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 1qhx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTRMIILNG GSSAGKSGIV RCLQSVLPEP WLAFGVDSLI EAMPLKMQSA DATA SEQUENCE EGGIEFDADG GVSIGPEFRA LEGAWAEGVV AMARAGARII IDDVFLGGAA DATA SEQUENCE AQERWRSFVG DLDVLWVGVR CDGAVAEGRE TARGDRVAGM AAKQAYVVHE DATA SEQUENCE GVEYDVEVDT THKESIECAW AIAAHVVP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 T N 2.887 117.474 114.554 0.055 0.000 2.866 2 T HA 0.212 4.562 4.350 -0.000 0.000 0.293 2 T C -0.128 174.623 174.700 0.084 0.000 1.005 2 T CA 0.607 62.746 62.100 0.065 0.000 1.162 2 T CB -0.173 68.719 68.868 0.040 0.000 0.968 2 T HN 0.425 nan 8.240 nan 0.000 0.530 3 T N 5.725 120.358 114.554 0.130 0.000 2.834 3 T HA 0.138 4.487 4.350 -0.000 0.000 0.298 3 T C 1.342 176.154 174.700 0.186 0.000 0.966 3 T CA -0.732 61.472 62.100 0.173 0.000 1.141 3 T CB 0.764 69.770 68.868 0.231 0.000 0.905 3 T HN 0.413 nan 8.240 nan 0.000 0.535 4 R N 2.049 122.618 120.500 0.114 0.000 2.195 4 R HA 0.349 4.689 4.340 -0.000 0.000 0.197 4 R C 0.459 176.800 176.300 0.068 0.000 0.990 4 R CA 0.394 56.511 56.100 0.027 0.000 1.048 4 R CB 0.100 30.399 30.300 -0.000 0.000 0.997 4 R HN 0.561 nan 8.270 nan 0.000 0.502 5 M N 0.474 120.150 119.600 0.127 0.000 2.433 5 M HA 0.464 4.944 4.480 -0.000 0.000 0.290 5 M C -1.715 174.599 176.300 0.024 0.000 1.173 5 M CA -0.501 54.865 55.300 0.110 0.000 0.905 5 M CB 2.573 35.141 32.600 -0.054 0.000 1.692 5 M HN -0.154 nan 8.290 nan 0.000 0.462 6 I N 5.181 125.753 120.570 0.003 0.000 2.389 6 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 6 I C -1.041 174.926 176.117 -0.250 0.000 0.999 6 I CA -0.564 60.635 61.300 -0.168 0.000 1.129 6 I CB 1.710 39.565 38.000 -0.241 0.000 1.288 6 I HN 0.603 nan 8.210 nan 0.000 0.444 7 I N 7.117 127.467 120.570 -0.367 0.000 2.382 7 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 7 I C -0.838 175.151 176.117 -0.213 0.000 1.007 7 I CA -0.676 60.389 61.300 -0.392 0.000 1.142 7 I CB 1.458 39.031 38.000 -0.711 0.000 1.289 7 I HN 0.284 nan 8.210 nan 0.000 0.453 8 L N 6.246 127.364 121.223 -0.176 0.000 2.307 8 L HA 0.446 4.786 4.340 -0.000 0.000 0.282 8 L C -0.133 176.606 176.870 -0.218 0.000 1.051 8 L CA -0.130 54.614 54.840 -0.159 0.000 0.804 8 L CB 1.102 43.077 42.059 -0.140 0.000 1.197 8 L HN 0.510 nan 8.230 nan 0.000 0.431 9 N N 1.210 119.751 118.700 -0.266 0.000 2.295 9 N HA 0.845 5.585 4.740 -0.000 0.000 0.293 9 N C -0.845 174.547 175.510 -0.198 0.000 1.040 9 N CA -0.206 52.580 53.050 -0.439 0.000 0.840 9 N CB 2.132 40.088 38.487 -0.885 0.000 1.468 9 N HN 0.731 nan 8.380 nan 0.000 0.478 10 G N 0.033 108.721 108.800 -0.186 0.000 2.489 10 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 10 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 10 G C -0.581 174.241 174.900 -0.131 0.000 1.487 10 G CA -0.380 44.660 45.100 -0.099 0.000 0.795 10 G HN 0.662 nan 8.290 nan 0.000 0.513 11 G N -0.435 108.286 108.800 -0.132 0.000 2.634 11 G HA2 0.469 4.429 3.960 -0.000 0.000 0.255 11 G HA3 0.469 4.429 3.960 -0.000 0.000 0.255 11 G C 0.660 175.521 174.900 -0.065 0.000 1.205 11 G CA 0.700 45.737 45.100 -0.106 0.000 0.884 11 G HN 1.287 nan 8.290 nan 0.000 0.549 12 S N -0.923 114.751 115.700 -0.044 0.000 2.549 12 S HA 0.263 4.733 4.470 -0.000 0.000 0.286 12 S C 1.295 175.867 174.600 -0.047 0.000 1.314 12 S CA 0.811 58.992 58.200 -0.031 0.000 1.062 12 S CB 0.124 63.316 63.200 -0.012 0.000 0.865 12 S HN 1.276 nan 8.310 nan 0.000 0.498 13 S N 1.703 117.376 115.700 -0.046 0.000 3.228 13 S HA -0.233 4.237 4.470 -0.000 0.000 0.282 13 S C 1.070 175.631 174.600 -0.064 0.000 1.286 13 S CA 0.809 58.977 58.200 -0.053 0.000 1.066 13 S CB -1.872 61.297 63.200 -0.052 0.000 1.277 13 S HN 1.158 nan 8.310 nan 0.000 0.661 14 A N 0.448 123.228 122.820 -0.067 0.000 2.119 14 A HA 0.478 4.798 4.320 -0.000 0.000 0.217 14 A C 1.962 179.499 177.584 -0.079 0.000 1.153 14 A CA 1.338 53.331 52.037 -0.074 0.000 0.692 14 A CB -0.647 18.316 19.000 -0.063 0.000 0.799 14 A HN 2.091 nan 8.150 nan 0.000 0.458 15 G N -1.006 107.751 108.800 -0.073 0.000 2.138 15 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.193 15 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.193 15 G C 0.790 175.641 174.900 -0.081 0.000 0.998 15 G CA 0.516 45.569 45.100 -0.078 0.000 0.668 15 G HN 0.459 nan 8.290 nan 0.000 0.516 16 K N 0.652 121.009 120.400 -0.072 0.000 2.009 16 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 16 K C 2.619 179.180 176.600 -0.065 0.000 1.049 16 K CA 1.866 58.109 56.287 -0.073 0.000 0.929 16 K CB -0.326 32.139 32.500 -0.058 0.000 0.714 16 K HN 0.358 nan 8.250 nan 0.000 0.440 17 S N 0.586 116.258 115.700 -0.047 0.000 2.399 17 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 17 S C 2.118 176.685 174.600 -0.055 0.000 1.022 17 S CA 1.264 59.441 58.200 -0.039 0.000 0.983 17 S CB -0.513 62.673 63.200 -0.024 0.000 0.803 17 S HN 0.571 nan 8.310 nan 0.000 0.480 18 G N 1.815 110.575 108.800 -0.067 0.000 2.402 18 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 18 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 18 G C 1.333 176.174 174.900 -0.099 0.000 1.162 18 G CA 0.518 45.571 45.100 -0.079 0.000 0.777 18 G HN 0.493 nan 8.290 nan 0.000 0.539 19 I N 0.480 120.984 120.570 -0.109 0.000 2.226 19 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 19 I C 2.776 178.819 176.117 -0.123 0.000 1.100 19 I CA 0.501 61.723 61.300 -0.131 0.000 1.374 19 I CB -0.267 37.652 38.000 -0.134 0.000 1.057 19 I HN 0.017 nan 8.210 nan 0.000 0.413 20 V N 0.964 120.817 119.914 -0.102 0.000 2.332 20 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 20 V C 2.523 178.567 176.094 -0.083 0.000 1.055 20 V CA 1.903 64.146 62.300 -0.095 0.000 1.038 20 V CB -0.791 30.994 31.823 -0.064 0.000 0.651 20 V HN 0.393 nan 8.190 nan 0.000 0.450 21 R N -1.151 119.307 120.500 -0.069 0.000 2.148 21 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 21 R C 2.305 178.568 176.300 -0.061 0.000 1.103 21 R CA 1.547 57.614 56.100 -0.055 0.000 0.983 21 R CB -0.669 29.603 30.300 -0.047 0.000 0.874 21 R HN 0.468 nan 8.270 nan 0.000 0.451 22 C N 0.645 119.892 119.300 -0.088 0.000 2.466 22 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 22 C C 2.581 177.521 174.990 -0.083 0.000 1.288 22 C CA 0.405 59.364 59.018 -0.098 0.000 1.722 22 C CB -0.756 26.887 27.740 -0.163 0.000 2.017 22 