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 2wlk_1_A DATA FIRST_RESID 11 DATA SEQUENCE KPRILNSDGS SNITRLGLEK RGWLDDHYHD LLTVSWPVFI TLITGLYLVT DATA SEQUENCE NALFALAYLA CGDVIENARP GSFTDAFFFS VQTMATIGYG KLIPIGPLAN DATA SEQUENCE TLVTLEALCG MLGLAVAASL IYARFTRPTA GVLFSSRMVI SDFEGKPTLM DATA SEQUENCE MRLANLRIEQ IIEADVHLVL VRSEISQEGM VFRRFHDLTL TRSRSPIFSL DATA SEQUENCE SWTVMHPIDH HSPIYGETDE TLRNSHSEFL VLFTGHHEAF AQNVHARHAY DATA SEQUENCE SCDEIIWGGH FVDVFTTLPD GRRALDLGKF HEIAQHHHHH H 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.600 176.600 -0.000 0.000 0.988 11 K CA 0.000 56.288 56.287 0.002 0.000 0.838 11 K CB 0.000 32.505 32.500 0.008 0.000 1.064 12 P HA 0.562 nan 4.420 nan 0.000 0.281 12 P C -0.671 176.621 177.300 -0.013 0.000 1.249 12 P CA -0.807 62.288 63.100 -0.008 0.000 0.810 12 P CB 1.012 32.706 31.700 -0.009 0.000 1.008 13 R N 1.961 122.451 120.500 -0.017 0.000 2.255 13 R HA 0.328 4.668 4.340 0.000 0.000 0.326 13 R C 0.796 177.077 176.300 -0.032 0.000 0.986 13 R CA -0.416 55.670 56.100 -0.023 0.000 0.847 13 R CB 0.497 30.782 30.300 -0.025 0.000 1.111 13 R HN 0.514 nan 8.270 nan 0.000 0.452 14 I N 3.849 124.395 120.570 -0.040 0.000 2.353 14 I HA -0.122 4.048 4.170 0.000 0.000 0.248 14 I C 0.414 176.503 176.117 -0.046 0.000 1.119 14 I CA 0.953 62.226 61.300 -0.044 0.000 1.417 14 I CB 0.199 38.163 38.000 -0.060 0.000 1.078 14 I HN 0.428 nan 8.210 nan 0.000 0.421 15 L N 1.110 122.298 121.223 -0.059 0.000 2.322 15 L HA 0.322 4.662 4.340 0.000 0.000 0.281 15 L C -0.273 176.542 176.870 -0.092 0.000 1.014 15 L CA -0.710 54.089 54.840 -0.069 0.000 0.815 15 L CB 1.197 43.211 42.059 -0.076 0.000 1.247 15 L HN 0.093 nan 8.230 nan 0.000 0.421 16 N N 0.560 119.198 118.700 -0.104 0.000 2.347 16 N HA 0.105 4.845 4.740 0.000 0.000 0.253 16 N C 0.898 176.269 175.510 -0.231 0.000 1.274 16 N CA -0.211 52.761 53.050 -0.131 0.000 0.941 16 N CB 0.992 39.414 38.487 -0.108 0.000 1.200 16 N HN 0.509 nan 8.380 nan 0.000 0.514 17 S N 0.165 115.695 115.700 -0.282 0.000 2.419 17 S HA -0.165 4.305 4.470 0.000 0.000 0.235 17 S C 0.915 175.062 174.600 -0.755 0.000 1.019 17 S CA 1.355 59.223 58.200 -0.553 0.000 0.982 17 S CB -0.263 62.686 63.200 -0.419 0.000 0.789 17 S HN 0.685 nan 8.310 nan 0.000 0.490 18 D N 0.041 120.208 120.400 -0.388 0.000 2.328 18 D HA 0.193 4.833 4.640 0.000 0.000 0.226 18 D C 1.198 177.365 176.300 -0.222 0.000 1.066 18 D CA 0.686 54.523 54.000 -0.273 0.000 0.861 18 D CB -0.657 40.072 40.800 -0.118 0.000 0.912 18 D HN 0.372 nan 8.370 nan 0.000 0.521 19 G N 0.678 109.331 108.800 -0.244 0.000 2.148 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 19 G C 0.383 175.234 174.900 -0.081 0.000 0.981 19 G CA 0.536 45.543 45.100 -0.154 0.000 0.670 19 G HN 0.822 nan 8.290 nan 0.000 0.528 20 S N -0.633 115.019 115.700 -0.079 0.000 2.585 20 S HA 0.644 5.114 4.470 0.000 0.000 0.273 20 S C 0.488 175.064 174.600 -0.041 0.000 1.339 20 S CA 0.565 58.737 58.200 -0.047 0.000 1.028 20 S CB 1.896 65.070 63.200 -0.043 0.000 0.906 20 S HN 1.011 nan 8.310 nan 0.000 0.528 21 S N 0.900 116.587 115.700 -0.020 0.000 2.545 21 S HA 0.272 4.742 4.470 0.000 0.000 0.275 21 S C 1.005 175.595 174.600 -0.016 0.000 1.299 21 S CA -0.735 57.458 58.200 -0.012 0.000 1.048 21 S CB 0.367 63.571 63.200 0.006 0.000 0.938 21 S HN 0.782 nan 8.310 nan 0.000 0.496 22 N N 3.123 121.812 118.700 -0.019 0.000 2.395 22 N HA 0.100 4.840 4.740 0.000 0.000 0.175 22 N C 0.275 175.778 175.510 -0.010 0.000 1.029 22 N CA 0.135 53.174 53.050 -0.018 0.000 0.897 22 N CB -0.180 38.293 38.487 -0.023 0.000 0.991 22 N HN 0.606 nan 8.380 nan 0.000 0.441 23 I N 1.866 122.433 120.570 -0.005 0.000 2.996 23 I HA -0.127 4.043 4.170 0.000 0.000 0.311 23 I C 0.363 176.480 176.117 0.000 0.000 1.219 23 I CA 0.706 62.007 61.300 0.000 0.000 1.452 23 I CB -0.776 37.229 38.000 0.008 0.000 1.319 23 I HN -0.022 nan 8.210 nan 0.000 0.564 24 T N 7.925 122.479 114.554 0.001 0.000 2.897 24 T HA 0.347 4.697 4.350 0.000 0.000 0.294 24 T C 0.487 175.188 174.700 0.003 0.000 1.004 24 T CA -0.633 61.467 62.100 0.001 0.000 1.106 24 T CB 0.774 69.642 68.868 0.001 0.000 0.949 24 T HN 0.445 nan 8.240 nan 0.000 0.520 25 R N 2.269 122.771 120.500 0.003 0.000 2.532 25 R HA 0.597 4.937 4.340 0.000 0.000 0.295 25 R C -0.924 175.378 176.300 0.003 0.000 0.968 25 R CA -0.817 55.285 56.100 0.003 0.000 0.916 25 R CB 1.463 31.765 30.300 0.004 0.000 1.124 25 R HN 0.469 nan 8.270 nan 0.000 0.463 26 L N 1.903 123.128 121.223 0.003 0.000 2.343 26 L HA 0.702 5.042 4.340 0.000 0.000 0.278 26 L C 0.085 176.957 176.870 0.003 0.000 0.996 26 L CA -0.482 54.360 54.840 0.003 0.000 0.831 26 L CB 2.035 44.096 42.059 0.003 0.000 1.232 26 L HN 0.964 nan 8.230 nan 0.000 0.413 27 G N 2.631 111.433 108.800 0.004 0.000 2.328 27 G HA2 0.374 4.334 3.960 0.000 0.000 0.299 27 G HA3 0.374 4.334 3.960 0.000 0.000 0.299 27 G C -0.983 173.921 174.900 0.006 0.000 1.435 27 G CA -0.630 44.472 45.100 0.004 0.000 0.865 27 G HN 0.422 nan 8.290 nan 0.000 0.601 28 L N -0.406 120.821 121.223 0.006 0.000 3.794 28 L HA 0.448 4.788 4.340 0.000 0.000 0.364 28 L C 1.616 178.492 176.870 0.010 0.000 1.297 28 L CA 0.792 55.637 54.840 0.008 0.000 1.130 28 L CB 0.306 42.370 42.059 0.007 0.000 1.442 28 L HN 0.837 nan 8.230 nan 0.000 0.616 29 E N 1.453 121.658 120.200 0.009 0.000 2.118 29 E HA 0.194 4.544 4.350 0.000 0.000 0.203 29 E C 0.754 177.362 176.600 0.014 0.000 0.958 29 E CA 0.741 57.147 56.400 0.010 0.000 0.957 29 E CB 0.436 30.140 29.700 0.007 0.000 1.205 29 E HN 0.277 nan 8.360 nan 0.000 0.494 30 K N -0.223 120.186 120.400 0.015 0.000 2.354 30 K HA 0.544 4.864 4.320 0.000 0.000 0.238 30 K C -0.801 175.816 176.600 0.027 0.000 1.068 30 K CA -0.685 55.614 56.287 0.020 0.000 0.925 30 K CB 1.254 33.760 32.500 0.011 0.000 1.286 30 K HN 0.382 nan 8.250 nan 0.000 0.500 31 R N -0.287 120.235 120.500 0.037 0.000 2.663 31 R HA 0.286 4.626 4.340 0.000 0.000 0.267 31 R C -0.620 175.713 176.300 0.055 0.000 1.038 31 R CA -0.793 55.341 56.100 0.056 0.000 0.886 31 R CB 0.605 30.953 30.300 0.080 0.000 1.249 31 R HN 0.742 nan 8.270 nan 0.000 0.463 32 G N 0.288 109.104 108.800 0.027 0.000 2.225 32 G HA2 0.224 4.184 3.960 0.000 0.000 0.245 32 G HA3 0.224 4.184 3.960 0.000 0.000 0.245 32 G C 0.439 175.421 174.900 0.137 0.000 1.249 32 G CA 0.280 45.346 45.100 -0.057 0.000 0.919 32 G HN 0.671 nan 8.290 nan 0.000 0.486 33 W N 4.275 125.668 121.300 0.155 0.000 2.443 33 W HA 0.450 5.110 4.660 0.000 0.000 0.335 33 W C 0.477 177.031 176.519 0.059 0.000 1.382 33 W CA -0.703 56.832 57.345 0.316 0.000 1.305 33 W CB -0.910 28.799 29.460 0.415 0.000 1.283 33 W HN 0.937 nan 8.180 nan 0.000 0.567 34 L N 3.095 124.358 121.223 0.065 0.000 1.129 34 L HA -0.258 4.082 4.340 0.000 0.000 0.369 34 L C 1.569 178.497 176.870 0.097 0.000 1.005 34 L CA 1.151 56.037 54.840 0.077 0.000 1.201 34 L CB -0.498 41.614 42.059 0.088 0.000 0.072 34 L HN 0.936 nan 8.230 nan 0.000 0.259 35 D N 1.384 121.832 120.400 0.080 0.000 2.379 35 D HA -0.097 4.543 4.640 0.000 0.000 0.243 35 D C 0.480 176.867 176.300 0.144 0.000 1.088 35 D CA 0.944 55.000 54.000 0.093 0.000 0.925 35 D CB -0.087 40.748 40.800 0.059 0.000 0.888 35 D HN 0.561 nan 8.370 nan 0.000 0.529 36 D N 0.640 121.135 120.400 0.158 0.000 2.613 36 D HA -0.031 4.609 4.640 0.000 0.000 0.312 36 D C 0.993 177.402 176.300 0.182 0.000 1.202 36 D CA -0.448 53.650 54.000 0.164 0.000 0.825 36 D CB -0.009 40.858 40.800 0.111 0.000 1.113 36 D HN 0.320 nan 8.370 nan 0.000 0.502 37 H N 0.306 119.445 119.070 0.114 0.000 2.300 37 H HA -0.083 4.473 4.556 0.000 0.000 0.312 37 H C 0.883 176.307 175.328 0.160 0.000 1.057 37 H CA 0.603 56.725 56.048 0.123 0.000 1.380 37 H CB -0.643 29.192 29.762 0.122 0.000 1.424 37 H HN 0.337 nan 8.280 nan 0.000 0.534 38 Y N 1.428 121.123 120.300 -1.008 0.000 2.231 38 Y HA -0.027 4.523 4.550 0.000 0.000 0.294 38 Y C 3.121 178.887 175.900 -0.223 0.000 1.120 38 Y CA 1.527 59.251 58.100 -0.627 0.000 1.141 38 Y CB -0.649 37.331 38.460 -0.801 0.000 1.022 38 Y HN 0.369 nan 8.280 nan 0.000 0.523 39 H N -0.263 118.633 119.070 -0.290 0.000 2.352 39 H HA -0.159 4.397 4.556 0.000 0.000 0.299 39 H C 1.047 176.234 175.328 -0.235 0.000 1.097 39 H CA 1.955 57.849 56.048 -0.255 0.000 1.311 39 H CB 0.044 29.759 29.762 -0.078 0.000 1.377 39 H HN 0.391 nan 8.280 nan 0.000 0.504 40 D N 0.402 120.697 120.400 -0.176 0.000 2.183 40 D HA -0.071 4.569 4.640 0.000 0.000 0.203 40 D C 2.532 178.729 176.300 -0.171 0.000 0.969 40 D CA 0.323 54.216 54.000 -0.178 0.000 0.842 40 D CB -0.116 40.661 40.800 -0.038 0.000 0.957 40 D HN 0.362 nan 8.370 nan 0.000 0.484 41 L N 0.153 121.285 121.223 -0.151 0.000 2.093 41 L HA -0.088 4.252 4.340 0.000 0.000 0.208 41 L C 2.354 179.078 176.870 -0.242 0.000 1.085 41 L CA 0.731 55.533 54.840 -0.064 0.000 0.755 41 L CB -0.184 41.895 42.059 0.034 0.000 0.904 41 L HN 0.010 nan 8.230 nan 0.000 0.435 42 L N -1.358 119.600 121.223 -0.441 0.000 2.313 42 L HA -0.081 4.259 4.340 0.000 0.000 0.214 42 L C 1.828 178.403 176.870 -0.492 0.000 1.119 42 L CA 0.943 55.467 54.840 -0.526 0.000 0.809 42 L CB -0.439 41.267 42.059 -0.590 0.000 0.933 42 L HN 0.264 nan 8.230 nan 0.000 0.449 43 T N -1.624 112.665 114.554 -0.443 0.000 2.971 43 T HA 0.126 4.476 4.350 0.000 0.000 0.252 43 T C 0.719 175.236 174.700 -0.304 0.000 1.022 43 T CA -0.063 61.795 62.100 -0.402 0.000 0.980 43 T CB 0.215 68.766 68.868 -0.528 0.000 1.044 43 T HN 0.106 nan 8.240 nan 0.000 0.501 44 V N 0.570 120.332 119.914 -0.252 0.000 3.503 44 V HA 0.463 4.583 4.120 0.000 0.000 0.300 44 V C 0.814 176.797 176.094 -0.186 0.000 1.099 44 V CA -1.121 61.086 62.300 -0.154 0.000 1.117 44 V CB 0.529 32.320 31.823 -0.054 0.000 1.122 44 V HN 0.182 nan 8.190 nan 0.000 0.476 45 S N 0.493 116.140 115.700 -0.089 0.000 2.584 45 S HA 0.146 4.616 4.470 0.000 0.000 0.270 45 S C 0.571 175.171 174.600 -0.000 0.000 1.346 45 S CA 0.059 58.227 58.200 -0.052 0.000 1.018 45 S CB 0.140 63.357 63.200 0.029 0.000 0.899 45 S HN 0.763 nan 8.310 nan 0.000 0.542 46 W N 2.762 124.088 121.300 0.042 0.000 2.333 46 W HA -0.030 4.630 4.660 0.000 0.000 0.316 46 W C -0.871 175.745 176.519 0.162 0.000 1.215 46 W CA 1.497 58.912 57.345 0.116 0.000 1.278 46 W CB -1.476 28.018 29.460 