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_B 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 1.846 117.570 115.700 0.040 0.000 2.517 10 S HA 0.138 4.543 4.470 -0.109 0.000 0.214 10 S C 0.766 175.423 174.600 0.095 0.000 0.991 10 S CA 0.154 58.397 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 0.429 nan 8.310 nan 0.000 0.513 11 D N 2.393 122.833 120.400 0.067 0.000 2.178 11 D HA -0.055 4.519 4.640 -0.109 0.000 0.201 11 D C 1.863 178.210 176.300 0.078 0.000 0.980 11 D CA 1.077 55.125 54.000 0.080 0.000 0.842 11 D CB -0.038 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 0.280 123.132 122.820 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 0.768 52.827 52.037 0.036 0.000 0.697 12 A CB -0.241 18.772 19.000 0.022 0.000 0.827 12 A HN 0.104 nan 8.150 nan 0.000 0.457 13 S N -0.105 115.607 115.700 0.021 0.000 2.392 13 S HA -0.155 4.250 4.470 -0.109 0.000 0.232 13 S C 1.961 176.492 174.600 -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 0.436 109.168 108.800 -0.113 0.000 2.433 14 G HA2 -0.059 3.835 3.960 -0.109 0.000 0.216 14 G HA3 -0.059 3.835 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 0.915 45.893 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 3.631 3.960 -0.109 0.000 0.219 15 G HA3 -0.264 3.631 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 46.402 45.100 0.130 0.000 0.767 15 G HN 0.314 nan 8.290 nan 0.000 0.571 16 I N 0.557 121.135 120.570 0.012 0.000 2.202 16 I HA -0.031 4.073 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 0.089 61.383 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 37.818 38.000 -0.255 0.000 1.064 17 I HN 0.182 nan 8.210 nan 0.000 0.414 18 L N 0.466 121.633 121.223 -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 -0.153 120.392 120.570 -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 1.415 62.696 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 -0.226 120.337 120.570 -0.011 0.000 2.394 20 I HA -0.252 3.852 4.170 -0.109 0.000 0.251 20 I C 2.504 178.627 176.117 0.010 0.000 1.136 20 I CA 0.999 62.294 61.300 -0.010 0.000 1.425 20 I CB -0.585 37.395 38.000 -0.033 0.000 1.079 20 I HN 0.268 nan 8.210 nan 0.000 0.425 21 A N 1.058 123.887 122.820 0.016 0.000 1.835 21 A HA -0.176 4.079 4.320 -0.109 0.000 0.215 21 A C 2.615 180.264 177.584 0.109 0.000 1.199 21 A CA 1.846 53.923 52.037 0.067 0.000 0.615 21 A CB -1.083 17.949 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 -0.233 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 2.231 54.329 52.037 0.101 0.000 0.647 22 A CB -0.746 18.405 19.000 0.251 0.000 0.825 22 A HN 0.455 nan 8.150 nan 0.000 0.456 23 I N -0.633 119.970 120.570 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 0.896 62.214 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 0.263 121.522 121.223 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 57.162 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 0.355 nan 8.230 nan 0.000 0.434 25 A N -0.396 122.498 122.820 0.124 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 -0.405 18.559 19.000 -0.060 0.000 0.838 25 A HN 0.350 nan 8.150 nan 0.000 0.444 26 M N -0.321 119.206 119.600 -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 1.806 57.033 55.300 -0.121 0.000 1.090 26 M CB -1.458 31.109 32.600 -0.054 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 2.828 178.888 176.117 -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 0.275 119.797 119.600 -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 2.349 57.531 55.300 -0.196 0.000 1.103 28 M CB -1.434 31.025 32.600 -0.235 0.000 1.321 28 M HN 0.407 nan 8.290 nan 0.000 0.405 29 A N 0.507 122.976 122.820 -0.585 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 54.045 52.037 -0.485 0.000 0.624 29 A CB -0.940 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 -0.865 117.787 118.700 -0.080 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 38.620 38.487 -0.033 0.000 0.974 30 N HN 0.408 nan 8.380 nan 0.000 0.477 31 S N 0.436 116.123 115.700 -0.021 0.000 2.407 31 S HA -0.175 4.229 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 1.959 60.158 58.200 -0.002 0.000 1.013 31 S CB -0.633 62.566 63.200 -0.002 0.000 0.820 31 S HN 0.562 nan 8.310 nan 0.000 0.476 32 G N 0.027 108.849 108.800 0.038 0.000 2.435 32 G HA2 -0.339 3.556 3.960 -0.109 0.000 0.245 32 G HA3 -0.339 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 0.783 45.910 45.100 0.045 0.000 0.638 32 G HN 1.421 nan 8.290 nan 0.000 0.521 33 A N -0.514 122.334 122.820 0.047 0.000 2.044 33 A HA 0.487 4.742 4.320 -0.109 0.000 0.213 33 A C 2.324 179.954 177.584 0.077 0.000 1.169 33 A CA 2.515 54.581 52.037 0.048 0.000 0.724 33 A CB -0.195 18.819 19.000 0.024 0.000 0.840 33 A HN 1.521 nan 8.150 nan 0.000 0.463 34 T N -5.240 109.372 114.554 0.095 0.000 2.964 34 T HA 0.047 4.331 4.350 -0.109 0.000 0.250 34 T C 1.817 176.652 174.700 0.226 0.000 0.982 34 T CA 1.093 63.291 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 -0.006 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 -1.133 62.158 63.200 0.152 0.000 0.763 35 S HN 0.757 nan 8.310 nan 0.000 0.508 36 G N -0.317 108.638 108.800 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 0.986 176.062 174.900 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 0.678 122.063 121.300 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 28.961 29.460 0.106 0.000 1.150 37 W HN 0.252 nan 8.180 nan 0.000 0.496 38 Y N 0.523 120.982 120.300 0.264 0.000 1.974 38 Y HA -0.422 4.063 4.550 -0.107 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 -0.448 118.742 119.070 0.199 0.000 2.426 39 H HA -0.205 4.286 4.556 -0.109 0.000 0.298 39 H C 2.088 177.346 175.328 -0.117 0.000 1.107 39 H CA 1.592 57.644 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 -0.009 120.410 120.400 0.032 0.000 2.077 40 D HA -0.186 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 1.234 55.202 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 1.128 120.788 119.950 -0.483 0.000 2.025 41 F HA -0.273 4.184 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 1.223 58.908 58.000 -0.524 0.000 1.191 41 F CB -0.716 37.726 39.000 -0.930 0.000 0.963 41 F HN -0.020 nan 8.300 nan 0.000 0.481 42 L N 1.058 121.828 121.223 -0.756 0.000 2.012 42 L HA -0.278 3.996 4.340 -0.109 0.000 0.236 42 L C 1.372 177.904 176.870 -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 0.581 nan 8.230 nan 0.000 0.445 43 E N -1.924 118.074 120.200 -0.336 0.000 2.342 43 E HA 0.427 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 56.249 56.400 -0.220 0.000 0.926 43 E CB 0.821 30.444 29.700 -0.127 0.000 1.074 43 E HN 0.136 nan 8.360 nan 0.000 0.449 44 T N 1.037 115.508 114.554 -0.138 0.000 3.657 44 T HA 0.049 4.333 4.350 -0.109 0.000 0.292 44 T C -2.720 171.937 174.700 -0.072 0.000 0.697 44 T CA -0.793 61.246 62.100 -0.101 0.000 0.965 44 T CB 0.002 68.800 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 0.063 177.349 177.300 -0.023 0.000 1.423 45 P CA 0.323 63.398 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 -2.510 117.395 119.914 -0.016 0.000 2.638 46 V HA -0.014 4.040 4.120 -0.109 0.000 0.394 46 V C -1.319 174.774 176.094 -0.000 0.000 1.130 46 V CA -0.353 61.945 62.300 -0.003 0.000 1.601 46 V CB -0.439 31.389 31.823 0.008 0.000 2.046 46 V HN 0.716 nan 8.190 nan 0.000 0.424 47 Q N 6.057 125.859 119.800 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 55.429 55.803 0.002 0.000 0.879 47 Q CB 2.578 31.315 28.738 -0.003 0.000 1.344 47 Q HN 1.119 nan 8.270 nan 0.000 0.464 48 L N 0.215 121.444 121.223 0.010 0.000 2.656 48 L HA 0.687 4.961 4.340 -0.109 0.000 0.252 48 L C -1.944 174.931 176.870 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 0.906 nan 8.230 nan 0.000 0.389 49 R N 1.166 121.673 120.500 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 1.222 31.525 30.300 0.005 0.000 1.269 49 R HN 0.416 nan 8.270 nan 0.000 0.508 50 V N 6.377 126.296 119.914 0.010 0.000 2.218 50 V HA 0.583 4.637 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 1.476 63.782 62.300 0.010 0.000 0.965 50 V CB 0.075 31.906 31.823 0.013 0.000 1.190 50 V HN 1.092 nan 8.190 nan 0.000 0.478 51 G N 4.900 113.703 108.800 0.006 0.000 4.045 51 G HA2 -0.244 3.650 3.960 -0.109 0.000 0.261 51 G HA3 -0.244 3.650 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 1.075 116.775 115.700 0.001 0.000 2.819 52 S HA 0.503 4.907 4.470 -0.109 0.000 0.249 52 S C 0.204 174.804 174.600 -0.001 0.000 1.030 52 S CA 0.374 58.574 58.200 -0.000 0.000 1.052 52 S CB 0.228 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 0.054 121.276 121.223 -0.001 0.000 2.362 53 L HA 0.808 5.082 4.340 -0.109 0.000 0.275 53 L C -0.816 176.054 176.870 -0.001 0.000 0.998 53 L CA -0.824 54.014 54.840 -0.002 0.000 0.820 53 L CB 1.474 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 -0.893 175.703 176.600 -0.007 0.000 0.923 54 E CA -0.919 55.479 56.400 -0.003 0.000 0.796 54 E CB 3.047 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 -0.563 120.003 120.570 -0.007 0.000 2.959 55 I HA 0.327 4.432 4.170 -0.109 0.000 0.309 55 I C -1.553 174.558 176.117 -0.011 0.000 1.604 55 I CA -1.151 60.141 61.300 -0.013 0.000 0.932 55 I CB 1.740 39.730 38.000 -0.016 0.000 1.334 55 I HN 0.424 nan 8.210 nan 0.000 0.590 56 N N 0.720 119.407 118.700 -0.021 0.000 2.732 56 N HA 0.775 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 40.499 38.487 -0.023 0.000 1.495 56 N HN 0.520 nan 8.380 nan 0.000 0.511 57 K N -0.204 120.175 120.400 -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 33.587 32.500 -0.076 0.000 1.512 57 K HN 0.590 nan 8.250 nan 0.000 0.368 58 N N -0.274 118.378 118.700 -0.081 0.000 3.283 58 N HA 0.485 5.159 4.740 -0.109 0.000 0.338 58 N C -0.621 174.852 175.510 -0.061 0.000 1.517 58 N CA -0.727 52.278 53.050 -0.075 0.000 0.733 58 N CB 0.814 39.243 38.487 -0.096 0.000 1.797 58 N HN 0.256 nan 8.380 nan 0.000 0.637 59 M N 0.265 119.803 119.600 -0.104 0.000 2.686 59 M HA 0.400 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 -0.277 54.956 55.300 -0.111 0.000 0.928 59 M CB 0.706 33.101 32.600 -0.343 0.000 1.482 59 M HN 0.705 nan 8.290 nan 0.000 0.545 60 L N -0.847 120.296 121.223 -0.132 0.000 4.252 60 L HA -0.320 3.954 4.340 -0.109 0.000 0.370 60 L C 1.221 178.104 176.870 0.023 0.000 0.743 60 L CA 0.959 55.754 54.840 -0.076 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 -0.948 120.250 121.223 -0.043 0.000 2.349 61 L HA -0.224 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 2.575 57.357 54.840 -0.097 0.000 0.791 61 L CB -0.963 40.950 42.059 -0.243 0.000 0.918 61 L HN 0.545 nan 8.230 nan 0.000 0.444 62 W N -0.283 121.040 121.300 0.037 0.000 2.587 62 W HA -0.021 4.583 4.660 -0.094 0.000 0.307 62 W C 2.454 179.072 176.519 0.164 0.000 1.138 62 W CA 0.152 57.564 57.345 0.111 0.000 1.450 62 W CB -0.353 29.161 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 -0.474 3.631 4.170 -0.109 0.000 0.245 63 I C 1.698 177.993 176.117 0.296 0.000 1.059 63 I CA 1.958 63.435 61.300 0.294 0.000 1.320 63 I CB -0.841 37.294 38.000 0.225 0.000 1.021 63 I HN 0.224 nan 8.210 nan 0.000 0.415 64 N N 0.124 119.000 118.700 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 0.905 54.144 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 0.335 nan 8.380 nan 0.000 0.429 65 D N 1.078 121.668 120.400 0.317 0.000 2.178 65 D HA -0.062 4.513 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 -0.148 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 0.571 123.681 122.820 0.483 0.000 1.843 66 A HA -0.037 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 0.629 52.802 52.037 0.228 0.000 0.607 66 A CB -0.725 18.387 19.000 0.186 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 4.073 4.340 -0.109 0.000 0.209 67 L C 2.756 179.606 176.870 -0.032 0.000 1.071 67 L CA 1.316 56.189 54.840 0.055 0.000 0.746 67 L CB -0.613 41.511 42.059 0.107 0.000 0.890 67 L HN 0.309 nan 8.230 nan 0.000 0.432 68 M N -0.382 119.120 119.600 -0.162 0.000 2.358 68 M HA -0.131 4.284 4.480 -0.109 0.000 0.264 68 M C 2.392 178.762 176.300 0.116 0.000 1.064 68 M CA 1.503 56.664 55.300 -0.231 0.000 1.093 68 M CB -1.356 30.784 32.600 -0.766 0.000 1.401 68 M HN 0.318 nan 8.290 nan 0.000 0.440 69 A N -0.132 122.766 122.820 0.129 0.000 1.855 69 A HA -0.082 4.172 4.320 -0.109 0.000 0.215 69 A C 2.423 180.057 177.584 0.082 0.000 1.191 69 A CA 1.701 53.835 52.037 0.162 0.000 0.613 69 A CB -0.943 18.152 19.000 0.158 0.000 0.829 69 A HN 0.255 nan 8.150 nan 0.000 0.442 70 V N -0.944 118.976 119.914 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 2.337 64.624 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 0.400 120.278 119.950 -0.120 0.000 2.091 71 F HA -0.269 4.189 4.527 -0.115 0.000 0.299 71 F C 1.966 177.610 175.800 -0.260 0.000 1.103 71 F CA 1.985 59.858 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 -0.337 119.562 119.950 -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 0.521 58.420 58.000 -0.167 0.000 1.457 72 F CB -0.387 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 0.132 121.343 121.223 -0.020 0.000 2.005 73 L HA -0.139 4.136 4.340 -0.109 0.000 0.207 73 L C 2.153 178.974 176.870 -0.081 0.000 1.072 73 L CA 1.700 56.532 54.840 -0.013 0.000 0.744 73 L CB -1.147 40.895 42.059 -0.028 0.000 0.895 73 L HN 0.229 nan 8.230 nan 0.000 0.433 74 L N -1.081 120.021 121.223 -0.201 0.000 2.042 74 L HA -0.200 4.074 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 1.798 56.492 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 0.396 120.028 119.914 -0.469 0.000 2.332 75 V HA -0.258 3.797 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 1.892 63.961 62.300 -0.386 0.000 1.038 75 V CB -1.635 29.838 31.823 -0.585 0.000 0.651 75 V HN 0.689 nan 8.190 nan 0.000 0.450 76 G N -0.127 108.709 108.800 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 46.481 45.100 0.313 0.000 0.776 76 G HN 0.445 nan 8.290 nan 0.000 0.552 77 L N 0.146 121.404 121.223 0.059 0.000 1.971 77 L HA -0.169 4.105 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 1.963 56.800 54.840 -0.007 0.000 0.758 77 L CB -0.512 41.532 42.059 -0.026 0.000 0.889 77 L HN 0.319 nan 8.230 nan 0.000 0.433 78 E N 0.030 120.199 120.200 -0.052 0.000 2.058 78 E HA -0.229 4.056 4.350 -0.109 0.000 0.194 78 E C 2.079 178.651 176.600 -0.048 0.000 0.997 78 E CA 1.657 58.026 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 2.351 178.372 176.094 -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 -0.277 119.974 120.400 -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 57.515 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 1.130 121.562 120.500 -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 2.088 178.682 176.600 -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 2.137 178.989 176.870 -0.031 0.000 1.076 83 L CA 0.739 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 -1.350 118.217 119.600 -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 1.211 56.486 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 0.216 nan 8.290 nan 0.000 0.465 85 Q N -1.988 117.800 119.800 -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 0.155 55.954 55.803 -0.007 0.000 0.560 85 Q CB -0.742 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 1.176 109.982 108.800 0.010 0.000 2.190 86 G HA2 -0.191 3.703 3.960 -0.109 0.000 0.295 86 G HA3 -0.191 3.703 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 0.668 45.782 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 1.566 59.807 58.200 0.069 0.000 0.968 87 S CB -0.405 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 41.471 42.059 0.051 0.000 1.638 88 L HN 0.143 nan 8.230 nan 0.000 0.622 89 A N 0.360 123.200 122.820 0.033 0.000 1.883 89 A HA -0.066 4.188 4.320 -0.109 0.000 0.217 89 A C 1.239 178.843 177.584 0.032 0.000 1.186 89 A CA 1.568 53.620 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 -0.682 115.043 115.700 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 57.579 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 0.132 4.406 4.340 -0.109 0.000 0.247 91 L C 2.348 179.267 176.870 0.082 0.000 1.162 91 L CA 1.032 55.911 54.840 0.066 0.000 0.881 91 L CB -1.205 40.889 42.059 0.059 0.000 1.032 91 L HN 0.847 nan 8.230 nan 0.000 0.446 92 R N -0.866 119.683 120.500 0.082 0.000 2.191 92 R HA 0.053 4.327 4.340 -0.109 0.000 0.196 92 R C 1.759 178.126 176.300 0.111 0.000 0.991 92 R CA 0.296 56.453 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 0.033 119.894 119.800 0.101 0.000 2.331 93 Q HA 0.126 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 0.942 56.817 55.803 0.120 0.000 0.892 93 Q CB 0.492 29.287 28.738 0.095 0.000 0.983 93 Q HN 0.368 nan 8.270 nan 0.000 0.482 94 A N 1.427 124.322 122.820 0.125 0.000 1.831 94 A HA 0.072 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 -1.157 17.896 19.000 0.088 0.000 0.878 94 A HN 0.315 nan 8.150 nan 0.000 0.450 95 A N -0.839 122.053 122.820 0.119 0.000 1.962 95 A HA -0.366 3.889 4.320 -0.109 0.000 0.239 95 A C 2.079 179.751 177.584 0.146 0.000 1.810 95 A CA 2.434 54.521 52.037 0.083 0.000 0.738 95 A CB -1.331 17.708 19.000 0.065 0.000 0.839 95 A HN 0.836 nan 8.150 nan 0.000 0.533 96 F N 0.506 120.485 119.950 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 1.349 59.407 58.000 0.097 0.000 1.166 96 F CB -0.641 38.414 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 2.003 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 -0.167 119.788 119.914 0.069 0.000 2.233 98 V HA -0.238 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 -1.202 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 0.519 121.136 120.570 0.080 0.000 2.423 99 I HA -0.224 3.880 4.170 -0.109 0.000 0.254 99 I C 2.559 178.752 176.117 0.127 0.000 1.151 99 I CA 1.870 63.226 61.300 0.094 0.000 1.421 99 I CB -1.557 36.494 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 4.336 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 1.542 53.669 52.037 0.150 0.000 0.628 100 A CB -0.366 18.591 19.000 -0.071 0.000 0.816 100 A HN 0.394 nan 8.150 nan 0.000 0.444 101 A N -0.664 122.230 122.820 0.125 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 -0.465 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 -0.108 120.505 120.570 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 1.320 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 -0.402 108.421 108.800 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 0.241 108.969 108.800 -0.119 0.000 2.591 104 G HA2 -0.160 3.734 3.960 -0.109 0.000 0.218 104 G HA3 -0.160 3.734 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 1.063 46.067 45.100 -0.159 0.000 0.740 104 G HN 0.448 nan 8.290 nan 0.000 0.569 105 M N -0.601 118.995 119.600 -0.007 0.000 2.687 105 M HA 0.485 4.899 4.480 -0.109 0.000 0.413 105 M C 0.715 177.041 176.300 0.043 0.000 1.216 105 M CA -0.050 55.272 55.300 0.037 0.000 0.871 105 M CB 0.537 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 -1.594 118.978 120.570 0.004 0.000 4.774 106 I HA 0.089 4.193 4.170 -0.109 0.000 0.330 106 I C 0.734 176.834 176.117 -0.028 0.000 1.287 106 I CA 0.230 61.534 61.300 0.006 0.000 1.311 106 I CB 0.821 38.827 38.000 0.010 0.000 1.315 106 I HN 0.059 nan 8.210 nan 0.000 0.459 107 V N 2.786 122.660 119.914 -0.066 0.000 2.379 107 V HA 0.040 4.094 4.120 -0.109 0.000 0.243 107 V C -0.655 175.410 176.094 -0.049 0.000 1.035 107 V CA 1.721 63.962 62.300 -0.097 