C HN 0.435 nan 8.230 nan 0.000 0.488 23 L N 0.356 121.511 121.223 -0.114 0.000 2.046 23 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 23 L C 2.799 179.599 176.870 -0.118 0.000 1.077 23 L CA 1.576 56.326 54.840 -0.149 0.000 0.747 23 L CB -0.734 41.184 42.059 -0.235 0.000 0.896 23 L HN 0.472 nan 8.230 nan 0.000 0.432 24 Q N -1.204 118.556 119.800 -0.067 0.000 2.170 24 Q HA -0.206 4.134 4.340 -0.000 0.000 0.203 24 Q C 2.416 178.434 176.000 0.030 0.000 0.976 24 Q CA 1.715 57.524 55.803 0.010 0.000 0.858 24 Q CB -0.139 28.608 28.738 0.016 0.000 0.907 24 Q HN 0.397 nan 8.270 nan 0.000 0.433 25 S N -0.271 115.434 115.700 0.009 0.000 2.377 25 S HA -0.071 4.399 4.470 -0.000 0.000 0.223 25 S C 1.982 176.611 174.600 0.048 0.000 1.030 25 S CA 0.633 58.849 58.200 0.028 0.000 0.970 25 S CB 0.010 63.221 63.200 0.018 0.000 0.830 25 S HN 0.172 nan 8.310 nan 0.000 0.473 26 V N 2.352 122.294 119.914 0.047 0.000 2.244 26 V HA 0.053 4.173 4.120 -0.000 0.000 0.244 26 V C 1.179 177.309 176.094 0.060 0.000 1.042 26 V CA 0.946 63.295 62.300 0.081 0.000 1.006 26 V CB -0.752 31.146 31.823 0.126 0.000 0.641 26 V HN 0.420 nan 8.190 nan 0.000 0.446 27 L N 2.597 123.833 121.223 0.022 0.000 2.559 27 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 27 L C -0.508 176.447 176.870 0.142 0.000 1.205 27 L CA -0.718 54.157 54.840 0.058 0.000 0.907 27 L CB -0.094 41.927 42.059 -0.064 0.000 1.153 27 L HN 0.206 nan 8.230 nan 0.000 0.490 28 P HA -0.124 nan 4.420 nan 0.000 0.216 28 P C 0.166 177.540 177.300 0.123 0.000 1.153 28 P CA 1.207 64.372 63.100 0.110 0.000 0.848 28 P CB 0.271 32.021 31.700 0.083 0.000 0.787 29 E N 0.957 121.262 120.200 0.175 0.000 2.319 29 E HA 0.241 4.591 4.350 -0.000 0.000 0.268 29 E C -2.041 174.634 176.600 0.126 0.000 1.050 29 E CA -2.498 53.957 56.400 0.093 0.000 0.878 29 E CB -0.119 29.587 29.700 0.010 0.000 1.066 29 E HN 0.264 nan 8.360 nan 0.000 0.406 30 P HA 0.095 nan 4.420 nan 0.000 0.276 30 P C -1.009 176.234 177.300 -0.096 0.000 1.253 30 P CA -0.094 63.015 63.100 0.015 0.000 0.766 30 P CB 0.176 31.859 31.700 -0.028 0.000 0.845 31 W N 3.391 124.660 121.300 -0.053 0.000 2.475 31 W HA 0.424 5.084 4.660 -0.000 0.000 0.317 31 W C 0.048 176.495 176.519 -0.121 0.000 1.046 31 W CA -0.520 56.781 57.345 -0.074 0.000 1.215 31 W CB 1.211 30.630 29.460 -0.067 0.000 1.335 31 W HN 0.188 nan 8.180 nan 0.000 0.471 32 L N 3.742 124.957 121.223 -0.014 0.000 2.331 32 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 32 L C 0.465 177.163 176.870 -0.287 0.000 1.106 32 L CA -0.603 54.109 54.840 -0.212 0.000 0.824 32 L CB 0.676 42.573 42.059 -0.270 0.000 1.142 32 L HN 0.534 nan 8.230 nan 0.000 0.443 33 A N 4.999 127.556 122.820 -0.438 0.000 2.303 33 A HA 0.801 5.121 4.320 -0.000 0.000 0.320 33 A C -1.092 176.218 177.584 -0.457 0.000 1.192 33 A CA -0.315 51.537 52.037 -0.308 0.000 0.821 33 A CB 0.504 19.430 19.000 -0.124 0.000 1.188 33 A HN 0.577 nan 8.150 nan 0.000 0.492 34 F N 1.056 121.105 119.950 0.165 0.000 2.599 34 F HA 0.779 5.306 4.527 0.000 0.000 0.311 34 F C 0.749 176.740 175.800 0.318 0.000 1.076 34 F CA -0.174 57.988 58.000 0.271 0.000 0.937 34 F CB 2.976 42.214 39.000 0.396 0.000 1.282 34 F HN 0.918 nan 8.300 nan 0.000 0.460 35 G N 0.015 109.139 108.800 0.539 0.000 2.561 35 G HA2 0.315 4.275 3.960 -0.000 0.000 0.310 35 G HA3 0.315 4.275 3.960 -0.000 0.000 0.310 35 G C -0.406 174.624 174.900 0.216 0.000 1.292 35 G CA -0.098 45.238 45.100 0.394 0.000 0.811 35 G HN 0.627 nan 8.290 nan 0.000 0.482 36 V N 0.354 120.378 119.914 0.184 0.000 2.332 36 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 36 V C 2.168 178.308 176.094 0.075 0.000 1.055 36 V CA 3.199 65.569 62.300 0.117 0.000 1.038 36 V CB -0.558 31.365 31.823 0.167 0.000 0.651 36 V HN 0.646 nan 8.190 nan 0.000 0.450 37 D N 0.251 120.701 120.400 0.084 0.000 2.097 37 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 37 D C 2.432 178.759 176.300 0.045 0.000 0.989 37 D CA 1.900 55.935 54.000 0.059 0.000 0.827 37 D CB -0.344 40.485 40.800 0.049 0.000 0.966 37 D HN 0.703 nan 8.370 nan 0.000 0.456 38 S N 0.416 116.162 115.700 0.077 0.000 2.406 38 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 38 S C 2.131 176.712 174.600 -0.030 0.000 1.020 38 S CA 0.201 58.455 58.200 0.089 0.000 0.965 38 S CB -0.470 62.881 63.200 0.251 0.000 0.798 38 S HN 0.209 nan 8.310 nan 0.000 0.488 39 L N 0.922 122.036 121.223 -0.182 0.000 2.005 39 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 39 L C 2.485 179.188 176.870 -0.278 0.000 1.072 39 L CA 1.665 56.220 54.840 -0.475 0.000 0.744 39 L CB -0.478 41.062 42.059 -0.864 0.000 0.895 39 L HN 0.352 nan 8.230 nan 0.000 0.433 40 I N 0.037 120.539 120.570 -0.113 0.000 2.286 40 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 40 I C 2.464 178.571 176.117 -0.017 0.000 1.115 40 I CA 1.231 62.532 61.300 0.001 0.000 1.392 40 I CB -0.211 37.873 38.000 0.140 0.000 1.065 40 I HN 0.334 nan 8.210 nan 0.000 0.418 41 E N 1.616 121.804 120.200 -0.019 0.000 2.110 41 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 41 E C 2.039 178.623 176.600 -0.027 0.000 0.988 41 E CA 1.739 58.133 56.400 -0.009 0.000 0.804 41 E CB -0.133 29.573 29.700 0.010 0.000 0.745 41 E HN 0.420 nan 8.360 nan 0.000 0.458 42 A N 0.141 122.924 122.820 -0.062 0.000 2.067 42 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 42 A C 1.218 178.745 177.584 -0.095 0.000 1.156 42 A CA 0.392 52.386 52.037 -0.072 0.000 0.683 42 A CB -0.360 18.583 19.000 -0.096 0.000 0.808 42 A HN 0.284 nan 8.150 nan 0.000 0.455 43 M N 0.395 119.919 119.600 -0.126 0.000 2.241 43 M HA 0.232 4.712 4.480 -0.000 0.000 0.335 43 M C -2.289 173.974 176.300 -0.063 0.000 1.122 43 M CA -1.764 53.459 55.300 -0.130 0.000 1.164 43 M CB 0.126 32.613 32.600 -0.188 0.000 1.459 43 M HN -0.091 nan 8.290 nan 0.000 0.461 44 P HA -0.066 nan 4.420 nan 0.000 0.266 44 P C 0.340 177.639 177.300 -0.002 0.000 1.195 44 P CA -0.126 62.960 63.100 -0.023 0.000 0.768 44 P CB 0.431 32.117 31.700 -0.023 0.000 0.838 45 L N 4.948 126.176 121.223 0.007 0.000 2.127 45 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 45 L C 1.941 178.831 176.870 0.034 0.000 1.089 45 L CA 1.877 56.732 54.840 0.024 0.000 0.757 45 L CB -0.912 41.158 42.059 0.018 0.000 0.899 45 L HN 0.353 nan 8.230 nan 0.000 0.434 46 K N -1.305 119.109 120.400 0.023 0.000 2.442 46 K HA -0.214 4.106 