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 2zkr_1_m DATA FIRST_RESID 3 DATA SEQUENCE AYKYIQELWR KKQSDVMRFL LRVRCWQYRQ LSALHRAPRP TRPDKARRLG DATA SEQUENCE YKAKQGYVIY RIRVRRGGRK RPVPKGATYG KPVHHGVNQL KFARSLQSVA DATA SEQUENCE EERAGRHCGA LRVLNSYWVG EDSTYKFFEV ILIDPFHKAI RRNPDTQWIT DATA SEQUENCE KPVHKHREMR GLTSAGRKSR GLGKG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.741 177.584 0.261 0.000 1.274 3 A CA 0.000 52.225 52.037 0.314 0.000 0.836 3 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 4 Y N 1.443 121.853 120.300 0.183 0.000 2.224 4 Y HA -0.102 4.448 4.550 0.000 0.000 0.289 4 Y C 2.331 178.294 175.900 0.104 0.000 1.146 4 Y CA 2.071 60.240 58.100 0.115 0.000 1.182 4 Y CB -0.110 38.384 38.460 0.056 0.000 0.983 4 Y HN 0.467 nan 8.280 nan 0.000 0.524 5 K N -0.424 120.104 120.400 0.212 0.000 2.152 5 K HA -0.228 4.092 4.320 0.000 0.000 0.206 5 K C 1.578 178.157 176.600 -0.035 0.000 1.048 5 K CA 1.557 57.859 56.287 0.025 0.000 0.933 5 K CB -0.381 32.047 32.500 -0.121 0.000 0.721 5 K HN 0.308 nan 8.250 nan 0.000 0.447 6 Y N 0.691 121.028 120.300 0.061 0.000 2.181 6 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 6 Y C 2.022 177.961 175.900 0.064 0.000 1.146 6 Y CA 1.369 59.494 58.100 0.042 0.000 1.164 6 Y CB -0.203 38.264 38.460 0.011 0.000 0.982 6 Y HN 0.008 nan 8.280 nan 0.000 0.515 7 I N -0.144 120.576 120.570 0.251 0.000 2.226 7 I HA -0.342 3.828 4.170 0.000 0.000 0.245 7 I C 2.244 178.530 176.117 0.283 0.000 1.100 7 I CA 1.460 62.906 61.300 0.243 0.000 1.374 7 I CB -0.533 37.589 38.000 0.203 0.000 1.057 7 I HN 0.322 nan 8.210 nan 0.000 0.413 8 Q N 0.230 120.146 119.800 0.193 0.000 2.084 8 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 8 Q C 2.253 178.351 176.000 0.165 0.000 0.978 8 Q CA 1.326 57.228 55.803 0.165 0.000 0.844 8 Q CB -0.234 28.558 28.738 0.090 0.000 0.898 8 Q HN 0.402 nan 8.270 nan 0.000 0.426 9 E N 0.889 121.152 120.200 0.104 0.000 2.077 9 E HA -0.179 4.171 4.350 0.000 0.000 0.193 9 E C 1.924 178.572 176.600 0.078 0.000 0.989 9 E CA 0.931 57.371 56.400 0.066 0.000 0.800 9 E CB 0.083 29.792 29.700 0.015 0.000 0.746 9 E HN 0.210 nan 8.360 nan 0.000 0.452 10 L N -0.743 120.530 121.223 0.083 0.000 2.046 10 L HA -0.148 4.192 4.340 0.000 0.000 0.208 10 L C 2.230 179.060 176.870 -0.065 0.000 1.077 10 L CA 1.393 56.224 54.840 -0.015 0.000 0.747 10 L CB -0.937 41.075 42.059 -0.079 0.000 0.896 10 L HN 0.233 nan 8.230 nan 0.000 0.432 11 W N -0.106 121.202 121.300 0.014 0.000 2.525 11 W HA -0.061 4.599 4.660 -0.000 0.000 0.259 11 W C 2.539 179.082 176.519 0.041 0.000 1.253 11 W CA 0.488 57.840 57.345 0.012 0.000 1.262 11 W CB -0.250 29.207 29.460 -0.005 0.000 1.122 11 W HN 0.058 nan 8.180 nan 0.000 0.607 12 R N 0.218 120.840 120.500 0.203 0.000 2.083 12 R HA -0.137 4.203 4.340 0.000 0.000 0.237 12 R C 0.801 177.176 176.300 0.125 0.000 1.137 12 R CA 1.114 57.307 56.100 0.154 0.000 0.951 12 R CB -0.389 29.968 30.300 0.095 0.000 0.851 12 R HN -0.188 nan 8.270 nan 0.000 0.434 13 K N 1.312 121.751 120.400 0.065 0.000 2.530 13 K HA 0.075 4.395 4.320 0.000 0.000 0.230 13 K C 0.306 176.888 176.600 -0.030 0.000 1.002 13 K CA -0.293 56.017 56.287 0.039 0.000 1.014 13 K CB 0.891 33.404 32.500 0.023 0.000 1.286 13 K HN 0.021 nan 8.250 nan 0.000 0.480 14 K N 2.099 122.478 120.400 -0.035 0.000 2.283 14 K HA -0.168 4.152 4.320 0.000 0.000 0.202 14 K C 1.405 177.923 176.600 -0.137 0.000 1.048 14 K CA 1.127 57.297 56.287 -0.195 0.000 0.948 14 K CB 0.117 32.507 32.500 -0.183 0.000 0.742 14 K HN 0.586 nan 8.250 nan 0.000 0.458 15 Q N 1.617 121.393 119.800 -0.039 0.000 2.230 15 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 15 Q C 0.266 176.252 176.000 -0.023 0.000 0.963 15 Q CA 1.115 56.908 55.803 -0.017 0.000 0.866 15 Q CB 0.256 29.006 28.738 0.019 0.000 0.931 15 Q HN 0.523 nan 8.270 nan 0.000 0.452 16 S N -1.087 114.595 115.700 -0.031 0.000 2.759 16 S HA 0.469 4.939 4.470 0.000 0.000 0.310 16 S C -0.358 174.224 174.600 -0.031 0.000 1.123 16 S CA -0.463 57.727 58.200 -0.018 0.000 0.959 16 S CB 1.962 65.159 63.200 -0.005 0.000 1.172 16 S HN 0.386 nan 8.310 nan 0.000 0.539 17 D N -1.191 119.202 120.400 -0.013 0.000 3.856 17 D HA -0.226 4.414 4.640 0.000 0.000 0.276 17 D C 1.101 177.398 176.300 -0.006 0.000 2.073 17 D CA 2.041 56.032 54.000 -0.015 0.000 1.163 17 D CB -0.989 39.795 40.800 -0.027 0.000 0.937 17 D HN 1.301 nan 8.370 nan 0.000 1.140 18 V N -1.431 118.476 119.914 -0.011 0.000 2.490 18 V HA -0.214 3.906 4.120 0.000 0.000 0.250 18 V C 2.512 178.621 176.094 0.024 0.000 1.061 18 V CA 2.777 65.088 62.300 0.018 0.000 1.064 18 V CB -0.737 31.081 31.823 -0.007 0.000 0.670 18 V HN 0.513 nan 8.190 nan 0.000 0.461 19 M N 0.685 120.236 119.600 -0.081 0.000 2.149 19 M HA -0.053 4.427 4.480 0.000 0.000 0.261 19 M C 2.316 178.517 176.300 -0.165 0.000 1.064 19 M CA 2.359 57.540 55.300 -0.198 0.000 1.102 19 M CB -0.941 31.414 32.600 -0.408 0.000 1.369 19 M HN 0.363 nan 8.290 nan 0.000 0.408 20 R N 0.194 120.638 120.500 -0.095 0.000 2.091 20 R HA -0.143 4.197 4.340 0.000 0.000 0.238 20 R C 1.960 178.245 176.300 -0.024 0.000 1.136 20 R CA 1.575 57.633 56.100 -0.070 0.000 0.959 20 R CB -0.938 29.351 30.300 -0.018 0.000 0.856 20 R HN 0.410 nan 8.270 nan 0.000 0.437 21 F N 0.298 120.206 119.950 -0.069 0.000 2.134 21 F HA -0.081 4.446 4.527 0.000 0.000 0.299 21 F C 1.609 177.390 175.800 -0.032 0.000 1.097 21 F CA 1.500 59.479 58.000 -0.035 0.000 1.264 21 F CB -0.194 38.789 39.000 -0.029 0.000 1.001 21 F HN 0.013 nan 8.300 nan 0.000 0.479 22 L N -0.163 121.050 121.223 -0.016 0.000 2.046 22 L HA -0.245 4.095 4.340 0.000 0.000 0.208 22 L C 2.496 179.257 176.870 -0.181 0.000 1.077 22 L CA 1.216 56.002 54.840 -0.089 0.000 0.747 22 L CB -0.875 41.175 42.059 -0.013 0.000 0.896 22 L HN 0.236 nan 8.230 nan 0.000 0.432 23 L N -0.540 120.575 121.223 -0.180 0.000 2.046 23 L HA -0.220 4.120 4.340 0.000 0.000 0.208 23 L C 2.841 179.603 176.870 -0.180 0.000 1.077 23 L CA 1.220 55.962 54.840 -0.163 0.000 0.747 23 L CB -0.564 41.380 42.059 -0.191 0.000 0.896 23 L HN 0.272 nan 8.230 nan 