0.000 1.035 107 V CB -1.522 30.203 31.823 -0.164 0.000 0.673 107 V HN 0.254 nan 8.190 nan 0.000 0.457 108 P HA -0.188 nan 4.420 nan 0.000 0.215 108 P C 1.667 179.016 177.300 0.081 0.000 1.157 108 P CA 2.209 65.313 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 -0.425 122.447 122.820 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 0.100 0.000 1.203 109 A CA 1.444 53.564 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 -0.345 120.892 121.223 0.024 0.000 2.885 110 L HA 0.056 4.330 4.340 -0.109 0.000 0.258 110 L C 1.456 178.327 176.870 0.001 0.000 1.146 110 L CA 0.874 55.704 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 -3.182 118.089 121.223 0.079 0.000 2.641 111 L HA 0.063 4.337 4.340 -0.109 0.000 0.207 111 L C 1.934 178.977 176.870 0.289 0.000 1.049 111 L CA 0.064 54.978 54.840 0.122 0.000 0.866 111 L CB -0.269 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 0.602 120.975 120.300 0.121 0.000 2.243 112 Y HA -0.103 4.381 4.550 -0.110 0.000 0.293 112 Y C 2.152 178.140 175.900 0.147 0.000 1.124 112 Y CA 1.862 60.037 58.100 0.125 0.000 1.159 112 Y CB -0.183 38.306 38.460 0.048 0.000 1.008 112 Y HN 0.259 nan 8.280 nan 0.000 0.527 113 L N 1.040 122.330 121.223 0.112 0.000 1.994 113 L HA -0.068 4.207 4.340 -0.109 0.000 0.208 113 L C 2.286 179.170 176.870 0.023 0.000 1.071 113 L CA 2.407 57.229 54.840 -0.029 0.000 0.745 113 L CB -1.308 40.732 42.059 -0.031 0.000 0.892 113 L HN 0.223 nan 8.230 nan 0.000 0.431 114 A N -2.001 120.837 122.820 0.029 0.000 2.239 114 A HA -0.123 4.132 4.320 -0.109 0.000 0.209 114 A C 1.907 179.539 177.584 0.080 0.000 1.171 114 A CA 0.913 52.925 52.037 -0.042 0.000 0.768 114 A CB -0.967 17.961 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 0.554 176.388 175.800 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 -0.736 174.838 175.510 0.107 0.000 1.921 116 N CA -0.178 52.930 53.050 0.097 0.000 0.872 116 N CB 0.149 38.529 38.487 -0.177 0.000 1.327 116 N HN 0.135 nan 8.380 nan 0.000 0.492 117 Y N -0.785 119.492 120.300 -0.039 0.000 2.550 117 Y HA 0.514 4.998 4.550 -0.110 0.000 0.351 117 Y C 0.962 176.839 175.900 -0.039 0.000 1.160 117 Y CA -1.422 56.647 58.100 -0.052 0.000 1.337 117 Y CB -1.025 37.404 38.460 -0.052 0.000 1.196 117 Y HN 0.119 nan 8.280 nan 0.000 0.498 118 A N 0.267 122.989 122.820 -0.163 0.000 3.325 118 A HA 0.153 4.407 4.320 -0.109 0.000 0.187 118 A C 1.231 178.757 177.584 -0.097 0.000 1.800 118 A CA 1.365 53.286 52.037 -0.193 0.000 0.766 118 A CB -0.546 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 -2.112 118.254 120.400 -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 0.202 54.189 54.000 -0.022 0.000 1.469 119 D CB -0.728 40.054 40.800 -0.031 0.000 1.051 119 D HN 0.068 nan 8.370 nan 0.000 0.203 120 P HA 0.186 nan 4.420 nan 0.000 0.258 120 P C 0.427 177.829 177.300 0.170 0.000 1.559 120 P CA 0.480 63.636 63.100 0.093 0.000 0.855 120 P CB -0.184 31.556 31.700 0.066 0.000 1.594 121 I N -6.436 114.213 120.570 0.131 0.000 4.730 121 I HA 0.099 4.203 4.170 -0.109 0.000 0.332 121 I C 1.199 177.381 176.117 0.108 0.000 1.299 121 I CA 0.276 61.676 61.300 0.167 0.000 1.294 121 I CB -1.173 36.855 38.000 0.046 0.000 1.317 121 I HN -0.271 nan 8.210 nan 0.000 0.457 122 T N 2.159 116.759 114.554 0.078 0.000 2.737 122 T HA -0.113 4.172 4.350 -0.109 0.000 0.269 122 T C 1.957 176.770 174.700 0.187 0.000 1.040 122 T CA 1.738 63.881 62.100 0.073 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 4.308 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 0.735 57.050 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 0.761 121.077 120.200 0.193 0.000 2.015 124 E HA -0.140 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 1.685 58.181 56.400 0.160 0.000 0.802 124 E CB -0.694 29.300 29.700 0.490 0.000 0.759 124 E HN 0.183 nan 8.360 nan 0.000 0.447 125 G N 1.428 110.387 108.800 0.264 0.000 2.586 125 G HA2 -0.334 3.560 3.960 -0.109 0.000 0.218 125 G HA3 -0.334 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 1.138 46.459 45.100 0.368 0.000 0.786 125 G HN 0.491 nan 8.290 nan 0.000 0.583 126 W N 1.661 123.048 121.300 0.144 0.000 2.223 126 W HA -0.258 4.338 4.660 -0.107 0.000 0.293 126 W C 1.937 178.502 176.519 0.077 0.000 1.233 126 W CA 2.421 59.837 57.345 0.119 0.000 1.245 126 W CB -0.348 29.209 29.460 0.162 0.000 1.125 126 W HN 0.423 nan 8.180 nan 0.000 0.552 127 A N -2.584 120.433 122.820 0.327 0.000 1.721 127 A HA 0.157 4.411 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 0.154 0.000 1.560 127 A CB -0.745 18.247 19.000 -0.013 0.000 1.297 127 A HN -0.036 nan 8.150 nan 0.000 0.965 128 I N 0.390 120.997 120.570 0.062 0.000 4.129 128 I HA -0.356 3.748 4.170 -0.109 0.000 0.128 128 I C -1.142 174.982 176.117 0.013 0.000 0.663 128 I CA 2.622 63.944 61.300 0.036 0.000 0.914 128 I CB -1.732 36.309 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 0.241 177.552 177.300 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 -0.177 122.675 122.820 0.054 0.000 1.944 130 A HA 0.480 4.735 4.320 -0.109 0.000 0.207 130 A C 1.286 178.923 177.584 0.089 0.000 1.265 130 A CA 0.423 52.504 52.037 0.073 0.000 0.712 130 A CB -0.881 18.170 19.000 0.085 0.000 0.915 130 A HN 0.252 nan 8.150 nan 0.000 0.470 131 A N 0.806 123.684 122.820 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 52.954 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 0.952 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 2.888 123.406 120.400 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 53.902 54.000 0.211 0.000 1.097 133 D CB -0.026 40.989 40.800 0.359 0.000 1.109 133 D HN 0.719 nan 8.370 nan 0.000 0.510 134 I N 1.867 122.520 120.570 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 1.207 62.571 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 -0.004 122.917 122.820 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 0.693 52.837 52.037 0.178 0.000 0.653 135 A CB -0.763 18.325 19.000 0.148 0.000 0.833 135 A HN 0.575 nan 8.150 nan 0.000 0.451 136 F N 0.087 120.095 119.950 0.097 0.000 2.317 136 F HA 0.129 4.591 4.527 -0.108 0.000 0.293 136 F C 2.534 178.357 175.800 0.039 0.000 1.085 136 F CA 0.552 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 0.663 123.563 122.820 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 1.497 53.529 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 -1.287 119.954 121.223 0.030 0.000 2.509 138 L HA 0.090 4.365 4.340 -0.109 0.000 0.222 138 L C 2.563 179.449 176.870 0.028 0.000 1.123 138 L CA 0.484 55.341 54.840 0.029 0.000 0.856 138 L CB -0.532 41.561 42.059 0.056 0.000 0.985 138 L HN 0.455 nan 8.230 nan 0.000 0.456 139 G N -0.070 108.754 108.800 0.040 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 1.542 176.398 174.900 -0.072 0.000 1.176 139 G CA 0.678 45.803 45.100 0.041 0.000 0.786 139 G HN 0.134 nan 8.290 nan 0.000 0.533 140 V N 0.319 120.103 119.914 -0.216 0.000 2.759 140 V HA 0.025 4.080 4.120 -0.109 0.000 0.256 140 V C 2.543 178.551 176.094 -0.144 0.000 1.080 140 V CA 1.389 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 0.250 121.433 121.223 -0.067 0.000 2.313 141 L HA 0.243 4.517 4.340 -0.109 0.000 0.214 141 L C 2.253 179.139 176.870 0.026 0.000 1.119 141 L CA 1.989 56.832 54.840 0.005 0.000 0.809 141 L CB -0.591 41.472 42.059 0.007 0.000 0.933 141 L HN 0.257 nan 8.230 nan 0.000 0.449 142 A N -1.014 121.812 122.820 0.011 0.000 2.021 142 A HA 0.039 4.294 4.320 -0.109 0.000 0.216 142 A C 2.023 179.624 177.584 0.028 0.000 1.163 142 A CA 0.680 52.732 52.037 0.026 0.000 0.676 142 A CB -0.594 18.423 19.000 0.029 0.000 0.818 142 A HN 0.399 nan 8.150 nan 0.000 0.453 143 L N -0.162 121.067 121.223 0.010 0.000 2.642 143 L HA -0.001 4.273 4.340 -0.109 0.000 0.236 143 L C -0.060 176.861 176.870 0.085 0.000 1.169 143 L CA 0.297 55.151 54.840 0.022 0.000 0.851 143 L CB -0.380 41.651 42.059 -0.047 0.000 0.968 143 L HN 0.289 nan 8.230 nan 0.000 0.453 144 L N 0.061 121.341 121.223 0.095 0.000 2.314 144 L HA 0.311 4.586 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 -0.449 54.454 54.840 0.105 0.000 0.894 144 L CB 0.465 42.598 42.059 0.123 0.000 1.275 144 L HN 0.188 nan 8.230 nan 0.000 0.432 145 G N 3.155 111.987 108.800 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 0.778 175.699 174.900 0.034 0.000 1.062 145 G CA 1.388 46.511 45.100 0.038 0.000 0.873 145 G HN 0.878 nan 8.290 nan 0.000 0.697 146 S N -2.676 113.042 115.700 0.030 0.000 2.474 146 S HA 0.299 4.704 4.470 -0.109 0.000 0.223 146 S C 0.182 174.796 174.600 0.023 0.000 0.880 146 S CA 0.798 59.014 58.200 0.027 0.000 1.579 146 S CB 0.322 63.536 63.200 0.023 0.000 1.264 146 S HN 0.828 nan 8.310 nan 0.000 0.616 147 R N 1.477 121.990 120.500 0.021 0.000 2.312 147 R HA 0.763 5.038 4.340 -0.109 0.000 0.311 147 R C 0.829 177.139 176.300 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 2.745 122.666 119.914 0.011 0.000 0.383 148 V HA -0.249 3.806 4.120 -0.109 0.000 0.092 148 V C -1.741 174.368 176.094 0.024 0.000 2.748 148 V CA 0.989 63.296 62.300 0.011 0.000 3.817 148 V CB -2.233 29.600 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 0.361 63.489 63.100 0.046 0.000 0.860 149 P CB -0.013 31.714 31.700 0.046 0.000 2.095 150 L N -3.250 118.003 121.223 0.048 0.000 4.491 150 L HA -0.293 3.982 4.340 -0.109 0.000 0.433 150 L C 0.787 177.690 176.870 0.055 0.000 1.135 150 L CA 1.766 56.634 54.840 0.046 0.000 0.971 150 L CB -2.926 39.154 42.059 0.034 0.000 1.949 150 L HN 0.578 nan 8.230 nan 0.000 0.953 151 A N -3.279 119.584 122.820 0.071 0.000 2.590 151 A HA 0.211 4.466 4.320 -0.109 0.000 0.153 151 A C 1.403 179.062 177.584 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 19.006 19.000 0.059 0.000 1.463 151 