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 3pkp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSKQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVSPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQKGTAVSL EEKPLQPKSN YAVTGLYFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMVK 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 0.668 121.068 120.400 0.000 0.000 2.183 2 K HA 0.752 5.076 4.320 0.006 0.000 0.274 2 K C -0.654 175.944 176.600 -0.003 0.000 1.009 2 K CA -0.306 55.983 56.287 0.004 0.000 0.888 2 K CB 1.395 33.901 32.500 0.011 0.000 1.078 2 K HN 0.144 nan 8.250 nan 0.000 0.459 3 T N 0.232 114.779 114.554 -0.013 0.000 2.900 3 T HA 0.401 4.755 4.350 0.006 0.000 0.295 3 T C -0.413 174.277 174.700 -0.017 0.000 1.044 3 T CA -1.251 60.836 62.100 -0.022 0.000 0.995 3 T CB 1.251 70.092 68.868 -0.045 0.000 1.072 3 T HN 0.586 nan 8.240 nan 0.000 0.473 4 R N 1.907 122.407 120.500 0.001 0.000 2.267 4 R HA 0.476 4.820 4.340 0.006 0.000 0.319 4 R C -0.126 176.188 176.300 0.023 0.000 1.067 4 R CA -0.502 55.616 56.100 0.030 0.000 0.936 4 R CB 0.697 31.030 30.300 0.055 0.000 1.006 4 R HN 0.535 nan 8.270 nan 0.000 0.452 5 K N 0.956 121.375 120.400 0.032 0.000 2.328 5 K HA 0.621 4.944 4.320 0.006 0.000 0.246 5 K C -0.243 176.441 176.600 0.140 0.000 0.955 5 K CA -0.855 55.477 56.287 0.076 0.000 0.817 5 K CB 2.518 34.954 32.500 -0.106 0.000 1.208 5 K HN 0.708 nan 8.250 nan 0.000 0.432 6 G N 1.044 109.981 108.800 0.228 0.000 2.672 6 G HA2 0.707 4.670 3.960 0.006 0.000 0.292 6 G HA3 0.707 4.670 3.960 0.006 0.000 0.292 6 G C -1.366 173.583 174.900 0.083 0.000 1.375 6 G CA -0.620 44.541 45.100 0.102 0.000 0.890 6 G HN 0.440 nan 8.290 nan 0.000 0.476 7 I N 0.640 121.195 120.570 -0.024 0.000 2.533 7 I HA 0.406 4.580 4.170 0.006 0.000 0.290 7 I C -0.688 175.343 176.117 -0.144 0.000 1.056 7 I CA -0.726 60.483 61.300 -0.152 0.000 1.057 7 I CB 2.426 40.323 38.000 -0.171 0.000 1.240 7 I HN 0.197 nan 8.210 nan 0.000 0.423 8 I N 6.668 127.129 120.570 -0.181 0.000 2.339 8 I HA 0.342 4.516 4.170 0.006 0.000 0.290 8 I C -0.468 175.554 176.117 -0.159 0.000 0.994 8 I CA -0.637 60.583 61.300 -0.133 0.000 1.191 8 I CB 1.463 39.387 38.000 -0.127 0.000 1.343 8 I HN 0.293 nan 8.210 nan 0.000 0.458 9 L N 6.524 127.682 121.223 -0.107 0.000 2.283 9 L HA 0.430 4.774 4.340 0.006 0.000 0.287 9 L C 0.706 177.525 176.870 -0.085 0.000 1.073 9 L CA 0.006 54.784 54.840 -0.105 0.000 0.822 9 L CB 1.031 43.047 42.059 -0.073 0.000 1.186 9 L HN 0.775 nan 8.230 nan 0.000 0.436 10 A N 2.810 125.547 122.820 -0.138 0.000 2.585 10 A HA 0.568 4.891 4.320 0.006 0.000 0.281 10 A C 0.522 178.060 177.584 -0.077 0.000 0.945 10 A CA 0.114 52.048 52.037 -0.172 0.000 1.031 10 A CB 0.289 19.003 19.000 -0.478 0.000 1.221 10 A HN 0.738 nan 