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 2nux_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIISPIITP FDKQGKVNVD ALKTHAKNLL EKGIDAIFVN GTTGLGPALS DATA SEQUENCE KDEKRQNLNA LYDVTHKLIF QVGSLNLNDV MELVKFSNEM DILGVSSHSP DATA SEQUENCE YYFPRLPEKF LAKYYEEIAR ISSHSLYIYN YPAATGYDIP PSILKSLPVK DATA SEQUENCE GIKDTNQDLA HSLEYKLNLP GVKVYNGSNT LIYYSLLSLD GVVASFTNFI DATA SEQUENCE PEVIVKQRDL IKQGKLDDAL RLQELINRLA DILRKYGSIS AIYVLVNEFQ DATA SEQUENCE GYDVGYPRPP IFPLTDEEAL SLKREIEPLK RKIQELVH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 3.469 123.732 120.200 0.105 0.000 2.227 2 E HA 0.712 5.061 4.350 -0.001 0.000 0.268 2 E C -0.934 175.712 176.600 0.078 0.000 0.907 2 E CA -0.913 55.552 56.400 0.109 0.000 0.786 2 E CB 2.959 32.774 29.700 0.192 0.000 1.191 2 E HN 0.555 nan 8.360 nan 0.000 0.411 3 I N 3.671 124.250 120.570 0.015 0.000 2.388 3 I HA 0.308 4.477 4.170 -0.001 0.000 0.281 3 I C -0.493 175.585 176.117 -0.067 0.000 1.046 3 I CA -0.375 60.912 61.300 -0.020 0.000 1.187 3 I CB 0.456 38.442 38.000 -0.022 0.000 1.351 3 I HN 0.323 nan 8.210 nan 0.000 0.472 4 I N 4.157 124.656 120.570 -0.119 0.000 2.385 4 I HA 0.222 4.392 4.170 -0.001 0.000 0.294 4 I C 0.493 176.535 176.117 -0.124 0.000 0.988 4 I CA -0.204 60.994 61.300 -0.170 0.000 1.265 4 I CB 1.821 39.621 38.000 -0.334 0.000 1.388 4 I HN 0.430 nan 8.210 nan 0.000 0.480 5 S N 7.239 122.888 115.700 -0.086 0.000 2.433 5 S HA 0.458 4.928 4.470 -0.001 0.000 0.310 5 S C -2.437 172.172 174.600 0.014 0.000 1.097 5 S CA -1.648 56.526 58.200 -0.043 0.000 1.103 5 S CB 1.029 64.197 63.200 -0.054 0.000 0.992 5 S HN 0.305 nan 8.310 nan 0.000 0.469 6 P HA 0.213 nan 4.420 nan 0.000 0.260 6 P C -0.035 177.337 177.300 0.119 0.000 1.651 6 P CA -0.231 62.958 63.100 0.148 0.000 1.139 6 P CB -0.246 31.538 31.700 0.140 0.000 1.756 7 I N 4.623 125.245 120.570 0.085 0.000 2.710 7 I HA -0.004 4.165 4.170 -0.001 0.000 0.286 7 I C 1.245 177.422 176.117 0.100 0.000 1.181 7 I CA -0.516 60.837 61.300 0.089 0.000 1.430 7 I CB 0.540 38.563 38.000 0.039 0.000 1.367 7 I HN 0.238 nan 8.210 nan 0.000 0.577 8 I N 3.893 124.517 120.570 0.090 0.000 3.004 8 I HA 0.181 4.350 4.170 -0.001 0.000 0.287 8 I C -0.166 175.953 176.117 0.004 0.000 1.144 8 I CA -0.322 60.973 61.300 -0.009 0.000 1.353 8 I CB 0.563 38.360 38.000 -0.339 0.000 1.417 8 I HN 0.409 nan 8.210 nan 0.000 0.602 9 T N 5.187 119.765 114.554 0.040 0.000 2.801 9 T HA 0.389 4.738 4.350 -0.001 0.000 0.306 9 T C -2.440 172.170 174.700 -0.150 0.000 1.020 9 T CA -1.045 60.996 62.100 -0.097 0.000 0.948 9 T CB 0.898 69.665 68.868 -0.168 0.000 0.962 9 T HN 0.493 nan 8.240 nan 0.000 0.465 10 P HA 0.320 nan 4.420 nan 0.000 0.271 10 P C -0.860 176.323 177.300 -0.196 0.000 1.220 10 P CA -0.188 62.923 63.100 0.018 0.000 0.768 10 P CB 0.240 31.937 31.700 -0.006 0.000 0.848 11 F N 1.510 121.575 119.950 0.191 0.000 2.538 11 F HA 0.344 4.871 4.527 -0.001 0.000 0.325 11 F C 1.011 176.913 175.800 0.169 0.000 1.066 11 F CA -0.470 57.611 58.000 0.135 0.000 0.946 11 F CB 1.109 40.167 39.000 0.097 0.000 1.199 11 F HN 0.266 nan 8.300 nan 0.000 0.473 12 D N 0.165 120.773 120.400 0.347 0.000 2.478 12 D HA 0.198 4.838 4.640 -0.001 0.000 0.269 12 D C 0.780 177.269 176.300 0.315 0.000 1.232 12 D CA -0.539 53.648 54.000 0.310 0.000 1.059 12 D CB 0.564 41.478 40.800 0.190 0.000 1.104 12 D HN 0.248 nan 8.370 nan 0.000 0.566 13 K N -1.433 119.093 120.400 0.211 0.000 2.362 13 K HA -0.068 4.251 4.320 -0.001 0.000 0.200 13 K C 1.277 177.863 176.600 -0.024 0.000 1.046 13 K CA 1.169 57.442 56.287 -0.024 0.000 0.952 13 K CB -0.110 32.325 32.500 -0.107 0.000 0.753 13 K HN 0.318 nan 8.250 nan 0.000 0.466 14 Q N -1.198 118.625 119.800 0.038 0.000 2.320 14 Q HA 0.286 4.625 4.340 -0.001 0.000 0.201 14 Q C 0.566 176.579 176.000 0.022 0.000 0.910 14 Q CA 0.589 56.403 55.803 0.018 0.000 0.946 14 Q CB 0.773 29.530 28.738 0.032 0.000 1.062 14 Q HN 0.333 nan 8.270 nan 0.000 0.503 15 G N 0.818 109.645 108.800 0.044 0.000 2.147 15 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.244 15 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.244 15 G C -0.047 174.980 174.900 0.212 0.000 1.005 15 G CA 0.341 45.451 45.100 0.017 0.000 0.713 15 G HN 0.260 nan 8.290 nan 0.000 0.515 16 K N 0.363 120.918 120.400 0.259 0.000 2.159 16 K HA 0.597 4.917 4.320 -0.001 0.000 0.266 16 K C 0.669 177.427 176.600 0.265 0.000 0.975 16 K CA -0.811 55.617 56.287 0.235 0.000 0.865 16 K CB 1.375 33.953 32.500 0.129 0.000 1.087 16 K HN -0.007 nan 8.250 nan 0.000 0.446 17 V N 3.922 123.923 119.914 0.144 0.000 2.655 17 V HA -0.057 4.063 4.120 -0.001 0.000 0.300 17 V C 0.388 176.450 176.094 -0.054 0.000 1.044 17 V CA -0.123 62.098 62.300 -0.132 0.000 1.095 17 V CB 0.702 32.408 31.823 -0.194 0.000 0.952 17 V HN 0.722 nan 8.190 nan 0.000 0.485 18 N N 4.745 123.398 118.700 -0.078 0.000 2.558 18 N HA 0.170 4.909 4.740 -0.001 0.000 0.233 18 N C 0.611 176.099 175.510 -0.036 0.000 1.038 18 N CA -0.115 52.923 53.050 -0.020 0.000 0.934 18 N CB 1.392 39.887 38.487 0.014 0.000 1.175 18 N HN 0.363 nan 8.380 nan 0.000 0.512 19 V N 2.559 122.458 119.914 -0.025 0.000 2.343 19 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 19 V C 1.411 177.496 176.094 -0.015 0.000 1.051 19 V CA 1.652 63.939 62.300 -0.021 0.000 1.036 19 V CB -0.303 31.514 31.823 -0.011 0.000 0.654 19 V HN 0.555 nan 8.190 nan 0.000 0.451 20 D N 0.570 120.965 120.400 -0.009 0.000 2.123 20 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 20 D C 2.226 178.517 176.300 -0.016 0.000 0.992 20 D CA 1.752 55.745 54.000 -0.012 0.000 0.833 20 D CB -0.401 40.396 40.800 -0.005 0.000 0.954 20 D HN 0.455 nan 8.370 nan 0.000 0.455 21 A N 0.670 123.488 122.820 -0.004 0.000 1.898 21 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 21 A C 2.128 179.725 177.584 0.021 0.000 1.181 21 A CA 0.934 52.977 52.037 0.008 0.000 0.620 21 A CB -0.705 18.309 19.000 0.022 0.000 0.819 21 A HN 0.237 nan 8.150 nan 0.000 0.442 22 L N 0.002 121.231 121.223 0.010 0.000 2.042 22 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 22 L C 2.158 179.041 176.870 0.022 0.000 1.076 22 L CA 2.282 57.139 54.840 0.029 0.000 0.749 22 L CB -0.542 41.512 42.059 -0.009 0.000 0.893 22 L HN 0.359 nan 8.230 nan 0.000 0.432 23 K N -1.495 118.896 120.400 -0.014 0.000 2.062 23 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 23 K C 1.908 178.464 176.600 -0.074 0.000 1.051 23 K CA 1.686 57.950 56.287 -0.038 0.000 0.941 23 K CB -0.375 32.103 32.500 -0.036 0.000 0.719 23 K HN 0.356 nan 8.250 nan 0.000 0.440 24 T N 0.187 114.681 114.554 -0.100 0.000 2.746 24 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 24 T C 1.694 176.203 174.700 -0.318 0.000 1.039 24 T CA 1.671 63.642 62.100 -0.216 0.000 1.142 24 T CB -0.334 68.377 68.868 -0.262 0.000 0.866 24 T HN 0.333 nan 8.240 nan 0.000 0.444 25 H N 1.491 120.385 119.070 -0.293 0.000 2.326 25 H HA 0.196 4.751 4.556 -0.001 0.000 0.301 25 H C 2.247 177.541 175.328 -0.057 0.000 1.081 25 H CA 1.536 57.502 56.048 -0.137 0.000 1.334 25 H CB -0.681 29.138 29.762 0.096 0.000 1.385 25 H HN 0.274 nan 8.280 nan 0.000 0.504 26 A N 0.647 123.373 122.820 -0.157 0.000 1.902 26 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 26 A C 2.323 179.812 177.584 -0.159 0.000 1.181 26 A CA 1.985 53.904 52.037 -0.197 0.000 0.623 26 A CB -0.560 18.375 19.000 -0.108 0.000 0.818 26 A HN 0.415 nan 8.150 nan 0.000 0.443 27 K N 0.473 120.794 120.400 -0.132 0.000 2.009 27 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 27 K C 1.924 178.464 176.600 -0.100 0.000 1.049 27 K CA 2.091 58.312 56.287 -0.110 0.000 0.929 27 K CB -0.480 31.952 32.500 -0.114 0.000 0.714 27 K HN 0.513 nan 8.250 nan 0.000 0.440 28 N N -0.318 118.313 118.700 -0.116 0.000 2.069 28 N HA -0.151 4.588 4.740 -0.001 0.000 0.191 28 N C 1.447 176.943 175.510 -0.024 0.000 1.031 28 N CA 1.416 54.446 53.050 -0.035 0.000 0.852 28 N CB -0.298 38.225 38.487 0.060 0.000 1.018 28 N HN 0.088 nan 8.380 nan 0.000 0.423 29 L N 0.386 121.554 121.223 -0.092 0.000 1.990 29 L HA -0.137 4.202 4.340 -0.001 0.000 0.213 29 L C 2.182 179.004 176.870 -0.080 0.000 1.072 29 L CA 1.241 56.014 54.840 -0.111 0.000 0.755 29 L CB -1.312 40.611 42.059 -0.226 0.000 0.889 29 L HN 0.287 nan 8.230 nan 0.000 0.432 30 L N -0.554 120.616 121.223 -0.088 0.000 2.042 30 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 30 L C 2.539 179.383 176.870 -0.042 0.000 1.076 30 L CA 1.532 56.332 54.840 -0.068 0.000 0.749 30 L CB -1.446 40.570 42.059 -0.072 0.000 0.893 30 L HN 0.427 nan 8.230 nan 0.000 0.432 31 E N -0.063 120.116 120.200 -0.034 0.000 2.118 31 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 31 E C 1.688 178.286 176.600 -0.003 0.000 0.992 31 E CA 1.054 57.445 56.400 -0.015 0.000 0.804 31 E CB -0.059 29.636 29.700 -0.008 0.000 0.741 31 E HN 0.455 nan 8.360 nan 0.000 0.458 32 K N -0.713 119.687 120.400 -0.001 0.000 2.505 32 K HA 0.060 4.379 4.320 -0.001 0.000 0.192 32 K C 0.772 177.370 176.600 -0.003 0.000 1.025 32 K CA 0.454 56.747 56.287 0.010 0.000 1.086 32 K CB 0.727 33.243 32.500 0.026 0.000 0.840 32 K HN 0.259 nan 8.250 nan 0.000 0.514 33 G N 1.092 109.884 108.800 -0.014 0.000 2.184 33 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.206 33 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.206 33 G C 0.036 174.919 174.900 -0.028 0.000 0.995 33 G CA -0.664 44.426 45.100 -0.017 0.000 0.651 33 G HN 0.114 nan 8.290 nan 0.000 0.511 34 I N 2.257 122.802 120.570 -0.041 0.000 2.598 34 I HA 0.148 4.317 4.170 -0.001 0.000 0.284 34 I C 1.065 177.147 176.117 -0.059 0.000 1.140 34 I CA -0.147 61.120 61.300 -0.055 0.000 1.420 34 I CB 0.774 38.730 38.000 -0.075 0.000 1.387 34 I HN 0.042 nan 8.210 nan 0.000 0.553 35 D N 4.981 125.348 120.400 -0.055 0.000 2.194 35 D HA 0.128 4.767 4.640 -0.001 0.000 0.204 35 D C 0.668 176.915 176.300 -0.088 0.000 0.964 35 D CA 0.890 54.858 54.000 -0.054 0.000 0.846 35 D CB 0.599 41.383 40.800 -0.026 0.000 0.962 35 D HN 0.663 nan 8.370 nan 0.000 0.490 36 A N -0.346 122.410 122.820 -0.107 0.000 2.608 36 A HA 0.600 4.920 4.320 -0.001 0.000 0.292 36 A C -1.567 175.946 177.584 -0.118 0.000 1.066 36 A CA -0.654 51.304 52.037 -0.132 