0.056 0.000 1.154 46 W HN 0.632 nan 8.180 nan 0.000 0.486 47 P HA -0.174 nan 4.420 nan 0.000 0.215 47 P C 1.609 179.003 177.300 0.157 0.000 1.153 47 P CA 1.723 64.946 63.100 0.206 0.000 0.853 47 P CB -0.230 31.551 31.700 0.136 0.000 0.788 48 V N -1.127 118.867 119.914 0.134 0.000 2.427 48 V HA -0.213 3.907 4.120 0.000 0.000 0.248 48 V C 2.183 178.332 176.094 0.092 0.000 1.051 48 V CA 1.559 63.910 62.300 0.085 0.000 1.048 48 V CB -1.240 30.615 31.823 0.054 0.000 0.666 48 V HN 0.018 nan 8.190 nan 0.000 0.456 49 F N 1.608 121.562 119.950 0.006 0.000 2.113 49 F HA -0.145 4.382 4.527 0.000 0.000 0.297 49 F C 2.201 178.046 175.800 0.075 0.000 1.103 49 F CA 2.084 60.079 58.000 -0.008 0.000 1.248 49 F CB -0.236 38.685 39.000 -0.133 0.000 0.999 49 F HN 0.228 nan 8.300 nan 0.000 0.475 50 I N -1.650 119.003 120.570 0.138 0.000 2.286 50 I HA -0.209 3.961 4.170 0.000 0.000 0.248 50 I C 1.943 178.014 176.117 -0.077 0.000 1.115 50 I CA 1.897 63.220 61.300 0.038 0.000 1.392 50 I CB -1.477 36.638 38.000 0.192 0.000 1.065 50 I HN 0.080 nan 8.210 nan 0.000 0.418 51 T N 2.349 116.889 114.554 -0.023 0.000 2.708 51 T HA -0.041 4.309 4.350 0.000 0.000 0.266 51 T C 2.072 176.732 174.700 -0.066 0.000 1.037 51 T CA 1.591 63.678 62.100 -0.022 0.000 1.146 51 T CB -0.514 68.361 68.868 0.011 0.000 0.865 51 T HN 0.309 nan 8.240 nan 0.000 0.435 52 L N 0.594 121.745 121.223 -0.119 0.000 1.997 52 L HA -0.152 4.188 4.340 0.000 0.000 0.216 52 L C 2.557 179.331 176.870 -0.159 0.000 1.074 52 L CA 1.235 55.992 54.840 -0.137 0.000 0.763 52 L CB -0.704 41.248 42.059 -0.178 0.000 0.890 52 L HN 0.240 nan 8.230 nan 0.000 0.434 53 I N -0.371 120.014 120.570 -0.310 0.000 2.208 53 I HA -0.248 3.922 4.170 0.000 0.000 0.245 53 I C 2.571 178.656 176.117 -0.052 0.000 1.097 53 I CA 1.667 62.838 61.300 -0.215 0.000 1.363 53 I CB -1.713 36.089 38.000 -0.329 0.000 1.051 53 I HN 0.309 nan 8.210 nan 0.000 0.413 54 T N 0.844 115.359 114.554 -0.065 0.000 2.643 54 T HA -0.095 4.255 4.350 0.000 0.000 0.264 54 T C 2.040 176.833 174.700 0.156 0.000 1.045 54 T CA 1.578 63.687 62.100 0.016 0.000 1.155 54 T CB -0.956 67.908 68.868 -0.007 0.000 0.863 54 T HN 0.484 nan 8.240 nan 0.000 0.420 55 G N 1.685 110.538 108.800 0.090 0.000 2.529 55 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 55 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 55 G C 1.552 176.530 174.900 0.131 0.000 1.177 55 G CA 1.302 46.462 45.100 0.101 0.000 0.773 55 G HN 0.422 nan 8.290 nan 0.000 0.573 56 L N -0.411 120.877 121.223 0.109 0.000 1.970 56 L HA -0.072 4.268 4.340 0.000 0.000 0.212 56 L C 2.655 179.631 176.870 0.177 0.000 1.071 56 L CA 2.501 57.409 54.840 0.113 0.000 0.751 56 L CB -0.895 41.214 42.059 0.082 0.000 0.889 56 L HN 0.422 nan 8.230 nan 0.000 0.432 57 Y N -0.428 119.905 120.300 0.056 0.000 2.102 57 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 57 Y C 2.144 178.120 175.900 0.128 0.000 1.178 57 Y CA 2.175 60.320 58.100 0.076 0.000 1.146 57 Y CB -0.341 38.151 38.460 0.053 0.000 0.968 57 Y HN 0.239 nan 8.280 nan 0.000 0.504 58 L N -0.695 120.778 121.223 0.417 0.000 2.027 58 L HA -0.215 4.125 4.340 0.000 0.000 0.206 58 L C 2.482 179.531 176.870 0.297 0.000 1.074 58 L CA 1.124 56.189 54.840 0.375 0.000 0.745 58 L CB -0.683 41.613 42.059 0.395 0.000 0.898 58 L HN 0.179 nan 8.230 nan 0.000 0.433 59 V N -0.130 119.903 119.914 0.198 0.000 2.392 59 V HA -0.311 3.809 4.120 0.000 0.000 0.249 59 V C 2.564 178.741 176.094 0.137 0.000 1.059 59 V CA 2.422 64.812 62.300 0.151 0.000 1.051 59 V CB -0.860 31.019 31.823 0.093 0.000 0.658 59 V HN 0.572 nan 8.190 nan 0.000 0.455 60 T N -0.535 114.078 114.554 0.098 0.000 2.746 60 T HA -0.217 4.133 4.350 0.000 0.000 0.267 60 T C 1.653 176.430 174.700 0.128 0.000 1.039 60 T CA 1.872 64.016 62.100 0.073 0.000 1.142 60 T CB -0.534 68.377 68.868 0.071 0.000 0.866 60 T HN 0.553 nan 8.240 nan 0.000 0.444 61 N N 0.816 119.530 118.700 0.023 0.000 2.453 61 N HA 0.111 4.851 4.740 0.000 0.000 0.183 61 N C 1.969 177.621 175.510 0.236 0.000 1.041 61 N CA 0.556 53.537 53.050 -0.115 0.000 0.900 61 N CB -0.104 37.885 38.487 -0.831 0.000 0.961 61 N HN 0.428 nan 8.380 nan 0.000 0.443 62 A N 0.693 123.811 122.820 0.496 0.000 1.874 62 A HA 0.013 4.333 4.320 0.000 0.000 0.214 62 A C 1.993 179.805 177.584 0.381 0.000 1.189 62 A CA 0.639 53.041 52.037 0.608 0.000 0.615 62 A CB -0.531 18.736 19.000 0.446 0.000 0.830 62 A HN 0.151 nan 8.150 nan 0.000 0.443 63 L N -1.912 119.422 121.223 0.185 0.000 2.127 63 L HA -0.157 4.183 4.340 0.000 0.000 0.211 63 L C 2.364 179.234 176.870 -0.000 0.000 1.089 63 L CA 1.223 56.085 54.840 0.036 0.000 0.757 63 L CB -0.464 41.529 42.059 -0.111 0.000 0.899 63 L HN 0.420 nan 8.230 nan 0.000 0.434 64 F N -0.662 119.337 119.950 0.081 0.000 2.416 64 F HA -0.044 4.483 4.527 0.000 0.000 0.296 64 F C 2.491 178.399 175.800 0.180 0.000 1.099 64 F CA 0.497 58.538 58.000 0.070 0.000 1.427 64 F CB -0.079 38.933 39.000 0.020 0.000 1.079 64 F HN 0.000 nan 8.300 nan 0.000 0.536 65 A N 0.659 123.661 122.820 0.305 0.000 1.835 65 A HA -0.162 4.158 4.320 0.000 0.000 0.215 65 A C 2.094 179.831 177.584 0.255 0.000 1.199 65 A CA 1.359 53.501 52.037 0.174 0.000 0.615 65 A CB -1.163 17.627 19.000 -0.350 0.000 0.838 65 A HN 0.331 nan 8.150 nan 0.000 0.444 66 L N -0.568 120.830 121.223 0.290 0.000 2.151 66 L HA -0.320 4.020 4.340 0.000 0.000 0.215 66 L C 3.001 179.961 176.870 0.151 0.000 1.084 66 L CA 1.232 56.218 54.840 0.243 0.000 0.764 66 L CB -0.653 41.530 42.059 0.208 0.000 0.891 66 L HN 0.494 nan 8.230 nan 0.000 0.435 67 A N -0.932 121.961 122.820 0.121 0.000 1.930 67 A HA -0.210 4.110 4.320 0.000 0.000 0.217 67 A C 2.012 179.595 177.584 -0.002 0.000 1.175 67 A CA 1.324 53.372 52.037 0.019 0.000 0.627 67 A CB -0.703 18.274 19.000 -0.038 0.000 0.815 67 A HN 0.383 nan 8.150 nan 0.000 0.443 68 Y N -0.017 120.361 120.300 0.130 0.000 2.263 68 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 68 Y C 2.206 178.147 175.900 0.069 0.000 1.130 68 Y CA 1.277 59.443 58.100 0.110 0.000 1.179 68 Y CB -0.115 38.431 38.460 0.142 0.000 0.998 68 Y HN 0.158 nan 8.280 nan 0.000 0.532 69 L N -1.158 120.196 121.223 0.219 0.000 2.156 69 L HA -0.149 4.191 4.340 0.000 0.000 0.208 69 L C 2.655 179.586 176.870 0.102 0.000 1.095 69 L CA 0.856 55.784 54.840 0.146 0.000 0.770 69 L CB -0.932 41.217 42.059 0.151 0.000 0.914 69 L HN 0.209 nan 8.230 nan 0.000 0.439 70 A N -0.035 122.838 122.820 0.088 0.000 1.948 70 A HA -0.241 4.079 4.320 0.000 0.000 0.220 70 A C 2.424 180.033 177.584 0.041 0.000 1.177 70 A CA 2.072 54.141 52.037 0.054 0.000 0.636 70 A CB -0.975 18.046 19.000 0.035 0.000 0.815 70 A HN 0.570 nan 8.150 nan 0.000 0.449 71 C N -2.325 117.001 119.300 0.044 0.000 2.508 71 C HA 0.489 4.949 4.460 0.000 0.000 0.280 71 C C 1.897 176.910 174.990 0.039 0.000 1.262 71 C CA 0.384 59.423 59.018 0.036 0.000 1.706 71 C CB -1.163 26.599 27.740 0.037 0.000 2.078 71 C HN 0.900 nan 8.230 nan 0.000 0.480 72 G N -0.628 108.203 108.800 0.052 0.000 2.593 72 G HA2 0.208 4.168 3.960 0.000 0.000 0.103 72 G HA3 0.208 4.168 3.960 0.000 0.000 0.103 72 G C -2.097 172.828 174.900 0.041 0.000 1.103 72 G CA -0.232 44.892 45.100 0.041 0.000 1.109 72 G HN 0.131 nan 8.290 nan 0.000 0.516 73 D N 1.314 121.728 120.400 0.024 0.000 2.505 73 D HA 0.440 5.080 4.640 0.000 0.000 0.242 73 D C 0.207 176.504 176.300 -0.004 0.000 1.136 73 D CA -0.035 53.970 54.000 0.008 0.000 0.954 73 D CB 1.536 42.337 40.800 0.002 0.000 1.002 73 D HN 0.197 nan 8.370 nan 0.000 0.512 74 V N 2.669 122.583 119.914 -0.001 0.000 3.276 74 V HA 0.286 4.406 4.120 0.000 0.000 0.319 74 V C -0.074 175.972 176.094 -0.080 0.000 1.427 74 V CA 0.016 62.316 62.300 -0.000 0.000 1.102 74 V CB -0.069 31.796 31.823 0.069 0.000 1.020 74 V HN 0.245 nan 8.190 nan 0.000 0.456 75 I N 1.054 121.520 120.570 -0.174 0.000 2.433 75 I HA 0.404 4.574 4.170 0.000 0.000 0.292 75 I C 0.092 176.064 176.117 -0.242 0.000 1.001 75 I CA -0.301 60.779 61.300 -0.365 0.000 1.119 75 I CB 1.936 39.555 38.000 -0.635 0.000 1.289 75 I HN 0.109 nan 8.210 nan 0.000 0.438 76 E N 5.986 126.053 120.200 -0.221 0.000 2.313 76 E HA 0.151 4.501 4.350 0.000 0.000 0.276 76 E C 0.209 176.739 176.600 -0.116 0.000 1.031 76 E CA 0.005 56.328 56.400 -0.129 0.000 0.857 76 E CB 0.431 30.078 29.700 -0.088 0.000 1.040 76 E HN 0.635 nan 8.360 nan 0.000 0.408 77 N N 0.625 119.280 118.700 -0.074 0.000 2.909 77 N HA -0.206 4.534 4.740 0.000 0.000 0.242 77 N C -1.252 174.225 175.510 -0.055 0.000 0.975 77 N CA 0.990 54.008 53.050 -0.053 0.000 0.921 77 N CB -0.975 37.486 38.487 -0.043 0.000 1.112 77 N HN 0.462 nan 8.380 nan 0.000 0.581 78 A N 0.886 123.657 122.820 -0.082 0.000 2.305 78 A HA 0.614 4.934 4.320 0.000 0.000 0.322 78 A C 0.500 178.061 177.584 -0.037 0.000 1.187 78 A CA -0.543 51.455 52.037 -0.066 0.000 0.825 78 A CB 0.876 19.796 19.000 -0.134 0.000 1.164 78 A HN 0.220 nan 8.150 nan 0.000 0.498 79 R N 1.937 122.434 120.500 -0.006 0.000 2.694 79 R HA 0.275 4.615 4.340 0.000 0.000 0.268 79 R C -2.565 173.739 176.300 0.008 0.000 1.061 79 R CA -1.346 54.758 56.100 0.006 0.000 1.133 79 R CB -0.133 30.181 30.300 0.024 0.000 1.020 79 R HN 0.383 nan 8.270 nan 0.000 0.475 80 P HA 0.090 nan 4.420 nan 0.000 0.273 80 P C 0.215 177.535 177.300 0.032 0.000 1.319 80 P CA 0.465 63.575 63.100 0.017 0.000 0.885 80 P CB 0.713 32.421 31.700 0.013 0.000 1.015 81 G N 1.871 110.697 108.800 0.045 0.000 2.138 81 G HA2 -0.185 3.775 3.960 0.000 0.000 0.193 81 G HA3 -0.185 3.775 3.960 0.000 0.000 0.193 81 G C 0.156 175.107 174.900 0.085 0.000 0.998 81 G CA -0.507 44.631 45.100 0.064 0.000 0.668 81 G HN 0.454 nan 8.290 nan 0.000 0.516 82 S N 0.230 115.979 115.700 0.082 0.000 2.415 82 S HA 0.480 4.950 4.470 0.000 0.000 0.313 82 S C 0.847 175.524 174.600 0.128 0.000 1.067 82 S CA -0.289 57.975 58.200 0.106 0.000 1.099 82 S CB 0.554 63.807 63.200 0.088 0.000 0.991 82 S HN 0.530 nan 8.310 nan 0.000 0.491 83 F N 4.327 124.295 119.950 0.029 0.000 2.161 83 F HA -0.223 4.304 4.527 0.000 0.000 0.300 83 F C 2.430 178.229 175.800 -0.001 0.000 1.089 83 F CA 2.198 60.214 58.000 0.027 0.000 1.282 83 F CB -0.702 38.296 39.000 -0.002 0.000 1.010 83 F HN 0.642 nan 8.300 nan 0.000 0.485 84 T N -1.162 