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 3d7l_1_H DATA FIRST_RESID -2 DATA SEQUENCE SNAXKILLIG ASGTLGSAVK ERLEKKAEVI TAGRHSGDVT VDITNIDSIK DATA SEQUENCE KXYEQVGKVD AIVSATGSAT FSPLTELTPE KNAVTISSKL GGQINLVLLG DATA SEQUENCE IDSLNDKGSF TLTTGIXXED PIVQGASAAX ANGAVTAFAK SAAIEXPRGI DATA SEQUENCE RINTVSPNVL EESWDKLEPF FEGFLPVPAA KVARAFEKSV FGAQTGESYQ DATA SEQUENCE VY 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.605 174.600 0.009 0.000 1.055 -2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 -2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 -1 N N 1.319 120.023 118.700 0.008 0.000 2.530 -1 N HA 0.589 5.329 4.740 -0.000 0.000 0.273 -1 N C 0.711 176.230 175.510 0.015 0.000 1.173 -1 N CA 0.300 53.355 53.050 0.010 0.000 0.967 -1 N CB 0.968 39.459 38.487 0.006 0.000 1.109 -1 N HN 1.012 nan 8.380 nan 0.000 0.453 3 I N 3.564 124.130 120.570 -0.007 0.000 2.418 3 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 3 I C -0.842 175.280 176.117 0.008 0.000 1.008 3 I CA -1.114 60.180 61.300 -0.011 0.000 1.104 3 I CB 1.474 39.475 38.000 0.001 0.000 1.264 3 I HN 0.358 nan 8.210 nan 0.000 0.438 4 L N 8.081 129.314 121.223 0.016 0.000 2.261 4 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 4 L C -0.977 175.914 176.870 0.034 0.000 1.059 4 L CA -0.181 54.678 54.840 0.031 0.000 0.816 4 L CB 0.922 43.020 42.059 0.064 0.000 1.191 4 L HN 0.511 nan 8.230 nan 0.000 0.431 5 L N 7.094 128.326 121.223 0.015 0.000 2.294 5 L HA 0.579 4.919 4.340 -0.000 0.000 0.283 5 L C -0.824 176.041 176.870 -0.008 0.000 1.015 5 L CA -0.075 54.768 54.840 0.005 0.000 0.831 5 L CB 0.895 42.944 42.059 -0.017 0.000 1.217 5 L HN 0.544 nan 8.230 nan 0.000 0.420 6 I N 5.639 126.211 120.570 0.003 0.000 2.321 6 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 6 I C 1.130 177.237 176.117 -0.017 0.000 0.998 6 I CA -0.124 61.170 61.300 -0.010 0.000 1.227 6 I CB 1.347 39.347 38.000 0.001 0.000 1.368 6 I HN 0.838 nan 8.210 nan 0.000 0.466 7 G N 4.215 112.999 108.800 -0.028 0.000 2.142 7 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.225 7 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.225 7 G C 0.919 175.794 174.900 -0.042 0.000 1.015 7 G CA 0.169 45.251 45.100 -0.030 0.000 0.716 7 G HN 0.867 nan 8.290 nan 0.000 0.508 8 A N 0.351 123.146 122.820 -0.040 0.000 2.024 8 A HA 0.166 4.486 4.320 -0.000 0.000 0.220 8 A C 2.597 180.159 177.584 -0.036 0.000 1.164 8 A CA 2.632 54.643 52.037 -0.045 0.000 0.643 8 A CB -0.523 18.457 19.000 -0.032 0.000 0.806 8 A HN 1.803 nan 8.150 nan 0.000 0.451 9 S N -0.701 114.985 115.700 -0.023 0.000 2.562 9 S HA 0.308 4.778 4.470 -0.000 0.000 0.221 9 S C 1.171 175.762 174.600 -0.015 0.000 0.975 9 S CA 0.300 58.491 58.200 -0.014 0.000 0.918 9 S CB -0.635 62.564 63.200 -0.001 0.000 0.772 9 S HN 0.680 nan 8.310 nan 0.000 0.531 10 G N 0.882 109.668 108.800 -0.022 0.000 2.653 10 G HA2 0.370 4.330 3.960 -0.000 0.000 0.265 10 G HA3 0.370 4.330 3.960 -0.000 0.000 0.265 10 G C 0.708 175.593 174.900 -0.025 0.000 1.237 10 G CA 0.108 45.196 45.100 -0.020 0.000 0.946 10 G HN 0.239 nan 8.290 nan 0.000 0.522 11 T N 0.142 114.685 114.554 -0.019 0.000 2.701 11 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 11 T C 2.407 177.092 174.700 -0.026 0.000 1.040 11 T CA 1.245 63.336 62.100 -0.015 0.000 1.147 11 T CB -0.331 68.534 68.868 -0.004 0.000 0.865 11 T HN 0.199 nan 8.240 nan 0.000 0.426 12 L N 1.623 122.828 121.223 -0.029 0.000 1.989 12 L HA 0.070 4.410 4.340 -0.000 0.000 0.211 12 L C 2.623 179.415 176.870 -0.129 0.000 1.071 12 L CA 2.202 57.010 54.840 -0.054 0.000 0.749 12 L CB -1.334 40.709 42.059 -0.026 0.000 0.890 12 L HN 0.315 nan 8.230 nan 0.000 0.431 13 G N -1.376 107.348 108.800 -0.127 0.000 2.440 13 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 13 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 13 G C 1.537 176.369 174.900 -0.113 0.000 1.154 13 G CA 1.199 46.209 45.100 -0.151 0.000 0.767 13 G HN 0.597 nan 8.290 nan 0.000 0.552 14 S N 1.016 116.674 115.700 -0.071 0.000 2.428 14 S HA 0.251 4.721 4.470 -0.000 0.000 0.230 14 S C 2.551 177.124 174.600 -0.046 0.000 1.014 14 S CA 1.167 59.338 58.200 -0.048 0.000 0.957 14 S CB -0.242 62.941 63.200 -0.029 0.000 0.784 14 S HN 0.553 nan 8.310 nan 0.000 0.499 15 A N 1.611 124.400 122.820 -0.053 0.000 1.930 15 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 15 A C 2.344 179.898 177.584 -0.050 0.000 1.175 15 A CA 1.369 53.383 52.037 -0.038 0.000 0.627 15 A CB -0.928 18.058 19.000 -0.024 0.000 0.815 15 A HN 0.391 nan 8.150 nan 0.000 0.443 16 V N 0.157 120.003 119.914 -0.113 0.000 2.307 16 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 16 V C 2.514 178.572 176.094 -0.060 0.000 1.045 16 V CA 2.344 64.560 62.300 -0.140 0.000 1.024 16 V CB -0.642 30.947 31.823 -0.390 0.000 0.651 16 V HN 0.693 nan 8.190 nan 0.000 0.449 17 K N 0.238 120.600 120.400 -0.062 0.000 2.044 17 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 17 K C 2.193 178.790 176.600 -0.005 0.000 1.049 17 K CA 2.290 58.562 56.287 -0.024 0.000 0.927 17 K CB -0.239 32.244 32.500 -0.028 0.000 0.713 17 K HN 0.539 nan 8.250 nan 0.000 0.443 18 E N 0.014 120.207 120.200 -0.012 0.000 2.130 18 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 18 E C 2.050 178.650 176.600 0.001 0.000 0.998 18 E CA 1.362 57.758 56.400 -0.006 0.000 0.806 18 E CB 0.139 29.834 29.700 -0.009 0.000 0.738 18 E HN 0.276 nan 8.360 nan 0.000 0.459 19 R N -0.532 119.973 120.500 0.008 0.000 2.062 19 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 19 R C 2.303 178.620 176.300 0.029 0.000 1.125 19 R CA 0.730 56.839 56.100 0.014 0.000 0.966 19 R CB -0.177 30.144 30.300 0.034 0.000 0.861 19 R HN 0.175 nan 8.270 nan 0.000 0.433 20 L N 1.657 122.923 121.223 0.072 0.000 2.109 20 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 20 L C 2.248 179.181 176.870 0.106 0.000 1.086 20 L CA 1.658 56.585 54.840 0.146 0.000 0.760 20 L CB -0.798 41.357 42.059 0.159 0.000 0.910 20 L HN 0.304 nan 8.230 nan 0.000 0.437 21 E N -0.585 119.648 120.200 0.055 0.000 2.472 21 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 21 E C 1.527 178.141 176.600 0.022 0.000 1.046 21 E CA 0.754 57.177 56.400 0.039 0.000 0.871 21 E CB -0.178 29.535 29.700 0.021 0.000 0.806 21 E HN 0.416 nan 8.360 nan 0.000 0.533 22 K N 0.310 120.712 120.400 0.004 0.000 2.418 22 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 22 K C 1.315 177.892 176.600 -0.037 0.000 1.035 22 K CA 0.547 56.820 56.287 -0.023 0.000 1.003 22 K CB 0.323 32.797 32.500 -0.044 0.000 0.793 22 K HN 0.012 nan 8.250 nan 0.000 0.494 23 K N -1.100 119.288 120.400 -0.019 0.000 2.558 23 K HA 0.250 