0.000 0.676 36 A CB 0.937 19.847 19.000 -0.150 0.000 1.277 36 A HN -0.008 nan 8.150 nan 0.000 0.413 37 I N 0.911 121.417 120.570 -0.106 0.000 2.406 37 I HA 0.389 4.558 4.170 -0.001 0.000 0.290 37 I C -1.109 174.994 176.117 -0.023 0.000 0.999 37 I CA -0.353 60.908 61.300 -0.065 0.000 1.124 37 I CB 1.706 39.661 38.000 -0.074 0.000 1.289 37 I HN 0.632 nan 8.210 nan 0.000 0.441 38 F N 7.805 127.654 119.950 -0.167 0.000 2.371 38 F HA 0.466 4.992 4.527 -0.001 0.000 0.363 38 F C -0.294 175.450 175.800 -0.093 0.000 1.122 38 F CA -0.543 57.349 58.000 -0.181 0.000 1.129 38 F CB 0.804 39.655 39.000 -0.249 0.000 1.173 38 F HN 0.043 nan 8.300 nan 0.000 0.489 39 V N 6.598 126.289 119.914 -0.373 0.000 2.465 39 V HA 0.239 4.358 4.120 -0.001 0.000 0.279 39 V C -0.086 175.827 176.094 -0.302 0.000 1.045 39 V CA -0.931 61.249 62.300 -0.201 0.000 0.938 39 V CB 1.150 32.962 31.823 -0.019 0.000 0.986 39 V HN 0.865 nan 8.190 nan 0.000 0.467 40 N N 1.911 120.540 118.700 -0.117 0.000 2.776 40 N HA -0.135 4.604 4.740 -0.001 0.000 0.249 40 N C 0.426 175.914 175.510 -0.036 0.000 1.111 40 N CA 1.103 54.121 53.050 -0.053 0.000 0.711 40 N CB -1.224 37.226 38.487 -0.061 0.000 1.065 40 N HN 0.999 nan 8.380 nan 0.000 0.556 41 G N -0.578 108.224 108.800 0.003 0.000 2.535 41 G HA2 0.323 4.282 3.960 -0.001 0.000 0.282 41 G HA3 0.323 4.282 3.960 -0.001 0.000 0.282 41 G C 1.123 176.247 174.900 0.374 0.000 1.350 41 G CA 0.467 45.745 45.100 0.297 0.000 1.039 41 G HN 0.096 nan 8.290 nan 0.000 0.509 42 T N 0.192 115.065 114.554 0.532 0.000 2.684 42 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 42 T C 2.653 177.538 174.700 0.308 0.000 1.036 42 T CA 2.169 64.519 62.100 0.416 0.000 1.148 42 T CB -0.548 68.649 68.868 0.549 0.000 0.863 42 T HN 0.481 nan 8.240 nan 0.000 0.436 43 T N 0.991 115.721 114.554 0.294 0.000 2.849 43 T HA -0.023 4.326 4.350 -0.001 0.000 0.270 43 T C 1.943 176.778 174.700 0.224 0.000 1.066 43 T CA 1.184 63.431 62.100 0.244 0.000 1.130 43 T CB -0.488 68.506 68.868 0.211 0.000 0.864 43 T HN 0.516 nan 8.240 nan 0.000 0.481 44 G N 0.721 109.647 108.800 0.209 0.000 3.262 44 G HA2 0.355 4.315 3.960 -0.001 0.000 0.228 44 G HA3 0.355 4.315 3.960 -0.001 0.000 0.228 44 G C 0.537 175.575 174.900 0.230 0.000 1.197 44 G CA -0.446 44.763 45.100 0.183 0.000 0.819 44 G HN 0.549 nan 8.290 nan 0.000 0.531 45 L N -0.720 120.655 121.223 0.253 0.000 3.717 45 L HA -0.258 4.081 4.340 -0.001 0.000 0.414 45 L C 2.270 179.257 176.870 0.195 0.000 1.228 45 L CA -0.076 54.905 54.840 0.234 0.000 0.918 45 L CB -1.968 40.268 42.059 0.294 0.000 1.865 45 L HN 0.368 nan 8.230 nan 0.000 0.922 46 G N 1.522 110.436 108.800 0.190 0.000 2.766 46 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.222 46 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.222 46 G C -0.468 174.526 174.900 0.157 0.000 1.225 46 G CA 1.588 46.792 45.100 0.173 0.000 0.784 46 G HN 0.478 nan 8.290 nan 0.000 0.631 47 P HA 0.141 nan 4.420 nan 0.000 0.230 47 P C 1.405 178.769 177.300 0.108 0.000 1.158 47 P CA 1.433 64.596 63.100 0.105 0.000 0.769 47 P CB -0.017 31.604 31.700 -0.132 0.000 0.807 48 A N -1.004 121.872 122.820 0.094 0.000 2.178 48 A HA 0.135 4.454 4.320 -0.001 0.000 0.211 48 A C 0.983 178.626 177.584 0.099 0.000 1.157 48 A CA 0.159 52.240 52.037 0.073 0.000 0.780 48 A CB -0.727 18.296 19.000 0.039 0.000 0.828 48 A HN 0.134 nan 8.150 nan 0.000 0.476 49 L N 1.564 122.869 121.223 0.136 0.000 2.312 49 L HA 0.298 4.637 4.340 -0.001 0.000 0.281 49 L C 0.897 177.828 176.870 0.103 0.000 1.070 49 L CA -0.598 54.330 54.840 0.145 0.000 0.805 49 L CB 1.502 43.654 42.059 0.155 0.000 1.174 49 L HN 0.342 nan 8.230 nan 0.000 0.434 50 S N 1.961 117.714 115.700 0.087 0.000 2.608 50 S HA 0.088 4.558 4.470 -0.001 0.000 0.261 50 S C 1.030 175.658 174.600 0.047 0.000 1.314 50 S CA -0.505 57.731 58.200 0.059 0.000 0.992 50 S CB 1.104 64.331 63.200 0.046 0.000 0.935 50 S HN 0.734 nan 8.310 nan 0.000 0.564 51 K N 0.507 120.925 120.400 0.029 0.000 2.034 51 K HA -0.230 4.089 4.320 -0.001 0.000 0.214 51 K C 1.190 177.783 176.600 -0.013 0.000 1.051 51 K CA 2.295 58.589 56.287 0.010 0.000 0.931 51 K CB -0.562 31.937 32.500 -0.001 0.000 0.715 51 K HN 0.696 nan 8.250 nan 0.000 0.446 52 D N 0.367 120.754 120.400 -0.023 0.000 2.178 52 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 52 D C 1.743 178.027 176.300 -0.027 0.000 0.974 52 D CA 1.065 55.034 54.000 -0.051 0.000 0.841 52 D CB -0.050 40.727 40.800 -0.039 0.000 0.953 52 D HN 0.413 nan 8.370 nan 0.000 0.478 53 E N 0.569 120.781 120.200 0.020 0.000 2.107 53 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 53 E C 1.989 178.620 176.600 0.052 0.000 0.982 53 E CA 0.632 57.058 56.400 0.043 0.000 0.809 53 E CB 0.156 29.911 29.700 0.092 0.000 0.756 53 E HN 0.225 nan 8.360 nan 0.000 0.459 54 K N 0.642 121.086 120.400 0.073 0.000 2.026 54 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 54 K C 2.295 179.023 176.600 0.213 0.000 1.048 54 K CA 1.297 57.670 56.287 0.142 0.000 0.929 54 K CB -0.160 32.405 32.500 0.107 0.000 0.713 54 K HN -0.021 nan 8.250 nan 0.000 0.439 55 R N 1.140 121.682 120.500 0.070 0.000 2.083 55 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 55 R C 2.083 178.317 176.300 -0.110 0.000 1.137 55 R CA 1.541 57.547 56.100 -0.157 0.000 0.951 55 R CB -0.017 29.949 30.300 -0.558 0.000 0.851 55 R HN 0.113 nan 8.270 nan 0.000 0.434 56 Q N 0.240 120.001 119.800 -0.064 0.000 2.297 56 Q HA -0.055 4.284 4.340 -0.001 0.000 0.204 56 Q C 1.450 177.450 176.000 0.000 0.000 0.962 56 Q CA 0.918 56.703 55.803 -0.029 0.000 0.879 56 Q CB -0.192 28.530 28.738 -0.025 0.000 0.947 56 Q HN 0.425 nan 8.270 nan 0.000 0.462 57 N N 0.600 119.311 118.700 0.019 0.000 2.171 57 N HA -0.097 4.643 4.740 -0.001 0.000 0.184 57 N C 1.712 177.232 175.510 0.016 0.000 1.021 57 N CA 0.480 53.542 53.050 0.020 0.000 0.854 57 N CB -0.252 38.259 38.487 0.041 0.000 0.994 57 N HN 0.137 nan 8.380 nan 0.000 0.426 58 L N 1.416 122.639 121.223 0.000 0.000 2.056 58 L HA -0.039 4.300 4.340 -0.001 0.000 0.207 58 L C 1.607 178.455 176.870 -0.037 0.000 1.078 58 L CA 1.507 56.277 54.840 -0.117 0.000 0.749 58 L CB -0.629 41.136 42.059 -0.491 0.000 0.901 58 L HN 0.087 nan 8.230 nan 0.000 0.433 59 N N 0.020 118.741 118.700 0.036 0.000 2.084 59 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 59 N C 1.834 177.397 175.510 0.088 0.000 1.030 59 N CA 1.584 54.690 53.050 0.093 0.000 0.849 59 N CB -0.504 38.044 38.487 0.102 0.000 1.012 59 N HN 0.503 nan 8.380 nan 0.000 0.423 60 A N 1.166 124.013 122.820 0.046 0.000 1.877 60 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 60 A C 2.374 179.976 177.584 0.031 0.000 1.186 60 A CA 1.072 53.127 52.037 0.029 0.000 0.620 60 A CB -0.814 18.190 19.000 0.007 0.000 0.822 60 A HN 0.239 nan 8.150 nan 0.000 0.443 61 L N -2.398 118.844 121.223 0.031 0.000 2.217 61 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 61 L C 2.461 179.370 176.870 0.064 0.000 1.107 61 L CA 1.012 55.866 54.840 0.023 0.000 0.783 61 L CB -0.465 41.596 42.059 0.003 0.000 0.919 61 L HN 0.532 nan 8.230 nan 0.000 0.442 62 Y N 0.954 121.217 120.300 -0.061 0.000 2.497 62 Y HA -0.207 4.343 4.550 -0.001 0.000 0.292 62 Y C 1.832 177.712 175.900 -0.034 0.000 1.137 62 Y CA 1.067 59.133 58.100 -0.057 0.000 1.285 62 Y CB -0.212 38.202 38.460 -0.077 0.000 0.991 62 Y HN 0.232 nan 8.280 nan 0.000 0.556 63 D N -1.426 118.971 120.400 -0.005 0.000 2.355 63 D HA -0.033 4.606 4.640 -0.001 0.000 0.218 63 D C 1.825 178.078 176.300 -0.078 0.000 1.004 63 D CA 0.628 54.589 54.000 -0.065 0.000 0.880 63 D CB 0.377 41.166 40.800 -0.019 0.000 0.911 63 D HN 0.282 nan 8.370 nan 0.000 0.528 64 V N -1.196 118.679 119.914 -0.065 0.000 3.013 64 V HA 0.150 4.269 4.120 -0.001 0.000 0.238 64 V C 0.912 176.968 176.094 -0.062 0.000 1.161 64 V CA 0.571 62.834 62.300 -0.061 0.000 1.170 64 V CB 1.212 33.004 31.823 -0.052 0.000 0.917 64 V HN 0.103 nan 8.190 nan 0.000 0.478 65 T N -1.342 113.176 114.554 -0.060 0.000 2.792 65 T HA 0.332 4.682 4.350 -0.001 0.000 0.303 65 T C 0.094 174.790 174.700 -0.007 0.000 1.310 65 T CA -0.088 61.987 62.100 -0.040 0.000 1.007 65 T CB 1.565 70.379 68.868 -0.091 0.000 1.335 65 T HN 0.465 nan 8.240 nan 0.000 0.504 66 H N 0.783 119.821 119.070 -0.053 0.000 2.648 66 H HA 0.398 4.954 4.556 -0.001 0.000 0.265 66 H C 0.150 175.496 175.328 0.031 0.000 0.961 66 H CA -0.260 55.797 56.048 0.015 0.000 1.185 66 H CB 0.170 29.931 29.762 -0.002 0.000 1.449 66 H HN 0.240 nan 8.280 nan 0.000 0.523 67 K N 2.023 122.101 120.400 -0.537 0.000 2.480 67 K HA 0.329 4.649 4.320 -0.001 0.000 0.241 67 K C -0.774 175.715 176.600 -0.185 0.000 1.261 67 K CA 0.041 56.103 56.287 -0.375 0.000 1.193 67 K CB -0.091 32.176 32.500 -0.388 0.000 1.598 67 K HN 0.250 nan 8.250 nan 0.000 0.278 68 L N 2.220 123.372 121.223 -0.119 0.000 2.365 68 L HA 0.544 4.884 4.340 -0.001 0.000 0.273 68 L C -0.357 176.434 176.870 -0.131 0.000 1.000 68 L CA -0.907 53.870 54.840 -0.104 0.000 0.819 68 L CB 1.771 43.789 42.059 -0.068 0.000 1.284 68 L HN 0.200 nan 8.230 nan 0.000 0.418 69 I N 2.942 123.422 120.570 -0.151 0.000 2.355 69 I HA 0.233 4.402 4.170 -0.001 0.000 0.288 69 I C -0.869 175.136 176.117 -0.187 0.000 0.999 69 I CA -0.381 60.799 61.300 -0.199 0.000 1.163 69 I CB 1.620 39.473 38.000 -0.245 0.000 1.316 69 I HN 0.395 nan 8.210 nan 0.000 0.454 70 F N 7.087 126.861 119.950 -0.293 0.000 2.335 70 F HA 0.275 4.802 4.527 -0.001 0.000 0.365 70 F C 0.333 175.985 175.800 -0.246 0.000 1.122 70 F CA -0.391 57.447 58.000 -0.269 0.000 1.151 70 F CB 0.500 39.389 39.000 -0.186 0.000 1.282 70 F HN 0.421 nan 8.300 nan 0.000 0.513 71 Q N 4.923 124.375 119.800 -0.580 0.000 2.286 71 Q HA 0.336 4.675 4.340 -0.001 0.000 0.257 71 Q C -0.028 175.596 176.000 -0.627 0.000 0.941 71 Q CA 0.022 55.517 55.803 -0.513 0.000 0.912 71 Q CB 1.638 30.070 28.738 -0.511 0.000 1.192 71 Q HN 0.704 nan 8.270 nan 0.000 0.410 72 V N 1.270 120.901 119.914 -0.471 0.000 3.111 72 V HA 0.493 4.612 4.120 -0.001 0.000 0.343 72 V C 0.517 176.496 176.094 -0.190 0.000 1.417 72 V CA -0.047 61.988 62.300 -0.442 0.000 1.142 72 V CB 0.414 31.947 31.823 -0.484 0.000 1.114 72 V HN 0.599 nan 8.190 nan 0.000 0.520 73 G