113.484 114.554 0.153 0.000 2.580 84 T HA -0.294 4.056 4.350 0.000 0.000 0.265 84 T C 1.502 176.159 174.700 -0.071 0.000 1.063 84 T CA 1.757 63.837 62.100 -0.033 0.000 1.170 84 T CB -1.040 67.932 68.868 0.174 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.418 85 D N 2.047 122.507 120.400 0.100 0.000 2.190 85 D HA -0.011 4.629 4.640 0.000 0.000 0.200 85 D C 2.321 178.658 176.300 0.062 0.000 0.992 85 D CA 1.415 55.499 54.000 0.140 0.000 0.854 85 D CB -0.588 40.260 40.800 0.081 0.000 0.936 85 D HN 0.610 nan 8.370 nan 0.000 0.462 86 A N -0.334 122.447 122.820 -0.065 0.000 1.898 86 A HA -0.034 4.286 4.320 0.000 0.000 0.214 86 A C 2.018 179.522 177.584 -0.133 0.000 1.183 86 A CA 0.492 52.481 52.037 -0.080 0.000 0.622 86 A CB -0.869 18.060 19.000 -0.119 0.000 0.824 86 A HN 0.207 nan 8.150 nan 0.000 0.444 87 F N 0.202 119.809 119.950 -0.572 0.000 2.043 87 F HA -0.219 4.308 4.527 0.000 0.000 0.297 87 F C 2.031 177.637 175.800 -0.322 0.000 1.121 87 F CA 2.092 59.738 58.000 -0.590 0.000 1.199 87 F CB -0.618 37.881 39.000 -0.834 0.000 0.968 87 F HN 0.257 nan 8.300 nan 0.000 0.478 88 F N -0.901 119.107 119.950 0.096 0.000 2.126 88 F HA -0.254 4.273 4.527 0.000 0.000 0.299 88 F C 2.344 178.119 175.800 -0.041 0.000 1.096 88 F CA 1.223 59.247 58.000 0.041 0.000 1.255 88 F CB -1.017 38.057 39.000 0.123 0.000 0.997 88 F HN 0.134 nan 8.300 nan 0.000 0.479 89 F N 0.915 120.866 119.950 0.002 0.000 2.069 89 F HA -0.269 4.258 4.527 0.000 0.000 0.298 89 F C 2.644 178.309 175.800 -0.225 0.000 1.113 89 F CA 1.648 59.578 58.000 -0.115 0.000 1.214 89 F CB -1.135 37.739 39.000 -0.210 0.000 0.978 89 F HN -0.043 nan 8.300 nan 0.000 0.474 90 S N -0.070 115.183 115.700 -0.744 0.000 2.359 90 S HA -0.179 4.291 4.470 0.000 0.000 0.224 90 S C 2.160 176.389 174.600 -0.618 0.000 1.035 90 S CA 1.696 59.418 58.200 -0.797 0.000 1.018 90 S CB -1.021 61.886 63.200 -0.489 0.000 0.876 90 S HN 0.252 nan 8.310 nan 0.000 0.448 91 V N 1.472 121.069 119.914 -0.528 0.000 2.688 91 V HA -0.170 3.950 4.120 0.000 0.000 0.256 91 V C 2.440 178.403 176.094 -0.219 0.000 1.084 91 V CA 2.118 64.191 62.300 -0.379 0.000 1.103 91 V CB -0.721 30.964 31.823 -0.230 0.000 0.688 91 V HN 0.612 nan 8.190 nan 0.000 0.480 92 Q N -1.383 118.281 119.800 -0.227 0.000 2.424 92 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 92 Q C 2.048 177.885 176.000 -0.272 0.000 0.933 92 Q CA 1.330 57.035 55.803 -0.164 0.000 0.929 92 Q CB 0.175 28.909 28.738 -0.005 0.000 1.037 92 Q HN 0.672 nan 8.270 nan 0.000 0.511 93 T N 0.505 114.797 114.554 -0.436 0.000 2.904 93 T HA -0.008 4.342 4.350 0.000 0.000 0.243 93 T C 1.677 176.190 174.700 -0.312 0.000 1.024 93 T CA 0.330 62.178 62.100 -0.420 0.000 1.158 93 T CB -0.125 68.363 68.868 -0.634 0.000 0.867 93 T HN 0.185 nan 8.240 nan 0.000 0.429 94 M N 1.510 120.899 119.600 -0.351 0.000 2.279 94 M HA 0.023 4.503 4.480 0.000 0.000 0.264 94 M C 1.992 178.204 176.300 -0.145 0.000 1.062 94 M CA 1.316 56.459 55.300 -0.261 0.000 1.099 94 M CB -0.209 32.211 32.600 -0.301 0.000 1.394 94 M HN 0.284 nan 8.290 nan 0.000 0.426 95 A N -0.019 122.721 122.820 -0.133 0.000 2.238 95 A HA 0.058 4.378 4.320 0.000 0.000 0.208 95 A C 1.191 178.720 177.584 -0.092 0.000 1.177 95 A CA 1.103 53.102 52.037 -0.063 0.000 0.804 95 A CB -0.996 17.986 19.000 -0.029 0.000 0.823 95 A HN 0.802 nan 8.150 nan 0.000 0.482 96 T N -2.663 111.813 114.554 -0.130 0.000 4.093 96 T HA -0.274 4.076 4.350 0.000 0.000 0.334 96 T C 0.918 175.540 174.700 -0.131 0.000 0.773 96 T CA 1.404 63.431 62.100 -0.123 0.000 1.900 96 T CB -2.880 65.936 68.868 -0.088 0.000 1.911 96 T HN 0.502 nan 8.240 nan 0.000 0.844 97 I N 1.246 121.717 120.570 -0.165 0.000 2.060 97 I HA 0.188 4.358 4.170 0.000 0.000 0.233 97 I C 2.337 178.312 176.117 -0.237 0.000 1.054 97 I CA 1.365 62.523 61.300 -0.236 0.000 1.318 97 I CB -1.073 36.725 38.000 -0.337 0.000 1.054 97 I HN 0.926 nan 8.210 nan 0.000 0.395 98 G N -0.173 108.507 108.800 -0.200 0.000 2.452 98 G HA2 -0.266 3.694 3.960 0.000 0.000 0.275 98 G HA3 -0.266 3.694 3.960 0.000 0.000 0.275 98 G C 0.189 175.045 174.900 -0.072 0.000 1.131 98 G CA -0.175 44.865 45.100 -0.100 0.000 1.031 98 G HN 0.397 nan 8.290 nan 0.000 0.511 99 Y N -0.102 120.205 120.300 0.011 0.000 2.384 99 Y HA 0.093 4.643 4.550 0.000 0.000 0.289 99 Y C 2.645 178.554 175.900 0.015 0.000 1.152 99 Y CA 1.524 59.632 58.100 0.013 0.000 1.258 99 Y CB 0.236 38.706 38.460 0.017 0.000 0.979 99 Y HN 1.384 nan 8.280 nan 0.000 0.549 100 G N -0.625 108.269 108.800 0.157 0.000 2.162 100 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 100 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 100 G C 1.281 176.228 174.900 0.079 0.000 0.976 100 G CA 0.672 45.830 45.100 0.096 0.000 0.655 100 G HN 0.252 nan 8.290 nan 0.000 0.533 101 K N -0.521 119.935 120.400 0.094 0.000 2.202 101 K HA 0.319 4.639 4.320 0.000 0.000 0.201 101 K C 1.482 178.088 176.600 0.010 0.000 1.051 101 K CA 0.510 56.822 56.287 0.041 0.000 0.977 101 K CB 0.079 32.594 32.500 0.024 0.000 0.792 101 K HN 0.467 nan 8.250 nan 0.000 0.469 102 L N 3.422 124.664 121.223 0.031 0.000 2.719 102 L HA 0.354 4.694 4.340 0.000 0.000 0.236 102 L C 0.255 177.057 176.870 -0.112 0.000 1.221 102 L CA -0.605 54.178 54.840 -0.096 0.000 1.048 102 L CB -0.012 41.955 42.059 -0.154 0.000 1.364 102 L HN 0.022 nan 8.230 nan 0.000 0.447 103 I N -1.339 119.202 120.570 -0.047 0.000 3.194 103 I HA 0.303 4.473 4.170 0.000 0.000 0.283 103 I C -2.198 173.866 176.117 -0.089 0.000 1.199 103 I CA -1.929 59.372 61.300 0.002 0.000 1.328 103 I CB -0.229 37.777 38.000 0.010 0.000 1.404 103 I HN 0.108 nan 8.210 nan 0.000 0.618 104 P HA 0.413 nan 4.420 nan 0.000 0.278 104 P C -0.841 176.463 177.300 0.007 0.000 1.238 104 P CA -0.096 63.020 63.100 0.028 0.000 0.794 104 P CB 0.825 32.617 31.700 0.153 0.000 0.955 105 I N 1.705 122.280 120.570 0.007 0.000 2.382 105 I HA 0.605 4.775 4.170 0.000 0.000 0.286 105 I C 0.584 176.723 176.117 0.036 0.000 1.002 105 I CA 0.015 61.321 61.300 0.010 0.000 1.135 105 I CB 0.975 38.967 38.000 -0.014 0.000 1.288 105 I HN 0.600 nan 8.210 nan 0.000 0.448 106 G N 6.759 115.579 108.800 0.032 0.000 2.707 106 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 106 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 106 G C -2.623 172.301 174.900 0.040 0.000 1.315 106 G CA -1.020 44.099 45.100 0.032 0.000 0.832 106 G HN 0.424 nan 8.290 nan 0.000 0.573 107 P HA -0.050 nan 4.420 nan 0.000 0.215 107 P C 2.511 179.831 177.300 0.033 0.000 1.157 107 P CA 1.320 64.437 63.100 0.029 0.000 0.868 107 P CB 0.036 31.747 31.700 0.019 0.000 0.788 108 L N -0.734 120.506 121.223 0.028 0.000 1.976 108 L HA -0.302 4.038 4.340 0.000 0.000 0.223 108 L C 2.458 179.341 176.870 0.022 0.000 1.081 108 L CA 2.236 57.086 54.840 0.016 0.000 0.784 108 L CB -1.256 40.812 42.059 0.014 0.000 0.896 108 L HN -0.027 nan 8.230 nan 0.000 0.438 109 A N -0.701 122.173 122.820 0.091 0.000 1.933 109 A HA -0.194 4.126 4.320 0.000 0.000 0.218 109 A C 1.981 179.704 177.584 0.231 0.000 1.175 109 A CA 1.804 53.988 52.037 0.245 0.000 0.628 109 A CB -0.545 18.673 19.000 0.364 0.000 0.814 109 A HN 0.490 nan 8.150 nan 0.000 0.444 110 N N -0.428 118.353 118.700 0.134 0.000 2.331 110 N HA -0.077 4.663 4.740 0.000 0.000 0.180 110 N C 1.555 177.103 175.510 0.063 0.000 1.019 110 N CA 1.686 54.795 53.050 0.099 0.000 0.881 110 N CB -0.469 38.057 38.487 0.066 0.000 0.972 110 N HN 0.462 nan 8.380 nan 0.000 0.435 111 T N 1.166 115.745 114.554 0.042 0.000 2.904 111 T HA 0.105 4.455 4.350 0.000 0.000 0.267 111 T C 1.971 176.679 174.700 0.013 0.000 1.059 111 T CA 0.472 62.584 62.100 0.021 0.000 1.137 111 T CB 0.103 68.977 68.868 0.010 0.000 0.879 111 T HN 0.150 nan 8.240 nan 0.000 0.467 112 L N 0.350 121.568 121.223 -0.009 0.000 2.270 112 L HA 0.084 4.424 4.340 0.000 0.000 0.210 112 L C 2.465 179.333 176.870 -0.003 0.000 1.104 112 L CA 0.363 55.171 54.840 -0.054 0.000 0.804 112 L CB -0.419 41.413 42.059 -0.379 0.000 0.937 112 L HN 0.108 nan 8.230 nan 0.000 0.450 113 V N 0.308 120.281 119.914 0.099 0.000 2.515 113 V HA -0.226 3.894 4.120 0.000 0.000 0.250 113 V C 2.749 178.822 176.094 -0.035 0.000 1.058 113 V CA 2.321 64.654 62.300 0.056 0.000 1.064 113 V CB -0.561 31.332 31.823 0.117 0.000 0.675 113 V HN 0.660 nan 8.190 nan 0.000 0.461 114 T N -2.077 112.473 114.554 -0.007 0.000 2.904 114 T HA -0.111 4.240 4.350 0.000 0.000 0.267 114 T C 1.844 176.532 174.700 -0.020 0.000 1.059 114 T CA 1.150 63.242 62.100 -0.014 0.000 1.137 114 T CB -0.286 68.585 68.868 0.005 0.000 0.879 114 T HN 0.276 nan 8.240 nan 0.000 0.467 115 L N 1.000 122.219 121.223 -0.006 0.000 2.109 115 L HA 0.145 4.485 4.340 0.000 0.000 0.207 115 L C 2.646 179.509 176.870 -0.011 0.000 1.086 115 L CA 1.582 56.455 54.840 0.054 0.000 0.760 115 L CB -0.450 41.712 42.059 0.172 0.000 0.910 115 L HN 0.291 nan 8.230 nan 0.000 0.437 116 E N -0.839 119.199 120.200 -0.270 0.000 2.015 116 E HA -0.224 4.126 4.350 0.000 0.000 0.191 116 E C 2.223 178.674 176.600 -0.248 0.000 0.991 116 E CA 1.061 57.139 56.400 -0.537 0.000 0.802 116 E CB -0.333 28.903 29.700 -0.773 0.000 0.759 116 E HN 0.554 nan 8.360 nan 0.000 0.447 117 A N 1.356 124.067 122.820 -0.182 0.000 1.915 117 A HA -0.254 4.066 4.320 0.000 0.000 0.220 117 A C 2.176 179.722 177.584 -0.062 0.000 1.198 117 A CA 1.654 53.624 52.037 -0.111 0.000 0.647 117 A CB -0.778 18.175 19.000 -0.079 0.000 0.825 117 A HN 0.240 nan 8.150 nan 0.000 0.456 118 L N -0.725 120.475 121.223 -0.038 0.000 2.056 118 L HA -0.118 4.222 4.340 0.000 0.000 0.207 118 L C 2.596 179.478 176.870 0.019 0.000 1.078 118 L CA 1.914 56.752 54.840 -0.003 0.000 0.749 118 L CB -0.952 41.114 42.059 0.012 0.000 0.901 118 L HN 0.507 nan 8.230 nan 0.000 0.433 119 C N -0.378 118.944 119.300 0.036 0.000 2.429 119 C HA -0.076 4.384 4.460 0.000 0.000 0.277 119 C C 2.759 177.783 174.990 0.056 0.000 1.262 119 C CA 0.794 59.864 59.018 0.086 0.000 1.733 119 C CB -1.725 26.145 27.740 0.218 0.000 2.010 119 C HN 0.746 nan 8.230 nan 0.000 0.483 120 G N 0.037 108.839 108.800 0.003 0.000 2.448 120 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 120 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 120 G C 1.442 176.356 174.900 0.023 