0.000 0.432 24 R N -0.097 120.263 120.500 -0.233 0.000 2.081 24 R HA -0.172 4.168 4.340 0.000 0.000 0.235 24 R C 2.327 178.524 176.300 -0.172 0.000 1.131 24 R CA 1.655 57.622 56.100 -0.221 0.000 0.960 24 R CB -0.274 29.909 30.300 -0.195 0.000 0.856 24 R HN 0.215 nan 8.270 nan 0.000 0.436 25 V N 0.854 120.585 119.914 -0.304 0.000 2.379 25 V HA -0.173 3.947 4.120 0.000 0.000 0.245 25 V C 2.216 178.288 176.094 -0.036 0.000 1.044 25 V CA 1.633 63.849 62.300 -0.139 0.000 1.036 25 V CB -0.290 31.344 31.823 -0.314 0.000 0.664 25 V HN 0.380 nan 8.190 nan 0.000 0.453 26 R N -0.953 119.490 120.500 -0.095 0.000 2.081 26 R HA -0.160 4.180 4.340 0.000 0.000 0.235 26 R C 2.302 178.536 176.300 -0.111 0.000 1.131 26 R CA 1.734 57.773 56.100 -0.102 0.000 0.960 26 R CB -0.859 29.559 30.300 0.196 0.000 0.856 26 R HN 0.534 nan 8.270 nan 0.000 0.436 27 C N -0.792 118.503 119.300 -0.008 0.000 2.411 27 C HA -0.115 4.345 4.460 0.000 0.000 0.279 27 C C 2.205 177.111 174.990 -0.140 0.000 1.288 27 C CA 0.255 59.250 59.018 -0.039 0.000 1.764 27 C CB -1.126 26.488 27.740 -0.210 0.000 1.974 27 C HN 0.595 nan 8.230 nan 0.000 0.498 28 W N 0.570 121.805 121.300 -0.108 0.000 2.338 28 W HA -0.200 4.460 4.660 0.000 0.000 0.304 28 W C 2.753 179.170 176.519 -0.170 0.000 1.212 28 W CA 1.567 58.846 57.345 -0.110 0.000 1.264 28 W CB -0.652 28.739 29.460 -0.115 0.000 1.142 28 W HN 0.379 nan 8.180 nan 0.000 0.512 29 Q N -0.794 118.957 119.800 -0.081 0.000 2.079 29 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 29 Q C 1.961 177.756 176.000 -0.341 0.000 0.974 29 Q CA 1.661 57.305 55.803 -0.264 0.000 0.840 29 Q CB -0.545 27.917 28.738 -0.460 0.000 0.898 29 Q HN 0.347 nan 8.270 nan 0.000 0.430 30 Y N 0.407 120.579 120.300 -0.214 0.000 2.181 30 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 30 Y C 2.369 178.122 175.900 -0.245 0.000 1.146 30 Y CA 1.333 59.224 58.100 -0.349 0.000 1.164 30 Y CB -0.202 37.828 38.460 -0.718 0.000 0.982 30 Y HN 0.081 nan 8.280 nan 0.000 0.515 31 R N -0.122 120.367 120.500 -0.019 0.000 2.127 31 R HA -0.181 4.159 4.340 0.000 0.000 0.238 31 R C 2.091 178.393 176.300 0.004 0.000 1.134 31 R CA 1.295 57.405 56.100 0.018 0.000 0.975 31 R CB -0.248 30.079 30.300 0.045 0.000 0.865 31 R HN 0.399 nan 8.270 nan 0.000 0.447 32 Q N 0.590 120.386 119.800 -0.007 0.000 2.167 32 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 32 Q C 1.034 177.015 176.000 -0.031 0.000 0.970 32 Q CA 0.569 56.364 55.803 -0.013 0.000 0.855 32 Q CB -0.365 28.353 28.738 -0.033 0.000 0.911 32 Q HN 0.172 nan 8.270 nan 0.000 0.438 33 L N 0.481 121.670 121.223 -0.057 0.000 2.476 33 L HA 0.051 4.391 4.340 0.000 0.000 0.264 33 L C 0.609 177.486 176.870 0.011 0.000 1.224 33 L CA 0.341 55.146 54.840 -0.059 0.000 0.821 33 L CB 0.629 42.634 42.059 -0.090 0.000 1.101 33 L HN -0.074 nan 8.230 nan 0.000 0.488 34 S N 0.996 116.728 115.700 0.054 0.000 2.652 34 S HA 0.506 4.976 4.470 0.000 0.000 0.267 34 S C 1.228 175.902 174.600 0.123 0.000 1.201 34 S CA -0.004 58.251 58.200 0.092 0.000 0.996 34 S CB 0.948 64.223 63.200 0.125 0.000 1.054 34 S HN 0.893 nan 8.310 nan 0.000 0.561 35 A N 0.624 123.520 122.820 0.125 0.000 1.902 35 A HA 0.149 4.469 4.320 0.000 0.000 0.217 35 A C 0.780 178.488 177.584 0.207 0.000 1.181 35 A CA 0.980 53.107 52.037 0.149 0.000 0.623 35 A CB -0.386 18.691 19.000 0.129 0.000 0.818 35 A HN 0.584 nan 8.150 nan 0.000 0.443 36 L N 0.332 121.658 121.223 0.172 0.000 2.342 36 L HA 0.425 4.765 4.340 0.000 0.000 0.276 36 L C -1.537 175.410 176.870 0.128 0.000 0.997 36 L CA -0.188 54.746 54.840 0.157 0.000 0.838 36 L CB 1.086 43.058 42.059 -0.145 0.000 1.224 36 L HN 0.451 nan 8.230 nan 0.000 0.416 37 H N 5.550 124.725 119.070 0.175 0.000 2.689 37 H HA 0.389 4.945 4.556 0.000 0.000 0.346 37 H C -0.651 174.748 175.328 0.118 0.000 1.037 37 H CA -0.669 55.425 56.048 0.077 0.000 1.234 37 H CB 1.853 31.660 29.762 0.076 0.000 1.572 37 H HN 0.760 nan 8.280 nan 0.000 0.524 38 R N 3.202 123.491 120.500 -0.351 0.000 2.490 38 R HA 0.627 4.967 4.340 0.000 0.000 0.280 38 R C -1.082 175.173 176.300 -0.076 0.000 1.077 38 R CA -0.630 55.397 56.100 -0.123 0.000 1.065 38 R CB 0.878 31.100 30.300 -0.129 0.000 1.003 38 R HN 0.391 nan 8.270 nan 0.000 0.470 39 A N 3.649 126.513 122.820 0.072 0.000 2.386 39 A HA 0.509 4.829 4.320 0.000 0.000 0.311 39 A C -2.134 175.505 177.584 0.091 0.000 1.068 39 A CA -2.009 50.099 52.037 0.119 0.000 0.743 39 A CB 1.900 20.977 19.000 0.129 0.000 1.258 39 A HN 0.651 nan 8.150 nan 0.000 0.429 40 P HA -0.010 nan 4.420 nan 0.000 0.219 40 P C 0.340 177.699 177.300 0.097 0.000 1.150 40 P CA 1.123 64.276 63.100 0.088 0.000 0.814 40 P CB 0.262 32.008 31.700 0.076 0.000 0.787 41 R N -1.424 119.119 120.500 0.072 0.000 2.725 41 R HA 0.513 4.853 4.340 0.000 0.000 0.277 41 R C -2.914 173.379 176.300 -0.012 0.000 0.987 41 R CA -2.677 53.446 56.100 0.039 0.000 0.901 41 R CB 0.624 30.947 30.300 0.039 0.000 1.207 41 R HN -0.250 nan 8.270 nan 0.000 0.463 42 P HA 0.109 nan 4.420 nan 0.000 0.275 42 P C 0.149 177.420 177.300 -0.049 0.000 1.227 42 P CA -0.162 62.871 63.100 -0.111 0.000 0.781 42 P CB 1.072 32.584 31.700 -0.313 0.000 0.906 43 T N 0.771 115.336 114.554 0.018 0.000 2.777 43 T HA -0.085 4.265 4.350 0.000 0.000 0.266 43 T C 0.695 175.402 174.700 0.010 0.000 1.040 43 T CA 0.967 63.102 62.100 0.058 0.000 1.141 43 T CB -0.218 68.714 68.868 0.106 0.000 0.868 43 T HN 0.300 nan 8.240 nan 0.000 0.444 44 R N 1.876 122.232 120.500 -0.240 0.000 2.332 44 R HA 0.298 4.638 4.340 0.000 0.000 0.306 44 R C -2.283 173.794 176.300 -0.371 0.000 1.117 44 R CA -1.978 53.871 56.100 -0.418 0.000 1.108 44 R CB 1.360 31.058 30.300 -1.004 0.000 1.126 44 R HN 0.234 nan 8.270 nan 0.000 0.548 45 P HA -0.199 nan 4.420 nan 0.000 0.218 45 P C 0.812 178.111 177.300 -0.002 0.000 1.149 45 P CA 1.214 64.251 63.100 -0.105 0.000 0.817 45 P CB 0.235 31.925 31.700 -0.016 0.000 0.785 46 D N 0.105 120.532 120.400 0.044 0.000 2.117 46 D HA -0.202 4.438 4.640 0.000 0.000 0.198 46 D C 1.824 178.079 176.300 -0.074 0.000 0.982 46 D CA 1.348 55.418 54.000 0.117 0.000 0.828 