A HN 0.121 nan 8.150 nan 0.000 0.425 152 L N 0.491 121.784 121.223 0.117 0.000 2.145 152 L HA 0.186 4.460 4.340 -0.109 0.000 0.201 152 L C 1.905 178.892 176.870 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 58.012 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 -0.230 3.874 4.170 -0.109 0.000 0.278 154 I C 1.572 177.769 176.117 0.134 0.000 1.316 154 I CA 0.578 61.935 61.300 0.094 0.000 1.425 154 I CB 0.072 38.129 38.000 0.094 0.000 1.073 154 I HN 0.120 nan 8.210 nan 0.000 0.503 155 F N 0.475 120.428 119.950 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 -0.768 38.230 39.000 -0.004 0.000 1.114 155 F HN -0.003 nan 8.300 nan 0.000 0.546 156 L N 1.627 122.611 121.223 -0.400 0.000 2.010 156 L HA -0.283 3.991 4.340 -0.109 0.000 0.219 156 L C 2.367 179.015 176.870 -0.370 0.000 1.077 156 L CA 2.747 57.288 54.840 -0.499 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 -1.246 118.241 119.600 -0.189 0.000 2.521 157 M HA -0.172 4.242 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 1.660 56.893 55.300 -0.112 0.000 1.060 157 M CB -0.151 32.422 32.600 -0.044 0.000 1.398 157 M HN 0.471 nan 8.290 nan 0.000 0.473 158 A N 0.101 122.796 122.820 -0.209 0.000 2.021 158 A HA 0.065 4.319 4.320 -0.109 0.000 0.216 158 A C 1.813 179.303 177.584 -0.158 0.000 1.163 158 A CA 0.591 52.536 52.037 -0.153 0.000 0.676 158 A CB -0.316 18.600 19.000 -0.139 0.000 0.818 158 A HN 0.556 nan 8.150 nan 0.000 0.453 159 L N -0.898 120.167 121.223 -0.262 0.000 2.004 159 L HA -0.034 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 -0.957 40.970 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 2.616 54.660 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 2.412 178.580 176.117 0.087 0.000 1.053 161 I CA 1.429 62.758 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 0.895 121.499 120.570 0.056 0.000 2.143 162 I HA -0.370 3.735 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 63.331 61.300 0.069 0.000 1.326 162 I CB -1.233 36.794 38.000 0.044 0.000 1.028 162 I HN 0.335 nan 8.210 nan 0.000 0.412 163 D N 0.519 120.967 120.400 0.079 0.000 2.097 163 D HA -0.140 4.434 4.640 -0.109 0.000 0.197 163 D C 1.783 178.151 176.300 0.113 0.000 0.984 163 D CA 1.145 55.199 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 0.377 120.868 120.400 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 0.250 54.391 54.000 0.236 0.000 0.841 164 D CB -0.749 40.242 40.800 0.318 0.000 0.992 164 D HN 0.087 nan 8.370 nan 0.000 0.450 165 L N 0.630 122.041 121.223 0.312 0.000 2.270 165 L HA -0.141 4.134 4.340 -0.109 0.000 0.217 165 L C 1.970 178.892 176.870 0.086 0.000 1.107 165 L CA 1.439 56.432 54.840 0.255 0.000 0.772 165 L CB -0.364 41.851 42.059 0.260 0.000 0.902 165 L HN 0.078 nan 8.230 nan 0.000 0.439 166 G N -1.271 107.579 108.800 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 2.318 54.311 52.037 -0.073 0.000 0.664 167 A CB -0.830 18.148 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 2.316 178.259 176.117 -0.290 0.000 1.096 168 I CA 1.596 62.728 61.300 -0.281 0.000 1.358 168 I CB -0.368 37.392 38.000 -0.400 0.000 1.047 168 I HN 0.427 nan 8.210 nan 0.000 0.422 169 I N -1.085 119.358 120.570 -0.211 0.000 2.235 169 I HA -0.226 3.878 4.170 -0.109 0.000 0.241 169 I C 2.324 178.329 176.117 -0.185 0.000 1.085 169 I CA 0.888 62.075 61.300 -0.190 0.000 1.378 169 I CB -0.266 37.664 38.000 -0.116 0.000 1.076 169 I HN 0.046 nan 8.210 nan 0.000 0.415 170 I N 1.140 121.616 120.570 -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 63.110 61.300 -0.160 0.000 1.347 170 I CB -0.453 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 2.467 178.287 176.117 -0.495 0.000 1.189 171 I CA 1.008 61.806 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 0.679 123.316 122.820 -0.305 0.000 2.016 172 A HA -0.042 4.212 4.320 -0.109 0.000 0.217 172 A C 2.085 179.672 177.584 0.004 0.000 1.162 172 A CA 0.954 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 -1.049 120.154 121.223 -0.032 0.000 2.202 173 L HA 0.028 4.303 4.340 -0.109 0.000 0.205 173 L C 2.363 179.291 176.870 0.097 0.000 1.083 173 L CA 1.598 56.455 54.840 0.028 0.000 0.790 173 L CB -1.986 40.080 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 -0.171 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 0.275 176.230 175.900 0.092 0.000 1.186 175 Y CA -1.057 57.230 58.100 0.312 0.000 1.381 175 Y CB 0.724 39.338 38.460 0.257 0.000 1.273 175 Y HN -0.060 nan 8.280 nan 0.000 0.546 176 T N 7.679 121.699 114.554 -0.890 0.000 4.219 176 T HA 0.013 4.297 4.350 -0.109 0.000 0.263 176 T C -0.390 173.506 174.700 -1.340 0.000 1.217 176 T CA -0.411 61.207 62.100 -0.803 0.000 1.145 176 T CB -1.780 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 2.135 120.183 118.700 -1.087 0.000 1.691 177 N HA -0.190 4.485 4.740 -0.109 0.000 0.344 177 N C -0.313 174.984 175.510 -0.355 0.000 1.264 177 N CA 0.217 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 0.379 nan 8.380 nan 0.000 0.515 178 D N 2.417 122.809 120.400 -0.012 0.000 2.671 178 D HA 0.033 4.607 4.640 -0.109 0.000 0.228 178 D C 0.363 176.613 176.300 -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 40.707 40.800 0.091 0.000 1.113 178 D HN 0.490 nan 8.370 nan 0.000 0.480 179 L N 0.857 122.014 121.223 -0.110 0.000 2.983 179 L HA 0.056 4.331 4.340 -0.109 0.000 0.244 179 L C 0.770 177.595 176.870 -0.073 0.000 1.465 179 L CA -0.176 54.607 54.840 -0.096 0.000 1.147 179 L CB -1.324 40.682 42.059 -0.088 0.000 1.442 179 L HN -0.087 nan 8.230 nan 0.000 0.452 180 S N 1.255 116.910 115.700 -0.075 0.000 2.611 180 S HA 0.031 4.436 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 -0.350 57.813 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 6.765 126.339 119.600 -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 2.892 58.172 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 -1.261 121.543 122.820 -0.027 0.000 1.859 182 A HA -0.288 3.966 4.320 -0.109 0.000 0.218 182 A C 2.207 179.776 177.584 -0.025 0.000 1.242 182 A CA 3.391 55.415 52.037 -0.022 0.000 0.661 182 A CB -1.643 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 -0.466 115.213 115.700 -0.034 0.000 2.389 183 S HA -0.215 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 1.564 59.740 58.200 -0.040 0.000 1.117 183 S CB -0.596 62.566 63.200 -0.063 0.000 1.020 183 S HN 0.434 nan 8.310 nan 0.000 0.430 184 L N 1.235 122.432 121.223 -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 2.143 56.962 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 -1.572 107.218 108.800 -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 0.746 45.841 45.100 -0.009 0.000 0.793 185 G HN 0.246 nan 8.290 nan 0.000 0.534 186 V N 2.054 121.965 119.914 -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 2.256 64.556 62.300 0.001 0.000 1.038 186 V CB -1.059 30.765 31.823 0.001 0.000 0.646 186 V HN 0.484 nan 8.190 nan 0.000 0.447 187 A N -0.303 122.516 122.820 -0.002 0.000 1.986 187 A HA -0.201 4.053 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 2.445 54.481 52.037 -0.001 0.000 0.640 187 A CB -0.690 18.307 19.000 -0.004 0.000 0.811 187 A HN 0.638 nan 8.150 nan 0.000 0.451 188 A N -0.377 122.445 122.820 0.004 0.000 1.872 188 A HA 0.085 4.340 4.320 -0.109 0.000 0.214 188 A C 2.390 179.985 177.584 0.018 0.000 1.187 188 A CA 1.868 53.912 52.037 0.012 0.000 0.614 188 A CB -1.218 17.790 19.000 0.012 0.000 0.826 188 A HN 1.215 nan 8.150 nan 0.000 0.442 189 V N -1.255 118.668 119.914 0.014 0.000 2.295 189 V HA -0.117 3.937 4.120 -0.109 0.000 0.246 189 V C 2.478 178.583 176.094 0.018 0.000 1.049 189 V CA 2.285 64.595 62.300 0.017 0.000 1.024 189 V CB -1.291 30.539 31.823 0.012 0.000 0.648 189 V HN 0.554 nan 8.190 nan 0.000 0.447 190 A N 0.524 123.350 122.820 0.011 0.000 1.851 190 A HA -0.157 4.098 4.320 -0.109 0.000 0.216 190 A C 2.351 179.937 177.584 0.003 0.000 1.195 190 A CA 2.261 54.301 52.037 0.006 0.000 0.622 190 A CB -0.902 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 -0.728 119.837 120.570 -0.008 0.000 2.530 191 I HA -0.246 3.858 4.170 -0.109 0.000 0.257 191 I C 2.491 178.655 176.117 0.079 0.000 1.179 191 I CA 1.055 62.337 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 -0.101 4.154 4.320 -0.109 0.000 0.213 192 A C 2.275 179.922 177.584 0.105 0.000 1.195 192 A CA 1.333 53.432 52.037 0.103 0.000 0.610 192 A CB -0.962 18.074 19.000 0.061 0.000 0.837 192 A HN 0.248 nan 8.150 nan 0.000 0.444 193 V N 0.579 120.527 119.914 0.058 0.000 2.250 193 V HA -0.340 3.715 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 2.260 64.576 62.300 0.027 0.000 1.030 193 V CB -0.854 30.963 31.823 -0.010 0.000 0.643 193 V HN 0.600 nan 8.190 nan 0.000 0.445 194 L N -0.518 120.757 121.223 0.086 0.000 2.103 194 L HA -0.325 3.949 4.340 -0.109 0.000 0.215 194 L C 2.565 179.697 176.870 0.436 0.000 1.080 194 L CA 1.913 56.886 54.840 0.221 0.000 0.764 194 L CB -0.769 41.428 42.059 0.232 0.000 0.890 194 L HN 0.463 nan 8.230 nan 0.000 0.435 195 A N -0.197 122.858 122.820 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 1.541 53.659 52.037 0.135 0.000 0.606 195 A CB -1.064 18.025 19.000 0.148 0.000 0.849 195 A HN 0.278 nan 8.150 nan 0.000 0.445 196 V N -0.949 118.995 119.914 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 64.823 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 1.785 123.010 121.223 0.004 0.000 2.141 197 L HA -0.052 4.223 4.340 -0.109 0.000 0.209 197 L C 2.312 179.225 176.870 0.071 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 -2.054 116.722 118.700 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 1.062 122.305 121.223 0.034 0.000 1.988 199 L HA -0.005 4.269 4.340 -0.109 0.000 0.207 199 L C 1.726 178.613 176.870 