4.320 -0.000 0.000 0.198 46 K C 1.877 178.498 176.600 0.035 0.000 1.042 46 K CA 1.511 57.813 56.287 0.025 0.000 0.958 46 K CB -0.613 31.895 32.500 0.014 0.000 0.766 46 K HN 0.314 nan 8.250 nan 0.000 0.474 47 M N 1.950 121.573 119.600 0.038 0.000 2.279 47 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 47 M C 1.472 177.828 176.300 0.093 0.000 1.062 47 M CA 1.685 57.020 55.300 0.059 0.000 1.099 47 M CB -0.123 32.505 32.600 0.047 0.000 1.394 47 M HN 0.184 nan 8.290 nan 0.000 0.426 48 Q N -1.309 118.551 119.800 0.100 0.000 2.444 48 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 48 Q C 0.701 176.749 176.000 0.079 0.000 0.948 48 Q CA 0.650 56.526 55.803 0.123 0.000 0.946 48 Q CB 0.238 29.085 28.738 0.182 0.000 1.027 48 Q HN 0.439 nan 8.270 nan 0.000 0.513 49 S N -0.778 114.954 115.700 0.053 0.000 2.787 49 S HA 0.289 4.759 4.470 -0.000 0.000 0.255 49 S C 0.095 174.708 174.600 0.022 0.000 1.051 49 S CA -0.342 57.879 58.200 0.035 0.000 1.124 49 S CB 0.976 64.195 63.200 0.033 0.000 1.104 49 S HN 0.336 nan 8.310 nan 0.000 0.623 50 A N 1.915 124.750 122.820 0.024 0.000 2.287 50 A HA 0.496 4.816 4.320 -0.000 0.000 0.273 50 A C 1.369 178.959 177.584 0.009 0.000 1.091 50 A CA -0.422 51.626 52.037 0.018 0.000 0.817 50 A CB 0.421 19.437 19.000 0.026 0.000 1.069 50 A HN 0.247 nan 8.150 nan 0.000 0.492 51 E N 1.314 121.518 120.200 0.007 0.000 2.037 51 E HA -0.223 4.127 4.350 -0.000 0.000 0.214 51 E C 1.221 177.820 176.600 -0.002 0.000 1.041 51 E CA 1.887 58.287 56.400 0.002 0.000 0.872 51 E CB -0.848 28.854 29.700 0.004 0.000 0.785 51 E HN 0.753 nan 8.360 nan 0.000 0.476 52 G N 0.897 109.702 108.800 0.009 0.000 4.098 52 G HA2 0.424 4.384 3.960 -0.000 0.000 0.300 52 G HA3 0.424 4.384 3.960 -0.000 0.000 0.300 52 G C 0.421 175.349 174.900 0.046 0.000 1.187 52 G CA 0.187 45.295 45.100 0.013 0.000 0.964 52 G HN 0.385 nan 8.290 nan 0.000 0.559 53 G N 0.082 108.908 108.800 0.044 0.000 2.975 53 G HA2 0.519 4.479 3.960 -0.000 0.000 0.159 53 G HA3 0.519 4.479 3.960 -0.000 0.000 0.159 53 G C -0.236 174.682 174.900 0.031 0.000 1.525 53 G CA -0.648 44.518 45.100 0.110 0.000 1.075 53 G HN 0.401 nan 8.290 nan 0.000 0.574 54 I N -0.505 120.060 120.570 -0.008 0.000 2.569 54 I HA 0.574 4.744 4.170 -0.000 0.000 0.296 54 I C -1.181 174.753 176.117 -0.305 0.000 1.028 54 I CA -0.740 60.383 61.300 -0.295 0.000 1.082 54 I CB 2.209 39.969 38.000 -0.399 0.000 1.264 54 I HN 0.493 nan 8.210 nan 0.000 0.429 55 E N 6.709 126.644 120.200 -0.443 0.000 2.246 55 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 55 E C -1.918 174.424 176.600 -0.431 0.000 0.880 55 E CA -0.649 55.566 56.400 -0.309 0.000 0.762 55 E CB 1.356 30.967 29.700 -0.149 0.000 1.180 55 E HN 0.495 nan 8.360 nan 0.000 0.416 56 F N 3.383 123.315 119.950 -0.030 0.000 2.371 56 F HA 0.246 4.773 4.527 0.000 0.000 0.363 56 F C 0.409 176.197 175.800 -0.020 0.000 1.122 56 F CA -0.739 57.244 58.000 -0.028 0.000 1.129 56 F CB 0.766 39.753 39.000 -0.022 0.000 1.173 56 F HN 0.326 nan 8.300 nan 0.000 0.489 57 D N 1.659 122.120 120.400 0.101 0.000 2.368 57 D HA 0.146 4.786 4.640 -0.000 0.000 0.240 57 D C 1.079 177.426 176.300 0.078 0.000 1.169 57 D CA 0.012 54.049 54.000 0.062 0.000 0.906 57 D CB 0.975 41.792 40.800 0.029 0.000 1.187 57 D HN 0.565 nan 8.370 nan 0.000 0.435 58 A N 0.982 123.832 122.820 0.050 0.000 2.119 58 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 58 A C 1.088 178.691 177.584 0.032 0.000 1.153 58 A CA 1.230 53.291 52.037 0.039 0.000 0.692 58 A CB -0.378 18.638 19.000 0.026 0.000 0.799 58 A HN 0.613 nan 8.150 nan 0.000 0.458 59 D N -3.367 117.053 120.400 0.033 0.000 2.340 59 D HA 0.362 5.002 4.640 -0.000 0.000 0.217 59 D C 1.015 177.334 176.300 0.033 0.000 1.081 59 D CA 0.692 54.708 54.000 0.027 0.000 0.842 59 D CB -0.087 40.725 40.800 0.021 0.000 0.934 59 D HN 0.509 nan 8.370 nan 0.000 0.511 60 G N -0.925 107.905 108.800 0.050 0.000 2.176 60 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.232 60 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.232 60 G C 0.640 175.583 174.900 0.071 0.000 0.986 60 G CA -0.270 44.867 45.100 0.062 0.000 0.643 60 G HN 0.758 nan 8.290 nan 0.000 0.522 61 G N -1.012 107.820 108.800 0.052 0.000 2.572 61 G HA2 0.631 4.591 3.960 -0.000 0.000 0.261 61 G HA3 0.631 4.591 3.960 -0.000 0.000 0.261 61 G C -0.403 174.498 174.900 0.002 0.000 1.197 61 G CA 0.260 45.373 45.100 0.022 0.000 0.870 61 G HN 1.085 nan 8.290 nan 0.000 0.548 62 V N 0.199 120.076 119.914 -0.062 0.000 2.686 62 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 62 V C -0.329 175.637 176.094 -0.213 0.000 1.065 62 V CA -0.766 61.420 62.300 -0.191 0.000 0.894 62 V CB 2.006 33.721 31.823 -0.179 0.000 1.004 62 V HN 0.783 nan 8.190 nan 0.000 0.424 63 S N 5.487 121.015 115.700 -0.285 0.000 2.502 63 S HA 0.720 5.190 4.470 -0.000 0.000 0.304 63 S C -0.765 173.649 174.600 -0.310 0.000 1.097 63 S CA -0.544 57.518 58.200 -0.229 0.000 1.045 63 S CB 1.464 64.568 63.200 -0.160 0.000 1.019 63 S HN 0.480 nan 8.310 nan 0.000 0.481 64 I N 2.766 123.171 120.570 -0.274 0.000 2.406 64 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 64 I C 0.844 176.869 176.117 -0.152 0.000 0.999 64 I CA -0.316 60.785 61.300 -0.330 0.000 1.124 64 I CB 0.930 38.687 38.000 -0.405 0.000 1.289 64 I HN 0.740 nan 8.210 nan 0.000 0.441 65 G N 6.765 115.516 108.800 -0.081 0.000 2.531 65 G HA2 0.547 4.507 3.960 -0.000 0.000 0.313 65 G HA3 0.547 4.507 3.960 -0.000 0.000 0.313 65 G C -1.734 173.194 174.900 0.045 0.000 1.238 65 G CA -0.977 44.116 45.100 -0.012 0.000 0.994 65 G HN 0.408 nan 8.290 nan 0.000 0.493 66 P HA -0.076 nan 4.420 nan 0.000 0.218 66 P C 1.191 178.528 177.300 0.062 0.000 1.149 66 P CA 0.914 64.041 63.100 0.046 0.000 0.817 66 P CB 0.395 32.109 31.700 0.024 0.000 0.785 67 E N -0.597 119.640 120.200 0.060 0.000 2.051 67 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 67 E C 1.927 178.564 176.600 0.061 0.000 0.991 67 E CA 0.943 57.371 56.400 0.047 0.000 0.799 67 E CB -0.925 28.798 29.700 0.039 0.000 0.748 67 E HN 0.239 nan 8.360 nan 0.000 0.449 68 F N 1.926 121.850 119.950 -0.043 0.000 2.102 68 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 68 F C 2.440 178.210 175.800 -0.049 0.000 1.105 68 F CA 1.489 59.456 58.000 -0.055 0.000 1.239 68 F CB -0.057 38.901 39.000 -0.070 0.000 0.991 68 F HN -0.126 nan 8.300 nan 0.000 0.474 