4.570 4.320 -0.000 0.000 0.215 23 K C -0.645 176.025 176.600 0.117 0.000 1.298 23 K CA -0.127 56.139 56.287 -0.035 0.000 1.008 23 K CB 1.846 34.173 32.500 -0.289 0.000 1.073 23 K HN 0.012 nan 8.250 nan 0.000 0.606 24 A N 1.010 123.912 122.820 0.137 0.000 2.586 24 A HA 0.320 4.640 4.320 -0.000 0.000 0.290 24 A C -1.740 175.897 177.584 0.087 0.000 1.086 24 A CA -0.656 51.473 52.037 0.154 0.000 0.665 24 A CB 1.285 20.436 19.000 0.252 0.000 1.279 24 A HN 0.082 nan 8.150 nan 0.000 0.423 25 E N 0.746 120.984 120.200 0.062 0.000 2.223 25 E HA 0.475 4.824 4.350 -0.000 0.000 0.282 25 E C -1.182 175.439 176.600 0.036 0.000 1.046 25 E CA -0.240 56.184 56.400 0.040 0.000 0.857 25 E CB 0.746 30.463 29.700 0.027 0.000 1.055 25 E HN 0.389 nan 8.360 nan 0.000 0.409 26 V N 6.819 126.752 119.914 0.031 0.000 2.370 26 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 26 V C 0.178 176.281 176.094 0.014 0.000 1.029 26 V CA -0.733 61.582 62.300 0.024 0.000 0.870 26 V CB 1.087 32.925 31.823 0.024 0.000 0.984 26 V HN 0.599 nan 8.190 nan 0.000 0.451 27 I N 4.726 125.303 120.570 0.011 0.000 2.315 27 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 27 I C 0.679 176.797 176.117 0.000 0.000 1.006 27 I CA -0.018 61.285 61.300 0.006 0.000 1.265 27 I CB 1.472 39.478 38.000 0.010 0.000 1.387 27 I HN 0.678 nan 8.210 nan 0.000 0.475 28 T N 2.860 117.410 114.554 -0.005 0.000 2.907 28 T HA 0.824 5.174 4.350 -0.000 0.000 0.284 28 T C -0.218 174.469 174.700 -0.021 0.000 1.004 28 T CA -0.683 61.409 62.100 -0.013 0.000 1.063 28 T CB 2.219 71.079 68.868 -0.012 0.000 0.992 28 T HN 0.773 nan 8.240 nan 0.000 0.483 29 A N 1.245 124.048 122.820 -0.029 0.000 2.475 29 A HA 1.021 5.341 4.320 -0.000 0.000 0.301 29 A C 0.031 177.588 177.584 -0.046 0.000 1.059 29 A CA -0.466 51.544 52.037 -0.045 0.000 0.710 29 A CB 1.732 20.692 19.000 -0.066 0.000 1.288 29 A HN 1.588 nan 8.150 nan 0.000 0.408 30 G N -0.289 108.477 108.800 -0.057 0.000 2.550 30 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 30 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 30 G C 0.114 174.949 174.900 -0.107 0.000 1.402 30 G CA -0.254 44.809 45.100 -0.063 0.000 0.784 30 G HN 0.764 nan 8.290 nan 0.000 0.482 31 R N -0.840 119.564 120.500 -0.160 0.000 2.073 31 R HA 0.012 4.352 4.340 -0.000 0.000 0.234 31 R C 1.828 177.846 176.300 -0.470 0.000 1.134 31 R CA 2.581 58.471 56.100 -0.351 0.000 0.952 31 R CB -0.548 29.477 30.300 -0.459 0.000 0.850 31 R HN 0.734 nan 8.270 nan 0.000 0.433 32 H N -2.281 116.778 119.070 -0.018 0.000 3.017 32 H HA 0.352 4.908 4.556 -0.000 0.000 0.255 32 H C 0.012 175.331 175.328 -0.016 0.000 0.990 32 H CA 0.339 56.377 56.048 -0.016 0.000 1.205 32 H CB 0.635 30.388 29.762 -0.014 0.000 1.460 32 H HN 0.222 nan 8.280 nan 0.000 0.478 33 S N -0.275 115.469 115.700 0.073 0.000 2.671 33 S HA 0.803 5.273 4.470 -0.000 0.000 0.299 33 S C 0.255 174.859 174.600 0.007 0.000 1.116 33 S CA -0.223 58.001 58.200 0.040 0.000 0.912 33 S CB 2.815 66.040 63.200 0.041 0.000 1.130 33 S HN 0.610 nan 8.310 nan 0.000 0.501 34 G N 0.583 109.385 108.800 0.003 0.000 2.408 34 G HA2 0.038 3.998 3.960 -0.000 0.000 0.682 34 G HA3 0.038 3.998 3.960 -0.000 0.000 0.682 34 G C -0.452 174.443 174.900 -0.007 0.000 1.303 34 G CA -0.070 45.026 45.100 -0.007 0.000 0.966 34 G HN 0.601 nan 8.290 nan 0.000 0.560 35 D N -1.313 119.081 120.400 -0.009 0.000 2.178 35 D HA 0.073 4.713 4.640 -0.000 0.000 0.201 35 D C 1.203 177.495 176.300 -0.012 0.000 0.980 35 D CA 2.151 56.147 54.000 -0.007 0.000 0.842 35 D CB 0.464 41.261 40.800 -0.005 0.000 0.948 35 D HN 0.716 nan 8.370 nan 0.000 0.472 36 V N 0.064 119.965 119.914 -0.022 0.000 2.971 36 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 36 V C -0.931 175.135 176.094 -0.046 0.000 1.130 36 V CA -0.554 61.727 62.300 -0.032 0.000 0.964 36 V CB 2.291 34.091 31.823 -0.039 0.000 1.029 36 V HN 0.143 nan 8.190 nan 0.000 0.427 37 T N 2.757 117.281 114.554 -0.050 0.000 2.929 37 T HA 0.816 5.166 4.350 -0.000 0.000 0.284 37 T C -0.716 173.930 174.700 -0.090 0.000 1.014 37 T CA -0.604 61.455 62.100 -0.069 0.000 1.051 37 T CB 1.651 70.483 68.868 -0.061 0.000 1.028 37 T HN 1.377 nan 8.240 nan 0.000 0.485 38 V N 0.992 120.840 119.914 -0.111 0.000 2.969 38 V HA 0.506 4.626 4.120 -0.000 0.000 0.304 38 V C -1.924 174.099 176.094 -0.118 0.000 1.192 38 V CA -0.827 61.404 62.300 -0.115 0.000 0.962 38 V CB 2.258 33.999 31.823 -0.137 0.000 1.045 38 V HN 1.115 nan 8.190 nan 0.000 0.428 39 D N 5.159 125.499 120.400 -0.099 0.000 2.467 39 D HA 0.288 4.928 4.640 -0.000 0.000 0.220 39 D C 1.304 177.565 176.300 -0.066 0.000 1.103 39 D CA -0.264 53.684 54.000 -0.087 0.000 0.886 39 D CB 1.046 41.804 40.800 -0.070 0.000 1.025 39 D HN 0.657 nan 8.370 nan 0.000 0.514 40 I N 1.186 121.718 120.570 -0.063 0.000 2.850 40 I HA -0.107 4.063 4.170 -0.000 0.000 0.266 40 I C 1.457 177.552 176.117 -0.035 0.000 1.257 40 I CA 1.134 62.406 61.300 -0.046 0.000 1.465 40 I CB -0.518 37.460 38.000 -0.036 0.000 1.091 40 I HN 0.260 nan 8.210 nan 0.000 0.467 41 T N -2.011 112.522 114.554 -0.034 0.000 3.148 41 T HA 0.042 4.392 4.350 -0.000 0.000 0.253 41 T C 0.746 175.432 174.700 -0.024 0.000 1.134 41 T CA -0.094 61.990 62.100 -0.027 0.000 1.051 41 T CB -0.470 68.385 68.868 -0.022 0.000 0.959 41 T HN 0.476 nan 8.240 nan 0.000 0.525 42 N N 0.370 119.055 118.700 -0.026 0.000 2.531 42 N HA 0.293 5.033 4.740 -0.000 0.000 0.268 42 N C 0.335 175.835 175.510 -0.016 0.000 1.023 42 N CA -0.348 52.690 53.050 -0.020 0.000 0.896 42 N CB 1.371 39.844 38.487 -0.022 0.000 1.233 42 N HN 0.048 nan 8.380 nan 0.000 0.512 43 I N 2.180 122.746 120.570 -0.007 0.000 2.264 43 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 43 I C 1.648 177.773 176.117 0.013 0.000 1.111 43 I CA 1.244 62.547 61.300 0.006 0.000 1.382 43 I CB 0.130 38.134 38.000 0.007 0.000 1.060 43 I HN 0.520 nan 8.210 nan 0.000 0.418 44 D N -0.652 119.752 120.400 0.006 0.000 2.178 44 D HA -0.153 4.486 4.640 -0.000 0.000 0.202 44 D C 2.301 178.602 176.300 0.001 0.000 0.974 44 D CA 1.300 55.306 54.000 0.010 0.000 0.841 44 D CB -0.205 40.599 40.800 0.006 0.000 0.953 44 D HN 0.248 nan 8.370 nan 0.000 0.478 45 S N 0.428 116.120 115.700 -0.014 0.000 2.368 45 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 45 S C 2.164 176.732 174.600 -0.053 0.000 1.030 45 S CA 0.580 58.760 58.200 -0.034 0.000 0.999 45 S CB -0.205 62.968 63.200 -0.045 0.000 0.844 45 S HN 0.167 nan 8.310 nan 0.000 0.459 46 I N 1.047 121.589 120.570 -0.046 0.000 2.163 46 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 46 I C 2.595 178.698 176.117 -0.024 0.000 1.085 46 I CA 1.420 62.674 61.300 -0.077 0.000 1.347 