0.000 1.127 120 G CA 1.203 46.306 45.100 0.004 0.000 0.766 120 G HN 0.548 nan 8.290 nan 0.000 0.552 121 M N 0.675 120.284 119.600 0.015 0.000 2.066 121 M HA 0.089 4.569 4.480 0.000 0.000 0.259 121 M C 2.346 178.669 176.300 0.038 0.000 1.074 121 M CA 1.564 56.876 55.300 0.021 0.000 1.114 121 M CB -0.690 31.917 32.600 0.012 0.000 1.306 121 M HN 0.115 nan 8.290 nan 0.000 0.411 122 L N -0.282 120.967 121.223 0.044 0.000 2.012 122 L HA -0.095 4.245 4.340 0.000 0.000 0.210 122 L C 2.634 179.545 176.870 0.069 0.000 1.073 122 L CA 1.423 56.295 54.840 0.054 0.000 0.748 122 L CB -1.994 40.099 42.059 0.055 0.000 0.891 122 L HN 0.622 nan 8.230 nan 0.000 0.431 123 G N 0.193 109.040 108.800 0.078 0.000 2.448 123 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 123 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 123 G C 1.636 176.597 174.900 0.102 0.000 1.127 123 G CA 0.749 45.908 45.100 0.098 0.000 0.766 123 G HN 0.267 nan 8.290 nan 0.000 0.552 124 L N 0.552 121.826 121.223 0.085 0.000 2.179 124 L HA 0.387 4.727 4.340 0.000 0.000 0.208 124 L C 2.925 179.844 176.870 0.082 0.000 1.096 124 L CA 1.787 56.676 54.840 0.082 0.000 0.779 124 L CB -0.242 41.853 42.059 0.060 0.000 0.922 124 L HN 0.166 nan 8.230 nan 0.000 0.443 125 A N -1.100 121.763 122.820 0.072 0.000 1.898 125 A HA -0.047 4.273 4.320 0.000 0.000 0.214 125 A C 2.177 179.816 177.584 0.091 0.000 1.183 125 A CA 1.524 53.601 52.037 0.067 0.000 0.622 125 A CB -0.896 18.133 19.000 0.048 0.000 0.824 125 A HN 0.245 nan 8.150 nan 0.000 0.444 126 V N 0.167 120.143 119.914 0.103 0.000 2.261 126 V HA -0.272 3.848 4.120 0.000 0.000 0.246 126 V C 3.078 179.273 176.094 0.169 0.000 1.047 126 V CA 1.961 64.341 62.300 0.132 0.000 1.015 126 V CB -1.377 30.525 31.823 0.131 0.000 0.642 126 V HN 0.613 nan 8.190 nan 0.000 0.446 127 A N 0.287 123.207 122.820 0.166 0.000 1.869 127 A HA -0.284 4.036 4.320 0.000 0.000 0.218 127 A C 2.450 180.173 177.584 0.231 0.000 1.203 127 A CA 2.928 55.092 52.037 0.212 0.000 0.638 127 A CB -1.173 17.927 19.000 0.166 0.000 0.831 127 A HN 0.640 nan 8.150 nan 0.000 0.450 128 A N -0.873 122.049 122.820 0.170 0.000 1.940 128 A HA -0.076 4.244 4.320 0.000 0.000 0.219 128 A C 2.439 180.131 177.584 0.179 0.000 1.176 128 A CA 2.214 54.346 52.037 0.159 0.000 0.631 128 A CB -0.933 18.128 19.000 0.100 0.000 0.814 128 A HN 0.521 nan 8.150 nan 0.000 0.446 129 S N 0.145 115.938 115.700 0.155 0.000 2.359 129 S HA -0.124 4.346 4.470 0.000 0.000 0.224 129 S C 1.820 176.550 174.600 0.217 0.000 1.035 129 S CA 1.570 59.867 58.200 0.163 0.000 1.018 129 S CB -0.507 62.774 63.200 0.136 0.000 0.876 129 S HN 0.529 nan 8.310 nan 0.000 0.448 130 L N 0.430 121.782 121.223 0.215 0.000 2.093 130 L HA -0.099 4.241 4.340 0.000 0.000 0.208 130 L C 2.219 179.135 176.870 0.078 0.000 1.085 130 L CA 0.844 55.781 54.840 0.162 0.000 0.755 130 L CB -0.735 41.477 42.059 0.255 0.000 0.904 130 L HN 0.248 nan 8.230 nan 0.000 0.435 131 I N -0.690 120.001 120.570 0.201 0.000 2.127 131 I HA -0.356 3.814 4.170 0.000 0.000 0.241 131 I C 2.494 178.770 176.117 0.264 0.000 1.075 131 I CA 1.752 63.203 61.300 0.251 0.000 1.334 131 I CB -0.600 37.572 38.000 0.288 0.000 1.040 131 I HN 0.116 nan 8.210 nan 0.000 0.405 132 Y N 1.171 121.549 120.300 0.130 0.000 2.114 132 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 132 Y C 2.524 178.493 175.900 0.115 0.000 1.143 132 Y CA 1.781 59.956 58.100 0.125 0.000 1.135 132 Y CB -0.584 37.930 38.460 0.090 0.000 0.980 132 Y HN 0.129 nan 8.280 nan 0.000 0.499 133 A N 0.752 123.710 122.820 0.230 0.000 1.903 133 A HA -0.301 4.019 4.320 0.000 0.000 0.219 133 A C 2.328 179.872 177.584 -0.068 0.000 1.191 133 A CA 2.298 54.385 52.037 0.083 0.000 0.638 133 A CB -0.868 18.194 19.000 0.103 0.000 0.823 133 A HN 0.575 nan 8.150 nan 0.000 0.451 134 R N -2.432 117.997 120.500 -0.118 0.000 2.073 134 R HA -0.105 4.235 4.340 0.000 0.000 0.234 134 R C 1.984 178.264 176.300 -0.032 0.000 1.134 134 R CA 1.800 57.760 56.100 -0.233 0.000 0.952 134 R CB -0.401 29.560 30.300 -0.565 0.000 0.850 134 R HN 0.581 nan 8.270 nan 0.000 0.433 135 F N 0.595 120.539 119.950 -0.009 0.000 2.367 135 F HA -0.068 4.459 4.527 0.000 0.000 0.298 135 F C 1.249 176.973 175.800 -0.126 0.000 1.094 135 F CA 0.856 58.872 58.000 0.028 0.000 1.409 135 F CB 0.178 39.198 39.000 0.032 0.000 1.064 135 F HN 0.009 nan 8.300 nan 0.000 0.528 136 T N -1.643 112.851 114.554 -0.101 0.000 2.943 136 T HA 0.593 4.943 4.350 0.000 0.000 0.284 136 T C -0.377 174.211 174.700 -0.186 0.000 1.015 136 T CA -0.777 61.205 62.100 -0.198 0.000 1.042 136 T CB 1.751 70.417 68.868 -0.338 0.000 1.055 136 T HN 0.225 nan 8.240 nan 0.000 0.500 137 R N -0.537 119.852 120.500 -0.185 0.000 2.506 137 R HA -0.056 4.284 4.340 0.000 0.000 0.325 137 R C -3.019 173.097 176.300 -0.306 0.000 1.002 137 R CA -0.464 55.522 56.100 -0.191 0.000 0.620 137 R CB -2.240 27.965 30.300 -0.159 0.000 1.773 137 R HN 0.606 nan 8.270 nan 0.000 0.429 138 P HA 0.289 nan 4.420 nan 0.000 0.283 138 P C -0.306 176.650 177.300 -0.574 0.000 1.278 138 P CA -0.365 62.264 63.100 -0.783 0.000 0.834 138 P CB 1.148 31.849 31.700 -1.664 0.000 1.150 139 T N -0.302 113.925 114.554 -0.545 0.000 2.902 139 T HA 0.630 4.980 4.350 0.000 0.000 0.283 139 T C -0.470 174.151 174.700 -0.132 0.000 1.009 139 T CA -0.363 61.596 62.100 -0.235 0.000 1.051 139 T CB 0.186 68.970 68.868 -0.141 0.000 0.999 139 T HN 0.466 nan 8.240 nan 0.000 0.474 140 A N 1.984 124.809 122.820 0.009 0.000 2.309 140 A HA 0.631 4.951 4.320 0.000 0.000 0.298 140 A C 0.841 178.479 177.584 0.089 0.000 1.165 140 A CA -0.426 51.695 52.037 0.140 0.000 0.821 140 A CB 0.479 19.616 19.000 0.229 0.000 1.102 140 A HN 0.951 nan 8.150 nan 0.000 0.500 141 G N 1.530 110.401 108.800 0.118 0.000 3.860 141 G HA2 0.470 4.430 3.960 0.000 0.000 0.269 141 G HA3 0.470 4.430 3.960 0.000 0.000 0.269 141 G C -0.473 174.397 174.900 -0.049 0.000 1.112 141 G CA -0.033 45.089 45.100 0.037 0.000 1.674 141 G HN 0.569 nan 8.290 nan 0.000 0.628 142 V N 2.011 121.852 119.914 -0.121 0.000 2.398 142 V HA 0.381 4.501 4.120 0.000 0.000 0.286 142 V C -0.302 175.561 176.094 -0.385 0.000 1.026 142 V CA -0.905 61.192 62.300 -0.339 0.000 0.868 142 V CB 1.702 33.122 31.823 -0.671 0.000 0.982 142 V HN 0.408 nan 8.190 nan 0.000 0.443 143 L N 6.092 127.057 121.223 -0.431 0.000 2.282 143 L HA 0.628 4.968 4.340 0.000 0.000 0.288 143 L C -0.771 175.877 176.870 -0.369 0.000 1.033 143 L CA 0.265 54.911 54.840 -0.323 0.000 0.807 143 L CB 0.854 42.643 42.059 -0.451 0.000 1.209 143 L HN 0.435 nan 8.230 nan 0.000 0.423 144 F N 2.309 122.235 119.950 -0.039 0.000 2.399 144 F HA 0.465 4.992 4.527 0.000 0.000 0.334 144 F C 0.891 176.806 175.800 0.192 0.000 1.097 144 F CA -0.462 57.521 58.000 -0.029 0.000 1.076 144 F CB 1.406 40.131 39.000 -0.458 0.000 1.162 144 F HN 0.590 nan 8.300 nan 0.000 0.495 145 S N 0.182 116.117 115.700 0.391 0.000 2.560 145 S HA 0.041 4.511 4.470 0.000 0.000 0.284 145 S C 1.087 175.971 174.600 0.472 0.000 1.327 145 S CA -0.212 58.145 58.200 0.261 0.000 1.055 145 S CB 1.016 64.082 63.200 -0.222 0.000 0.868 145 S HN 0.776 nan 8.310 nan 0.000 0.506 146 S N 2.028 118.109 115.700 0.635 0.000 2.474 146 S HA 0.026 4.496 4.470 0.000 0.000 0.235 146 S C 0.714 175.577 174.600 0.438 0.000 0.997 146 S CA 0.149 58.567 58.200 0.364 0.000 0.949 146 S CB -0.358 62.880 63.200 0.065 0.000 0.766 146 S HN 0.702 nan 8.310 nan 0.000 0.517 147 R N -0.235 120.493 120.500 0.381 0.000 2.888 147 R HA 0.647 4.987 4.340 0.000 0.000 0.264 147 R C -0.458 175.816 176.300 -0.044 0.000 1.045 147 R CA -0.671 55.541 56.100 0.187 0.000 0.962 147 R CB 1.131 31.471 30.300 0.068 0.000 1.210 147 R HN 0.283 nan 8.270 nan 0.000 0.479 148 M N 0.605 120.012 119.600 -0.322 0.000 2.762 148 M HA 0.606 5.086 4.480 0.000 0.000 0.306 148 M C -0.153 175.877 176.300 -0.449 0.000 1.223 148 M CA -1.242 53.793 55.300 -0.443 0.000 0.896 148 M CB 2.214 34.371 32.600 -0.737 0.000 1.684 148 M HN 0.417 nan 8.290 nan 0.000 0.491 149 V N -0.700 118.914 119.914 -0.500 0.000 2.971 149 V HA 0.669 4.789 4.120 0.000 0.000 0.309 149 V C -1.315 174.465 176.094 -0.523 0.000 1.130 149 V CA -0.748 61.209 62.300 -0.573 0.000 0.964 149 V CB 2.306 33.700 31.823 -0.715 0.000 1.029 149 V HN 0.826 nan 8.190 nan 0.000 0.427 150 I N 4.268 124.490 120.570 -0.581 0.000 2.382 150 I HA 0.729 4.899 4.170 0.000 0.000 0.285 150 I C 0.157 176.088 176.117 -0.310 0.000 1.007 150 I CA 0.043 61.047 61.300 -0.493 0.000 1.142 150 I CB 1.600 39.124 38.000 -0.794 0.000 1.289 150 I HN 1.100 nan 8.210 nan 0.000 0.453 151 S N 3.642 119.225 115.700 -0.196 0.000 2.752 151 S HA 0.507 4.977 4.470 0.000 0.000 0.284 151 S C -1.386 173.234 174.600 0.033 0.000 1.189 151 S CA -1.054 57.081 58.200 -0.108 0.000 0.835 151 S CB 2.141 65.177 63.200 -0.274 0.000 1.192 151 S HN 0.339 nan 8.310 nan 0.000 0.506 152 D N 0.862 121.330 120.400 0.113 0.000 2.264 152 D HA 0.632 5.272 4.640 0.000 0.000 0.250 152 D C -1.178 175.263 176.300 0.236 0.000 1.113 152 D CA 0.278 54.362 54.000 0.139 0.000 0.871 152 D CB 0.823 41.686 40.800 0.105 0.000 1.167 152 D HN 0.436 nan 8.370 nan 0.000 0.447 153 F N 1.636 121.610 119.950 0.041 0.000 2.569 153 F HA 0.162 4.689 4.527 0.000 0.000 0.312 153 F C -0.039 175.782 175.800 0.036 0.000 1.109 153 F CA -0.804 57.223 58.000 0.045 0.000 0.919 153 F CB 1.276 40.305 39.000 0.049 0.000 1.211 153 F HN 0.115 nan 8.300 nan 0.000 0.446 154 E N 3.826 123.612 120.200 -0.691 0.000 2.294 154 E HA -0.238 4.112 4.350 0.000 0.000 0.228 154 E C 1.088 177.578 176.600 -0.184 0.000 1.253 154 E CA 1.447 57.549 56.400 -0.497 0.000 0.716 154 E CB -1.555 27.800 29.700 -0.574 0.000 1.184 154 E HN 1.359 nan 8.360 nan 0.000 0.374 155 G N -0.611 108.130 108.800 -0.097 0.000 2.148 155 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 155 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 155 G C 0.141 175.052 174.900 0.017 0.000 0.981 155 G CA 0.871 45.955 45.100 -0.027 0.000 0.670 155 G HN 0.322 nan 8.290 nan 0.000 0.528 156 K N 0.161 120.585 120.400 0.039 0.000 2.375 156 K HA 0.511 4.831 4.320 0.000 0.000 0.249 156 K C -3.023 173.628 176.600 0.085 0.000 0.942 156 K CA -2.307 54.022 56.287 0.070 0.000 0.806 156 K CB 2.726 