8.150 nan 0.000 0.496 11 G N -0.703 108.089 108.800 -0.013 0.000 3.134 11 G HA2 0.709 4.673 3.960 0.006 0.000 0.158 11 G HA3 0.709 4.673 3.960 0.006 0.000 0.158 11 G C 0.665 175.600 174.900 0.058 0.000 1.334 11 G CA -0.203 44.928 45.100 0.052 0.000 1.001 11 G HN 1.783 nan 8.290 nan 0.000 0.600 12 G N -1.968 106.859 108.800 0.045 0.000 2.710 12 G HA2 0.074 4.037 3.960 0.006 0.000 0.668 12 G HA3 0.074 4.037 3.960 0.006 0.000 0.668 12 G C 0.607 175.533 174.900 0.043 0.000 1.320 12 G CA 0.411 45.531 45.100 0.033 0.000 0.860 12 G HN 1.164 nan 8.290 nan 0.000 0.538 13 S N -0.193 115.517 115.700 0.016 0.000 2.497 13 S HA 0.377 4.851 4.470 0.006 0.000 0.218 13 S C 2.089 176.666 174.600 -0.039 0.000 1.023 13 S CA 1.485 59.698 58.200 0.021 0.000 0.913 13 S CB 0.092 63.299 63.200 0.012 0.000 0.800 13 S HN 2.589 nan 8.310 nan 0.000 0.505 14 G N 2.549 111.297 108.800 -0.088 0.000 2.321 14 G HA2 -0.356 3.608 3.960 0.006 0.000 0.287 14 G HA3 -0.356 3.608 3.960 0.006 0.000 0.287 14 G C 0.934 175.592 174.900 -0.403 0.000 1.018 14 G CA 1.089 46.096 45.100 -0.155 0.000 0.855 14 G HN 0.654 nan 8.290 nan 0.000 0.507 15 T N -2.369 111.840 114.554 -0.576 0.000 2.822 15 T HA -0.157 4.196 4.350 0.006 0.000 0.270 15 T C 2.119 176.417 174.700 -0.671 0.000 1.064 15 T CA 1.649 63.111 62.100 -1.064 0.000 1.131 15 T CB -0.218 68.300 68.868 -0.584 0.000 0.858 15 T HN 0.559 nan 8.240 nan 0.000 0.483 16 R N 0.208 120.479 120.500 -0.381 0.000 2.237 16 R HA 0.248 4.592 4.340 0.006 0.000 0.219 16 R C 1.994 178.082 176.300 -0.353 0.000 1.080 16 R CA 0.770 56.703 56.100 -0.278 0.000 0.995 16 R CB -0.297 29.872 30.300 -0.219 0.000 0.875 16 R HN 0.421 nan 8.270 nan 0.000 0.462 17 L N 0.017 121.025 121.223 -0.358 0.000 2.607 17 L HA 0.135 4.479 4.340 0.006 0.000 0.228 17 L C -0.189 176.725 176.870 0.074 0.000 1.123 17 L CA -0.503 54.128 54.840 -0.348 0.000 0.890 17 L CB 0.134 42.077 42.059 -0.194 0.000 1.103 17 L HN 0.047 nan 8.230 nan 0.000 0.468 18 Y N 1.673 121.988 120.300 0.024 0.000 2.805 18 Y HA -0.008 4.546 4.550 0.006 0.000 0.337 18 Y C -1.114 174.899 175.900 0.189 0.000 1.252 18 Y CA -2.297 55.855 58.100 0.086 0.000 1.515 18 Y CB -0.240 38.250 38.460 0.050 0.000 1.305 18 Y HN 0.039 nan 8.280 nan 0.000 0.600 19 P HA 0.001 nan 4.420 nan 0.000 0.262 19 P C 1.009 178.403 177.300 0.158 0.000 1.304 19 P CA 0.517 63.714 63.100 0.160 0.000 0.859 19 P CB 0.074 31.801 31.700 0.045 0.000 1.310 20 V N -1.283 118.765 119.914 0.224 0.000 3.217 20 V HA -0.012 4.111 4.120 0.006 0.000 0.264 20 V C 1.478 177.661 176.094 0.149 0.000 1.135 20 V CA 2.009 64.403 62.300 0.157 0.000 1.142 20 V CB -1.898 30.021 31.823 0.159 0.000 0.754 20 V HN 0.187 nan 8.190 nan 0.000 0.484 21 T N -4.017 110.674 114.554 0.228 0.000 3.134 21 T HA 0.336 4.689 4.350 0.006 0.000 0.260 