46 I CB -0.357 37.642 38.000 -0.001 0.000 1.044 46 I HN 0.286 nan 8.210 nan 0.000 0.408 47 K N 0.874 121.314 120.400 0.067 0.000 2.026 47 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 47 K C 0.999 177.650 176.600 0.085 0.000 1.048 47 K CA 1.002 57.363 56.287 0.124 0.000 0.929 47 K CB -0.114 32.438 32.500 0.086 0.000 0.713 47 K HN 0.287 nan 8.250 nan 0.000 0.439 51 E N 0.960 121.259 120.200 0.165 0.000 2.077 51 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 51 E C 1.451 178.091 176.600 0.066 0.000 0.989 51 E CA 1.892 58.350 56.400 0.096 0.000 0.800 51 E CB 0.005 29.745 29.700 0.066 0.000 0.746 51 E HN 0.562 nan 8.360 nan 0.000 0.452 52 Q N -0.143 119.686 119.800 0.050 0.000 2.123 52 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 52 Q C 2.293 178.314 176.000 0.035 0.000 0.966 52 Q CA 0.957 56.778 55.803 0.030 0.000 0.845 52 Q CB 0.202 28.946 28.738 0.010 0.000 0.907 52 Q HN 0.141 nan 8.270 nan 0.000 0.439 53 V N -0.064 119.881 119.914 0.053 0.000 2.379 53 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 53 V C 1.274 177.405 176.094 0.061 0.000 1.044 53 V CA 1.552 63.887 62.300 0.058 0.000 1.036 53 V CB -0.844 31.028 31.823 0.082 0.000 0.664 53 V HN 0.671 nan 8.190 nan 0.000 0.453 54 G N 0.002 108.848 108.800 0.077 0.000 2.499 54 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 54 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 54 G C -0.286 174.644 174.900 0.050 0.000 1.251 54 G CA -0.094 45.037 45.100 0.052 0.000 0.917 54 G HN 0.387 nan 8.290 nan 0.000 0.580 55 K N 0.135 120.547 120.400 0.020 0.000 2.130 55 K HA 0.665 4.985 4.320 -0.000 0.000 0.268 55 K C 0.294 176.890 176.600 -0.007 0.000 0.983 55 K CA -0.179 56.107 56.287 -0.003 0.000 0.893 55 K CB 2.120 34.608 32.500 -0.020 0.000 1.066 55 K HN 1.177 nan 8.250 nan 0.000 0.450 56 V N -1.851 118.046 119.914 -0.028 0.000 3.167 56 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 56 V C -0.161 175.884 176.094 -0.082 0.000 1.207 56 V CA -0.748 61.529 62.300 -0.038 0.000 1.059 56 V CB 2.027 33.840 31.823 -0.016 0.000 1.079 56 V HN 0.703 nan 8.190 nan 0.000 0.446 57 D N 0.786 121.133 120.400 -0.088 0.000 2.355 57 D HA 0.446 5.086 4.640 -0.000 0.000 0.206 57 D C 0.590 176.789 176.300 -0.168 0.000 1.010 57 D CA 1.501 55.429 54.000 -0.120 0.000 0.875 57 D CB 1.374 42.112 40.800 -0.103 0.000 0.966 57 D HN 0.964 nan 8.370 nan 0.000 0.512 58 A N 0.678 123.405 122.820 -0.156 0.000 2.517 58 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 58 A C -1.254 176.263 177.584 -0.111 0.000 1.050 58 A CA -0.566 51.370 52.037 -0.169 0.000 0.694 58 A CB 1.325 20.232 19.000 -0.156 0.000 1.277 58 A HN 0.002 nan 8.150 nan 0.000 0.400 59 I N 2.129 122.621 120.570 -0.129 0.000 2.389 59 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 59 I C -0.813 175.386 176.117 0.138 0.000 0.999 59 I CA -0.884 60.434 61.300 0.031 0.000 1.129 59 I CB 1.976 40.031 38.000 0.092 0.000 1.288 59 I HN 0.315 nan 8.210 nan 0.000 0.444 60 V N 4.813 124.815 119.914 0.146 0.000 2.444 60 V HA 0.298 4.418 4.120 -0.000 0.000 0.294 60 V C 0.003 176.205 176.094 0.180 0.000 1.022 60 V CA -0.504 61.916 62.300 0.200 0.000 0.850 60 V CB 1.774 33.697 31.823 0.166 0.000 0.992 60 V HN 0.752 nan 8.190 nan 0.000 0.426 61 S N 4.109 119.953 115.700 0.241 0.000 2.423 61 S HA 0.613 5.083 4.470 -0.000 0.000 0.317 61 S C 0.500 175.214 174.600 0.191 0.000 1.065 61 S CA 0.039 58.347 58.200 0.181 0.000 1.111 61 S CB 0.780 64.089 63.200 0.180 0.000 0.968 61 S HN 0.998 nan 8.310 nan 0.000 0.474 62 A N 4.409 127.270 122.820 0.068 0.000 2.965 62 A HA 0.517 4.837 4.320 -0.000 0.000 0.304 62 A C 0.529 178.129 177.584 0.027 0.000 1.214 62 A CA -0.423 51.626 52.037 0.020 0.000 0.977 62 A CB -0.054 18.844 19.000 -0.169 0.000 1.127 62 A HN 0.658 nan 8.150 nan 0.000 0.572 63 T N -1.007 113.579 114.554 0.052 0.000 2.888 63 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 63 T C -0.269 174.457 174.700 0.044 0.000 1.063 63 T CA 0.411 62.530 62.100 0.031 0.000 1.010 63 T CB 1.641 70.515 68.868 0.011 0.000 1.214 63 T HN 1.865 nan 8.240 nan 0.000 0.533 64 G N 1.575 110.392 108.800 0.028 0.000 3.226 64 G HA2 0.184 4.144 3.960 -0.000 0.000 0.685 64 G HA3 0.184 4.144 3.960 -0.000 0.000 0.685 64 G C -0.757 174.166 174.900 0.038 0.000 1.207 64 G CA -0.377 44.741 45.100 0.030 0.000 0.877 64 G HN 0.781 nan 8.290 nan 0.000 0.585 65 S N 0.111 115.830 115.700 0.032 0.000 2.537 65 S HA 0.937 5.407 4.470 -0.000 0.000 0.301 65 S C 0.456 175.093 174.600 0.061 0.000 1.092 65 S CA 0.064 58.290 58.200 0.043 0.000 1.048 65 S CB 1.889 65.105 63.200 0.025 0.000 1.053 65 S HN 1.980 nan 8.310 nan 0.000 0.501 66 A N 1.838 124.721 122.820 0.106 0.000 2.355 66 A HA 0.705 5.025 4.320 -0.000 0.000 0.317 66 A C 0.006 177.697 177.584 0.178 0.000 1.094 66 A CA -0.772 51.338 52.037 0.121 0.000 0.764 66 A CB 0.541 19.616 19.000 0.125 0.000 1.230 66 A HN 0.635 nan 8.150 nan 0.000 0.448 67 T N 2.421 117.042 114.554 0.111 0.000 2.871 67 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 67 T C -0.612 174.193 174.700 0.175 0.000 0.998 67 T CA 1.147 63.321 62.100 0.124 0.000 1.162 67 T CB -0.613 68.287 68.868 0.052 0.000 0.947 67 T HN 0.282 nan 8.240 nan 0.000 0.536 68 F N 2.624 122.539 119.950 -0.057 0.000 2.404 68 F HA 0.545 5.072 4.527 -0.000 0.000 0.354 68 F C 0.749 176.544 175.800 -0.008 0.000 1.122 68 F CA -0.531 57.430 58.000 -0.066 0.000 1.080 68 F CB 1.461 40.357 39.000 -0.172 0.000 1.131 68 F HN 0.507 nan 8.300 nan 0.000 0.471 69 S N 5.179 120.914 115.700 0.059 0.000 2.535 69 S HA 0.562 5.032 4.470 -0.000 0.000 0.272 69 S C -3.081 171.531 174.600 0.019 0.000 1.149 69 S CA -1.509 56.728 58.200 0.062 0.000 0.888 69 S CB 1.652 64.875 63.200 0.038 0.000 1.110 69 S HN 0.143 nan 8.310 nan 0.000 0.463 70 P HA 0.053 nan 4.420 nan 0.000 0.264 70 P C 1.042 178.338 177.300 -0.007 0.000 1.183 70 P CA -0.199 62.908 63.100 0.010 0.000 0.763 70 P CB 0.352 32.061 31.700 0.016 0.000 0.807 71 L N 4.809 126.020 121.223 -0.019 0.000 2.034 71 L HA -0.246 4.094 4.340 -0.000 0.000 0.217 71 L C 2.027 178.889 176.870 -0.013 0.000 1.077 71 L CA 2.914 57.740 54.840 -0.022 0.000 0.769 71 L CB -1.748 40.297 42.059 -0.023 0.000 0.890 71 L HN 0.497 nan 8.230 nan 0.000 0.435 72 T N -4.281 110.268 114.554 -0.008 0.000 3.113 72 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 72 T C 1.344 176.043 174.700 -0.001 0.000 1.143 72 T CA 1.241 63.338 62.100 -0.005 0.000 1.090 72 T CB -0.416 68.450 68.868 -0.004 0.000 0.922 72 T HN 0.578 nan 8.240 nan 0.000 0.521 73 E N -0.097 120.103 120.200 0.001 0.000 2.498 73 E HA 0.270 4.620 4.350 -0.000 0.000 0.203 73 E C -0.144 176.459 176.600 