N 1.360 110.046 108.800 -0.190 0.000 2.398 73 G HA2 0.506 4.465 3.960 -0.001 0.000 0.246 73 G HA3 0.506 4.465 3.960 -0.001 0.000 0.246 73 G C -0.013 174.928 174.900 0.070 0.000 1.289 73 G CA 0.831 45.837 45.100 -0.157 0.000 0.869 73 G HN 1.345 nan 8.290 nan 0.000 0.543 74 S N 0.804 116.627 115.700 0.205 0.000 2.643 74 S HA 0.372 4.841 4.470 -0.001 0.000 0.270 74 S C -0.024 174.707 174.600 0.218 0.000 1.166 74 S CA -0.907 57.451 58.200 0.262 0.000 0.815 74 S CB 0.979 64.268 63.200 0.149 0.000 1.139 74 S HN 0.418 nan 8.310 nan 0.000 0.472 75 L N 1.303 122.597 121.223 0.118 0.000 2.688 75 L HA 0.435 4.774 4.340 -0.001 0.000 0.234 75 L C 0.295 177.192 176.870 0.044 0.000 1.192 75 L CA 0.020 54.870 54.840 0.015 0.000 0.984 75 L CB -0.568 41.449 42.059 -0.071 0.000 1.232 75 L HN 0.632 nan 8.230 nan 0.000 0.465 76 N N 0.252 118.995 118.700 0.071 0.000 2.577 76 N HA 0.099 4.838 4.740 -0.001 0.000 0.275 76 N C 0.323 175.869 175.510 0.060 0.000 1.091 76 N CA -0.426 52.651 53.050 0.046 0.000 0.843 76 N CB 1.364 39.870 38.487 0.031 0.000 1.295 76 N HN -0.079 nan 8.380 nan 0.000 0.530 77 L N 4.229 125.488 121.223 0.060 0.000 2.127 77 L HA -0.006 4.333 4.340 -0.001 0.000 0.211 77 L C 1.346 178.210 176.870 -0.011 0.000 1.089 77 L CA 1.810 56.669 54.840 0.033 0.000 0.757 77 L CB -0.672 41.390 42.059 0.005 0.000 0.899 77 L HN 0.631 nan 8.230 nan 0.000 0.434 78 N N -0.720 117.976 118.700 -0.006 0.000 2.094 78 N HA -0.217 4.522 4.740 -0.001 0.000 0.191 78 N C 1.213 176.724 175.510 0.001 0.000 1.023 78 N CA 1.433 54.479 53.050 -0.007 0.000 0.857 78 N CB -0.131 38.353 38.487 -0.005 0.000 1.013 78 N HN 0.426 nan 8.380 nan 0.000 0.426 79 D N 0.257 120.664 120.400 0.011 0.000 2.149 79 D HA -0.056 4.583 4.640 -0.001 0.000 0.201 79 D C 2.063 178.369 176.300 0.011 0.000 0.972 79 D CA 0.525 54.535 54.000 0.015 0.000 0.835 79 D CB -0.259 40.556 40.800 0.024 0.000 0.966 79 D HN 0.055 nan 8.370 nan 0.000 0.476 80 V N 1.206 121.122 119.914 0.003 0.000 2.358 80 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 80 V C 2.463 178.536 176.094 -0.036 0.000 1.047 80 V CA 1.129 63.410 62.300 -0.032 0.000 1.035 80 V CB -0.303 31.480 31.823 -0.067 0.000 0.658 80 V HN 0.204 nan 8.190 nan 0.000 0.452 81 M N -0.413 119.167 119.600 -0.034 0.000 2.117 81 M HA -0.169 4.310 4.480 -0.001 0.000 0.262 81 M C 2.197 178.517 176.300 0.033 0.000 1.065 81 M CA 1.709 57.000 55.300 -0.015 0.000 1.114 81 M CB -1.117 31.468 32.600 -0.024 0.000 1.361 81 M HN 0.527 nan 8.290 nan 0.000 0.408 82 E N 0.787 121.010 120.200 0.038 0.000 2.051 82 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 82 E C 2.134 178.814 176.600 0.134 0.000 0.991 82 E CA 1.054 57.494 56.400 0.066 0.000 0.799 82 E CB -0.015 29.708 29.700 0.038 0.000 0.748 82 E HN 0.454 nan 8.360 nan 0.000 0.449 83 L N 0.387 121.689 121.223 0.133 0.000 2.083 83 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 83 L C 2.568 179.665 176.870 0.378 0.000 1.083 83 L CA 0.683 55.687 54.840 0.273 0.000 0.752 83 L CB -0.351 41.795 42.059 0.146 0.000 0.899 83 L HN 0.132 nan 8.230 nan 0.000 0.433 84 V N 0.096 120.127 119.914 0.194 0.000 2.295 84 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 84 V C 2.455 178.654 176.094 0.174 0.000 1.049 84 V CA 1.823 64.227 62.300 0.174 0.000 1.024 84 V CB -0.498 31.371 31.823 0.077 0.000 0.648 84 V HN 0.433 nan 8.190 nan 0.000 0.447 85 K N -0.569 119.917 120.400 0.144 0.000 2.097 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 85 K C 2.065 178.747 176.600 0.136 0.000 1.049 85 K CA 1.807 58.161 56.287 0.112 0.000 0.933 85 K CB -0.381 32.172 32.500 0.089 0.000 0.717 85 K HN 0.498 nan 8.250 nan 0.000 0.442 86 F N 2.154 122.137 119.950 0.054 0.000 2.102 86 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 86 F C 2.275 178.066 175.800 -0.015 0.000 1.105 86 F CA 1.929 59.941 58.000 0.020 0.000 1.239 86 F CB -0.583 38.436 39.000 0.033 0.000 0.991 86 F HN -0.009 nan 8.300 nan 0.000 0.474 87 S N -0.002 115.563 115.700 -0.225 0.000 2.481 87 S HA -0.134 4.335 4.470 -0.001 0.000 0.231 87 S C 1.686 176.245 174.600 -0.069 0.000 0.996 87 S CA 0.852 58.828 58.200 -0.374 0.000 0.942 87 S CB -0.839 62.356 63.200 -0.009 0.000 0.768 87 S HN 0.456 nan 8.310 nan 0.000 0.520 88 N N 2.126 120.848 118.700 0.037 0.000 2.272 88 N HA -0.054 4.685 4.740 -0.001 0.000 0.185 88 N C 1.016 176.495 175.510 -0.052 0.000 1.014 88 N CA 1.095 54.171 53.050 0.044 0.000 0.870 88 N CB -0.276 38.218 38.487 0.013 0.000 0.975 88 N HN 0.547 nan 8.380 nan 0.000 0.433 89 E N -0.161 119.966 120.200 -0.121 0.000 2.437 89 E HA 0.149 4.498 4.350 -0.001 0.000 0.189 89 E C 0.126 176.617 176.600 -0.180 0.000 1.054 89 E CA 0.119 56.439 56.400 -0.134 0.000 0.874 89 E CB 0.121 29.743 29.700 -0.131 0.000 1.011 89 E HN 0.416 nan 8.360 nan 0.000 0.474 90 M N 0.232 119.714 119.600 -0.195 0.000 2.464 90 M HA 0.240 4.719 4.480 -0.001 0.000 0.308 90 M C -0.487 175.798 176.300 -0.025 0.000 1.127 90 M CA -0.853 54.260 55.300 -0.312 0.000 0.913 90 M CB 2.105 34.220 32.600 -0.809 0.000 1.689 90 M HN -0.329 nan 8.290 nan 0.000 0.445 91 D N 3.829 124.301 120.400 0.119 0.000 2.563 91 D HA 0.384 5.023 4.640 -0.001 0.000 0.222 91 D C -0.787 175.691 176.300 0.297 0.000 1.145 91 D CA -0.072 54.077 54.000 0.248 0.000 1.001 91 D CB -0.151 40.780 40.800 0.218 0.000 1.049 91 D HN 0.532 nan 8.370 nan 0.000 0.515 92 I N -2.226 118.448 120.570 0.174 0.000 3.133 92 I HA 0.316 4.486 4.170 -0.001 0.000 0.311 92 I C 0.518 176.677 176.117 0.070 0.000 1.072 92 I CA -1.031 60.298 61.300 0.048 0.000 1.015 92 I CB 1.116 38.996 38.000 -0.200 0.000 1.233 92 I HN -0.181 nan 8.210 nan 0.000 0.473 93 L N 1.649 122.888 121.223 0.025 0.000 2.093 93 L HA 0.344 4.683 4.340 -0.001 0.000 0.208 93 L C 1.049 178.010 176.870 0.151 0.000 1.085 93 L CA 1.522 56.413 54.840 0.085 0.000 0.755 93 L CB -1.100 40.957 42.059 -0.004 0.000 0.904 93 L HN 1.000 nan 8.230 nan 0.000 0.435 94 G N -2.574 106.226 108.800 -0.001 0.000 2.349 94 G HA2 0.424 4.384 3.960 -0.001 0.000 0.294 94 G HA3 0.424 4.384 3.960 -0.001 0.000 0.294 94 G C -2.081 172.832 174.900 0.021 0.000 1.380 94 G CA -0.004 45.177 45.100 0.136 0.000 0.811 94 G HN -0.158 nan 8.290 nan 0.000 0.519 95 V N -0.472 119.550 119.914 0.181 0.000 2.769 95 V HA 0.907 5.027 4.120 -0.001 0.000 0.312 95 V C -0.215 176.005 176.094 0.211 0.000 1.061 95 V CA 0.153 62.537 62.300 0.140 0.000 0.931 95 V CB 1.848 33.760 31.823 0.148 0.000 1.010 95 V HN 1.480 nan 8.190 nan 0.000 0.433 96 S N 3.679 119.447 115.700 0.114 0.000 2.618 96 S HA 0.857 5.327 4.470 -0.001 0.000 0.277 96 S C -1.088 173.614 174.600 0.169 0.000 1.138 96 S CA -0.005 58.341 58.200 0.242 0.000 0.844 96 S CB 1.993 65.407 63.200 0.357 0.000 1.127 96 S HN 1.397 nan 8.310 nan 0.000 0.474 97 S N 0.771 116.680 115.700 0.348 0.000 2.542 97 S HA 0.510 4.979 4.470 -0.001 0.000 0.276 97 S C -1.258 173.636 174.600 0.490 0.000 1.148 97 S CA -0.707 57.659 58.200 0.276 0.000 0.886 97 S CB 0.501 63.818 63.200 0.196 0.000 1.109 97 S HN 0.976 nan 8.310 nan 0.000 0.458 98 H N 1.144 120.500 119.070 0.476 0.000 2.534 98 H HA 0.753 5.308 4.556 -0.001 0.000 0.364 98 H C 0.778 176.269 175.328 0.272 0.000 1.328 98 H CA -0.177 56.070 56.048 0.331 0.000 1.415 98 H CB 0.102 29.887 29.762 0.037 0.000 1.573 98 H HN 0.566 nan 8.280 nan 0.000 0.601 99 S N -0.120 115.848 115.700 0.446 0.000 2.624 99 S HA 0.317 4.786 4.470 -0.001 0.000 0.263 99 S C -2.443 172.208 174.600 0.085 0.000 1.287 99 S CA -1.258 57.053 58.200 0.185 0.000 0.990 99 S CB 0.326 63.691 63.200 0.276 0.000 0.950 99 S HN 0.601 nan 8.310 nan 0.000 0.561 100 P HA 0.208 nan 4.420 nan 0.000 0.267 100 P C -0.875 176.569 177.300 0.240 0.000 1.201 100 P CA 0.184 63.204 63.100 -0.132 0.000 0.775 100 P CB -0.038 31.488 31.700 -0.291 0.000 0.854 101 Y N 0.142 120.549 120.300 0.180 0.000 2.805 101 Y HA 0.480 5.030 4.550 -0.001 0.000 0.323 101 Y C 1.037 177.099 175.900 0.270 0.000 1.279 101 Y CA -1.281 56.949 58.100 0.217 0.000 1.103 101 Y CB -0.132 38.371 38.460 0.072 0.000 1.324 101 Y HN 0.499 nan 8.280 nan 0.000 0.498 102 Y N -0.404 119.954 120.300 0.097 0.000 2.728 102 Y HA -0.396 4.153 4.550 -0.001 0.000 0.481 102 Y C -0.373 175.415 175.900 -0.188 0.000 1.108 102 Y CA 1.189 59.193 58.100 -0.160 0.000 2.921 102 Y CB -1.697 36.485 38.460 -0.464 0.000 1.016 102 Y HN 0.581 nan 8.280 nan 0.000 0.580 103 F N 5.380 125.441 119.950 0.185 0.000 2.571 103 F HA 0.279 4.805 4.527 -0.001 0.000 0.384 103 F C -1.561 174.297 175.800 0.096 0.000 1.058 103 F CA -1.041 57.028 58.000 0.115 0.000 1.200 103 F CB -0.145 38.950 39.000 0.160 0.000 1.077 103 F HN -0.035 nan 8.300 nan 0.000 0.558 104 P HA 0.302 nan 4.420 nan 0.000 0.280 104 P C -0.447 176.939 177.300 0.144 0.000 1.272 104 P CA -0.565 62.573 63.100 0.064 0.000 0.819 104 P CB 0.937 32.593 31.700 -0.073 0.000 1.122 105 R N -1.569 119.000 120.500 0.114 0.000 3.863 105 R HA -0.147 4.192 4.340 -0.001 0.000 0.313 105 R C -0.146 176.183 176.300 0.048 0.000 1.202 105 R CA 0.204 56.352 56.100 0.081 0.000 0.852 105 R CB -2.387 27.924 30.300 0.019 0.000 1.292 105 R HN 0.467 nan 8.270 nan 0.000 0.519 106 L N 1.761 123.059 121.223 0.125 0.000 2.410 106 L HA 0.228 4.567 4.340 -0.001 0.000 0.273 106 L C -1.529 175.154 176.870 -0.312 0.000 1.152 106 L CA -1.780 52.939 54.840 -0.201 0.000 0.855 106 L CB 0.222 42.177 42.059 -0.175 0.000 1.129 106 L HN -0.210 nan 8.230 nan 0.000 0.463 107 P HA -0.004 nan 4.420 nan 0.000 0.269 107 P C 0.468 177.643 177.300 -0.208 0.000 1.209 107 P CA -0.246 62.621 63.100 -0.389 0.000 0.776 107 P CB 0.646 32.053 31.700 -0.487 0.000 0.876 108 E N 2.424 122.597 120.200 -0.044 0.000 2.130 108 E HA -0.283 4.067 4.350 -0.001 0.000 0.196 108 E C 1.476 178.133 176.600 0.096 0.000 0.998 108 E CA 1.569 57.990 56.400 0.035 0.000 0.806 108 E CB -0.029 29.711 29.700 0.067 0.000 0.738 108 E HN 0.454 nan 8.360 nan 0.000 0.459 109 K N -0.450 120.026 120.400 0.126 0.000 2.152 109 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 109 K C 1.776 178.561 176.600 0.308 0.000 1.048 109 K CA 1.523 57.932 56.287 0.203 0.000 0.933 109 K CB -0.402 32.220 32.500 0.204 0.000 0.721 109 K HN 0.057 nan 8.250 nan 0.000 0.447 110 F N 1.422 121.370 