46 D CB -0.541 40.340 40.800 0.135 0.000 0.967 46 D HN 0.047 nan 8.370 nan 0.000 0.464 47 K N 1.517 121.758 120.400 -0.266 0.000 2.057 47 K HA -0.006 4.314 4.320 0.000 0.000 0.207 47 K C 2.184 178.614 176.600 -0.284 0.000 1.049 47 K CA 1.830 57.897 56.287 -0.367 0.000 0.931 47 K CB -0.736 31.300 32.500 -0.773 0.000 0.714 47 K HN 0.131 nan 8.250 nan 0.000 0.440 48 A N 0.701 123.322 122.820 -0.332 0.000 1.902 48 A HA -0.146 4.174 4.320 0.000 0.000 0.217 48 A C 2.283 179.931 177.584 0.107 0.000 1.181 48 A CA 1.764 53.753 52.037 -0.080 0.000 0.623 48 A CB -0.594 18.258 19.000 -0.246 0.000 0.818 48 A HN 0.386 nan 8.150 nan 0.000 0.443 49 R N -0.537 120.016 120.500 0.088 0.000 2.096 49 R HA -0.090 4.250 4.340 0.000 0.000 0.235 49 R C 2.422 178.744 176.300 0.036 0.000 1.127 49 R CA 1.374 57.547 56.100 0.121 0.000 0.968 49 R CB -0.198 30.132 30.300 0.050 0.000 0.861 49 R HN 0.520 nan 8.270 nan 0.000 0.440 50 R N 0.122 120.616 120.500 -0.011 0.000 2.096 50 R HA -0.095 4.245 4.340 0.000 0.000 0.235 50 R C 2.276 178.594 176.300 0.029 0.000 1.127 50 R CA 1.188 57.278 56.100 -0.017 0.000 0.968 50 R CB -0.290 29.990 30.300 -0.034 0.000 0.861 50 R HN 0.285 nan 8.270 nan 0.000 0.440 51 L N -0.899 120.364 121.223 0.066 0.000 2.275 51 L HA -0.019 4.321 4.340 0.000 0.000 0.215 51 L C 1.445 178.403 176.870 0.147 0.000 1.119 51 L CA 1.216 56.127 54.840 0.117 0.000 0.790 51 L CB -0.089 42.074 42.059 0.173 0.000 0.919 51 L HN 0.573 nan 8.230 nan 0.000 0.443 52 G N -2.015 106.872 108.800 0.144 0.000 2.273 52 G HA2 -0.270 3.690 3.960 0.000 0.000 0.162 52 G HA3 -0.270 3.690 3.960 0.000 0.000 0.162 52 G C 0.031 175.007 174.900 0.128 0.000 1.006 52 G CA -0.442 44.745 45.100 0.145 0.000 0.704 52 G HN 0.164 nan 8.290 nan 0.000 0.487 53 Y N 2.461 122.790 120.300 0.048 0.000 2.610 53 Y HA 0.512 5.062 4.550 0.000 0.000 0.332 53 Y C 0.337 176.175 175.900 -0.104 0.000 1.201 53 Y CA 0.590 58.699 58.100 0.015 0.000 1.465 53 Y CB 0.494 38.989 38.460 0.057 0.000 1.283 53 Y HN 0.135 nan 8.280 nan 0.000 0.563 54 K N 4.419 124.124 120.400 -1.159 0.000 2.464 54 K HA 0.660 4.980 4.320 0.000 0.000 0.253 54 K C -1.320 174.590 176.600 -1.150 0.000 0.933 54 K CA -1.012 54.694 56.287 -0.968 0.000 0.801 54 K CB 1.929 33.958 32.500 -0.785 0.000 1.271 54 K HN 0.687 nan 8.250 nan 0.000 0.430 55 A N 3.228 125.701 122.820 -0.578 0.000 2.544 55 A HA 0.241 4.561 4.320 0.000 0.000 0.301 55 A C -0.290 177.150 177.584 -0.240 0.000 1.368 55 A CA 0.487 52.344 52.037 -0.300 0.000 1.045 55 A CB -0.352 18.627 19.000 -0.035 0.000 1.129 55 A HN 0.698 nan 8.150 nan 0.000 0.540 56 K N 1.668 121.934 120.400 -0.223 0.000 2.578 56 K HA 0.314 4.634 4.320 0.000 0.000 0.287 56 K C -0.866 175.849 176.600 0.191 0.000 1.010 56 K CA -0.675 55.587 56.287 -0.042 0.000 0.889 56 K CB 1.093 33.517 32.500 -0.128 0.000 1.514 56 K HN 0.693 nan 8.250 nan 0.000 0.424 57 Q N 0.116 120.010 119.800 0.157 0.000 2.352 57 Q HA 0.285 4.625 4.340 0.000 0.000 0.260 57 Q C 0.494 176.477 176.000 -0.028 0.000 0.976 57 Q CA 1.212 57.029 55.803 0.023 0.000 0.881 57 Q CB 0.972 29.666 28.738 -0.072 0.000 1.235 57 Q HN 0.921 nan 8.270 nan 0.000 0.419 58 G N 1.478 110.138 108.800 -0.234 0.000 2.175 58 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 58 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 58 G C -0.725 173.880 174.900 -0.492 0.000 0.982 58 G CA -0.354 44.521 45.100 -0.376 0.000 0.641 58 G HN 0.541 nan 8.290 nan 0.000 0.527 59 Y N -0.655 119.596 120.300 -0.082 0.000 2.335 59 Y HA 0.679 5.229 4.550 0.000 0.000 0.338 59 Y C 0.309 176.227 175.900 0.030 0.000 0.977 59 Y CA -0.846 57.228 58.100 -0.044 0.000 1.114 59 Y CB 2.186 40.570 38.460 -0.127 0.000 1.182 59 Y HN 0.228 nan 8.280 nan 0.000 0.463 60 V N 5.993 126.013 119.914 0.176 0.000 2.914 60 V HA 0.737 4.857 4.120 0.000 0.000 0.314 60 V C -0.954 175.281 176.094 0.235 0.000 1.084 60 V CA -1.006 61.398 62.300 0.172 0.000 0.963 60 V CB 2.008 33.886 31.823 0.092 0.000 1.025 60 V HN 0.670 nan 8.190 nan 0.000 0.432 61 I N 4.316 125.019 120.570 0.222 0.000 2.647 61 I HA 0.847 5.017 4.170 0.000 0.000 0.295 61 I C -1.395 174.839 176.117 0.195 0.000 1.078 61 I CA -0.750 60.671 61.300 0.202 0.000 1.048 61 I CB 2.092 40.173 38.000 0.136 0.000 1.239 61 I HN 0.801 nan 8.210 nan 0.000 0.421 62 Y N 3.080 123.380 120.300 -0.001 0.000 2.571 62 Y HA 0.654 5.204 4.550 -0.000 0.000 0.341 62 Y C -1.581 174.306 175.900 -0.022 0.000 1.076 62 Y CA -1.439 56.649 58.100 -0.020 0.000 1.029 62 Y CB 1.372 39.795 38.460 -0.063 0.000 1.308 62 Y HN 0.861 nan 8.280 nan 0.000 0.461 63 R N 4.299 124.457 120.500 -0.570 0.000 2.393 63 R HA 0.639 4.979 4.340 0.000 0.000 0.310 63 R C -1.676 174.451 176.300 -0.288 0.000 0.968 63 R CA -0.752 55.017 56.100 -0.552 0.000 0.867 63 R CB 1.219 31.372 30.300 -0.244 0.000 1.124 63 R HN 0.887 nan 8.270 nan 0.000 0.450 64 I N 5.149 125.618 120.570 -0.168 0.000 2.509 64 I HA 0.377 4.547 4.170 0.000 0.000 0.293 64 I C -0.754 175.548 176.117 0.309 0.000 1.020 64 I CA -1.147 60.322 61.300 0.283 0.000 1.088 64 I CB 1.726 40.007 38.000 0.468 0.000 1.267 64 I HN 0.782 nan 8.210 nan 0.000 0.430 65 R N 6.982 127.660 120.500 0.295 0.000 2.393 65 R HA 0.774 5.114 4.340 0.000 0.000 0.310 65 R C -1.398 174.982 176.300 0.134 0.000 0.968 65 R CA -0.680 55.512 56.100 0.152 0.000 0.867 65 R CB 1.579 31.994 30.300 0.191 0.000 1.124 65 R HN 0.352 nan 8.270 nan 0.000 0.450 66 V N -0.181 119.806 119.914 0.121 0.000 2.841 66 V HA 0.582 4.702 4.120 0.000 0.000 0.310 66 V C -0.354 175.850 176.094 0.184 0.000 1.090 66 V CA -1.460 60.946 62.300 0.176 0.000 0.930 66 V CB 1.815 33.705 31.823 0.111 0.000 1.014 66 V HN 0.953 nan 8.190 nan 0.000 0.425 67 R N 3.171 123.725 120.500 0.090 0.000 2.594 67 R HA 0.458 4.798 4.340 0.000 0.000 0.272 67 R C -0.033 176.193 176.300 -0.123 0.000 1.074 67 R CA -0.327 55.637 56.100 -0.226 0.000 1.105 67 R CB 0.222 30.389 30.300 -0.221 0.000 1.008 67 R HN 1.057 nan 8.270 nan 0.000 0.472 68 R N 0.117 120.511 120.500 -0.178 0.000 2.596 68 R HA 0.766 5.106 4.340 0.000 0.000 0.267 68 R C -0.133 176.142 176.300 -0.042 