0.005 0.000 1.013 73 E CA -0.336 56.067 56.400 0.006 0.000 0.927 73 E CB 0.377 30.085 29.700 0.013 0.000 1.012 73 E HN 0.296 nan 8.360 nan 0.000 0.482 74 L N 2.946 124.168 121.223 -0.002 0.000 2.356 74 L HA 0.119 4.459 4.340 -0.000 0.000 0.282 74 L C 0.267 177.134 176.870 -0.005 0.000 1.132 74 L CA -0.025 54.812 54.840 -0.005 0.000 0.923 74 L CB -0.211 41.837 42.059 -0.017 0.000 1.278 74 L HN -0.056 nan 8.230 nan 0.000 0.436 75 T N 2.098 116.651 114.554 -0.001 0.000 2.813 75 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 75 T C -1.629 173.070 174.700 -0.003 0.000 1.036 75 T CA -1.294 60.805 62.100 -0.001 0.000 1.044 75 T CB 0.580 69.449 68.868 0.001 0.000 0.993 75 T HN 0.379 nan 8.240 nan 0.000 0.535 76 P HA -0.074 nan 4.420 nan 0.000 0.216 76 P C 1.284 178.582 177.300 -0.003 0.000 1.150 76 P CA 1.037 64.134 63.100 -0.004 0.000 0.837 76 P CB 0.042 31.740 31.700 -0.004 0.000 0.786 77 E N 0.097 120.297 120.200 -0.001 0.000 2.038 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 77 E C 1.911 178.512 176.600 0.002 0.000 1.000 77 E CA 1.450 57.851 56.400 0.001 0.000 0.803 77 E CB -0.631 29.070 29.700 0.002 0.000 0.750 77 E HN 0.251 nan 8.360 nan 0.000 0.448 78 K N 0.355 120.757 120.400 0.004 0.000 2.103 78 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 78 K C 2.062 178.665 176.600 0.004 0.000 1.048 78 K CA 1.235 57.527 56.287 0.008 0.000 0.930 78 K CB -0.199 32.308 32.500 0.011 0.000 0.716 78 K HN 0.139 nan 8.250 nan 0.000 0.444 79 N N 0.387 119.085 118.700 -0.002 0.000 2.244 79 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 79 N C 1.676 177.182 175.510 -0.006 0.000 1.016 79 N CA 0.748 53.794 53.050 -0.007 0.000 0.866 79 N CB 0.065 38.545 38.487 -0.012 0.000 0.980 79 N HN 0.164 nan 8.380 nan 0.000 0.430 80 A N 0.601 123.418 122.820 -0.005 0.000 2.019 80 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 80 A C 2.313 179.895 177.584 -0.004 0.000 1.164 80 A CA 0.848 52.881 52.037 -0.006 0.000 0.644 80 A CB -0.483 18.514 19.000 -0.006 0.000 0.805 80 A HN 0.176 nan 8.150 nan 0.000 0.449 81 V N -0.389 119.525 119.914 0.001 0.000 2.295 81 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 81 V C 2.740 178.838 176.094 0.006 0.000 1.049 81 V CA 2.529 64.832 62.300 0.005 0.000 1.024 81 V CB -1.313 30.517 31.823 0.013 0.000 0.648 81 V HN 0.595 nan 8.190 nan 0.000 0.447 82 T N 0.287 114.846 114.554 0.008 0.000 2.708 82 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 82 T C 1.853 176.551 174.700 -0.004 0.000 1.037 82 T CA 1.786 63.891 62.100 0.008 0.000 1.146 82 T CB -0.321 68.550 68.868 0.005 0.000 0.865 82 T HN 0.328 nan 8.240 nan 0.000 0.435 83 I N 1.847 122.410 120.570 -0.011 0.000 2.194 83 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 83 I C 2.808 178.910 176.117 -0.025 0.000 1.093 83 I CA 1.616 62.904 61.300 -0.021 0.000 1.355 83 I CB -0.479 37.509 38.000 -0.020 0.000 1.046 83 I HN 0.344 nan 8.210 nan 0.000 0.413 84 S N -1.241 114.448 115.700 -0.018 0.000 2.423 84 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 84 S C 1.863 176.451 174.600 -0.021 0.000 1.014 84 S CA 1.527 59.715 58.200 -0.020 0.000 0.965 84 S CB -0.026 63.166 63.200 -0.014 0.000 0.785 84 S HN 0.461 nan 8.310 nan 0.000 0.495 85 S N 0.893 116.585 115.700 -0.013 0.000 3.049 85 S HA 0.290 4.760 4.470 -0.000 0.000 0.182 85 S C 1.659 176.257 174.600 -0.004 0.000 0.725 85 S CA 0.431 58.627 58.200 -0.008 0.000 0.811 85 S CB -0.373 62.828 63.200 0.002 0.000 0.801 85 S HN 0.398 nan 8.310 nan 0.000 0.627 86 K N 1.067 121.473 120.400 0.010 0.000 2.147 86 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 86 K C 1.988 178.590 176.600 0.004 0.000 1.049 86 K CA 1.398 57.698 56.287 0.021 0.000 0.936 86 K CB -0.501 32.024 32.500 0.043 0.000 0.722 86 K HN 0.442 nan 8.250 nan 0.000 0.446 87 L N -1.287 119.928 121.223 -0.014 0.000 2.117 87 L HA 0.151 4.491 4.340 -0.000 0.000 0.200 87 L C 2.200 179.021 176.870 -0.080 0.000 1.110 87 L CA 1.407 56.224 54.840 -0.040 0.000 0.774 87 L CB -0.825 41.212 42.059 -0.037 0.000 0.934 87 L HN 0.312 nan 8.230 nan 0.000 0.456 88 G N -1.087 107.667 108.800 -0.076 0.000 2.408 88 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 88 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 88 G C 1.403 176.249 174.900 -0.090 0.000 1.150 88 G CA 0.596 45.637 45.100 -0.098 0.000 0.776 88 G HN 0.591 nan 8.290 nan 0.000 0.542 89 G N 0.231 108.998 108.800 -0.056 0.000 2.404 89 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 89 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 89 G C 1.782 176.659 174.900 -0.038 0.000 1.174 89 G CA 0.967 46.043 45.100 -0.041 0.000 0.780 89 G HN 0.487 nan 8.290 nan 0.000 0.537 90 Q N -0.281 119.498 119.800 -0.036 0.000 2.079 90 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 90 Q C 2.645 178.594 176.000 -0.085 0.000 0.974 90 Q CA 0.858 56.650 55.803 -0.019 0.000 0.840 90 Q CB -0.156 28.589 28.738 0.013 0.000 0.898 90 Q HN 0.518 nan 8.270 nan 0.000 0.430 91 I N 1.212 121.663 120.570 -0.198 0.000 2.252 91 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 91 I C 1.678 177.614 176.117 -0.302 0.000 1.102 91 I CA 0.724 61.767 61.300 -0.429 0.000 1.385 91 I CB -0.272 37.306 38.000 -0.703 0.000 1.064 91 I HN 0.198 nan 8.210 nan 0.000 0.414 92 N N 0.874 119.472 118.700 -0.169 0.000 2.309 92 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 92 N C 1.913 177.435 175.510 0.018 0.000 1.018 92 N CA 1.034 54.038 53.050 -0.077 0.000 0.876 92 N CB -0.307 38.153 38.487 -0.045 0.000 0.972 92 N HN 0.342 nan 8.380 nan 0.000 0.434 93 L N 0.093 121.343 121.223 0.045 0.000 2.127 93 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 93 L C 2.010 178.997 176.870 0.196 0.000 1.089 93 L CA 0.778 55.741 54.840 0.205 0.000 0.757 93 L CB -0.265 41.912 42.059 0.197 0.000 0.899 93 L HN 0.003 nan 8.230 nan 0.000 0.434 94 V N -0.395 119.455 119.914 -0.107 0.000 2.379 94 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 94 V C 2.300 178.264 176.094 -0.215 0.000 1.035 94 V CA 1.130 63.111 62.300 -0.531 0.000 1.035 94 V CB -0.253 31.202 31.823 -0.614 0.000 0.673 94 V HN 0.306 nan 8.190 nan 0.000 0.457 95 L N -0.310 120.860 121.223 -0.089 0.000 2.079 95 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 95 L C 2.107 178.983 176.870 0.010 0.000 1.081 95 L CA 1.578 56.406 54.840 -0.020 0.000 0.752 95 L CB -0.485 41.556 42.059 -0.029 0.000 0.896 95 L HN 0.314 nan 8.230 nan 0.000 0.433 96 L N -1.107 120.145 121.223 0.048 0.000 2.592 96 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 96 L C 1.931 178.739 176.870 -0.104 0.000 1.127 96 L CA 0.307 55.187 54.840 0.068 0.000 0.884 96 L CB -0.178 