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 3fi1_1_A DATA FIRST_RESID 9 DATA SEQUENCE SSDASGGIIL IIAAILAMIM ANSGATSGWY HDFLETPVQL RVGSLEINKN DATA SEQUENCE MLLWINDALM AVFFLLVGLE VKRELMQGSL ASLRQAAFPV IAAIGGMIVP DATA SEQUENCE ALLYLAFNYA DPITREGWAI PAATDIAFAL GVLALLGSRV PLALKIFLMA DATA SEQUENCE LAIIDDLGAI IIIALFYTND LSMASLGVAA VAIAVLAVLN LCGARRTGVY DATA SEQUENCE ILVGVVLWTA VLKSGVHATL AGVIVGFFIP LKEKHGRSPA KRLEHVLHPW DATA SEQUENCE VAYLILPLFA FANAGVSLQG VTLDGLTSIL PLGIIAGLLI GKPLGISLFC DATA SEQUENCE WLALRLKLAH LPEGTTYQQI MVVGILCGIG FTMSIFIASL AFGSVDPELI DATA SEQUENCE NWAKLGILVG SISSAVIGYS WLRVRL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.620 174.600 0.033 0.000 1.055 9 S CA 0.000 58.215 58.200 0.024 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 10 S N 1.848 117.573 115.700 0.040 0.000 2.517 10 S HA 0.138 4.543 4.470 -0.109 0.000 0.214 10 S C 0.765 175.422 174.600 0.095 0.000 0.991 10 S CA 0.154 58.398 58.200 0.072 0.000 0.906 10 S CB -0.156 63.089 63.200 0.075 0.000 0.789 10 S HN 0.428 nan 8.310 nan 0.000 0.513 11 D N 2.391 122.831 120.400 0.067 0.000 2.178 11 D HA -0.054 4.520 4.640 -0.109 0.000 0.201 11 D C 1.864 178.211 176.300 0.078 0.000 0.980 11 D CA 1.075 55.123 54.000 0.080 0.000 0.842 11 D CB -0.037 40.797 40.800 0.058 0.000 0.948 11 D HN 0.459 nan 8.370 nan 0.000 0.472 12 A N 0.281 123.133 122.820 0.053 0.000 2.030 12 A HA -0.013 4.241 4.320 -0.109 0.000 0.215 12 A C 2.290 179.886 177.584 0.021 0.000 1.164 12 A CA 0.769 52.828 52.037 0.036 0.000 0.697 12 A CB -0.242 18.771 19.000 0.022 0.000 0.827 12 A HN 0.104 nan 8.150 nan 0.000 0.457 13 S N -0.106 115.606 115.700 0.021 0.000 2.392 13 S HA -0.155 4.249 4.470 -0.109 0.000 0.232 13 S C 1.961 176.491 174.600 -0.116 0.000 1.041 13 S CA 1.809 59.996 58.200 -0.020 0.000 1.026 13 S CB -0.519 62.698 63.200 0.029 0.000 0.845 13 S HN 0.739 nan 8.310 nan 0.000 0.465 14 G N 0.435 109.167 108.800 -0.113 0.000 2.433 14 G HA2 -0.059 3.836 3.960 -0.109 0.000 0.216 14 G HA3 -0.059 3.836 3.960 -0.109 0.000 0.216 14 G C 1.513 176.365 174.900 -0.081 0.000 1.186 14 G CA 0.914 45.892 45.100 -0.204 0.000 0.779 14 G HN 0.604 nan 8.290 nan 0.000 0.543 15 G N 0.991 109.811 108.800 0.034 0.000 2.513 15 G HA2 -0.264 3.630 3.960 -0.109 0.000 0.219 15 G HA3 -0.264 3.630 3.960 -0.109 0.000 0.219 15 G C 1.692 176.634 174.900 0.071 0.000 1.160 15 G CA 1.224 46.403 45.100 0.130 0.000 0.767 15 G HN 0.314 nan 8.290 nan 0.000 0.571 16 I N 0.556 121.133 120.570 0.012 0.000 2.202 16 I HA -0.031 4.074 4.170 -0.109 0.000 0.242 16 I C 2.566 178.657 176.117 -0.044 0.000 1.091 16 I CA 0.088 61.382 61.300 -0.009 0.000 1.368 16 I CB -0.639 37.348 38.000 -0.022 0.000 1.058 16 I HN 0.231 nan 8.210 nan 0.000 0.410 17 I N -0.543 119.968 120.570 -0.099 0.000 2.252 17 I HA -0.281 3.823 4.170 -0.109 0.000 0.245 17 I C 2.374 178.430 176.117 -0.102 0.000 1.102 17 I CA 1.126 62.347 61.300 -0.133 0.000 1.385 17 I CB -0.029 37.819 38.000 -0.255 0.000 1.064 17 I HN 0.182 nan 8.210 nan 0.000 0.414 18 L N 0.465 121.632 121.223 -0.094 0.000 1.976 18 L HA -0.207 4.068 4.340 -0.109 0.000 0.209 18 L C 2.264 179.112 176.870 -0.037 0.000 1.071 18 L CA 1.860 56.661 54.840 -0.064 0.000 0.746 18 L CB -0.769 41.258 42.059 -0.054 0.000 0.890 18 L HN 0.290 nan 8.230 nan 0.000 0.432 19 I N -0.152 120.392 120.570 -0.042 0.000 2.502 19 I HA -0.298 3.806 4.170 -0.109 0.000 0.258 19 I C 2.203 178.321 176.117 0.001 0.000 1.172 19 I CA 1.417 62.697 61.300 -0.032 0.000 1.430 19 I CB -0.485 37.508 38.000 -0.012 0.000 1.086 19 I HN 0.346 nan 8.210 nan 0.000 0.440 20 I N -0.228 120.336 120.570 -0.011 0.000 2.394 20 I HA -0.252 3.853 4.170 -0.109 0.000 0.251 20 I C 2.503 178.626 176.117 0.010 0.000 1.136 20 I CA 0.999 62.293 61.300 -0.010 0.000 1.425 20 I CB -0.584 37.396 38.000 -0.033 0.000 1.079 20 I HN 0.268 nan 8.210 nan 0.000 0.425 21 A N 1.057 123.887 122.820 0.016 0.000 1.835 21 A HA -0.176 4.079 4.320 -0.109 0.000 0.215 21 A C 2.614 180.264 177.584 0.109 0.000 1.199 21 A CA 1.845 53.922 52.037 0.067 0.000 0.615 21 A CB -1.082 17.950 19.000 0.052 0.000 0.838 21 A HN 0.383 nan 8.150 nan 0.000 0.444 22 A N -0.411 122.459 122.820 0.083 0.000 1.915 22 A HA -0.232 4.022 4.320 -0.109 0.000 0.220 22 A C 2.051 179.676 177.584 0.070 0.000 1.198 22 A CA 2.230 54.328 52.037 0.101 0.000 0.647 22 A CB -0.745 18.406 19.000 0.251 0.000 0.825 22 A HN 0.455 nan 8.150 nan 0.000 0.456 23 I N -0.634 119.970 120.570 0.055 0.000 2.090 23 I HA -0.186 3.918 4.170 -0.109 0.000 0.236 23 I C 2.334 178.471 176.117 0.034 0.000 1.064 23 I CA 0.895 62.213 61.300 0.030 0.000 1.324 23 I CB -0.518 37.492 38.000 0.018 0.000 1.044 23 I HN 0.255 nan 8.210 nan 0.000 0.399 24 L N 0.264 121.523 121.223 0.061 0.000 2.137 24 L HA -0.309 3.965 4.340 -0.109 0.000 0.213 24 L C 2.531 179.484 176.870 0.138 0.000 1.085 24 L CA 2.265 57.163 54.840 0.096 0.000 0.760 24 L CB -1.459 40.662 42.059 0.103 0.000 0.893 24 L HN 0.356 nan 8.230 nan 0.000 0.434 25 A N -0.397 122.497 122.820 0.123 0.000 1.835 25 A HA -0.239 4.015 4.320 -0.109 0.000 0.215 25 A C 2.216 179.672 177.584 -0.213 0.000 1.199 25 A CA 1.841 53.846 52.037 -0.053 0.000 0.615 25 A CB -0.404 18.560 19.000 -0.060 0.000 0.838 25 A HN 0.350 nan 8.150 nan 0.000 0.444 26 M N -0.320 119.207 119.600 -0.121 0.000 2.151 26 M HA -0.226 4.189 4.480 -0.109 0.000 0.256 26 M C 2.280 178.502 176.300 -0.130 0.000 1.072 26 M CA 1.805 57.033 55.300 -0.121 0.000 1.090 26 M CB -1.458 31.109 32.600 -0.055 0.000 1.294 26 M HN 0.434 nan 8.290 nan 0.000 0.415 27 I N 0.139 120.662 120.570 -0.079 0.000 2.074 27 I HA -0.385 3.719 4.170 -0.109 0.000 0.238 27 I C 2.828 178.889 176.117 -0.094 0.000 1.037 27 I CA 1.538 62.803 61.300 -0.057 0.000 1.301 27 I CB -0.478 37.511 38.000 -0.019 0.000 1.016 27 I HN 0.328 nan 8.210 nan 0.000 0.400 28 M N 0.276 119.798 119.600 -0.129 0.000 2.073 28 M HA -0.252 4.162 4.480 -0.109 0.000 0.258 28 M C 2.605 178.687 176.300 -0.364 0.000 1.070 28 M CA 2.350 57.532 55.300 -0.196 0.000 1.103 28 M CB -1.434 31.024 32.600 -0.236 0.000 1.321 28 M HN 0.407 nan 8.290 nan 0.000 0.405 29 A N 0.504 122.973 122.820 -0.586 0.000 1.883 29 A HA -0.202 4.052 4.320 -0.109 0.000 0.217 29 A C 1.768 179.298 177.584 -0.091 0.000 1.186 29 A CA 2.299 54.044 52.037 -0.486 0.000 0.624 29 A CB -0.939 17.798 19.000 -0.438 0.000 0.822 29 A HN 0.650 nan 8.150 nan 0.000 0.444 30 N N -0.866 117.786 118.700 -0.081 0.000 2.299 30 N HA 0.047 4.721 4.740 -0.109 0.000 0.187 30 N C 1.436 176.940 175.510 -0.011 0.000 1.099 30 N CA 0.698 53.735 53.050 -0.022 0.000 0.867 30 N CB 0.152 38.619 38.487 -0.033 0.000 0.974 30 N HN 0.408 nan 8.380 nan 0.000 0.477 31 S N 0.437 116.125 115.700 -0.021 0.000 2.407 31 S HA -0.176 4.228 4.470 -0.109 0.000 0.235 31 S C 1.938 176.549 174.600 0.018 0.000 1.036 31 S CA 1.963 60.161 58.200 -0.002 0.000 1.013 31 S CB -0.634 62.565 63.200 -0.002 0.000 0.820 31 S HN 0.562 nan 8.310 nan 0.000 0.476 32 G N 0.026 108.848 108.800 0.038 0.000 2.435 32 G HA2 -0.338 3.556 3.960 -0.109 0.000 0.245 32 G HA3 -0.338 3.556 3.960 -0.109 0.000 0.245 32 G C 1.231 176.164 174.900 0.055 0.000 1.073 32 G CA 0.784 45.910 45.100 0.045 0.000 0.638 32 G HN 1.422 nan 8.290 nan 0.000 0.521 33 A N -0.513 122.335 122.820 0.047 0.000 2.044 33 A HA 0.488 4.742 4.320 -0.109 0.000 0.213 33 A C 2.322 179.953 177.584 0.077 0.000 1.169 33 A CA 2.515 54.580 52.037 0.048 0.000 0.724 33 A CB -0.195 18.820 19.000 0.024 0.000 0.840 33 A HN 1.522 nan 8.150 nan 0.000 0.463 34 T N -5.245 109.366 114.554 0.095 0.000 2.964 34 T HA 0.047 4.332 4.350 -0.109 0.000 0.250 34 T C 1.816 176.651 174.700 0.226 0.000 0.982 34 T CA 1.091 63.290 62.100 0.165 0.000 0.959 34 T CB -0.391 68.551 68.868 0.124 0.000 1.141 34 T HN 0.225 nan 8.240 nan 0.000 0.494 35 S N 1.111 116.900 115.700 0.148 0.000 2.461 35 S HA -0.005 4.399 4.470 -0.109 0.000 0.246 35 S C 1.956 176.747 174.600 0.319 0.000 1.007 35 S CA 1.760 60.082 58.200 0.204 0.000 0.976 35 S CB -1.132 62.159 63.200 0.152 0.000 0.763 35 S HN 0.757 nan 8.310 nan 0.000 0.508 36 G N -0.316 108.639 108.800 0.258 0.000 2.473 36 G HA2 -0.106 3.789 3.960 -0.109 0.000 0.212 36 G HA3 -0.106 3.789 3.960 -0.109 0.000 0.212 36 G C 0.987 176.062 174.900 0.293 0.000 1.211 36 G CA 0.527 45.772 45.100 0.241 0.000 0.813 36 G HN 0.637 nan 8.290 nan 0.000 0.541 37 W N 0.677 122.062 121.300 0.141 0.000 2.318 37 W HA -0.159 4.433 4.660 -0.113 0.000 0.313 37 W C 2.210 178.842 176.519 0.188 0.000 1.221 37 W CA 1.834 59.263 57.345 0.141 0.000 1.266 37 W CB -0.563 28.960 29.460 0.106 0.000 1.150 37 W HN 0.252 nan 8.180 nan 0.000 0.496 38 Y N 0.525 120.983 120.300 0.264 0.000 1.974 38 Y HA -0.423 4.063 4.550 -0.108 0.000 0.255 38 Y C 2.741 178.558 175.900 -0.138 0.000 1.125 38 Y CA 2.889 60.997 58.100 0.013 0.000 1.085 38 Y CB -1.364 37.067 38.460 -0.049 0.000 0.957 38 Y HN 0.026 nan 8.280 nan 0.000 0.484 39 H N -0.450 118.740 119.070 0.200 0.000 2.426 39 H HA -0.205 4.286 4.556 -0.109 0.000 0.298 39 H C 2.089 177.347 175.328 -0.117 0.000 1.107 39 H CA 1.590 57.642 56.048 0.007 0.000 1.298 39 H CB -0.228 29.590 29.762 0.093 0.000 1.377 39 H HN 0.459 nan 8.280 nan 0.000 0.519 40 D N -0.008 120.411 120.400 0.032 0.000 2.077 40 D HA -0.187 4.388 4.640 -0.109 0.000 0.193 40 D C 2.107 178.303 176.300 -0.173 0.000 0.989 40 D CA 1.236 55.203 54.000 -0.054 0.000 0.831 40 D CB -0.334 40.450 40.800 -0.025 0.000 0.979 40 D HN 0.319 nan 8.370 nan 0.000 0.449 41 F N 1.125 120.785 119.950 -0.483 0.000 2.025 41 F HA -0.273 4.185 4.527 -0.116 0.000 0.297 41 F C 2.259 177.840 175.800 -0.364 0.000 1.132 41 F CA 1.221 58.906 58.000 -0.524 0.000 1.191 41 F CB -0.715 37.727 39.000 -0.930 0.000 0.963 41 F HN -0.020 nan 8.300 nan 0.000 0.481 42 L N 1.059 121.829 121.223 -0.756 0.000 2.012 42 L HA -0.278 3.996 4.340 -0.109 0.000 0.236 42 L C 1.370 177.902 176.870 -0.563 0.000 1.099 42 L CA 2.447 56.836 54.840 -0.751 0.000 0.821 42 L CB -1.385 40.358 42.059 -0.526 0.000 0.918 42 L HN 0.580 nan 8.230 nan 0.000 0.445 43 E N -1.922 118.076 120.200 -0.336 0.000 2.342 43 E HA 0.428 4.712 4.350 -0.109 0.000 0.257 43 E C -0.217 176.261 176.600 -0.203 0.000 1.150 43 E CA -0.020 56.248 56.400 -0.220 0.000 0.926 43 E CB 0.822 30.445 29.700 -0.127 0.000 1.074 43 E HN 0.137 nan 8.360 nan 0.000 0.449 44 T N 1.041 115.512 114.554 -0.138 0.000 3.657 44 T HA 0.049 4.333 4.350 -0.109 0.000 0.292 44 T C -2.720 171.936 174.700 -0.072 0.000 0.697 44 T CA -0.794 61.245 62.100 -0.101 0.000 0.965 44 T CB 0.005 68.803 68.868 -0.116 0.000 1.340 44 T HN 0.416 nan 8.240 nan 0.000 0.462 45 P HA 0.476 nan 4.420 nan 0.000 0.309 45 P C 0.062 177.348 177.300 -0.023 0.000 1.423 45 P CA 0.322 63.397 63.100 -0.042 0.000 0.814 45 P CB 0.340 32.017 31.700 -0.038 0.000 1.900 46 V N -2.509 117.395 119.914 -0.016 0.000 2.638 46 V HA -0.014 4.040 4.120 -0.109 0.000 0.394 46 V C -1.319 174.775 176.094 -0.000 0.000 1.130 46 V CA -0.354 61.944 62.300 -0.003 0.000 1.601 46 V CB -0.438 31.390 31.823 0.008 0.000 2.046 46 V HN 0.716 nan 8.190 nan 0.000 0.424 47 Q N 6.059 125.860 119.800 0.002 0.000 2.306 47 Q HA 0.974 5.248 4.340 -0.109 0.000 0.269 47 Q C -0.930 175.076 176.000 0.010 0.000 1.053 47 Q CA -0.376 55.428 55.803 0.002 0.000 0.879 47 Q CB 2.577 31.314 28.738 -0.003 0.000 1.344 47 Q HN 1.118 nan 8.270 nan 0.000 0.464 48 L N 0.217 121.445 121.223 0.010 0.000 2.656 48 L HA 0.687 4.961 4.340 -0.109 0.000 0.252 48 L C -1.944 174.932 176.870 0.010 0.000 1.129 48 L CA -0.860 53.989 54.840 0.014 0.000 0.962 48 L CB 2.334 44.408 42.059 0.025 0.000 1.565 48 L HN 0.905 nan 8.230 nan 0.000 0.389 49 R N 1.167 121.674 120.500 0.011 0.000 4.200 49 R HA 0.263 4.537 4.340 -0.109 0.000 0.288 49 R C -2.472 173.833 176.300 0.009 0.000 1.035 49 R CA -0.441 55.664 56.100 0.008 0.000 1.305 49 R CB 1.220 31.523 30.300 0.005 0.000 1.269 49 R HN 0.416 nan 8.270 nan 0.000 0.508 50 V N 6.376 126.296 119.914 0.010 0.000 2.218 50 V HA 0.583 4.638 4.120 -0.109 0.000 0.261 50 V C 0.763 176.861 176.094 0.007 0.000 1.142 50 V CA 1.477 63.783 62.300 0.010 0.000 0.965 50 V CB 0.076 31.907 31.823 0.013 0.000 1.190 50 V HN 1.092 nan 8.190 nan 0.000 0.478 51 G N 4.903 113.707 108.800 0.006 0.000 4.045 51 G HA2 -0.244 3.651 3.960 -0.109 0.000 0.261 51 G HA3 -0.244 3.651 3.960 -0.109 0.000 0.261 51 G C 0.679 175.580 174.900 0.002 0.000 1.772 51 G CA 0.302 45.405 45.100 0.004 0.000 1.264 51 G HN 1.093 nan 8.290 nan 0.000 0.609 52 S N 1.073 116.774 115.700 0.001 0.000 2.819 52 S HA 0.503 4.907 4.470 -0.109 0.000 0.249 52 S C 0.205 174.804 174.600 -0.001 0.000 1.030 52 S CA 0.375 58.575 58.200 -0.000 0.000 1.052 52 S CB 0.229 63.428 63.200 -0.001 0.000 1.017 52 S HN 1.121 nan 8.310 nan 0.000 0.576 53 L N 0.056 121.278 121.223 -0.001 0.000 2.362 53 L HA 0.808 5.082 4.340 -0.109 0.000 0.275 53 L C -0.816 176.053 176.870 -0.001 0.000 0.998 53 L CA -0.824 54.014 54.840 -0.002 0.000 0.820 53 L CB 1.475 43.532 42.059 -0.002 0.000 1.270 53 L HN -0.064 nan 8.230 nan 0.000 0.415 54 E N 4.117 124.315 120.200 -0.004 0.000 2.320 54 E HA 0.898 5.183 4.350 -0.109 0.000 0.264 54 E C -0.893 175.702 176.600 -0.007 0.000 0.923 54 E CA -0.918 55.480 56.400 -0.003 0.000 0.796 54 E CB 3.048 32.745 29.700 -0.004 0.000 