0.000 1.026 68 R CA -0.326 55.735 56.100 -0.065 0.000 1.087 68 R CB 0.918 31.192 30.300 -0.044 0.000 1.132 68 R HN 0.900 nan 8.270 nan 0.000 0.531 69 G N -0.598 108.200 108.800 -0.004 0.000 2.343 69 G HA2 0.238 4.198 3.960 0.000 0.000 0.465 69 G HA3 0.238 4.198 3.960 0.000 0.000 0.465 69 G C -0.528 174.391 174.900 0.032 0.000 1.282 69 G CA -0.659 44.447 45.100 0.010 0.000 0.996 69 G HN 0.836 nan 8.290 nan 0.000 0.521 70 G N -0.776 108.037 108.800 0.021 0.000 2.535 70 G HA2 0.649 4.609 3.960 0.000 0.000 0.282 70 G HA3 0.649 4.609 3.960 0.000 0.000 0.282 70 G C 0.590 175.493 174.900 0.005 0.000 1.350 70 G CA -0.020 45.075 45.100 -0.008 0.000 1.039 70 G HN 1.193 nan 8.290 nan 0.000 0.509 71 R N -0.306 120.082 120.500 -0.185 0.000 2.442 71 R HA 0.286 4.626 4.340 0.000 0.000 0.291 71 R C -0.963 175.305 176.300 -0.054 0.000 1.069 71 R CA 0.018 55.896 56.100 -0.371 0.000 1.022 71 R CB 0.519 29.893 30.300 -1.544 0.000 0.976 71 R HN 0.238 nan 8.270 nan 0.000 0.443 72 K N 4.398 124.907 120.400 0.182 0.000 2.473 72 K HA 0.233 4.553 4.320 0.000 0.000 0.246 72 K C -0.716 175.995 176.600 0.186 0.000 1.011 72 K CA -0.577 55.834 56.287 0.207 0.000 0.984 72 K CB 1.183 33.780 32.500 0.162 0.000 1.250 72 K HN 0.700 nan 8.250 nan 0.000 0.454 73 R N 1.509 122.099 120.500 0.151 0.000 2.533 73 R HA 0.447 4.787 4.340 0.000 0.000 0.288 73 R C -3.109 173.263 176.300 0.120 0.000 1.039 73 R CA -2.003 54.180 56.100 0.139 0.000 0.909 73 R CB 1.442 31.837 30.300 0.157 0.000 1.195 73 R HN 0.162 nan 8.270 nan 0.000 0.438 74 P HA 0.078 nan 4.420 nan 0.000 0.272 74 P C -0.584 176.769 177.300 0.088 0.000 1.230 74 P CA -0.458 62.736 63.100 0.157 0.000 0.788 74 P CB 1.126 32.903 31.700 0.128 0.000 0.949 75 V N 3.904 123.881 119.914 0.105 0.000 2.376 75 V HA 0.172 4.292 4.120 0.000 0.000 0.287 75 V C -0.799 175.341 176.094 0.075 0.000 1.015 75 V CA -1.249 61.056 62.300 0.009 0.000 0.834 75 V CB 1.083 32.809 31.823 -0.162 0.000 1.001 75 V HN 0.581 nan 8.190 nan 0.000 0.428 76 P HA -0.110 nan 4.420 nan 0.000 0.215 76 P C 0.545 177.879 177.300 0.057 0.000 1.157 76 P CA 1.511 64.643 63.100 0.054 0.000 0.874 76 P CB 0.719 32.441 31.700 0.036 0.000 0.790 77 K N -2.426 118.000 120.400 0.044 0.000 3.149 77 K HA 0.473 4.793 4.320 0.000 0.000 0.270 77 K C 1.139 177.758 176.600 0.032 0.000 1.757 77 K CA 0.856 57.171 56.287 0.046 0.000 1.163 77 K CB 0.174 32.693 32.500 0.030 0.000 2.516 77 K HN 0.271 nan 8.250 nan 0.000 0.565 78 G N 0.640 109.445 108.800 0.009 0.000 2.253 78 G HA2 0.294 4.254 3.960 0.000 0.000 0.190 78 G HA3 0.294 4.254 3.960 0.000 0.000 0.190 78 G C -0.996 173.894 174.900 -0.016 0.000 1.274 78 G CA 0.480 45.571 45.100 -0.015 0.000 1.275 78 G HN 0.766 nan 8.290 nan 0.000 0.518 79 A N -1.994 120.811 122.820 -0.025 0.000 3.613 79 A HA 0.917 5.237 4.320 0.000 0.000 0.276 79 A C 0.543 178.094 177.584 -0.056 0.000 1.115 79 A CA 1.139 53.152 52.037 -0.040 0.000 0.652 79 A CB 0.354 19.323 19.000 -0.052 0.000 1.498 79 A HN 2.127 nan 8.150 nan 0.000 0.710 80 T N 0.403 114.890 114.554 -0.112 0.000 2.906 80 T HA 0.390 4.740 4.350 0.000 0.000 0.320 80 T C -0.217 174.372 174.700 -0.185 0.000 1.088 80 T CA 0.332 62.292 62.100 -0.232 0.000 1.120 80 T CB -0.427 68.255 68.868 -0.309 0.000 1.000 80 T HN 0.785 nan 8.240 nan 0.000 0.550 81 Y N 1.808 122.120 120.300 0.020 0.000 2.544 81 Y HA 0.469 5.019 4.550 -0.000 0.000 0.330 81 Y C 1.340 177.257 175.900 0.027 0.000 1.136 81 Y CA -0.660 57.466 58.100 0.043 0.000 1.417 81 Y CB -0.140 38.357 38.460 0.062 0.000 1.229 81 Y HN 0.848 nan 8.280 nan 0.000 0.532 82 G N 2.543 111.457 108.800 0.189 0.000 2.376 82 G HA2 -0.296 3.664 3.960 0.000 0.000 0.208 82 G HA3 -0.296 3.664 3.960 0.000 0.000 0.208 82 G C 1.221 176.130 174.900 0.016 0.000 1.032 82 G CA 0.138 45.309 45.100 0.119 0.000 0.641 82 G HN 0.563 nan 8.290 nan 0.000 0.503 83 K N 0.831 121.216 120.400 -0.025 0.000 2.057 83 K HA 0.063 4.383 4.320 0.000 0.000 0.206 83 K C -1.522 175.039 176.600 -0.065 0.000 1.050 83 K CA 1.156 57.414 56.287 -0.048 0.000 0.935 83 K CB -0.569 31.895 32.500 -0.059 0.000 0.715 83 K HN 0.356 nan 8.250 nan 0.000 0.439 84 P HA 0.063 nan 4.420 nan 0.000 0.278 84 P C -1.105 176.074 177.300 -0.200 0.000 1.238 84 P CA -0.100 62.913 63.100 -0.145 0.000 0.794 84 P CB 1.430 33.029 31.700 -0.169 0.000 0.955 85 V N 3.652 123.446 119.914 -0.200 0.000 2.715 85 V HA 0.392 4.512 4.120 0.000 0.000 0.310 85 V C -0.215 175.756 176.094 -0.205 0.000 1.054 85 V CA -0.414 61.789 62.300 -0.162 0.000 0.928 85 V CB 1.183 32.946 31.823 -0.099 0.000 1.007 85 V HN 0.571 nan 8.190 nan 0.000 0.437 86 H N 2.882 121.953 119.070 0.002 0.000 3.424 86 H HA 0.427 4.983 4.556 -0.000 0.000 0.249 86 H C -1.086 174.274 175.328 0.054 0.000 1.664 86 H CA -0.403 55.666 56.048 0.034 0.000 1.629 86 H CB 1.065 30.847 29.762 0.034 0.000 1.444 86 H HN 0.807 nan 8.280 nan 0.000 0.927 87 H N -1.224 117.955 119.070 0.182 0.000 2.467 87 H HA 0.325 4.881 4.556 0.000 0.000 0.331 87 H C 0.760 176.120 175.328 0.053 0.000 1.120 87 H CA 0.401 56.498 56.048 0.083 0.000 1.270 87 H CB 0.599 30.401 29.762 0.067 0.000 1.466 87 H HN 0.939 nan 8.280 nan 0.000 0.504 88 G N 2.694 111.062 108.800 -0.721 0.000 2.160 88 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 88 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 88 G C -0.287 174.471 174.900 -0.237 0.000 1.008 88 G CA 0.647 45.388 45.100 -0.598 0.000 0.724 88 G HN 0.606 nan 8.290 nan 0.000 0.514 89 V N -0.993 118.851 119.914 -0.117 0.000 3.998 89 V HA 0.527 4.647 4.120 0.000 0.000 0.297 89 V C 1.258 177.332 176.094 -0.034 0.000 1.378 89 V CA -0.553 61.723 62.300 -0.039 0.000 0.949 89 V CB 0.185 32.047 31.823 0.065 0.000 1.258 89 V HN 0.234 nan 8.190 nan 0.000 0.471 90 N N 0.362 119.057 118.700 -0.009 0.000 2.174 90 N HA -0.042 4.698 4.740 0.000 0.000 0.215 90 N C 0.917 176.402 175.510 -0.041 0.000 1.322 90 N CA 0.504 53.541 53.050 -0.021 0.000 0.880 90 N CB -0.012 38.467 38.487 -0.012 0.000 1.090 90 N HN 0.589 nan 8.380 nan 0.000 0.436 91 Q N -0.684 119.091 119.800 -0.041 0.000 2.291 91 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 