41.989 42.059 0.180 0.000 1.065 96 L HN 0.185 nan 8.230 nan 0.000 0.457 97 G N -0.760 107.950 108.800 -0.151 0.000 3.062 97 G HA2 0.128 4.088 3.960 -0.000 0.000 0.228 97 G HA3 0.128 4.088 3.960 -0.000 0.000 0.228 97 G C 1.364 176.217 174.900 -0.079 0.000 1.094 97 G CA -0.156 44.607 45.100 -0.562 0.000 0.782 97 G HN 0.152 nan 8.290 nan 0.000 0.541 98 I N 1.337 122.011 120.570 0.172 0.000 2.208 98 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 98 I C 1.916 178.033 176.117 -0.000 0.000 1.097 98 I CA 1.175 62.593 61.300 0.198 0.000 1.363 98 I CB 0.023 38.123 38.000 0.166 0.000 1.051 98 I HN -0.026 nan 8.210 nan 0.000 0.413 99 D N 0.215 120.584 120.400 -0.051 0.000 2.309 99 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 99 D C 2.122 178.362 176.300 -0.100 0.000 0.968 99 D CA 0.919 54.881 54.000 -0.064 0.000 0.882 99 D CB -0.058 40.711 40.800 -0.051 0.000 0.918 99 D HN 0.196 nan 8.370 nan 0.000 0.503 100 S N -0.405 115.185 115.700 -0.185 0.000 2.593 100 S HA 0.144 4.614 4.470 -0.000 0.000 0.217 100 S C 0.881 175.392 174.600 -0.150 0.000 0.966 100 S CA -0.174 57.922 58.200 -0.174 0.000 0.914 100 S CB 0.586 63.612 63.200 -0.290 0.000 0.776 100 S HN 0.188 nan 8.310 nan 0.000 0.523 101 L N 2.618 123.737 121.223 -0.173 0.000 2.292 101 L HA 0.297 4.637 4.340 -0.000 0.000 0.284 101 L C 0.182 176.980 176.870 -0.120 0.000 1.065 101 L CA -0.479 54.245 54.840 -0.192 0.000 0.806 101 L CB 0.909 42.786 42.059 -0.303 0.000 1.175 101 L HN 0.165 nan 8.230 nan 0.000 0.431 102 N N 1.465 120.103 118.700 -0.103 0.000 2.340 102 N HA -0.012 4.728 4.740 -0.000 0.000 0.236 102 N C -0.746 174.721 175.510 -0.071 0.000 1.296 102 N CA -0.605 52.402 53.050 -0.072 0.000 0.896 102 N CB 0.482 38.932 38.487 -0.061 0.000 1.127 102 N HN 0.497 nan 8.380 nan 0.000 0.442 103 D N 1.226 121.596 120.400 -0.049 0.000 2.472 103 D HA -0.010 4.630 4.640 -0.000 0.000 0.237 103 D C 0.300 176.571 176.300 -0.047 0.000 1.141 103 D CA 0.738 54.713 54.000 -0.041 0.000 0.875 103 D CB 0.385 41.168 40.800 -0.028 0.000 1.192 103 D HN 0.443 nan 8.370 nan 0.000 0.450 104 K N -0.550 119.824 120.400 -0.043 0.000 3.274 104 K HA -0.153 4.167 4.320 -0.000 0.000 0.300 104 K C 0.825 177.382 176.600 -0.071 0.000 1.230 104 K CA 0.684 56.944 56.287 -0.045 0.000 0.884 104 K CB -1.551 30.929 32.500 -0.034 0.000 1.242 104 K HN 0.611 nan 8.250 nan 0.000 0.467 105 G N 0.826 109.567 108.800 -0.098 0.000 2.611 105 G HA2 0.426 4.386 3.960 -0.000 0.000 0.273 105 G HA3 0.426 4.386 3.960 -0.000 0.000 0.273 105 G C -0.048 174.757 174.900 -0.159 0.000 1.305 105 G CA 0.246 45.255 45.100 -0.152 0.000 1.010 105 G HN 0.339 nan 8.290 nan 0.000 0.509 106 S N -1.785 113.782 115.700 -0.221 0.000 2.564 106 S HA 0.724 5.194 4.470 -0.000 0.000 0.274 106 S C -1.349 173.092 174.600 -0.265 0.000 1.124 106 S CA -0.870 57.235 58.200 -0.157 0.000 0.869 106 S CB 1.721 64.879 63.200 -0.070 0.000 1.105 106 S HN 0.351 nan 8.310 nan 0.000 0.472 107 F N 0.762 120.726 119.950 0.022 0.000 2.480 107 F HA 0.706 5.233 4.527 -0.000 0.000 0.329 107 F C 0.493 176.331 175.800 0.063 0.000 1.091 107 F CA -0.262 57.773 58.000 0.058 0.000 0.972 107 F CB 2.628 41.670 39.000 0.069 0.000 1.150 107 F HN 0.647 nan 8.300 nan 0.000 0.467 108 T N 4.398 119.134 114.554 0.302 0.000 2.937 108 T HA 0.634 4.984 4.350 -0.000 0.000 0.297 108 T C -0.686 174.170 174.700 0.260 0.000 0.991 108 T CA -0.592 61.638 62.100 0.218 0.000 0.990 108 T CB 0.894 69.891 68.868 0.215 0.000 0.991 108 T HN 0.303 nan 8.240 nan 0.000 0.440 109 L N 1.638 122.966 121.223 0.176 0.000 2.303 109 L HA 0.730 5.070 4.340 -0.000 0.000 0.266 109 L C 0.170 177.132 176.870 0.153 0.000 1.011 109 L CA -1.124 53.831 54.840 0.191 0.000 0.818 109 L CB 1.951 44.099 42.059 0.149 0.000 1.326 109 L HN 0.469 nan 8.230 nan 0.000 0.435 110 T N -0.052 114.622 114.554 0.201 0.000 2.794 110 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 110 T C 0.368 175.153 174.700 0.141 0.000 0.987 110 T CA -0.446 61.780 62.100 0.210 0.000 0.993 110 T CB 1.720 70.765 68.868 0.294 0.000 0.939 110 T HN 0.887 nan 8.240 nan 0.000 0.449 111 T N 0.456 115.086 114.554 0.125 0.000 1.701 111 T HA 0.858 5.208 4.350 -0.000 0.000 0.180 111 T C 0.520 175.310 174.700 0.151 0.000 0.686 111 T CA -0.029 62.143 62.100 0.120 0.000 1.314 111 T CB 0.484 69.412 68.868 0.100 0.000 3.356 111 T HN 1.069 nan 8.240 nan 0.000 0.410 112 G N 0.060 108.968 108.800 0.180 0.000 2.352 112 G HA2 0.375 4.335 3.960 -0.000 0.000 0.303 112 G HA3 0.375 4.335 3.960 -0.000 0.000 0.303 112 G C -0.897 174.130 174.900 0.212 0.000 1.593 112 G CA -0.515 44.711 45.100 0.210 0.000 0.963 112 G HN 0.896 nan 8.290 nan 0.000 0.685 117 D N 2.212 122.642 120.400 0.050 0.000 2.443 117 D HA 0.203 4.843 4.640 -0.000 0.000 0.281 117 D C -2.624 173.809 176.300 0.221 0.000 1.210 117 D CA -1.730 52.332 54.000 0.102 0.000 0.875 117 D CB 1.092 41.939 40.800 0.079 0.000 1.125 117 D HN -0.080 nan 8.370 nan 0.000 0.503 118 P HA 0.346 nan 4.420 nan 0.000 0.274 118 P C 0.061 177.422 177.300 0.103 0.000 1.231 118 P CA -0.481 62.674 63.100 0.092 0.000 0.790 118 P CB 1.240 32.959 31.700 0.033 0.000 0.951 119 I N -1.986 118.582 120.570 -0.003 0.000 2.934 119 I HA 0.479 4.649 4.170 -0.000 0.000 0.306 119 I C -0.374 175.689 176.117 -0.089 0.000 1.110 119 I CA -1.654 59.611 61.300 -0.059 0.000 1.019 119 I CB 2.017 39.848 38.000 -0.281 0.000 1.227 119 I HN -0.069 nan 8.210 nan 0.000 0.434 120 V N 4.866 124.747 119.914 -0.056 0.000 2.617 120 V HA 0.003 4.123 4.120 -0.000 0.000 0.304 120 V C 0.805 176.876 176.094 -0.038 0.000 1.040 120 V CA 0.741 63.016 62.300 -0.043 0.000 1.149 120 V CB 0.019 31.828 31.823 -0.025 0.000 0.914 120 V HN 1.070 nan 8.190 nan 0.000 0.487 121 Q N 2.073 121.838 119.800 -0.057 0.000 2.342 121 Q HA -0.192 4.148 4.340 -0.000 0.000 0.196 121 Q C 1.336 177.117 176.000 -0.365 0.000 0.629 121 Q CA 1.053 56.806 55.803 -0.084 0.000 1.365 121 Q CB -1.773 27.052 28.738 0.145 0.000 1.406 121 Q HN 1.052 nan 8.270 nan 0.000 0.840 122 G N -0.327 108.250 108.800 -0.371 0.000 3.189 122 G HA2 0.381 4.341 3.960 -0.000 0.000 0.225 122 G HA3 0.381 4.341 3.960 -0.000 0.000 0.225 122 G C 1.205 175.908 174.900 -0.329 0.000 1.159 122 G CA 0.661 45.443 45.100 -0.530 0.000 0.763 122 G HN 0.425 nan 8.290 nan 0.000 0.549 123 A N 0.541 123.231 122.820 -0.218 0.000 1.930 123 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 123 A C 2.533 180.047 177.584 -0.116 0.000 1.175 123 A CA 2.062 54.022 52.037 -0.129 0.000 0.627 123 A CB -0.510 18.440 19.000 -0.083 0.000 0.815 123 A HN 0.355 nan 8.150 nan 0.000 0.443 124 S N -0.560 115.056 115.700 -0.139 0.000 2.368 124 