35.269 32.500 0.072 0.000 1.227 156 K HN -0.090 nan 8.250 nan 0.000 0.430 157 P HA 0.059 nan 4.420 nan 0.000 0.268 157 P C -0.995 176.333 177.300 0.045 0.000 1.204 157 P CA 0.016 63.152 63.100 0.060 0.000 0.768 157 P CB 0.558 32.296 31.700 0.064 0.000 0.842 158 T N 3.370 117.935 114.554 0.018 0.000 2.928 158 T HA 0.336 4.686 4.350 0.000 0.000 0.296 158 T C -0.657 173.998 174.700 -0.074 0.000 1.000 158 T CA -0.499 61.605 62.100 0.008 0.000 0.989 158 T CB 0.747 69.663 68.868 0.080 0.000 1.005 158 T HN 0.139 nan 8.240 nan 0.000 0.442 159 L N 4.844 126.036 121.223 -0.051 0.000 2.360 159 L HA 0.631 4.971 4.340 0.000 0.000 0.276 159 L C -0.667 176.129 176.870 -0.125 0.000 1.121 159 L CA 0.513 55.257 54.840 -0.161 0.000 0.845 159 L CB -0.221 41.764 42.059 -0.122 0.000 1.143 159 L HN 0.679 nan 8.230 nan 0.000 0.452 160 M N 6.526 126.019 119.600 -0.179 0.000 2.575 160 M HA 0.658 5.138 4.480 0.000 0.000 0.284 160 M C -0.816 175.476 176.300 -0.013 0.000 1.253 160 M CA -0.674 54.586 55.300 -0.068 0.000 0.861 160 M CB 2.423 35.040 32.600 0.028 0.000 1.733 160 M HN 0.692 nan 8.290 nan 0.000 0.462 161 M N 0.520 120.105 119.600 -0.024 0.000 2.880 161 M HA 0.805 5.285 4.480 0.000 0.000 0.269 161 M C -1.598 174.499 176.300 -0.338 0.000 1.248 161 M CA -0.749 54.492 55.300 -0.097 0.000 0.821 161 M CB 2.174 34.678 32.600 -0.161 0.000 1.650 161 M HN 0.673 nan 8.290 nan 0.000 0.479 162 R N 0.494 120.694 120.500 -0.499 0.000 2.739 162 R HA 0.944 5.284 4.340 0.000 0.000 0.271 162 R C -1.948 174.330 176.300 -0.037 0.000 1.010 162 R CA -1.100 54.750 56.100 -0.417 0.000 0.897 162 R CB 1.666 31.532 30.300 -0.723 0.000 1.236 162 R HN 1.024 nan 8.270 nan 0.000 0.466 163 L N -1.441 119.849 121.223 0.113 0.000 2.393 163 L HA 1.006 5.346 4.340 0.000 0.000 0.260 163 L C -1.087 175.878 176.870 0.157 0.000 1.002 163 L CA -0.937 53.965 54.840 0.103 0.000 0.818 163 L CB 2.268 44.094 42.059 -0.388 0.000 1.369 163 L HN 0.935 nan 8.230 nan 0.000 0.412 164 A N 1.394 124.058 122.820 -0.259 0.000 2.380 164 A HA 0.735 5.055 4.320 0.000 0.000 0.315 164 A C -1.022 176.410 177.584 -0.253 0.000 1.101 164 A CA -0.584 51.262 52.037 -0.319 0.000 0.771 164 A CB 1.315 19.797 19.000 -0.862 0.000 1.287 164 A HN 0.798 nan 8.150 nan 0.000 0.436 165 N N 1.668 120.135 118.700 -0.389 0.000 2.406 165 N HA 0.253 4.993 4.740 0.000 0.000 0.251 165 N C 0.207 175.556 175.510 -0.269 0.000 1.069 165 N CA -0.307 52.516 53.050 -0.378 0.000 0.947 165 N CB 0.434 38.531 38.487 -0.651 0.000 1.111 165 N HN 0.562 nan 8.380 nan 0.000 0.497 166 L N 2.186 123.303 121.223 -0.178 0.000 2.599 166 L HA 0.143 4.483 4.340 0.000 0.000 0.230 166 L C 0.840 177.659 176.870 -0.085 0.000 1.141 166 L CA 0.454 55.208 54.840 -0.143 0.000 0.877 166 L CB -0.074 41.918 42.059 -0.112 0.000 1.009 166 L HN 0.358 nan 8.230 nan 0.000 0.447 167 R N -1.145 119.324 120.500 -0.053 0.000 2.939 167 R HA 0.341 4.681 4.340 0.000 0.000 0.254 167 R C 0.759 177.029 176.300 -0.050 0.000 1.123 167 R CA -0.996 55.090 56.100 -0.024 0.000 1.020 167 R CB 1.623 31.948 30.300 0.043 0.000 1.206 167 R HN -0.182 nan 8.270 nan 0.000 0.491 168 I N 1.088 121.630 120.570 -0.046 0.000 2.928 168 I HA -0.011 4.160 4.170 0.000 0.000 0.266 168 I C 0.240 176.324 176.117 -0.056 0.000 1.234 168 I CA 1.033 62.297 61.300 -0.060 0.000 1.483 168 I CB -0.486 37.482 38.000 -0.052 0.000 1.097 168 I HN 0.575 nan 8.210 nan 0.000 0.455 169 E N 0.778 120.971 120.200 -0.013 0.000 2.369 169 E HA 0.209 4.559 4.350 0.000 0.000 0.255 169 E C -0.019 176.516 176.600 -0.109 0.000 1.172 169 E CA -0.001 56.395 56.400 -0.005 0.000 0.932 169 E CB 0.490 30.255 29.700 0.109 0.000 1.040 169 E HN 0.162 nan 8.360 nan 0.000 0.454 170 Q N 0.509 120.220 119.800 -0.148 0.000 2.266 170 Q HA 0.527 4.867 4.340 0.000 0.000 0.261 170 Q C -0.566 175.282 176.000 -0.254 0.000 0.985 170 Q CA -0.551 55.141 55.803 -0.184 0.000 0.873 170 Q CB 1.756 30.439 28.738 -0.092 0.000 1.306 170 Q HN 0.421 nan 8.270 nan 0.000 0.447 171 I N 3.593 124.066 120.570 -0.162 0.000 2.377 171 I HA 0.387 4.557 4.170 0.000 0.000 0.293 171 I C -0.455 175.734 176.117 0.121 0.000 0.987 171 I CA -0.904 60.383 61.300 -0.022 0.000 1.185 171 I CB 1.084 39.212 38.000 0.213 0.000 1.341 171 I HN 0.506 nan 8.210 nan 0.000 0.455 172 I N 1.828 122.480 120.570 0.137 0.000 2.569 172 I HA 0.519 4.689 4.170 0.000 0.000 0.296 172 I C -0.178 175.999 176.117 0.101 0.000 1.028 172 I CA -0.472 60.890 61.300 0.103 0.000 1.082 172 I CB 1.712 39.752 38.000 0.068 0.000 1.264 172 I HN 0.687 nan 8.210 nan 0.000 0.429 173 E N 2.178 122.408 120.200 0.050 0.000 2.305 173 E HA -0.139 4.211 4.350 0.000 0.000 0.242 173 E C -0.546 176.061 176.600 0.012 0.000 1.143 173 E CA 0.489 56.906 56.400 0.028 0.000 0.716 173 E CB -1.042 28.679 29.700 0.035 0.000 1.255 173 E HN 0.931 nan 8.360 nan 0.000 0.391 174 A N 1.639 124.459 122.820 -0.001 0.000 2.289 174 A HA 0.419 4.739 4.320 0.000 0.000 0.298 174 A C -0.179 177.382 177.584 -0.038 0.000 1.208 174 A CA -0.451 51.532 52.037 -0.091 0.000 0.845 174 A CB 0.692 19.724 19.000 0.053 0.000 1.125 174 A HN 0.176 nan 8.150 nan 0.000 0.517 175 D N 1.500 121.792 120.400 -0.181 0.000 2.278 175 D HA 0.419 5.059 4.640 0.000 0.000 0.245 175 D C -0.932 175.296 176.300 -0.120 0.000 1.052 175 D CA -0.011 53.959 54.000 -0.049 0.000 0.834 175 D CB 2.203 43.004 40.800 0.002 0.000 1.194 175 D HN 0.306 nan 8.370 nan 0.000 0.481 176 V N 3.441 123.311 119.914 -0.073 0.000 2.628 176 V HA 0.371 4.491 4.120 0.000 0.000 0.306 176 V C -1.230 174.730 176.094 -0.223 0.000 1.045 176 V CA -0.416 61.814 62.300 -0.116 0.000 0.905 176 V CB 1.849 33.480 31.823 -0.319 0.000 0.997 176 V HN 0.560 nan 8.190 nan 0.000 0.436 177 H N 6.060 125.158 119.070 0.046 0.000 2.589 177 H HA 0.468 5.024 4.556 0.000 0.000 0.335 177 H C -1.167 174.211 175.328 0.084 0.000 1.019 177 H CA -0.465 55.621 56.048 0.063 0.000 1.213 177 H CB 1.997 31.798 29.762 0.065 0.000 1.472 177 H HN 0.561 nan 8.280 nan 0.000 0.508 178 L N 5.063 126.379 121.223 0.154 0.000 2.287 178 L HA 0.397 4.737 4.340 0.000 0.000 0.287 178 L C -1.181 175.789 176.870 0.166 0.000 1.022 178 L CA -0.580 54.350 54.840 0.151 0.000 0.814 178 L CB 1.086 43.197 42.059 0.087 0.000 1.217 178 L HN 0.284 nan 8.230 nan 0.000 0.420 179 V N 5.958 125.982 119.914 0.183 0.000 2.531 179 V HA 0.381 4.501 4.120 0.000 0.000 0.301 179 V C -0.459 175.653 176.094 0.030 0.000 1.034 179 V CA -0.782 61.602 62.300 0.140 0.000 0.865 179 V CB 1.717 33.648 31.823 0.179 0.000 0.995 179 V HN 0.692 nan 8.190 nan 0.000 0.424 180 L N 6.908 128.103 121.223 -0.047 0.000 2.360 180 L HA 0.550 4.890 4.340 0.000 0.000 0.276 180 L C -0.335 176.352 176.870 -0.305 0.000 1.121 180 L CA 0.528 55.166 54.840 -0.336 0.000 0.845 180 L CB 1.178 43.099 42.059 -0.231 0.000 1.143 180 L HN 0.452 nan 8.230 nan 0.000 0.452 181 V N 6.803 126.426 119.914 -0.485 0.000 2.448 181 V HA 0.740 4.860 4.120 0.000 0.000 0.295 181 V C -0.045 175.791 176.094 -0.430 0.000 1.025 181 V CA -0.600 61.355 62.300 -0.575 0.000 0.859 181 V CB 1.399 32.761 31.823 -0.767 0.000 0.988 181 V HN 0.983 nan 8.190 nan 0.000 0.431 182 R N 2.068 122.362 120.500 -0.343 0.000 2.733 182 R HA 0.624 4.964 4.340 0.000 0.000 0.272 182 R C -1.254 174.892 176.300 -0.258 0.000 1.029 182 R CA -0.731 55.213 56.100 -0.259 0.000 0.888 182 R CB 1.635 31.814 30.300 -0.202 0.000 1.251 182 R HN 0.422 nan 8.270 nan 0.000 0.464 183 S N 0.798 116.370 115.700 -0.214 0.000 2.465 183 S HA 0.233 4.703 4.470 0.000 0.000 0.279 183 S C -0.715 173.730 174.600 -0.258 0.000 1.201 183 S CA -0.594 57.469 58.200 -0.228 0.000 1.053 183 S CB 0.732 63.850 63.200 -0.136 0.000 0.953 183 S HN 0.433 nan 8.310 nan 0.000 0.488 184 E N 1.742 121.669 120.200 -0.454 0.000 2.339 184 E HA 0.560 4.910 4.350 0.000 0.000 0.262 184 E C -0.955 175.512 176.600 -0.223 0.000 0.934 184 E CA -0.871 55.302 56.400 -0.378 0.000 0.802 184 E CB 1.746 31.166 29.700 -0.466 0.000 1.275 184 E HN 0.401 nan 8.360 nan 0.000 0.427 185 I N 1.317 121.896 120.570 0.015 0.000 2.433 185 I HA 0.168 4.338 4.170 0.000 0.000 0.292 185 I C 0.048 176.326 176.117 0.268 0.000 1.001 185 I CA -0.417 60.986 61.300 0.172 0.000 1.119 185 I CB 1.851 39.905 38.000 0.091 0.000 1.289 185 I HN 0.451 nan 8.210 nan 0.000 0.438 186 S N 3.850 119.738 115.700 0.312 0.000 2.672 186 S HA 0.299 4.769 4.470 0.000 0.000 0.276 186 S C 0.731 175.393 174.600 0.104 0.000 1.207 186 S CA -0.696 57.623 58.200 0.200 0.000 1.002 186 S CB 1.421 64.665 63.200 0.072 0.000 0.998 186 S HN 0.690 nan 8.310 nan 0.000 0.542 187 Q N 0.541 120.385 119.800 0.073 0.000 2.156 187 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 187 Q C 0.973 176.994 176.000 0.036 0.000 0.995 187 Q CA 2.118 57.950 55.803 0.048 0.000 0.877 187 Q CB -0.400 28.359 28.738 0.035 0.000 0.920 187 Q HN 0.784 nan 8.270 nan 0.000 0.416 188 E N -0.595 119.620 120.200 0.024 0.000 2.485 188 E HA 0.095 4.445 4.350 0.000 0.000 0.194 188 E C 0.640 177.253 176.600 0.022 0.000 1.098 188 E CA 0.524 56.931 56.400 0.012 0.000 0.878 188 E CB -0.079 29.615 29.700 -0.011 0.000 0.939 188 E HN 0.472 nan 8.360 nan 0.000 0.503 189 G N 1.660 110.485 108.800 0.043 0.000 2.249 189 G HA2 -0.338 3.622 3.960 0.000 0.000 0.273 189 G HA3 -0.338 3.622 3.960 0.000 0.000 0.273 189 G C 0.139 175.075 174.900 0.060 0.000 1.036 189 G CA 0.757 45.888 45.100 0.051 0.000 0.824 189 G HN 0.313 nan 8.290 nan 0.000 0.504 190 M N -0.991 118.656 119.600 0.077 0.000 2.268 190 M HA 0.736 5.216 4.480 0.000 0.000 0.344 190 M C -0.204 176.235 176.300 0.231 0.000 1.106 190 M CA -1.137 54.221 55.300 0.096 0.000 1.010 190 M CB 2.379 34.991 32.600 0.021 0.000 1.649 190 M HN 0.090 nan 8.290 nan 0.000 0.443 191 V N 6.239 126.280 119.914 0.212 0.000 2.370 191 V HA 0.709 4.829 4.120 0.000 0.000 0.279 191 V C -1.070 175.210 176.094 0.311 0.000 1.029 191 V CA -0.389 62.054 62.300 0.239 0.000 0.870 191 V CB 0.669 32.549 31.823 0.094 0.000 0.984 191 V HN 0.857 nan 8.190 nan 0.000 0.451 192 F N 4.338 124.296 119.950 0.014 0.000 2.664 192 F HA 0.830 5.357 4.527 0.000 0.000 0.329 192 F C -0.529 175.278 175.800 0.012 0.000 1.090 192 F CA -1.601 56.409 58.000 0.017 0.000 0.978 192 F CB 1.506 40.521 39.000 0.025 0.000 1.378 192 F HN 0.336 nan 8.300 