69 R N 0.100 120.777 120.500 0.295 0.000 2.091 69 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 69 R C 2.456 178.799 176.300 0.071 0.000 1.136 69 R CA 1.250 57.464 56.100 0.190 0.000 0.959 69 R CB -1.002 29.374 30.300 0.127 0.000 0.856 69 R HN 0.400 nan 8.270 nan 0.000 0.437 70 A N 1.426 124.270 122.820 0.040 0.000 1.892 70 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 70 A C 2.208 179.775 177.584 -0.028 0.000 1.188 70 A CA 1.311 53.355 52.037 0.013 0.000 0.631 70 A CB -0.670 18.333 19.000 0.005 0.000 0.822 70 A HN 0.216 nan 8.150 nan 0.000 0.447 71 L N -1.023 120.146 121.223 -0.089 0.000 1.994 71 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 71 L C 2.767 179.558 176.870 -0.132 0.000 1.071 71 L CA 2.000 56.755 54.840 -0.142 0.000 0.745 71 L CB -0.512 41.395 42.059 -0.254 0.000 0.892 71 L HN 0.689 nan 8.230 nan 0.000 0.431 72 E N -0.099 119.983 120.200 -0.197 0.000 2.097 72 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 72 E C 2.022 178.606 176.600 -0.027 0.000 1.000 72 E CA 1.443 57.791 56.400 -0.087 0.000 0.804 72 E CB -0.210 29.482 29.700 -0.013 0.000 0.740 72 E HN 0.506 nan 8.360 nan 0.000 0.454 73 G N 0.537 109.288 108.800 -0.081 0.000 2.421 73 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 73 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 73 G C 1.676 176.378 174.900 -0.329 0.000 1.171 73 G CA 1.018 45.996 45.100 -0.202 0.000 0.775 73 G HN 0.441 nan 8.290 nan 0.000 0.543 74 A N -0.075 122.672 122.820 -0.120 0.000 1.930 74 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 74 A C 2.145 179.657 177.584 -0.120 0.000 1.175 74 A CA 1.589 53.568 52.037 -0.098 0.000 0.627 74 A CB -0.721 18.256 19.000 -0.038 0.000 0.815 74 A HN 0.604 nan 8.150 nan 0.000 0.443 75 W N 0.873 122.006 121.300 -0.277 0.000 2.358 75 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 75 W C 2.289 178.635 176.519 -0.288 0.000 1.208 75 W CA 1.986 59.175 57.345 -0.259 0.000 1.274 75 W CB -0.224 29.091 29.460 -0.241 0.000 1.138 75 W HN 0.334 nan 8.180 nan 0.000 0.515 76 A N 0.534 123.038 122.820 -0.527 0.000 1.902 76 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 76 A C 1.833 179.032 177.584 -0.643 0.000 1.181 76 A CA 1.953 53.469 52.037 -0.868 0.000 0.623 76 A CB -0.930 17.205 19.000 -1.442 0.000 0.818 76 A HN 0.498 nan 8.150 nan 0.000 0.443 77 E N -0.678 119.167 120.200 -0.593 0.000 2.153 77 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 77 E C 2.084 178.565 176.600 -0.197 0.000 0.988 77 E CA 0.713 56.966 56.400 -0.244 0.000 0.811 77 E CB -0.330 29.305 29.700 -0.109 0.000 0.746 77 E HN 0.631 nan 8.360 nan 0.000 0.466 78 G N 1.320 109.954 108.800 -0.276 0.000 2.404 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 78 G C 1.866 176.602 174.900 -0.274 0.000 1.174 78 G CA 1.177 46.130 45.100 -0.245 0.000 0.780 78 G HN 0.286 nan 8.290 nan 0.000 0.537 79 V N -0.941 118.710 119.914 -0.439 0.000 2.427 79 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 79 V C 2.674 178.687 176.094 -0.136 0.000 1.051 79 V CA 1.613 63.720 62.300 -0.322 0.000 1.048 79 V CB -0.838 30.708 31.823 -0.463 0.000 0.666 79 V HN 0.134 nan 8.190 nan 0.000 0.456 80 V N 1.138 120.988 119.914 -0.107 0.000 2.343 80 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 80 V C 3.116 179.196 176.094 -0.022 0.000 1.051 80 V CA 2.217 64.509 62.300 -0.015 0.000 1.036 80 V CB -1.189 30.668 31.823 0.057 0.000 0.654 80 V HN 0.660 nan 8.190 nan 0.000 0.451 81 A N -0.884 121.910 122.820 -0.044 0.000 1.972 81 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 81 A C 2.228 179.792 177.584 -0.034 0.000 1.169 81 A CA 2.061 54.078 52.037 -0.032 0.000 0.635 81 A CB -0.459 18.516 19.000 -0.041 0.000 0.810 81 A HN 0.505 nan 8.150 nan 0.000 0.446 82 M N -0.719 118.855 119.600 -0.044 0.000 2.086 82 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 82 M C 2.580 178.862 176.300 -0.030 0.000 1.067 82 M CA 1.489 56.775 55.300 -0.023 0.000 1.116 82 M CB -0.399 32.207 32.600 0.010 0.000 1.348 82 M HN 0.491 nan 8.290 nan 0.000 0.407 83 A N 0.077 122.877 122.820 -0.032 0.000 1.877 83 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 83 A C 2.081 179.640 177.584 -0.042 0.000 1.186 83 A CA 1.808 53.816 52.037 -0.048 0.000 0.620 83 A CB -0.630 18.350 19.000 -0.034 0.000 0.822 83 A HN 0.344 nan 8.150 nan 0.000 0.443 84 R N -0.369 120.118 120.500 -0.022 0.000 2.127 84 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 84 R C 1.966 178.252 176.300 -0.022 0.000 1.134 84 R CA 1.405 57.497 56.100 -0.013 0.000 0.975 84 R CB -0.440 29.859 30.300 -0.001 0.000 0.865 84 R HN 0.480 nan 8.270 nan 0.000 0.447 85 A N -1.394 121.409 122.820 -0.027 0.000 2.238 85 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 85 A C 1.299 178.858 177.584 -0.042 0.000 1.177 85 A CA 0.792 52.812 52.037 -0.029 0.000 0.804 85 A CB -0.145 18.840 19.000 -0.024 0.000 0.823 85 A HN 0.469 nan 8.150 nan 0.000 0.482 86 G N -2.498 106.267 108.800 -0.059 0.000 2.184 86 G HA2 0.159 4.119 3.960 -0.000 0.000 0.206 86 G HA3 0.159 4.119 3.960 -0.000 0.000 0.206 86 G C 0.299 175.123 174.900 -0.128 0.000 0.995 86 G CA 0.011 45.061 45.100 -0.084 0.000 0.651 86 G HN 1.512 nan 8.290 nan 0.000 0.511 87 A N 0.723 123.471 122.820 -0.120 0.000 2.320 87 A HA 0.757 5.077 4.320 -0.000 0.000 0.287 87 A C 0.640 178.072 177.584 -0.253 0.000 1.181 87 A CA -0.333 51.608 52.037 -0.159 0.000 0.831 87 A CB 0.306 19.260 19.000 -0.076 0.000 1.102 87 A HN 0.433 nan 8.150 nan 0.000 0.513 88 R N 2.215 122.433 120.500 -0.470 0.000 2.316 88 R HA 0.319 4.659 4.340 -0.000 0.000 0.314 88 R C -0.657 175.403 176.300 -0.399 0.000 1.069 88 R CA -0.036 55.551 56.100 -0.855 0.000 0.959 88 R CB 0.365 29.472 30.300 -1.988 0.000 0.987 88 R HN 0.519 nan 8.270 nan 0.000 0.446 89 I N 5.097 125.623 120.570 -0.073 0.000 2.404 89 I HA 0.365 4.534 4.170 -0.000 0.000 0.293 89 I C 0.258 176.551 176.117 0.293 0.000 0.992 89 I CA -0.828 60.552 61.300 0.133 0.000 1.149 89 I CB 1.578 39.628 38.000 0.084 0.000 1.315 89 I HN 0.543 nan 8.210 nan 0.000 0.446 90 I N 6.161 126.860 120.570 0.214 0.000 2.378 90 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 90 I C -0.479 175.665 176.117 0.045 0.000 0.992 90 I CA -0.577 60.778 61.300 0.091 0.000 1.154 90 I CB 1.953 39.969 38.000 0.027 0.000 1.315 90 I HN 0.224 nan 8.210 nan 0.000 0.448 91 I N 5.804 126.361 120.570 -0.022 0.000 2.406 91 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 91 I C -0.678 175.444 176.117 0.008 0.000 0.999 91 I CA -0.507 60.812 61.300 0.032 0.000 1.124 91 I CB 1.831 39.755 38.000 -0.128 0.000 1.289 91 I HN 0.559 nan 8.210 nan 0.000 0.441 92 D N 5.082 125.545 120.400 0.105 0.000 2.408 92 D HA 0.491 5.131 4.640 -0.000 0.000 0.243 92 D C -1.103 175.289 176.300 0.154 0.000 1.075 92 D CA -0.184 53.851 54.000 0.058 0.000 0.832 92 D CB 2.706 43.522 40.800 0.026 0.000 1.162 92 D HN 0.350 nan 8.370 nan 0.000 0.515 93 D N 1.288 121.764 120.400 0.126 0.000 2.592 93 D HA 0.489 5.129 4.640 -0.000 0.000 0.263 93 D C -1.348 175.026 176.300 0.123 0.000 1.132 93 D CA -0.830 53.331 54.000 0.268 0.000 0.996 93 D CB 2.415 43.584 40.800 0.613 0.000 1.442 93 D HN 0.134 nan 8.370 nan 0.000 0.486 94 V N 2.497 122.556 119.914 0.241 0.000 2.349 94 V HA 0.298 4.417 4.120 -0.000 0.000 0.284 94 V C -0.397 175.926 176.094 0.381 0.000 1.014 94 V CA -0.752 61.642 62.300 0.158 0.000 0.826 94 V CB 0.921 32.810 31.823 0.110 0.000 1.009 94 V HN 0.388 nan 8.190 nan 0.000 0.431 95 F N 5.428 125.459 119.950 0.136 0.000 2.678 95 F HA 0.280 4.807 4.527 0.000 0.000 0.358 95 F C 1.424 177.266 175.800 0.069 0.000 1.256 95 F CA -0.676 57.413 58.000 0.149 0.000 1.278 95 F CB -0.623 38.485 39.000 0.181 0.000 1.681 95 F HN 0.422 nan 8.300 nan 0.000 0.661 96 L N 0.969 122.327 121.223 0.224 0.000 2.079 96 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 96 L C 2.305 179.227 176.870 0.087 0.000 1.081 96 L CA 1.510 56.414 54.840 0.106 0.000 0.752 96 L CB -0.529 41.557 42.059 0.046 0.000 0.896 96 L HN 0.583 nan 8.230 nan 0.000 0.433 97 G N -1.112 107.742 108.800 0.089 0.000 3.314 97 G HA2 0.365 4.325 3.960 -0.000 0.000 0.238 97 G HA3 0.365 4.325 3.960 -0.000 0.000 0.238 97 G C 1.054 175.990 174.900 0.060 0.000 1.184 97 G CA 0.381 45.510 45.100 0.049 0.000 0.806 97 G HN 0.510 nan 8.290 nan 0.000 0.536 98 G N 0.531 109.404 108.800 0.123 0.000 2.611 98 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.301 98 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.301 98 G C 1.630 176.584 174.900 0.090 0.000 1.233 98 G CA 1.366 46.549 45.100 0.138 0.000 0.993 98 G HN 1.229 nan 8.290 nan 0.000 0.553 99 A N -0.380 122.464 122.820 0.039 0.000 1.948 99 A HA 0.177 4.497 4.320 -0.000 0.000 0.220 99 A C 3.063 180.610 177.584 -0.061 0.000 1.177 99 A CA 3.758 55.782 52.037 -0.022 0.000 0.636 99 A CB -1.113 17.867 19.000 -0.033 0.000 0.815 99 A HN 2.296 nan 8.150 nan 0.000 0.449 100 A N -0.248 122.546 122.820 -0.043 0.000 1.940 100 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 100 A C 2.493 180.021 177.584 -0.092 0.000 1.176 100 A CA 2.214 54.217 52.037 -0.057 0.000 0.631 100 A CB -0.964 18.015 19.000 -0.034 0.000 0.814 100 A HN 1.118 nan 8.150 nan 0.000 0.446 101 A N -0.844 121.899 122.820 -0.128 0.000 1.930 101 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 101 A C 2.188 179.526 177.584 -0.410 0.000 1.175 101 A CA 1.770 53.656 52.037 -0.252 0.000 0.627 101 A CB -0.533 18.308 19.000 -0.266 0.000 0.815 101 A HN 0.680 nan 8.150 nan 0.000 0.443 102 Q N -0.743 118.792 119.800 -0.442 0.000 2.119 102 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 102 Q C 1.931 177.908 176.000 -0.038 0.000 0.972 102 Q CA 1.789 57.444 55.803 -0.247 0.000 0.847 102 Q CB -0.130 28.507 28.738 -0.168 0.000 0.903 102 Q HN 0.578 nan 8.270 nan 0.000 0.433 103 E N 0.715 120.864 120.200 -0.085 0.000 2.077 103 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 103 E C 1.898 178.485 176.600 -0.021 0.000 0.989 103 E CA 1.335 57.702 56.400 -0.054 0.000 0.800 103 E CB -0.117 29.538 29.700 -0.075 0.000 0.746 103 E HN 0.328 nan 8.360 nan 0.000 0.452 104 R N -1.138 119.336 120.500 -0.043 0.000 2.091 104 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 104 R C 2.122 178.442 176.300 0.034 0.000 1.136 104 R CA 1.817 57.869 56.100 -0.081 0.000 0.959 104 R CB -0.582 29.671 30.300 -0.079 0.000 0.856 104 R HN 0.300 nan 8.270 nan 0.000 0.437 105 W N 0.515 121.918 121.300 0.172 0.000 2.363 105 W HA -0.067 4.593 4.660 0.000 0.000 0.296 105 W C 2.488 179.217 176.519 0.351 0.000 1.212 105 W CA 0.936 58.500 57.345 0.364 0.000 1.260 105 W CB 0.036 29.744 29.460 0.412 0.000 1.131 105 W HN 0.109 nan 8.180 nan 0.000 0.530 106 R N 0.139 120.946 120.500 0.511 0.000 2.096 106 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 106 R C 2.425 178.831 176.300 0.177 0.000 1.127 106 R CA 1.808 58.124 56.100 0.360 0.000 0.968 106 R CB -0.747 29.653 30.300 0.167 0.000 0.861 106 R HN 0.178 nan 8.270 nan 0.000 0.440 107 S N -0.201 115.498 115.700 -0.002 0.000 2.419 107 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 107 S C 1.708 176.186 174.600 -0.203 0.000 1.016 107 S CA 0.951 59.038 58.200 -0.189 0.000 0.974 107 S CB -0.328 62.625 63.200 -0.412 0.000 0.786 107 S HN 0.266 nan 8.310 nan 0.000 0.492 108 F N 1.661 121.683 119.950 0.119 0.000 2.262 108 F HA 0.132 4.659 4.527 -0.000 0.000 0.292 108 F C 2.613 178.500 175.800 0.144 0.000 1.081 108 F CA 0.553 58.615 58.000 0.104 0.000 1.355 108 F CB -0.227 38.819 39.000 0.075 0.000 1.069 108 F HN 0.192 nan 8.300 nan 0.000 0.506 109 V N -1.607 118.548 119.914 0.400 0.000 2.809 109 V HA 0.247 4.367 4.120 -0.000 0.000 0.256 109 V C 1.638 177.849 176.094 0.195 0.000 1.080 109 V CA 0.618 63.087 62.300 0.281 0.000 1.102 109 V CB -1.314 30.678 31.823 0.282 0.000 0.705 109 V HN 0.476 nan 8.190 nan 0.000 0.475 110 G N 2.258 111.164 108.800 0.176 0.000 2.611 110 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.301 110 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.301 110 G C 0.288 175.263 174.900 0.125 0.000 1.233 110 G CA 0.976 46.148 45.100 0.121 0.000 0.993 110 G HN 1.022 nan 8.290 nan 0.000 0.553 111 D N 0.268 120.726 120.400 0.097 0.000 2.336 111 D HA 0.434 5.074 4.640 -0.000 0.000 0.228 111 D C 0.975 177.331 176.300 0.093 0.000 1.120 111 D CA -0.231 53.825 54.000 0.093 0.000 0.839 111 D CB 0.174 41.015 40.800 0.068 0.000 0.932 111 D HN 0.527 nan 8.370 nan 0.000 0.509 112 L N 1.180 122.463 121.223 0.100 0.000 2.485 112 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 112 L C 0.151 177.075 176.870 0.090 0.000 1.207 112 L CA 0.241 55.129 54.840 0.080 0.000 0.855 112 L CB 0.570 42.672 42.059 0.073 0.000 1.114 112 L HN 0.019 nan 8.230 nan 0.000 0.485 113 D N 4.126 124.569 