.000 0.857 146 V CB 0.368 32.189 31.823 -0.003 0.000 0.985 146 V HN 0.915 nan 8.190 nan 0.000 0.443 147 S N 3.293 119.007 115.700 0.024 0.000 2.407 147 S HA -0.070 4.400 4.470 0.000 0.000 0.192 147 S C 0.884 175.495 174.600 0.018 0.000 1.169 147 S CA 0.806 59.016 58.200 0.016 0.000 1.496 147 S CB -0.321 62.892 63.200 0.021 0.000 0.918 147 S HN 0.975 nan 8.310 nan 0.000 0.388 148 Q N 1.373 121.190 119.800 0.029 0.000 2.271 148 Q HA 0.209 4.549 4.340 0.000 0.000 0.273 148 Q C -1.453 174.575 176.000 0.047 0.000 1.051 148 Q CA -0.109 55.713 55.803 0.031 0.000 0.901 148 Q CB 0.184 28.941 28.738 0.031 0.000 1.174 148 Q HN 0.276 nan 8.270 nan 0.000 0.385 149 L N 5.062 126.305 121.223 0.034 0.000 2.297 149 L HA 0.341 4.681 4.340 0.000 0.000 0.277 149 L C -0.235 176.665 176.870 0.050 0.000 1.040 149 L CA 0.081 54.949 54.840 0.046 0.000 0.867 149 L CB 1.183 43.241 42.059 -0.001 0.000 1.244 149 L HN 0.756 nan 8.230 nan 0.000 0.433 150 E N 2.237 122.480 120.200 0.073 0.000 2.405 150 E HA 0.126 4.476 4.350 0.000 0.000 0.253 150 E C 0.729 177.364 176.600 0.059 0.000 1.257 150 E CA -0.295 56.139 56.400 0.057 0.000 0.960 150 E CB 0.810 30.543 29.700 0.055 0.000 1.077 150 E HN 0.654 nan 8.360 nan 0.000 0.512 151 L N 0.725 121.974 121.223 0.044 0.000 2.179 151 L HA -0.095 4.245 4.340 0.000 0.000 0.208 151 L C 1.997 178.896 176.870 0.048 0.000 1.096 151 L CA 0.510 55.373 54.840 0.039 0.000 0.779 151 L CB -0.102 41.973 42.059 0.028 0.000 0.922 151 L HN 0.430 nan 8.230 nan 0.000 0.443 152 Q N -0.053 119.775 119.800 0.047 0.000 2.373 152 Q HA -0.062 4.278 4.340 0.000 0.000 0.206 152 Q C 0.420 176.459 176.000 0.065 0.000 0.942 152 Q CA 0.537 56.365 55.803 0.042 0.000 0.953 152 Q CB 0.101 28.853 28.738 0.024 0.000 1.022 152 Q HN 0.447 nan 8.270 nan 0.000 0.502 153 D N -0.356 120.113 120.400 0.115 0.000 2.350 153 D HA 0.027 4.668 4.640 0.000 0.000 0.213 153 D C 0.053 176.518 176.300 0.276 0.000 1.031 153 D CA 0.169 54.306 54.000 0.228 0.000 0.861 153 D CB 0.438 41.443 40.800 0.340 0.000 0.926 153 D HN -0.052 nan 8.370 nan 0.000 0.520 154 S N 0.176 115.964 115.700 0.147 0.000 2.549 154 S HA 0.458 4.928 4.470 0.000 0.000 0.286 154 S C 0.914 175.585 174.600 0.119 0.000 1.314 154 S CA 0.465 58.731 58.200 0.110 0.000 1.062 154 S CB 1.232 64.463 63.200 0.051 0.000 0.865 154 S HN 0.469 nan 8.310 nan 0.000 0.498 155 G N 1.827 110.700 108.800 0.123 0.000 2.240 155 G HA2 0.208 4.169 3.960 0.000 0.000 0.199 155 G HA3 0.208 4.169 3.960 0.000 0.000 0.199 155 G C -0.641 174.363 174.900 0.173 0.000 1.342 155 G CA -0.282 44.886 45.100 0.113 0.000 1.145 155 G HN 1.076 nan 8.290 nan 0.000 0.477 156 T N -2.251 112.408 114.554 0.174 0.000 2.829 156 T HA 0.637 4.987 4.350 0.000 0.000 0.280 156 T C -1.243 173.631 174.700 0.290 0.000 0.999 156 T CA -0.388 61.843 62.100 0.218 0.000 0.983 156 T CB 2.029 70.968 68.868 0.119 0.000 0.968 156 T HN 0.687 nan 8.240 nan 0.000 0.446 157 W N 1.447 122.751 121.300 0.008 0.000 2.512 157 W HA 0.545 5.205 4.660 0.000 0.000 0.335 157 W C -0.028 