0.030 0.000 1.071 199 L CA 1.485 56.332 54.840 0.012 0.000 0.744 199 L CB -0.922 41.137 42.059 -0.000 0.000 0.893 199 L HN 0.329 nan 8.230 nan 0.000 0.433 200 C N 1.131 120.453 119.300 0.036 0.000 2.434 200 C HA 0.251 4.645 4.460 -0.109 0.000 0.298 200 C C 1.386 176.412 174.990 0.060 0.000 1.495 200 C CA 0.320 59.361 59.018 0.039 0.000 1.756 200 C CB -2.489 25.270 27.740 0.033 0.000 1.647 200 C HN 0.841 nan 8.230 nan 0.000 0.579 201 G N 0.673 109.525 108.800 0.086 0.000 2.462 201 G HA2 0.163 4.058 3.960 -0.109 0.000 0.283 201 G HA3 0.163 4.058 3.960 -0.109 0.000 0.283 201 G C -0.256 174.740 174.900 0.160 0.000 1.043 201 G CA 0.111 45.287 45.100 0.127 0.000 1.300 201 G HN 1.060 nan 8.290 nan 0.000 0.518 202 A N 1.775 124.719 122.820 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 0.699 19.823 19.000 0.207 0.000 1.188 202 A HN 1.323 nan 8.150 nan 0.000 0.492 203 R N 1.286 121.826 120.500 0.066 0.000 2.437 203 R HA 0.229 4.504 4.340 -0.109 0.000 0.257 203 R C 0.371 176.622 176.300 -0.082 0.000 0.927 203 R CA -0.454 55.564 56.100 -0.136 0.000 1.078 203 R CB 0.085 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 0.717 177.085 176.300 0.112 0.000 1.649 204 R CA 0.336 56.463 56.100 0.046 0.000 1.185 204 R CB -0.785 29.549 30.300 0.057 0.000 1.258 204 R HN 0.160 nan 8.270 nan 0.000 0.656 205 T N 0.815 115.384 114.554 0.025 0.000 3.003 205 T HA -0.133 4.152 4.350 -0.109 0.000 0.270 205 T C 1.618 176.376 174.700 0.097 0.000 1.153 205 T CA 1.714 63.829 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 0.477 109.323 108.800 0.077 0.000 2.404 206 G HA2 -0.114 3.781 3.960 -0.109 0.000 0.215 206 G HA3 -0.114 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 0.898 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 0.387 120.367 119.914 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 2.206 64.541 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 60.243 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 -0.439 120.226 120.570 0.158 0.000 2.142 209 I HA -0.288 3.816 4.170 -0.109 0.000 0.240 209 I C 2.266 178.396 176.117 0.021 0.000 1.078 209 I CA 1.365 62.700 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 1.127 55.968 54.840 0.003 0.000 0.748 210 L CB -0.843 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 0.448 120.364 119.914 0.004 0.000 2.252 211 V HA -0.293 3.761 4.120 -0.109 0.000 0.249 211 V C 2.688 178.800 176.094 0.029 0.000 1.056 211 V CA 2.176 64.477 62.300 0.001 0.000 1.022 211 V CB -1.613 30.189 31.823 -0.035 0.000 0.641 211 V HN 0.605 nan 8.190 nan 0.000 0.445 212 G N -0.072 108.749 108.800 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 1.839 176.799 174.900 0.099 0.000 1.193 212 G CA 1.658 46.789 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 3.887 4.120 -0.109 0.000 0.252 213 V C 2.699 178.930 176.094 0.229 0.000 1.068 213 V CA 2.413 64.771 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 -0.107 119.891 119.914 0.140 0.000 2.244 214 V HA -0.177 3.878 4.120 -0.109 0.000 0.244 214 V C 2.501 178.679 176.094 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 -0.318 120.973 121.223 0.113 0.000 2.021 215 L HA -0.249 4.025 4.340 -0.109 0.000 0.215 215 L C 2.055 179.015 176.870 0.149 0.000 1.074 215 L CA 2.766 57.661 54.840 0.092 0.000 0.760 215 L CB -1.030 41.062 42.059 0.055 0.000 0.889 215 L HN 0.585 nan 8.230 nan 0.000 0.433 216 W N 0.499 121.803 121.300 0.006 0.000 2.333 216 W HA -0.257 4.377 4.660 -0.044 0.000 0.316 216 W C 2.391 178.931 176.519 0.036 0.000 1.215 216 W CA 2.908 60.266 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 0.844 115.593 114.554 0.325 0.000 2.803 217 T HA -0.216 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 1.761 63.905 62.100 0.074 0.000 1.136 217 T CB -0.882 68.132 68.868 0.243 0.000 0.864 217 T HN 0.324 nan 8.240 nan 0.000 0.467 218 A N 1.593 124.403 122.820 -0.017 0.000 1.835 218 A HA -0.047 4.208 4.320 -0.109 0.000 0.215 218 A C 2.316 179.833 177.584 -0.111 0.000 1.199 218 A CA 1.733 53.743 52.037 -0.045 0.000 0.615 218 A CB -1.067 17.927 19.000 -0.011 0.000 0.838 218 A HN 0.571 nan 8.150 nan 0.000 0.444 219 V N -1.595 118.248 119.914 -0.118 0.000 3.513 219 V HA 0.144 4.198 4.120 -0.109 0.000 0.311 219 V C 1.304 177.245 176.094 -0.255 0.000 1.218 219 V CA 0.760 62.973 62.300 -0.144 0.000 1.266 219 V CB -0.813 30.981 31.823 -0.048 0.000 1.074 219 V HN 0.317 nan 8.190 nan 0.000 0.421 220 L N 0.595 121.609 121.223 -0.348 0.000 2.622 220 L HA 0.224 4.499 4.340 -0.109 0.000 0.233 220 L C 1.997 178.625 176.870 -0.403 0.000 1.156 220 L CA 1.333 55.866 54.840 -0.512 0.000 0.866 220 L CB -0.857 40.820 42.059 -0.636 0.000 0.980 220 L HN 0.511 nan 8.230 nan 0.000 0.448 221 K N -1.643 118.580 120.400 -0.294 0.000 2.374 221 K HA 0.143 4.398 4.320 -0.109 0.000 0.196 221 K C 0.174 176.622 176.600 -0.253 0.000 1.023 221 K CA 0.096 56.227 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 -0.528 115.022 115.700 -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 64.022 63.200 -0.252 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 1.034 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 -0.018 118.972 119.070 -0.133 0.000 2.355 225 H HA 0.268 4.757 4.556 -0.111 0.000 0.303 225 H C 2.263 177.538 175.328 -0.088 0.000 1.061 225 H CA 1.518 57.500 56.048 -0.109 0.000 1.368 225 H CB -0.600 29.101 29.762 -0.101 0.000 1.412 225 H HN 0.510 nan 8.280 nan 0.000 0.523 226 A N 0.082 122.902 122.820 0.000 0.000 1.933 226 A HA -0.199 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 2.121 54.149 52.037 -0.014 0.000 0.628 226 A CB -0.982 17.828 19.000 -0.318 0.000 0.814 226 A HN 0.435 nan 8.150 nan 0.000 0.444 227 T N 0.440 115.055 114.554 0.103 0.000 2.674 227 T HA -0.113 4.171 4.350 -0.109 0.000 0.265 227 T C 1.797 176.484 174.700 -0.023 0.000 1.039 227 T CA 1.423 63.561 62.100 0.064 0.000 1.150 227 T CB -0.408 68.435 68.868 -0.042 0.000 0.864 227 T HN 0.360 nan 8.240 nan 0.000 0.427 228 L N 0.675 121.819 121.223 -0.130 0.000 2.127 228 L HA -0.169 4.105 4.340 -0.109 0.000 0.211 228 L C 2.958 179.773 176.870 -0.092 0.000 1.089 228 L CA 1.032 55.766 54.840 -0.176 0.000 0.757 228 L CB -0.669 41.233 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 2.382 179.986 177.584 0.034 0.000 1.186 229 A CA 1.852 53.910 52.037 0.036 0.000 0.624 229 A CB -1.326 17.774 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 1.554 176.487 174.900 0.057 0.000 1.214 230 G CA 1.859 47.004 45.100 0.075 0.000 0.785 230 G HN 0.411 nan 8.290 nan 0.000 0.596 231 V N 1.555 121.503 119.914 0.057 0.000 2.278 231 V HA -0.236 3.818 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 0.343 nan 8.190 nan 0.000 0.447 232 I N -0.067 120.386 120.570 -0.195 0.000 2.248 232 I HA -0.223 3.881 4.170 -0.109 0.000 0.248 232 I C 2.353 178.385 176.117 -0.141 0.000 1.107 232 I CA 1.744 62.882 61.300 -0.270 0.000 1.373 232 I CB -0.882 36.945 38.000 -0.288 0.000 1.055 232 I HN 0.238 nan 8.210 nan 0.000 0.418 233 V N 0.813 120.711 119.914 -0.026 0.000 2.255 233 V HA -0.085 3.969 4.120 -0.109 0.000 0.243 233 V C 2.648 178.859 176.094 0.195 0.000 1.038 233 V CA 1.754 64.099 62.300 0.075 0.000 1.008 233 V CB -1.605 30.266 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 1.321 176.402 174.900 0.303 0.000 1.113 234 G CA 0.741 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 -1.202 118.824 119.950 0.125 0.000 2.446 235 F HA 0.372 4.832 4.527 -0.112 0.000 0.292 235 F C 1.828 177.880 175.800 0.419 0.000 1.096 235 F CA -0.254 57.881 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 0.088 120.193 119.950 0.258 0.000 2.619 236 F HA 0.232 4.694 4.527 -0.107 0.000 0.293 236 F C 1.038 176.904 175.800 0.111 0.000 1.119 236 F CA -0.563 57.572 58.000 0.224 0.000 1.445 236 F CB -0.827 38.359 39.000 0.310 0.000 1.119 236 F HN -0.339 nan 8.300 nan 0.000 0.573 237 I N 3.081 123.740 120.570 0.148 0.000 2.664 237 I HA -0.012 4.092 4.170 -0.109 0.000 0.284 237 I C -1.962 174.040 176.117 -0.192 0.000 1.154 237 I CA -1.498 59.620 61.300 -0.304 0.000 1.402 237 I CB -0.282 37.583 38.000 -0.226 0.000 1.395 237 I HN -0.238 nan 8.210 nan 0.000 0.545 238 P HA -0.174 nan 4.420 nan 0.000 0.264 238 P C 0.073 177.356 177.300 -0.028 0.000 1.156 238 P CA 0.459 63.521 63.100 -0.064 0.000 0.756 238 P CB 0.574 32.273 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 -0.178 41.860 42.059 -0.036 0.000 1.192 239 L HN 0.033 nan 8.230 nan 0.000 0.484 240 K N 2.194 122.588 120.400 -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 0.598 33.047 32.500 -0.086 0.000 0.869 240 K HN 0.336 nan 8.250 nan 0.000 0.481 241 E N 3.041 123.231 120.200 -0.016 0.000 2.533 241 E HA -0.187 4.098 4.350 -0.109 0.000 0.201 241 E C 1.300 177.874 176.600 -0.043 0.000 1.097 241 E CA 0.396 56.804 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 0.864 121.169 120.400 -0.159 0.000 2.097 242 K HA -0.277 3.977 4.320 -0.109 0.000 0.214 242 K C 1.508 178.001 176.600 -0.179 0.000 1.052 242 K CA 2.250 58.411 56.287 -0.210 0.000 0.932 242 K CB -0.472 31.843 32.500 -0.308 0.000 0.716 242 K HN 0.417 nan 8.250 nan 0.000 0.455 243 H N -1.957 117.104 119.070 -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 29.610 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 -0.142 3.753 3.960 -0.109 0.000 0.194 244 G HA3 -0.142 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 0.080 0.000 2.799 245 R HA 0.770 5.044 4.340 -0.109 0.000 0.270 245 R C -1.174 175.179 176.300 0.090 0.000 1.010 245 R CA 0.163 56.292 56.100 0.048 0.000 0.916 245 R CB 1.597 31.904 30.300 0.012 0.000 1.228 245 R HN 0.267 nan 8.270 nan 0.000 0.469 246 S N 2.289 118.016 115.700 0.045 0.000 2.437 246 S HA 0.443 4.847 