91 Q C 0.022 175.981 176.000 -0.068 0.000 0.976 91 Q CA 0.283 56.059 55.803 -0.046 0.000 0.875 91 Q CB -0.081 28.636 28.738 -0.036 0.000 0.927 91 Q HN 0.405 nan 8.270 nan 0.000 0.450 92 L N 2.087 123.261 121.223 -0.082 0.000 2.667 92 L HA -0.096 4.244 4.340 0.000 0.000 0.278 92 L C -0.458 176.298 176.870 -0.189 0.000 1.217 92 L CA 1.269 56.036 54.840 -0.121 0.000 0.935 92 L CB 0.153 42.133 42.059 -0.131 0.000 1.193 92 L HN -0.088 nan 8.230 nan 0.000 0.493 93 K N 4.076 124.362 120.400 -0.190 0.000 2.395 93 K HA 0.500 4.820 4.320 0.000 0.000 0.245 93 K C -0.862 175.578 176.600 -0.267 0.000 1.017 93 K CA -0.843 55.307 56.287 -0.228 0.000 0.852 93 K CB 1.276 33.728 32.500 -0.080 0.000 1.311 93 K HN 0.216 nan 8.250 nan 0.000 0.452 94 F N 0.678 120.623 119.950 -0.009 0.000 2.410 94 F HA 0.135 4.662 4.527 0.000 0.000 0.334 94 F C 1.520 177.310 175.800 -0.017 0.000 1.134 94 F CA 0.061 58.054 58.000 -0.012 0.000 1.227 94 F CB 0.694 39.686 39.000 -0.013 0.000 1.194 94 F HN 0.718 nan 8.300 nan 0.000 0.571 95 A N 2.599 125.539 122.820 0.201 0.000 1.930 95 A HA -0.056 4.264 4.320 0.000 0.000 0.217 95 A C 1.272 178.903 177.584 0.079 0.000 1.175 95 A CA 0.847 52.942 52.037 0.098 0.000 0.627 95 A CB -0.378 18.665 19.000 0.072 0.000 0.815 95 A HN 0.685 nan 8.150 nan 0.000 0.443 96 R N 0.351 120.904 120.500 0.089 0.000 2.390 96 R HA 0.366 4.706 4.340 0.000 0.000 0.291 96 R C 0.189 176.502 176.300 0.022 0.000 1.070 96 R CA -0.019 56.097 56.100 0.027 0.000 1.014 96 R CB 0.887 31.175 30.300 -0.020 0.000 1.007 96 R HN 0.340 nan 8.270 nan 0.000 0.466 97 S N 1.592 117.280 115.700 -0.020 0.000 2.614 97 S HA 0.139 4.609 4.470 0.000 0.000 0.265 97 S C 1.624 176.166 174.600 -0.096 0.000 1.303 97 S CA -0.655 57.519 58.200 -0.044 0.000 1.000 97 S CB 0.615 63.776 63.200 -0.065 0.000 0.935 97 S HN 0.577 nan 8.310 nan 0.000 0.551 98 L N 2.062 123.217 121.223 -0.114 0.000 2.083 98 L HA -0.126 4.214 4.340 0.000 0.000 0.209 98 L C 2.812 179.434 176.870 -0.412 0.000 1.083 98 L CA 1.493 56.235 54.840 -0.163 0.000 0.752 98 L CB -0.508 41.516 42.059 -0.058 0.000 0.899 98 L HN 0.810 nan 8.230 nan 0.000 0.433 99 Q N 0.153 119.562 119.800 -0.650 0.000 2.124 99 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 99 Q C 2.346 178.076 176.000 -0.450 0.000 0.977 99 Q CA 2.142 57.336 55.803 -1.016 0.000 0.850 99 Q CB 0.028 28.324 28.738 -0.737 0.000 0.901 99 Q HN 0.585 nan 8.270 nan 0.000 0.429 100 S N -0.954 114.597 115.700 -0.247 0.000 2.383 100 S HA -0.097 4.373 4.470 0.000 0.000 0.227 100 S C 1.931 176.466 174.600 -0.110 0.000 1.026 100 S CA 1.175 59.297 58.200 -0.130 0.000 0.981 100 S CB -0.551 62.601 63.200 -0.079 0.000 0.818 100 S HN 0.258 nan 8.310 nan 0.000 0.472 101 V N 2.626 122.461 119.914 -0.131 0.000 2.407 101 V HA -0.098 4.022 4.120 0.000 0.000 0.248 101 V C 3.174 179.234 176.094 -0.056 0.000 1.055 101 V CA 1.592 63.836 62.300 -0.093 0.000 1.049 101 V CB -1.583 30.184 31.823 -0.094 0.000 0.662 101 V HN 0.675 nan 8.190 nan 0.000 0.455 102 A N -0.212 122.553 122.820 -0.092 0.000 1.902 102 A HA -0.250 4.070 4.320 0.000 0.000 0.217 102 A C 2.189 179.829 177.584 0.095 0.000 1.181 102 A CA 1.927 53.971 52.037 0.012 0.000 0.623 102 A CB -0.461 18.496 19.000 -0.072 0.000 0.818 102 A HN 0.626 nan 8.150 nan 0.000 0.443 103 E N -0.133 120.082 120.200 0.026 0.000 2.077 103 E HA -0.227 4.123 4.350 0.000 0.000 0.193 103 E C 2.088 178.720 176.600 0.054 0.000 0.989 103 E CA 1.344 57.789 56.400 0.076 0.000 0.800 103 E CB -0.222 29.502 29.700 0.040 0.000 0.746 103 E HN 0.946 nan 8.360 nan 0.000 0.452 104 E N 1.206 121.418 120.200 0.020 0.000 2.072 104 E HA -0.180 4.170 4.350 0.000 0.000 0.191 104 E C 2.072 178.677 176.600 0.009 0.000 0.985 104 E CA 0.662 57.070 56.400 0.013 0.000 0.801 104 E CB -0.227 29.469 29.700 -0.007 0.000 0.750 104 E HN 0.112 nan 8.360 nan 0.000 0.452 105 R N 0.842 121.353 120.500 0.017 0.000 2.081 105 R HA -0.068 4.272 4.340 0.000 0.000 0.235 105 R C 2.568 178.847 176.300 -0.035 0.000 1.131 105 R CA 1.346 57.457 56.100 0.019 0.000 0.960 105 R CB -0.450 29.886 30.300 0.061 0.000 0.856 105 R HN 0.292 nan 8.270 nan 0.000 0.436 106 A N 0.793 123.547 122.820 -0.110 0.000 1.877 106 A HA -0.105 4.215 4.320 0.000 0.000 0.216 106 A C 2.418 179.851 177.584 -0.253 0.000 1.186 106 A CA 1.840 53.579 52.037 -0.497 0.000 0.620 106 A CB -1.252 17.430 19.000 -0.530 0.000 0.822 106 A HN 0.471 nan 8.150 nan 0.000 0.443 107 G N -0.728 108.017 108.800 -0.092 0.000 2.422 107 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 107 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 107 G C 1.751 176.651 174.900 0.001 0.000 1.146 107 G CA 0.891 45.977 45.100 -0.024 0.000 0.769 107 G HN 0.576 nan 8.290 nan 0.000 0.547 108 R N -0.810 119.694 120.500 0.007 0.000 2.096 108 R HA -0.069 4.271 4.340 0.000 0.000 0.235 108 R C 2.314 178.614 176.300 0.001 0.000 1.127 108 R CA 1.086 57.195 56.100 0.014 0.000 0.968 108 R CB -0.557 29.748 30.300 0.009 0.000 0.861 108 R HN 0.442 nan 8.270 nan 0.000 0.440 109 H N 0.116 119.129 119.070 -0.095 0.000 2.353 109 H HA -0.060 4.496 4.556 0.000 0.000 0.300 109 H C -0.176 175.099 175.328 -0.088 0.000 1.090 109 H CA 1.086 57.075 56.048 -0.100 0.000 1.327 109 H CB 0.163 29.829 29.762 -0.160 0.000 1.383 109 H HN 0.154 nan 8.280 nan 0.000 0.508 110 C N 1.825 121.157 119.300 0.053 0.000 2.248 110 C HA 0.309 4.769 4.460 0.000 0.000 0.320 110 C C 1.992 176.978 174.990 -0.006 0.000 1.065 110 C CA -0.300 58.731 59.018 0.022 0.000 1.558 110 C CB -0.038 27.722 27.740 0.033 0.000 1.787 110 C HN 0.584 nan 8.230 nan 0.000 0.426 111 G N 1.989 110.776 108.800 -0.022 0.000 2.422 111 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 111 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 111 G C 1.685 176.583 174.900 -0.003 0.000 1.146 111 G CA 1.129 46.230 45.100 0.002 0.000 0.769 111 G HN 0.771 nan 8.290 nan 0.000 0.547 112 A N 0.011 122.825 122.820 -0.010 0.000 1.930 112 A HA 0.298 4.618 4.320 0.000 0.000 0.217 112 A C 1.415 179.036 177.584 0.062 0.000 1.175 112 A CA 0.399 52.450 52.037 