1.262 54 E HN 0.671 nan 8.360 nan 0.000 0.428 55 I N -0.562 120.004 120.570 -0.007 0.000 2.959 55 I HA 0.328 4.432 4.170 -0.109 0.000 0.309 55 I C -1.551 174.559 176.117 -0.011 0.000 1.604 55 I CA -1.151 60.141 61.300 -0.013 0.000 0.932 55 I CB 1.742 39.732 38.000 -0.016 0.000 1.334 55 I HN 0.423 nan 8.210 nan 0.000 0.590 56 N N 0.719 119.406 118.700 -0.021 0.000 2.732 56 N HA 0.774 5.449 4.740 -0.109 0.000 0.259 56 N C -1.718 173.770 175.510 -0.037 0.000 1.402 56 N CA -1.103 51.934 53.050 -0.021 0.000 0.829 56 N CB 2.025 40.498 38.487 -0.023 0.000 1.495 56 N HN 0.520 nan 8.380 nan 0.000 0.511 57 K N -0.205 120.174 120.400 -0.035 0.000 2.770 57 K HA 0.441 4.696 4.320 -0.109 0.000 0.289 57 K C -1.269 175.300 176.600 -0.052 0.000 1.051 57 K CA -0.771 55.478 56.287 -0.063 0.000 0.814 57 K CB 1.133 33.588 32.500 -0.076 0.000 1.512 57 K HN 0.590 nan 8.250 nan 0.000 0.368 58 N N -0.274 118.377 118.700 -0.081 0.000 3.283 58 N HA 0.485 5.159 4.740 -0.109 0.000 0.338 58 N C -0.622 174.852 175.510 -0.061 0.000 1.517 58 N CA -0.727 52.278 53.050 -0.075 0.000 0.733 58 N CB 0.815 39.244 38.487 -0.096 0.000 1.797 58 N HN 0.256 nan 8.380 nan 0.000 0.637 59 M N 0.265 119.802 119.600 -0.104 0.000 2.686 59 M HA 0.401 4.815 4.480 -0.109 0.000 0.262 59 M C 1.214 177.439 176.300 -0.125 0.000 1.139 59 M CA -0.278 54.956 55.300 -0.111 0.000 0.928 59 M CB 0.706 33.100 32.600 -0.343 0.000 1.482 59 M HN 0.705 nan 8.290 nan 0.000 0.545 60 L N -0.847 120.297 121.223 -0.132 0.000 4.252 60 L HA -0.320 3.954 4.340 -0.109 0.000 0.370 60 L C 1.221 178.105 176.870 0.023 0.000 0.743 60 L CA 0.959 55.754 54.840 -0.075 0.000 2.767 60 L CB -1.011 40.968 42.059 -0.133 0.000 0.809 60 L HN 0.622 nan 8.230 nan 0.000 0.696 61 L N -0.950 120.248 121.223 -0.043 0.000 2.349 61 L HA -0.225 4.050 4.340 -0.109 0.000 0.220 61 L C 1.861 178.700 176.870 -0.052 0.000 1.130 61 L CA 2.576 57.358 54.840 -0.097 0.000 0.791 61 L CB -0.962 40.952 42.059 -0.243 0.000 0.918 61 L HN 0.545 nan 8.230 nan 0.000 0.444 62 W N -0.285 121.038 121.300 0.037 0.000 2.587 62 W HA -0.021 4.582 4.660 -0.096 0.000 0.307 62 W C 2.455 179.072 176.519 0.164 0.000 1.138 62 W CA 0.151 57.563 57.345 0.111 0.000 1.450 62 W CB -0.352 29.162 29.460 0.090 0.000 1.149 62 W HN -0.128 nan 8.180 nan 0.000 0.512 63 I N 1.056 121.865 120.570 0.398 0.000 2.147 63 I HA -0.473 3.631 4.170 -0.109 0.000 0.245 63 I C 1.698 177.992 176.117 0.296 0.000 1.059 63 I CA 1.957 63.434 61.300 0.294 0.000 1.320 63 I CB -0.840 37.295 38.000 0.225 0.000 1.021 63 I HN 0.224 nan 8.210 nan 0.000 0.415 64 N N 0.126 119.002 118.700 0.293 0.000 2.250 64 N HA -0.144 4.530 4.740 -0.109 0.000 0.181 64 N C 1.268 176.945 175.510 0.278 0.000 1.017 64 N CA 0.906 54.145 53.050 0.315 0.000 0.866 64 N CB -0.024 38.691 38.487 0.380 0.000 0.985 64 N HN 0.334 nan 8.380 nan 0.000 0.429 65 D N 1.077 121.667 120.400 0.317 0.000 2.178 65 D HA -0.062 4.512 4.640 -0.109 0.000 0.202 65 D C 1.829 178.483 176.300 0.590 0.000 0.974 65 D CA 0.555 54.794 54.000 0.399 0.000 0.841 65 D CB -0.147 40.822 40.800 0.283 0.000 0.953 65 D HN 0.245 nan 8.370 nan 0.000 0.478 66 A N 0.569 123.679 122.820 0.483 0.000 1.843 66 A HA -0.036 4.218 4.320 -0.109 0.000 0.213 66 A C 2.348 179.991 177.584 0.099 0.000 1.202 66 A CA 0.628 52.801 52.037 0.227 0.000 0.607 66 A CB -0.724 18.387 19.000 0.185 0.000 0.847 66 A HN 0.138 nan 8.150 nan 0.000 0.445 67 L N -0.992 120.306 121.223 0.125 0.000 1.976 67 L HA -0.201 4.074 4.340 -0.109 0.000 0.209 67 L C 2.755 179.606 176.870 -0.032 0.000 1.071 67 L CA 1.314 56.187 54.840 0.055 0.000 0.746 67 L CB -0.612 41.512 42.059 0.108 0.000 0.890 67 L HN 0.308 nan 8.230 nan 0.000 0.432 68 M N -0.382 119.121 119.600 -0.162 0.000 2.358 68 M HA -0.130 4.284 4.480 -0.109 0.000 0.264 68 M C 2.393 178.762 176.300 0.116 0.000 1.064 68 M CA 1.501 56.663 55.300 -0.231 0.000 1.093 68 M CB -1.355 30.785 32.600 -0.766 0.000 1.401 68 M HN 0.318 nan 8.290 nan 0.000 0.440 69 A N -0.130 122.767 122.820 0.130 0.000 1.855 69 A HA -0.082 4.172 4.320 -0.109 0.000 0.215 69 A C 2.423 180.056 177.584 0.082 0.000 1.191 69 A CA 1.703 53.837 52.037 0.162 0.000 0.613 69 A CB -0.944 18.151 19.000 0.158 0.000 0.829 69 A HN 0.255 nan 8.150 nan 0.000 0.442 70 V N -0.945 118.975 119.914 0.010 0.000 2.255 70 V HA -0.271 3.783 4.120 -0.109 0.000 0.247 70 V C 2.313 178.408 176.094 0.001 0.000 1.051 70 V CA 2.338 64.625 62.300 -0.022 0.000 1.018 70 V CB -1.008 30.796 31.823 -0.032 0.000 0.641 70 V HN 0.638 nan 8.190 nan 0.000 0.445 71 F N 0.398 120.276 119.950 -0.120 0.000 2.091 71 F HA -0.269 4.189 4.527 -0.115 0.000 0.299 71 F C 1.966 177.609 175.800 -0.260 0.000 1.103 71 F CA 1.985 59.857 58.000 -0.213 0.000 1.228 71 F CB -0.488 38.317 39.000 -0.325 0.000 0.984 71 F HN 0.149 nan 8.300 nan 0.000 0.477 72 F N -0.338 119.561 119.950 -0.086 0.000 2.604 72 F HA -0.058 4.400 4.527 -0.114 0.000 0.298 72 F C 1.901 177.606 175.800 -0.158 0.000 1.131 72 F CA 0.520 58.420 58.000 -0.167 0.000 1.457 72 F CB -0.386 38.608 39.000 -0.010 0.000 1.095 72 F HN 0.129 nan 8.300 nan 0.000 0.574 73 L N 0.131 121.342 121.223 -0.020 0.000 2.005 73 L HA -0.138 4.136 4.340 -0.109 0.000 0.207 73 L C 2.152 178.974 176.870 -0.081 0.000 1.072 73 L CA 1.700 56.532 54.840 -0.013 0.000 0.744 73 L CB -1.146 40.897 42.059 -0.028 0.000 0.895 73 L HN 0.229 nan 8.230 nan 0.000 0.433 74 L N -1.082 120.021 121.223 -0.201 0.000 2.042 74 L HA -0.200 4.075 4.340 -0.109 0.000 0.210 74 L C 2.330 179.029 176.870 -0.285 0.000 1.076 74 L CA 1.797 56.491 54.840 -0.244 0.000 0.749 74 L CB -0.302 41.554 42.059 -0.339 0.000 0.893 74 L HN 0.194 nan 8.230 nan 0.000 0.432 75 V N 0.398 120.031 119.914 -0.469 0.000 2.332 75 V HA -0.258 3.796 4.120 -0.109 0.000 0.248 75 V C 2.691 178.745 176.094 -0.067 0.000 1.055 75 V CA 1.893 63.962 62.300 -0.386 0.000 1.038 75 V CB -1.636 29.836 31.823 -0.585 0.000 0.651 75 V HN 0.689 nan 8.190 nan 0.000 0.450 76 G N -0.128 108.708 108.800 0.060 0.000 2.459 76 G HA2 -0.240 3.654 3.960 -0.109 0.000 0.217 76 G HA3 -0.240 3.654 3.960 -0.109 0.000 0.217 76 G C 1.578 176.589 174.900 0.185 0.000 1.183 76 G CA 1.194 46.482 45.100 0.313 0.000 0.776 76 G HN 0.445 nan 8.290 nan 0.000 0.552 77 L N 0.145 121.403 121.223 0.059 0.000 1.971 77 L HA -0.168 4.106 4.340 -0.109 0.000 0.215 77 L C 2.845 179.687 176.870 -0.046 0.000 1.072 77 L CA 1.961 56.797 54.840 -0.007 0.000 0.758 77 L CB -0.511 41.533 42.059 -0.026 0.000 0.889 77 L HN 0.319 nan 8.230 nan 0.000 0.433 78 E N 0.031 120.200 120.200 -0.052 0.000 2.058 78 E HA -0.229 4.055 4.350 -0.109 0.000 0.194 78 E C 2.080 178.651 176.600 -0.048 0.000 0.997 78 E CA 1.657 58.027 56.400 -0.050 0.000 0.801 78 E CB -0.460 29.198 29.700 -0.069 0.000 0.746 78 E HN 0.190 nan 8.360 nan 0.000 0.450 79 V N 0.507 120.405 119.914 -0.027 0.000 2.490 79 V HA -0.246 3.808 4.120 -0.109 0.000 0.250 79 V C 2.352 178.372 176.094 -0.122 0.000 1.061 79 V CA 2.381 64.673 62.300 -0.014 0.000 1.064 79 V CB -0.417 31.474 31.823 0.114 0.000 0.670 79 V HN 0.353 nan 8.190 nan 0.000 0.461 80 K N -0.278 119.973 120.400 -0.249 0.000 2.001 80 K HA -0.192 4.062 4.320 -0.109 0.000 0.208 80 K C 2.449 178.943 176.600 -0.177 0.000 1.048 80 K CA 1.447 57.516 56.287 -0.365 0.000 0.932 80 K CB -0.359 31.886 32.500 -0.425 0.000 0.715 80 K HN 0.365 nan 8.250 nan 0.000 0.437 81 R N 1.130 121.561 120.500 -0.114 0.000 2.132 81 R HA -0.208 4.066 4.340 -0.109 0.000 0.233 81 R C 1.978 178.252 176.300 -0.044 0.000 1.125 81 R CA 2.413 58.475 56.100 -0.062 0.000 0.914 81 R CB -0.364 29.916 30.300 -0.034 0.000 0.845 81 R HN 0.362 nan 8.270 nan 0.000 0.431 82 E N 0.373 120.554 120.200 -0.032 0.000 2.219 82 E HA -0.228 4.057 4.350 -0.109 0.000 0.198 82 E C 2.088 178.683 176.600 -0.010 0.000 0.998 82 E CA 1.133 57.528 56.400 -0.009 0.000 0.818 82 E CB -0.119 29.581 29.700 0.001 0.000 0.741 82 E HN 0.415 nan 8.360 nan 0.000 0.477 83 L N -0.334 120.867 121.223 -0.036 0.000 2.068 83 L HA -0.085 4.189 4.340 -0.109 0.000 0.204 83 L C 2.138 178.989 176.870 -0.031 0.000 1.076 83 L CA 0.740 55.561 54.840 -0.030 0.000 0.753 83 L CB 0.099 42.122 42.059 -0.060 0.000 0.910 83 L HN 0.198 nan 8.230 nan 0.000 0.439 84 M N -1.351 118.217 119.600 -0.054 0.000 2.476 84 M HA -0.025 4.389 4.480 -0.109 0.000 0.262 84 M C 1.440 177.725 176.300 -0.025 0.000 1.111 84 M CA 1.210 56.485 55.300 -0.043 0.000 1.127 84 M CB 0.171 32.733 32.600 -0.063 0.000 1.376 84 M HN 0.217 nan 8.290 nan 0.000 0.465 85 Q N -1.987 117.801 119.800 -0.020 0.000 2.282 85 Q HA 0.373 4.647 4.340 -0.109 0.000 0.193 85 Q C 1.306 177.310 176.000 0.006 0.000 0.742 85 Q CA 0.156 55.954 55.803 -0.007 0.000 0.560 85 Q CB -0.743 27.990 28.738 -0.009 0.000 2.766 85 Q HN 0.321 nan 8.270 nan 0.000 0.318 86 G N 1.174 109.980 108.800 0.010 0.000 2.190 86 G HA2 -0.190 3.704 3.960 -0.109 0.000 0.295 86 G HA3 -0.190 3.704 3.960 -0.109 0.000 0.295 86 G C 0.719 175.640 174.900 0.035 0.000 1.507 86 G CA 0.667 45.781 45.100 0.024 0.000 1.034 86 G HN 0.415 nan 8.290 nan 0.000 0.483 87 S N -0.783 114.946 115.700 0.047 0.000 2.485 87 S HA -0.187 4.217 4.470 -0.109 0.000 0.279 87 S C 1.242 175.886 174.600 0.074 0.000 0.984 87 S CA 1.565 59.807 58.200 0.069 0.000 0.968 87 S CB -0.406 62.838 63.200 0.072 0.000 0.722 87 S HN 0.610 nan 8.310 nan 0.000 0.517 88 L N -2.542 118.714 121.223 0.055 0.000 4.368 88 L HA 0.348 4.623 4.340 -0.109 0.000 0.430 88 L C 1.499 178.396 176.870 0.044 0.000 1.098 88 L CA 0.596 55.471 54.840 0.058 0.000 1.557 88 L CB -0.618 41.472 42.059 0.051 0.000 1.638 88 L HN 0.143 nan 8.230 nan 0.000 0.622 89 A N 0.360 123.199 122.820 0.033 0.000 1.883 89 A HA -0.066 4.188 4.320 -0.109 0.000 0.217 89 A C 1.240 178.843 177.584 0.032 0.000 1.186 89 A CA 1.568 53.619 52.037 0.023 0.000 0.624 89 A CB -0.612 18.396 19.000 0.015 0.000 0.822 89 A HN 0.596 nan 8.150 nan 0.000 0.444 90 S N -0.683 115.042 115.700 0.041 0.000 2.537 90 S HA 0.467 4.872 4.470 -0.109 0.000 0.275 90 S C 0.217 174.852 174.600 0.058 0.000 1.272 90 S CA -0.648 57.580 58.200 0.045 0.000 1.050 90 S CB 1.028 64.255 63.200 0.045 0.000 0.961 90 S HN 0.132 nan 8.310 nan 0.000 0.496 91 L N 1.695 122.952 121.223 0.057 0.000 2.784 91 L HA 0.133 4.407 4.340 -0.109 0.000 0.247 91 L C 2.347 179.266 176.870 0.082 0.000 1.162 91 L CA 1.029 55.909 54.840 0.066 0.000 0.881 91 L CB -1.205 40.890 42.059 0.059 0.000 1.032 91 L HN 0.847 nan 8.230 nan 0.000 0.446 92 R N -0.866 119.684 120.500 0.082 0.000 2.191 92 R HA 0.053 4.327 4.340 -0.109 0.000 0.196 92 R C 1.758 178.124 176.300 0.111 0.000 0.991 92 R CA 0.297 56.454 56.100 0.095 0.000 1.075 92 R CB 0.133 30.476 30.300 0.072 0.000 1.040 92 R HN 0.353 nan 8.270 nan 0.000 0.526 93 Q N 0.032 119.893 119.800 0.101 0.000 2.331 93 Q HA 0.127 4.401 4.340 -0.109 0.000 0.203 93 Q C 1.735 177.824 176.000 0.148 0.000 0.944 93 Q CA 0.939 56.814 55.803 0.120 0.000 0.892 93 Q CB 0.494 29.289 28.738 0.095 0.000 0.983 93 Q HN 0.368 nan 8.270 nan 0.000 0.482 94 A N 1.428 124.323 122.820 0.125 0.000 1.831 94 A HA 0.071 4.326 4.320 -0.109 0.000 0.213 94 A C 2.336 180.007 177.584 0.146 0.000 1.223 94 A CA 1.120 53.230 52.037 0.122 0.000 0.604 94 A CB -1.156 17.897 19.000 0.088 0.000 0.878 94 A HN 0.315 nan 8.150 nan 0.000 0.450 95 A N -0.840 122.051 122.820 0.119 0.000 1.962 95 A HA -0.365 3.889 4.320 -0.109 0.000 0.239 95 A C 2.080 179.751 177.584 0.146 0.000 1.810 95 A CA 2.433 54.520 52.037 0.083 0.000 0.738 95 A CB -1.329 17.710 19.000 0.065 0.000 0.839 95 A HN 0.835 nan 8.150 nan 0.000 0.533 96 F N 0.503 120.483 119.950 0.049 0.000 2.025 96 F HA -0.047 4.415 4.527 -0.109 0.000 0.291 96 F C -0.335 175.590 175.800 0.207 0.000 1.150 96 F CA 1.348 59.406 58.000 0.097 0.000 1.166 96 F CB -0.641 38.415 39.000 0.092 0.000 0.995 96 F HN 0.163 nan 8.300 nan 0.000 0.474 97 P HA -0.217 nan 4.420 nan 0.000 0.216 97 P C 1.810 179.124 177.300 0.023 0.000 1.154 97 P CA 2.004 65.144 63.100 0.067 0.000 0.865 97 P CB -0.101 31.667 31.700 0.113 0.000 0.789 98 V N -0.169 119.787 119.914 0.068 0.000 2.233 98 V HA -0.237 3.817 4.120 -0.109 0.000 0.247 98 V C 2.343 178.478 176.094 0.067 0.000 1.050 98 V CA 1.725 64.062 62.300 0.062 0.000 1.010 98 V CB -1.201 30.661 31.823 0.066 0.000 0.637 98 V HN 0.050 nan 8.190 nan 0.000 0.444 99 I N 0.518 121.136 120.570 0.080 0.000 2.423 99 I HA -0.224 3.881 4.170 -0.109 0.000 0.254 99 I C 2.558 178.752 176.117 0.127 0.000 1.151 99 I CA 1.869 63.225 61.300 0.094 0.000 1.421 99 I CB -1.557 36.495 38.000 0.086 0.000 1.079 99 I HN 0.344 nan 8.210 nan 0.000 0.431 100 A N 0.440 123.318 122.820 0.096 0.000 1.929 100 A HA 0.082 4.337 4.320 -0.109 0.000 0.216 100 A C 2.478 180.205 177.584 0.238 0.000 1.176 100 A CA 1.540 53.667 52.037 0.150 0.000 0.628 100 A CB -0.366 18.591 19.000 -0.072 0.000 0.816 100 A HN 0.394 nan 8.150 nan 0.000 0.444 101 A N -0.663 122.231 122.820 0.124 0.000 1.956 101 A HA 0.230 4.484 4.320 -0.109 0.000 0.212 101 A C 1.949 179.581 177.584 0.080 0.000 1.188 101 A CA 0.729 52.840 52.037 0.124 0.000 0.675 101 A CB -0.466 18.573 19.000 0.064 0.000 0.845 101 A HN 0.531 nan 8.150 nan 0.000 0.455 102 I N -0.107 120.506 120.570 0.072 0.000 2.657 102 I HA -0.172 3.932 4.170 -0.109 0.000 0.261 102 I C 1.836 177.982 176.117 