120.400 0.072 0.000 2.344 113 D HA 0.149 4.789 4.640 -0.000 0.000 0.253 113 D C -0.963 175.374 176.300 0.061 0.000 1.255 113 D CA 0.036 54.086 54.000 0.084 0.000 0.894 113 D CB 0.554 41.400 40.800 0.077 0.000 1.067 113 D HN 0.292 nan 8.370 nan 0.000 0.492 114 V N 4.971 124.920 119.914 0.058 0.000 2.715 114 V HA 0.310 4.430 4.120 -0.000 0.000 0.310 114 V C 0.163 176.209 176.094 -0.080 0.000 1.054 114 V CA -0.971 61.268 62.300 -0.101 0.000 0.928 114 V CB 2.446 34.070 31.823 -0.332 0.000 1.007 114 V HN 0.463 nan 8.190 nan 0.000 0.437 115 L N 4.098 125.223 121.223 -0.163 0.000 2.277 115 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 115 L C -1.447 175.341 176.870 -0.136 0.000 1.028 115 L CA -0.193 54.621 54.840 -0.044 0.000 0.835 115 L CB 0.879 42.924 42.059 -0.023 0.000 1.215 115 L HN 0.765 nan 8.230 nan 0.000 0.425 116 W N 5.498 126.837 121.300 0.065 0.000 2.358 116 W HA 0.425 5.085 4.660 -0.000 0.000 0.307 116 W C -0.050 176.543 176.519 0.123 0.000 1.203 116 W CA -0.374 57.045 57.345 0.123 0.000 1.279 116 W CB 1.018 30.592 29.460 0.189 0.000 1.264 116 W HN 0.154 nan 8.180 nan 0.000 0.474 117 V N 3.743 123.771 119.914 0.189 0.000 2.495 117 V HA 0.770 4.890 4.120 -0.000 0.000 0.298 117 V C 0.447 176.345 176.094 -0.327 0.000 1.031 117 V CA -1.003 61.262 62.300 -0.058 0.000 0.871 117 V CB 1.374 33.113 31.823 -0.139 0.000 0.988 117 V HN 0.628 nan 8.190 nan 0.000 0.432 118 G N 2.839 111.111 108.800 -0.880 0.000 2.372 118 G HA2 0.578 4.538 3.960 -0.000 0.000 0.323 118 G HA3 0.578 4.538 3.960 -0.000 0.000 0.323 118 G C -0.994 173.550 174.900 -0.593 0.000 1.152 118 G CA -0.407 43.853 45.100 -1.399 0.000 0.906 118 G HN 0.562 nan 8.290 nan 0.000 0.460 119 V N 3.808 123.537 119.914 -0.308 0.000 2.284 119 V HA 0.382 4.502 4.120 -0.000 0.000 0.274 119 V C 0.361 176.401 176.094 -0.090 0.000 1.023 119 V CA -0.758 61.433 62.300 -0.182 0.000 0.808 119 V CB 0.522 32.266 31.823 -0.131 0.000 1.035 119 V HN 0.731 nan 8.190 nan 0.000 0.445 120 R N 2.278 122.667 120.500 -0.184 0.000 2.573 120 R HA 0.838 5.178 4.340 -0.000 0.000 0.272 120 R C -0.661 175.585 176.300 -0.090 0.000 1.009 120 R CA -0.402 55.612 56.100 -0.144 0.000 1.059 120 R CB 1.815 31.973 30.300 -0.236 0.000 1.112 120 R HN 0.666 nan 8.270 nan 0.000 0.517 121 C N 1.319 120.573 119.300 -0.076 0.000 3.199 121 C HA 0.128 4.588 4.460 -0.000 0.000 0.392 121 C C -1.209 173.719 174.990 -0.103 0.000 1.050 121 C CA -0.897 58.064 59.018 -0.095 0.000 1.222 121 C CB 1.385 29.063 27.740 -0.103 0.000 1.595 121 C HN 0.940 nan 8.230 nan 0.000 0.560 122 D N 2.416 122.782 120.400 -0.058 0.000 2.533 122 D HA 0.262 4.902 4.640 -0.000 0.000 0.236 122 D C 1.402 177.674 176.300 -0.046 0.000 1.137 122 D CA 1.346 55.356 54.000 0.017 0.000 0.867 122 D CB 1.537 42.347 40.800 0.018 0.000 1.170 122 D HN 0.829 nan 8.370 nan 0.000 0.474 123 G N 3.353 112.139 108.800 -0.024 0.000 2.491 123 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 123 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 123 G C 1.433 176.329 174.900 -0.006 0.000 1.180 123 G CA 1.344 46.401 45.100 -0.072 0.000 0.774 123 G HN 0.681 nan 8.290 nan 0.000 0.562 124 A N -0.217 122.629 122.820 0.043 0.000 1.933 124 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 124 A C 2.612 180.193 177.584 -0.005 0.000 1.175 124 A CA 1.851 53.903 52.037 0.024 0.000 0.628 124 A CB -0.537 18.485 19.000 0.037 0.000 0.814 124 A HN 0.288 nan 8.150 nan 0.000 0.444 125 V N -0.266 119.635 119.914 -0.021 0.000 2.358 125 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 125 V C 3.046 179.108 176.094 -0.054 0.000 1.047 125 V CA 1.825 64.098 62.300 -0.046 0.000 1.035 125 V CB -1.130 30.643 31.823 -0.083 0.000 0.658 125 V HN 0.609 nan 8.190 nan 0.000 0.452 126 A N -0.411 122.370 122.820 -0.064 0.000 1.933 126 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 126 A C 2.272 179.826 177.584 -0.050 0.000 1.175 126 A CA 2.032 54.028 52.037 -0.069 0.000 0.628 126 A CB -0.518 18.428 19.000 -0.091 0.000 0.814 126 A HN 0.633 nan 8.150 nan 0.000 0.444 127 E N -0.506 119.671 120.200 -0.038 0.000 2.077 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 127 E C 2.061 178.647 176.600 -0.023 0.000 0.989 127 E CA 1.100 57.485 56.400 -0.025 0.000 0.800 127 E CB -0.438 29.256 29.700 -0.011 0.000 0.746 127 E HN 0.515 nan 8.360 nan 0.000 0.452 128 G N 0.758 109.544 108.800 -0.023 0.000 2.418 128 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 128 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 128 G C 1.613 176.496 174.900 -0.028 0.000 1.158 128 G CA 0.755 45.842 45.100 -0.022 0.000 0.771 128 G HN 0.190 nan 8.290 nan 0.000 0.545 129 R N 0.157 120.636 120.500 -0.036 0.000 2.120 129 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 129 R C 2.418 178.696 176.300 -0.037 0.000 1.123 129 R CA 1.172 57.248 56.100 -0.039 0.000 0.975 129 R CB -0.253 30.018 30.300 -0.049 0.000 0.866 129 R HN 0.548 nan 8.270 nan 0.000 0.446 130 E N 0.233 120.411 120.200 -0.036 0.000 2.051 130 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 130 E C 1.330 177.912 176.600 -0.030 0.000 0.991 130 E CA 1.695 58.074 56.400 -0.035 0.000 0.799 130 E CB 0.132 29.813 29.700 -0.032 0.000 0.748 130 E HN 0.194 nan 8.360 nan 0.000 0.449 131 T N 0.478 115.017 114.554 -0.025 0.000 2.777 131 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 131 T C 1.839 176.525 174.700 -0.023 0.000 1.040 131 T CA 1.194 63.281 62.100 -0.022 0.000 1.141 131 T CB -0.274 68.584 68.868 -0.017 0.000 0.868 131 T HN 0.339 nan 8.240 nan 0.000 0.444 132 A N 1.516 124.321 122.820 -0.024 0.000 1.972 132 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 132 A C 2.251 179.820 177.584 -0.026 0.000 1.169 132 A CA 1.166 53.189 52.037 -0.024 0.000 0.635 132 A CB -0.508 18.477 19.000 -0.026 0.000 0.810 132 A HN 0.314 nan 8.150 nan 0.000 0.446 133 R N -1.261 119.221 120.500 -0.030 0.000 2.341 133 R HA -0.006 4.334 4.340 -0.000 0.000 0.213 133 R C 1.748 178.029 176.300 -0.031 0.000 1.082 133 R CA 0.781 56.861 56.100 -0.032 0.000 1.017 133 R CB -0.350 29.927 30.300 -0.037 0.000 0.860 133 R HN 0.709 nan 8.270 nan 0.000 0.473 134 G N 1.063 109.846 108.800 -0.028 0.000 4.148 134 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.221 134 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.221 134 G C 0.533 175.416 174.900 -0.029 0.000 1.373 134 G CA 