4.470 -0.109 0.000 0.305 246 S C -1.751 172.835 174.600 -0.024 0.000 1.109 246 S CA -1.907 56.325 58.200 0.053 0.000 1.099 246 S CB 1.306 64.524 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 0.877 63.902 63.100 -0.125 0.000 0.826 247 P CB 0.036 31.605 31.700 -0.217 0.000 0.790 248 A N 1.215 123.989 122.820 -0.076 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 17.536 19.000 -0.052 0.000 0.827 248 A HN 0.130 nan 8.150 nan 0.000 0.443 249 K N -0.367 120.029 120.400 -0.007 0.000 2.113 249 K HA -0.239 4.015 4.320 -0.109 0.000 0.208 249 K C 2.352 178.974 176.600 0.036 0.000 1.047 249 K CA 1.820 58.117 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 2.390 178.725 176.300 0.057 0.000 1.140 250 R CA 1.605 57.719 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 1.984 123.216 121.223 0.015 0.000 1.978 251 L HA -0.244 4.031 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 2.656 57.501 54.840 0.008 0.000 0.767 251 L CB -0.895 41.148 42.059 -0.027 0.000 0.890 251 L HN 0.430 nan 8.230 nan 0.000 0.434 252 E N -1.949 118.273 120.200 0.037 0.000 2.219 252 E HA -0.344 3.940 4.350 -0.109 0.000 0.198 252 E C 2.049 178.704 176.600 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 -1.289 117.807 119.070 0.043 0.000 2.415 253 H HA 0.066 4.556 4.556 -0.110 0.000 0.297 253 H C 1.774 177.152 175.328 0.084 0.000 1.048 253 H CA 1.364 57.447 56.048 0.059 0.000 1.365 253 H CB 0.410 30.181 29.762 0.017 0.000 1.421 253 H HN 0.068 nan 8.280 nan 0.000 0.533 254 V N 0.044 120.053 119.914 0.159 0.000 2.719 254 V HA -0.134 3.920 4.120 -0.109 0.000 0.252 254 V C 2.189 178.418 176.094 0.225 0.000 1.065 254 V CA 1.008 63.409 62.300 0.169 0.000 1.086 254 V CB -0.398 31.496 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 4.186 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 1.790 56.703 54.840 0.121 0.000 0.752 255 L CB -0.918 41.148 42.059 0.011 0.000 0.906 255 L HN 0.366 nan 8.230 nan 0.000 0.436 256 H N 0.789 119.846 119.070 -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 2.739 58.743 56.048 -0.072 0.000 1.213 256 H CB -1.368 28.267 29.762 -0.211 0.000 1.349 256 H HN 0.250 nan 8.280 nan 0.000 0.487 257 P HA -0.214 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 1.936 64.938 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 0.573 121.850 121.300 -0.038 0.000 2.290 258 W HA -0.214 4.409 4.660 -0.062 0.000 0.318 258 W C 2.681 179.240 176.519 0.066 0.000 1.248 258 W CA 2.039 59.394 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 -1.580 118.493 119.914 0.265 0.000 2.307 259 V HA -0.130 3.924 4.120 -0.109 0.000 0.245 259 V C 2.039 178.248 176.094 0.192 0.000 1.045 259 V CA 2.058 64.471 62.300 0.188 0.000 1.024 259 V CB -1.815 30.059 31.823 0.085 0.000 0.651 259 V HN 0.136 nan 8.190 nan 0.000 0.449 260 A N -1.383 121.559 122.820 0.204 0.000 2.067 260 A HA -0.009 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 1.723 53.913 52.037 0.255 0.000 0.661 260 A CB -0.592 18.606 19.000 0.331 0.000 0.801 260 A HN 0.679 nan 8.150 nan 0.000 0.452 261 Y N -2.267 118.040 120.300 0.012 0.000 2.422 261 Y HA 0.257 4.740 4.550 -0.111 0.000 0.291 261 Y C 1.933 177.823 175.900 -0.017 0.000 1.144 261 Y CA 0.453 58.533 58.100 -0.034 0.000 1.208 261 Y CB -0.363 38.023 38.460 -0.124 0.000 1.195 261 Y HN 0.260 nan 8.280 nan 0.000 0.535 262 L N -0.805 120.536 121.223 0.197 0.000 2.187 262 L HA 0.074 4.348 4.340 -0.109 0.000 0.197 262 L C 1.872 178.846 176.870 0.174 0.000 1.090 262 L CA 1.052 55.995 54.840 0.172 0.000 0.781 262 L CB -0.906 41.313 42.059 0.266 0.000 0.956 262 L HN -0.074 nan 8.230 nan 0.000 0.463 263 I N -0.287 120.406 120.570 0.204 0.000 2.043 263 I HA -0.302 3.802 4.170 -0.109 0.000 0.223 263 I C 2.421 178.629 176.117 0.151 0.000 1.026 263 I CA 1.136 62.540 61.300 0.173 0.000 1.326 263 I CB -1.593 36.505 38.000 0.163 0.000 1.060 263 I HN 0.229 nan 8.210 nan 0.000 0.386 264 L N 1.150 122.442 121.223 0.115 0.000 2.077 264 L HA -0.250 4.024 4.340 -0.109 0.000 0.231 264 L C 0.124 177.054 176.870 0.100 0.000 1.100 264 L CA 3.003 57.879 54.840 0.060 0.000 0.819 264 L CB -2.705 39.374 42.059 0.035 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 64.417 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 0.210 0.000 1.073 266 L CA 1.595 56.541 54.840 0.177 0.000 0.753 266 L CB -0.741 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 0.441 120.421 119.950 0.049 0.000 2.161 267 F HA -0.252 4.207 4.527 -0.112 0.000 0.300 267 F C 2.216 178.003 175.800 -0.021 0.000 1.089 267 F CA 1.390 59.391 58.000 0.002 0.000 1.282 267 F CB -0.398 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 -0.548 122.125 122.820 -0.244 0.000 2.066 268 A HA -0.124 4.130 4.320 -0.109 0.000 0.218 268 A C 1.995 179.470 177.584 -0.181 0.000 1.157 268 A CA 1.072 52.880 52.037 -0.382 0.000 0.670 268 A CB -1.483 17.366 19.000 -0.252 0.000 0.804 268 A HN 0.543 nan 8.150 nan 0.000 0.453 269 F N 0.548 120.406 119.950 -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 58.675 58.000 -0.034 0.000 1.435 269 F CB -0.108 38.908 39.000 0.026 0.000 1.078 269 F HN 0.214 nan 8.300 nan 0.000 0.546 270 A N -0.112 122.584 122.820 -0.206 0.000 1.997 270 A HA 0.065 4.319 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 1.179 53.039 52.037 -0.294 0.000 0.698 270 A CB -0.437 18.470 19.000 -0.154 0.000 0.842 270 A HN 0.464 nan 8.150 nan 0.000 0.458 271 N N -0.373 118.079 118.700 -0.413 0.000 2.407 271 N HA 0.225 4.900 4.740 -0.109 0.000 0.182 271 N C 1.483 176.858 175.510 -0.226 0.000 1.079 271 N CA 0.739 53.585 53.050 -0.340 0.000 0.882 271 N CB 0.004 38.189 38.487 -0.503 0.000 1.106 271 N HN 0.325 nan 8.380 nan 0.000 0.461 272 A N 0.780 123.451 122.820 -0.249 0.000 2.168 272 A HA 0.193 4.447 4.320 -0.109 0.000 0.215 272 A C 1.639 179.179 177.584 -0.075 0.000 1.152 272 A CA 0.661 52.618 52.037 -0.133 0.000 0.716 272 A CB -0.773 18.149 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 -0.098 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 0.178 175.020 174.900 -0.097 0.000 0.765 273 G CA 0.191 45.195 45.100 -0.160 0.000 2.051 273 G HN 0.440 nan 8.290 nan 0.000 0.602 274 V N 1.631 121.510 119.914 -0.057 0.000 2.572 274 V HA 0.438 4.492 4.120 -0.109 0.000 0.291 274 V C 0.624 176.685 176.094 -0.055 0.000 1.039 274 V CA -0.334 61.941 62.300 -0.042 0.000 1.055 274 V CB 1.480 33.274 31.823 -0.048 0.000 0.969 274 V HN 0.366 nan 8.190 nan 0.000 0.482 275 S N 5.757 121.431 115.700 -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 57.520 58.200 -0.056 0.000 1.054 275 S CB 0.729 63.910 63.200 -0.032 0.000 0.956 275 S HN 0.763 nan 8.310 nan 0.000 0.490 276 L N 4.100 125.260 121.223 -0.105 0.000 2.388 276 L HA 0.413 4.688 4.340 -0.109 0.000 0.209 276 L C 1.557 178.373 176.870 -0.090 0.000 1.061 276 L CA 0.356 55.124 54.840 -0.120 0.000 0.834 276 L CB -1.427 40.586 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 1.082 56.861 55.803 -0.041 0.000 1.296 277 Q CB -0.661 28.061 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 -0.032 0.000 1.008 278 G HN 0.473 nan 8.290 nan 0.000 0.777 279 V N 2.083 121.976 119.914 -0.035 0.000 2.235 279 V HA 0.415 4.469 4.120 -0.109 0.000 0.266 279 V C 1.461 177.547 176.094 -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 1.323 63.426 62.100 0.006 0.000 1.125 280 T CB -0.666 68.210 68.868 0.013 0.000 0.848 280 T HN 0.966 nan 8.240 nan 0.000 0.503 281 L N 0.963 122.230 121.223 0.073 0.000 3.760 281 L HA -0.155 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 -0.401 54.528 54.840 0.147 0.000 0.941 281 L CB -2.181 40.052 42.059 0.290 0.000 1.244 281 L HN 0.026 nan 8.230 nan 0.000 0.789 282 D N 1.856 122.308 120.400 0.086 0.000 2.351 282 D HA 0.097 4.672 4.640 -0.109 0.000 0.232 282 D C 1.537 177.884 176.300 0.078 0.000 1.275 282 D CA 0.991 55.032 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 3.901 283 G HA2 -0.324 3.570 3.960 -0.109 0.000 0.234 283 G HA3 -0.324 3.570 3.960 -0.109 0.000 0.234 283 G C 1.491 176.431 174.900 0.067 0.000 0.906 283 G CA 0.947 46.084 45.100 0.062 0.000 0.722 283 G HN 0.462 nan 8.290 nan 0.000 1.399 284 L N 1.056 122.310 121.223 0.052 0.000 2.283 284 L HA -0.117 4.157 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 2.407 57.272 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 0.465 nan 8.230 nan 0.000 0.439 285 T N -2.411 112.177 114.554 0.056 0.000 2.918 285 T HA -0.198 4.086 4.350 -0.109 0.000 0.271 285 T C 2.010 176.737 174.700 0.045 0.000 1.104 285 T CA 1.369 63.505 62.100 0.061 0.000 1.114 285 T CB -0.171 68.774 68.868 0.129 0.000 0.855 285 T HN 0.506 nan 8.240 nan 0.000 0.518 286 S N 0.283 116.036 115.700 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 58.149 58.200 0.115 0.000 0.920 286 S CB -0.376 62.951 63.200 0.211 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 1.511 62.830 61.300 0.032 0.000 1.317 287 I CB -0.644 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 1.772 122.998 121.223 0.006 0.000 2.026 288 L HA -0.156 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 -2.055 39.994 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 0.118 177.325 177.300 -0.155 0.000 1.156 289 P CA 0.342 63.298 63.100 -0.241 0.000 0.756 289 P CB -0.007 31.395 31.700 -0.497 0.000 0.764 290 L N 3.495 124.637 121.223 -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 1.397 56.203 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 3.733 112.429 108.800 -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 45.831 45.100 -0.440 0.000 0.755 291 G HN 0.767 nan 8.290 nan 0.000 0.622 292 I N 0.234 120.819 120.570 0.025 0.000 2.285 292 I HA -0.217 3.888 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 