176.512 176.519 0.036 0.000 1.088 157 W CA -0.774 56.580 57.345 0.016 0.000 1.236 157 W CB 1.661 31.127 29.460 0.011 0.000 1.307 157 W HN 0.630 nan 8.180 nan 0.000 0.567 158 T N 2.565 117.229 114.554 0.184 0.000 3.149 158 T HA 0.229 4.579 4.350 0.000 0.000 0.373 158 T C -0.671 174.127 174.700 0.163 0.000 1.364 158 T CA -0.403 61.782 62.100 0.141 0.000 1.110 158 T CB -0.348 68.550 68.868 0.050 0.000 1.127 158 T HN 0.274 nan 8.240 nan 0.000 0.576 159 c N 3.943 122.688 118.600 0.242 0.000 2.227 159 c HA 0.379 4.949 4.570 0.000 0.000 0.333 159 c C 1.189 175.429 174.090 0.250 0.000 1.145 159 c CA -0.680 55.795 56.329 0.242 0.000 1.643 159 c CB -1.353 41.310 42.510 0.256 0.000 2.185 159 c HN 0.712 nan 8.230 nan 0.000 0.497 160 T N 3.284 117.910 114.554 0.120 0.000 2.743 160 T HA 0.323 4.673 4.350 0.000 0.000 0.293 160 T C 0.112 174.829 174.700 0.028 0.000 0.945 160 T CA -0.169 61.947 62.100 0.027 0.000 1.030 160 T CB 0.870 69.730 68.868 -0.014 0.000 0.912 160 T HN 0.393 nan 8.240 nan 0.000 0.483 161 V N 5.801 125.710 119.914 -0.008 0.000 2.364 161 V HA 0.341 4.461 4.120 0.000 0.000 0.272 161 V C -0.113 175.941 176.094 -0.066 0.000 1.036 161 V CA -0.712 61.572 62.300 -0.027 0.000 0.880 161 V CB 0.536 32.361 31.823 0.004 0.000 0.991 161 V HN 0.639 nan 8.190 nan 0.000 0.460 162 L N 4.391 125.579 121.223 -0.058 0.000 2.375 162 L HA 0.785 5.125 4.340 0.000 0.000 0.268 162 L C -0.140 176.715 176.870 -0.026 0.000 1.058 162 L CA -0.145 54.678 54.840 -0.028 0.000 0.803 162 L CB 1.271 43.320 42.059 -0.016 0.000 1.212 162 L HN 0.638 nan 8.230 nan 0.000 0.451 163 Q N 1.776 121.596 119.800 0.033 0.000 2.676 163 Q HA 0.280 4.620 4.340 0.000 0.000 0.223 163 Q C -1.404 174.647 176.000 0.085 0.000 0.807 163 Q CA -0.413 55.432 55.803 0.070 0.000 1.097 163 Q CB 0.339 29.170 28.738 0.156 0.000 1.602 163 Q HN 0.556 nan 8.270 nan 0.000 0.514 164 N N 3.122 121.856 118.700 0.058 0.000 2.814 164 N HA -0.206 4.535 4.740 0.000 0.000 0.247 164 N C -0.524 175.010 175.510 0.039 0.000 1.089 164 N CA 1.370 54.450 53.050 0.050 0.000 0.682 164 N CB -1.101 37.423 38.487 0.063 0.000 0.970 164 N HN 0.824 nan 8.380 nan 0.000 0.554 165 Q N -2.729 117.088 119.800 0.028 0.000 2.439 165 Q HA -0.331 4.009 4.340 0.000 0.000 0.247 165 Q C -1.140 174.872 176.000 0.021 0.000 0.899 165 Q CA 1.808 57.623 55.803 0.020 0.000 1.201 165 Q CB -0.443 28.306 28.738 0.018 0.000 1.608 165 Q HN 0.534 nan 8.270 nan 0.000 0.563 166 K N 0.736 121.154 120.400 0.030 0.000 2.422 166 K HA 0.494 4.815 4.320 0.000 0.000 0.251 166 K C -1.190 175.427 176.600 0.029 0.000 0.933 166 K CA -0.590 55.713 56.287 0.028 0.000 0.798 166 K CB 1.462 33.986 32.500 0.039 0.000 1.238 166 K HN 0.215 nan 8.250 nan 0.000 0.428 167 K N -0.246 120.156 120.400 0.004 0.000 2.482 167 K HA 0.729 5.049 4.320 0.000 0.000 0.257 167 K C -1.044 175.521 176.600 -0.059 0.000 0.969 167 K CA -1.081 55.194 56.287 -0.020 0.000 0.842 167 K CB 1.887 34.366 32.500 -0.035 0.000 1.359 167 K HN 0.242 nan 8.250 nan 0.000 0.441 168 V N -1.309 118.524 