119.950 -0.003 0.000 2.171 110 F HA -0.060 4.466 4.527 -0.001 0.000 0.300 110 F C 1.934 177.736 175.800 0.004 0.000 1.090 110 F CA 0.560 58.548 58.000 -0.020 0.000 1.293 110 F CB -0.615 38.337 39.000 -0.080 0.000 1.013 110 F HN -0.088 nan 8.300 nan 0.000 0.486 111 L N -0.157 121.180 121.223 0.189 0.000 2.093 111 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 111 L C 2.595 179.654 176.870 0.316 0.000 1.085 111 L CA 1.746 56.690 54.840 0.175 0.000 0.755 111 L CB -1.779 40.352 42.059 0.118 0.000 0.904 111 L HN 0.089 nan 8.230 nan 0.000 0.435 112 A N -0.629 122.340 122.820 0.249 0.000 1.873 112 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 112 A C 2.354 180.065 177.584 0.212 0.000 1.186 112 A CA 1.572 53.750 52.037 0.236 0.000 0.616 112 A CB -0.387 18.709 19.000 0.160 0.000 0.823 112 A HN 0.362 nan 8.150 nan 0.000 0.442 113 K N -1.701 118.793 120.400 0.156 0.000 2.097 113 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 113 K C 1.940 178.588 176.600 0.081 0.000 1.049 113 K CA 1.601 57.940 56.287 0.085 0.000 0.933 113 K CB -0.398 32.111 32.500 0.014 0.000 0.717 113 K HN 0.600 nan 8.250 nan 0.000 0.442 114 Y N 0.571 120.854 120.300 -0.029 0.000 2.081 114 Y HA -0.337 4.212 4.550 -0.001 0.000 0.280 114 Y C 1.896 177.723 175.900 -0.121 0.000 1.163 114 Y CA 1.684 59.709 58.100 -0.124 0.000 1.135 114 Y CB -0.399 37.930 38.460 -0.218 0.000 0.970 114 Y HN 0.022 nan 8.280 nan 0.000 0.498 115 Y N 0.513 120.880 120.300 0.111 0.000 2.263 115 Y HA -0.145 4.405 4.550 -0.001 0.000 0.292 115 Y C 2.431 178.316 175.900 -0.026 0.000 1.130 115 Y CA 1.746 59.858 58.100 0.021 0.000 1.179 115 Y CB -0.571 37.966 38.460 0.128 0.000 0.998 115 Y HN 0.219 nan 8.280 nan 0.000 0.532 116 E N -0.241 120.045 120.200 0.144 0.000 2.160 116 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 116 E C 1.907 178.515 176.600 0.013 0.000 0.991 116 E CA 1.391 57.834 56.400 0.072 0.000 0.810 116 E CB -0.039 29.697 29.700 0.060 0.000 0.742 116 E HN 0.341 nan 8.360 nan 0.000 0.466 117 E N 0.805 120.982 120.200 -0.039 0.000 2.107 117 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 117 E C 1.809 178.355 176.600 -0.089 0.000 0.982 117 E CA 0.699 57.053 56.400 -0.076 0.000 0.809 117 E CB -0.032 29.597 29.700 -0.118 0.000 0.756 117 E HN 0.229 nan 8.360 nan 0.000 0.459 118 I N 0.158 120.647 120.570 -0.135 0.000 2.226 118 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 118 I C 2.261 178.375 176.117 -0.004 0.000 1.100 118 I CA 1.127 62.368 61.300 -0.098 0.000 1.374 118 I CB -0.355 37.571 38.000 -0.123 0.000 1.057 118 I HN 0.150 nan 8.210 nan 0.000 0.413 119 A N 0.466 123.303 122.820 0.028 0.000 1.969 119 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 119 A C 2.421 180.019 177.584 0.024 0.000 1.169 119 A CA 1.320 53.383 52.037 0.043 0.000 0.635 119 A CB -0.581 18.451 19.000 0.053 0.000 0.810 119 A HN 0.325 nan 8.150 nan 0.000 0.445 120 R N -0.731 119.775 120.500 0.010 0.000 2.148 120 R HA -0.037 4.302 4.340 -0.001 0.000 0.227 120 R C 1.326 177.628 176.300 0.003 0.000 1.103 120 R CA 1.354 57.456 56.100 0.004 0.000 0.983 120 R CB -0.082 30.216 30.300 -0.004 0.000 0.874 120 R HN 0.458 nan 8.270 nan 0.000 0.451 121 I N -0.565 120.006 120.570 0.003 0.000 3.526 121 I HA 0.022 4.191 4.170 -0.001 0.000 0.294 121 I C 0.862 176.994 176.117 0.024 0.000 1.229 121 I CA 0.299 61.603 61.300 0.008 0.000 1.408 121 I CB -0.146 37.855 38.000 0.001 0.000 1.127 121 I HN -0.017 nan 8.210 nan 0.000 0.439 122 S N 1.417 117.140 115.700 0.039 0.000 2.549 122 S HA 0.080 4.549 4.470 -0.001 0.000 0.279 122 S C 1.251 175.879 174.600 0.045 0.000 1.321 122 S CA 0.014 58.257 58.200 0.072 0.000 1.054 122 S CB 0.574 63.840 63.200 0.109 0.000 0.899 122 S HN 0.374 nan 8.310 nan 0.000 0.497 123 S N 3.856 119.564 115.700 0.014 0.000 2.557 123 S HA 0.260 4.729 4.470 -0.001 0.000 0.223 123 S C 0.360 174.876 174.600 -0.139 0.000 0.969 123 S CA -0.432 57.725 58.200 -0.072 0.000 0.927 123 S CB -0.199 62.923 63.200 -0.129 0.000 0.806 123 S HN 0.795 nan 8.310 nan 0.000 0.489 124 H N 1.308 120.406 119.070 0.047 0.000 2.595 124 H HA 0.494 5.049 4.556 -0.001 0.000 0.346 124 H C -0.063 175.320 175.328 0.091 0.000 1.181 124 H CA -0.614 55.478 56.048 0.074 0.000 1.242 124 H CB 1.599 31.418 29.762 0.095 0.000 1.652 124 H HN 0.173 nan 8.280 nan 0.000 0.548 125 S N 1.248 117.115 115.700 0.279 0.000 2.560 125 S HA 0.021 4.490 4.470 -0.001 0.000 0.284 125 S C 0.135 174.857 174.600 0.204 0.000 1.327 125 S CA -0.433 57.873 58.200 0.177 0.000 1.055 125 S CB 0.207 63.514 63.200 0.178 0.000 0.868 125 S HN 0.237 nan 8.310 nan 0.000 0.506 126 L N 3.965 125.230 121.223 0.071 0.000 2.289 126 L HA 0.480 4.819 4.340 -0.001 0.000 0.285 126 L C -1.491 175.373 176.870 -0.010 0.000 1.049 126 L CA -0.221 54.684 54.840 0.108 0.000 0.804 126 L CB 0.205 42.310 42.059 0.077 0.000 1.195 126 L HN 0.581 nan 8.230 nan 0.000 0.428 127 Y N 5.633 126.013 120.300 0.134 0.000 2.328 127 Y HA 0.474 5.024 4.550 -0.001 0.000 0.333 127 Y C -0.104 175.904 175.900 0.180 0.000 0.958 127 Y CA -0.954 57.233 58.100 0.145 0.000 1.167 127 Y CB 1.401 39.971 38.460 0.184 0.000 1.151 127 Y HN 0.329 nan 8.280 nan 0.000 0.470 128 I N 4.492 125.177 120.570 0.192 0.000 2.371 128 I HA -0.008 4.161 4.170 -0.001 0.000 0.290 128 I C -0.507 175.794 176.117 0.306 0.000 1.028 128 I CA -0.785 60.607 61.300 0.154 0.000 1.345 128 I CB 0.326 38.249 38.000 -0.129 0.000 1.407 128 I HN 0.522 nan 8.210 nan 0.000 0.501 129 Y N 7.134 127.606 120.300 0.286 0.000 2.491 129 Y HA 0.356 4.905 4.550 -0.001 0.000 0.334 129 Y C -0.193 175.894 175.900 0.311 0.000 0.969 129 Y CA -1.623 56.651 58.100 0.288 0.000 1.241 129 Y CB 0.519 39.241 38.460 0.436 0.000 1.105 129 Y HN 0.570 nan 8.280 nan 0.000 0.503 130 N N 4.975 123.853 118.700 0.296 0.000 2.426 130 N HA 0.176 4.915 4.740 -0.001 0.000 0.257 130 N C -1.907 173.684 175.510 0.134 0.000 1.002 130 N CA -0.078 53.097 53.050 0.209 0.000 0.942 130 N CB 0.250 38.897 38.487 0.268 0.000 1.112 130 N HN 0.486 nan 8.380 nan 0.000 0.499 131 Y N 6.365 126.602 120.300 -0.105 0.000 2.529 131 Y HA 0.400 4.949 4.550 -0.001 0.000 0.319 131 Y C -2.173 173.672 175.900 -0.092 0.000 1.063 131 Y CA -2.302 55.707 58.100 -0.152 0.000 1.178 131 Y CB 0.869 39.097 38.460 -0.386 0.000 1.123 131 Y HN 0.552 nan 8.280 nan 0.000 0.625 132 P HA -0.240 nan 4.420 nan 0.000 0.216 132 P C 1.479 178.771 177.300 -0.013 0.000 1.154 132 P CA 2.730 65.867 63.100 0.061 0.000 0.865 132 P CB 0.251 31.961 31.700 0.017 0.000 0.789 133 A N -0.916 121.930 122.820 0.042 0.000 2.067 133 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 133 A C 2.203 179.625 177.584 -0.269 0.000 1.158 133 A CA 1.905 53.912 52.037 -0.050 0.000 0.661 133 A CB -1.200 17.859 19.000 0.098 0.000 0.801 133 A HN 0.245 nan 8.150 nan 0.000 0.452 134 A N -0.897 121.577 122.820 -0.577 0.000 1.924 134 A HA 0.107 4.426 4.320 -0.001 0.000 0.211 134 A C 2.322 179.689 177.584 -0.362 0.000 1.198 134 A CA 1.846 53.470 52.037 -0.688 0.000 0.657 134 A CB -0.748 17.465 19.000 -1.312 0.000 0.852 134 A HN 0.663 nan 8.150 nan 0.000 0.454 135 T N -4.850 109.560 114.554 -0.241 0.000 3.051 135 T HA 0.385 4.734 4.350 -0.001 0.000 0.255 135 T C 1.489 176.205 174.700 0.028 0.000 1.085 135 T CA 1.297 63.393 62.100 -0.006 0.000 1.109 135 T CB 0.156 69.098 68.868 0.123 0.000 0.921 135 T HN 1.695 nan 8.240 nan 0.000 0.488 136 G N 0.351 109.083 108.800 -0.114 0.000 2.157 136 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.248 136 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.248 136 G C -0.238 174.336 174.900 -0.543 0.000 0.979 136 G CA 0.194 45.103 45.100 -0.319 0.000 0.650 136 G HN 0.642 nan 8.290 nan 0.000 0.529 137 Y N -0.064 120.258 120.300 0.037 0.000 2.477 137 Y HA 0.616 5.165 4.550 -0.001 0.000 0.347 137 Y C -0.457 175.501 175.900 0.096 0.000 0.981 137 Y CA -1.330 56.812 58.100 0.070 0.000 1.033 137 Y CB 2.101 40.620 38.460 0.098 0.000 1.245 137 Y HN 0.076 nan 8.280 nan 0.000 0.455 138 D N 2.287 122.843 120.400 0.261 0.000 2.256 138 D HA 0.418 5.057 4.640 -0.001 0.000 0.240 138 D C -0.860 175.611 176.300 0.284 0.000 1.062 138 D CA -0.288 53.858 54.000 0.245 0.000 0.832 138 D CB 0.971 41.891 40.800 0.199 0.000 1.135 138 D HN 0.447 nan 8.370 nan 0.000 0.484 139 I N 6.185 126.939 120.570 0.307 0.000 2.322 139 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 139 I C -1.806 174.477 176.117 0.277 0.000 1.060 139 I CA -1.527 59.930 61.300 0.260 0.000 1.309 139 I CB 0.904 39.020 38.000 0.195 0.000 1.415 139 I HN 0.219 nan 8.210 nan 0.000 0.492 140 P HA 0.294 nan 4.420 nan 0.000 0.279 140 P C -2.362 175.023 177.300 0.142 0.000 1.252 140 P CA -1.948 61.239 63.100 0.145 0.000 0.811 140 P CB 0.685 32.442 31.700 0.095 0.000 1.035 141 P HA -0.172 nan 4.420 nan 0.000 0.218 141 P C 1.598 178.935 177.300 0.062 0.000 1.146 141 P CA 1.667 64.832 63.100 0.108 0.000 0.813 141 P CB -0.296 31.434 31.700 0.051 0.000 0.778 142 S N -0.236 115.495 115.700 0.051 0.000 2.368 142 S HA -0.219 4.250 4.470 -0.001 0.000 0.226 142 S C 1.868 176.499 174.600 0.050 0.000 1.044 142 S CA 1.485 59.712 58.200 0.044 0.000 1.062 142 S CB -1.261 61.967 63.200 0.047 0.000 0.931 142 S HN 0.186 nan 8.310 nan 0.000 0.440 143 I N 1.250 121.859 120.570 0.064 0.000 2.252 143 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 143 I C 1.941 178.081 176.117 0.037 0.000 1.102 143 I CA 1.061 62.400 61.300 0.066 0.000 1.385 143 I CB -0.417 37.637 38.000 0.090 0.000 1.064 143 I HN 0.219 nan 8.210 nan 0.000 0.414 144 L N 0.395 121.630 121.223 0.021 0.000 2.376 144 L HA -0.131 4.208 4.340 -0.001 0.000 0.219 144 L C 2.264 179.133 176.870 -0.002 0.000 1.133 144 L CA 0.984 55.815 54.840 -0.015 0.000 0.816 144 L CB -0.556 41.488 42.059 -0.025 0.000 0.933 144 L HN 0.193 nan 8.230 nan 0.000 0.449 145 K N -0.164 120.245 120.400 0.015 0.000 2.283 145 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 145 K C 2.089 178.696 176.600 0.011 0.000 1.048 145 K CA 1.158 57.452 56.287 0.011 0.000 0.948 145 K CB 0.011 32.521 32.500 0.016 0.000 0.742 145 K HN 0.195 nan 8.250 nan 0.000 0.458 146 S N 0.599 116.310 115.700 0.017 0.000 2.470 146 S HA 0.086 4.555 4.470 -0.001 