0.048 0.000 1.212 102 I CA 1.319 62.657 61.300 0.063 0.000 1.453 102 I CB -0.022 38.017 38.000 0.065 0.000 1.092 102 I HN 0.307 nan 8.210 nan 0.000 0.452 103 G N -0.403 108.421 108.800 0.039 0.000 2.486 103 G HA2 -0.054 3.840 3.960 -0.109 0.000 0.210 103 G HA3 -0.054 3.840 3.960 -0.109 0.000 0.210 103 G C 1.566 176.403 174.900 -0.105 0.000 1.168 103 G CA 0.385 45.478 45.100 -0.012 0.000 0.820 103 G HN 0.445 nan 8.290 nan 0.000 0.544 104 G N 0.242 108.970 108.800 -0.119 0.000 2.591 104 G HA2 -0.161 3.733 3.960 -0.109 0.000 0.218 104 G HA3 -0.161 3.733 3.960 -0.109 0.000 0.218 104 G C 1.211 176.084 174.900 -0.045 0.000 1.113 104 G CA 1.064 46.069 45.100 -0.158 0.000 0.740 104 G HN 0.448 nan 8.290 nan 0.000 0.569 105 M N -0.603 118.993 119.600 -0.007 0.000 2.687 105 M HA 0.485 4.899 4.480 -0.109 0.000 0.413 105 M C 0.716 177.041 176.300 0.043 0.000 1.216 105 M CA -0.050 55.272 55.300 0.037 0.000 0.871 105 M CB 0.538 33.179 32.600 0.069 0.000 1.481 105 M HN 0.180 nan 8.290 nan 0.000 0.521 106 I N -1.593 118.979 120.570 0.004 0.000 4.774 106 I HA 0.089 4.193 4.170 -0.109 0.000 0.330 106 I C 0.733 176.833 176.117 -0.028 0.000 1.287 106 I CA 0.230 61.534 61.300 0.006 0.000 1.311 106 I CB 0.822 38.828 38.000 0.010 0.000 1.315 106 I HN 0.059 nan 8.210 nan 0.000 0.459 107 V N 2.783 122.657 119.914 -0.066 0.000 2.379 107 V HA 0.041 4.095 4.120 -0.109 0.000 0.243 107 V C -0.655 175.409 176.094 -0.049 0.000 1.035 107 V CA 1.718 63.960 62.300 -0.097 0.000 1.035 107 V CB -1.519 30.206 31.823 -0.164 0.000 0.673 107 V HN 0.254 nan 8.190 nan 0.000 0.457 108 P HA -0.189 nan 4.420 nan 0.000 0.215 108 P C 1.668 179.016 177.300 0.081 0.000 1.157 108 P CA 2.211 65.316 63.100 0.008 0.000 0.874 108 P CB -0.130 31.570 31.700 -0.000 0.000 0.790 109 A N -0.427 122.445 122.820 0.088 0.000 1.828 109 A HA -0.163 4.091 4.320 -0.109 0.000 0.215 109 A C 1.845 179.489 177.584 0.101 0.000 1.203 109 A CA 1.445 53.565 52.037 0.138 0.000 0.614 109 A CB -1.789 17.275 19.000 0.106 0.000 0.844 109 A HN 0.140 nan 8.150 nan 0.000 0.445 110 L N -0.344 120.893 121.223 0.024 0.000 2.885 110 L HA 0.056 4.331 4.340 -0.109 0.000 0.258 110 L C 1.456 178.326 176.870 0.001 0.000 1.146 110 L CA 0.873 55.703 54.840 -0.017 0.000 0.922 110 L CB -0.440 41.584 42.059 -0.058 0.000 1.138 110 L HN 0.594 nan 8.230 nan 0.000 0.431 111 L N -3.180 118.090 121.223 0.079 0.000 2.641 111 L HA 0.063 4.337 4.340 -0.109 0.000 0.207 111 L C 1.934 178.978 176.870 0.289 0.000 1.049 111 L CA 0.065 54.978 54.840 0.122 0.000 0.866 111 L CB -0.268 41.851 42.059 0.101 0.000 1.264 111 L HN 0.103 nan 8.230 nan 0.000 0.483 112 Y N 0.603 120.975 120.300 0.121 0.000 2.243 112 Y HA -0.104 4.381 4.550 -0.110 0.000 0.293 112 Y C 2.153 178.141 175.900 0.147 0.000 1.124 112 Y CA 1.862 60.038 58.100 0.126 0.000 1.159 112 Y CB -0.184 38.305 38.460 0.048 0.000 1.008 112 Y HN 0.259 nan 8.280 nan 0.000 0.527 113 L N 1.041 122.331 121.223 0.112 0.000 1.994 113 L HA -0.068 4.206 4.340 -0.109 0.000 0.208 113 L C 2.287 179.170 176.870 0.023 0.000 1.071 113 L CA 2.407 57.230 54.840 -0.029 0.000 0.745 113 L CB -1.309 40.731 42.059 -0.031 0.000 0.892 113 L HN 0.224 nan 8.230 nan 0.000 0.431 114 A N -2.000 120.838 122.820 0.029 0.000 2.239 114 A HA -0.123 4.131 4.320 -0.109 0.000 0.209 114 A C 1.908 179.539 177.584 0.080 0.000 1.171 114 A CA 0.917 52.929 52.037 -0.042 0.000 0.768 114 A CB -0.967 17.960 19.000 -0.121 0.000 0.790 114 A HN 0.543 nan 8.150 nan 0.000 0.478 115 F N 0.276 120.235 119.950 0.014 0.000 2.619 115 F HA 0.231 4.693 4.527 -0.109 0.000 0.293 115 F C 0.554 176.389 175.800 0.057 0.000 1.119 115 F CA 0.213 58.246 58.000 0.055 0.000 1.445 115 F CB 0.068 39.128 39.000 0.100 0.000 1.119 115 F HN 0.250 nan 8.300 nan 0.000 0.573 116 N N -0.176 118.676 118.700 0.254 0.000 2.646 116 N HA 0.019 4.693 4.740 -0.109 0.000 0.303 116 N C -0.737 174.837 175.510 0.107 0.000 1.921 116 N CA -0.178 52.931 53.050 0.098 0.000 0.872 116 N CB 0.149 38.530 38.487 -0.177 0.000 1.327 116 N HN 0.135 nan 8.380 nan 0.000 0.492 117 Y N -0.783 119.494 120.300 -0.039 0.000 2.550 117 Y HA 0.515 4.999 4.550 -0.110 0.000 0.351 117 Y C 0.962 176.838 175.900 -0.039 0.000 1.160 117 Y CA -1.423 56.646 58.100 -0.052 0.000 1.337 117 Y CB -1.025 37.403 38.460 -0.052 0.000 1.196 117 Y HN 0.119 nan 8.280 nan 0.000 0.498 118 A N 0.268 122.990 122.820 -0.163 0.000 3.325 118 A HA 0.152 4.406 4.320 -0.109 0.000 0.187 118 A C 1.233 178.759 177.584 -0.097 0.000 1.800 118 A CA 1.366 53.288 52.037 -0.193 0.000 0.766 118 A CB -0.547 18.363 19.000 -0.150 0.000 1.206 118 A HN 0.420 nan 8.150 nan 0.000 0.449 119 D N -2.114 118.252 120.400 -0.056 0.000 3.041 119 D HA 0.183 4.757 4.640 -0.109 0.000 0.201 119 D C -1.968 174.346 176.300 0.023 0.000 1.432 119 D CA 0.203 54.190 54.000 -0.022 0.000 1.469 119 D CB -0.726 40.055 40.800 -0.031 0.000 1.051 119 D HN 0.069 nan 8.370 nan 0.000 0.203 120 P HA 0.187 nan 4.420 nan 0.000 0.258 120 P C 0.426 177.828 177.300 0.170 0.000 1.559 120 P CA 0.478 63.634 63.100 0.093 0.000 0.855 120 P CB -0.183 31.556 31.700 0.066 0.000 1.594 121 I N -6.436 114.212 120.570 0.131 0.000 4.730 121 I HA 0.099 4.203 4.170 -0.109 0.000 0.332 121 I C 1.197 177.379 176.117 0.107 0.000 1.299 121 I CA 0.275 61.675 61.300 0.167 0.000 1.294 121 I CB -1.170 36.858 38.000 0.046 0.000 1.317 121 I HN -0.271 nan 8.210 nan 0.000 0.457 122 T N 2.157 116.757 114.554 0.078 0.000 2.737 122 T HA -0.112 4.172 4.350 -0.109 0.000 0.269 122 T C 1.957 176.769 174.700 0.187 0.000 1.040 122 T CA 1.737 63.880 62.100 0.072 0.000 1.142 122 T CB -0.143 68.760 68.868 0.057 0.000 0.861 122 T HN 0.248 nan 8.240 nan 0.000 0.456 123 R N 1.172 121.817 120.500 0.242 0.000 2.153 123 R HA 0.034 4.309 4.340 -0.109 0.000 0.218 123 R C 2.456 178.923 176.300 0.278 0.000 1.072 123 R CA 0.733 57.049 56.100 0.360 0.000 0.990 123 R CB -0.558 29.900 30.300 0.264 0.000 0.889 123 R HN 0.651 nan 8.270 nan 0.000 0.452 124 E N 0.759 121.075 120.200 0.193 0.000 2.015 124 E HA -0.139 4.145 4.350 -0.109 0.000 0.191 124 E C 1.869 178.661 176.600 0.320 0.000 0.991 124 E CA 1.684 58.179 56.400 0.160 0.000 0.802 124 E CB -0.695 29.299 29.700 0.489 0.000 0.759 124 E HN 0.183 nan 8.360 nan 0.000 0.447 125 G N 1.431 110.389 108.800 0.263 0.000 2.586 125 G HA2 -0.335 3.560 3.960 -0.109 0.000 0.218 125 G HA3 -0.335 3.560 3.960 -0.109 0.000 0.218 125 G C 1.262 176.425 174.900 0.438 0.000 1.216 125 G CA 1.141 46.462 45.100 0.367 0.000 0.786 125 G HN 0.491 nan 8.290 nan 0.000 0.583 126 W N 1.662 123.048 121.300 0.144 0.000 2.223 126 W HA -0.259 4.337 4.660 -0.107 0.000 0.293 126 W C 1.938 178.503 176.519 0.077 0.000 1.233 126 W CA 2.426 59.842 57.345 0.119 0.000 1.245 126 W CB -0.349 29.208 29.460 0.162 0.000 1.125 126 W HN 0.424 nan 8.180 nan 0.000 0.552 127 A N -2.585 120.432 122.820 0.328 0.000 1.721 127 A HA 0.157 4.412 4.320 -0.109 0.000 0.162 127 A C 1.642 179.295 177.584 0.115 0.000 1.771 127 A CA 0.363 52.493 52.037 0.155 0.000 1.560 127 A CB -0.745 18.247 19.000 -0.013 0.000 1.297 127 A HN -0.035 nan 8.150 nan 0.000 0.965 128 I N 0.389 120.996 120.570 0.063 0.000 4.129 128 I HA -0.356 3.748 4.170 -0.109 0.000 0.128 128 I C -1.143 174.982 176.117 0.013 0.000 0.663 128 I CA 2.621 63.943 61.300 0.037 0.000 0.914 128 I CB -1.733 36.308 38.000 0.068 0.000 0.774 128 I HN 0.285 nan 8.210 nan 0.000 0.237 129 P HA 0.093 nan 4.420 nan 0.000 0.259 129 P C 0.240 177.551 177.300 0.018 0.000 1.480 129 P CA 0.937 64.002 63.100 -0.058 0.000 0.842 129 P CB 0.214 31.803 31.700 -0.186 0.000 1.513 130 A N -0.179 122.674 122.820 0.054 0.000 1.944 130 A HA 0.481 4.735 4.320 -0.109 0.000 0.207 130 A C 1.285 178.923 177.584 0.089 0.000 1.265 130 A CA 0.422 52.503 52.037 0.073 0.000 0.712 130 A CB -0.879 18.172 19.000 0.085 0.000 0.915 130 A HN 0.252 nan 8.150 nan 0.000 0.470 131 A N 0.807 123.685 122.820 0.098 0.000 2.498 131 A HA 0.473 4.728 4.320 -0.109 0.000 0.239 131 A C 0.554 178.214 177.584 0.128 0.000 1.068 131 A CA 0.842 52.955 52.037 0.126 0.000 0.766 131 A CB -0.489 18.600 19.000 0.149 0.000 1.003 131 A HN 0.953 nan 8.150 nan 0.000 0.497 132 T N -0.395 114.238 114.554 0.132 0.000 2.841 132 T HA 0.396 4.680 4.350 -0.109 0.000 0.283 132 T C -0.522 174.266 174.700 0.147 0.000 1.000 132 T CA -0.686 61.494 62.100 0.135 0.000 0.977 132 T CB 1.492 70.424 68.868 0.107 0.000 0.979 132 T HN 0.520 nan 8.240 nan 0.000 0.446 133 D N 2.889 123.407 120.400 0.197 0.000 2.482 133 D HA -0.008 4.567 4.640 -0.109 0.000 0.244 133 D C 1.313 177.728 176.300 0.193 0.000 1.242 133 D CA -0.225 53.901 54.000 0.211 0.000 1.097 133 D CB -0.027 40.988 40.800 0.358 0.000 1.109 133 D HN 0.719 nan 8.370 nan 0.000 0.510 134 I N 1.868 122.520 120.570 0.137 0.000 2.730 134 I HA -0.324 3.780 4.170 -0.109 0.000 0.266 134 I C 1.535 177.728 176.117 0.127 0.000 1.228 134 I CA 1.208 62.572 61.300 0.107 0.000 1.445 134 I CB 0.316 38.367 38.000 0.084 0.000 1.102 134 I HN 0.286 nan 8.210 nan 0.000 0.464 135 A N -0.003 122.918 122.820 0.168 0.000 1.943 135 A HA -0.059 4.195 4.320 -0.109 0.000 0.213 135 A C 2.139 179.881 177.584 0.263 0.000 1.181 135 A CA 0.696 52.840 52.037 0.178 0.000 0.653 135 A CB -0.763 18.326 19.000 0.148 0.000 0.833 135 A HN 0.576 nan 8.150 nan 0.000 0.451 136 F N 0.084 120.093 119.950 0.097 0.000 2.317 136 F HA 0.130 4.592 4.527 -0.108 0.000 0.293 136 F C 2.533 178.357 175.800 0.039 0.000 1.085 136 F CA 0.553 58.604 58.000 0.086 0.000 1.390 136 F CB 0.175 39.267 39.000 0.153 0.000 1.077 136 F HN 0.294 nan 8.300 nan 0.000 0.517 137 A N 0.665 123.565 122.820 0.134 0.000 1.940 137 A HA -0.171 4.083 4.320 -0.109 0.000 0.219 137 A C 1.968 179.536 177.584 -0.026 0.000 1.176 137 A CA 1.498 53.531 52.037 -0.008 0.000 0.631 137 A CB -0.951 18.061 19.000 0.020 0.000 0.814 137 A HN 0.480 nan 8.150 nan 0.000 0.446 138 L N -1.289 119.952 121.223 0.030 0.000 2.509 138 L HA 0.091 4.365 4.340 -0.109 0.000 0.222 138 L C 2.562 179.449 176.870 0.028 0.000 1.123 138 L CA 0.484 55.341 54.840 0.029 0.000 0.856 138 L CB -0.530 41.562 42.059 0.056 0.000 0.985 138 L HN 0.455 nan 8.230 nan 0.000 0.456 139 G N -0.071 108.753 108.800 0.039 0.000 2.394 139 G HA2 -0.193 3.701 3.960 -0.109 0.000 0.214 139 G HA3 -0.193 3.701 3.960 -0.109 0.000 0.214 139 G C 1.541 176.398 174.900 -0.072 0.000 1.176 139 G CA 0.677 45.802 45.100 0.041 0.000 0.786 139 G HN 0.134 nan 8.290 nan 0.000 0.533 140 V N 0.320 120.104 119.914 -0.216 0.000 2.759 140 V HA 0.025 4.080 4.120 -0.109 0.000 0.256 140 V C 2.544 178.551 176.094 -0.144 0.000 1.080 140 V CA 1.390 63.504 62.300 -0.309 0.000 1.101 140 V CB 0.045 31.581 31.823 -0.479 0.000 0.698 140 V HN 0.290 nan 8.190 nan 0.000 0.477 141 L N 0.251 121.434 121.223 -0.067 0.000 2.313 141 L HA 0.242 4.516 4.340 -0.109 0.000 0.214 141 L C 2.255 179.140 176.870 0.026 0.000 1.119 141 L CA 1.991 56.834 54.840 0.005 0.000 0.809 141 L CB -0.593 41.470 42.059 0.007 0.000 0.933 141 L HN 0.257 nan 8.230 nan 0.000 0.449 142 A N -1.010 121.816 122.820 0.011 0.000 2.021 142 A HA 0.038 4.292 4.320 -0.109 0.000 0.216 142 A C 2.024 179.625 177.584 0.028 0.000 1.163 142 A CA 0.686 52.739 52.037 0.026 0.000 0.676 142 A CB -0.596 18.421 19.000 0.029 0.000 0.818 142 A HN 0.400 nan 8.150 nan 0.000 0.453 143 L N -0.164 121.065 121.223 0.010 0.000 2.642 143 L HA -0.002 4.272 4.340 -0.109 0.000 0.236 143 L C -0.058 176.864 176.870 0.085 0.000 1.169 143 L CA 0.298 55.151 54.840 0.022 0.000 0.851 143 L CB -0.381 41.650 42.059 -0.047 0.000 0.968 143 L HN 0.289 nan 8.230 nan 0.000 0.453 144 L N 0.064 121.344 121.223 0.095 0.000 2.314 144 L HA 0.311 4.585 4.340 -0.109 0.000 0.275 144 L C 1.531 178.440 176.870 0.065 0.000 1.068 144 L CA -0.448 54.455 54.840 0.105 0.000 0.894 144 L CB 0.461 42.593 42.059 0.123 0.000 1.275 144 L HN 0.188 nan 8.230 nan 0.000 0.432 145 G N 3.153 111.986 108.800 0.054 0.000 2.689 145 G HA2 -0.476 3.418 3.960 -0.109 0.000 0.371 145 G HA3 -0.476 3.418 3.960 -0.109 0.000 0.371 145 G C 0.778 175.698 174.900 0.034 0.000 1.062 145 G CA 1.386 46.509 45.100 0.038 0.000 0.873 145 G HN 0.878 nan 8.290 nan 0.000 0.697 146 S N -2.672 113.045 115.700 0.030 0.000 2.474 146 S HA 0.300 4.704 4.470 -0.109 0.000 0.223 146 S C 0.181 174.795 174.600 0.023 0.000 0.880 146 S CA 0.798 59.014 58.200 0.027 0.000 1.579 146 S CB 0.323 63.536 63.200 0.023 0.000 1.264 146 S HN 0.829 nan 8.310 nan 0.000 0.616 147 R N 1.477 121.989 120.500 0.021 0.000 2.312 147 R HA 0.764 5.038 4.340 -0.109 0.000 0.311 147 R C 0.830 177.139 176.300 0.016 0.000 1.004 147 R CA 0.617 56.725 56.100 0.014 0.000 0.902 147 R CB 0.797 31.102 30.300 0.008 0.000 1.073 147 R HN 0.465 nan 8.270 nan 0.000 0.457 148 V N 2.742 122.663 119.914 0.011 0.000 0.383 148 V HA -0.249 3.806 4.120 -0.109 0.000 0.092 148 V C -1.740 174.368 176.094 0.024 0.000 2.748 148 V CA 0.988 63.295 62.300 0.011 0.000 3.817 148 V CB -2.234 29.599 31.823 0.017 0.000 1.071 148 V HN 0.662 nan 8.190 nan 0.000 1.128 149 P HA 0.312 nan 4.420 nan 0.000 0.336 149 P C 0.852 178.179 177.300 0.045 0.000 1.435 149 P CA 0.362 63.489 63.100 0.046 0.000 0.860 149 P CB -0.014 31.714 31.700 0.046 0.000 2.095 150 L N -3.244 118.008 121.223 0.048 0.000 4.491 150 L HA -0.293 3.981 4.340 -0.109 0.000 0.433 