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 124 S C 2.211 176.758 174.600 -0.089 0.000 1.029 124 S CA 1.397 59.540 58.200 -0.095 0.000 0.988 124 S CB -0.419 62.735 63.200 -0.077 0.000 0.838 124 S HN 0.770 nan 8.310 nan 0.000 0.462 125 A N 1.659 124.386 122.820 -0.155 0.000 1.902 125 A HA 0.371 4.691 4.320 -0.000 0.000 0.217 125 A C 1.444 179.004 177.584 -0.040 0.000 1.181 125 A CA 1.272 53.258 52.037 -0.086 0.000 0.623 125 A CB -1.305 17.606 19.000 -0.148 0.000 0.818 125 A HN 0.714 nan 8.150 nan 0.000 0.443 129 N N 1.475 120.201 118.700 0.043 0.000 2.120 129 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 129 N C 1.797 177.342 175.510 0.060 0.000 1.024 129 N CA 1.955 55.043 53.050 0.063 0.000 0.852 129 N CB -0.638 37.897 38.487 0.081 0.000 1.003 129 N HN 0.552 nan 8.380 nan 0.000 0.424 130 G N 0.520 109.349 108.800 0.048 0.000 2.418 130 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 130 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 130 G C 1.658 176.586 174.900 0.047 0.000 1.158 130 G CA 1.160 46.287 45.100 0.045 0.000 0.771 130 G HN 0.450 nan 8.290 nan 0.000 0.545 131 A N 0.190 123.034 122.820 0.040 0.000 1.877 131 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 131 A C 2.608 180.243 177.584 0.084 0.000 1.186 131 A CA 1.992 54.057 52.037 0.046 0.000 0.620 131 A CB -0.720 18.288 19.000 0.014 0.000 0.822 131 A HN 0.272 nan 8.150 nan 0.000 0.443 132 V N -0.322 119.635 119.914 0.072 0.000 2.427 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 132 V C 2.718 178.892 176.094 0.134 0.000 1.051 132 V CA 2.361 64.725 62.300 0.107 0.000 1.048 132 V CB -1.264 30.601 31.823 0.070 0.000 0.666 132 V HN 0.610 nan 8.190 nan 0.000 0.456 133 T N 0.613 115.216 114.554 0.082 0.000 2.708 133 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 133 T C 2.071 176.792 174.700 0.035 0.000 1.037 133 T CA 1.769 63.896 62.100 0.046 0.000 1.146 133 T CB -0.418 68.472 68.868 0.037 0.000 0.865 133 T HN 0.565 nan 8.240 nan 0.000 0.435 134 A N 1.002 123.854 122.820 0.055 0.000 1.898 134 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 134 A C 2.006 179.615 177.584 0.043 0.000 1.181 134 A CA 1.185 53.244 52.037 0.037 0.000 0.620 134 A CB -0.964 18.062 19.000 0.044 0.000 0.819 134 A HN 0.463 nan 8.150 nan 0.000 0.442 135 F N 1.362 121.292 119.950 -0.033 0.000 2.091 135 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 135 F C 2.456 178.223 175.800 -0.054 0.000 1.103 135 F CA 1.494 59.467 58.000 -0.044 0.000 1.228 135 F CB -0.591 38.379 39.000 -0.050 0.000 0.984 135 F HN 0.240 nan 8.300 nan 0.000 0.477 136 A N 0.164 122.897 122.820 -0.145 0.000 1.898 136 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 136 A C 2.368 179.807 177.584 -0.242 0.000 1.181 136 A CA 1.669 53.561 52.037 -0.242 0.000 0.620 136 A CB -0.854 18.119 19.000 -0.044 0.000 0.819 136 A HN 0.465 nan 8.150 nan 0.000 0.442 137 K N -0.379 119.926 120.400 -0.159 0.000 2.057 137 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 137 K C 2.336 178.845 176.600 -0.152 0.000 1.049 137 K CA 1.608 57.815 56.287 -0.134 0.000 0.931 137 K CB -0.186 32.261 32.500 -0.088 0.000 0.714 137 K HN 0.433 nan 8.250 nan 0.000 0.440 138 S N -0.066 115.524 115.700 -0.183 0.000 2.345 138 S HA -0.050 4.420 4.470 -0.000 0.000 0.219 138 S C 1.993 176.444 174.600 -0.249 0.000 1.031 138 S CA 1.105 59.197 58.200 -0.180 0.000 0.984 138 S CB -0.262 62.853 63.200 -0.142 0.000 0.874 138 S HN 0.453 nan 8.310 nan 0.000 0.451 139 A N 1.628 124.179 122.820 -0.449 0.000 1.948 139 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 139 A C 2.408 179.840 177.584 -0.254 0.000 1.177 139 A CA 2.057 53.813 52.037 -0.468 0.000 0.636 139 A CB -1.399 17.078 19.000 -0.872 0.000 0.815 139 A HN 0.784 nan 8.150 nan 0.000 0.449 140 A N 0.595 123.289 122.820 -0.210 0.000 1.986 140 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 140 A C 2.046 179.580 177.584 -0.084 0.000 1.171 140 A CA 1.679 53.646 52.037 -0.117 0.000 0.640 140 A CB -0.882 18.056 19.000 -0.103 0.000 0.811 140 A HN 1.147 nan 8.150 nan 0.000 0.451 141 I N -3.608 116.908 120.570 -0.091 0.000 3.428 141 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 141 I C 0.517 176.601 176.117 -0.054 0.000 1.287 141 I CA 0.297 61.559 61.300 -0.064 0.000 1.396 141 I CB -0.076 37.889 38.000 -0.059 0.000 1.062 141 I HN 0.225 nan 8.210 nan 0.000 0.471 145 R N 0.465 120.963 120.500 -0.003 0.000 3.641 145 R HA -0.009 4.331 4.340 -0.000 0.000 0.286 145 R C 0.953 177.246 176.300 -0.012 0.000 1.153 145 R CA 1.168 57.263 56.100 -0.008 0.000 0.775 145 R CB -2.304 27.989 30.300 -0.012 0.000 1.215 145 R HN 1.346 nan 8.270 nan 0.000 0.474 146 G N -0.224 108.571 108.800 -0.008 0.000 2.148 146 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 146 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 146 G C 0.343 175.236 174.900 -0.012 0.000 0.981 146 G CA 0.266 45.360 45.100 -0.010 0.000 0.670 146 G HN 0.420 nan 8.290 nan 0.000 0.528 147 I N 0.690 121.257 120.570 -0.005 0.000 2.648 147 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 147 I C 1.253 177.384 176.117 0.023 0.000 1.153 147 I CA 0.088 61.388 61.300 -0.001 0.000 1.426 147 I CB 0.467 38.480 38.000 0.022 0.000 1.381 147 I HN 0.132 nan 8.210 nan 0.000 0.571 148 R N 6.104 126.617 120.500 0.021 0.000 2.720 148 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 148 R C -0.843 175.517 176.300 0.100 0.000 0.991 148 R CA -0.972 55.150 56.100 0.037 0.000 1.010 148 R CB 2.258 32.568 30.300 0.017 0.000 1.141 148 R HN 0.551 nan 8.270 nan 0.000 0.494 149 I N 1.204 121.820 120.570 0.076 0.000 2.610 149 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 149 I C -1.666 174.455 176.117 0.006 0.000 1.163 149 I CA -0.566 60.799 61.300 0.108 0.000 1.044 149 I CB 1.702 39.770 38.000 0.112 0.000 1.251 149 I HN 0.638 nan 8.210 nan 0.000 0.424 150 N N 3.923 122.627 118.700 0.008 0.000 2.509 150 N HA 0.601 5.341 4.740 -0.000 0.000 0.280 150 N C -1.226 174.235 175.510 -0.082 0.000 1.306 150 N CA -0.433 52.552 53.050 -0.109 0.000 0.782 150 N CB 2.406 40.798 38.487 -0.159 0.000 1.493 150 N HN 0.625 nan 8.380 nan 0.000 0.498 151 T N -2.781 111.671 114.554 -0.169 0.000 2.924 151 T HA 0.687 5.037 4.350 -0.000 0.000 0.291 151 T C -0.606 173.991 174.700 -0.172 0.000 1.045 151 T CA -0.653 61.379 62.100 -0.114 0.000 1.015 151 T CB 1.323 70.161 68.868 -0.049 0.000 1.103 151 T HN 0.103 nan 8.240 nan 0.000 0.496 152 V N 1.694 121.495 119.914 -0.189 0.000 2.444 152 V HA 0.625 4.745 4.120 -0.000 0.000 0.294 152 V C 0.020 176.090 176.094 -0.039 0.000 1.022 152 V CA -0.761 61.418 62.300 -0.202 0.000 0.850 152 V CB 1.673 33.085 31.823 -0.685 0.000 