0.559 45.643 45.100 -0.026 0.000 0.940 134 G HN 0.520 nan 8.290 nan 0.000 0.610 135 D N 1.566 121.945 120.400 -0.035 0.000 2.349 135 D HA 0.145 4.785 4.640 -0.000 0.000 0.215 135 D C 1.283 177.552 176.300 -0.052 0.000 1.016 135 D CA 0.114 54.090 54.000 -0.041 0.000 0.870 135 D CB -0.040 40.734 40.800 -0.043 0.000 0.917 135 D HN 0.449 nan 8.370 nan 0.000 0.524 136 R N 1.134 121.602 120.500 -0.053 0.000 2.491 136 R HA 0.228 4.568 4.340 -0.000 0.000 0.283 136 R C -0.103 176.165 176.300 -0.053 0.000 1.072 136 R CA -0.444 55.618 56.100 -0.064 0.000 1.048 136 R CB 1.410 31.676 30.300 -0.057 0.000 0.983 136 R HN -0.056 nan 8.270 nan 0.000 0.450 137 V N 3.197 123.072 119.914 -0.066 0.000 2.557 137 V HA -0.050 4.070 4.120 -0.000 0.000 0.301 137 V C 0.868 176.948 176.094 -0.023 0.000 1.026 137 V CA 0.151 62.426 62.300 -0.042 0.000 1.137 137 V CB 0.705 32.501 31.823 -0.045 0.000 0.917 137 V HN 0.828 nan 8.190 nan 0.000 0.484 138 A N 4.419 127.231 122.820 -0.013 0.000 2.388 138 A HA 0.620 4.940 4.320 -0.000 0.000 0.257 138 A C 1.376 178.962 177.584 0.003 0.000 1.095 138 A CA 0.462 52.495 52.037 -0.007 0.000 0.791 138 A CB 0.321 19.318 19.000 -0.005 0.000 1.029 138 A HN 1.942 nan 8.150 nan 0.000 0.489 139 G N 1.094 109.896 108.800 0.004 0.000 2.278 139 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.210 139 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.210 139 G C 1.111 176.019 174.900 0.014 0.000 1.000 139 G CA 0.625 45.732 45.100 0.011 0.000 0.635 139 G HN 0.675 nan 8.290 nan 0.000 0.495 140 M N 0.986 120.595 119.600 0.014 0.000 2.067 140 M HA 0.202 4.682 4.480 -0.000 0.000 0.260 140 M C 2.915 179.213 176.300 -0.003 0.000 1.069 140 M CA 2.683 57.995 55.300 0.020 0.000 1.117 140 M CB -0.269 32.349 32.600 0.030 0.000 1.334 140 M HN 0.585 nan 8.290 nan 0.000 0.407 141 A N 0.214 123.023 122.820 -0.019 0.000 1.892 141 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 141 A C 2.257 179.806 177.584 -0.057 0.000 1.188 141 A CA 2.247 54.258 52.037 -0.044 0.000 0.631 141 A CB -1.277 17.695 19.000 -0.046 0.000 0.822 141 A HN 0.630 nan 8.150 nan 0.000 0.447 142 A N -0.462 122.340 122.820 -0.029 0.000 1.877 142 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 142 A C 2.113 179.697 177.584 0.000 0.000 1.186 142 A CA 1.867 53.897 52.037 -0.013 0.000 0.620 142 A CB -0.465 18.547 19.000 0.020 0.000 0.822 142 A HN 0.554 nan 8.150 nan 0.000 0.443 143 K N -0.568 119.838 120.400 0.009 0.000 2.147 143 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 143 K C 2.008 178.613 176.600 0.010 0.000 1.049 143 K CA 1.719 58.020 56.287 0.023 0.000 0.936 143 K CB -0.132 32.382 32.500 0.023 0.000 0.722 143 K HN 0.670 nan 8.250 nan 0.000 0.446 144 Q N -0.689 119.094 119.800 -0.028 0.000 2.384 144 Q HA 0.183 4.523 4.340 -0.000 0.000 0.207 144 Q C 1.896 177.819 176.000 -0.129 0.000 0.904 144 Q CA 0.277 56.048 55.803 -0.052 0.000 0.933 144 Q CB 0.433 29.145 28.738 -0.044 0.000 1.077 144 Q HN 0.227 nan 8.270 nan 0.000 0.522 145 A N 0.621 123.310 122.820 -0.218 0.000 1.958 145 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 145 A C 1.217 178.483 177.584 -0.530 0.000 1.178 145 A CA 1.609 53.370 52.037 -0.460 0.000 0.642 145 A CB -0.440 18.110 19.000 -0.749 0.000 0.816 145 A HN 0.474 nan 8.150 nan 0.000 0.453 146 Y N -1.840 118.514 120.300 0.091 0.000 2.664 146 Y HA 0.086 4.636 4.550 -0.000 0.000 0.278 146 Y C 2.434 178.404 175.900 0.117 0.000 1.130 146 Y CA 0.356 58.546 58.100 0.150 0.000 1.260 146 Y CB -0.168 38.355 38.460 0.105 0.000 1.369 146 Y HN 0.116 nan 8.280 nan 0.000 0.499 147 V N -0.713 119.320 119.914 0.199 0.000 2.469 147 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 147 V C 1.933 178.077 176.094 0.083 0.000 1.064 147 V CA 1.640 64.019 62.300 0.131 0.000 1.066 147 V CB -1.617 30.263 31.823 0.094 0.000 0.667 147 V HN 0.350 nan 8.190 nan 0.000 0.461 148 V N -1.284 118.620 119.914 -0.018 0.000 3.078 148 V HA -0.125 3.995 4.120 -0.000 0.000 0.265 148 V C 2.040 178.112 176.094 -0.037 0.000 1.122 148 V CA 2.132 64.401 62.300 -0.051 0.000 1.141 148 V CB -1.824 29.895 31.823 -0.173 0.000 0.735 148 V HN 0.705 nan 8.190 nan 0.000 0.498 149 H N -0.261 118.930 119.070 0.201 0.000 2.648 149 H HA 0.346 4.902 4.556 -0.000 0.000 0.265 149 H C 0.610 176.034 175.328 0.160 0.000 0.961 149 H CA -0.164 56.026 56.048 0.238 0.000 1.185 149 H CB 0.225 30.143 29.762 0.259 0.000 1.449 149 H HN 0.503 nan 8.280 nan 0.000 0.523 150 E N 1.102 121.436 120.200 0.223 0.000 2.498 150 E HA 0.056 4.406 4.350 -0.000 0.000 0.252 150 E C 0.800 177.453 176.600 0.089 0.000 1.025 150 E CA 0.576 57.061 56.400 0.141 0.000 0.938 150 E CB 0.397 30.163 29.700 0.109 0.000 0.947 150 E HN 0.635 nan 8.360 nan 0.000 0.478 151 G N 2.298 111.128 108.800 0.050 0.000 2.168 151 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 151 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 151 G C 0.327 175.195 174.900 -0.053 0.000 0.977 151 G CA 0.189 45.287 45.100 -0.003 0.000 0.659 151 G HN 0.423 nan 8.290 nan 0.000 0.533 152 V N 0.539 120.415 119.914 -0.064 0.000 2.546 152 V HA 0.457 4.577 4.120 -0.000 0.000 0.284 152 V C 0.448 176.240 176.094 -0.504 0.000 1.050 152 V CA -0.404 61.764 62.300 -0.220 0.000 0.981 152 V CB 1.606 33.363 31.823 -0.109 0.000 0.990 152 V HN 0.395 nan 8.190 nan 0.000 0.474 153 E N 3.826 123.718 120.200 -0.513 0.000 2.156 153 E HA 0.514 4.864 4.350 -0.000 0.000 0.279 153 E C -1.519 174.798 176.600 -0.472 0.000 0.965 153 E CA -0.315 55.820 56.400 -0.443 0.000 0.789 153 E CB 1.446 30.964 29.700 -0.304 0.000 1.098 153 E HN 0.639 nan 8.360 nan 0.000 0.397 154 Y N 0.795 121.112 120.300 0.029 0.000 2.549 154 Y HA 0.221 4.771 4.550 0.000 0.000 0.339 154 Y C 0.934 176.875 175.900 0.068 0.000 1.053 154 Y CA -0.887 57.269 58.100 0.092 0.000 1.105 154 Y CB 1.476 39.977 38.460 0.069 0.000 1.258 154 Y HN 0.481 nan 8.280 nan 0.000 0.478 155 D N 0.271 120.848 120.400 0.294 0.000 2.324 155 D HA 0.113 4.753 4.640 -0.000 0.000 0.212 155 D C -0.438 175.858 176.300 -0.005 0.000 0.984 155 D CA 1.046 55.139 54.000 0.154 0.000 0.885 155 D CB 0.899 41.811 40.800 0.187 0.000 0.996 155 D HN 0.148 nan 8.370 nan 0.000 0.505 156 V N 0.685 120.571 119.914 -0.047 0.000 2.888 156 V HA 0.378 4.498 4.120 -0.000 0.000 0.309 156 V C -0.646 175.345 176.094 -0.172 0.000 1.114 156 V CA -0.878 61.280 62.300 -0.238 0.000 