nan 0.000 0.495 193 R N 1.776 122.292 120.500 0.026 0.000 2.255 193 R HA 0.473 4.813 4.340 0.000 0.000 0.326 193 R C -1.081 175.201 176.300 -0.031 0.000 0.986 193 R CA -0.512 55.524 56.100 -0.106 0.000 0.847 193 R CB 1.092 31.380 30.300 -0.019 0.000 1.111 193 R HN 0.832 nan 8.270 nan 0.000 0.452 194 R N 3.491 123.861 120.500 -0.216 0.000 2.711 194 R HA 0.451 4.791 4.340 0.000 0.000 0.284 194 R C -1.159 175.030 176.300 -0.184 0.000 0.968 194 R CA -0.676 55.385 56.100 -0.065 0.000 0.924 194 R CB 0.937 31.127 30.300 -0.183 0.000 1.162 194 R HN 0.390 nan 8.270 nan 0.000 0.465 195 F N 2.603 122.408 119.950 -0.240 0.000 2.436 195 F HA 0.408 4.935 4.527 0.000 0.000 0.340 195 F C 0.287 175.855 175.800 -0.387 0.000 1.113 195 F CA -0.474 57.402 58.000 -0.207 0.000 1.022 195 F CB 1.372 40.304 39.000 -0.113 0.000 1.128 195 F HN 0.258 nan 8.300 nan 0.000 0.466 196 H N 2.115 121.236 119.070 0.085 0.000 2.489 196 H HA 0.247 4.803 4.556 0.000 0.000 0.343 196 H C -1.050 174.323 175.328 0.075 0.000 1.086 196 H CA -0.770 55.319 56.048 0.069 0.000 1.198 196 H CB 1.942 31.714 29.762 0.017 0.000 1.490 196 H HN 0.493 nan 8.280 nan 0.000 0.504 197 D N 4.367 124.884 120.400 0.194 0.000 2.393 197 D HA 0.131 4.771 4.640 0.000 0.000 0.232 197 D C 0.544 176.941 176.300 0.162 0.000 1.192 197 D CA -0.279 53.827 54.000 0.177 0.000 0.882 197 D CB 1.157 42.063 40.800 0.177 0.000 1.038 197 D HN 0.307 nan 8.370 nan 0.000 0.499 198 L N 2.248 123.528 121.223 0.094 0.000 2.513 198 L HA 0.062 4.402 4.340 0.000 0.000 0.272 198 L C 1.439 178.449 176.870 0.232 0.000 1.187 198 L CA -0.121 54.725 54.840 0.011 0.000 0.895 198 L CB -0.217 41.560 42.059 -0.471 0.000 1.147 198 L HN 0.288 nan 8.230 nan 0.000 0.483 199 T N 1.983 116.754 114.554 0.362 0.000 2.907 199 T HA 0.488 4.838 4.350 0.000 0.000 0.298 199 T C -0.138 174.713 174.700 0.252 0.000 1.017 199 T CA -0.767 61.473 62.100 0.234 0.000 1.118 199 T CB 0.910 69.867 68.868 0.148 0.000 0.948 199 T HN 0.352 nan 8.240 nan 0.000 0.531 200 L N 3.569 124.881 121.223 0.148 0.000 2.322 200 L HA 0.322 4.662 4.340 0.000 0.000 0.279 200 L C 2.312 179.246 176.870 0.107 0.000 1.036 200 L CA -0.869 54.043 54.840 0.121 0.000 0.807 200 L CB 1.715 43.818 42.059 0.072 0.000 1.226 200 L HN 1.082 nan 8.230 nan 0.000 0.433 201 T N 0.254 114.871 114.554 0.105 0.000 2.653 201 T HA -0.254 4.096 4.350 0.000 0.000 0.268 201 T C 0.857 175.635 174.700 0.130 0.000 1.035 201 T CA 1.177 63.349 62.100 0.120 0.000 1.154 201 T CB -0.018 68.941 68.868 0.151 0.000 0.862 201 T HN 0.648 nan 8.240 nan 0.000 0.441 202 R N 0.093 120.692 120.500 0.165 0.000 2.533 202 R HA 0.460 4.800 4.340 0.000 0.000 0.288 202 R C 0.241 176.713 176.300 0.288 0.000 1.039 202 R CA 0.125 56.344 56.100 0.199 0.000 0.909 202 R CB 1.728 32.157 30.300 0.216 0.000 1.195 202 R HN 0.293 nan 8.270 nan 0.000 0.438 203 S N 2.677 118.503 115.700 0.210 0.000 2.526 203 S HA 0.203 4.673 4.470 0.000 0.000 0.220 203 S C 0.399 175.164 174.600 0.275 0.000 1.017 203 S CA -0.365 57.941 58.200 0.177 0.000 0.930 203 S CB 0.264 63.443 63.200 -0.036 0.000 0.856 203 S HN 0.508 nan 8.310 nan 0.000 0.497 204 R N 2.430 123.053 120.500 0.205 0.000 2.343 204 R HA 0.642 4.982 4.340 0.000 0.000 0.320 204 R C -1.161 175.111 176.300 -0.047 0.000 0.956 204 R CA -0.400 55.761 56.100 0.103 0.000 0.836 204 R CB 1.221 31.546 30.300 0.041 0.000 1.151 204 R HN 0.149 nan 8.270 nan 0.000 0.450 205 S N 5.848 121.412 115.700 -0.226 0.000 2.530 205 S HA 0.496 4.966 4.470 0.000 0.000 0.322 205 S C -2.008 172.482 174.600 -0.183 0.000 1.085 205 S CA -1.724 56.208 58.200 -0.446 0.000 1.096 205 S CB 1.366 63.874 63.200 -1.154 0.000 0.988 205 S HN 0.560 nan 8.310 nan 0.000 0.466 206 P HA 0.230 nan 4.420 nan 0.000 0.222 206 P C -0.180 177.107 177.300 -0.022 0.000 1.153 206 P CA 0.657 63.726 63.100 -0.052 0.000 0.798 206 P CB 0.165 31.837 31.700 -0.047 0.000 0.796 207 I N -0.874 119.676 120.570 -0.035 0.000 2.542 207 I HA 0.228 4.398 4.170 0.000 0.000 0.278 207 I C -0.940 175.205 176.117 0.046 0.000 1.069 207 I CA -0.960 60.342 61.300 0.004 0.000 1.100 207 I CB 1.187 39.173 38.000 -0.023 0.000 1.204 207 I HN -0.235 nan 8.210 nan 0.000 0.470 208 F N 6.075 125.989 119.950 -0.060 0.000 2.411 208 F HA 0.451 4.978 4.527 0.000 0.000 0.355 208 F C 0.828 176.614 175.800 -0.022 0.000 1.117 208 F CA -0.094 57.892 58.000 -0.023 0.000 1.139 208 F CB 1.106 40.193 39.000 0.144 0.000 1.120 208 F HN 0.475 nan 8.300 nan 0.000 0.493 209 S N 3.980 119.382 115.700 -0.496 0.000 2.590 209 S HA 0.241 4.711 4.470 0.000 0.000 0.281 209 S C 0.644 174.973 174.600 -0.451 0.000 1.068 209 S CA -0.187 57.753 58.200 -0.433 0.000 1.193 209 S CB 0.314 63.401 63.200 -0.189 0.000 1.040 209 S HN 0.556 nan 8.310 nan 0.000 0.544 210 L N 0.162 121.162 121.223 -0.371 0.000 3.414 210 L HA 0.570 4.910 4.340 0.000 0.000 0.172 210 L C 0.434 177.189 176.870 -0.193 0.000 1.268 210 L CA 0.061 54.771 54.840 -0.217 0.000 0.871 210 L CB 0.118 42.212 42.059 0.059 0.000 1.470 210 L HN 0.250 nan 8.230 nan 0.000 0.600 211 S N -1.403 114.340 115.700 0.072 0.000 2.569 211 S HA 0.554 5.024 4.470 0.000 0.000 0.280 211 S C -2.461 172.429 174.600 0.485 0.000 1.111 211 S CA -0.361 57.967 58.200 0.213 0.000 0.887 211 S CB 1.863 65.066 63.200 0.005 0.000 1.095 211 S HN 0.229 nan 8.310 nan 0.000 0.476 212 W N 3.499 124.948 121.300 0.248 0.000 2.835 212 W HA 0.428 5.088 4.660 0.000 0.000 0.326 212 W C -1.329 175.202 176.519 0.020 0.000 1.024 212 W CA -0.689 56.752 57.345 0.161 0.000 1.267 212 W CB 0.820 30.370 29.460 0.151 0.000 1.267 212 W HN 0.510 nan 8.180 nan 0.000 0.412 213 T N 5.038 119.771 114.554 0.298 0.000 2.729 213 T HA 0.366 4.716 4.350 0.000 0.000 0.296 213 T C -0.038 174.599 174.700 -0.105 0.000 0.928 213 T CA -0.109 61.973 62.100 -0.031 0.000 1.045 213 T CB 0.926 69.772 68.868 -0.037 0.000 0.902 213 T HN 0.135 nan 8.240 nan 0.000 0.500 214 V N 5.807 125.528 119.914 -0.323 0.000 2.567 214 V HA 0.508 4.628 4.120 0.000 0.000 0.289 214 V C 0.160 176.163 176.094 -0.151 0.000 1.049 214 V CA -0.493 61.600 62.300 -0.345 0.000 0.969 214 V CB 1.390 32.908 31.823 -0.509 0.000 0.995 214 V HN 0.833 nan 8.190 nan 0.000 0.471 215 M N 4.110 123.668 119.600 -0.069 0.000 2.326 215 M HA 0.382 4.862 4.480 0.000 0.000 0.292 215 M C -1.425 174.913 176.300 0.064 0.000 1.081 215 M CA -0.561 54.720 55.300 -0.031 0.000 0.919 215 M CB 2.143 34.691 32.600 -0.086 0.000 1.634 215 M HN 0.824 nan 8.290 nan 0.000 0.451 216 H N 4.178 123.232 119.070 -0.025 0.000 2.792 216 H HA 0.495 5.051 4.556 0.000 0.000 0.298 216 H C -2.737 172.612 175.328 0.035 0.000 1.042 216 H CA -1.583 54.474 56.048 0.014 0.000 1.300 216 H CB 1.308 31.077 29.762 0.013 0.000 1.431 216 H HN 0.188 nan 8.280 nan 0.000 0.496 217 P HA 0.057 nan 4.420 nan 0.000 0.271 217 P C -0.031 177.042 177.300 -0.379 0.000 1.233 217 P CA 0.056 63.051 63.100 -0.175 0.000 0.764 217 P CB 0.468 32.133 31.700 -0.059 0.000 0.825 218 I N 4.065 124.542 120.570 -0.156 0.000 2.349 218 I HA 0.048 4.218 4.170 0.000 0.000 0.302 218 I C 0.876 177.056 176.117 0.105 0.000 1.180 218 I CA -0.024 61.270 61.300 -0.010 0.000 1.405 218 I CB -0.584 37.495 38.000 0.131 0.000 1.474 218 I HN 0.365 nan 8.210 nan 0.000 0.632 219 D N 4.157 124.548 120.400 -0.015 0.000 2.487 219 D HA 0.076 4.716 4.640 0.000 0.000 0.262 219 D C 1.445 177.567 176.300 -0.296 0.000 1.130 219 D CA -0.528 53.437 54.000 -0.057 0.000 1.038 219 D CB 0.311 40.985 40.800 -0.211 0.000 1.142 219 D HN 0.427 nan 8.370 nan 0.000 0.575 220 H N -0.638 118.030 119.070 -0.670 0.000 2.466 220 H HA -0.178 4.379 4.556 0.000 0.000 0.297 220 H C 0.728 175.712 175.328 -0.573 0.000 1.113 220 H CA 1.659 57.020 56.048 -1.145 0.000 1.273 220 H CB -0.932 28.308 29.762 -0.870 0.000 1.371 220 H HN 0.609 nan 8.280 nan 0.000 0.528 221 H N 0.254 119.014 119.070 -0.517 0.000 2.548 221 H HA 0.144 4.700 4.556 0.000 0.000 0.265 221 H C 0.802 176.087 175.328 -0.072 0.000 0.969 221 H CA 0.249 56.150 56.048 -0.245 0.000 1.155 221 H CB 0.488 30.093 29.762 -0.261 0.000 1.394 221 H HN 0.195 nan 8.280 nan 0.000 0.570 222 S N 1.237 116.977 115.700 0.066 0.000 2.545 222 S HA 0.058 4.528 4.470 0.000 0.000 0.275 222 S C -1.629 173.083 174.600 0.187 0.000 1.299 222 S CA -1.565 56.764 58.200 0.216 0.000 1.048 222 S CB 0.910 64.295 63.200 0.307 0.000 0.938 222 S HN 0.012 nan 8.310 nan 0.000 0.496 223 P HA -0.030 nan 4.420 nan 0.000 0.226 223 P C 0.633 177.938 177.300 0.009 0.000 1.146 223 P CA 0.973 64.027 63.100 -0.076 0.000 0.773 223 P CB -0.218 31.279 31.700 -0.338 0.000 0.772 224 I N -7.956 112.707 120.570 0.155 0.000 3.927 224 I HA 0.268 4.438 4.170 0.000 0.000 0.332 224 I C 0.098 176.349 176.117 0.224 0.000 1.485 224 I CA -0.980 60.426 61.300 0.177 0.000 1.131 224 I CB -0.502 37.627 38.000 0.214 0.000 1.092 224 I HN -0.296 nan 8.210 nan 0.000 0.410 225 Y N 3.391 123.751 120.300 0.100 0.000 2.717 225 Y HA 0.313 4.863 4.550 0.000 0.000 0.330 225 Y C 1.627 177.577 175.900 0.083 0.000 1.217 225 Y CA 1.153 59.306 58.100 0.089 0.000 1.506 225 Y CB 0.550 39.054 38.460 0.072 0.000 1.268 225 Y HN 0.497 nan 8.280 nan 0.000 0.561 226 G N 3.752 112.301 108.800 -0.418 0.000 2.186 226 G HA2 -0.268 3.692 3.960 0.000 0.000 0.266 226 G HA3 -0.268 3.692 3.960 0.000 0.000 0.266 226 G C 0.239 175.102 174.900 -0.062 0.000 0.982 226 G CA 0.403 45.339 45.100 -0.272 0.000 0.670 226 G HN 0.593 nan 8.290 nan 0.000 0.533 227 E N 0.548 120.772 120.200 0.039 0.000 2.371 227 E HA 0.540 4.890 4.350 0.000 0.000 0.257 227 E C 0.850 177.510 176.600 0.100 0.000 1.134 227 E CA 0.733 57.187 56.400 0.090 0.000 0.919 227 E CB 1.062 30.859 29.700 0.161 0.000 1.025 227 E HN 0.592 nan 8.360 nan 0.000 0.438 228 T N -2.877 111.684 114.554 0.012 0.000 2.838 228 T HA 0.158 4.508 4.350 0.000 0.000 0.292 228 T C 0.707 175.296 174.700 -0.186 0.000 1.113 228 T CA -0.763 61.181 62.100 -0.260 0.000 1.008 228 T CB 1.428 70.110 68.868 -0.311 0.000 1.259 228 T HN 0.247 nan 8.240 nan 0.000 0.520 229 D N 0.248 120.320 120.400 -0.547 0.000 2.126 229 D HA -0.220 4.420 4.640 0.000 0.000 0.190 229 D C 1.787 178.045 176.300 -0.070 0.000 1.001 229 D CA 2.209 56.103 54.000 -0.176 0.000 0.841 229 D CB -0.050 40.529 40.800 -0.369 0.000 0.949 229 D HN 0.791 