0.992 152 V HN 1.062 nan 8.190 nan 0.000 0.426 153 S N 7.400 123.110 115.700 0.017 0.000 2.512 153 S HA 0.501 4.971 4.470 -0.000 0.000 0.291 153 S C -2.413 172.333 174.600 0.242 0.000 1.151 153 S CA -1.386 56.902 58.200 0.148 0.000 1.120 153 S CB 0.713 64.027 63.200 0.190 0.000 1.029 153 S HN 0.603 nan 8.310 nan 0.000 0.485 154 P HA 0.232 nan 4.420 nan 0.000 0.282 154 P C -0.156 177.317 177.300 0.288 0.000 1.249 154 P CA -0.660 62.590 63.100 0.250 0.000 0.806 154 P CB 0.627 32.443 31.700 0.193 0.000 0.984 155 N N 0.706 119.576 118.700 0.283 0.000 2.294 155 N HA 0.026 4.766 4.740 -0.000 0.000 0.248 155 N C -0.332 175.162 175.510 -0.027 0.000 1.300 155 N CA -0.353 52.780 53.050 0.138 0.000 0.925 155 N CB 0.281 38.866 38.487 0.162 0.000 1.188 155 N HN 0.145 nan 8.380 nan 0.000 0.512 156 V N 1.573 121.346 119.914 -0.236 0.000 2.788 156 V HA 0.052 4.172 4.120 -0.000 0.000 0.307 156 V C 0.044 176.074 176.094 -0.107 0.000 1.069 156 V CA 0.082 62.181 62.300 -0.336 0.000 1.173 156 V CB -0.059 31.349 31.823 -0.692 0.000 0.925 156 V HN 0.353 nan 8.190 nan 0.000 0.492 157 L N 6.157 127.354 121.223 -0.043 0.000 2.350 157 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 157 L C 1.411 178.304 176.870 0.039 0.000 1.099 157 L CA -0.293 54.548 54.840 0.002 0.000 0.808 157 L CB 0.836 42.906 42.059 0.019 0.000 1.149 157 L HN 0.727 nan 8.230 nan 0.000 0.442 158 E N 1.443 121.641 120.200 -0.003 0.000 2.130 158 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 158 E C 1.127 177.786 176.600 0.099 0.000 0.998 158 E CA 1.472 57.877 56.400 0.008 0.000 0.806 158 E CB 0.145 29.820 29.700 -0.041 0.000 0.738 158 E HN 0.626 nan 8.360 nan 0.000 0.459 159 E N 0.081 120.321 120.200 0.066 0.000 2.502 159 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 159 E C 1.107 177.753 176.600 0.076 0.000 1.062 159 E CA 0.361 56.801 56.400 0.067 0.000 0.867 159 E CB 0.409 30.131 29.700 0.037 0.000 0.888 159 E HN -0.008 nan 8.360 nan 0.000 0.510 160 S N -0.017 115.741 115.700 0.098 0.000 2.539 160 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 160 S C 0.902 175.596 174.600 0.156 0.000 0.987 160 S CA -0.696 57.556 58.200 0.087 0.000 0.929 160 S CB -0.237 62.984 63.200 0.036 0.000 0.832 160 S HN 0.428 nan 8.310 nan 0.000 0.492 161 W N 2.761 124.053 121.300 -0.013 0.000 2.342 161 W HA -0.234 4.426 4.660 -0.000 0.000 0.297 161 W C 1.523 178.065 176.519 0.038 0.000 1.213 161 W CA 1.710 59.062 57.345 0.011 0.000 1.251 161 W CB -0.212 29.258 29.460 0.015 0.000 1.136 161 W HN 0.376 nan 8.180 nan 0.000 0.526 162 D N 0.709 121.161 120.400 0.087 0.000 2.133 162 D HA -0.295 4.345 4.640 -0.000 0.000 0.192 162 D C 1.966 178.224 176.300 -0.070 0.000 1.001 162 D CA 2.263 56.258 54.000 -0.008 0.000 0.844 162 D CB -0.095 40.727 40.800 0.037 0.000 0.944 162 D HN -0.043 nan 8.370 nan 0.000 0.447 163 K N -1.163 119.217 120.400 -0.033 0.000 2.284 163 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 163 K C 1.309 177.917 176.600 0.012 0.000 1.048 163 K CA 0.364 56.640 56.287 -0.018 0.000 0.987 163 K CB 0.085 32.581 32.500 -0.006 0.000 0.800 163 K HN 0.092 nan 8.250 nan 0.000 0.486 164 L N 0.991 122.210 121.223 -0.006 0.000 2.590 164 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 164 L C 1.675 178.585 176.870 0.066 0.000 1.099 164 L CA 0.848 55.770 54.840 0.138 0.000 0.872 164 L CB -0.079 42.061 42.059 0.135 0.000 1.088 164 L HN 0.335 nan 8.230 nan 0.000 0.479 165 E N 0.854 120.766 120.200 -0.480 0.000 2.130 165 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 165 E C -0.860 175.553 176.600 -0.311 0.000 0.998 165 E CA 1.699 57.560 56.400 -0.898 0.000 0.806 165 E CB -1.179 27.620 29.700 -1.501 0.000 0.738 165 E HN 0.275 nan 8.360 nan 0.000 0.459 166 P HA -0.100 nan 4.420 nan 0.000 0.221 166 P C 0.440 177.547 177.300 -0.322 0.000 1.145 166 P CA 1.136 64.077 63.100 -0.265 0.000 0.795 166 P CB -0.094 31.390 31.700 -0.360 0.000 0.775 167 F N -3.317 116.572 119.950 -0.101 0.000 2.664 167 F HA 0.192 4.719 4.527 -0.000 0.000 0.296 167 F C 1.050 176.558 175.800 -0.487 0.000 1.125 167 F CA 0.607 58.464 58.000 -0.239 0.000 1.444 167 F CB -0.189 38.674 39.000 -0.229 0.000 1.114 167 F HN -0.207 nan 8.300 nan 0.000 0.576 168 F N 0.118 120.099 119.950 0.051 0.000 2.818 168 F HA 0.234 4.761 4.527 -0.000 0.000 0.369 168 F C 0.147 176.156 175.800 0.349 0.000 1.327 168 F CA -0.893 57.114 58.000 0.012 0.000 1.211 168 F CB -0.201 38.739 39.000 -0.101 0.000 1.036 168 F HN -0.245 nan 8.300 nan 0.000 0.510 169 E N 0.490 120.892 120.200 0.338 0.000 2.493 169 E HA 0.286 4.636 4.350 -0.000 0.000 0.255 169 E C 1.247 178.104 176.600 0.428 0.000 0.999 169 E CA 1.014 57.602 56.400 0.313 0.000 0.934 169 E CB 0.394 30.181 29.700 0.144 0.000 0.940 169 E HN 0.624 nan 8.360 nan 0.000 0.473 170 G N 3.158 112.219 108.800 0.435 0.000 2.179 170 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 170 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 170 G C 0.027 175.110 174.900 0.305 0.000 0.977 170 G CA -0.324 44.964 45.100 0.313 0.000 0.641 170 G HN 0.477 nan 8.290 nan 0.000 0.533 171 F N -0.727 119.424 119.950 0.336 0.000 2.406 171 F HA 0.583 5.110 4.527 -0.000 0.000 0.327 171 F C 0.722 176.526 175.800 0.007 0.000 1.153 171 F CA -0.734 57.400 58.000 0.224 0.000 1.218 171 F CB 0.930 40.144 39.000 0.357 0.000 1.215 171 F HN 0.064 nan 8.300 nan 0.000 0.570 172 L N 6.089 127.352 121.223 0.066 0.000 2.277 172 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 172 L C -2.334 174.406 176.870 -0.216 0.000 1.028 172 L CA -2.389 52.359 54.840 -0.153 0.000 0.835 172 L CB 0.278 42.284 42.059 -0.088 0.000 1.215 172 L HN 0.196 nan 8.230 nan 0.000 0.425 173 P HA 0.176 nan 4.420 nan 0.000 0.272 173 P C -0.955 176.231 177.300 -0.190 0.000 1.230 173 P CA -0.182 62.693 63.100 -0.375 0.000 0.788 173 P CB 1.011 32.347 31.700 -0.607 0.000 0.949 174 V N -1.972 117.889 119.914 -0.088 0.000 2.581 174 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 174 V C -2.695 173.385 176.094 -0.024 0.000 1.041 174 V CA -3.211 59.069 62.300 -0.034 0.000 0.907 174 V CB 1.226 33.064 31.823 0.025 0.000 0.994 174 V HN 0.307 nan 8.190 nan 0.000 0.442 175 P HA 0.220 nan 4.420 nan 0.000 0.268 175 P C 0.797 178.108 177.300 0.018 0.000 1.204 175 P CA 0.419 63.517 63.100 -0.004 0.000 0.768 175 P CB 1.154 32.852 31.700 -0.005 0.000 0.842 176 A N 4.273 127.106 122.820 0.021 0.000 1.948 176 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 176 A C 2.157 179.763 177.584 0.037 0.000 1.177 176 A CA 2.285 54.342 52.037 0.032 0.000 0.636 176 A CB -1.568 17.443 19.000 0.018 0.000 0.815 176 A HN 0.557 nan 8.150 nan 0.000 0.449 177 A N -0.532 