0.940 156 V CB 3.004 34.555 31.823 -0.453 0.000 1.021 156 V HN -0.173 nan 8.190 nan 0.000 0.426 157 E N 1.706 121.805 120.200 -0.169 0.000 2.234 157 E HA 0.711 5.061 4.350 -0.000 0.000 0.266 157 E C -1.309 175.191 176.600 -0.167 0.000 0.877 157 E CA -0.650 55.622 56.400 -0.213 0.000 0.758 157 E CB 2.775 32.392 29.700 -0.139 0.000 1.170 157 E HN 0.704 nan 8.360 nan 0.000 0.415 158 V N -0.443 119.356 119.914 -0.192 0.000 2.823 158 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 158 V C -0.796 175.216 176.094 -0.137 0.000 1.072 158 V CA -0.839 61.381 62.300 -0.134 0.000 0.937 158 V CB 2.177 33.923 31.823 -0.128 0.000 1.013 158 V HN 0.621 nan 8.190 nan 0.000 0.430 159 D N 2.407 122.751 120.400 -0.094 0.000 2.549 159 D HA 0.325 4.965 4.640 -0.000 0.000 0.251 159 D C 0.948 177.199 176.300 -0.081 0.000 1.153 159 D CA 0.292 54.239 54.000 -0.087 0.000 0.861 159 D CB 2.359 43.128 40.800 -0.051 0.000 1.207 159 D HN 0.938 nan 8.370 nan 0.000 0.543 160 T N -0.006 114.487 114.554 -0.102 0.000 3.148 160 T HA -0.033 4.317 4.350 -0.000 0.000 0.253 160 T C 1.493 176.109 174.700 -0.140 0.000 1.134 160 T CA 0.486 62.521 62.100 -0.108 0.000 1.051 160 T CB -0.099 68.703 68.868 -0.110 0.000 0.959 160 T HN 0.250 nan 8.240 nan 0.000 0.525 161 T N 1.662 116.106 114.554 -0.182 0.000 2.720 161 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 161 T C 0.926 175.284 174.700 -0.570 0.000 1.037 161 T CA 1.730 63.611 62.100 -0.364 0.000 1.144 161 T CB -0.320 68.305 68.868 -0.405 0.000 0.864 161 T HN 0.765 nan 8.240 nan 0.000 0.444 162 H N -0.322 118.733 119.070 -0.026 0.000 2.885 162 H HA 0.380 4.936 4.556 -0.000 0.000 0.254 162 H C -0.362 174.947 175.328 -0.030 0.000 1.185 162 H CA -0.374 55.660 56.048 -0.023 0.000 1.029 162 H CB 0.638 30.393 29.762 -0.012 0.000 1.743 162 H HN 0.101 nan 8.280 nan 0.000 0.632 163 K N 1.398 121.805 120.400 0.012 0.000 2.378 163 K HA 0.227 4.547 4.320 -0.000 0.000 0.252 163 K C -0.403 176.153 176.600 -0.074 0.000 0.931 163 K CA -0.884 55.391 56.287 -0.020 0.000 0.794 163 K CB 2.674 35.160 32.500 -0.025 0.000 1.181 163 K HN 0.074 nan 8.250 nan 0.000 0.425 164 E N 0.863 121.004 120.200 -0.099 0.000 2.408 164 E HA 0.024 4.374 4.350 -0.000 0.000 0.259 164 E C 0.653 177.136 176.600 -0.196 0.000 1.110 164 E CA 0.163 56.477 56.400 -0.142 0.000 0.929 164 E CB 0.949 30.551 29.700 -0.163 0.000 0.971 164 E HN 0.507 nan 8.360 nan 0.000 0.438 165 S N 0.932 116.518 115.700 -0.191 0.000 2.359 165 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 165 S C 1.828 176.243 174.600 -0.309 0.000 1.035 165 S CA 0.948 59.024 58.200 -0.207 0.000 1.018 165 S CB -0.173 62.928 63.200 -0.165 0.000 0.876 165 S HN 0.498 nan 8.310 nan 0.000 0.448 166 I N 2.116 122.444 120.570 -0.403 0.000 2.264 166 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 166 I C 2.019 177.467 176.117 -1.114 0.000 1.111 166 I CA 1.484 62.376 61.300 -0.681 0.000 1.382 166 I CB -0.430 37.169 38.000 -0.668 0.000 1.060 166 I HN 0.297 nan 8.210 nan 0.000 0.418 167 E N -0.696 119.010 120.200 -0.822 0.000 2.072 167 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 167 E C 2.341 178.790 176.600 -0.251 0.000 0.985 167 E CA 1.639 57.695 56.400 -0.574 0.000 0.801 167 E CB -0.334 29.222 29.700 -0.241 0.000 0.750 167 E HN 0.535 nan 8.360 nan 0.000 0.452 168 C N 0.835 119.998 119.300 -0.228 0.000 2.435 168 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 168 C C 2.886 177.801 174.990 -0.125 0.000 1.321 168 C CA 0.664 59.601 59.018 -0.136 0.000 1.752 168 C CB -0.908 26.746 27.740 -0.143 0.000 1.959 168 C HN 0.496 nan 8.230 nan 0.000 0.500 169 A N -0.082 122.612 122.820 -0.211 0.000 1.933 169 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 169 A C 1.979 179.566 177.584 0.006 0.000 1.175 169 A CA 1.293 53.236 52.037 -0.156 0.000 0.628 169 A CB -0.633 18.233 19.000 -0.223 0.000 0.814 169 A HN 0.717 nan 8.150 nan 0.000 0.444 170 W N -0.317 120.956 121.300 -0.045 0.000 2.358 170 W HA -0.020 4.639 4.660 -0.001 0.000 0.303 170 W C 2.805 179.317 176.519 -0.012 0.000 1.208 170 W CA 0.690 58.016 57.345 -0.031 0.000 1.274 170 W CB -1.323 28.124 29.460 -0.022 0.000 1.138 170 W HN 0.440 nan 8.180 nan 0.000 0.515 171 A N 0.329 123.281 122.820 0.221 0.000 1.902 171 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 171 A C 2.057 179.750 177.584 0.181 0.000 1.181 171 A CA 1.929 54.068 52.037 0.171 0.000 0.623 171 A CB -0.957 18.105 19.000 0.103 0.000 0.818 171 A HN 0.217 nan 8.150 nan 0.000 0.443 172 I N -0.288 120.326 120.570 0.074 0.000 2.202 172 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 172 I C 2.941 179.092 176.117 0.055 0.000 1.091 172 I CA 0.982 62.297 61.300 0.024 0.000 1.368 172 I CB -0.349 37.599 38.000 -0.087 0.000 1.058 172 I HN 0.330 nan 8.210 nan 0.000 0.410 173 A N 0.821 123.657 122.820 0.028 0.000 1.978 173 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 173 A C 2.469 180.074 177.584 0.035 0.000 1.170 173 A CA 1.875 53.911 52.037 -0.001 0.000 0.636 173 A CB -0.794 18.224 19.000 0.030 0.000 0.810 173 A HN 0.456 nan 8.150 nan 0.000 0.448 174 A N -1.367 121.497 122.820 0.073 0.000 2.121 174 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 174 A C 1.646 179.173 177.584 -0.094 0.000 1.154 174 A CA 1.589 53.619 52.037 -0.013 0.000 0.679 174 A CB -0.658 18.318 19.000 -0.040 0.000 0.795 174 A HN 0.671 nan 8.150 nan 0.000 0.458 175 H N -1.713 117.356 119.070 -0.001 0.000 2.551 175 H HA 0.310 4.865 4.556 -0.000 0.000 0.271 175 H C -0.265 175.068 175.328 0.007 0.000 0.984 175 H CA -0.013 56.040 56.048 0.009 0.000 1.164 175 H CB 0.287 30.057 29.762 0.014 0.000 1.437 175 H HN 0.170 nan 8.280 nan 0.000 0.550 176 V N 2.256 122.217 119.914 0.079 0.000 2.389 176 V HA 0.067 4.187 4.120 -0.000 0.000 0.264 176 V C 0.074 176.217 176.094 0.082 0.000 1.049 176 V CA -0.595 61.739 62.300 0.058 0.000 0.932 176 V CB 1.090 32.900 31.823 -0.022 0.000 1.011 176 V HN 0.029 nan 8.190 nan 0.000 0.475 177 V N 9.468 129.443 119.914 0.102 0.000 2.455 177 V HA 0.225 4.345 4.120 -0.000 0.000 0.273 177 V C -1.267 174.894 176.094 0.110 0.000 1.045 177 V CA -1.179 61.174 62.300 0.088 0.000 0.976 177 V CB 0.965 32.836 31.823 0.079 0.000 0.993 177 V HN 0.752 nan 8.190 nan 0.000 0.475 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.156 63.100 0.094 0.000 0.800 178 P CB 0.000 31.742 31.700 0.070 0.000 0.726