0.000 0.225 146 S C 0.683 175.294 174.600 0.018 0.000 1.006 146 S CA 0.308 58.521 58.200 0.021 0.000 0.934 146 S CB 0.073 63.293 63.200 0.034 0.000 0.778 146 S HN 0.104 nan 8.310 nan 0.000 0.517 147 L N 2.508 123.738 121.223 0.012 0.000 2.360 147 L HA 0.375 4.715 4.340 -0.001 0.000 0.271 147 L C -2.204 174.662 176.870 -0.006 0.000 1.057 147 L CA -2.215 52.631 54.840 0.010 0.000 0.803 147 L CB 0.496 42.558 42.059 0.005 0.000 1.207 147 L HN -0.122 nan 8.230 nan 0.000 0.445 148 P HA 0.118 nan 4.420 nan 0.000 0.214 148 P C -0.528 176.752 177.300 -0.033 0.000 1.826 148 P CA -0.147 62.945 63.100 -0.013 0.000 0.977 148 P CB 0.087 31.787 31.700 -0.000 0.000 1.930 149 V N 2.718 122.598 119.914 -0.057 0.000 2.521 149 V HA 0.044 4.163 4.120 -0.001 0.000 0.286 149 V C 1.895 177.902 176.094 -0.144 0.000 1.034 149 V CA 0.364 62.602 62.300 -0.103 0.000 1.045 149 V CB 1.292 33.044 31.823 -0.118 0.000 0.974 149 V HN 0.320 nan 8.190 nan 0.000 0.480 150 K N 3.305 123.560 120.400 -0.241 0.000 2.244 150 K HA 0.298 4.617 4.320 -0.001 0.000 0.200 150 K C 0.712 177.078 176.600 -0.389 0.000 1.052 150 K CA 0.858 56.969 56.287 -0.294 0.000 0.980 150 K CB 0.520 32.825 32.500 -0.325 0.000 0.838 150 K HN 0.846 nan 8.250 nan 0.000 0.481 151 G N 0.566 109.014 108.800 -0.586 0.000 2.690 151 G HA2 0.595 4.554 3.960 -0.001 0.000 0.291 151 G HA3 0.595 4.554 3.960 -0.001 0.000 0.291 151 G C -1.581 173.258 174.900 -0.102 0.000 1.403 151 G CA -0.776 44.127 45.100 -0.329 0.000 0.864 151 G HN 0.099 nan 8.290 nan 0.000 0.480 152 I N 0.620 121.215 120.570 0.040 0.000 2.512 152 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 152 I C -0.374 175.832 176.117 0.150 0.000 1.069 152 I CA -0.757 60.538 61.300 -0.009 0.000 1.056 152 I CB 2.521 40.310 38.000 -0.352 0.000 1.229 152 I HN 0.357 nan 8.210 nan 0.000 0.429 153 K N 4.829 125.325 120.400 0.160 0.000 2.234 153 K HA 0.283 4.602 4.320 -0.001 0.000 0.277 153 K C -1.138 175.564 176.600 0.169 0.000 1.038 153 K CA -0.334 56.017 56.287 0.107 0.000 0.888 153 K CB 1.063 33.451 32.500 -0.188 0.000 1.091 153 K HN 0.465 nan 8.250 nan 0.000 0.467 154 D N 3.345 123.837 120.400 0.154 0.000 2.461 154 D HA 0.143 4.783 4.640 -0.001 0.000 0.240 154 D C -1.151 175.212 176.300 0.104 0.000 1.094 154 D CA -0.295 53.825 54.000 0.200 0.000 0.868 154 D CB 1.227 42.232 40.800 0.342 0.000 1.062 154 D HN 0.351 nan 8.370 nan 0.000 0.530 155 T N 4.628 119.189 114.554 0.011 0.000 2.863 155 T HA 0.309 4.658 4.350 -0.001 0.000 0.299 155 T C -0.251 174.377 174.700 -0.121 0.000 0.973 155 T CA -0.504 61.487 62.100 -0.182 0.000 0.994 155 T CB -0.160 68.324 68.868 -0.639 0.000 0.961 155 T HN 0.267 nan 8.240 nan 0.000 0.552 156 N N 1.630 120.302 118.700 -0.047 0.000 2.367 156 N HA 0.116 4.856 4.740 -0.001 0.000 0.278 156 N C 0.154 175.653 175.510 -0.019 0.000 1.117 156 N CA -0.488 52.536 53.050 -0.042 0.000 0.867 156 N CB 2.049 40.494 38.487 -0.070 0.000 1.649 156 N HN 0.177 nan 8.380 nan 0.000 0.479 157 Q N 0.153 119.939 119.800 -0.023 0.000 2.451 157 Q HA 0.028 4.367 4.340 -0.001 0.000 0.206 157 Q C -0.574 175.417 176.000 -0.014 0.000 0.947 157 Q CA 0.631 56.427 55.803 -0.011 0.000 0.937 157 Q CB 0.018 28.751 28.738 -0.008 0.000 1.025 157 Q HN 0.485 nan 8.270 nan 0.000 0.511 158 D N 0.634 121.026 120.400 -0.013 0.000 2.428 158 D HA 0.037 4.676 4.640 -0.001 0.000 0.221 158 D C 0.800 177.120 176.300 0.032 0.000 1.123 158 D CA -0.275 53.724 54.000 -0.000 0.000 0.869 158 D CB 0.696 41.502 40.800 0.010 0.000 1.032 158 D HN -0.089 nan 8.370 nan 0.000 0.506 159 L N 4.314 125.535 121.223 -0.004 0.000 2.191 159 L HA -0.055 4.284 4.340 -0.001 0.000 0.212 159 L C 2.165 179.044 176.870 0.016 0.000 1.103 159 L CA 1.687 56.532 54.840 0.008 0.000 0.769 159 L CB -0.570 41.460 42.059 -0.048 0.000 0.908 159 L HN 0.539 nan 8.230 nan 0.000 0.438 160 A N -1.785 121.034 122.820 -0.002 0.000 1.972 160 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 160 A C 2.347 179.918 177.584 -0.022 0.000 1.169 160 A CA 1.660 53.688 52.037 -0.016 0.000 0.635 160 A CB -0.903 18.083 19.000 -0.024 0.000 0.810 160 A HN 0.640 nan 8.150 nan 0.000 0.446 161 H N 0.210 119.231 119.070 -0.082 0.000 2.353 161 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 161 H C 2.107 177.333 175.328 -0.170 0.000 1.090 161 H CA 1.856 57.821 56.048 -0.139 0.000 1.327 161 H CB 0.043 29.758 29.762 -0.078 0.000 1.383 161 H HN 0.453 nan 8.280 nan 0.000 0.508 162 S N 0.650 116.425 115.700 0.124 0.000 2.368 162 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 162 S C 2.225 176.877 174.600 0.086 0.000 1.029 162 S CA 0.824 59.145 58.200 0.201 0.000 0.988 162 S CB -0.285 63.028 63.200 0.188 0.000 0.838 162 S HN 0.234 nan 8.310 nan 0.000 0.462 163 L N 2.073 123.299 121.223 0.005 0.000 2.141 163 L HA 0.013 4.353 4.340 -0.001 0.000 0.209 163 L C 2.224 179.056 176.870 -0.063 0.000 1.094 163 L CA 1.618 56.447 54.840 -0.018 0.000 0.763 163 L CB -0.544 41.500 42.059 -0.024 0.000 0.908 163 L HN 0.306 nan 8.230 nan 0.000 0.437 164 E N -1.777 118.325 120.200 -0.163 0.000 2.153 164 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 164 E C 1.993 178.477 176.600 -0.195 0.000 0.988 164 E CA 1.154 57.420 56.400 -0.223 0.000 0.811 164 E CB -0.128 29.355 29.700 -0.361 0.000 0.746 164 E HN 0.573 nan 8.360 nan 0.000 0.466 165 Y N 0.983 121.213 120.300 -0.117 0.000 2.114 165 Y HA -0.171 4.379 4.550 -0.001 0.000 0.284 165 Y C 2.391 178.246 175.900 -0.074 0.000 1.143 165 Y CA 1.028 59.072 58.100 -0.094 0.000 1.135 165 Y CB -0.296 38.118 38.460 -0.077 0.000 0.980 165 Y HN -0.107 nan 8.280 nan 0.000 0.499 166 K N 0.450 120.905 120.400 0.091 0.000 2.089 166 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 166 K C 2.011 178.612 176.600 0.002 0.000 1.048 166 K CA 1.456 57.755 56.287 0.020 0.000 0.926 166 K CB -0.873 31.624 32.500 -0.006 0.000 0.714 166 K HN 0.379 nan 8.250 nan 0.000 0.448 167 L N 0.033 121.251 121.223 -0.010 0.000 2.023 167 L HA -0.162 4.177 4.340 -0.001 0.000 0.205 167 L C 1.679 178.541 176.870 -0.014 0.000 1.073 167 L CA 1.488 56.316 54.840 -0.020 0.000 0.745 167 L CB -0.507 41.530 42.059 -0.037 0.000 0.900 167 L HN 0.259 nan 8.230 nan 0.000 0.435 168 N N -0.279 118.414 118.700 -0.010 0.000 2.467 168 N HA 0.090 4.829 4.740 -0.001 0.000 0.184 168 N C 0.044 175.562 175.510 0.014 0.000 1.106 168 N CA 0.154 53.202 53.050 -0.003 0.000 0.892 168 N CB 0.359 38.839 38.487 -0.011 0.000 0.969 168 N HN 0.234 nan 8.380 nan 0.000 0.454 169 L N 1.296 122.533 121.223 0.022 0.000 2.529 169 L HA 0.418 4.757 4.340 -0.001 0.000 0.246 169 L C -2.673 174.192 176.870 -0.007 0.000 1.394 169 L CA -1.749 53.098 54.840 0.012 0.000 0.906 169 L CB 1.115 43.188 42.059 0.024 0.000 1.170 169 L HN -0.292 nan 8.230 nan 0.000 0.501 170 P HA 0.078 nan 4.420 nan 0.000 0.264 170 P C 1.084 178.369 177.300 -0.024 0.000 1.183 170 P CA 0.863 63.952 63.100 -0.017 0.000 0.763 170 P CB 0.891 32.583 31.700 -0.014 0.000 0.807 171 G N 1.085 109.867 108.800 -0.030 0.000 2.179 171 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 171 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 171 G C 0.112 174.981 174.900 -0.051 0.000 0.977 171 G CA -0.060 45.019 45.100 -0.035 0.000 0.641 171 G HN 0.548 nan 8.290 nan 0.000 0.533 172 V N 1.313 121.191 119.914 -0.060 0.000 2.546 172 V HA 0.380 4.500 4.120 -0.001 0.000 0.284 172 V C 0.786 176.813 176.094 -0.112 0.000 1.050 172 V CA -0.410 61.836 62.300 -0.090 0.000 0.981 172 V CB 1.581 33.349 31.823 -0.092 0.000 0.990 172 V HN 0.299 nan 8.190 nan 0.000 0.474 173 K N 3.443 123.761 120.400 -0.137 0.000 2.297 173 K HA 0.513 4.833 4.320 -0.001 0.000 0.286 173 K C -0.933 175.472 176.600 -0.325 0.000 1.053 173 K CA -0.275 55.871 56.287 -0.235 0.000 0.940 173 K CB 1.343 33.750 32.500 -0.155 0.000 1.019 173 K HN 0.449 nan 8.250 nan 0.000 0.475 174 V N 4.535 124.198 119.914 -0.419 0.000 2.495 174 V HA 0.381 4.500 4.120 -0.001 0.000 0.298 174 V C -1.039 174.790 176.094 -0.441 0.000 1.031 174 V CA -0.929 61.201 62.300 -0.283 0.000 0.871 174 V CB 0.678 32.453 31.823 -0.080 0.000 0.988 174 V HN 0.583 nan 8.190 nan 0.000 0.432 175 Y N 2.321 122.628 120.300 0.011 0.000 2.499 175 Y HA 0.484 5.033 4.550 -0.001 0.000 0.347 175 Y C 0.256 176.157 175.900 0.001 0.000 0.987 175 Y CA -0.776 57.321 58.100 -0.005 0.000 1.044 175 Y CB 1.741 40.176 38.460 -0.041 0.000 1.245 175 Y HN 0.576 nan 8.280 nan 0.000 0.461 176 N N 0.444 119.233 118.700 0.149 0.000 2.405 176 N HA 0.269 5.008 4.740 -0.001 0.000 0.299 176 N C 0.423 175.953 175.510 0.033 0.000 1.075 176 N CA -0.009 53.096 53.050 0.092 0.000 0.884 176 N CB 2.091 40.628 38.487 0.082 0.000 1.194 176 N HN 1.006 nan 8.380 nan 0.000 0.491 177 G N 0.802 109.594 108.800 -0.013 0.000 2.939 177 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.210 177 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.210 177 G C 0.475 175.318 174.900 -0.095 0.000 1.160 177 G CA -0.020 45.032 45.100 -0.079 0.000 0.770 177 G HN 0.521 nan 8.290 nan 0.000 0.543 178 S N 0.464 116.122 115.700 -0.070 0.000 2.548 178 S HA 0.151 4.620 4.470 -0.001 0.000 0.277 178 S C 1.403 175.934 174.600 -0.116 0.000 1.315 178 S CA -0.657 57.491 58.200 -0.086 0.000 1.050 178 S CB 0.538 63.713 63.200 -0.041 0.000 0.918 178 S HN 0.279 nan 8.310 nan 0.000 0.497 179 N N 2.525 121.089 118.700 -0.228 0.000 2.270 179 N HA -0.080 4.660 4.740 -0.001 0.000 0.181 179 N C 1.642 177.014 175.510 -0.230 0.000 1.016 179 N CA 1.594 54.429 53.050 -0.358 0.000 0.870 179 N CB -0.402 37.527 38.487 -0.930 0.000 0.979 179 N HN 0.835 nan 8.380 nan 0.000 0.431 180 T N -1.648 112.815 114.554 -0.151 0.000 3.148 180 T HA 0.182 4.532 4.350 -0.001 0.000 0.253 180 T C 1.378 176.118 174.700 0.068 0.000 1.134 180 T CA 0.296 62.370 62.100 -0.043 0.000 1.051 180 T CB -0.096 68.761 68.868 -0.019 0.000 0.959 180 T HN 0.085 nan 8.240 nan 0.000 0.525 181 L N -0.274 120.999 121.223 0.083 0.000 3.229 181 L HA 0.475 4.814 4.340 -0.001 0.000 0.286 181 L C 1.625 178.598 176.870 0.173 0.000 1.239 181 L CA -0.214 54.773 54.840 0.245 0.000 1.035 181 L CB -0.019 42.167 42.059 0.212 0.000 1.408 181 L HN 0.151 nan 8.230 nan 0.000 0.593 182 I N 0.018 120.624 120.570 0.059 0.000 2.118 