nan 8.370 nan 0.000 0.446 230 E N -0.984 119.132 120.200 -0.139 0.000 2.038 230 E HA -0.237 4.113 4.350 0.000 0.000 0.195 230 E C 1.989 178.568 176.600 -0.036 0.000 1.000 230 E CA 2.229 58.582 56.400 -0.078 0.000 0.803 230 E CB -0.250 29.392 29.700 -0.097 0.000 0.750 230 E HN 0.499 nan 8.360 nan 0.000 0.448 231 T N -0.752 113.781 114.554 -0.035 0.000 2.867 231 T HA -0.105 4.245 4.350 0.000 0.000 0.268 231 T C 2.098 176.814 174.700 0.026 0.000 1.057 231 T CA 1.015 63.111 62.100 -0.006 0.000 1.136 231 T CB -0.382 68.484 68.868 -0.004 0.000 0.874 231 T HN 0.151 nan 8.240 nan 0.000 0.466 232 L N 0.246 121.515 121.223 0.075 0.000 2.017 232 L HA -0.009 4.331 4.340 0.000 0.000 0.208 232 L C 3.338 180.247 176.870 0.066 0.000 1.073 232 L CA 1.514 56.421 54.840 0.111 0.000 0.745 232 L CB -0.444 41.765 42.059 0.251 0.000 0.894 232 L HN 0.222 nan 8.230 nan 0.000 0.432 233 R N -0.143 120.394 120.500 0.062 0.000 2.096 233 R HA -0.144 4.196 4.340 0.000 0.000 0.235 233 R C 2.057 178.360 176.300 0.006 0.000 1.127 233 R CA 1.365 57.487 56.100 0.035 0.000 0.968 233 R CB -0.448 29.869 30.300 0.029 0.000 0.861 233 R HN 0.427 nan 8.270 nan 0.000 0.440 234 N N 0.594 119.293 118.700 -0.002 0.000 2.104 234 N HA -0.125 4.615 4.740 0.000 0.000 0.190 234 N C 1.460 176.955 175.510 -0.025 0.000 1.024 234 N CA 1.866 54.908 53.050 -0.013 0.000 0.853 234 N CB -0.289 38.189 38.487 -0.015 0.000 1.008 234 N HN 0.200 nan 8.380 nan 0.000 0.424 235 S N -1.314 114.367 115.700 -0.031 0.000 2.631 235 S HA 0.081 4.551 4.470 0.000 0.000 0.217 235 S C 0.787 175.342 174.600 -0.074 0.000 0.958 235 S CA 0.525 58.689 58.200 -0.059 0.000 0.920 235 S CB -1.567 61.590 63.200 -0.070 0.000 0.776 235 S HN 0.682 nan 8.310 nan 0.000 0.517 236 H N -0.148 118.893 119.070 -0.049 0.000 2.506 236 H HA -0.116 4.440 4.556 0.000 0.000 0.323 236 H C 0.373 175.646 175.328 -0.092 0.000 1.076 236 H CA 0.409 56.426 56.048 -0.051 0.000 1.108 236 H CB -2.777 26.953 29.762 -0.053 0.000 1.569 236 H HN 0.585 nan 8.280 nan 0.000 0.399 237 S N 0.638 116.285 115.700 -0.090 0.000 2.565 237 S HA 0.465 4.935 4.470 0.000 0.000 0.276 237 S C 0.456 174.929 174.600 -0.211 0.000 1.326 237 S CA -0.076 58.003 58.200 -0.202 0.000 1.045 237 S CB 1.284 64.373 63.200 -0.185 0.000 0.918 237 S HN 0.819 nan 8.310 nan 0.000 0.505 238 E N 0.415 120.396 120.200 -0.366 0.000 2.359 238 E HA 0.556 4.906 4.350 0.000 0.000 0.266 238 E C -1.496 174.791 176.600 -0.521 0.000 0.920 238 E CA -0.669 55.586 56.400 -0.241 0.000 0.788 238 E CB 1.358 30.987 29.700 -0.118 0.000 1.279 238 E HN 0.424 nan 8.360 nan 0.000 0.438 239 F N 1.306 121.278 119.950 0.036 0.000 2.507 239 F HA 0.404 4.931 4.527 0.000 0.000 0.325 239 F C -0.665 175.194 175.800 0.098 0.000 1.116 239 F CA -0.956 57.082 58.000 0.064 0.000 0.930 239 F CB 1.212 40.261 39.000 0.083 0.000 1.146 239 F HN 0.159 nan 8.300 nan 0.000 0.447 240 L N 4.540 125.880 121.223 0.195 0.000 2.333 240 L HA 0.820 5.160 4.340 0.000 0.000 0.280 240 L C -1.329 175.646 176.870 0.175 0.000 1.004 240 L CA -0.746 54.172 54.840 0.130 0.000 0.820 240 L CB 1.592 43.704 42.059 0.088 0.000 1.247 240 L HN 0.365 nan 8.230 nan 0.000 0.416 241 V N 6.040 126.038 119.914 0.141 0.000 2.448 241 V HA 0.531 4.651 4.120 0.000 0.000 0.295 241 V C -0.565 175.645 176.094 0.193 0.000 1.025 241 V CA -0.581 61.833 62.300 0.191 0.000 0.859 241 V CB 1.512 33.495 31.823 0.266 0.000 0.988 241 V HN 0.716 nan 8.190 nan 0.000 0.431 242 L N 5.748 127.122 121.223 0.251 0.000 2.341 242 L HA 0.759 5.099 4.340 0.000 0.000 0.278 242 L C -1.171 175.907 176.870 0.347 0.000 1.005 242 L CA -0.248 54.760 54.840 0.279 0.000 0.818 242 L CB 1.546 43.723 42.059 0.197 0.000 1.259 242 L HN 0.585 nan 8.230 nan 0.000 0.418 243 F N 4.137 124.239 119.950 0.253 0.000 2.551 243 F HA 0.839 5.366 4.527 0.000 0.000 0.316 243 F C -0.545 175.380 175.800 0.208 0.000 1.089 243 F CA 0.214 58.321 58.000 0.178 0.000 0.915 243 F CB 2.038 41.104 39.000 0.109 0.000 1.186 243 F HN 0.751 nan 8.300 nan 0.000 0.456 244 T N 1.715 115.794 114.554 -0.793 0.000 2.843 244 T HA 0.932 5.282 4.350 0.000 0.000 0.302 244 T C -0.701 173.644 174.700 -0.591 0.000 1.232 244 T CA -0.449 61.427 62.100 -0.373 0.000 1.009 244 T CB 1.433 70.333 68.868 0.054 0.000 1.254 244 T HN 1.425 nan 8.240 nan 0.000 0.504 245 G N 0.003 108.721 108.800 -0.136 0.000 2.368 245 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 245 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 245 G C -1.994 172.993 174.900 0.145 0.000 1.467 245 G CA -0.824 44.273 45.100 -0.005 0.000 0.804 245 G HN 1.078 nan 8.290 nan 0.000 0.535 246 H N 0.947 120.071 119.070 0.091 0.000 2.594 246 H HA 0.346 4.903 4.556 0.000 0.000 0.304 246 H C -0.821 174.599 175.328 0.154 0.000 1.068 246 H CA -0.289 55.833 56.048 0.123 0.000 1.308 246 H CB 0.745 30.559 29.762 0.087 0.000 1.409 246 H HN 0.435 nan 8.280 nan 0.000 0.460 247 H N 4.675 123.679 119.070 -0.109 0.000 2.668 247 H HA 0.023 4.579 4.556 0.000 0.000 0.303 247 H C 0.850 176.160 175.328 -0.029 0.000 1.074 247 H CA 0.216 56.296 56.048 0.054 0.000 1.406 247 H CB 0.815 30.743 29.762 0.276 0.000 1.442 247 H HN 0.827 nan 8.280 nan 0.000 0.482 248 E N 3.275 123.549 120.200 0.125 0.000 2.110 248 E HA -0.159 4.191 4.350 0.000 0.000 0.193 248 E C 1.975 178.617 176.600 0.071 0.000 0.988 248 E CA 1.035 57.512 56.400 0.129 0.000 0.804 248 E CB 0.269 30.010 29.700 0.068 0.000 0.745 248 E HN 0.771 nan 8.360 nan 0.000 0.458 249 A N 1.017 123.873 122.820 0.060 0.000 1.852 249 A HA -0.225 4.095 4.320 0.000 0.000 0.217 249 A C 1.827 179.178 177.584 -0.389 0.000 1.215 249 A CA 1.827 53.657 52.037 -0.346 0.000 0.641 249 A CB -1.117 17.333 19.000 -0.917 0.000 0.838 249 A HN 0.301 nan 8.150 nan 0.000 0.450 250 F N -0.593 119.349 119.950 -0.014 0.000 2.780 250 F HA 0.430 4.957 4.527 0.000 0.000 0.299 250 F C 1.491 177.283 175.800 -0.013 0.000 1.146 250 F CA 0.390 58.365 58.000 -0.042 0.000 1.428 250 F CB -0.439 38.502 39.000 -0.099 0.000 1.115 250 F HN 0.382 nan 8.300 nan 0.000 0.583 251 A N 0.938 123.822 122.820 0.108 0.000 2.362 251 A HA -0.199 4.121 4.320 0.000 0.000 0.290 251 A C 0.104 177.712 177.584 0.039 0.000 1.441 251 A CA 0.973 53.080 52.037 0.117 0.000 0.743 251 A CB -2.010 17.088 19.000 0.164 0.000 1.125 251 A HN 0.625 nan 8.150 nan 0.000 0.378 252 Q N -0.970 118.702 119.800 -0.213 0.000 2.782 252 Q HA 0.434 4.774 4.340 0.000 0.000 0.308 252 Q C -0.843 174.993 176.000 -0.273 0.000 0.883 252 Q CA -1.201 54.512 55.803 -0.149 0.000 0.755 252 Q CB 0.820 29.566 28.738 0.013 0.000 1.454 252 Q HN 0.524 nan 8.270 nan 0.000 0.452 253 N N 0.291 118.938 118.700 -0.089 0.000 2.508 253 N HA 0.616 5.356 4.740 0.000 0.000 0.285 253 N C -1.074 174.323 175.510 -0.188 0.000 1.144 253 N CA -0.238 52.779 53.050 -0.055 0.000 0.978 253 N CB 1.724 40.253 38.487 0.070 0.000 1.180 253 N HN 0.402 nan 8.380 nan 0.000 0.484 254 V N -1.266 118.525 119.914 -0.204 0.000 3.007 254 V HA 0.685 4.805 4.120 0.000 0.000 0.311 254 V C -1.256 174.637 176.094 -0.335 0.000 1.120 254 V CA -0.824 61.295 62.300 -0.301 0.000 0.980 254 V CB 1.876 33.754 31.823 0.091 0.000 1.033 254 V HN 0.783 nan 8.190 nan 0.000 0.429 255 H N 1.517 120.718 119.070 0.219 0.000 2.806 255 H HA 0.957 5.513 4.556 0.000 0.000 0.367 255 H C -0.248 175.266 175.328 0.311 0.000 1.136 255 H CA -0.066 56.133 56.048 0.251 0.000 1.178 255 H CB 2.128 31.977 29.762 0.146 0.000 1.718 255 H HN 1.250 nan 8.280 nan 0.000 0.540 256 A N 2.293 125.441 122.820 0.546 0.000 2.515 256 A HA 0.791 5.111 4.320 0.000 0.000 0.298 256 A C -0.908 177.009 177.584 0.556 0.000 1.059 256 A CA -1.077 51.265 52.037 0.508 0.000 0.698 256 A CB 1.691 20.976 19.000 0.475 0.000 1.289 256 A HN 0.822 nan 8.150 nan 0.000 0.404 257 R N 0.570 121.270 120.500 0.333 0.000 2.867 257 R HA 0.887 5.227 4.340 0.000 0.000 0.268 257 R C -1.009 175.070 176.300 -0.368 0.000 1.014 257 R CA -0.865 55.275 56.100 0.065 0.000 0.946 257 R CB 1.667 31.995 30.300 0.046 0.000 1.208 257 R HN 0.892 nan 8.270 nan 0.000 0.477 258 H N -0.736 117.924 119.070 -0.682 0.000 3.037 258 H HA 0.665 5.221 4.556 0.000 0.000 0.336 258 H C -2.034 172.969 175.328 -0.541 0.000 1.323 258 H CA -0.229 55.309 56.048 -0.850 0.000 1.159 258 H CB 2.332 31.064 29.762 -1.716 0.000 1.882 258 H HN 0.957 nan 8.280 nan 0.000 0.535 259 A N 2.299 124.657 122.820 -0.770 0.000 2.498 259 A HA 0.675 4.995 4.320 0.000 0.000 0.298 259 A C -2.006 175.304 177.584 -0.456 0.000 1.075 259 A CA -0.514 51.284 52.037 -0.399 0.000 0.714 259 A CB 1.158 20.025 19.000 -0.222 0.000 1.299 259 A HN 0.526 nan 8.150 nan 0.000 0.407 260 Y N 0.496 120.830 120.300 0.057 0.000 2.477 260 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 260 Y C 0.809 176.795 175.900 0.143 0.000 0.981 260 Y CA -0.334 57.831 58.100 0.107 0.000 1.033 260 Y CB 2.542 41.090 38.460 0.146 0.000 1.245 260 Y HN 0.834 nan 8.280 nan 0.000 0.455 261 S N -0.647 115.208 115.700 0.259 0.000 2.722 261 S HA 0.255 4.725 4.470 0.000 0.000 0.292 261 S C 0.883 175.631 174.600 0.248 0.000 1.135 261 S CA -0.746 57.579 58.200 0.209 0.000 1.003 261 S CB 1.134 64.401 63.200 0.112 0.000 1.067 261 S HN 0.911 nan 8.310 nan 0.000 0.546 262 C N 1.506 120.949 119.300 0.238 0.000 2.353 262 C HA -0.192 4.268 4.460 0.000 0.000 0.272 262 C C 2.202 177.302 174.990 0.182 0.000 1.165 262 C CA 2.006 61.167 59.018 0.238 0.000 1.786 262 C CB -1.715 26.142 27.740 0.195 0.000 2.071 262 C HN 1.086 nan 8.230 nan 0.000 0.451 263 D N 0.421 120.906 120.400 0.142 0.000 2.371 263 D HA -0.075 4.565 4.640 0.000 0.000 0.234 263 D C 1.024 177.388 176.300 0.105 0.000 1.049 263 D CA 0.603 54.675 54.000 0.119 0.000 0.907 263 D CB -0.865 39.988 40.800 0.088 0.000 0.891 263 D HN 0.644 nan 8.370 nan 0.000 0.531 264 E N -0.135 120.133 120.200 0.114 0.000 2.501 264 E HA 0.235 4.585 4.350 0.000 0.000 0.200 264 E C 0.099 176.693 176.600 -0.009 0.000 1.016 264 E CA -0.251 56.211 56.400 0.104 0.000 0.921 264 E CB 0.732 30.563 29.700 0.218 0.000 1.034 264 E HN 0.388 nan 8.360 nan 0.000 0.468 265 I N 2.443 122.981 120.570 -0.053 0.000 2.312 265 I HA 0.256 4.426 4.170 0.000 0.000 0.290 265 I C -0.084 175.920 176.117 -0.190 0.000 1.008 265 I CA -0.562 60.591 61.300 -0.246 0.000 1.226 265 I CB 1.117 