122.301 122.820 0.023 0.000 1.972 177 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 177 A C 2.123 179.728 177.584 0.034 0.000 1.169 177 A CA 1.959 54.010 52.037 0.023 0.000 0.635 177 A CB -0.405 18.601 19.000 0.010 0.000 0.810 177 A HN 0.575 nan 8.150 nan 0.000 0.446 178 K N -0.215 120.204 120.400 0.032 0.000 2.062 178 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 178 K C 1.777 178.412 176.600 0.058 0.000 1.051 178 K CA 1.410 57.716 56.287 0.031 0.000 0.941 178 K CB -0.194 32.318 32.500 0.019 0.000 0.719 178 K HN 0.268 nan 8.250 nan 0.000 0.440 179 V N 1.421 121.390 119.914 0.091 0.000 2.343 179 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 179 V C 2.445 178.697 176.094 0.263 0.000 1.051 179 V CA 1.937 64.335 62.300 0.164 0.000 1.036 179 V CB -0.780 31.163 31.823 0.200 0.000 0.654 179 V HN 0.434 nan 8.190 nan 0.000 0.451 180 A N 0.130 123.068 122.820 0.197 0.000 1.972 180 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 180 A C 2.382 180.086 177.584 0.200 0.000 1.169 180 A CA 1.778 53.938 52.037 0.203 0.000 0.635 180 A CB -0.506 18.537 19.000 0.070 0.000 0.810 180 A HN 0.530 nan 8.150 nan 0.000 0.446 181 R N -0.494 120.072 120.500 0.109 0.000 2.105 181 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 181 R C 2.422 178.738 176.300 0.027 0.000 1.135 181 R CA 1.257 57.389 56.100 0.054 0.000 0.967 181 R CB -0.495 29.807 30.300 0.004 0.000 0.861 181 R HN 0.523 nan 8.270 nan 0.000 0.442 182 A N 0.635 123.462 122.820 0.013 0.000 1.930 182 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 182 A C 1.875 179.408 177.584 -0.085 0.000 1.175 182 A CA 1.075 53.035 52.037 -0.129 0.000 0.627 182 A CB -0.547 18.377 19.000 -0.126 0.000 0.815 182 A HN 0.191 nan 8.150 nan 0.000 0.443 183 F N -0.040 119.939 119.950 0.048 0.000 2.075 183 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 183 F C 2.380 178.238 175.800 0.097 0.000 1.113 183 F CA 1.875 59.927 58.000 0.087 0.000 1.218 183 F CB -0.394 38.655 39.000 0.083 0.000 0.984 183 F HN 0.380 nan 8.300 nan 0.000 0.472 184 E N 0.721 121.095 120.200 0.291 0.000 2.097 184 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 184 E C 2.301 179.042 176.600 0.235 0.000 1.000 184 E CA 1.534 58.113 56.400 0.297 0.000 0.804 184 E CB -0.172 29.645 29.700 0.194 0.000 0.740 184 E HN 0.329 nan 8.360 nan 0.000 0.454 185 K N 0.132 120.566 120.400 0.056 0.000 2.063 185 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 185 K C 2.331 178.940 176.600 0.015 0.000 1.048 185 K CA 1.512 57.764 56.287 -0.058 0.000 0.928 185 K CB -0.237 32.048 32.500 -0.358 0.000 0.713 185 K HN 0.027 nan 8.250 nan 0.000 0.442 186 S N -0.166 115.578 115.700 0.073 0.000 2.368 186 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 186 S C 1.898 176.549 174.600 0.085 0.000 1.029 186 S CA 1.254 59.564 58.200 0.184 0.000 0.988 186 S CB -0.103 63.226 63.200 0.215 0.000 0.838 186 S HN 0.201 nan 8.310 nan 0.000 0.462 187 V N 0.452 120.394 119.914 0.046 0.000 2.323 187 V HA -0.009 4.111 4.120 -0.000 0.000 0.244 187 V C 1.855 177.749 176.094 -0.333 0.000 1.041 187 V CA 1.745 63.943 62.300 -0.169 0.000 1.025 187 V CB -0.694 30.984 31.823 -0.241 0.000 0.656 187 V HN 0.546 nan 8.190 nan 0.000 0.451 188 F N 0.162 120.131 119.950 0.031 0.000 2.746 188 F HA 0.401 4.928 4.527 -0.000 0.000 0.297 188 F C 1.664 177.470 175.800 0.010 0.000 1.113 188 F CA 0.272 58.281 58.000 0.015 0.000 1.367 188 F CB -0.516 38.489 39.000 0.008 0.000 1.111 188 F HN 0.169 nan 8.300 nan 0.000 0.590 189 G N -0.335 108.547 108.800 0.137 0.000 2.535 189 G HA2 0.446 4.406 3.960 -0.000 0.000 0.282 189 G HA3 0.446 4.406 3.960 -0.000 0.000 0.282 189 G C 0.294 175.233 174.900 0.065 0.000 1.350 189 G CA 0.074 45.228 45.100 0.090 0.000 1.039 189 G HN 0.205 nan 8.290 nan 0.000 0.509 190 A N -1.167 121.689 122.820 0.061 0.000 2.609 190 A HA 0.423 4.743 4.320 -0.000 0.000 0.286 190 A C 0.647 178.259 177.584 0.046 0.000 1.138 190 A CA -0.160 51.903 52.037 0.043 0.000 0.960 190 A CB 0.135 19.154 19.000 0.032 0.000 1.208 190 A HN 0.543 nan 8.150 nan 0.000 0.541 191 Q N -0.501 119.345 119.800 0.077 0.000 2.212 191 Q HA 0.618 4.958 4.340 -0.000 0.000 0.238 191 Q C -0.380 175.643 176.000 0.039 0.000 0.955 191 Q CA -0.197 55.648 55.803 0.071 0.000 0.906 191 Q CB 1.488 30.307 28.738 0.135 0.000 1.215 191 Q HN 0.225 nan 8.270 nan 0.000 0.478 192 T N -1.601 112.951 114.554 -0.004 0.000 2.894 192 T HA 0.508 4.858 4.350 -0.000 0.000 0.309 192 T C 0.001 174.655 174.700 -0.077 0.000 1.208 192 T CA 0.396 62.476 62.100 -0.033 0.000 1.016 192 T CB 1.218 70.076 68.868 -0.018 0.000 1.192 192 T HN 0.851 nan 8.240 nan 0.000 0.491 193 G N 2.378 111.116 108.800 -0.103 0.000 2.160 193 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.251 193 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.251 193 G C -0.143 174.654 174.900 -0.171 0.000 1.008 193 G CA 0.416 45.441 45.100 -0.126 0.000 0.724 193 G HN 0.712 nan 8.290 nan 0.000 0.514 194 E N -0.085 119.952 120.200 -0.272 0.000 2.250 194 E HA 0.577 4.927 4.350 -0.000 0.000 0.269 194 E C -0.333 175.965 176.600 -0.503 0.000 1.018 194 E CA -0.462 55.684 56.400 -0.424 0.000 0.873 194 E CB 1.750 31.043 29.700 -0.680 0.000 1.134 194 E HN 0.137 nan 8.360 nan 0.000 0.403 195 S N 1.796 117.251 115.700 -0.408 0.000 2.594 195 S HA 0.333 4.803 4.470 -0.000 0.000 0.322 195 S C -1.320 173.111 174.600 -0.281 0.000 1.085 195 S CA -0.602 57.419 58.200 -0.298 0.000 1.116 195 S CB -0.170 62.950 63.200 -0.133 0.000 0.979 195 S HN 0.258 nan 8.310 nan 0.000 0.465 196 Y N 3.791 124.015 120.300 -0.127 0.000 2.535 196 Y HA 0.318 4.868 4.550 -0.000 0.000 0.349 196 Y C 0.835 176.606 175.900 -0.216 0.000 0.992 196 Y CA -0.765 57.240 58.100 -0.158 0.000 1.248 196 Y CB 0.298 38.663 38.460 -0.158 0.000 1.124 196 Y HN 0.535 nan 8.280 nan 0.000 0.520 197 Q N 2.129 121.831 119.800 -0.163 0.000 2.286 197 Q HA 0.471 4.811 4.340 -0.000 0.000 0.257 197 Q C -0.673 175.076 176.000 -0.417 0.000 0.941 197 Q CA -0.512 54.948 55.803 -0.571 0.000 0.912 197 Q CB 1.424 29.541 28.738 -1.035 0.000 1.192 197 Q HN 0.428 nan 8.270 nan 0.000 0.410 198 V N 4.176 123.910 119.914 -0.300 0.000 2.260 198 V HA 0.290 4.410 4.120 -0.000 0.000 0.263 198 V C -0.760 175.421 176.094 0.145 0.000 1.036 198 V CA -0.661 61.603 62.300 -0.060 0.000 0.874 198 V CB -0.766 31.074 31.823 0.028 0.000 1.116 198 V HN 0.718 nan 8.190 nan 0.000 0.454 199 Y N 0.000 120.329 120.300 0.049 0.000 2.660 199 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 199 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 199 Y CB 0.000 38.501 38.460 0.067 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758