150 L C 0.788 177.691 176.870 0.055 0.000 1.135 150 L CA 1.766 56.634 54.840 0.046 0.000 0.971 150 L CB -2.925 39.155 42.059 0.034 0.000 1.949 150 L HN 0.577 nan 8.230 nan 0.000 0.953 151 A N -3.279 119.583 122.820 0.071 0.000 2.590 151 A HA 0.211 4.465 4.320 -0.109 0.000 0.153 151 A C 1.404 179.063 177.584 0.125 0.000 1.705 151 A CA 0.456 52.544 52.037 0.085 0.000 1.228 151 A CB -0.030 19.005 19.000 0.059 0.000 1.463 151 A HN 0.121 nan 8.150 nan 0.000 0.425 152 L N 0.491 121.785 121.223 0.117 0.000 2.145 152 L HA 0.186 4.460 4.340 -0.109 0.000 0.201 152 L C 1.905 178.891 176.870 0.194 0.000 1.075 152 L CA 2.087 57.025 54.840 0.163 0.000 0.773 152 L CB -0.789 41.332 42.059 0.104 0.000 0.936 152 L HN 0.423 nan 8.230 nan 0.000 0.451 153 K N 0.167 120.637 120.400 0.117 0.000 2.002 153 K HA -0.190 4.064 4.320 -0.109 0.000 0.209 153 K C 1.974 178.623 176.600 0.081 0.000 1.048 153 K CA 1.676 58.011 56.287 0.081 0.000 0.930 153 K CB -0.246 32.291 32.500 0.062 0.000 0.714 153 K HN 0.248 nan 8.250 nan 0.000 0.438 154 I N 1.136 121.766 120.570 0.099 0.000 3.102 154 I HA -0.231 3.874 4.170 -0.109 0.000 0.278 154 I C 1.573 177.771 176.117 0.134 0.000 1.316 154 I CA 0.580 61.937 61.300 0.094 0.000 1.425 154 I CB 0.072 38.128 38.000 0.094 0.000 1.073 154 I HN 0.120 nan 8.210 nan 0.000 0.503 155 F N 0.475 120.429 119.950 0.006 0.000 2.298 155 F HA -0.038 4.424 4.527 -0.108 0.000 0.282 155 F C 1.863 177.631 175.800 -0.053 0.000 1.045 155 F CA 0.955 58.947 58.000 -0.014 0.000 1.280 155 F CB -0.766 38.232 39.000 -0.004 0.000 1.114 155 F HN -0.003 nan 8.300 nan 0.000 0.546 156 L N 1.625 122.609 121.223 -0.399 0.000 2.010 156 L HA -0.282 3.992 4.340 -0.109 0.000 0.219 156 L C 2.366 179.015 176.870 -0.370 0.000 1.077 156 L CA 2.744 57.285 54.840 -0.498 0.000 0.773 156 L CB -1.265 40.682 42.059 -0.186 0.000 0.892 156 L HN 0.491 nan 8.230 nan 0.000 0.436 157 M N -1.245 118.242 119.600 -0.189 0.000 2.521 157 M HA -0.172 4.243 4.480 -0.109 0.000 0.260 157 M C 1.788 178.013 176.300 -0.125 0.000 1.068 157 M CA 1.657 56.890 55.300 -0.112 0.000 1.060 157 M CB -0.151 32.423 32.600 -0.044 0.000 1.398 157 M HN 0.470 nan 8.290 nan 0.000 0.473 158 A N 0.105 122.800 122.820 -0.209 0.000 2.021 158 A HA 0.064 4.318 4.320 -0.109 0.000 0.216 158 A C 1.814 179.303 177.584 -0.158 0.000 1.163 158 A CA 0.594 52.539 52.037 -0.153 0.000 0.676 158 A CB -0.317 18.599 19.000 -0.139 0.000 0.818 158 A HN 0.556 nan 8.150 nan 0.000 0.453 159 L N -0.898 120.168 121.223 -0.262 0.000 2.004 159 L HA -0.035 4.240 4.340 -0.109 0.000 0.205 159 L C 3.066 179.905 176.870 -0.052 0.000 1.089 159 L CA 0.850 55.595 54.840 -0.158 0.000 0.756 159 L CB -0.956 40.971 42.059 -0.220 0.000 0.900 159 L HN 0.362 nan 8.230 nan 0.000 0.440 160 A N 0.832 123.617 122.820 -0.058 0.000 1.900 160 A HA -0.320 3.934 4.320 -0.109 0.000 0.225 160 A C 2.189 179.800 177.584 0.045 0.000 1.414 160 A CA 2.615 54.659 52.037 0.012 0.000 0.702 160 A CB -1.239 17.762 19.000 0.002 0.000 0.845 160 A HN 0.410 nan 8.150 nan 0.000 0.478 161 I N -0.757 119.823 120.570 0.018 0.000 2.058 161 I HA -0.264 3.840 4.170 -0.109 0.000 0.235 161 I C 2.411 178.580 176.117 0.087 0.000 1.053 161 I CA 1.427 62.757 61.300 0.049 0.000 1.313 161 I CB -0.486 37.525 38.000 0.018 0.000 1.039 161 I HN 0.308 nan 8.210 nan 0.000 0.396 162 I N 0.897 121.501 120.570 0.056 0.000 2.143 162 I HA -0.370 3.734 4.170 -0.109 0.000 0.245 162 I C 2.250 178.416 176.117 0.082 0.000 1.068 162 I CA 1.990 63.332 61.300 0.069 0.000 1.326 162 I CB -1.233 36.793 38.000 0.044 0.000 1.028 162 I HN 0.335 nan 8.210 nan 0.000 0.412 163 D N 0.520 120.967 120.400 0.079 0.000 2.097 163 D HA -0.141 4.434 4.640 -0.109 0.000 0.197 163 D C 1.784 178.152 176.300 0.113 0.000 0.984 163 D CA 1.146 55.200 54.000 0.091 0.000 0.826 163 D CB -0.138 40.718 40.800 0.093 0.000 0.973 163 D HN 0.316 nan 8.370 nan 0.000 0.460 164 D N 0.375 120.867 120.400 0.152 0.000 2.077 164 D HA -0.094 4.480 4.640 -0.109 0.000 0.197 164 D C 2.160 178.611 176.300 0.251 0.000 0.983 164 D CA 0.248 54.390 54.000 0.236 0.000 0.841 164 D CB -0.748 40.243 40.800 0.318 0.000 0.992 164 D HN 0.087 nan 8.370 nan 0.000 0.450 165 L N 0.632 122.042 121.223 0.313 0.000 2.270 165 L HA -0.141 4.134 4.340 -0.109 0.000 0.217 165 L C 1.970 178.891 176.870 0.086 0.000 1.107 165 L CA 1.438 56.431 54.840 0.255 0.000 0.772 165 L CB -0.363 41.852 42.059 0.260 0.000 0.902 165 L HN 0.078 nan 8.230 nan 0.000 0.439 166 G N -1.271 107.580 108.800 0.084 0.000 2.496 166 G HA2 -0.233 3.661 3.960 -0.109 0.000 0.214 166 G HA3 -0.233 3.661 3.960 -0.109 0.000 0.214 166 G C 1.604 176.497 174.900 -0.010 0.000 1.234 166 G CA 0.729 45.854 45.100 0.042 0.000 0.807 166 G HN 0.522 nan 8.290 nan 0.000 0.543 167 A N 0.956 123.775 122.820 -0.002 0.000 1.882 167 A HA -0.220 4.034 4.320 -0.109 0.000 0.220 167 A C 2.361 179.837 177.584 -0.179 0.000 1.253 167 A CA 2.317 54.310 52.037 -0.073 0.000 0.664 167 A CB -0.830 18.149 19.000 -0.035 0.000 0.838 167 A HN 0.337 nan 8.150 nan 0.000 0.460 168 I N -0.208 120.259 120.570 -0.172 0.000 2.229 168 I HA -0.308 3.796 4.170 -0.109 0.000 0.250 168 I C 2.315 178.258 176.117 -0.290 0.000 1.096 168 I CA 1.594 62.726 61.300 -0.281 0.000 1.358 168 I CB -0.368 37.392 38.000 -0.401 0.000 1.047 168 I HN 0.426 nan 8.210 nan 0.000 0.422 169 I N -1.088 119.355 120.570 -0.212 0.000 2.235 169 I HA -0.226 3.878 4.170 -0.109 0.000 0.241 169 I C 2.323 178.329 176.117 -0.185 0.000 1.085 169 I CA 0.885 62.071 61.300 -0.190 0.000 1.378 169 I CB -0.265 37.665 38.000 -0.116 0.000 1.076 169 I HN 0.046 nan 8.210 nan 0.000 0.415 170 I N 1.141 121.616 120.570 -0.157 0.000 2.185 170 I HA -0.335 3.769 4.170 -0.109 0.000 0.246 170 I C 2.354 178.267 176.117 -0.340 0.000 1.088 170 I CA 1.905 63.109 61.300 -0.160 0.000 1.347 170 I CB -0.452 37.487 38.000 -0.101 0.000 1.041 170 I HN 0.156 nan 8.210 nan 0.000 0.415 171 I N -0.085 120.177 120.570 -0.513 0.000 2.614 171 I HA -0.231 3.873 4.170 -0.109 0.000 0.258 171 I C 2.466 178.286 176.117 -0.495 0.000 1.189 171 I CA 1.007 61.805 61.300 -0.836 0.000 1.462 171 I CB -0.514 36.981 38.000 -0.842 0.000 1.092 171 I HN 0.201 nan 8.210 nan 0.000 0.442 172 A N 0.680 123.317 122.820 -0.306 0.000 2.016 172 A HA -0.042 4.212 4.320 -0.109 0.000 0.217 172 A C 2.086 179.672 177.584 0.004 0.000 1.162 172 A CA 0.953 52.880 52.037 -0.184 0.000 0.662 172 A CB -0.158 18.623 19.000 -0.365 0.000 0.812 172 A HN 0.250 nan 8.150 nan 0.000 0.450 173 L N -1.049 120.155 121.223 -0.032 0.000 2.202 173 L HA 0.028 4.302 4.340 -0.109 0.000 0.205 173 L C 2.364 179.292 176.870 0.097 0.000 1.083 173 L CA 1.600 56.456 54.840 0.028 0.000 0.790 173 L CB -1.987 40.079 42.059 0.011 0.000 0.942 173 L HN 0.700 nan 8.230 nan 0.000 0.452 174 F N 0.143 119.990 119.950 -0.172 0.000 2.154 174 F HA -0.256 4.206 4.527 -0.108 0.000 0.301 174 F C 1.308 177.039 175.800 -0.115 0.000 1.087 174 F CA 0.320 58.174 58.000 -0.243 0.000 1.274 174 F CB -0.396 38.178 39.000 -0.711 0.000 1.009 174 F HN 0.034 nan 8.300 nan 0.000 0.485 175 Y N 3.283 123.928 120.300 0.575 0.000 2.411 175 Y HA 0.172 4.657 4.550 -0.109 0.000 0.333 175 Y C 0.276 176.231 175.900 0.092 0.000 1.186 175 Y CA -1.057 57.231 58.100 0.312 0.000 1.381 175 Y CB 0.723 39.337 38.460 0.257 0.000 1.273 175 Y HN -0.060 nan 8.280 nan 0.000 0.546 176 T N 7.680 121.700 114.554 -0.889 0.000 4.219 176 T HA 0.012 4.297 4.350 -0.109 0.000 0.263 176 T C -0.390 173.507 174.700 -1.339 0.000 1.217 176 T CA -0.410 61.208 62.100 -0.803 0.000 1.145 176 T CB -1.781 66.832 68.868 -0.427 0.000 1.298 176 T HN 0.672 nan 8.240 nan 0.000 0.999 177 N N 2.134 120.182 118.700 -1.086 0.000 1.691 177 N HA -0.190 4.485 4.740 -0.109 0.000 0.344 177 N C -0.312 174.985 175.510 -0.355 0.000 1.264 177 N CA 0.216 52.914 53.050 -0.587 0.000 0.780 177 N CB 0.523 38.892 38.487 -0.196 0.000 1.003 177 N HN 0.378 nan 8.380 nan 0.000 0.515 178 D N 2.418 122.811 120.400 -0.012 0.000 2.671 178 D HA 0.033 4.607 4.640 -0.109 0.000 0.228 178 D C 0.365 176.616 176.300 -0.083 0.000 1.102 178 D CA -0.506 53.501 54.000 0.012 0.000 1.044 178 D CB -0.148 40.706 40.800 0.091 0.000 1.113 178 D HN 0.490 nan 8.370 nan 0.000 0.480 179 L N 0.856 122.013 121.223 -0.110 0.000 2.983 179 L HA 0.056 4.330 4.340 -0.109 0.000 0.244 179 L C 0.769 177.595 176.870 -0.073 0.000 1.465 179 L CA -0.175 54.608 54.840 -0.096 0.000 1.147 179 L CB -1.329 40.678 42.059 -0.088 0.000 1.442 179 L HN -0.087 nan 8.230 nan 0.000 0.452 180 S N 1.250 116.905 115.700 -0.075 0.000 2.611 180 S HA 0.031 4.435 4.470 -0.109 0.000 0.317 180 S C 1.466 176.035 174.600 -0.052 0.000 1.208 180 S CA -0.349 57.814 58.200 -0.061 0.000 1.217 180 S CB -0.097 63.062 63.200 -0.069 0.000 1.085 180 S HN 0.670 nan 8.310 nan 0.000 0.529 181 M N 6.763 126.338 119.600 -0.043 0.000 3.092 181 M HA -0.307 4.107 4.480 -0.109 0.000 0.270 181 M C 2.072 178.354 176.300 -0.030 0.000 1.042 181 M CA 2.891 58.171 55.300 -0.034 0.000 1.052 181 M CB -1.502 31.081 32.600 -0.028 0.000 1.250 181 M HN 0.829 nan 8.290 nan 0.000 0.529 182 A N -1.261 121.542 122.820 -0.027 0.000 1.859 182 A HA -0.288 3.967 4.320 -0.109 0.000 0.218 182 A C 2.208 179.777 177.584 -0.025 0.000 1.242 182 A CA 3.389 55.413 52.037 -0.022 0.000 0.661 182 A CB -1.642 17.345 19.000 -0.021 0.000 0.842 182 A HN 0.680 nan 8.150 nan 0.000 0.455 183 S N -0.468 115.212 115.700 -0.034 0.000 2.389 183 S HA -0.214 4.190 4.470 -0.109 0.000 0.229 183 S C 1.849 176.427 174.600 -0.036 0.000 1.048 183 S CA 1.563 59.739 58.200 -0.040 0.000 1.117 183 S CB -0.595 62.567 63.200 -0.063 0.000 1.020 183 S HN 0.434 nan 8.310 nan 0.000 0.430 184 L N 1.237 122.434 121.223 -0.043 0.000 2.151 184 L HA -0.188 4.087 4.340 -0.109 0.000 0.215 184 L C 2.315 179.174 176.870 -0.019 0.000 1.084 184 L CA 2.142 56.961 54.840 -0.035 0.000 0.764 184 L CB -1.951 40.084 42.059 -0.040 0.000 0.891 184 L HN 0.475 nan 8.230 nan 0.000 0.435 185 G N -1.569 107.221 108.800 -0.017 0.000 2.424 185 G HA2 -0.140 3.754 3.960 -0.109 0.000 0.214 185 G HA3 -0.140 3.754 3.960 -0.109 0.000 0.214 185 G C 1.688 176.585 174.900 -0.004 0.000 1.202 185 G CA 0.748 45.843 45.100 -0.009 0.000 0.793 185 G HN 0.246 nan 8.290 nan 0.000 0.534 186 V N 2.053 121.964 119.914 -0.005 0.000 2.278 186 V HA -0.257 3.797 4.120 -0.109 0.000 0.251 186 V C 3.389 179.485 176.094 0.003 0.000 1.062 186 V CA 2.254 64.554 62.300 0.001 0.000 1.038 186 V CB -1.057 30.767 31.823 0.001 0.000 0.646 186 V HN 0.484 nan 8.190 nan 0.000 0.447 187 A N -0.304 122.515 122.820 -0.002 0.000 1.986 187 A HA -0.199 4.055 4.320 -0.109 0.000 0.220 187 A C 2.383 179.967 177.584 -0.000 0.000 1.171 187 A CA 2.437 54.474 52.037 -0.001 0.000 0.640 187 A CB -0.687 18.310 19.000 -0.004 0.000 0.811 187 A HN 0.637 nan 8.150 nan 0.000 0.451 188 A N -0.376 122.447 122.820 0.004 0.000 1.872 188 A HA 0.086 4.340 4.320 -0.109 0.000 0.214 188 A C 2.389 179.984 177.584 0.018 0.000 1.187 188 A CA 1.864 53.908 52.037 0.012 0.000 0.614 188 A CB -1.216 17.791 19.000 0.012 0.000 0.826 188 A HN 1.214 nan 8.150 nan 0.000 0.442 189 V N -1.258 118.664 119.914 0.014 0.000 2.295 189 V HA -0.116 3.938 4.120 -0.109 0.000 0.246 189 V C 2.478 178.582 176.094 0.018 0.000 1.049 189 V CA 2.281 64.591 62.300 0.017 0.000 1.024 189 V CB -1.290 30.540 31.823 0.012 0.000 0.648 189 V HN 0.553 nan 8.190 nan 0.000 0.447 190 A N 0.526 123.353 122.820 0.011 0.000 1.851 190 A HA -0.157 4.098 4.320 -0.109 0.000 0.216 190 A C 2.351 179.936 177.584 0.003 0.000 1.195 190 A CA 2.262 54.302 52.037 0.006 0.000 0.622 190 A CB -0.903 18.102 19.000 0.007 0.000 0.831 190 A HN 0.659 nan 8.150 nan 0.000 0.444 191 I N -0.729 119.836 120.570 -0.008 0.000 2.530 191 I HA -0.245 3.859 4.170 -0.109 0.000 0.257 191 I C 2.489 178.654 176.117 0.079 0.000 1.179 191 I CA 1.053 62.335 61.300 -0.029 0.000 1.440 191 I CB -0.080 37.894 38.000 -0.043 0.000 1.087 191 I HN 0.373 nan 8.210 nan 0.000 0.440 192 A N -0.230 122.636 122.820 0.077 0.000 1.855 192 A HA -0.100 4.154 4.320 -0.109 0.000 0.213 192 A C 2.274 179.922 177.584 0.105 0.000 1.195 192 A CA 1.331 53.430 52.037 0.103 0.000 0.610 192 A CB -0.962 18.075 19.000 0.061 0.000 0.837 192 A HN 0.247 nan 8.150 nan 0.000 0.444 193 V N 0.579 120.528 119.914 0.058 0.000 2.250 193 V HA -0.340 3.714 4.120 -0.109 0.000 0.250 193 V C 2.595 178.716 176.094 0.046 0.000 1.060 193 V CA 2.262 64.578 62.300 0.027 0.000 1.030 193 V CB -0.855 30.962 31.823 -0.010 0.000 0.643 193 V HN 0.600 nan 8.190 nan 0.000 0.445 194 L N -0.520 120.755 121.223 0.086 0.000 2.103 194 L HA -0.325 3.949 4.340 -0.109 0.000 0.215 194 L C 2.564 179.696 176.870 0.436 0.000 1.080 194 L CA 1.912 56.885 54.840 0.221 0.000 0.764 194 L CB -0.769 41.429 42.059 0.232 0.000 0.890 194 L HN 0.463 nan 8.230 nan 0.000 0.435 195 A N -0.198 122.857 122.820 0.392 0.000 1.832 195 A HA -0.151 4.103 4.320 -0.109 0.000 0.214 195 A C 2.307 179.918 177.584 0.044 0.000 1.204 195 A CA 1.538 53.656 52.037 0.135 0.000 0.606 195 A CB -1.063 18.025 19.000 0.147 0.000 0.849 195 A HN 0.277 nan 8.150 nan 0.000 0.445 196 V N -0.947 118.997 119.914 0.050 0.000 2.453 196 V HA -0.232 3.822 4.120 -0.109 0.000 0.252 196 V C 2.190 178.295 176.094 0.018 0.000 1.068 196 V CA 2.509 64.824 62.300 