0.023 0.000 0.627 112 A CB -0.223 18.765 19.000 -0.019 0.000 0.815 112 A HN 0.337 nan 8.150 nan 0.000 0.443 113 L N -0.460 120.771 121.223 0.013 0.000 2.456 113 L HA 0.370 4.710 4.340 0.000 0.000 0.257 113 L C 0.343 177.193 176.870 -0.033 0.000 1.162 113 L CA -0.484 54.350 54.840 -0.010 0.000 0.808 113 L CB 0.503 42.553 42.059 -0.016 0.000 1.136 113 L HN 0.288 nan 8.230 nan 0.000 0.466 114 R N 0.239 120.706 120.500 -0.055 0.000 2.740 114 R HA 0.522 4.862 4.340 0.000 0.000 0.282 114 R C -1.307 174.990 176.300 -0.004 0.000 0.969 114 R CA -0.965 55.108 56.100 -0.044 0.000 0.918 114 R CB 2.213 32.461 30.300 -0.087 0.000 1.175 114 R HN 0.250 nan 8.270 nan 0.000 0.464 115 V N 4.042 123.985 119.914 0.049 0.000 2.455 115 V HA -0.010 4.110 4.120 0.000 0.000 0.273 115 V C 0.987 177.158 176.094 0.129 0.000 1.045 115 V CA 0.004 62.359 62.300 0.092 0.000 0.976 115 V CB 1.074 32.960 31.823 0.104 0.000 0.993 115 V HN 0.638 nan 8.190 nan 0.000 0.475 116 L N 4.758 126.070 121.223 0.148 0.000 2.102 116 L HA 0.344 4.684 4.340 0.000 0.000 0.202 116 L C 0.763 177.767 176.870 0.222 0.000 1.076 116 L CA 1.580 56.551 54.840 0.218 0.000 0.761 116 L CB -0.257 41.937 42.059 0.226 0.000 0.921 116 L HN 0.832 nan 8.230 nan 0.000 0.444 117 N N -2.410 116.405 118.700 0.191 0.000 3.465 117 N HA 0.257 4.997 4.740 0.000 0.000 0.244 117 N C -1.718 173.889 175.510 0.161 0.000 1.454 117 N CA 0.043 53.197 53.050 0.174 0.000 0.865 117 N CB 0.947 39.548 38.487 0.189 0.000 1.439 117 N HN 0.006 nan 8.380 nan 0.000 0.480 118 S N -0.266 115.525 115.700 0.152 0.000 2.596 118 S HA 0.739 5.209 4.470 0.000 0.000 0.270 118 S C -1.793 172.915 174.600 0.180 0.000 1.155 118 S CA -0.647 57.603 58.200 0.084 0.000 0.827 118 S CB 1.629 64.863 63.200 0.056 0.000 1.130 118 S HN 0.545 nan 8.310 nan 0.000 0.467 119 Y N -1.506 118.888 120.300 0.156 0.000 2.625 119 Y HA 0.803 5.353 4.550 0.000 0.000 0.338 119 Y C -1.659 174.360 175.900 0.200 0.000 1.123 119 Y CA -1.508 56.685 58.100 0.154 0.000 1.046 119 Y CB 0.514 38.963 38.460 -0.019 0.000 1.299 119 Y HN 0.756 nan 8.280 nan 0.000 0.464 120 W N 3.578 124.936 121.300 0.097 0.000 2.338 120 W HA 0.531 5.191 4.660 0.000 0.000 0.307 120 W C 0.270 176.622 176.519 -0.278 0.000 1.167 120 W CA -0.922 56.194 57.345 -0.382 0.000 1.208 120 W CB 1.909 31.134 29.460 -0.390 0.000 1.228 120 W HN 0.634 nan 8.180 nan 0.000 0.499 121 V N 4.625 124.035 119.914 -0.840 0.000 3.649 121 V HA 0.597 4.717 4.120 0.000 0.000 0.275 121 V C 0.786 176.326 176.094 -0.922 0.000 1.281 121 V CA 0.470 62.337 62.300 -0.723 0.000 1.143 121 V CB -1.023 30.533 31.823 -0.445 0.000 0.892 121 V HN 1.270 nan 8.190 nan 0.000 0.441 122 G N 0.751 108.118 108.800 -2.389 0.000 2.525 122 G HA2 0.148 4.108 3.960 0.000 0.000 0.685 122 G HA3 0.148 4.108 3.960 0.000 0.000 0.685 122 G C -0.790 173.845 174.900 -0.442 0.000 1.290 122 G CA -0.220 43.854 45.100 -1.710 0.000 0.915 122 G HN 1.266 nan 8.290 nan 0.000 0.548 123 E N -0.693 119.608 120.200 0.168 0.000 2.407 123 E HA 0.638 4.988 4.350 0.000 0.000 0.279 123 E C -0.797 175.935 176.600 0.221 0.000 1.012 123 E CA -0.526 56.059 56.400 0.308 0.000 0.800 123 E CB 1.959 31.904 29.700 0.408 0.000 1.276 123 E HN 0.700 nan 8.360 nan 0.000 0.452 124 D N 0.886 121.407 120.400 0.202 0.000 2.570 124 D HA 0.170 4.810 4.640 0.000 0.000 0.266 124 D C 1.236 177.588 176.300 0.087 0.000 1.182 124 D CA 0.182 54.254 54.000 0.119 0.000 1.088 124 D CB -0.200 40.659 40.800 0.099 0.000 1.186 124 D HN 0.447 nan 8.370 nan 0.000 0.618 125 S N -0.928 114.802 115.700 0.050 0.000 2.348 125 S HA -0.168 4.302 4.470 0.000 0.000 0.221 125 S C 1.868 176.461 174.600 -0.011 0.000 1.033 125 S CA 1.871 60.085 58.200 0.024 0.000 1.010 125 S CB -1.342 61.867 63.200 0.014 0.000 0.891 125 S HN 0.557 nan 8.310 nan 0.000 0.442 126 T N 0.344 114.879 114.554 -0.032 0.000 2.896 126 T HA 0.235 4.585 4.350 0.000 0.000 0.263 126 T C 0.018 174.441 174.700 -0.462 0.000 1.050 126 T CA 0.830 62.785 62.100 -0.242 0.000 1.140 126 T CB -0.246 68.445 68.868 -0.295 0.000 0.877 126 T HN 0.462 nan 8.240 nan 0.000 0.457 127 Y N 0.197 120.456 120.300 -0.069 0.000 2.630 127 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 127 Y C 0.053 175.757 175.900 -0.327 0.000 1.051 127 Y CA -1.298 56.655 58.100 -0.245 0.000 1.121 127 Y CB 1.502 39.682 38.460 -0.467 0.000 1.299 127 Y HN -0.279 nan 8.280 nan 0.000 0.498 128 K N 1.152 121.406 120.400 -0.244 0.000 2.371 128 K HA 0.590 4.910 4.320 0.000 0.000 0.251 128 K C -1.947 174.403 176.600 -0.416 0.000 0.934 128 K CA -0.652 55.585 56.287 -0.084 0.000 0.798 128 K CB 1.811 34.519 32.500 0.347 0.000 1.204 128 K HN 0.361 nan 8.250 nan 0.000 0.427 129 F N 1.950 121.890 119.950 -0.017 0.000 2.520 129 F HA 0.548 5.075 4.527 0.000 0.000 0.322 129 F C -0.564 174.957 175.800 -0.465 0.000 1.103 129 F CA -0.710 57.203 58.000 -0.146 0.000 0.926 129 F CB 1.123 39.925 39.000 -0.331 0.000 1.154 129 F HN 0.296 nan 8.300 nan 0.000 0.453 130 F N 0.495 120.451 119.950 0.010 0.000 2.565 130 F HA 0.458 4.985 4.527 0.000 0.000 0.313 130 F C -0.370 175.176 175.800 -0.424 0.000 1.091 130 F CA -1.040 56.874 58.000 -0.142 0.000 0.915 130 F CB 2.029 41.000 39.000 -0.048 0.000 1.208 130 F HN 0.357 nan 8.300 nan 0.000 0.453 131 E N 1.780 121.633 120.200 -0.580 0.000 2.166 131 E HA 0.617 4.967 4.350 0.000 0.000 0.275 131 E C -1.271 174.939 176.600 -0.649 0.000 0.941 131 E CA -0.770 55.175 56.400 -0.758 0.000 0.784 131 E CB 2.534 31.784 29.700 -0.750 0.000 1.115 131 E HN 0.264 nan 8.360 nan 0.000 0.399 132 V N 4.144 123.802 119.914 -0.426 0.000 2.581 132 V HA 0.407 4.527 4.120 0.000 0.000 0.303 132 V C -0.039 176.148 176.094 0.155 0.000 1.041 132 V CA -0.755 61.557 62.300 0.019 0.000 0.907 132 V CB 1.605 33.669 31.823 0.401 0.000 0.994 132 V HN 0.586 nan 8.190 nan 0.000 0.442 133 I N 4.930 125.607 120.570 0.179 0.000 2.312 133 I HA 0.420 4.590 4.170 0.000 0.000 0.290 133 I C -0.872 175.368 176.117 0.206 0.000 1.008 133 I CA -0.245 61.197 61.300 0.238 0.000 1.226 133 I CB 1.244 39.417 38.000 0.288 0.000 1.371 133 I HN 0.339 nan 8.210 nan 0.000 