182 I HA -0.399 3.770 4.170 -0.001 0.000 0.241 182 I C 2.523 178.658 176.117 0.030 0.000 1.070 182 I CA 2.134 63.451 61.300 0.029 0.000 1.327 182 I CB -0.278 37.718 38.000 -0.008 0.000 1.034 182 I HN 0.342 nan 8.210 nan 0.000 0.405 183 Y N 1.008 121.213 120.300 -0.157 0.000 2.114 183 Y HA -0.369 4.180 4.550 -0.001 0.000 0.282 183 Y C 2.413 178.188 175.900 -0.208 0.000 1.165 183 Y CA 1.896 59.849 58.100 -0.244 0.000 1.148 183 Y CB -0.501 37.702 38.460 -0.428 0.000 0.972 183 Y HN 0.099 nan 8.280 nan 0.000 0.504 184 Y N -0.587 119.749 120.300 0.060 0.000 2.200 184 Y HA -0.170 4.380 4.550 -0.001 0.000 0.290 184 Y C 2.785 178.639 175.900 -0.078 0.000 1.137 184 Y CA 1.435 59.514 58.100 -0.035 0.000 1.163 184 Y CB -0.946 37.554 38.460 0.067 0.000 0.988 184 Y HN 0.057 nan 8.280 nan 0.000 0.518 185 S N 0.195 115.963 115.700 0.113 0.000 2.382 185 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 185 S C 1.967 176.562 174.600 -0.010 0.000 1.027 185 S CA 1.123 59.355 58.200 0.053 0.000 0.991 185 S CB -0.587 62.651 63.200 0.063 0.000 0.823 185 S HN 0.364 nan 8.310 nan 0.000 0.469 186 L N 0.714 121.905 121.223 -0.053 0.000 2.456 186 L HA 0.068 4.408 4.340 -0.001 0.000 0.224 186 L C 1.389 178.187 176.870 -0.119 0.000 1.148 186 L CA 0.711 55.503 54.840 -0.080 0.000 0.825 186 L CB -0.337 41.665 42.059 -0.095 0.000 0.937 186 L HN 0.277 nan 8.230 nan 0.000 0.450 187 L N -1.342 119.789 121.223 -0.154 0.000 2.667 187 L HA 0.092 4.431 4.340 -0.001 0.000 0.232 187 L C 1.433 178.261 176.870 -0.069 0.000 1.138 187 L CA 0.311 55.062 54.840 -0.148 0.000 0.921 187 L CB 0.139 42.053 42.059 -0.242 0.000 1.180 187 L HN 0.308 nan 8.230 nan 0.000 0.487 188 S N -2.625 113.048 115.700 -0.044 0.000 2.364 188 S HA 0.256 4.726 4.470 -0.001 0.000 0.274 188 S C 0.264 174.845 174.600 -0.032 0.000 1.016 188 S CA -0.472 57.712 58.200 -0.026 0.000 1.332 188 S CB 0.454 63.652 63.200 -0.003 0.000 1.056 188 S HN 0.066 nan 8.310 nan 0.000 0.525 189 L N 1.604 122.805 121.223 -0.037 0.000 2.391 189 L HA 0.599 4.939 4.340 -0.001 0.000 0.266 189 L C 0.527 177.332 176.870 -0.107 0.000 1.035 189 L CA -0.927 53.873 54.840 -0.067 0.000 0.877 189 L CB 0.554 42.585 42.059 -0.046 0.000 1.504 189 L HN -0.020 nan 8.230 nan 0.000 0.503 190 D N -0.148 120.120 120.400 -0.220 0.000 2.347 190 D HA 0.166 4.805 4.640 -0.001 0.000 0.215 190 D C 0.597 176.820 176.300 -0.127 0.000 0.976 190 D CA 0.799 54.645 54.000 -0.257 0.000 0.884 190 D CB 0.908 41.424 40.800 -0.474 0.000 0.915 190 D HN 0.680 nan 8.370 nan 0.000 0.526 191 G N -0.266 108.518 108.800 -0.028 0.000 2.367 191 G HA2 0.302 4.261 3.960 -0.001 0.000 0.272 191 G HA3 0.302 4.261 3.960 -0.001 0.000 0.272 191 G C -1.582 173.467 174.900 0.247 0.000 1.271 191 G CA -0.171 45.052 45.100 0.205 0.000 0.893 191 G HN 0.201 nan 8.290 nan 0.000 0.485 192 V N -2.927 117.111 119.914 0.206 0.000 3.007 192 V HA 0.872 4.991 4.120 -0.001 0.000 0.311 192 V C -0.679 175.400 176.094 -0.025 0.000 1.120 192 V CA -0.993 61.360 62.300 0.089 0.000 0.980 192 V CB 1.782 33.621 31.823 0.026 0.000 1.033 192 V HN 1.240 nan 8.190 nan 0.000 0.429 193 V N 2.874 122.734 119.914 -0.091 0.000 2.313 193 V HA 0.780 4.900 4.120 -0.001 0.000 0.262 193 V C 0.528 176.541 176.094 -0.134 0.000 1.011 193 V CA 0.257 62.435 62.300 -0.203 0.000 0.858 193 V CB 0.650 32.225 31.823 -0.413 0.000 1.104 193 V HN 1.331 nan 8.190 nan 0.000 0.456 194 A N 2.177 124.949 122.820 -0.080 0.000 2.304 194 A HA 0.643 4.962 4.320 -0.001 0.000 0.323 194 A C 1.320 178.916 177.584 0.020 0.000 1.195 194 A CA 0.211 52.217 52.037 -0.052 0.000 0.826 194 A CB 1.338 20.298 19.000 -0.067 0.000 1.184 194 A HN 0.866 nan 8.150 nan 0.000 0.496 195 S N 2.000 117.750 115.700 0.084 0.000 2.399 195 S HA -0.148 4.321 4.470 -0.001 0.000 0.231 195 S C 1.221 176.028 174.600 0.346 0.000 1.022 195 S CA 1.436 59.768 58.200 0.220 0.000 0.983 195 S CB -0.557 62.819 63.200 0.292 0.000 0.803 195 S HN 0.565 nan 8.310 nan 0.000 0.480 196 F N 3.439 123.363 119.950 -0.043 0.000 2.451 196 F HA 0.038 4.565 4.527 -0.001 0.000 0.299 196 F C 2.786 178.337 175.800 -0.414 0.000 1.101 196 F CA 0.537 58.374 58.000 -0.271 0.000 1.436 196 F CB -1.625 37.184 39.000 -0.319 0.000 1.074 196 F HN 0.465 nan 8.300 nan 0.000 0.553 197 T N -2.711 111.827 114.554 -0.027 0.000 2.897 197 T HA -0.204 4.145 4.350 -0.001 0.000 0.271 197 T C 1.860 176.521 174.700 -0.066 0.000 1.084 197 T CA 1.313 63.364 62.100 -0.081 0.000 1.123 197 T CB -0.488 68.353 68.868 -0.046 0.000 0.865 197 T HN 0.248 nan 8.240 nan 0.000 0.496 198 N N 1.447 120.163 118.700 0.025 0.000 2.104 198 N HA -0.055 4.684 4.740 -0.001 0.000 0.190 198 N C 1.486 177.112 175.510 0.193 0.000 1.024 198 N CA 1.939 55.096 53.050 0.179 0.000 0.853 198 N CB -0.259 38.371 38.487 0.238 0.000 1.008 198 N HN 0.807 nan 8.380 nan 0.000 0.424 199 F N -0.271 119.620 119.950 -0.098 0.000 2.724 199 F HA 0.395 4.921 4.527 -0.002 0.000 0.306 199 F C 0.894 176.511 175.800 -0.306 0.000 1.100 199 F CA -0.526 57.342 58.000 -0.220 0.000 1.255 199 F CB -0.094 38.679 39.000 -0.377 0.000 1.072 199 F HN -0.167 nan 8.300 nan 0.000 0.589 200 I N -1.777 118.345 120.570 -0.747 0.000 2.931 200 I HA 0.434 4.603 4.170 -0.001 0.000 0.322 200 I C -2.183 173.783 176.117 -0.251 0.000 1.446 200 I CA -1.928 59.080 61.300 -0.487 0.000 0.825 200 I CB 0.692 38.304 38.000 -0.647 0.000 2.195 200 I HN -0.284 nan 8.210 nan 0.000 0.608 201 P HA -0.209 nan 4.420 nan 0.000 0.216 201 P C 1.367 178.642 177.300 -0.041 0.000 1.153 201 P CA 1.697 64.752 63.100 -0.076 0.000 0.848 201 P CB 0.145 31.823 31.700 -0.038 0.000 0.787 202 E N 0.482 120.676 120.200 -0.010 0.000 2.118 202 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 202 E C 2.052 178.657 176.600 0.008 0.000 0.992 202 E CA 1.169 57.579 56.400 0.017 0.000 0.804 202 E CB -1.708 28.026 29.700 0.057 0.000 0.741 202 E HN 0.108 nan 8.360 nan 0.000 0.458 203 V N 1.975 121.883 119.914 -0.011 0.000 2.295 203 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 203 V C 2.657 178.743 176.094 -0.013 0.000 1.049 203 V CA 1.812 64.108 62.300 -0.007 0.000 1.024 203 V CB -0.499 31.307 31.823 -0.028 0.000 0.648 203 V HN 0.180 nan 8.190 nan 0.000 0.447 204 I N -0.417 120.132 120.570 -0.035 0.000 2.315 204 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 204 I C 2.323 178.432 176.117 -0.014 0.000 1.117 204 I CA 0.929 62.214 61.300 -0.026 0.000 1.404 204 I CB -0.308 37.667 38.000 -0.041 0.000 1.071 204 I HN 0.138 nan 8.210 nan 0.000 0.419 205 V N 0.924 120.829 119.914 -0.015 0.000 2.515 205 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 205 V C 2.492 178.586 176.094 -0.000 0.000 1.058 205 V CA 1.692 63.987 62.300 -0.008 0.000 1.064 205 V CB -0.547 31.272 31.823 -0.007 0.000 0.675 205 V HN 0.335 nan 8.190 nan 0.000 0.461 206 K N 0.222 120.625 120.400 0.005 0.000 2.057 206 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 206 K C 2.187 178.795 176.600 0.014 0.000 1.050 206 K CA 1.464 57.758 56.287 0.011 0.000 0.935 206 K CB -0.298 32.213 32.500 0.019 0.000 0.715 206 K HN 0.504 nan 8.250 nan 0.000 0.439 207 Q N -0.207 119.603 119.800 0.016 0.000 2.096 207 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 207 Q C 2.176 178.184 176.000 0.012 0.000 0.982 207 Q CA 1.403 57.223 55.803 0.028 0.000 0.850 207 Q CB -0.185 28.573 28.738 0.034 0.000 0.901 207 Q HN 0.163 nan 8.270 nan 0.000 0.422 208 R N 0.920 121.420 120.500 -0.000 0.000 2.073 208 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 208 R C 1.307 177.603 176.300 -0.008 0.000 1.134 208 R CA 1.772 57.867 56.100 -0.010 0.000 0.952 208 R CB -0.260 30.036 30.300 -0.007 0.000 0.850 208 R HN 0.317 nan 8.270 nan 0.000 0.433 209 D N 0.589 120.988 120.400 -0.002 0.000 2.144 209 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 209 D C 2.113 178.413 176.300 0.000 0.000 0.978 209 D CA 0.775 54.774 54.000 -0.002 0.000 0.833 209 D CB -0.191 40.608 40.800 -0.002 0.000 0.961 209 D HN 0.237 nan 8.370 nan 0.000 0.470 210 L N 0.527 121.754 121.223 0.007 0.000 2.046 210 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 210 L C 2.525 179.402 176.870 0.011 0.000 1.077 210 L CA 0.736 55.584 54.840 0.014 0.000 0.747 210 L CB -0.245 41.830 42.059 0.027 0.000 0.896 210 L HN -0.003 nan 8.230 nan 0.000 0.432 211 I N -0.282 120.289 120.570 0.002 0.000 2.315 211 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 211 I C 2.596 178.700 176.117 -0.022 0.000 1.117 211 I CA 1.180 62.468 61.300 -0.020 0.000 1.404 211 I CB -0.239 37.722 38.000 -0.065 0.000 1.071 211 I HN 0.235 nan 8.210 nan 0.000 0.419 212 K N 0.855 121.246 120.400 -0.016 0.000 2.209 212 K HA -0.178 4.141 4.320 -0.001 0.000 0.204 212 K C 1.803 178.398 176.600 -0.008 0.000 1.048 212 K CA 1.236 57.515 56.287 -0.014 0.000 0.940 212 K CB 0.101 32.595 32.500 -0.010 0.000 0.729 212 K HN 0.383 nan 8.250 nan 0.000 0.451 213 Q N -1.202 118.596 119.800 -0.004 0.000 2.360 213 Q HA 0.099 4.438 4.340 -0.001 0.000 0.202 213 Q C 0.573 176.575 176.000 0.002 0.000 0.915 213 Q CA 0.426 56.228 55.803 -0.001 0.000 0.943 213 Q CB 0.942 29.681 28.738 0.001 0.000 1.064 213 Q HN 0.562 nan 8.270 nan 0.000 0.511 214 G N 1.804 110.605 108.800 0.001 0.000 2.159 214 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.256 214 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.256 214 G C 0.038 174.948 174.900 0.018 0.000 0.977 214 G CA -0.010 45.093 45.100 0.006 0.000 0.652 214 G HN 0.253 nan 8.290 nan 0.000 0.531 215 K N 0.899 121.312 120.400 0.022 0.000 2.333 215 K HA 0.494 4.814 4.320 -0.001 0.000 0.241 215 K C 1.713 178.348 176.600 0.058 0.000 1.193 215 K CA -0.517 55.789 56.287 0.032 0.000 1.142 215 K CB 0.133 32.648 32.500 0.024 0.000 1.731 215 K HN 0.316 nan 8.250 nan 0.000 0.344 216 L N 0.424 121.695 121.223 0.080 0.000 2.156 216 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 216 L C 1.387 178.349 176.870 0.154 0.000 1.095 216 L CA 0.960 55.902 54.840 0.170 0.000 0.770 216 L CB -0.205 41.962 42.059 0.180 0.000 0.914 216 L HN 0.482 nan 8.230 nan 0.000 0.439 217 D N 0.469 120.909 120.400 0.067 0.000 2.144 217 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 217 D C 1.659 177.954 176.300 -0.008 0.000 0.984 