0.024 0.000 1.070 196 V CB -0.834 31.001 31.823 0.021 0.000 0.664 196 V HN 0.359 nan 8.190 nan 0.000 0.461 197 L N 1.784 123.010 121.223 0.004 0.000 2.141 197 L HA -0.052 4.223 4.340 -0.109 0.000 0.209 197 L C 2.312 179.224 176.870 0.070 0.000 1.094 197 L CA 2.518 57.333 54.840 -0.041 0.000 0.763 197 L CB -1.076 40.842 42.059 -0.235 0.000 0.908 197 L HN 0.757 nan 8.230 nan 0.000 0.437 198 N N -2.055 116.722 118.700 0.127 0.000 2.409 198 N HA -0.128 4.546 4.740 -0.109 0.000 0.174 198 N C 1.777 177.338 175.510 0.085 0.000 1.037 198 N CA 0.433 53.605 53.050 0.203 0.000 0.898 198 N CB -0.042 38.531 38.487 0.143 0.000 1.010 198 N HN 0.218 nan 8.380 nan 0.000 0.445 199 L N 1.063 122.306 121.223 0.034 0.000 1.988 199 L HA -0.006 4.269 4.340 -0.109 0.000 0.207 199 L C 1.727 178.615 176.870 0.030 0.000 1.071 199 L CA 1.486 56.333 54.840 0.012 0.000 0.744 199 L CB -0.922 41.136 42.059 -0.000 0.000 0.893 199 L HN 0.330 nan 8.230 nan 0.000 0.433 200 C N 1.129 120.451 119.300 0.036 0.000 2.434 200 C HA 0.250 4.644 4.460 -0.109 0.000 0.298 200 C C 1.387 176.413 174.990 0.060 0.000 1.495 200 C CA 0.321 59.362 59.018 0.039 0.000 1.756 200 C CB -2.489 25.271 27.740 0.033 0.000 1.647 200 C HN 0.841 nan 8.230 nan 0.000 0.579 201 G N 0.670 109.521 108.800 0.086 0.000 2.462 201 G HA2 0.164 4.058 3.960 -0.109 0.000 0.283 201 G HA3 0.164 4.058 3.960 -0.109 0.000 0.283 201 G C -0.257 174.739 174.900 0.160 0.000 1.043 201 G CA 0.111 45.287 45.100 0.127 0.000 1.300 201 G HN 1.061 nan 8.290 nan 0.000 0.518 202 A N 1.773 124.716 122.820 0.205 0.000 2.303 202 A HA 0.851 5.105 4.320 -0.109 0.000 0.320 202 A C 1.037 178.761 177.584 0.233 0.000 1.192 202 A CA -0.021 52.141 52.037 0.208 0.000 0.821 202 A CB 0.698 19.822 19.000 0.207 0.000 1.188 202 A HN 1.322 nan 8.150 nan 0.000 0.492 203 R N 1.287 121.826 120.500 0.066 0.000 2.437 203 R HA 0.229 4.503 4.340 -0.109 0.000 0.257 203 R C 0.372 176.623 176.300 -0.082 0.000 0.927 203 R CA -0.454 55.564 56.100 -0.136 0.000 1.078 203 R CB 0.084 30.046 30.300 -0.564 0.000 1.161 203 R HN 0.374 nan 8.270 nan 0.000 0.529 204 R N 2.389 122.913 120.500 0.040 0.000 3.152 204 R HA -0.001 4.274 4.340 -0.109 0.000 0.209 204 R C 0.717 177.084 176.300 0.112 0.000 1.649 204 R CA 0.335 56.463 56.100 0.046 0.000 1.185 204 R CB -0.782 29.552 30.300 0.057 0.000 1.258 204 R HN 0.159 nan 8.270 nan 0.000 0.656 205 T N 0.818 115.387 114.554 0.025 0.000 3.003 205 T HA -0.132 4.152 4.350 -0.109 0.000 0.270 205 T C 1.617 176.375 174.700 0.097 0.000 1.153 205 T CA 1.711 63.827 62.100 0.026 0.000 1.089 205 T CB -0.159 68.662 68.868 -0.078 0.000 0.838 205 T HN 0.678 nan 8.240 nan 0.000 0.562 206 G N 0.477 109.324 108.800 0.077 0.000 2.404 206 G HA2 -0.113 3.781 3.960 -0.109 0.000 0.215 206 G HA3 -0.113 3.781 3.960 -0.109 0.000 0.215 206 G C 1.571 176.520 174.900 0.081 0.000 1.174 206 G CA 0.897 46.028 45.100 0.050 0.000 0.780 206 G HN 0.487 nan 8.290 nan 0.000 0.537 207 V N 0.388 120.367 119.914 0.109 0.000 2.217 207 V HA -0.308 3.746 4.120 -0.109 0.000 0.248 207 V C 2.319 178.458 176.094 0.075 0.000 1.050 207 V CA 2.205 64.540 62.300 0.058 0.000 1.007 207 V CB -1.163 30.663 31.823 0.006 0.000 0.639 207 V HN 0.468 nan 8.190 nan 0.000 0.452 208 Y N -0.780 119.535 120.300 0.025 0.000 2.136 208 Y HA -0.363 4.117 4.550 -0.116 0.000 0.271 208 Y C 2.259 178.169 175.900 0.016 0.000 1.252 208 Y CA 2.120 60.244 58.100 0.039 0.000 1.117 208 Y CB -0.758 37.734 38.460 0.053 0.000 0.932 208 Y HN 0.181 nan 8.280 nan 0.000 0.512 209 I N -0.440 120.225 120.570 0.158 0.000 2.142 209 I HA -0.288 3.816 4.170 -0.109 0.000 0.240 209 I C 2.266 178.395 176.117 0.021 0.000 1.078 209 I CA 1.364 62.699 61.300 0.057 0.000 1.343 209 I CB -0.800 37.205 38.000 0.008 0.000 1.046 209 I HN 0.171 nan 8.210 nan 0.000 0.405 210 L N -0.881 120.351 121.223 0.015 0.000 2.012 210 L HA -0.251 4.023 4.340 -0.109 0.000 0.210 210 L C 2.546 179.424 176.870 0.013 0.000 1.073 210 L CA 1.128 55.969 54.840 0.003 0.000 0.748 210 L CB -0.844 41.215 42.059 -0.001 0.000 0.891 210 L HN 0.086 nan 8.230 nan 0.000 0.431 211 V N 0.447 120.363 119.914 0.004 0.000 2.252 211 V HA -0.293 3.762 4.120 -0.109 0.000 0.249 211 V C 2.689 178.800 176.094 0.029 0.000 1.056 211 V CA 2.175 64.475 62.300 0.001 0.000 1.022 211 V CB -1.611 30.191 31.823 -0.035 0.000 0.641 211 V HN 0.605 nan 8.190 nan 0.000 0.445 212 G N -0.071 108.750 108.800 0.034 0.000 2.599 212 G HA2 -0.335 3.559 3.960 -0.109 0.000 0.219 212 G HA3 -0.335 3.559 3.960 -0.109 0.000 0.219 212 G C 1.840 176.799 174.900 0.099 0.000 1.193 212 G CA 1.655 46.787 45.100 0.052 0.000 0.778 212 G HN 0.542 nan 8.290 nan 0.000 0.589 213 V N 0.104 120.052 119.914 0.057 0.000 2.453 213 V HA -0.167 3.888 4.120 -0.109 0.000 0.252 213 V C 2.698 178.930 176.094 0.229 0.000 1.068 213 V CA 2.413 64.770 62.300 0.096 0.000 1.070 213 V CB -0.363 31.448 31.823 -0.020 0.000 0.664 213 V HN 0.191 nan 8.190 nan 0.000 0.461 214 V N -0.106 119.892 119.914 0.140 0.000 2.244 214 V HA -0.177 3.878 4.120 -0.109 0.000 0.244 214 V C 2.501 178.680 176.094 0.140 0.000 1.042 214 V CA 2.409 64.785 62.300 0.127 0.000 1.006 214 V CB -0.489 31.374 31.823 0.066 0.000 0.641 214 V HN 0.672 nan 8.190 nan 0.000 0.446 215 L N -0.319 120.972 121.223 0.113 0.000 2.021 215 L HA -0.249 4.025 4.340 -0.109 0.000 0.215 215 L C 2.055 179.014 176.870 0.149 0.000 1.074 215 L CA 2.765 57.660 54.840 0.092 0.000 0.760 215 L CB -1.029 41.063 42.059 0.055 0.000 0.889 215 L HN 0.584 nan 8.230 nan 0.000 0.433 216 W N 0.500 121.803 121.300 0.006 0.000 2.333 216 W HA -0.257 4.376 4.660 -0.043 0.000 0.316 216 W C 2.391 178.932 176.519 0.036 0.000 1.215 216 W CA 2.909 60.267 57.345 0.022 0.000 1.278 216 W CB -0.725 28.756 29.460 0.034 0.000 1.154 216 W HN 0.132 nan 8.180 nan 0.000 0.486 217 T N 0.845 115.593 114.554 0.325 0.000 2.803 217 T HA -0.217 4.068 4.350 -0.109 0.000 0.269 217 T C 1.866 176.522 174.700 -0.073 0.000 1.052 217 T CA 1.764 63.909 62.100 0.074 0.000 1.136 217 T CB -0.883 68.130 68.868 0.243 0.000 0.864 217 T HN 0.325 nan 8.240 nan 0.000 0.467 218 A N 1.592 124.402 122.820 -0.017 0.000 1.835 218 A HA -0.047 4.208 4.320 -0.109 0.000 0.215 218 A C 2.315 179.833 177.584 -0.111 0.000 1.199 218 A CA 1.733 53.743 52.037 -0.045 0.000 0.615 218 A CB -1.066 17.928 19.000 -0.011 0.000 0.838 218 A HN 0.571 nan 8.150 nan 0.000 0.444 219 V N -1.597 118.246 119.914 -0.118 0.000 3.513 219 V HA 0.145 4.199 4.120 -0.109 0.000 0.311 219 V C 1.301 177.242 176.094 -0.255 0.000 1.218 219 V CA 0.756 62.969 62.300 -0.145 0.000 1.266 219 V CB -0.810 30.984 31.823 -0.048 0.000 1.074 219 V HN 0.317 nan 8.190 nan 0.000 0.421 220 L N 0.596 121.610 121.223 -0.348 0.000 2.610 220 L HA 0.226 4.500 4.340 -0.109 0.000 0.232 220 L C 1.995 178.623 176.870 -0.403 0.000 1.149 220 L CA 1.330 55.863 54.840 -0.512 0.000 0.872 220 L CB -0.858 40.820 42.059 -0.636 0.000 0.992 220 L HN 0.511 nan 8.230 nan 0.000 0.447 221 K N -1.641 118.582 120.400 -0.294 0.000 2.374 221 K HA 0.144 4.398 4.320 -0.109 0.000 0.196 221 K C 0.172 176.620 176.600 -0.253 0.000 1.023 221 K CA 0.095 56.225 56.287 -0.261 0.000 1.103 221 K CB 0.320 32.703 32.500 -0.195 0.000 0.848 221 K HN 0.186 nan 8.250 nan 0.000 0.528 222 S N -0.529 115.020 115.700 -0.251 0.000 2.746 222 S HA 0.315 4.719 4.470 -0.109 0.000 0.273 222 S C 0.872 175.391 174.600 -0.134 0.000 1.172 222 S CA -0.532 57.531 58.200 -0.228 0.000 1.116 222 S CB 0.973 64.021 63.200 -0.253 0.000 1.057 222 S HN 0.392 nan 8.310 nan 0.000 0.483 223 G N 3.360 112.059 108.800 -0.168 0.000 2.719 223 G HA2 -0.268 3.627 3.960 -0.109 0.000 0.219 223 G HA3 -0.268 3.627 3.960 -0.109 0.000 0.219 223 G C 1.586 176.463 174.900 -0.039 0.000 1.234 223 G CA 1.334 46.375 45.100 -0.099 0.000 0.788 223 G HN 1.035 nan 8.290 nan 0.000 0.619 224 V N 0.512 120.371 119.914 -0.092 0.000 2.511 224 V HA -0.305 3.749 4.120 -0.109 0.000 0.257 224 V C 2.525 178.507 176.094 -0.187 0.000 1.088 224 V CA 3.118 65.327 62.300 -0.152 0.000 1.098 224 V CB -0.581 31.093 31.823 -0.248 0.000 0.674 224 V HN 0.628 nan 8.190 nan 0.000 0.470 225 H N -0.020 118.970 119.070 -0.133 0.000 2.355 225 H HA 0.268 4.757 4.556 -0.112 0.000 0.303 225 H C 2.263 177.538 175.328 -0.088 0.000 1.061 225 H CA 1.516 57.498 56.048 -0.109 0.000 1.368 225 H CB -0.599 29.102 29.762 -0.101 0.000 1.412 225 H HN 0.510 nan 8.280 nan 0.000 0.523 226 A N 0.084 122.904 122.820 -0.000 0.000 1.933 226 A HA -0.200 4.055 4.320 -0.109 0.000 0.218 226 A C 2.306 180.012 177.584 0.202 0.000 1.175 226 A CA 2.122 54.150 52.037 -0.015 0.000 0.628 226 A CB -0.983 17.827 19.000 -0.318 0.000 0.814 226 A HN 0.435 nan 8.150 nan 0.000 0.444 227 T N 0.443 115.058 114.554 0.103 0.000 2.674 227 T HA -0.114 4.170 4.350 -0.109 0.000 0.265 227 T C 1.798 176.484 174.700 -0.023 0.000 1.039 227 T CA 1.425 63.563 62.100 0.064 0.000 1.150 227 T CB -0.410 68.433 68.868 -0.042 0.000 0.864 227 T HN 0.360 nan 8.240 nan 0.000 0.427 228 L N 0.674 121.819 121.223 -0.130 0.000 2.127 228 L HA -0.170 4.104 4.340 -0.109 0.000 0.211 228 L C 2.959 179.774 176.870 -0.092 0.000 1.089 228 L CA 1.035 55.770 54.840 -0.176 0.000 0.757 228 L CB -0.670 41.231 42.059 -0.263 0.000 0.899 228 L HN 0.287 nan 8.230 nan 0.000 0.434 229 A N 0.283 123.104 122.820 0.002 0.000 1.883 229 A HA -0.185 4.069 4.320 -0.109 0.000 0.217 229 A C 2.382 179.987 177.584 0.034 0.000 1.186 229 A CA 1.852 53.910 52.037 0.036 0.000 0.624 229 A CB -1.327 17.773 19.000 0.166 0.000 0.822 229 A HN 0.453 nan 8.150 nan 0.000 0.444 230 G N -0.248 108.606 108.800 0.089 0.000 2.631 230 G HA2 -0.276 3.618 3.960 -0.109 0.000 0.219 230 G HA3 -0.276 3.618 3.960 -0.109 0.000 0.219 230 G C 1.554 176.488 174.900 0.057 0.000 1.214 230 G CA 1.860 47.005 45.100 0.075 0.000 0.785 230 G HN 0.411 nan 8.290 nan 0.000 0.596 231 V N 1.553 121.501 119.914 0.057 0.000 2.278 231 V HA -0.236 3.819 4.120 -0.109 0.000 0.251 231 V C 2.842 178.878 176.094 -0.096 0.000 1.062 231 V CA 1.658 63.968 62.300 0.016 0.000 1.038 231 V CB -0.475 31.302 31.823 -0.077 0.000 0.646 231 V HN 0.344 nan 8.190 nan 0.000 0.447 232 I N -0.068 120.385 120.570 -0.195 0.000 2.248 232 I HA -0.223 3.882 4.170 -0.109 0.000 0.248 232 I C 2.352 178.384 176.117 -0.142 0.000 1.107 232 I CA 1.742 62.880 61.300 -0.270 0.000 1.373 232 I CB -0.881 36.946 38.000 -0.288 0.000 1.055 232 I HN 0.238 nan 8.210 nan 0.000 0.418 233 V N 0.812 120.710 119.914 -0.026 0.000 2.255 233 V HA -0.085 3.969 4.120 -0.109 0.000 0.243 233 V C 2.648 178.858 176.094 0.195 0.000 1.038 233 V CA 1.753 64.098 62.300 0.075 0.000 1.008 233 V CB -1.604 30.267 31.823 0.080 0.000 0.645 233 V HN 0.471 nan 8.190 nan 0.000 0.449 234 G N -1.098 107.806 108.800 0.174 0.000 2.591 234 G HA2 -0.259 3.635 3.960 -0.109 0.000 0.218 234 G HA3 -0.259 3.635 3.960 -0.109 0.000 0.218 234 G C 1.320 176.402 174.900 0.303 0.000 1.113 234 G CA 0.742 45.953 45.100 0.186 0.000 0.740 234 G HN 0.437 nan 8.290 nan 0.000 0.569 235 F N -1.202 118.823 119.950 0.125 0.000 2.446 235 F HA 0.372 4.832 4.527 -0.112 0.000 0.292 235 F C 1.830 177.881 175.800 0.419 0.000 1.096 235 F CA -0.252 57.883 58.000 0.225 0.000 1.438 235 F CB 0.076 39.219 39.000 0.237 0.000 1.107 235 F HN 0.066 nan 8.300 nan 0.000 0.546 236 F N 0.090 120.194 119.950 0.258 0.000 2.619 236 F HA 0.231 4.694 4.527 -0.107 0.000 0.293 236 F C 1.038 176.905 175.800 0.110 0.000 1.119 236 F CA -0.561 57.573 58.000 0.224 0.000 1.445 236 F CB -0.829 38.357 39.000 0.310 0.000 1.119 236 F HN -0.339 nan 8.300 nan 0.000 0.573 237 I N 3.086 123.744 120.570 0.148 0.000 2.752 237 I HA -0.012 4.092 4.170 -0.109 0.000 0.286 237 I C -1.962 174.040 176.117 -0.192 0.000 1.180 237 I CA -1.497 59.621 61.300 -0.304 0.000 1.404 237 I CB -0.287 37.577 38.000 -0.226 0.000 1.389 237 I HN -0.237 nan 8.210 nan 0.000 0.549 238 P HA -0.175 nan 4.420 nan 0.000 0.264 238 P C 0.073 177.356 177.300 -0.029 0.000 1.156 238 P CA 0.462 63.524 63.100 -0.064 0.000 0.756 238 P CB 0.572 32.271 31.700 -0.001 0.000 0.764 239 L N 3.323 124.546 121.223 -0.000 0.000 2.586 239 L HA 0.262 4.536 4.340 -0.109 0.000 0.204 239 L C 0.418 177.295 176.870 0.012 0.000 1.053 239 L CA 0.903 55.740 54.840 -0.006 0.000 0.856 239 L CB -0.176 41.861 42.059 -0.036 0.000 1.192 239 L HN 0.033 nan 8.230 nan 0.000 0.484 240 K N 2.192 122.586 120.400 -0.010 0.000 2.473 240 K HA -0.159 4.095 4.320 -0.109 0.000 0.277 240 K C 0.650 177.229 176.600 -0.035 0.000 1.052 240 K CA 0.521 56.783 56.287 -0.042 0.000 1.114 240 K CB 0.601 33.050 32.500 -0.086 0.000 0.869 240 K HN 0.336 nan 8.250 nan 0.000 0.481 241 E N 3.039 123.229 120.200 -0.016 0.000 2.533 241 E HA -0.187 4.097 4.350 -0.109 0.000 0.201 241 E C 1.300 177.875 176.600 -0.043 0.000 1.097 241 E CA 0.399 56.807 56.400 0.013 0.000 0.887 241 E CB 0.189 29.892 29.700 0.005 0.000 0.855 241 E HN 0.343 nan 8.360 nan 0.000 0.540 242 K N 0.863 121.167 120.400 -0.159 0.000 2.097 242 K HA -0.277 3.977 4.320 -0.109 0.000 0.214 242 K C 1.507 178.000 176.600 -0.179 0.000 1.052 242 K CA 2.247 58.408 56.287 -0.209 0.000 0.932 242 K CB -0.471 31.845 32.500 -0.308 0.000 0.716 242 K HN 0.417 nan 8.250 nan 0.000 0.455 243 H N -1.957 117.105 119.070 -0.014 0.000 2.357 243 H HA -0.117 4.374 4.556 -0.107 0.000 