1.700 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 2.554 178.631 176.117 -0.067 0.000 1.096 293 I CA 1.200 62.498 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 1.256 124.000 122.820 -0.127 0.000 1.892 294 A HA -0.171 4.084 4.320 -0.109 0.000 0.218 294 A C 2.323 179.717 177.584 -0.317 0.000 1.188 294 A CA 2.352 54.304 52.037 -0.142 0.000 0.631 294 A CB -1.498 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 0.138 108.535 108.800 -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 1.488 176.210 174.900 -0.297 0.000 1.164 295 G CA 1.304 46.047 45.100 -0.594 0.000 0.768 295 G HN 0.985 nan 8.290 nan 0.000 0.560 296 L N -1.399 119.501 121.223 -0.538 0.000 2.567 296 L HA 0.502 4.777 4.340 -0.109 0.000 0.225 296 L C 2.153 178.858 176.870 -0.276 0.000 1.119 296 L CA 0.364 54.755 54.840 -0.747 0.000 0.871 296 L CB 0.003 41.566 42.059 -0.827 0.000 1.036 296 L HN 0.181 nan 8.230 nan 0.000 0.459 297 L N -0.333 120.797 121.223 -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 -2.103 118.443 120.570 -0.040 0.000 4.244 298 I HA 0.112 4.216 4.170 -0.109 0.000 0.318 298 I C 2.077 178.203 176.117 0.014 0.000 1.282 298 I CA 0.530 61.846 61.300 0.026 0.000 1.276 298 I CB 0.347 38.411 38.000 0.107 0.000 1.183 298 I HN 0.131 nan 8.210 nan 0.000 0.431 299 G N 1.058 109.831 108.800 -0.044 0.000 2.527 299 G HA2 -0.212 3.682 3.960 -0.109 0.000 0.219 299 G HA3 -0.212 3.682 3.960 -0.109 0.000 0.219 299 G C 1.533 176.412 174.900 -0.036 0.000 1.117 299 G CA 0.688 45.766 45.100 -0.037 0.000 0.759 299 G HN 0.306 nan 8.290 nan 0.000 0.556 300 K N 0.036 120.416 120.400 -0.033 0.000 2.172 300 K HA 0.049 4.303 4.320 -0.109 0.000 0.203 300 K C -0.339 176.280 176.600 0.032 0.000 1.040 300 K CA 0.558 56.847 56.287 0.003 0.000 0.974 300 K CB -0.140 32.363 32.500 0.006 0.000 0.857 300 K HN 0.171 nan 8.250 nan 0.000 0.464 301 P HA -0.071 nan 4.420 nan 0.000 0.225 301 P C 0.736 178.064 177.300 0.046 0.000 1.156 301 P CA 0.979 64.106 63.100 0.045 0.000 0.787 301 P CB 0.278 32.007 31.700 0.047 0.000 0.802 302 L N -0.327 120.920 121.223 0.039 0.000 2.728 302 L HA 0.278 4.552 4.340 -0.109 0.000 0.235 302 L C 1.777 178.649 176.870 0.003 0.000 1.197 302 L CA 0.607 55.466 54.840 0.032 0.000 0.992 302 L CB -0.955 41.130 42.059 0.044 0.000 1.263 302 L HN 0.023 nan 8.230 nan 0.000 0.484 303 G N -1.129 107.674 108.800 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 1.409 176.263 174.900 -0.077 0.000 1.142 303 G CA -0.054 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 0.520 121.114 120.570 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 0.500 61.914 61.300 0.190 0.000 1.425 304 I CB 0.036 38.141 38.000 0.175 0.000 1.094 304 I HN 0.159 nan 8.210 nan 0.000 0.425 305 S N 1.843 117.563 115.700 0.035 0.000 3.612 305 S HA 0.038 4.442 4.470 -0.109 0.000 0.214 305 S C 0.772 175.351 174.600 -0.036 0.000 1.178 305 S CA 0.245 58.471 58.200 0.043 0.000 1.121 305 S CB -0.715 62.496 63.200 0.017 0.000 1.344 305 S HN 0.434 nan 8.310 nan 0.000 0.447 306 L N -0.143 121.029 121.223 -0.085 0.000 2.437 306 L HA 0.343 4.618 4.340 -0.109 0.000 0.188 306 L C 0.996 177.816 176.870 -0.082 0.000 1.123 306 L CA 0.050 54.770 54.840 -0.199 0.000 0.981 306 L CB -0.357 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 1.475 121.517 119.950 0.153 0.000 2.102 307 F HA -0.090 4.371 4.527 -0.110 0.000 0.298 307 F C 1.993 177.918 175.800 0.208 0.000 1.105 307 F CA 0.879 58.979 58.000 0.167 0.000 1.239 307 F CB -1.130 37.949 39.000 0.131 0.000 0.991 307 F HN 0.117 nan 8.300 nan 0.000 0.474 308 C N 1.304 120.839 119.300 0.393 0.000 3.479 308 C HA -0.039 4.356 4.460 -0.109 0.000 0.546 308 C C 1.135 176.343 174.990 0.363 0.000 1.207 308 C CA -0.348 58.854 59.018 0.306 0.000 1.334 308 C CB -2.424 25.466 27.740 0.252 0.000 1.611 308 C HN 0.779 nan 8.230 nan 0.000 0.640 309 W N -1.286 120.080 121.300 0.110 0.000 0.699 309 W HA 0.034 4.628 4.660 -0.110 0.000 0.135 309 W C 0.220 176.787 176.519 0.079 0.000 0.595 309 W CA -0.011 57.377 57.345 0.072 0.000 0.323 309 W CB -0.500 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 0.599 122.027 121.223 0.342 0.000 2.547 310 L HA 0.323 4.598 4.340 -0.109 0.000 0.218 310 L C 2.405 179.447 176.870 0.287 0.000 1.048 310 L CA 1.639 56.641 54.840 0.271 0.000 0.859 310 L CB -1.217 40.967 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 2.002 179.855 177.584 0.449 0.000 1.156 311 A CA 0.694 53.061 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 -0.695 120.692 121.223 0.273 0.000 2.298 312 L HA 0.117 4.391 4.340 -0.109 0.000 0.209 312 L C 2.011 178.914 176.870 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 0.401 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 0.110 176.447 176.300 0.063 0.000 1.121 313 R CA 0.262 56.343 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 1.329 122.614 121.223 0.104 0.000 3.084 314 L HA 0.229 4.504 4.340 -0.109 0.000 0.238 314 L C 0.225 177.125 176.870 0.049 0.000 1.327 314 L CA -0.227 54.718 54.840 0.175 0.000 1.094 314 L CB 0.313 42.493 42.059 0.202 0.000 1.477 314 L HN -0.153 nan 8.230 nan 0.000 0.514 315 K N 1.030 121.430 120.400 -0.001 0.000 3.045 315 K HA 0.369 4.624 4.320 -0.109 0.000 0.214 315 K C 0.367 176.925 176.600 -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 -0.991 120.169 121.223 -0.105 0.000 2.953 316 L HA 0.443 4.717 4.340 -0.109 0.000 0.258 316 L C 0.324 177.009 176.870 -0.308 0.000 1.100 316 L CA 0.243 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 0.303 nan 8.230 nan 0.000 0.540 317 A N -0.159 122.340 122.820 -0.535 0.000 2.199 317 A HA 0.119 4.374 4.320 -0.109 0.000 0.226 317 A C -0.731 176.450 177.584 -0.671 0.000 2.886 317 A CA -0.576 51.144 52.037 -0.529 0.000 1.837 317 A CB -1.276 17.485 19.000 -0.398 0.000 0.196 317 A HN 0.267 nan 8.150 nan 0.000 0.751 318 H N 0.574 119.596 119.070 -0.080 0.000 2.887 318 H HA 0.491 4.981 4.556 -0.109 0.000 0.300 318 H C -0.515 174.672 175.328 -0.236 0.000 1.038 318 H CA -0.789 55.196 56.048 -0.105 0.000 1.352 318 H CB 0.876 30.605 29.762 -0.056 0.000 1.473 318 H HN 0.269 nan 8.280 nan 0.000 0.503 319 L N 4.320 125.479 121.223 -0.108 0.000 2.483 319 L HA 0.066 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 -0.865 53.873 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 0.365 nan 8.230 nan 0.000 0.487 320 P HA -0.078 nan 4.420 nan 0.000 0.217 320 P C -0.723 176.502 177.300 -0.124 0.000 1.151 320 P CA 0.564 63.465 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 -2.179 117.987 120.200 -0.056 0.000 2.631 321 E HA -0.085 4.199 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 0.596 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 1.194 110.003 108.800 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 0.915 175.824 174.900 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 -3.279 111.286 114.554 0.018 0.000 5.193 323 T HA 0.497 4.781 4.350 -0.109 0.000 0.380 323 T C 1.415 176.110 174.700 -0.009 0.000 1.047 323 T CA 1.836 63.942 62.100 0.011 0.000 0.901 323 T CB 0.336 69.208 68.868 0.006 0.000 1.613 323 T HN 1.213 nan 8.240 nan 0.000 0.435 324 T N -2.867 111.693 114.554 0.010 0.000 3.855 324 T HA 0.353 4.637 4.350 -0.109 0.000 0.313 324 T C 0.385 175.101 174.700 0.028 0.000 0.938 324 T CA -0.722 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 1.238 121.540 120.300 0.003 0.000 2.887 325 Y HA -0.440 4.045 4.550 -0.110 0.000 0.467 325 Y C 1.797 177.721 175.900 0.039 0.000 1.191 325 Y CA 0.495 58.602 58.100 0.011 0.000 2.539 325 Y CB -1.097 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 0.868 120.837 119.800 0.282 0.000 2.561 326 Q HA -0.214 4.061 4.340 -0.109 0.000 0.217 326 Q C 1.546 177.659 176.000 0.189 0.000 0.980 326 Q CA 1.220 57.146 55.803 0.205 0.000 0.927 326 Q CB -0.211 28.655 28.738 0.214 0.000 0.980 326 Q HN 0.373 nan 8.270 nan 0.000 0.525 327 Q N 0.369 120.268 119.800 0.166 0.000 2.415 327 Q HA -0.030 4.244 4.340 -0.109 0.000 0.206 327 Q C 1.319 177.365 176.000 0.078 0.000 0.946 327 Q CA 0.023 55.901 55.803 0.126 0.000 0.951 327 Q CB 0.305 29.098 28.738 0.091 0.000 1.026 327 Q HN 0.326 nan 8.270 nan 0.000 0.510 328 I N 0.226 120.848 120.570 0.086 0.000 2.867 328 I HA -0.117 3.987 4.170 -0.109 0.000 0.265 328 I C 1.922 178.056 176.117 0.028 0.000 1.162 328 I CA 0.666 62.009 61.300 0.071 0.000 1.471 328 I CB 0.088 38.151 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 4.359 4.480 -0.109 0.000 0.263 329 M C 1.250 177.438 176.300 -0.187 0.000 1.066 329 M CA 1.602 56.887 55.300 -0.024 0.000 1.087 329 M CB -0.614 31.990 32.600 0.006 0.000 1.406 329 M HN -0.029 nan 8.290 nan 0.000 0.459 330 V N 0.014 119.795 119.914 -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 0.720 62.824 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 1.336 121.174 119.914 -0.128 0.000 2.283 331 V HA -0.082 3.972 4.120 -0.109 0.000 0.243 331 V C 2.654 178.604 176.094 -0.240 0.000 1.039 331 V CA 2.075 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 -0.466 108.107 108.800 -0.377 0.000 2.615 332 G HA2 -0.166 3.728 3.960 -0.109 0.000 0.213 332 G HA3 -0.166 3.728 3.960 -0.109 0.000 0.213 332 G C 1.387 176.322 174.900 0.058 0.000 1.135 332 G CA 0.666 45.466 45.100 -0.500 0.000 0.772 332 G HN 0.528 nan 8.290 nan 0.000 0.542 333 I N -0.471 120.068 120.570 -0.053 0.000 2.585 333 I HA 0.066 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 0.282 61.566 61.300 -0.027 0.000 1.455 333 I CB -0.033 37.891 38.000 -0.127 0.000 1.111 333 I HN 0.098 nan 8.210 nan 0.000 0.433 334 L N 0.119 121.312 121.223 -0.049 0.000 2.217 334 L HA -0.146 4.128 4.340 -0.109 0.000 0.211 334 L C 1.846 178.712 176.870 -0.007 0.000 1.107 334 L CA 0.635 55.446 