217 D CA 1.291 55.297 54.000 0.010 0.000 0.834 217 D CB -0.084 40.721 40.800 0.009 0.000 0.955 217 D HN 0.340 nan 8.370 nan 0.000 0.465 218 D N 0.284 120.695 120.400 0.018 0.000 2.183 218 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 218 D C 1.984 178.295 176.300 0.018 0.000 0.969 218 D CA 0.869 54.877 54.000 0.013 0.000 0.842 218 D CB -0.244 40.569 40.800 0.021 0.000 0.957 218 D HN 0.128 nan 8.370 nan 0.000 0.484 219 A N 0.599 123.457 122.820 0.063 0.000 1.929 219 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 219 A C 2.067 179.661 177.584 0.016 0.000 1.176 219 A CA 0.669 52.773 52.037 0.111 0.000 0.628 219 A CB -0.507 18.630 19.000 0.228 0.000 0.816 219 A HN 0.220 nan 8.150 nan 0.000 0.444 220 L N -0.278 120.823 121.223 -0.202 0.000 2.109 220 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 220 L C 2.327 179.021 176.870 -0.294 0.000 1.086 220 L CA 1.960 56.422 54.840 -0.629 0.000 0.760 220 L CB -0.575 41.009 42.059 -0.791 0.000 0.910 220 L HN 0.427 nan 8.230 nan 0.000 0.437 221 R N -0.736 119.673 120.500 -0.151 0.000 2.081 221 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 221 R C 2.261 178.528 176.300 -0.054 0.000 1.131 221 R CA 1.823 57.874 56.100 -0.082 0.000 0.960 221 R CB -0.329 29.946 30.300 -0.041 0.000 0.856 221 R HN 0.425 nan 8.270 nan 0.000 0.436 222 L N 0.264 121.465 121.223 -0.038 0.000 2.083 222 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 222 L C 2.614 179.473 176.870 -0.018 0.000 1.083 222 L CA 1.120 55.955 54.840 -0.008 0.000 0.752 222 L CB -0.356 41.709 42.059 0.010 0.000 0.899 222 L HN 0.250 nan 8.230 nan 0.000 0.433 223 Q N 0.577 120.337 119.800 -0.067 0.000 2.124 223 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 223 Q C 1.949 177.915 176.000 -0.057 0.000 0.977 223 Q CA 1.621 57.377 55.803 -0.078 0.000 0.850 223 Q CB -0.010 28.619 28.738 -0.183 0.000 0.901 223 Q HN 0.444 nan 8.270 nan 0.000 0.429 224 E N -0.347 119.809 120.200 -0.073 0.000 2.085 224 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 224 E C 1.950 178.559 176.600 0.015 0.000 0.994 224 E CA 1.378 57.758 56.400 -0.033 0.000 0.801 224 E CB -0.186 29.488 29.700 -0.043 0.000 0.743 224 E HN 0.380 nan 8.360 nan 0.000 0.453 225 L N 0.565 121.804 121.223 0.027 0.000 2.141 225 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 225 L C 2.429 179.363 176.870 0.105 0.000 1.094 225 L CA 0.721 55.600 54.840 0.066 0.000 0.763 225 L CB -0.351 41.749 42.059 0.068 0.000 0.908 225 L HN 0.157 nan 8.230 nan 0.000 0.437 226 I N 0.241 120.868 120.570 0.095 0.000 2.179 226 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 226 I C 2.060 178.275 176.117 0.164 0.000 1.088 226 I CA 1.257 62.651 61.300 0.157 0.000 1.357 226 I CB -0.365 37.684 38.000 0.081 0.000 1.051 226 I HN 0.329 nan 8.210 nan 0.000 0.409 227 N N 0.798 119.547 118.700 0.082 0.000 2.289 227 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 227 N C 1.824 177.397 175.510 0.106 0.000 1.016 227 N CA 1.010 54.102 53.050 0.071 0.000 0.872 227 N CB -0.252 38.260 38.487 0.041 0.000 0.973 227 N HN 0.313 nan 8.380 nan 0.000 0.433 228 R N 0.107 120.674 120.500 0.111 0.000 2.090 228 R HA 0.106 4.445 4.340 -0.001 0.000 0.228 228 R C 2.056 178.453 176.300 0.161 0.000 1.110 228 R CA 0.518 56.687 56.100 0.115 0.000 0.973 228 R CB -0.324 30.033 30.300 0.094 0.000 0.869 228 R HN 0.204 nan 8.270 nan 0.000 0.440 229 L N 0.328 121.680 121.223 0.216 0.000 2.046 229 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 229 L C 2.663 179.738 176.870 0.342 0.000 1.077 229 L CA 1.302 56.307 54.840 0.274 0.000 0.747 229 L CB -0.555 41.713 42.059 0.348 0.000 0.896 229 L HN 0.252 nan 8.230 nan 0.000 0.432 230 A N -0.109 122.948 122.820 0.394 0.000 1.892 230 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 230 A C 1.908 179.629 177.584 0.230 0.000 1.188 230 A CA 2.247 54.490 52.037 0.345 0.000 0.631 230 A CB -0.656 18.426 19.000 0.137 0.000 0.822 230 A HN 0.391 nan 8.150 nan 0.000 0.447 231 D N -0.099 120.401 120.400 0.167 0.000 2.123 231 D HA -0.130 4.509 4.640 -0.001 0.000 0.196 231 D C 1.846 178.232 176.300 0.143 0.000 0.992 231 D CA 1.271 55.348 54.000 0.127 0.000 0.833 231 D CB -0.350 40.509 40.800 0.097 0.000 0.954 231 D HN 0.557 nan 8.370 nan 0.000 0.455 232 I N 0.079 120.753 120.570 0.173 0.000 2.252 232 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 232 I C 1.946 178.236 176.117 0.289 0.000 1.102 232 I CA 0.505 61.929 61.300 0.206 0.000 1.385 232 I CB -0.054 38.060 38.000 0.191 0.000 1.064 232 I HN -0.027 nan 8.210 nan 0.000 0.414 233 L N 0.413 121.793 121.223 0.263 0.000 2.201 233 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 233 L C 2.478 179.512 176.870 0.274 0.000 1.105 233 L CA 1.521 56.531 54.840 0.283 0.000 0.775 233 L CB -0.866 41.320 42.059 0.212 0.000 0.913 233 L HN 0.115 nan 8.230 nan 0.000 0.440 234 R N -0.166 120.454 120.500 0.200 0.000 2.105 234 R HA -0.187 4.153 4.340 -0.001 0.000 0.239 234 R C 2.150 178.490 176.300 0.066 0.000 1.135 234 R CA 1.320 57.500 56.100 0.133 0.000 0.967 234 R CB -0.331 30.028 30.300 0.099 0.000 0.861 234 R HN 0.406 nan 8.270 nan 0.000 0.442 235 K N -0.296 120.096 120.400 -0.014 0.000 2.103 235 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 235 K C 1.610 178.046 176.600 -0.274 0.000 1.048 235 K CA 1.666 57.818 56.287 -0.225 0.000 0.930 235 K CB -0.150 32.053 32.500 -0.495 0.000 0.716 235 K HN 0.306 nan 8.250 nan 0.000 0.444 236 Y N -0.103 120.222 120.300 0.041 0.000 2.510 236 Y HA 0.201 4.751 4.550 -0.001 0.000 0.273 236 Y C 0.822 176.756 175.900 0.057 0.000 1.119 236 Y CA 0.193 58.316 58.100 0.039 0.000 1.286 236 Y CB 0.742 39.219 38.460 0.029 0.000 1.061 236 Y HN 0.141 nan 8.280 nan 0.000 0.542 237 G N 0.010 108.930 108.800 0.200 0.000 3.383 237 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.685 237 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.685 237 G C 0.396 175.415 174.900 0.197 0.000 1.104 237 G CA -0.056 45.149 45.100 0.174 0.000 0.957 237 G HN 0.140 nan 8.290 nan 0.000 0.461 238 S N 1.598 117.419 115.700 0.203 0.000 2.359 238 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 238 S C 2.593 177.327 174.600 0.224 0.000 1.039 238 S CA 1.653 59.992 58.200 0.231 0.000 1.042 238 S CB -0.210 63.160 63.200 0.284 0.000 0.915 238 S HN 0.642 nan 8.310 nan 0.000 0.439 239 I N 1.422 122.136 120.570 0.240 0.000 2.208 239 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 239 I C 2.380 178.705 176.117 0.346 0.000 1.097 239 I CA 1.066 62.535 61.300 0.282 0.000 1.363 239 I CB -0.448 37.722 38.000 0.284 0.000 1.051 239 I HN 0.226 nan 8.210 nan 0.000 0.413 240 S N 0.692 116.545 115.700 0.253 0.000 2.383 240 S HA -0.082 4.387 4.470 -0.001 0.000 0.227 240 S C 2.236 176.948 174.600 0.187 0.000 1.026 240 S CA 1.137 59.459 58.200 0.203 0.000 0.981 240 S CB -0.268 63.012 63.200 0.133 0.000 0.818 240 S HN 0.536 nan 8.310 nan 0.000 0.472 241 A N 1.730 124.622 122.820 0.121 0.000 1.898 241 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 241 A C 2.023 179.536 177.584 -0.119 0.000 1.181 241 A CA 1.019 53.041 52.037 -0.024 0.000 0.620 241 A CB -0.759 18.209 19.000 -0.054 0.000 0.819 241 A HN 0.454 nan 8.150 nan 0.000 0.442 242 I N -1.462 119.058 120.570 -0.084 0.000 2.236 242 I HA -0.371 3.798 4.170 -0.001 0.000 0.249 242 I C 2.363 178.382 176.117 -0.163 0.000 1.102 242 I CA 1.695 62.873 61.300 -0.204 0.000 1.365 242 I CB -0.462 37.534 38.000 -0.007 0.000 1.051 242 I HN 0.434 nan 8.210 nan 0.000 0.420 243 Y N -0.031 120.202 120.300 -0.112 0.000 2.145 243 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 243 Y C 2.552 178.354 175.900 -0.163 0.000 1.145 243 Y CA 1.492 59.523 58.100 -0.116 0.000 1.148 243 Y CB -1.047 37.380 38.460 -0.054 0.000 0.981 243 Y HN -0.094 nan 8.280 nan 0.000 0.507 244 V N 0.225 120.145 119.914 0.010 0.000 2.287 244 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 244 V C 2.282 178.296 176.094 -0.135 0.000 1.053 244 V CA 1.805 64.061 62.300 -0.074 0.000 1.027 244 V CB -0.829 30.935 31.823 -0.099 0.000 0.646 244 V HN 0.400 nan 8.190 nan 0.000 0.447 245 L N -0.658 120.417 121.223 -0.247 0.000 2.141 245 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 245 L C 2.450 179.268 176.870 -0.088 0.000 1.094 245 L CA 0.791 55.465 54.840 -0.276 0.000 0.763 245 L CB -0.658 40.815 42.059 -0.976 0.000 0.908 245 L HN 0.207 nan 8.230 nan 0.000 0.437 246 V N 0.299 120.121 119.914 -0.152 0.000 2.295 246 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 246 V C 2.421 178.379 176.094 -0.227 0.000 1.049 246 V CA 2.014 64.230 62.300 -0.139 0.000 1.024 246 V CB -0.623 31.026 31.823 -0.290 0.000 0.648 246 V HN 0.529 nan 8.190 nan 0.000 0.447 247 N N 0.171 118.739 118.700 -0.219 0.000 2.069 247 N HA -0.217 4.522 4.740 -0.001 0.000 0.191 247 N C 1.942 177.374 175.510 -0.130 0.000 1.031 247 N CA 2.046 54.971 53.050 -0.210 0.000 0.852 247 N CB -0.153 38.250 38.487 -0.139 0.000 1.018 247 N HN 0.556 nan 8.380 nan 0.000 0.423 248 E N -0.486 119.674 120.200 -0.066 0.000 2.058 248 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 248 E C 1.703 178.250 176.600 -0.088 0.000 0.997 248 E CA 1.474 57.830 56.400 -0.072 0.000 0.801 248 E CB -0.386 29.282 29.700 -0.053 0.000 0.746 248 E HN 0.399 nan 8.360 nan 0.000 0.450 249 F N -0.294 119.604 119.950 -0.087 0.000 2.317 249 F HA 0.092 4.620 4.527 0.001 0.000 0.293 249 F C 2.285 178.050 175.800 -0.059 0.000 1.085 249 F CA 0.624 58.605 58.000 -0.031 0.000 1.390 249 F CB 0.162 39.204 39.000 0.071 0.000 1.077 249 F HN 0.017 nan 8.300 nan 0.000 0.517 250 Q N -0.696 119.124 119.800 0.034 0.000 2.391 250 Q HA 0.282 4.621 4.340 -0.001 0.000 0.211 250 Q C 1.787 177.724 176.000 -0.104 0.000 0.908 250 Q CA 0.957 56.718 55.803 -0.070 0.000 0.920 250 Q CB 0.431 29.032 28.738 -0.229 0.000 1.056 250 Q HN 0.458 nan 8.270 nan 0.000 0.523 251 G N 1.065 109.760 108.800 -0.175 0.000 2.157 251 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.239 251 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.239 251 G C -0.231 174.684 174.900 0.024 0.000 0.982 251 G CA 0.403 45.474 45.100 -0.047 0.000 0.650 251 G HN 0.361 nan 8.290 nan 0.000 0.527 252 Y N -0.948 119.360 