0.468 134 L N 7.564 128.895 121.223 0.179 0.000 2.319 134 L HA 0.649 4.989 4.340 0.000 0.000 0.267 134 L C -0.345 176.539 176.870 0.024 0.000 1.011 134 L CA -0.422 54.473 54.840 0.091 0.000 0.818 134 L CB 1.783 43.877 42.059 0.058 0.000 1.316 134 L HN 0.393 nan 8.230 nan 0.000 0.432 135 I N 0.104 120.626 120.570 -0.080 0.000 2.730 135 I HA 0.295 4.465 4.170 0.000 0.000 0.298 135 I C -1.132 174.847 176.117 -0.229 0.000 1.089 135 I CA -0.661 60.493 61.300 -0.243 0.000 1.041 135 I CB 2.318 40.115 38.000 -0.338 0.000 1.235 135 I HN 0.472 nan 8.210 nan 0.000 0.423 136 D N 7.194 127.429 120.400 -0.274 0.000 2.411 136 D HA 0.224 4.864 4.640 0.000 0.000 0.225 136 D C -1.607 174.600 176.300 -0.156 0.000 1.156 136 D CA -2.279 51.645 54.000 -0.126 0.000 0.874 136 D CB 1.385 42.144 40.800 -0.068 0.000 1.034 136 D HN 0.181 nan 8.370 nan 0.000 0.502 137 P HA -0.116 nan 4.420 nan 0.000 0.222 137 P C 1.279 178.331 177.300 -0.413 0.000 1.147 137 P CA 0.738 63.617 63.100 -0.368 0.000 0.790 137 P CB 0.055 31.463 31.700 -0.486 0.000 0.780 138 F N -1.390 118.511 119.950 -0.082 0.000 2.293 138 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 138 F C 1.931 177.709 175.800 -0.036 0.000 1.089 138 F CA 0.512 58.481 58.000 -0.053 0.000 1.377 138 F CB -1.080 37.898 39.000 -0.036 0.000 1.051 138 F HN -0.002 nan 8.300 nan 0.000 0.511 139 H N 2.001 121.098 119.070 0.046 0.000 2.764 139 H HA 0.129 4.685 4.556 0.000 0.000 0.341 139 H C 0.072 175.378 175.328 -0.038 0.000 1.072 139 H CA -0.278 55.771 56.048 0.001 0.000 1.444 139 H CB 0.657 30.398 29.762 -0.034 0.000 1.458 139 H HN -0.062 nan 8.280 nan 0.000 0.572 140 K N 2.199 122.405 120.400 -0.324 0.000 2.156 140 K HA 0.253 4.573 4.320 0.000 0.000 0.242 140 K C 0.979 177.566 176.600 -0.021 0.000 1.033 140 K CA 0.766 56.951 56.287 -0.169 0.000 0.878 140 K CB 0.174 32.557 32.500 -0.195 0.000 1.057 140 K HN 0.776 nan 8.250 nan 0.000 0.505 141 A N -0.654 122.177 122.820 0.018 0.000 3.810 141 A HA -0.262 4.058 4.320 0.000 0.000 0.245 141 A C 1.490 179.136 177.584 0.103 0.000 0.706 141 A CA 1.623 53.712 52.037 0.086 0.000 1.286 141 A CB -2.350 16.751 19.000 0.168 0.000 1.169 141 A HN 0.576 nan 8.150 nan 0.000 0.691 142 I N -0.780 119.829 120.570 0.065 0.000 2.400 142 I HA -0.105 4.065 4.170 0.000 0.000 0.248 142 I C 2.547 178.630 176.117 -0.055 0.000 1.109 142 I CA 1.289 62.580 61.300 -0.015 0.000 1.425 142 I CB -0.368 37.522 38.000 -0.184 0.000 1.094 142 I HN 0.401 nan 8.210 nan 0.000 0.425 143 R N 0.474 120.934 120.500 -0.067 0.000 2.096 143 R HA -0.145 4.195 4.340 0.000 0.000 0.235 143 R C 2.382 178.656 176.300 -0.044 0.000 1.127 143 R CA 1.088 57.139 56.100 -0.081 0.000 0.968 143 R CB -0.341 29.910 30.300 -0.081 0.000 0.861 143 R HN 0.295 nan 8.270 nan 0.000 0.440 144 R N 1.068 121.556 120.500 -0.019 0.000 2.090 144 R HA -0.044 4.296 4.340 0.000 0.000 0.228 144 R C 0.593 176.899 176.300 0.010 0.000 1.110 144 R CA 0.622 56.720 56.100 -0.003 0.000 0.973 144 R CB -0.061 30.243 30.300 0.006 0.000 0.869 144 R HN 0.048 nan 8.270 nan 0.000 0.440 145 N N 0.949 119.662 118.700 0.022 0.000 2.452 145 N HA 0.012 4.752 4.740 0.000 0.000 0.266 145 N C -2.061 173.470 175.510 0.035 0.000 1.175 145 N CA -1.390 51.682 53.050 0.037 0.000 0.945 145 N CB 1.665 40.196 38.487 0.072 0.000 1.063 145 N HN 0.002 nan 8.380 nan 0.000 0.472 146 P HA -0.035 nan 4.420 nan 0.000 0.220 146 P C 0.298 177.657 177.300 0.099 0.000 1.148 146 P CA 0.936 64.071 63.100 0.057 0.000 0.803 146 P CB 0.477 32.204 31.700 0.044 0.000 0.782 147 D N -1.620 118.842 120.400 0.102 0.000 2.103 147 D HA -0.064 4.576 4.640 0.000 0.000 0.199 147 D C 1.764 178.230 176.300 0.277 0.000 0.978 147 D CA 1.432 55.532 54.000 0.166 0.000 0.829 147 D CB -0.941 39.929 40.800 0.117 0.000 0.981 147 D HN 0.102 nan 8.370 nan 0.000 0.464 148 T N 0.666 115.286 114.554 0.111 0.000 3.014 148 T HA -0.039 4.311 4.350 0.000 0.000 0.263 148 T C 1.806 176.249 174.700 -0.428 0.000 1.078 148 T CA 0.415 62.441 62.100 -0.122 0.000 1.135 148 T CB 0.010 68.882 68.868 0.007 0.000 0.895 148 T HN 0.162 nan 8.240 nan 0.000 0.480 149 Q N 0.716 120.419 119.800 -0.162 0.000 2.197 149 Q HA -0.154 4.186 4.340 0.000 0.000 0.207 149 Q C 2.272 178.145 176.000 -0.212 0.000 0.984 149 Q CA 1.560 57.267 55.803 -0.161 0.000 0.869 149 Q CB -0.275 28.447 28.738 -0.028 0.000 0.906 149 Q HN 0.807 nan 8.270 nan 0.000 0.426 150 W N 0.398 121.660 121.300 -0.063 0.000 2.325 150 W HA -0.202 4.458 4.660 0.000 0.000 0.299 150 W C 1.593 177.996 176.519 -0.194 0.000 1.215 150 W CA 0.468 57.768 57.345 -0.075 0.000 1.244 150 W CB -0.989 28.429 29.460 -0.070 0.000 1.140 150 W HN 0.129 nan 8.180 nan 0.000 0.523 151 I N 2.851 122.609 120.570 -1.354 0.000 2.454 151 I HA -0.281 3.889 4.170 0.000 0.000 0.254 151 I C 2.742 178.508 176.117 -0.584 0.000 1.156 151 I CA 2.308 62.747 61.300 -1.435 0.000 1.433 151 I CB -0.186 36.805 38.000 -1.683 0.000 1.082 151 I HN 0.077 nan 8.210 nan 0.000 0.432 152 T N -1.509 112.792 114.554 -0.421 0.000 2.915 152 T HA -0.136 4.214 4.350 0.000 0.000 0.269 152 T C 1.011 175.611 174.700 -0.166 0.000 1.071 152 T CA 0.276 62.195 62.100 -0.301 0.000 1.132 152 T CB -0.480 68.232 68.868 -0.260 0.000 0.878 152 T HN 0.233 nan 8.240 nan 0.000 0.479 153 K N 2.846 123.240 120.400 -0.010 0.000 2.527 153 K HA 0.082 4.402 4.320 0.000 0.000 0.278 153 K C -1.451 175.184 176.600 0.058 0.000 0.981 153 K CA -0.962 55.369 56.287 0.073 0.000 1.009 153 K CB 0.457 33.086 32.500 0.214 0.000 0.895 153 K HN 0.139 nan 8.250 nan 0.000 0.493 154 P HA -0.193 nan 4.420 nan 0.000 0.218 154 P C 1.318 178.624 177.300 0.010 0.000 1.148 154 P CA 0.954 64.051 63.100 -0.005 0.000 0.822 154 P CB 0.151 31.848 31.700 -0.005 0.000 0.784 155 V N 0.386 120.298 119.914 -0.004 0.000 2.490 155 V HA -0.209 3.911 4.120 0.000 0.000 0.250 155 V C 2.316 178.347 176.094 -0.104 0.000 1.061 155 V CA 1.844 64.103 62.300 -0.069 0.000 1.064 155 V CB -1.452 30.289 31.823 -0.136 0.000 0.670 155 V HN 0.174 nan 8.190 nan 0.000 0.461 156 H N 0.255 119.351 119.070 0.044 0.000 2.559 156 H HA 0.077 4.633 4.556 0.000 0.000 