119.914 -0.134 0.000 2.385 168 V HA 0.322 4.442 4.120 0.000 0.000 0.277 168 V C -0.983 174.815 176.094 -0.494 0.000 1.012 168 V CA -0.971 61.174 62.300 -0.258 0.000 0.832 168 V CB 0.611 32.286 31.823 -0.246 0.000 1.028 168 V HN 0.768 nan 8.190 nan 0.000 0.436 169 E N 3.796 123.812 120.200 -0.308 0.000 2.414 169 E HA 0.484 4.834 4.350 0.000 0.000 0.263 169 E C -0.604 175.806 176.600 -0.318 0.000 1.000 169 E CA 0.426 56.677 56.400 -0.249 0.000 0.914 169 E CB 0.494 30.139 29.700 -0.092 0.000 0.948 169 E HN 0.637 nan 8.360 nan 0.000 0.444 170 F N 1.380 121.359 119.950 0.049 0.000 2.452 170 F HA 0.508 5.035 4.527 0.000 0.000 0.353 170 F C 0.357 176.191 175.800 0.057 0.000 1.089 170 F CA -0.750 57.282 58.000 0.052 0.000 1.080 170 F CB 1.029 40.062 39.000 0.055 0.000 1.399 170 F HN 0.092 nan 8.300 nan 0.000 0.492 171 K N 1.599 122.177 120.400 0.298 0.000 2.761 171 K HA 0.430 4.750 4.320 0.000 0.000 0.257 171 K C -1.503 175.181 176.600 0.140 0.000 1.053 171 K CA -0.088 56.309 56.287 0.183 0.000 1.035 171 K CB 1.291 33.869 32.500 0.131 0.000 1.267 171 K HN 0.408 nan 8.250 nan 0.000 0.505 172 I N 1.068 121.723 120.570 0.140 0.000 2.577 172 I HA 0.313 4.483 4.170 0.000 0.000 0.305 172 I C -0.120 176.039 176.117 0.069 0.000 0.986 172 I CA -0.846 60.495 61.300 0.068 0.000 1.189 172 I CB 1.370 39.379 38.000 0.015 0.000 1.355 172 I HN 0.327 nan 8.210 nan 0.000 0.476 173 D N 4.953 125.356 120.400 0.005 0.000 2.192 173 D HA 0.514 5.154 4.640 0.000 0.000 0.246 173 D C -0.599 175.639 176.300 -0.103 0.000 1.042 173 D CA -0.094 53.900 54.000 -0.010 0.000 0.847 173 D CB 2.361 43.151 40.800 -0.016 0.000 1.186 173 D HN 0.108 nan 8.370 nan 0.000 0.461 174 I N 2.247 122.759 120.570 -0.096 0.000 2.478 174 I HA 0.242 4.412 4.170 0.000 0.000 0.287 174 I C -0.528 175.506 176.117 -0.139 0.000 1.042 174 I CA -0.742 60.444 61.300 -0.191 0.000 1.067 174 I CB 1.786 39.585 38.000 -0.336 0.000 1.233 174 I HN 0.010 nan 8.210 nan 0.000 0.431 175 V N 7.016 126.792 119.914 -0.230 0.000 2.378 175 V HA 0.473 4.593 4.120 0.000 0.000 0.288 175 V C -0.064 175.962 176.094 -0.113 0.000 1.016 175 V CA -0.717 61.465 62.300 -0.198 0.000 0.840 175 V CB 2.186 33.773 31.823 -0.393 0.000 0.994 175 V HN 0.410 nan 8.190 nan 0.000 0.431 176 V N 6.442 126.331 119.914 -0.041 0.000 2.409 176 V HA 0.606 4.726 4.120 0.000 0.000 0.291 176 V C -0.375 175.723 176.094 0.007 0.000 1.020 176 V CA -0.454 61.839 62.300 -0.012 0.000 0.848 176 V CB 1.723 33.551 31.823 0.009 0.000 0.990 176 V HN 0.627 nan 8.190 nan 0.000 0.430 177 L N 3.779 125.011 121.223 0.014 0.000 2.506 177 L HA 0.981 5.321 4.340 0.000 0.000 0.257 177 L C -0.549 176.334 176.870 0.021 0.000 0.964 177 L CA -0.048 54.805 54.840 0.022 0.000 0.836 177 L CB 2.169 44.246 42.059 0.031 0.000 1.384 177 L HN 0.868 nan 8.230 nan 0.000 0.410 178 A N 0.000 122.831 122.820 0.019 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 52.047 52.037 0.016 0.000 0.836 178 A CB 0.000 19.008 19.000 0.013 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486