120.300 0.013 0.000 2.576 252 Y HA 0.778 5.327 4.550 -0.001 0.000 0.346 252 Y C -0.478 175.403 175.900 -0.032 0.000 1.018 252 Y CA -2.180 55.918 58.100 -0.003 0.000 1.050 252 Y CB 0.981 39.448 38.460 0.012 0.000 1.280 252 Y HN -0.002 nan 8.280 nan 0.000 0.474 253 D N 1.051 121.533 120.400 0.136 0.000 2.312 253 D HA 0.318 4.958 4.640 -0.001 0.000 0.252 253 D C 0.396 176.730 176.300 0.057 0.000 1.150 253 D CA -0.283 53.730 54.000 0.022 0.000 0.870 253 D CB 1.597 42.391 40.800 -0.009 0.000 1.153 253 D HN 0.632 nan 8.370 nan 0.000 0.457 254 V N 1.801 121.696 119.914 -0.032 0.000 3.214 254 V HA 0.566 4.685 4.120 -0.001 0.000 0.330 254 V C 1.187 177.297 176.094 0.027 0.000 1.403 254 V CA 0.233 62.514 62.300 -0.031 0.000 1.143 254 V CB -0.473 31.226 31.823 -0.207 0.000 1.098 254 V HN 0.750 nan 8.190 nan 0.000 0.463 255 G N 0.965 109.693 108.800 -0.119 0.000 2.547 255 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.271 255 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.271 255 G C -0.526 174.093 174.900 -0.470 0.000 1.209 255 G CA 0.617 45.510 45.100 -0.346 0.000 0.959 255 G HN 0.728 nan 8.290 nan 0.000 0.563 256 Y N 0.896 121.250 120.300 0.090 0.000 2.570 256 Y HA 0.665 5.214 4.550 -0.001 0.000 0.345 256 Y C -1.798 173.848 175.900 -0.423 0.000 1.014 256 Y CA -1.663 56.310 58.100 -0.212 0.000 1.063 256 Y CB 2.014 40.411 38.460 -0.104 0.000 1.272 256 Y HN 0.558 nan 8.280 nan 0.000 0.477 257 P HA 0.212 nan 4.420 nan 0.000 0.277 257 P C -1.047 176.045 177.300 -0.346 0.000 1.271 257 P CA -0.593 62.223 63.100 -0.472 0.000 0.795 257 P CB 1.252 32.652 31.700 -0.500 0.000 1.101 258 R N 1.166 121.300 120.500 -0.609 0.000 2.343 258 R HA 0.402 4.741 4.340 -0.001 0.000 0.320 258 R C -2.205 173.769 176.300 -0.543 0.000 0.956 258 R CA -2.430 53.228 56.100 -0.737 0.000 0.836 258 R CB 0.773 30.295 30.300 -1.296 0.000 1.151 258 R HN 0.337 nan 8.270 nan 0.000 0.450 259 P HA -0.007 nan 4.420 nan 0.000 0.266 259 P C -1.934 175.033 177.300 -0.555 0.000 1.193 259 P CA -0.815 61.751 63.100 -0.890 0.000 0.770 259 P CB 0.338 31.269 31.700 -1.281 0.000 0.836 260 P HA -0.045 nan 4.420 nan 0.000 0.226 260 P C 0.471 177.601 177.300 -0.284 0.000 1.146 260 P CA 1.069 63.940 63.100 -0.380 0.000 0.773 260 P CB 0.107 31.750 31.700 -0.094 0.000 0.772 261 I N 0.931 121.338 120.570 -0.273 0.000 2.243 261 I HA 0.163 4.332 4.170 -0.001 0.000 0.297 261 I C 0.584 176.590 176.117 -0.184 0.000 1.161 261 I CA -1.477 59.758 61.300 -0.108 0.000 1.298 261 I CB -1.769 36.204 38.000 -0.045 0.000 1.475 261 I HN -0.235 nan 8.210 nan 0.000 0.561 262 F N 7.163 127.086 119.950 -0.046 0.000 2.471 262 F HA 0.264 4.790 4.527 -0.001 0.000 0.353 262 F C -1.552 174.217 175.800 -0.052 0.000 1.113 262 F CA -1.507 56.458 58.000 -0.058 0.000 1.262 262 F CB 0.024 39.001 39.000 -0.038 0.000 1.146 262 F HN 0.296 nan 8.300 nan 0.000 0.578 263 P HA 0.117 nan 4.420 nan 0.000 0.274 263 P C -0.824 176.544 177.300 0.113 0.000 1.231 263 P CA -0.439 62.703 63.100 0.070 0.000 0.790 263 P CB 0.555 32.292 31.700 0.061 0.000 0.951 264 L N 2.006 123.289 121.223 0.100 0.000 2.453 264 L HA 0.162 4.502 4.340 -0.001 0.000 0.272 264 L C 1.455 178.372 176.870 0.078 0.000 1.182 264 L CA 0.714 55.611 54.840 0.096 0.000 0.858 264 L CB -0.658 41.443 42.059 0.069 0.000 1.120 264 L HN 0.484 nan 8.230 nan 0.000 0.474 265 T N -1.629 112.962 114.554 0.062 0.000 2.748 265 T HA 0.062 4.411 4.350 -0.001 0.000 0.304 265 T C 0.927 175.652 174.700 0.041 0.000 1.041 265 T CA -0.630 61.493 62.100 0.039 0.000 1.033 265 T CB 0.512 69.393 68.868 0.021 0.000 0.995 265 T HN 0.559 nan 8.240 nan 0.000 0.536 266 D N 0.831 121.250 120.400 0.032 0.000 2.133 266 D HA -0.102 4.537 4.640 -0.001 0.000 0.195 266 D C 2.023 178.336 176.300 0.021 0.000 0.997 266 D CA 1.587 55.604 54.000 0.028 0.000 0.840 266 D CB -0.180 40.633 40.800 0.022 0.000 0.947 266 D HN 0.744 nan 8.370 nan 0.000 0.452 267 E N 0.876 121.091 120.200 0.025 0.000 2.047 267 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 267 E C 2.060 178.690 176.600 0.050 0.000 0.987 267 E CA 0.828 57.246 56.400 0.030 0.000 0.799 267 E CB -0.236 29.481 29.700 0.027 0.000 0.752 267 E HN 0.407 nan 8.360 nan 0.000 0.449 268 E N 0.490 120.735 120.200 0.074 0.000 2.153 268 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 268 E C 2.010 178.623 176.600 0.021 0.000 0.988 268 E CA 0.931 57.419 56.400 0.145 0.000 0.811 268 E CB -0.162 29.657 29.700 0.198 0.000 0.746 268 E HN 0.291 nan 8.360 nan 0.000 0.466 269 A N 0.819 123.628 122.820 -0.018 0.000 1.898 269 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 269 A C 2.063 179.590 177.584 -0.096 0.000 1.181 269 A CA 1.007 52.993 52.037 -0.085 0.000 0.620 269 A CB -0.363 18.616 19.000 -0.035 0.000 0.819 269 A HN 0.086 nan 8.150 nan 0.000 0.442 270 L N -0.312 120.886 121.223 -0.042 0.000 2.046 270 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 270 L C 2.825 179.676 176.870 -0.031 0.000 1.077 270 L CA 2.105 56.924 54.840 -0.035 0.000 0.747 270 L CB -0.975 41.077 42.059 -0.011 0.000 0.896 270 L HN 0.434 nan 8.230 nan 0.000 0.432 271 S N -0.488 115.215 115.700 0.004 0.000 2.353 271 S HA -0.219 4.250 4.470 -0.001 0.000 0.222 271 S C 2.063 176.663 174.600 -0.000 0.000 1.035 271 S CA 1.672 59.910 58.200 0.063 0.000 1.025 271 S CB -0.445 62.869 63.200 0.191 0.000 0.902 271 S HN 0.311 nan 8.310 nan 0.000 0.440 272 L N 1.730 122.799 121.223 -0.257 0.000 1.989 272 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 272 L C 2.246 178.981 176.870 -0.225 0.000 1.071 272 L CA 2.086 56.599 54.840 -0.546 0.000 0.749 272 L CB -0.830 40.693 42.059 -0.894 0.000 0.890 272 L HN 0.235 nan 8.230 nan 0.000 0.431 273 K N -0.848 119.451 120.400 -0.169 0.000 2.103 273 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 273 K C 2.182 178.746 176.600 -0.061 0.000 1.048 273 K CA 1.721 57.945 56.287 -0.105 0.000 0.930 273 K CB -0.177 32.264 32.500 -0.097 0.000 0.716 273 K HN 0.397 nan 8.250 nan 0.000 0.444 274 R N 0.819 121.296 120.500 -0.038 0.000 2.066 274 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 274 R C 2.190 178.496 176.300 0.010 0.000 1.131 274 R CA 1.209 57.303 56.100 -0.011 0.000 0.955 274 R CB -0.173 30.130 30.300 0.005 0.000 0.851 274 R HN 0.296 nan 8.270 nan 0.000 0.432 275 E N 0.932 121.150 120.200 0.029 0.000 2.085 275 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 275 E C 1.997 178.629 176.600 0.054 0.000 0.994 275 E CA 1.566 58.002 56.400 0.060 0.000 0.801 275 E CB -0.194 29.575 29.700 0.116 0.000 0.743 275 E HN 0.475 nan 8.360 nan 0.000 0.453 276 I N -1.004 119.588 120.570 0.037 0.000 3.564 276 I HA 0.002 4.171 4.170 -0.001 0.000 0.294 276 I C 2.043 178.191 176.117 0.052 0.000 1.289 276 I CA 0.469 61.809 61.300 0.067 0.000 1.325 276 I CB 0.050 38.103 38.000 0.089 0.000 1.039 276 I HN -0.118 nan 8.210 nan 0.000 0.474 277 E N 2.971 123.178 120.200 0.011 0.000 2.038 277 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 277 E C -0.440 176.163 176.600 0.005 0.000 1.000 277 E CA 2.185 58.576 56.400 -0.015 0.000 0.803 277 E CB -1.382 28.302 29.700 -0.026 0.000 0.750 277 E HN 0.368 nan 8.360 nan 0.000 0.448 278 P HA -0.120 nan 4.420 nan 0.000 0.216 278 P C 1.298 178.626 177.300 0.047 0.000 1.150 278 P CA 1.222 64.339 63.100 0.028 0.000 0.837 278 P CB -0.074 31.645 31.700 0.032 0.000 0.786 279 L N -0.570 120.697 121.223 0.072 0.000 2.093 279 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 279 L C 2.610 179.560 176.870 0.134 0.000 1.085 279 L CA 1.405 56.309 54.840 0.105 0.000 0.755 279 L CB -0.727 41.412 42.059 0.134 0.000 0.904 279 L HN -0.033 nan 8.230 nan 0.000 0.435 280 K N 0.518 120.995 120.400 0.130 0.000 2.057 280 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 280 K C 2.305 178.929 176.600 0.041 0.000 1.049 280 K CA 1.232 57.585 56.287 0.111 0.000 0.931 280 K CB 0.067 32.501 32.500 -0.110 0.000 0.714 280 K HN 0.191 nan 8.250 nan 0.000 0.440 281 R N 0.467 120.974 120.500 0.012 0.000 2.092 281 R HA -0.081 4.258 4.340 -0.001 0.000 0.231 281 R C 2.285 178.602 176.300 0.029 0.000 1.119 281 R CA 1.542 57.644 56.100 0.004 0.000 0.970 281 R CB -0.076 30.219 30.300 -0.007 0.000 0.864 281 R HN 0.172 nan 8.270 nan 0.000 0.440 282 K N 0.394 120.820 120.400 0.044 0.000 2.097 282 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 282 K C 2.065 178.701 176.600 0.061 0.000 1.050 282 K CA 1.065 57.381 56.287 0.047 0.000 0.938 282 K CB -0.043 32.486 32.500 0.048 0.000 0.718 282 K HN 0.149 nan 8.250 nan 0.000 0.442 283 I N 1.341 121.965 120.570 0.089 0.000 2.163 283 I HA -0.283 3.887 4.170 -0.001 0.000 0.240 283 I C 2.116 178.293 176.117 0.100 0.000 1.081 283 I CA 1.402 62.768 61.300 0.110 0.000 1.353 283 I CB -0.191 37.917 38.000 0.180 0.000 1.054 283 I HN 0.199 nan 8.210 nan 0.000 0.407 284 Q N 0.064 119.919 119.800 0.092 0.000 2.500 284 Q HA -0.212 4.128 4.340 -0.001 0.000 0.213 284 Q C 1.702 177.733 176.000 0.052 0.000 0.974 284 Q CA 0.768 56.610 55.803 0.065 0.000 0.918 284 Q CB -0.020 28.727 28.738 0.016 0.000 0.980 284 Q HN 0.506 nan 8.270 nan 0.000 0.505 285 E N 0.163 120.393 120.200 0.050 0.000 2.340 285 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 285 E C 1.357 177.988 176.600 0.052 0.000 0.996 285 E CA 0.117 56.544 56.400 0.044 0.000 0.869 285 E CB 0.405 30.124 29.700 0.032 0.000 0.835 285 E HN 0.315 nan 8.360 nan 0.000 0.493 286 L N 0.333 121.590 121.223 0.057 0.000 2.556 286 L HA 0.211 4.551 4.340 -0.001 0.000 0.226 286 L C -0.049 176.858 176.870 0.062 0.000 1.089 286 L CA -0.053 54.818 54.840 0.052 0.000 0.864 286 L CB 1.460 43.544 42.059 0.043 0.000 1.067 286 L HN -0.101 nan 8.230 nan 0.000 0.477 287 V N 0.969 120.934 119.914 0.084 0.000 2.304 287 V HA 0.481 4.600 4.120 -0.001 0.000 0.278 287 V C -0.232 175.971 176.094 0.182 0.000 1.018 287 V CA -0.493 61.868 62.300 0.101 0.000 0.814 287 V CB 0.277 32.156 31.823 0.094 0.000 1.021 287 V HN 0.328 nan 8.190 nan 0.000 0.440 288 H N 0.000 119.085 119.070 0.024 0.000 2.539 288 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 288 H CA 0.000 56.061 56.048 0.021 0.000 1.023 288 H CB 0.000 29.777 29.762 0.024 0.000 1.292 288 H HN 0.000 nan 8.280 nan 0.000 0.496