0.273 156 H C 1.019 176.355 175.328 0.012 0.000 1.000 156 H CA 0.256 56.340 56.048 0.059 0.000 1.195 156 H CB -0.059 29.748 29.762 0.074 0.000 1.368 156 H HN 0.488 nan 8.280 nan 0.000 0.592 157 K N 1.441 121.877 120.400 0.060 0.000 2.484 157 K HA -0.082 4.238 4.320 0.000 0.000 0.280 157 K C 0.002 176.632 176.600 0.049 0.000 1.013 157 K CA 0.329 56.596 56.287 -0.033 0.000 1.029 157 K CB 0.247 32.729 32.500 -0.030 0.000 0.902 157 K HN 0.372 nan 8.250 nan 0.000 0.481 158 H N 1.394 120.502 119.070 0.062 0.000 2.748 158 H HA -0.166 4.390 4.556 0.000 0.000 0.322 158 H C 0.761 176.127 175.328 0.065 0.000 1.208 158 H CA 0.604 56.684 56.048 0.052 0.000 1.151 158 H CB -1.086 28.696 29.762 0.033 0.000 1.505 158 H HN 0.673 nan 8.280 nan 0.000 0.429 159 R N 0.556 121.155 120.500 0.165 0.000 2.083 159 R HA -0.129 4.211 4.340 0.000 0.000 0.237 159 R C 2.203 178.585 176.300 0.136 0.000 1.137 159 R CA 1.432 57.637 56.100 0.176 0.000 0.951 159 R CB -0.005 30.441 30.300 0.243 0.000 0.851 159 R HN 0.358 nan 8.270 nan 0.000 0.434 160 E N 0.802 121.075 120.200 0.122 0.000 2.110 160 E HA -0.182 4.168 4.350 0.000 0.000 0.193 160 E C 1.910 178.551 176.600 0.069 0.000 0.988 160 E CA 1.199 57.652 56.400 0.089 0.000 0.804 160 E CB 0.115 29.862 29.700 0.078 0.000 0.745 160 E HN 0.210 nan 8.360 nan 0.000 0.458 161 M N 0.196 119.845 119.600 0.082 0.000 2.159 161 M HA -0.120 4.360 4.480 0.000 0.000 0.263 161 M C 2.200 178.519 176.300 0.033 0.000 1.063 161 M CA 1.295 56.622 55.300 0.044 0.000 1.110 161 M CB -0.861 31.756 32.600 0.028 0.000 1.374 161 M HN 0.080 nan 8.290 nan 0.000 0.411 162 R N -0.476 120.056 120.500 0.054 0.000 2.148 162 R HA 0.060 4.400 4.340 0.000 0.000 0.223 162 R C 1.389 177.708 176.300 0.033 0.000 1.088 162 R CA 0.889 57.014 56.100 0.040 0.000 0.985 162 R CB -0.186 30.145 30.300 0.052 0.000 0.880 162 R HN 0.592 nan 8.270 nan 0.000 0.451 163 G N 0.449 109.273 108.800 0.040 0.000 2.141 163 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 163 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 163 G C 0.613 175.537 174.900 0.040 0.000 0.984 163 G CA -0.105 45.014 45.100 0.031 0.000 0.660 163 G HN 0.216 nan 8.290 nan 0.000 0.525 164 L N 0.820 122.080 121.223 0.061 0.000 2.465 164 L HA 0.065 4.405 4.340 0.000 0.000 0.224 164 L C 1.828 178.751 176.870 0.087 0.000 1.145 164 L CA 1.029 55.914 54.840 0.076 0.000 0.834 164 L CB -0.633 41.495 42.059 0.116 0.000 0.944 164 L HN 0.298 nan 8.230 nan 0.000 0.451 165 T N -0.524 114.081 114.554 0.085 0.000 2.748 165 T HA 0.004 4.354 4.350 0.000 0.000 0.304 165 T C 1.501 176.237 174.700 0.061 0.000 1.041 165 T CA 0.318 62.471 62.100 0.088 0.000 1.033 165 T CB 1.431 70.346 68.868 0.078 0.000 0.995 165 T HN 0.335 nan 8.240 nan 0.000 0.536 166 S N 1.350 117.089 115.700 0.066 0.000 2.351 166 S HA -0.179 4.291 4.470 0.000 0.000 0.220 166 S C 2.374 176.997 174.600 0.039 0.000 1.035 166 S CA 0.995 59.226 58.200 0.052 0.000 1.031 166 S CB -1.038 62.205 63.200 0.071 0.000 0.928 166 S HN 0.793 nan 8.310 nan 0.000 0.433 167 A N 1.905 124.748 122.820 0.038 0.000 1.972 167 A HA 0.233 4.553 4.320 0.000 0.000 0.219 167 A C 2.388 179.977 177.584 0.009 0.000 1.169 167 A CA 1.572 53.620 52.037 0.017 0.000 0.635 167 A CB -1.748 17.247 19.000 -0.008 0.000 0.810 167 A HN 0.692 nan 8.150 nan 0.000 0.446 168 G N -0.263 108.547 108.800 0.017 0.000 2.421 168 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 168 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 168 G C 1.773 176.681 174.900 0.013 0.000 1.171 168 G CA 0.885 45.993 45.100 0.014 0.000 0.775 168 G HN 0.585 nan 8.290 nan 0.000 0.543 169 R N 0.383 120.893 120.500 0.016 0.000 2.075 169 R HA 0.013 4.353 4.340 0.000 0.000 0.232 169 R C 2.641 178.945 176.300 0.006 0.000 1.126 169 R CA 1.317 57.423 56.100 0.010 0.000 0.963 169 R CB -0.264 30.040 30.300 0.008 0.000 0.858 169 R HN 0.293 nan 8.270 nan 0.000 0.435 170 K N 0.620 121.025 120.400 0.008 0.000 2.057 170 K HA -0.101 4.219 4.320 0.000 0.000 0.207 170 K C 2.329 178.931 176.600 0.003 0.000 1.049 170 K CA 1.799 58.089 56.287 0.006 0.000 0.931 170 K CB -0.141 32.364 32.500 0.009 0.000 0.714 170 K HN 0.186 nan 8.250 nan 0.000 0.440 171 S N 1.141 116.841 115.700 0.001 0.000 2.419 171 S HA -0.132 4.338 4.470 0.000 0.000 0.233 171 S C 1.901 176.502 174.600 0.002 0.000 1.016 171 S CA 0.793 58.993 58.200 -0.001 0.000 0.974 171 S CB -0.237 62.960 63.200 -0.005 0.000 0.786 171 S HN 0.236 nan 8.310 nan 0.000 0.492 172 R N 1.111 121.612 120.500 0.003 0.000 2.115 172 R HA 0.129 4.469 4.340 0.000 0.000 0.230 172 R C 1.902 178.203 176.300 0.002 0.000 1.111 172 R CA 0.770 56.872 56.100 0.003 0.000 0.976 172 R CB -0.689 29.613 30.300 0.003 0.000 0.870 172 R HN 0.641 nan 8.270 nan 0.000 0.445 173 G N 0.055 108.856 108.800 0.001 0.000 2.141 173 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 173 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 173 G C 0.680 175.579 174.900 -0.001 0.000 0.982 173 G CA 0.141 45.241 45.100 -0.000 0.000 0.662 173 G HN 0.205 nan 8.290 nan 0.000 0.527 174 L N 0.262 121.485 121.223 -0.001 0.000 2.046 174 L HA 0.291 4.631 4.340 0.000 0.000 0.208 174 L C 2.078 178.946 176.870 -0.003 0.000 1.077 174 L CA 1.643 56.482 54.840 -0.002 0.000 0.747 174 L CB -0.846 41.211 42.059 -0.003 0.000 0.896 174 L HN 1.425 nan 8.230 nan 0.000 0.432 175 G N 0.388 109.186 108.800 -0.002 0.000 2.728 175 G HA2 -0.195 3.765 3.960 0.000 0.000 0.294 175 G HA3 -0.195 3.765 3.960 0.000 0.000 0.294 175 G C -0.454 174.444 174.900 -0.005 0.000 1.342 175 G CA -0.244 44.854 45.100 -0.003 0.000 0.866 175 G HN 0.255 nan 8.290 nan 0.000 0.534 176 K N 0.869 121.266 120.400 -0.005 0.000 2.295 176 K HA 0.675 4.995 4.320 0.000 0.000 0.270 176 K C 0.742 177.336 176.600 -0.010 0.000 1.011 176 K CA 0.807 57.089 56.287 -0.008 0.000 0.953 176 K CB 0.631 33.126 32.500 -0.007 0.000 0.956 176 K HN 2.809 nan 8.250 nan 0.000 0.477 177 G N 0.000 108.792 108.800 -0.014 0.000 5.446 177 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 177 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925