0.296 243 H C 1.773 177.094 175.328 -0.011 0.000 1.108 243 H CA 1.769 57.810 56.048 -0.011 0.000 1.273 243 H CB -0.143 29.611 29.762 -0.013 0.000 1.367 243 H HN 0.598 nan 8.280 nan 0.000 0.498 244 G N -0.255 108.605 108.800 0.100 0.000 2.901 244 G HA2 -0.141 3.753 3.960 -0.109 0.000 0.194 244 G HA3 -0.141 3.753 3.960 -0.109 0.000 0.194 244 G C 0.359 175.287 174.900 0.046 0.000 1.020 244 G CA 0.102 45.231 45.100 0.049 0.000 0.787 244 G HN 0.511 nan 8.290 nan 0.000 0.477 245 R N 0.480 121.028 120.500 0.079 0.000 2.799 245 R HA 0.770 5.044 4.340 -0.109 0.000 0.270 245 R C -1.175 175.178 176.300 0.089 0.000 1.010 245 R CA 0.162 56.291 56.100 0.048 0.000 0.916 245 R CB 1.595 31.902 30.300 0.012 0.000 1.228 245 R HN 0.267 nan 8.270 nan 0.000 0.469 246 S N 2.282 118.009 115.700 0.045 0.000 2.437 246 S HA 0.443 4.848 4.470 -0.109 0.000 0.305 246 S C -1.752 172.834 174.600 -0.024 0.000 1.109 246 S CA -1.907 56.325 58.200 0.053 0.000 1.099 246 S CB 1.307 64.525 63.200 0.031 0.000 1.004 246 S HN 0.606 nan 8.310 nan 0.000 0.475 247 P HA 0.024 nan 4.420 nan 0.000 0.218 247 P C 1.239 178.486 177.300 -0.088 0.000 1.152 247 P CA 0.878 63.903 63.100 -0.125 0.000 0.826 247 P CB 0.036 31.606 31.700 -0.217 0.000 0.790 248 A N 1.215 123.989 122.820 -0.077 0.000 1.858 248 A HA -0.184 4.071 4.320 -0.109 0.000 0.216 248 A C 2.471 180.043 177.584 -0.019 0.000 1.190 248 A CA 2.189 54.192 52.037 -0.057 0.000 0.617 248 A CB -1.433 17.535 19.000 -0.052 0.000 0.827 248 A HN 0.130 nan 8.150 nan 0.000 0.443 249 K N -0.366 120.029 120.400 -0.007 0.000 2.113 249 K HA -0.239 4.015 4.320 -0.109 0.000 0.208 249 K C 2.352 178.973 176.600 0.036 0.000 1.047 249 K CA 1.819 58.116 56.287 0.016 0.000 0.928 249 K CB -0.199 32.302 32.500 0.002 0.000 0.716 249 K HN 0.481 nan 8.250 nan 0.000 0.446 250 R N 0.628 121.133 120.500 0.009 0.000 2.061 250 R HA -0.161 4.113 4.340 -0.109 0.000 0.230 250 R C 2.390 178.724 176.300 0.057 0.000 1.140 250 R CA 1.602 57.716 56.100 0.023 0.000 0.940 250 R CB -0.617 29.677 30.300 -0.011 0.000 0.839 250 R HN 0.272 nan 8.270 nan 0.000 0.429 251 L N 1.985 123.217 121.223 0.015 0.000 1.978 251 L HA -0.244 4.030 4.340 -0.109 0.000 0.218 251 L C 2.367 179.258 176.870 0.036 0.000 1.075 251 L CA 2.657 57.502 54.840 0.008 0.000 0.767 251 L CB -0.896 41.147 42.059 -0.027 0.000 0.890 251 L HN 0.430 nan 8.230 nan 0.000 0.434 252 E N -1.950 118.272 120.200 0.037 0.000 2.219 252 E HA -0.344 3.940 4.350 -0.109 0.000 0.198 252 E C 2.050 178.704 176.600 0.091 0.000 0.998 252 E CA 1.716 58.141 56.400 0.042 0.000 0.818 252 E CB -0.219 29.506 29.700 0.041 0.000 0.741 252 E HN 0.765 nan 8.360 nan 0.000 0.477 253 H N -1.287 117.809 119.070 0.043 0.000 2.415 253 H HA 0.066 4.556 4.556 -0.110 0.000 0.297 253 H C 1.775 177.153 175.328 0.084 0.000 1.048 253 H CA 1.366 57.449 56.048 0.059 0.000 1.365 253 H CB 0.408 30.180 29.762 0.017 0.000 1.421 253 H HN 0.069 nan 8.280 nan 0.000 0.533 254 V N 0.045 120.054 119.914 0.159 0.000 2.719 254 V HA -0.134 3.920 4.120 -0.109 0.000 0.252 254 V C 2.190 178.419 176.094 0.225 0.000 1.065 254 V CA 1.009 63.411 62.300 0.169 0.000 1.086 254 V CB -0.400 31.494 31.823 0.118 0.000 0.700 254 V HN 0.276 nan 8.190 nan 0.000 0.467 255 L N -0.477 120.824 121.223 0.130 0.000 2.072 255 L HA -0.089 4.185 4.340 -0.109 0.000 0.205 255 L C 2.494 179.457 176.870 0.155 0.000 1.079 255 L CA 1.791 56.704 54.840 0.121 0.000 0.752 255 L CB -0.918 41.147 42.059 0.011 0.000 0.906 255 L HN 0.366 nan 8.230 nan 0.000 0.436 256 H N 0.788 119.846 119.070 -0.021 0.000 2.255 256 H HA -0.162 4.328 4.556 -0.110 0.000 0.290 256 H C -0.685 174.619 175.328 -0.040 0.000 1.087 256 H CA 2.740 58.745 56.048 -0.072 0.000 1.213 256 H CB -1.370 28.265 29.762 -0.212 0.000 1.349 256 H HN 0.250 nan 8.280 nan 0.000 0.487 257 P HA -0.213 nan 4.420 nan 0.000 0.212 257 P C 1.575 178.832 177.300 -0.072 0.000 1.178 257 P CA 1.937 64.939 63.100 -0.163 0.000 0.915 257 P CB -0.792 30.649 31.700 -0.432 0.000 0.788 258 W N 0.575 121.852 121.300 -0.038 0.000 2.290 258 W HA -0.214 4.410 4.660 -0.060 0.000 0.318 258 W C 2.682 179.241 176.519 0.066 0.000 1.248 258 W CA 2.041 59.395 57.345 0.016 0.000 1.263 258 W CB -1.823 27.632 29.460 -0.008 0.000 1.147 258 W HN -0.108 nan 8.180 nan 0.000 0.494 259 V N -1.574 118.499 119.914 0.265 0.000 2.307 259 V HA -0.132 3.923 4.120 -0.109 0.000 0.245 259 V C 2.039 178.249 176.094 0.192 0.000 1.045 259 V CA 2.062 64.475 62.300 0.188 0.000 1.024 259 V CB -1.816 30.058 31.823 0.085 0.000 0.651 259 V HN 0.136 nan 8.190 nan 0.000 0.449 260 A N -1.385 121.558 122.820 0.204 0.000 2.067 260 A HA -0.010 4.245 4.320 -0.109 0.000 0.219 260 A C 1.972 179.735 177.584 0.300 0.000 1.158 260 A CA 1.726 53.916 52.037 0.255 0.000 0.661 260 A CB -0.593 18.605 19.000 0.331 0.000 0.801 260 A HN 0.680 nan 8.150 nan 0.000 0.452 261 Y N -2.271 118.036 120.300 0.012 0.000 2.422 261 Y HA 0.257 4.741 4.550 -0.111 0.000 0.291 261 Y C 1.933 177.822 175.900 -0.017 0.000 1.144 261 Y CA 0.455 58.535 58.100 -0.034 0.000 1.208 261 Y CB -0.361 38.025 38.460 -0.124 0.000 1.195 261 Y HN 0.260 nan 8.280 nan 0.000 0.535 262 L N -0.807 120.534 121.223 0.197 0.000 2.276 262 L HA 0.075 4.349 4.340 -0.109 0.000 0.194 262 L C 1.871 178.846 176.870 0.174 0.000 1.099 262 L CA 1.051 55.995 54.840 0.172 0.000 0.800 262 L CB -0.905 41.314 42.059 0.266 0.000 0.994 262 L HN -0.074 nan 8.230 nan 0.000 0.475 263 I N -0.287 120.405 120.570 0.204 0.000 2.043 263 I HA -0.302 3.803 4.170 -0.109 0.000 0.223 263 I C 2.421 178.629 176.117 0.150 0.000 1.026 263 I CA 1.135 62.539 61.300 0.173 0.000 1.326 263 I CB -1.592 36.506 38.000 0.163 0.000 1.060 263 I HN 0.229 nan 8.210 nan 0.000 0.386 264 L N 1.148 122.440 121.223 0.115 0.000 2.077 264 L HA -0.251 4.024 4.340 -0.109 0.000 0.231 264 L C 0.124 177.054 176.870 0.099 0.000 1.100 264 L CA 3.003 57.879 54.840 0.059 0.000 0.819 264 L CB -2.706 39.374 42.059 0.034 0.000 0.913 264 L HN 0.182 nan 8.230 nan 0.000 0.446 265 P HA -0.187 nan 4.420 nan 0.000 0.213 265 P C 2.241 179.594 177.300 0.087 0.000 1.170 265 P CA 1.292 64.416 63.100 0.041 0.000 0.902 265 P CB -0.042 31.666 31.700 0.013 0.000 0.789 266 L N -1.969 119.329 121.223 0.125 0.000 2.013 266 L HA -0.219 4.055 4.340 -0.109 0.000 0.212 266 L C 2.396 179.392 176.870 0.209 0.000 1.073 266 L CA 1.596 56.542 54.840 0.176 0.000 0.753 266 L CB -0.742 41.421 42.059 0.173 0.000 0.890 266 L HN -0.076 nan 8.230 nan 0.000 0.432 267 F N 0.442 120.421 119.950 0.049 0.000 2.161 267 F HA -0.253 4.207 4.527 -0.112 0.000 0.300 267 F C 2.216 178.004 175.800 -0.020 0.000 1.089 267 F CA 1.392 59.393 58.000 0.002 0.000 1.282 267 F CB -0.399 38.547 39.000 -0.090 0.000 1.010 267 F HN 0.052 nan 8.300 nan 0.000 0.485 268 A N -0.549 122.125 122.820 -0.244 0.000 2.066 268 A HA -0.124 4.130 4.320 -0.109 0.000 0.218 268 A C 1.995 179.471 177.584 -0.180 0.000 1.157 268 A CA 1.073 52.881 52.037 -0.381 0.000 0.670 268 A CB -1.483 17.365 19.000 -0.252 0.000 0.804 268 A HN 0.544 nan 8.150 nan 0.000 0.453 269 F N 0.547 120.405 119.950 -0.154 0.000 2.456 269 F HA 0.190 4.649 4.527 -0.113 0.000 0.298 269 F C 2.130 177.938 175.800 0.013 0.000 1.104 269 F CA 0.696 58.676 58.000 -0.034 0.000 1.435 269 F CB -0.107 38.909 39.000 0.026 0.000 1.078 269 F HN 0.214 nan 8.300 nan 0.000 0.546 270 A N -0.113 122.583 122.820 -0.206 0.000 1.997 270 A HA 0.065 4.320 4.320 -0.109 0.000 0.212 270 A C 1.614 179.019 177.584 -0.298 0.000 1.178 270 A CA 1.177 53.038 52.037 -0.294 0.000 0.698 270 A CB -0.437 18.471 19.000 -0.154 0.000 0.842 270 A HN 0.464 nan 8.150 nan 0.000 0.458 271 N N -0.370 118.083 118.700 -0.413 0.000 2.407 271 N HA 0.225 4.900 4.740 -0.109 0.000 0.182 271 N C 1.484 176.858 175.510 -0.226 0.000 1.079 271 N CA 0.739 53.586 53.050 -0.339 0.000 0.882 271 N CB 0.003 38.188 38.487 -0.503 0.000 1.106 271 N HN 0.325 nan 8.380 nan 0.000 0.461 272 A N 0.781 123.451 122.820 -0.249 0.000 2.168 272 A HA 0.192 4.447 4.320 -0.109 0.000 0.215 272 A C 1.639 179.179 177.584 -0.074 0.000 1.152 272 A CA 0.662 52.619 52.037 -0.133 0.000 0.716 272 A CB -0.774 18.148 19.000 -0.130 0.000 0.794 272 A HN 0.253 nan 8.150 nan 0.000 0.465 273 G N 0.551 109.292 108.800 -0.097 0.000 2.991 273 G HA2 0.341 4.235 3.960 -0.109 0.000 0.262 273 G HA3 0.341 4.235 3.960 -0.109 0.000 0.262 273 G C 0.177 175.019 174.900 -0.097 0.000 0.765 273 G CA 0.192 45.196 45.100 -0.160 0.000 2.051 273 G HN 0.441 nan 8.290 nan 0.000 0.602 274 V N 1.633 121.512 119.914 -0.057 0.000 2.572 274 V HA 0.439 4.493 4.120 -0.109 0.000 0.291 274 V C 0.624 176.684 176.094 -0.055 0.000 1.039 274 V CA -0.336 61.939 62.300 -0.042 0.000 1.055 274 V CB 1.481 33.275 31.823 -0.048 0.000 0.969 274 V HN 0.366 nan 8.190 nan 0.000 0.482 275 S N 5.755 121.430 115.700 -0.043 0.000 2.439 275 S HA 0.367 4.771 4.470 -0.109 0.000 0.282 275 S C 0.513 175.035 174.600 -0.130 0.000 1.170 275 S CA -0.647 57.519 58.200 -0.056 0.000 1.054 275 S CB 0.730 63.911 63.200 -0.032 0.000 0.956 275 S HN 0.763 nan 8.310 nan 0.000 0.490 276 L N 4.101 125.262 121.223 -0.105 0.000 2.388 276 L HA 0.413 4.687 4.340 -0.109 0.000 0.209 276 L C 1.558 178.374 176.870 -0.090 0.000 1.061 276 L CA 0.357 55.124 54.840 -0.120 0.000 0.834 276 L CB -1.428 40.584 42.059 -0.077 0.000 1.029 276 L HN 0.430 nan 8.230 nan 0.000 0.473 277 Q N 1.159 120.923 119.800 -0.060 0.000 3.047 277 Q HA 0.170 4.444 4.340 -0.109 0.000 0.188 277 Q C 1.610 177.581 176.000 -0.048 0.000 1.187 277 Q CA 1.083 56.861 55.803 -0.041 0.000 1.296 277 Q CB -0.661 28.060 28.738 -0.027 0.000 1.368 277 Q HN 0.387 nan 8.270 nan 0.000 0.711 278 G N -0.996 107.785 108.800 -0.032 0.000 5.260 278 G HA2 -0.323 3.572 3.960 -0.109 0.000 0.276 278 G HA3 -0.323 3.572 3.960 -0.109 0.000 0.276 278 G C 0.062 174.948 174.900 -0.023 0.000 1.357 278 G CA 0.476 45.556 45.100 -0.033 0.000 1.008 278 G HN 0.473 nan 8.290 nan 0.000 0.777 279 V N 2.083 121.975 119.914 -0.035 0.000 2.235 279 V HA 0.415 4.469 4.120 -0.109 0.000 0.266 279 V C 1.460 177.547 176.094 -0.013 0.000 1.055 279 V CA 0.684 62.979 62.300 -0.008 0.000 0.844 279 V CB 0.670 32.498 31.823 0.008 0.000 1.097 279 V HN 0.584 nan 8.190 nan 0.000 0.453 280 T N 4.296 118.850 114.554 0.001 0.000 2.848 280 T HA -0.164 4.121 4.350 -0.109 0.000 0.269 280 T C 1.032 175.754 174.700 0.037 0.000 1.081 280 T CA 1.321 63.425 62.100 0.006 0.000 1.125 280 T CB -0.667 68.209 68.868 0.013 0.000 0.848 280 T HN 0.966 nan 8.240 nan 0.000 0.503 281 L N 0.965 122.232 121.223 0.073 0.000 3.760 281 L HA -0.156 4.119 4.340 -0.109 0.000 0.604 281 L C -0.388 176.557 176.870 0.125 0.000 1.108 281 L CA -0.400 54.529 54.840 0.147 0.000 0.941 281 L CB -2.178 40.054 42.059 0.290 0.000 1.244 281 L HN 0.026 nan 8.230 nan 0.000 0.789 282 D N 1.858 122.310 120.400 0.086 0.000 2.351 282 D HA 0.097 4.672 4.640 -0.109 0.000 0.232 282 D C 1.536 177.883 176.300 0.078 0.000 1.275 282 D CA 0.990 55.031 54.000 0.069 0.000 0.882 282 D CB 0.408 41.239 40.800 0.051 0.000 1.221 282 D HN 0.619 nan 8.370 nan 0.000 0.485 283 G N 0.281 109.118 108.800 0.063 0.000 3.569 283 G HA2 -0.324 3.570 3.960 -0.109 0.000 0.224 283 G HA3 -0.324 3.570 3.960 -0.109 0.000 0.224 283 G C 1.491 176.431 174.900 0.067 0.000 1.013 283 G CA 0.947 46.084 45.100 0.062 0.000 0.737 283 G HN 0.462 nan 8.290 nan 0.000 1.230 284 L N 1.056 122.310 121.223 0.052 0.000 2.283 284 L HA -0.118 4.156 4.340 -0.109 0.000 0.217 284 L C 3.159 180.050 176.870 0.035 0.000 1.104 284 L CA 2.408 57.273 54.840 0.042 0.000 0.772 284 L CB -0.798 41.280 42.059 0.032 0.000 0.899 284 L HN 0.466 nan 8.230 nan 0.000 0.439 285 T N -2.411 112.176 114.554 0.056 0.000 2.918 285 T HA -0.198 4.086 4.350 -0.109 0.000 0.271 285 T C 2.011 176.737 174.700 0.045 0.000 1.104 285 T CA 1.370 63.506 62.100 0.061 0.000 1.114 285 T CB -0.172 68.774 68.868 0.129 0.000 0.855 285 T HN 0.507 nan 8.240 nan 0.000 0.518 286 S N 0.282 116.036 115.700 0.090 0.000 2.431 286 S HA 0.146 4.550 4.470 -0.109 0.000 0.210 286 S C 1.945 176.551 174.600 0.010 0.000 1.013 286 S CA -0.120 58.150 58.200 0.115 0.000 0.920 286 S CB -0.376 62.951 63.200 0.212 0.000 0.882 286 S HN 0.390 nan 8.310 nan 0.000 0.567 287 I N 2.091 122.685 120.570 0.040 0.000 2.091 287 I HA -0.186 3.918 4.170 -0.109 0.000 0.239 287 I C 2.531 178.654 176.117 0.009 0.000 1.061 287 I CA 1.510 62.830 61.300 0.032 0.000 1.317 287 I CB -0.645 37.388 38.000 0.054 0.000 1.031 287 I HN 0.380 nan 8.210 nan 0.000 0.401 288 L N 1.773 123.000 121.223 0.006 0.000 2.026 288 L HA -0.157 4.118 4.340 -0.109 0.000 0.231 288 L C -1.327 175.518 176.870 -0.043 0.000 1.095 288 L CA 1.990 56.828 54.840 -0.004 0.000 0.810 288 L CB -2.057 39.992 42.059 -0.017 0.000 0.909 288 L HN 0.057 nan 8.230 nan 0.000 0.444 289 P HA -0.140 nan 4.420 nan 0.000 0.264 289 P C 0.117 177.324 177.300 -0.155 0.000 1.156 289 P CA 0.344 63.300 63.100 -0.241 0.000 0.756 289 P CB -0.009 31.393 31.700 -0.497 0.000 0.764 290 L N 3.499 124.641 121.223 -0.134 0.000 2.510 290 L HA -0.110 4.164 4.340 -0.109 0.000 0.300 290 L C 1.868 178.665 176.870 -0.122 0.000 1.283 290 L CA 1.398 56.204 54.840 -0.057 0.000 0.834 290 L CB -0.638 41.383 42.059 -0.064 0.000 1.085 290 L HN 0.701 nan 8.230 nan 0.000 0.545 291 G N 3.735 