38.905 38.000 -0.353 0.000 1.371 265 I HN -0.056 nan 8.210 nan 0.000 0.468 266 I N 5.932 126.343 120.570 -0.265 0.000 2.287 266 I HA 0.121 4.291 4.170 0.000 0.000 0.290 266 I C -0.649 175.320 176.117 -0.246 0.000 1.069 266 I CA -0.483 60.720 61.300 -0.161 0.000 1.237 266 I CB 0.310 38.197 38.000 -0.187 0.000 1.418 266 I HN 0.491 nan 8.210 nan 0.000 0.481 267 W N 5.938 127.147 121.300 -0.151 0.000 2.381 267 W HA 0.372 5.032 4.660 0.000 0.000 0.321 267 W C 1.413 177.835 176.519 -0.160 0.000 1.407 267 W CA 0.914 58.175 57.345 -0.141 0.000 1.274 267 W CB 0.241 29.648 29.460 -0.088 0.000 1.310 267 W HN 0.819 nan 8.180 nan 0.000 0.551 268 G N 1.864 110.625 108.800 -0.064 0.000 2.234 268 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 268 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 268 G C 0.637 175.255 174.900 -0.469 0.000 0.997 268 G CA -0.420 44.584 45.100 -0.160 0.000 0.623 268 G HN 0.961 nan 8.290 nan 0.000 0.514 269 G N 0.026 108.549 108.800 -0.461 0.000 2.594 269 G HA2 0.512 4.472 3.960 0.000 0.000 0.243 269 G HA3 0.512 4.472 3.960 0.000 0.000 0.243 269 G C -0.396 174.002 174.900 -0.837 0.000 1.229 269 G CA 0.005 44.781 45.100 -0.539 0.000 0.843 269 G HN 0.583 nan 8.290 nan 0.000 0.578 270 H N 0.307 119.230 119.070 -0.245 0.000 2.667 270 H HA 0.224 4.780 4.556 0.000 0.000 0.353 270 H C -0.587 174.588 175.328 -0.255 0.000 1.072 270 H CA -0.640 55.279 56.048 -0.216 0.000 1.214 270 H CB 1.372 31.095 29.762 -0.066 0.000 1.600 270 H HN 0.356 nan 8.280 nan 0.000 0.527 271 F N 1.184 121.132 119.950 -0.004 0.000 2.595 271 F HA -0.038 4.489 4.527 0.000 0.000 0.359 271 F C 1.172 176.971 175.800 -0.003 0.000 1.147 271 F CA -0.066 57.897 58.000 -0.061 0.000 1.341 271 F CB 0.437 39.351 39.000 -0.144 0.000 1.104 271 F HN 0.160 nan 8.300 nan 0.000 0.603 272 V N 2.283 122.299 119.914 0.171 0.000 2.775 272 V HA -0.022 4.098 4.120 0.000 0.000 0.299 272 V C 0.058 176.211 176.094 0.099 0.000 1.062 272 V CA -0.521 61.845 62.300 0.110 0.000 1.063 272 V CB 1.252 33.124 31.823 0.081 0.000 0.994 272 V HN 0.610 nan 8.190 nan 0.000 0.483 273 D N 2.813 123.269 120.400 0.093 0.000 2.455 273 D HA 0.022 4.662 4.640 0.000 0.000 0.241 273 D C 0.386 176.719 176.300 0.055 0.000 1.138 273 D CA 0.494 54.554 54.000 0.100 0.000 0.877 273 D CB 1.518 42.393 40.800 0.125 0.000 1.187 273 D HN 0.223 nan 8.370 nan 0.000 0.451 274 V N 4.008 123.918 119.914 -0.007 0.000 3.661 274 V HA 0.227 4.347 4.120 0.000 0.000 0.271 274 V C 0.043 176.007 176.094 -0.215 0.000 1.315 274 V CA -0.083 62.140 62.300 -0.128 0.000 1.072 274 V CB -0.257 31.457 31.823 -0.182 0.000 0.830 274 V HN 0.398 nan 8.190 nan 0.000 0.443 275 F N 0.732 120.706 119.950 0.040 0.000 2.396 275 F HA 0.507 5.034 4.527 0.000 0.000 0.343 275 F C 0.709 176.522 175.800 0.022 0.000 1.104 275 F CA 0.134 58.149 58.000 0.025 0.000 1.161 275 F CB 1.435 40.448 39.000 0.022 0.000 1.146 275 F HN -0.111 nan 8.300 nan 0.000 0.522 276 T N 0.805 115.479 114.554 0.200 0.000 2.916 276 T HA 0.531 4.881 4.350 0.000 0.000 0.292 276 T C -0.690 174.067 174.700 0.095 0.000 1.064 276 T CA -0.868 61.300 62.100 0.114 0.000 1.011 276 T CB 1.810 70.719 68.868 0.067 0.000 1.152 276 T HN 0.440 nan 8.240 nan 0.000 0.510 277 T N 1.953 116.545 114.554 0.063 0.000 2.829 277 T HA 0.748 5.098 4.350 0.000 0.000 0.280 277 T C -0.952 173.768 174.700 0.032 0.000 0.999 277 T CA -0.585 61.541 62.100 0.043 0.000 0.983 277 T CB 1.391 70.278 68.868 0.032 0.000 0.968 277 T HN 0.252 nan 8.240 nan 0.000 0.446 278 L N 3.766 125.004 121.223 0.025 0.000 2.303 278 L HA 0.582 4.922 4.340 0.000 0.000 0.256 278 L C -1.488 175.390 176.870 0.013 0.000 1.034 278 L CA -2.103 52.748 54.840 0.019 0.000 0.832 278 L CB 2.092 44.162 42.059 0.019 0.000 1.403 278 L HN 0.315 nan 8.230 nan 0.000 0.419 279 P HA -0.069 nan 4.420 nan 0.000 0.216 279 P C -0.404 176.900 177.300 0.006 0.000 1.153 279 P CA 0.894 63.999 63.100 0.007 0.000 0.844 279 P CB 0.181 31.885 31.700 0.006 0.000 0.787 280 D N -0.887 119.517 120.400 0.006 0.000 2.303 280 D HA 0.347 4.987 4.640 0.000 0.000 0.236 280 D C 1.018 177.321 176.300 0.005 0.000 1.068 280 D CA 0.034 54.036 54.000 0.004 0.000 0.830 280 D CB 0.809 41.610 40.800 0.002 0.000 1.109 280 D HN 0.249 nan 8.370 nan 0.000 0.496 281 G N 3.956 112.758 108.800 0.004 0.000 2.176 281 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 281 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 281 G C 0.993 175.898 174.900 0.008 0.000 0.979 281 G CA 0.743 45.846 45.100 0.004 0.000 0.641 281 G HN 0.821 nan 8.290 nan 0.000 0.530 282 R N -1.185 119.321 120.500 0.009 0.000 3.943 282 R HA -0.203 4.137 4.340 0.000 0.000 0.368 282 R C 1.319 177.632 176.300 0.021 0.000 0.242 282 R CA 4.150 60.257 56.100 0.011 0.000 1.197 282 R CB -1.587 28.716 30.300 0.005 0.000 0.990 282 R HN 1.896 nan 8.270 nan 0.000 0.565 283 R N 0.788 121.300 120.500 0.021 0.000 2.522 283 R HA 0.596 4.936 4.340 0.000 0.000 0.284 283 R C 0.233 176.570 176.300 0.062 0.000 1.032 283 R CA 0.973 57.097 56.100 0.040 0.000 1.049 283 R CB -0.201 30.109 30.300 0.017 0.000 0.956 283 R HN 0.821 nan 8.270 nan 0.000 0.422 284 A N 1.348 124.227 122.820 0.098 0.000 2.524 284 A HA 0.871 5.191 4.320 0.000 0.000 0.286 284 A C -1.084 176.581 177.584 0.135 0.000 1.203 284 A CA -0.657 51.432 52.037 0.088 0.000 0.736 284 A CB 1.745 20.773 19.000 0.046 0.000 1.322 284 A HN 1.237 nan 8.150 nan 0.000 0.424 285 L N 0.776 122.026 121.223 0.045 0.000 2.446 285 L HA 0.498 4.838 4.340 0.000 0.000 0.268 285 L C -1.747 175.068 176.870 -0.093 0.000 0.975 285 L CA -0.446 54.355 54.840 -0.065 0.000 0.848 285 L CB 1.625 43.603 42.059 -0.135 0.000 1.225 285 L HN 0.720 nan 8.230 nan 0.000 0.410 286 D N 5.064 125.411 120.400 -0.089 0.000 2.467 286 D HA 0.221 4.861 4.640 0.000 0.000 0.220 286 D C 0.974 177.238 176.300 -0.061 0.000 1.103 286 D CA -0.217 53.749 54.000 -0.057 0.000 0.886 286 D CB 1.109 41.897 40.800 -0.019 0.000 1.025 286 D HN 0.587 nan 8.370 nan 0.000 0.514 287 L N 2.660 123.833 121.223 -0.083 0.000 2.549 287 L HA 0.047 4.387 4.340 0.000 0.000 0.229 287 L C 2.192 179.063 176.870 0.001 0.000 1.158 287 L CA 0.587 55.378 54.840 -0.082 0.000 0.842 287 L CB -0.108 41.834 42.059 -0.195 0.000 0.952 287 L HN 0.453 nan 8.230 nan 0.000 0.452 288 G N 0.184 108.991 108.800 0.012 0.000 2.443 288 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 288 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 288 G C 1.610 176.557 174.900 0.078 0.000 1.131 288 G CA 0.221 45.349 45.100 0.047 0.000 0.775 288 G HN 0.337 nan 8.290 nan 0.000 0.547 289 K N -0.464 119.974 120.400 0.064 0.000 2.404 289 K HA 0.197 4.517 4.320 0.000 0.000 0.194 289 K C 1.573 178.219 176.600 0.077 0.000 1.023 289 K CA -0.550 55.779 56.287 0.070 0.000 1.094 289 K CB -0.002 32.525 32.500 0.044 0.000 0.841 289 K HN 0.264 nan 8.250 nan 0.000 0.523 290 F N 1.703 121.575 119.950 -0.130 0.000 2.120 290 F HA -0.212 4.315 4.527 0.000 0.000 0.300 290 F C 1.385 177.042 175.800 -0.239 0.000 1.095 290 F CA 1.800 59.644 58.000 -0.260 0.000 1.249 290 F CB -0.030 38.718 39.000 -0.419 0.000 0.995 290 F HN 0.172 nan 8.300 nan 0.000 0.480 291 H N -0.913 118.216 119.070 0.099 0.000 2.524 291 H HA 0.186 4.742 4.556 0.000 0.000 0.280 291 H C -0.066 175.311 175.328 0.083 0.000 1.018 291 H CA -0.177 55.909 56.048 0.063 0.000 1.165 291 H CB -0.299 29.539 29.762 0.127 0.000 1.411 291 H HN 0.236 nan 8.280 nan 0.000 0.569 292 E N 1.427 121.715 120.200 0.146 0.000 2.229 292 E HA 0.318 4.668 4.350 0.000 0.000 0.283 292 E C -0.474 176.188 176.600 0.103 0.000 1.030 292 E CA -0.234 56.237 56.400 0.119 0.000 0.836 292 E CB 1.544 31.299 29.700 0.092 0.000 1.068 292 E HN 0.302 nan 8.360 nan 0.000 0.401 293 I N 2.008 122.603 120.570 0.043 0.000 2.545 293 I HA 0.378 4.548 4.170 0.000 0.000 0.292 293 I C -0.378 175.731 176.117 -0.013 0.000 1.040 293 I CA -0.862 60.406 61.300 -0.053 0.000 1.068 293 I CB 1.995 39.883 38.000 -0.187 0.000 1.251 293 I HN 0.467 nan 8.210 nan 0.000 0.424 294 A N 5.998 128.823 122.820 0.010 0.000 2.301 294 A HA 0.690 5.010 4.320 0.000 0.000 0.298 294 A C -0.553 177.070 177.584 0.064 0.000 1.185 294 A CA -0.265 51.819 52.037 0.079 0.000 0.830 294 A CB 0.777 19.860 19.000 0.139 0.000 1.112 294 A HN 0.768 nan 8.150 nan 0.000 0.508 295 Q N 0.330 120.160 119.800 0.050 0.000 2.458 295 Q HA 0.324 4.664 4.340 0.000 0.000 0.282 295 Q C -1.069 174.932 176.000 0.003 0.000 1.106 295 Q CA -0.840 54.941 55.803 -0.037 0.000 0.814 295 Q CB 2.193 30.789 28.738 -0.237 0.000 1.425 295 Q HN 0.875 nan 8.270 nan 0.000 0.437 296 H N 1.876 120.860 119.070 -0.144 0.000 2.519 296 H HA 0.240 4.796 4.556 0.000 0.000 0.316 296 H C -1.196 173.928 175.328 -0.340 0.000 1.065 296 H CA -0.169 55.792 56.048 -0.145 0.000 1.264 296 H CB 0.610 30.297 29.762 -0.125 0.000 1.413 296 H HN 0.603 nan 8.280 nan 0.000 0.465 297 H N 5.012 123.749 119.070 -0.555 0.000 2.488 297 H HA 0.148 4.704 4.556 0.000 0.000 0.322 297 H C -0.134 174.898 175.328 -0.494 0.000 1.078 297 H CA -0.554 55.279 56.048 -0.359 0.000 1.260 297 H CB 1.034 30.667 29.762 -0.214 0.000 1.425 297 H HN 0.726 nan 8.280 nan 0.000 0.471 298 H N 1.190 120.320 119.070 0.099 0.000 2.551 298 H HA 0.094 4.650 4.556 0.000 0.000 0.358 298 H C 0.041 175.511 175.328 0.237 0.000 1.151 298 H CA -0.454 55.735 56.048 0.235 0.000 1.374 298 H CB 0.684 30.618 29.762 0.287 0.000 1.473 298 H HN 0.579 nan 8.280 nan 0.000 0.574 299 H N 0.707 119.935 119.070 0.263 0.000 2.707 299 H HA 0.141 4.697 4.556 0.000 0.000 0.359 299 H C -0.015 175.425 175.328 0.186 0.000 1.113 299 H CA 0.139 56.287 56.048 0.166 0.000 1.422 299 H CB 0.235 30.017 29.762 0.033 0.000 1.443 299 H HN 0.589 nan 8.280 nan 0.000 0.591 300 H N 0.431 119.530 119.070 0.047 0.000 2.760 300 H HA 0.475 5.031 4.556 0.000 0.000 0.301 300 H C 0.289 175.523 175.328 -0.157 0.000 1.498 300 H CA -0.357 55.719 56.048 0.047 0.000 1.525 300 H CB 0.885 30.676 29.762 0.048 0.000 1.771 300 H HN 0.641 nan 8.280 nan 0.000 0.827 301 H N 0.000 119.178 119.070 0.180 0.000 2.539 301 H HA 0.000 4.556 4.556 0.000 0.000 0.296 301 H CA 0.000 56.110 56.048 0.104 0.000 1.023 301 H CB 0.000 29.797 29.762 0.058 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496