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 1.037 120.341 119.300 0.007 0.000 2.428 335 C HA 0.140 4.534 4.460 -0.109 0.000 0.347 335 C C 1.796 176.865 174.990 0.132 0.000 1.345 335 C CA 0.411 59.473 59.018 0.074 0.000 1.586 335 C CB -2.031 25.775 27.740 0.111 0.000 1.638 335 C HN 0.603 nan 8.230 nan 0.000 0.597 336 G N 0.278 109.134 108.800 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 0.405 175.355 174.900 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 -2.424 118.209 120.570 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 1.670 110.589 108.800 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 1.584 121.606 119.950 0.120 0.000 3.244 339 F HA -0.481 3.983 4.527 -0.106 0.000 0.299 339 F C 2.932 178.783 175.800 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 -0.320 114.079 114.554 -0.259 0.000 2.684 340 T HA -0.281 4.003 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 1.983 63.970 62.100 -0.187 0.000 1.148 340 T CB -0.480 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 1.636 121.268 119.600 0.052 0.000 2.144 341 M HA -0.056 4.359 4.480 -0.109 0.000 0.260 341 M C 2.559 178.979 176.300 0.200 0.000 1.067 341 M CA 1.372 56.733 55.300 0.102 0.000 1.095 341 M CB -1.578 31.084 32.600 0.103 0.000 1.365 341 M HN 0.403 nan 8.290 nan 0.000 0.406 342 S N 0.327 116.129 115.700 0.170 0.000 2.348 342 S HA 0.051 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 0.720 59.004 58.200 0.141 0.000 0.974 342 S CB -0.163 63.114 63.200 0.129 0.000 0.868 342 S HN 0.415 nan 8.310 nan 0.000 0.459 343 I N 1.028 121.698 120.570 0.166 0.000 2.229 343 I HA -0.289 3.816 4.170 -0.109 0.000 0.250 343 I C 2.158 178.417 176.117 0.238 0.000 1.096 343 I CA 1.617 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 59.578 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 1.114 121.589 120.570 -0.158 0.000 2.657 345 I HA -0.265 3.839 4.170 -0.109 0.000 0.261 345 I C 2.507 178.460 176.117 -0.273 0.000 1.212 345 I CA 1.351 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 0.891 123.634 122.820 -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 1.508 53.507 52.037 -0.064 0.000 0.622 346 A CB -0.596 18.467 19.000 0.105 0.000 0.824 346 A HN 0.509 nan 8.150 nan 0.000 0.444 347 S N 0.112 115.753 115.700 -0.099 0.000 2.402 347 S HA -0.069 4.335 4.470 -0.109 0.000 0.229 347 S C 1.894 176.363 174.600 -0.220 0.000 1.021 347 S CA 1.306 59.457 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 1.313 122.287 121.223 -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 1.286 55.851 54.840 -0.458 0.000 0.745 348 L CB -0.872 40.809 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 53.377 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 0.302 nan 8.150 nan 0.000 0.443 350 F N -2.465 117.466 119.950 -0.032 0.000 2.376 350 F HA 0.462 4.923 4.527 -0.110 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 -0.016 0.000 1.100 350 F CB -1.159 37.849 39.000 0.013 0.000 1.360 350 F HN 0.349 nan 8.300 nan 0.000 0.649 351 G N 0.427 109.332 108.800 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 1.619 176.529 174.900 0.016 0.000 1.945 351 G CA 1.643 46.773 45.100 0.050 0.000 2.104 351 G HN 0.399 nan 8.290 nan 0.000 0.891 352 S N -0.490 115.202 115.700 -0.013 0.000 2.486 352 S HA 0.430 4.834 4.470 -0.109 0.000 0.220 352 S C 0.777 175.376 174.600 -0.001 0.000 1.011 352 S CA 0.664 58.844 58.200 -0.032 0.000 0.921 352 S CB 0.419 63.572 63.200 -0.078 0.000 0.785 352 S HN 0.535 nan 8.310 nan 0.000 0.517 353 V N 2.486 122.425 119.914 0.041 0.000 2.612 353 V HA 0.308 4.362 4.120 -0.109 0.000 0.301 353 V C 0.005 176.169 176.094 0.117 0.000 1.046 353 V CA -1.130 61.215 62.300 0.073 0.000 0.946 353 V CB 1.311 33.191 31.823 0.096 0.000 1.003 353 V HN 0.176 nan 8.190 nan 0.000 0.459 354 D N 4.577 125.020 120.400 0.072 0.000 6.372 354 D HA -0.135 4.440 4.640 -0.109 0.000 0.176 354 D C -1.995 174.311 176.300 0.010 0.000 1.233 354 D CA 0.244 54.264 54.000 0.032 0.000 0.829 354 D CB 0.352 41.163 40.800 0.018 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 0.530 32.250 31.700 0.033 0.000 1.818 356 E N 0.297 120.470 120.200 -0.046 0.000 2.535 356 E HA 0.072 4.357 4.350 -0.109 0.000 0.216 356 E C 1.142 177.740 176.600 -0.003 0.000 0.845 356 E CA 0.181 56.563 56.400 -0.031 0.000 1.306 356 E CB -0.116 29.577 29.700 -0.013 0.000 1.291 356 E HN 0.164 nan 8.360 nan 0.000 0.635 357 L N -0.624 120.580 121.223 -0.032 0.000 2.611 357 L HA 0.425 4.699 4.340 -0.109 0.000 0.229 357 L C 1.437 178.269 176.870 -0.065 0.000 1.137 357 L CA 0.609 55.478 54.840 0.050 0.000 0.901 357 L CB -0.264 41.714 42.059 -0.136 0.000 1.098 357 L HN 0.030 nan 8.230 nan 0.000 0.456 358 I N 0.030 120.555 120.570 -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 61.787 61.300 0.029 0.000 1.480 358 I CB 0.025 38.083 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 0.905 53.857 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 1.001 122.292 121.300 -0.016 0.000 2.560 360 W HA 0.208 4.803 4.660 -0.109 0.000 0.303 360 W C 2.669 179.200 176.519 0.020 0.000 1.151 360 W CA 0.899 58.238 57.345 -0.010 0.000 1.426 360 W CB -0.564 28.872 29.460 -0.040 0.000 1.135 360 W HN 0.004 nan 8.180 nan 0.000 0.522 361 A N 0.706 123.702 122.820 0.293 0.000 1.915 361 A HA -0.336 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 2.585 54.769 52.037 0.245 0.000 0.647 361 A CB -0.897 18.294 19.000 0.317 0.000 0.825 361 A HN 0.229 nan 8.150 nan 0.000 0.456 362 K N -0.468 120.014 120.400 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 1.672 58.017 56.287 0.097 0.000 0.929 362 K CB -0.539 31.987 32.500 0.043 0.000 0.714 362 K HN 0.514 nan 8.250 nan 0.000 0.443 363 L N -0.675 120.595 121.223 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 1.767 56.659 54.840 0.087 0.000 0.751 363 L CB -1.122 40.986 42.059 0.082 0.000 0.889 363 L HN 0.489 nan 8.230 nan 0.000 0.432 364 G N 1.063 109.964 108.800 0.169 0.000 2.529 364 G HA2 -0.313 3.581 3.960 -0.109 0.000 0.219 364 G HA3 -0.313 3.581 3.960 -0.109 0.000 0.219 364 G C 1.347 176.295 174.900 0.079 0.000 1.177 364 G CA 1.250 46.423 45.100 0.121 0.000 0.773 364 G HN 0.612 nan 8.290 nan 0.000 0.573 365 I N -1.574 119.050 120.570 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 38.172 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 0.982 55.887 54.840 0.108 0.000 0.852 366 L CB 0.104 42.229 42.059 0.111 0.000 1.128 366 L HN 0.050 nan 8.230 nan 0.000 0.482 367 V N 0.052 120.004 119.914 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 -1.314 30.548 31.823 0.065 0.000 0.638 367 V HN 0.528 nan 8.190 nan 0.000 0.453 368 G N -1.174 107.654 108.800 0.046 0.000 2.562 368 G HA2 -0.353 3.542 3.960 -0.109 0.000 0.223 368 G HA3 -0.353 3.542 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 1.607 46.730 45.100 0.038 0.000 0.742 368 G HN 0.477 nan 8.290 nan 0.000 0.587 369 S N 0.022 115.750 115.700 0.048 0.000 2.335 369 S HA -0.007 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 0.957 59.187 58.200 0.050 0.000 0.985 369 S CB -0.238 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 1.200 177.326 176.117 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 0.547 116.263 115.700 0.028 0.000 3.864 371 S HA 0.145 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 0.286 58.510 58.200 0.040 0.000 1.072 371 S CB -0.130 63.097 63.200 0.045 0.000 1.383 371 S HN 0.458 nan 8.310 nan 0.000 0.458 372 S N -0.547 115.173 115.700 0.033 0.000 2.848 372 S HA 0.159 4.563 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 -0.741 62.478 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 4.754 4.320 -0.109 0.000 0.210 373 A C 1.654 179.223 177.584 -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 -4.235 115.714 119.914 0.059 0.000 3.219 374 V HA 0.251 4.305 4.120 -0.109 0.000 0.240 374 V C 1.529 177.720 176.094 0.161 0.000 1.222 374 V CA 0.300 62.702 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 2.883 123.520 120.570 0.113 0.000 3.454 375 I HA 0.249 4.353 4.170 -0.109 0.000 0.297 375 I C 1.734 177.926 176.117 0.125 0.000 1.298 375 I CA 1.420 62.794 61.300 0.125 0.000 1.297 375 I CB -0.465 37.596 38.000 0.101 0.000 1.017 375 I HN 0.509 nan 8.210 nan 0.000 0.528 376 G N -2.087 106.779 108.800 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 1.089 176.058 174.900 0.115 0.000 1.155 376 G CA -0.091 45.038 45.100 0.047 0.000 0.931 376 G HN 0.263 nan 8.290 nan 0.000 0.691 377 Y N 3.077 123.385 120.300 0.014 0.000 2.177 377 Y HA -0.009 4.476 4.550 -0.108 0.000 0.291 377 Y C 2.853 178.794 175.900 0.069 0.000 1.117 377 Y CA 1.835 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 0.194 nan 8.280 nan 0.000 0.505 378 S N 1.113 116.677 115.700 -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 59.323 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 1.848 123.227 121.223 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 55.031 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 -0.937 119.540 120.500 -0.039 0.000 2.773 381 R HA 0.033 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 -0.278 0.000 1.668 381 R HN 0.351 nan 8.270 nan 0.000 0.583 382 V N -0.537 119.345 119.914 -0.054 0.000 3.306 382 V HA 0.159 4.214 4.120 -0.109 0.000 0.264 382 V C 1.731 177.807 176.094 -0.030 0.000 1.149 382 V CA 0.607 62.874 62.300 -0.055 0.000 1.143 382 V CB -0.316 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 -0.027 120.478 120.500 0.008 0.000 2.237 383 R HA 0.318 4.592 4.340 -0.109 0.000 0.219 383 R C 0.262 176.567 176.300 0.008 0.000 1.080 383 R CA 0.705 56.822 56.100 0.028 0.000 0.995 383 R CB -0.246 30.104 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