112.431 108.800 -0.173 0.000 2.728 291 G HA2 -0.382 3.512 3.960 -0.109 0.000 0.224 291 G HA3 -0.382 3.512 3.960 -0.109 0.000 0.224 291 G C 1.487 176.381 174.900 -0.010 0.000 1.123 291 G CA 0.994 45.830 45.100 -0.440 0.000 0.755 291 G HN 0.767 nan 8.290 nan 0.000 0.622 292 I N 0.235 120.819 120.570 0.025 0.000 2.285 292 I HA -0.217 3.887 4.170 -0.109 0.000 0.254 292 I C 2.097 178.294 176.117 0.134 0.000 1.093 292 I CA 1.701 63.089 61.300 0.148 0.000 1.368 292 I CB -0.244 37.755 38.000 -0.002 0.000 1.054 292 I HN 0.164 nan 8.210 nan 0.000 0.435 293 I N -0.613 119.953 120.570 -0.007 0.000 3.744 293 I HA 0.063 4.167 4.170 -0.109 0.000 0.240 293 I C 2.554 178.630 176.117 -0.067 0.000 1.096 293 I CA 1.201 62.499 61.300 -0.003 0.000 1.558 293 I CB -1.615 36.361 38.000 -0.040 0.000 1.531 293 I HN 0.064 nan 8.210 nan 0.000 0.459 294 A N 1.254 123.998 122.820 -0.127 0.000 1.892 294 A HA -0.170 4.084 4.320 -0.109 0.000 0.218 294 A C 2.323 179.716 177.584 -0.317 0.000 1.188 294 A CA 2.349 54.301 52.037 -0.142 0.000 0.631 294 A CB -1.497 17.474 19.000 -0.048 0.000 0.822 294 A HN 0.496 nan 8.150 nan 0.000 0.447 295 G N 0.139 108.536 108.800 -0.672 0.000 2.476 295 G HA2 -0.240 3.654 3.960 -0.109 0.000 0.218 295 G HA3 -0.240 3.654 3.960 -0.109 0.000 0.218 295 G C 1.488 176.209 174.900 -0.298 0.000 1.164 295 G CA 1.303 46.046 45.100 -0.595 0.000 0.768 295 G HN 0.984 nan 8.290 nan 0.000 0.560 296 L N -1.399 119.501 121.223 -0.539 0.000 2.567 296 L HA 0.503 4.777 4.340 -0.109 0.000 0.225 296 L C 2.153 178.857 176.870 -0.276 0.000 1.119 296 L CA 0.363 54.755 54.840 -0.747 0.000 0.871 296 L CB 0.003 41.566 42.059 -0.828 0.000 1.036 296 L HN 0.181 nan 8.230 nan 0.000 0.459 297 L N -0.334 120.796 121.223 -0.154 0.000 2.509 297 L HA 0.118 4.392 4.340 -0.109 0.000 0.222 297 L C 1.860 178.715 176.870 -0.025 0.000 1.123 297 L CA 0.582 55.393 54.840 -0.049 0.000 0.856 297 L CB 0.424 42.479 42.059 -0.006 0.000 0.985 297 L HN 0.372 nan 8.230 nan 0.000 0.456 298 I N -2.101 118.445 120.570 -0.040 0.000 4.244 298 I HA 0.112 4.216 4.170 -0.109 0.000 0.318 298 I C 2.078 178.204 176.117 0.014 0.000 1.282 298 I CA 0.531 61.846 61.300 0.026 0.000 1.276 298 I CB 0.345 38.410 38.000 0.107 0.000 1.183 298 I HN 0.131 nan 8.210 nan 0.000 0.431 299 G N 1.060 109.834 108.800 -0.044 0.000 2.527 299 G HA2 -0.213 3.682 3.960 -0.109 0.000 0.219 299 G HA3 -0.213 3.682 3.960 -0.109 0.000 0.219 299 G C 1.534 176.412 174.900 -0.036 0.000 1.117 299 G CA 0.691 45.769 45.100 -0.037 0.000 0.759 299 G HN 0.306 nan 8.290 nan 0.000 0.556 300 K N 0.036 120.417 120.400 -0.033 0.000 2.121 300 K HA 0.048 4.303 4.320 -0.109 0.000 0.203 300 K C -0.338 176.282 176.600 0.032 0.000 1.041 300 K CA 0.561 56.850 56.287 0.003 0.000 0.969 300 K CB -0.141 32.362 32.500 0.006 0.000 0.799 300 K HN 0.172 nan 8.250 nan 0.000 0.456 301 P HA -0.071 nan 4.420 nan 0.000 0.225 301 P C 0.737 178.065 177.300 0.046 0.000 1.156 301 P CA 0.979 64.106 63.100 0.045 0.000 0.787 301 P CB 0.277 32.006 31.700 0.047 0.000 0.802 302 L N -0.326 120.920 121.223 0.039 0.000 2.728 302 L HA 0.277 4.551 4.340 -0.109 0.000 0.235 302 L C 1.778 178.650 176.870 0.003 0.000 1.197 302 L CA 0.609 55.468 54.840 0.032 0.000 0.992 302 L CB -0.959 41.127 42.059 0.044 0.000 1.263 302 L HN 0.023 nan 8.230 nan 0.000 0.484 303 G N -1.127 107.675 108.800 0.005 0.000 3.126 303 G HA2 0.122 4.017 3.960 -0.109 0.000 0.224 303 G HA3 0.122 4.017 3.960 -0.109 0.000 0.224 303 G C 1.410 176.263 174.900 -0.077 0.000 1.142 303 G CA -0.055 45.020 45.100 -0.043 0.000 0.759 303 G HN 0.290 nan 8.290 nan 0.000 0.550 304 I N 0.519 121.113 120.570 0.040 0.000 2.400 304 I HA 0.008 4.112 4.170 -0.109 0.000 0.248 304 I C 2.168 178.335 176.117 0.083 0.000 1.109 304 I CA 0.499 61.912 61.300 0.190 0.000 1.425 304 I CB 0.037 38.142 38.000 0.175 0.000 1.094 304 I HN 0.158 nan 8.210 nan 0.000 0.425 305 S N 1.845 117.566 115.700 0.034 0.000 3.612 305 S HA 0.038 4.442 4.470 -0.109 0.000 0.214 305 S C 0.773 175.351 174.600 -0.036 0.000 1.178 305 S CA 0.246 58.471 58.200 0.043 0.000 1.121 305 S CB -0.715 62.495 63.200 0.017 0.000 1.344 305 S HN 0.434 nan 8.310 nan 0.000 0.447 306 L N -0.148 121.024 121.223 -0.086 0.000 2.437 306 L HA 0.343 4.618 4.340 -0.109 0.000 0.188 306 L C 0.996 177.817 176.870 -0.082 0.000 1.123 306 L CA 0.050 54.770 54.840 -0.200 0.000 0.981 306 L CB -0.358 41.391 42.059 -0.518 0.000 1.935 306 L HN 0.371 nan 8.230 nan 0.000 0.494 307 F N 1.477 121.519 119.950 0.153 0.000 2.102 307 F HA -0.090 4.371 4.527 -0.110 0.000 0.298 307 F C 1.994 177.919 175.800 0.208 0.000 1.105 307 F CA 0.879 58.979 58.000 0.167 0.000 1.239 307 F CB -1.131 37.947 39.000 0.131 0.000 0.991 307 F HN 0.117 nan 8.300 nan 0.000 0.474 308 C N 1.299 120.835 119.300 0.393 0.000 3.479 308 C HA -0.039 4.355 4.460 -0.109 0.000 0.546 308 C C 1.136 176.344 174.990 0.363 0.000 1.207 308 C CA -0.347 58.855 59.018 0.306 0.000 1.334 308 C CB -2.425 25.466 27.740 0.251 0.000 1.611 308 C HN 0.779 nan 8.230 nan 0.000 0.640 309 W N -1.291 120.076 121.300 0.110 0.000 0.699 309 W HA 0.034 4.629 4.660 -0.110 0.000 0.135 309 W C 0.221 176.787 176.519 0.079 0.000 0.595 309 W CA -0.011 57.377 57.345 0.072 0.000 0.323 309 W CB -0.499 28.980 29.460 0.032 0.000 0.608 309 W HN 0.147 nan 8.180 nan 0.000 0.357 310 L N 0.598 122.026 121.223 0.342 0.000 2.547 310 L HA 0.323 4.598 4.340 -0.109 0.000 0.218 310 L C 2.404 179.446 176.870 0.287 0.000 1.048 310 L CA 1.638 56.641 54.840 0.271 0.000 0.859 310 L CB -1.216 40.968 42.059 0.208 0.000 1.128 310 L HN -0.007 nan 8.230 nan 0.000 0.483 311 A N -0.807 122.239 122.820 0.377 0.000 2.072 311 A HA -0.019 4.236 4.320 -0.109 0.000 0.216 311 A C 2.001 179.855 177.584 0.449 0.000 1.156 311 A CA 0.694 53.060 52.037 0.549 0.000 0.701 311 A CB -0.052 19.287 19.000 0.565 0.000 0.816 311 A HN 0.242 nan 8.150 nan 0.000 0.458 312 L N -0.694 120.692 121.223 0.273 0.000 2.298 312 L HA 0.117 4.391 4.340 -0.109 0.000 0.209 312 L C 2.012 178.914 176.870 0.054 0.000 1.084 312 L CA 0.926 55.849 54.840 0.138 0.000 0.816 312 L CB -0.653 41.471 42.059 0.108 0.000 0.967 312 L HN 0.402 nan 8.230 nan 0.000 0.460 313 R N 1.046 121.568 120.500 0.037 0.000 2.387 313 R HA -0.066 4.208 4.340 -0.109 0.000 0.203 313 R C 0.109 176.446 176.300 0.063 0.000 1.121 313 R CA 0.262 56.344 56.100 -0.031 0.000 1.129 313 R CB -0.557 29.701 30.300 -0.070 0.000 0.905 313 R HN 0.365 nan 8.270 nan 0.000 0.477 314 L N 1.329 122.615 121.223 0.104 0.000 3.084 314 L HA 0.230 4.504 4.340 -0.109 0.000 0.238 314 L C 0.223 177.122 176.870 0.049 0.000 1.327 314 L CA -0.228 54.717 54.840 0.175 0.000 1.094 314 L CB 0.315 42.495 42.059 0.202 0.000 1.477 314 L HN -0.153 nan 8.230 nan 0.000 0.514 315 K N 1.033 121.432 120.400 -0.001 0.000 3.045 315 K HA 0.370 4.624 4.320 -0.109 0.000 0.214 315 K C 0.365 176.923 176.600 -0.071 0.000 1.213 315 K CA 0.137 56.387 56.287 -0.062 0.000 1.111 315 K CB 0.088 32.548 32.500 -0.066 0.000 1.454 315 K HN 0.318 nan 8.250 nan 0.000 0.498 316 L N -0.987 120.173 121.223 -0.106 0.000 2.953 316 L HA 0.443 4.717 4.340 -0.109 0.000 0.258 316 L C 0.325 177.010 176.870 -0.308 0.000 1.100 316 L CA 0.244 54.995 54.840 -0.147 0.000 0.971 316 L CB 0.887 42.920 42.059 -0.042 0.000 1.474 316 L HN 0.304 nan 8.230 nan 0.000 0.540 317 A N -0.162 122.337 122.820 -0.535 0.000 2.199 317 A HA 0.119 4.374 4.320 -0.109 0.000 0.226 317 A C -0.731 176.451 177.584 -0.671 0.000 2.886 317 A CA -0.575 51.144 52.037 -0.529 0.000 1.837 317 A CB -1.274 17.487 19.000 -0.398 0.000 0.196 317 A HN 0.267 nan 8.150 nan 0.000 0.751 318 H N 0.575 119.597 119.070 -0.080 0.000 2.887 318 H HA 0.491 4.981 4.556 -0.109 0.000 0.300 318 H C -0.513 174.673 175.328 -0.236 0.000 1.038 318 H CA -0.789 55.196 56.048 -0.105 0.000 1.352 318 H CB 0.875 30.604 29.762 -0.055 0.000 1.473 318 H HN 0.269 nan 8.280 nan 0.000 0.503 319 L N 4.319 125.477 121.223 -0.108 0.000 2.483 319 L HA 0.065 4.340 4.340 -0.109 0.000 0.276 319 L C -0.845 175.844 176.870 -0.302 0.000 1.213 319 L CA -0.864 53.874 54.840 -0.171 0.000 0.843 319 L CB 0.182 42.191 42.059 -0.082 0.000 1.107 319 L HN 0.364 nan 8.230 nan 0.000 0.487 320 P HA -0.078 nan 4.420 nan 0.000 0.217 320 P C -0.723 176.503 177.300 -0.124 0.000 1.151 320 P CA 0.565 63.466 63.100 -0.332 0.000 0.828 320 P CB 0.219 31.812 31.700 -0.178 0.000 0.788 321 E N -2.183 117.983 120.200 -0.056 0.000 2.631 321 E HA -0.085 4.200 4.350 -0.109 0.000 0.228 321 E C 0.568 177.175 176.600 0.012 0.000 1.220 321 E CA 0.595 56.996 56.400 0.001 0.000 0.756 321 E CB -2.325 27.399 29.700 0.040 0.000 1.168 321 E HN 0.454 nan 8.360 nan 0.000 0.426 322 G N 1.192 110.002 108.800 0.016 0.000 2.361 322 G HA2 -0.429 3.465 3.960 -0.109 0.000 0.294 322 G HA3 -0.429 3.465 3.960 -0.109 0.000 0.294 322 G C 0.915 175.823 174.900 0.014 0.000 1.004 322 G CA 2.107 47.219 45.100 0.021 0.000 0.870 322 G HN 0.835 nan 8.290 nan 0.000 0.510 323 T N -3.278 111.287 114.554 0.018 0.000 5.193 323 T HA 0.497 4.781 4.350 -0.109 0.000 0.380 323 T C 1.414 176.109 174.700 -0.009 0.000 1.047 323 T CA 1.836 63.943 62.100 0.011 0.000 0.901 323 T CB 0.337 69.209 68.868 0.006 0.000 1.613 323 T HN 1.213 nan 8.240 nan 0.000 0.435 324 T N -2.869 111.691 114.554 0.010 0.000 3.855 324 T HA 0.352 4.637 4.350 -0.109 0.000 0.313 324 T C 0.385 175.102 174.700 0.028 0.000 0.938 324 T CA -0.721 61.324 62.100 -0.091 0.000 1.011 324 T CB -1.222 67.612 68.868 -0.056 0.000 1.188 324 T HN 0.753 nan 8.240 nan 0.000 0.477 325 Y N 1.238 121.539 120.300 0.003 0.000 2.887 325 Y HA -0.440 4.045 4.550 -0.110 0.000 0.467 325 Y C 1.796 177.719 175.900 0.039 0.000 1.191 325 Y CA 0.494 58.601 58.100 0.011 0.000 2.539 325 Y CB -1.098 37.374 38.460 0.019 0.000 1.225 325 Y HN 0.264 nan 8.280 nan 0.000 0.630 326 Q N 0.870 120.839 119.800 0.282 0.000 2.561 326 Q HA -0.213 4.061 4.340 -0.109 0.000 0.217 326 Q C 1.545 177.659 176.000 0.189 0.000 0.980 326 Q CA 1.217 57.143 55.803 0.205 0.000 0.927 326 Q CB -0.211 28.656 28.738 0.214 0.000 0.980 326 Q HN 0.373 nan 8.270 nan 0.000 0.525 327 Q N 0.370 120.269 119.800 0.166 0.000 2.415 327 Q HA -0.030 4.244 4.340 -0.109 0.000 0.206 327 Q C 1.317 177.364 176.000 0.078 0.000 0.946 327 Q CA 0.024 55.902 55.803 0.126 0.000 0.951 327 Q CB 0.306 29.099 28.738 0.091 0.000 1.026 327 Q HN 0.326 nan 8.270 nan 0.000 0.510 328 I N 0.223 120.845 120.570 0.086 0.000 2.867 328 I HA -0.116 3.988 4.170 -0.109 0.000 0.265 328 I C 1.920 178.054 176.117 0.028 0.000 1.162 328 I CA 0.662 62.005 61.300 0.071 0.000 1.471 328 I CB 0.089 38.153 38.000 0.106 0.000 1.123 328 I HN 0.385 nan 8.210 nan 0.000 0.440 329 M N -1.324 118.293 119.600 0.029 0.000 2.446 329 M HA -0.055 4.360 4.480 -0.109 0.000 0.263 329 M C 1.249 177.436 176.300 -0.187 0.000 1.066 329 M CA 1.601 56.887 55.300 -0.024 0.000 1.087 329 M CB -0.613 31.991 32.600 0.006 0.000 1.406 329 M HN -0.029 nan 8.290 nan 0.000 0.459 330 V N 0.015 119.796 119.914 -0.222 0.000 3.129 330 V HA -0.072 3.983 4.120 -0.109 0.000 0.259 330 V C 2.405 178.391 176.094 -0.179 0.000 1.116 330 V CA 0.721 62.825 62.300 -0.326 0.000 1.127 330 V CB -0.240 31.427 31.823 -0.259 0.000 0.742 330 V HN 0.436 nan 8.190 nan 0.000 0.474 331 V N 1.335 121.173 119.914 -0.128 0.000 2.283 331 V HA -0.082 3.972 4.120 -0.109 0.000 0.243 331 V C 2.655 178.605 176.094 -0.240 0.000 1.039 331 V CA 2.074 64.298 62.300 -0.128 0.000 1.016 331 V CB -1.314 30.479 31.823 -0.050 0.000 0.650 331 V HN 0.574 nan 8.190 nan 0.000 0.449 332 G N -0.466 108.109 108.800 -0.377 0.000 2.615 332 G HA2 -0.167 3.727 3.960 -0.109 0.000 0.213 332 G HA3 -0.167 3.727 3.960 -0.109 0.000 0.213 332 G C 1.387 176.322 174.900 0.059 0.000 1.135 332 G CA 0.668 45.468 45.100 -0.500 0.000 0.772 332 G HN 0.529 nan 8.290 nan 0.000 0.542 333 I N -0.472 120.067 120.570 -0.053 0.000 2.585 333 I HA 0.067 4.171 4.170 -0.109 0.000 0.254 333 I C 2.393 178.503 176.117 -0.011 0.000 1.129 333 I CA 0.281 61.565 61.300 -0.027 0.000 1.455 333 I CB -0.033 37.892 38.000 -0.127 0.000 1.111 333 I HN 0.099 nan 8.210 nan 0.000 0.433 334 L N 0.119 121.313 121.223 -0.049 0.000 2.217 334 L HA -0.146 4.128 4.340 -0.109 0.000 0.211 334 L C 1.847 178.712 176.870 -0.007 0.000 1.107 334 L CA 0.637 55.447 54.840 -0.049 0.000 0.783 334 L CB -0.519 41.494 42.059 -0.077 0.000 0.919 334 L HN 0.335 nan 8.230 nan 0.000 0.442 335 C N 1.039 120.342 119.300 0.007 0.000 2.428 335 C HA 0.139 4.534 4.460 -0.109 0.000 0.347 335 C C 1.796 176.866 174.990 0.132 0.000 1.345 335 C CA 0.411 59.473 59.018 0.074 0.000 1.586 335 C CB -2.033 25.774 27.740 0.111 0.000 1.638 335 C HN 0.603 nan 8.230 nan 0.000 0.597 336 G N 0.279 109.135 108.800 0.093 0.000 3.735 336 G HA2 0.367 4.261 3.960 -0.109 0.000 0.283 336 G HA3 0.367 4.261 3.960 -0.109 0.000 0.283 336 G C 0.406 175.356 174.900 0.083 0.000 1.007 336 G CA -0.059 45.095 45.100 0.089 0.000 0.821 336 G HN 0.666 nan 8.290 nan 0.000 0.505 337 I N -2.427 118.206 120.570 0.105 0.000 2.934 337 I HA 0.479 4.583 4.170 -0.109 0.000 0.312 337 I C 1.043 177.304 176.117 0.240 0.000 1.342 337 I CA -0.875 60.521 61.300 0.160 0.000 0.946 337 I CB 0.943 39.034 38.000 0.151 0.000 2.034 337 I HN -0.091 nan 8.210 nan 0.000 0.604 338 G N 1.665 110.584 108.800 0.199 0.000 2.653 338 G HA2 -0.161 3.734 3.960 -0.109 0.000 0.212 338 G HA3 -0.161 3.734 3.960 -0.109 0.000 0.212 338 G C 0.861 175.930 174.900 0.281 0.000 1.138 338 G CA 0.121 45.343 45.100 0.204 0.000 0.782 338 G HN 0.720 nan 8.290 nan 0.000 0.535 339 F N 1.585 121.607 119.950 0.120 0.000 3.244 339 F HA -0.481 3.982 4.527 -0.106 0.000 0.299 339 F C 2.932 178.784 175.800 0.086 0.000 1.435 339 F CA 2.700 60.753 58.000 0.087 0.000 1.470 339 F CB -0.712 38.326 39.000 0.063 0.000 0.711 339 F HN 0.320 nan 8.300 nan 0.000 0.607 340 T N -0.323 114.076 114.554 -0.259 0.000 2.684 340 T HA -0.281 4.004 4.350 -0.109 0.000 0.267 340 T C 1.690 176.450 174.700 0.100 0.000 1.036 340 T CA 1.980 63.968 62.100 -0.187 0.000 1.148 340 T CB -0.479 68.270 68.868 -0.198 0.000 0.863 340 T HN 0.437 nan 8.240 nan 0.000 0.436 341 M N 1.637 121.268 119.600 0.052 0.000 2.144 341 M HA -0.056 4.359 4.480 -0.109 0.000 0.260 341 M C 2.558 178.978 176.300 0.200 0.000 1.067 341 M CA 1.370 56.731 55.300 0.102 0.000 1.095 341 M CB -1.577 31.085 32.600 0.103 0.000 1.365 341 M HN 0.403 nan 8.290 nan 0.000 0.406 342 S N 0.326 116.128 115.700 0.170 0.000 2.348 342 S HA 0.052 4.456 4.470 -0.109 0.000 0.219 342 S C 1.968 176.656 174.600 0.147 0.000 1.033 342 S CA 0.718 59.003 58.200 0.141 0.000 0.974 342 S CB -0.162 63.115 63.200 0.129 0.000 0.868 342 S HN 0.415 nan 8.310 nan 0.000 0.459 343 I N 1.029 121.699 120.570 0.166 0.000 2.229 343 I HA -0.289 3.815 4.170 -0.109 0.000 0.250 343 I C 2.158 178.418 176.117 0.238 0.000 1.096 343 I CA 1.618 63.014 61.300 0.160 0.000 1.358 343 I CB -0.359 37.693 38.000 0.087 0.000 1.047 343 I HN 0.249 nan 8.210 nan 0.000 0.422 344 F N 1.700 121.756 119.950 0.177 0.000 2.074 344 F HA -0.160 4.303 4.527 -0.107 0.000 0.293 344 F C 2.322 178.141 175.800 0.031 0.000 1.116 344 F CA 1.484 59.577 58.000 0.156 0.000 1.212 344 F CB -0.350 38.652 39.000 0.003 0.000 0.998 344 F HN -0.150 nan 8.300 nan 0.000 0.471 345 I N 1.115 121.590 120.570 -0.158 0.000 2.657 345 I HA -0.266 3.838 4.170 -0.109 0.000 0.261 345 I C 2.508 178.461 176.117 -0.273 0.000 1.212 345 I CA 1.352 62.466 61.300 -0.309 0.000 1.453 345 I CB -2.293 35.651 38.000 -0.093 0.000 1.092 345 I HN 0.318 nan 8.210 nan 0.000 0.452 346 A N 0.892 123.634 122.820 -0.130 0.000 1.898 346 A HA -0.122 4.132 4.320 -0.109 0.000 0.214 346 A C 2.512 180.037 177.584 -0.098 0.000 1.183 346 A CA 1.510 53.509 52.037 -0.064 0.000 0.622 346 A CB -0.597 18.466 19.000 0.105 0.000 0.824 346 A HN 0.509 nan 8.150 nan 0.000 0.444 347 S N 0.111 115.752 115.700 -0.099 0.000 2.402 347 S HA -0.069 4.335 4.470 -0.109 0.000 0.229 347 S C 1.895 176.363 174.600 -0.219 0.000 1.021 347 S CA 1.307 59.458 58.200 -0.081 0.000 0.974 347 S CB -0.682 62.503 63.200 -0.025 0.000 0.800 347 S HN 0.419 nan 8.310 nan 0.000 0.484 348 L N 1.312 122.286 121.223 -0.414 0.000 2.017 348 L HA -0.039 4.235 4.340 -0.109 0.000 0.208 348 L C 3.245 179.884 176.870 -0.386 0.000 1.073 348 L CA 1.285 55.850 54.840 -0.458 0.000 0.745 348 L CB -0.872 40.810 42.059 -0.630 0.000 0.894 348 L HN 0.482 nan 8.230 nan 0.000 0.432 349 A N -0.395 122.142 122.820 -0.472 0.000 1.902 349 A HA -0.157 4.097 4.320 -0.109 0.000 0.217 349 A C 1.652 178.833 177.584 -0.672 0.000 1.181 349 A CA 1.733 53.378 52.037 -0.655 0.000 0.623 349 A CB -0.372 18.030 19.000 -0.997 0.000 0.818 349 A HN 0.303 nan 8.150 nan 0.000 0.443 350 F N -2.466 117.466 119.950 -0.031 0.000 2.376 350 F HA 0.462 4.923 4.527 -0.109 0.000 0.234 350 F C 2.430 178.203 175.800 -0.045 0.000 1.010 350 F CA 0.160 58.151 58.000 -0.015 0.000 1.100 350 F CB -1.159 37.849 39.000 0.014 0.000 1.360 350 F HN 0.349 nan 8.300 nan 0.000 0.649 351 G N 0.428 109.333 108.800 0.174 0.000 3.847 351 G HA2 -0.426 3.468 3.960 -0.109 0.000 0.360 351 G HA3 -0.426 3.468 3.960 -0.109 0.000 0.360 351 G C 1.620 176.529 174.900 0.016 0.000 1.945 351 G CA 1.643 46.773 45.100 0.051 0.000 2.104 351 G HN 0.399 nan 8.290 nan 0.000 0.891 352 S N -0.489 115.203 115.700 -0.013 0.000 2.486 352 S HA 0.429 4.834 4.470 -0.109 0.000 0.220 352 S C 0.779 175.378 174.600 -0.001 0.000 1.011 352 S CA 0.664 58.845 58.200 -0.032 0.000 0.921 352 S CB 0.416 63.570 63.200 -0.077 0.000 0.785 352 S HN 0.535 nan 8.310 nan 0.000 0.517 353 V N 2.487 122.426 119.914 0.042 0.000 2.612 353 V HA 0.307 4.362 4.120 -0.109 0.000 0.301 353 V C 0.006 176.170 176.094 0.117 0.000 1.046 353 V CA -1.129 61.215 62.300 0.073 0.000 0.946 353 V CB 1.310 33.191 31.823 0.096 0.000 1.003 353 V HN 0.177 nan 8.190 nan 0.000 0.459 354 D N 4.573 125.017 120.400 0.072 0.000 6.372 354 D HA -0.135 4.440 4.640 -0.109 0.000 0.176 354 D C -1.997 174.309 176.300 0.010 0.000 1.233 354 D CA 0.245 54.264 54.000 0.032 0.000 0.829 354 D CB 0.351 41.162 40.800 0.017 0.000 1.370 354 D HN 0.459 nan 8.370 nan 0.000 0.761 355 P HA 0.274 nan 4.420 nan 0.000 0.198 355 P C -0.428 176.858 177.300 -0.024 0.000 1.881 355 P CA -0.240 62.865 63.100 0.008 0.000 1.084 355 P CB 0.531 32.251 31.700 0.033 0.000 1.818 356 E N 0.300 120.472 120.200 -0.046 0.000 2.535 356 E HA 0.073 4.357 4.350 -0.109 0.000 0.216 356 E C 1.141 177.739 176.600 -0.003 0.000 0.845 356 E CA 0.182 56.563 56.400 -0.030 0.000 1.306 356 E CB -0.115 29.578 29.700 -0.013 0.000 1.291 356 E HN 0.164 nan 8.360 nan 0.000 0.635 357 L N -0.626 120.578 121.223 -0.032 0.000 2.611 357 L HA 0.425 4.700 4.340 -0.109 0.000 0.229 357 L C 1.436 178.268 176.870 -0.064 0.000 1.137 357 L CA 0.606 55.477 54.840 0.050 0.000 0.901 357 L CB -0.263 41.715 42.059 -0.135 0.000 1.098 357 L HN 0.030 nan 8.230 nan 0.000 0.456 358 I N 0.031 120.557 120.570 -0.074 0.000 2.852 358 I HA -0.076 4.028 4.170 -0.109 0.000 0.264 358 I C 2.144 178.282 176.117 0.035 0.000 1.179 358 I CA 0.470 61.788 61.300 0.029 0.000 1.480 358 I CB 0.026 38.084 38.000 0.096 0.000 1.111 358 I HN 0.534 nan 8.210 nan 0.000 0.441 359 N N 0.221 118.883 118.700 -0.063 0.000 2.512 359 N HA -0.178 4.496 4.740 -0.109 0.000 0.183 359 N C 1.528 176.892 175.510 -0.244 0.000 1.073 359 N CA 0.906 53.858 53.050 -0.164 0.000 0.911 359 N CB -0.001 38.325 38.487 -0.267 0.000 0.964 359 N HN 0.449 nan 8.380 nan 0.000 0.447 360 W N 0.999 122.289 121.300 -0.016 0.000 2.560 360 W HA 0.208 4.803 4.660 -0.109 0.000 0.303 360 W C 2.668 179.200 176.519 0.020 0.000 1.151 360 W CA 0.898 58.237 57.345 -0.010 0.000 1.426 360 W CB -0.562 28.874 29.460 -0.040 0.000 1.135 360 W HN 0.004 nan 8.180 nan 0.000 0.522 361 A N 0.704 123.700 122.820 0.293 0.000 1.915 361 A HA -0.335 3.919 4.320 -0.109 0.000 0.220 361 A C 1.765 179.456 177.584 0.178 0.000 1.198 361 A CA 2.582 54.766 52.037 0.245 0.000 0.647 361 A CB -0.894 18.296 19.000 0.317 0.000 0.825 361 A HN 0.229 nan 8.150 nan 0.000 0.456 362 K N -0.467 120.015 120.400 0.136 0.000 2.020 362 K HA -0.093 4.161 4.320 -0.109 0.000 0.212 362 K C 1.878 178.536 176.600 0.097 0.000 1.050 362 K CA 1.670 58.015 56.287 0.097 0.000 0.929 362 K CB -0.539 31.988 32.500 0.043 0.000 0.714 362 K HN 0.514 nan 8.250 nan 0.000 0.443 363 L N -0.674 120.596 121.223 0.077 0.000 1.970 363 L HA -0.204 4.070 4.340 -0.109 0.000 0.212 363 L C 2.412 179.358 176.870 0.127 0.000 1.071 363 L CA 1.766 56.658 54.840 0.087 0.000 0.751 363 L CB -1.121 40.987 42.059 0.082 0.000 0.889 363 L HN 0.489 nan 8.230 nan 0.000 0.432 364 G N 1.064 109.965 108.800 0.169 0.000 2.529 364 G HA2 -0.314 3.581 3.960 -0.109 0.000 0.219 364 G HA3 -0.314 3.581 3.960 -0.109 0.000 0.219 364 G C 1.347 176.294 174.900 0.079 0.000 1.177 364 G CA 1.252 46.424 45.100 0.121 0.000 0.773 364 G HN 0.612 nan 8.290 nan 0.000 0.573 365 I N -1.573 119.051 120.570 0.090 0.000 3.605 365 I HA 0.348 4.452 4.170 -0.109 0.000 0.301 365 I C 1.735 177.931 176.117 0.132 0.000 1.267 365 I CA 0.255 61.610 61.300 0.092 0.000 1.236 365 I CB 0.108 38.171 38.000 0.106 0.000 1.010 365 I HN 0.113 nan 8.210 nan 0.000 0.491 366 L N -0.563 120.729 121.223 0.115 0.000 2.526 366 L HA 0.266 4.541 4.340 -0.109 0.000 0.210 366 L C 1.981 178.885 176.870 0.057 0.000 1.048 366 L CA 0.983 55.887 54.840 0.108 0.000 0.852 366 L CB 0.102 42.228 42.059 0.111 0.000 1.128 366 L HN 0.050 nan 8.230 nan 0.000 0.482 367 V N 0.053 120.005 119.914 0.063 0.000 2.232 367 V HA -0.111 3.944 4.120 -0.109 0.000 0.239 367 V C 2.494 178.615 176.094 0.045 0.000 1.040 367 V CA 1.973 64.305 62.300 0.052 0.000 0.996 367 V CB -1.315 30.547 31.823 0.065 0.000 0.638 367 V HN 0.528 nan 8.190 nan 0.000 0.453 368 G N -1.173 107.655 108.800 0.046 0.000 2.562 368 G HA2 -0.353 3.541 3.960 -0.109 0.000 0.223 368 G HA3 -0.353 3.541 3.960 -0.109 0.000 0.223 368 G C 1.904 176.828 174.900 0.041 0.000 1.102 368 G CA 1.609 46.731 45.100 0.038 0.000 0.742 368 G HN 0.477 nan 8.290 nan 0.000 0.587 369 S N 0.020 115.748 115.700 0.048 0.000 2.335 369 S HA -0.006 4.398 4.470 -0.109 0.000 0.217 369 S C 2.418 177.030 174.600 0.021 0.000 1.032 369 S CA 0.955 59.185 58.200 0.050 0.000 0.985 369 S CB -0.237 63.002 63.200 0.066 0.000 0.896 369 S HN 0.390 nan 8.310 nan 0.000 0.445 370 I N 1.093 121.663 120.570 -0.000 0.000 2.226 370 I HA -0.065 4.039 4.170 -0.109 0.000 0.245 370 I C 1.201 177.327 176.117 0.015 0.000 1.100 370 I CA 0.762 62.060 61.300 -0.003 0.000 1.374 370 I CB -0.439 37.556 38.000 -0.008 0.000 1.057 370 I HN 0.136 nan 8.210 nan 0.000 0.413 371 S N 0.546 116.263 115.700 0.028 0.000 3.864 371 S HA 0.144 4.549 4.470 -0.109 0.000 0.202 371 S C 0.915 175.540 174.600 0.042 0.000 1.402 371 S CA 0.287 58.511 58.200 0.040 0.000 1.072 371 S CB -0.131 63.096 63.200 0.045 0.000 1.383 371 S HN 0.458 nan 8.310 nan 0.000 0.458 372 S N -0.551 115.169 115.700 0.033 0.000 2.848 372 S HA 0.159 4.564 4.470 -0.109 0.000 0.163 372 S C 1.082 175.684 174.600 0.005 0.000 0.810 372 S CA 0.341 58.558 58.200 0.029 0.000 1.607 372 S CB -0.740 62.479 63.200 0.032 0.000 1.189 372 S HN 0.514 nan 8.310 nan 0.000 0.610 373 A N 0.862 123.674 122.820 -0.014 0.000 2.169 373 A HA 0.499 4.753 4.320 -0.109 0.000 0.210 373 A C 1.655 179.224 177.584 -0.025 0.000 1.168 373 A CA 1.164 53.147 52.037 -0.089 0.000 0.813 373 A CB -0.143 18.765 19.000 -0.153 0.000 0.861 373 A HN 1.137 nan 8.150 nan 0.000 0.481 374 V N -4.231 115.719 119.914 0.059 0.000 3.219 374 V HA 0.251 4.305 4.120 -0.109 0.000 0.240 374 V C 1.530 177.721 176.094 0.161 0.000 1.222 374 V CA 0.301 62.703 62.300 0.170 0.000 1.181 374 V CB -0.627 31.284 31.823 0.147 0.000 0.941 374 V HN 0.108 nan 8.190 nan 0.000 0.471 375 I N 2.882 123.520 120.570 0.113 0.000 3.454 375 I HA 0.249 4.353 4.170 -0.109 0.000 0.297 375 I C 1.735 177.927 176.117 0.125 0.000 1.298 375 I CA 1.419 62.794 61.300 0.125 0.000 1.297 375 I CB -0.466 37.595 38.000 0.101 0.000 1.017 375 I HN 0.509 nan 8.210 nan 0.000 0.528 376 G N -2.088 106.777 108.800 0.109 0.000 3.102 376 G HA2 -0.101 3.793 3.960 -0.109 0.000 0.204 376 G HA3 -0.101 3.793 3.960 -0.109 0.000 0.204 376 G C 1.088 176.058 174.900 0.115 0.000 1.155 376 G CA -0.091 45.037 45.100 0.047 0.000 0.931 376 G HN 0.263 nan 8.290 nan 0.000 0.691 377 Y N 3.075 123.384 120.300 0.015 0.000 2.177 377 Y HA -0.009 4.476 4.550 -0.108 0.000 0.291 377 Y C 2.852 178.794 175.900 0.069 0.000 1.117 377 Y CA 1.834 59.940 58.100 0.009 0.000 1.114 377 Y CB -0.463 37.981 38.460 -0.027 0.000 1.017 377 Y HN 0.193 nan 8.280 nan 0.000 0.505 378 S N 1.114 116.678 115.700 -0.227 0.000 2.353 378 S HA -0.287 4.117 4.470 -0.109 0.000 0.222 378 S C 2.066 176.634 174.600 -0.054 0.000 1.035 378 S CA 1.310 59.324 58.200 -0.311 0.000 1.025 378 S CB -1.771 61.363 63.200 -0.111 0.000 0.902 378 S HN 0.746 nan 8.310 nan 0.000 0.440 379 W N 2.186 123.422 121.300 -0.106 0.000 2.292 379 W HA -0.037 4.557 4.660 -0.109 0.000 0.304 379 W C 1.158 177.640 176.519 -0.061 0.000 1.228 379 W CA 1.013 58.325 57.345 -0.055 0.000 1.241 379 W CB -0.691 28.765 29.460 -0.007 0.000 1.142 379 W HN 0.401 nan 8.180 nan 0.000 0.520 380 L N 1.848 123.228 121.223 0.261 0.000 2.923 380 L HA 0.199 4.473 4.340 -0.109 0.000 0.231 380 L C 1.513 178.396 176.870 0.021 0.000 1.300 380 L CA 0.094 55.032 54.840 0.163 0.000 1.184 380 L CB -0.273 41.858 42.059 0.120 0.000 1.511 380 L HN -0.094 nan 8.230 nan 0.000 0.448 381 R N -0.936 119.541 120.500 -0.039 0.000 2.773 381 R HA 0.032 4.307 4.340 -0.109 0.000 0.196 381 R C 1.461 177.725 176.300 -0.060 0.000 0.938 381 R CA 0.979 57.017 56.100 -0.102 0.000 1.265 381 R CB 0.420 30.554 30.300 -0.277 0.000 1.668 381 R HN 0.351 nan 8.270 nan 0.000 0.583 382 V N -0.538 119.344 119.914 -0.054 0.000 3.306 382 V HA 0.159 4.214 4.120 -0.109 0.000 0.264 382 V C 1.732 177.808 176.094 -0.030 0.000 1.149 382 V CA 0.606 62.873 62.300 -0.055 0.000 1.143 382 V CB -0.315 31.454 31.823 -0.089 0.000 0.767 382 V HN 0.123 nan 8.190 nan 0.000 0.476 383 R N -0.026 120.478 120.500 0.008 0.000 2.237 383 R HA 0.317 4.591 4.340 -0.109 0.000 0.219 383 R C 0.264 176.569 176.300 0.008 0.000 1.080 383 R CA 0.708 56.825 56.100 0.028 0.000 0.995 383 R CB -0.247 30.102 30.300 0.082 0.000 0.875 383 R HN 0.530 nan 8.270 nan 0.000 0.462 384 L N 0.000 121.223 121.223 0.000 0.000 2.949 384 L HA 0.000 4.274 4.340 -0.109 0.000 0.249 384 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 384 L CB 0.000 42.060 42.059 0.001 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502