21 T C 1.396 176.243 174.700 0.245 0.000 1.027 21 T CA 0.218 62.446 62.100 0.214 0.000 0.913 21 T CB 0.129 69.110 68.868 0.188 0.000 1.046 21 T HN 0.363 nan 8.240 nan 0.000 0.553 22 M N 1.026 120.707 119.600 0.135 0.000 2.175 22 M HA 0.145 4.629 4.480 0.006 0.000 0.264 22 M C 2.210 178.507 176.300 -0.005 0.000 1.063 22 M CA 1.698 56.975 55.300 -0.039 0.000 1.119 22 M CB -0.060 32.423 32.600 -0.195 0.000 1.377 22 M HN 0.517 nan 8.290 nan 0.000 0.415 23 A N -0.840 121.986 122.820 0.010 0.000 2.545 23 A HA 0.430 4.754 4.320 0.006 0.000 0.263 23 A C 0.007 177.593 177.584 0.004 0.000 1.202 23 A CA -0.248 51.789 52.037 0.001 0.000 0.959 23 A CB 0.665 19.656 19.000 -0.016 0.000 1.124 23 A HN 0.159 nan 8.150 nan 0.000 0.543 24 V N 0.622 120.551 119.914 0.025 0.000 2.525 24 V HA 0.399 4.522 4.120 0.006 0.000 0.299 24 V C 0.421 176.537 176.094 0.037 0.000 1.034 24 V CA -0.748 61.558 62.300 0.009 0.000 0.863 24 V CB 1.537 33.364 31.823 0.008 0.000 0.999 24 V HN 0.342 nan 8.190 nan 0.000 0.423 25 S N 3.360 119.071 115.700 0.017 0.000 2.558 25 S HA 0.016 4.490 4.470 0.006 0.000 0.293 25 S C 1.396 176.055 174.600 0.099 0.000 1.292 25 S CA 0.339 58.589 58.200 0.082 0.000 1.063 25 S CB 0.458 63.727 63.200 0.116 0.000 0.831 25 S HN 0.886 nan 8.310 nan 0.000 0.499 26 K N 3.037 123.507 120.400 0.116 0.000 2.113 26 K HA -0.199 4.124 4.320 0.006 0.000 0.208 26 K C 1.563 178.244 176.600 0.135 0.000 1.047 26 K CA 1.967 58.311 56.287 0.096 0.000 0.928 26 K CB -0.161 32.377 32.500 0.062 0.000 0.716 26 K HN 0.658 nan 8.250 nan 0.000 0.446 27 Q N 0.008 119.949 119.800 0.235 0.000 2.444 27 Q HA 0.138 4.481 4.340 0.006 0.000 0.206 27 Q C 1.063 177.271 176.000 0.346 0.000 0.948 27 Q CA 0.414 56.410 55.803 0.321 0.000 0.946 27 Q CB 0.398 29.380 28.738 0.406 0.000 1.027 27 Q HN 0.346 nan 8.270 nan 0.000 0.513 28 L N -0.702 120.621 121.223 0.167 0.000 2.664 28 L HA 0.235 4.579 4.340 0.006 0.000 0.233 28 L C -0.061 176.824 176.870 0.024 0.000 1.113 28 L CA -0.190 54.666 54.840 0.026 0.000 0.896 28 L CB 0.362 42.313 42.059 -0.180 0.000 1.163 28 L HN 0.145 nan 8.230 nan 0.000 0.497 29 L N 2.259 123.515 121.223 0.055 0.000 2.461 29 L HA 0.140 4.483 4.340 0.006 0.000 0.272 29 L C -1.955 174.945 176.870 0.050 0.000 1.197 29 L CA -1.566 53.300 54.840 0.043 0.000 0.836 29 L CB -0.026 42.063 42.059 0.051 0.000 1.105 29 L HN -0.160 nan 8.230 nan 0.000 0.477 30 P HA 0.148 nan 4.420 nan 0.000 0.281 30 P C -0.849 176.495 177.300 0.072 0.000 1.252 30 P CA -0.214 62.912 63.100 0.044 0.000 0.778 30 P CB 0.998 32.705 31.700 0.012 0.000 0.895 31 I N 6.012 126.655 120.570 0.122 0.000 2.310 31 I HA 0.110 4.284 4.170 0.006 0.000 0.287 31 I C 1.111 177.368 176.117 0.235 0.000 1.073 31 I CA -0.282 61.069 61.300 0.084 0.000 1.216 31 I CB -1.124 36.774 38.000 -0.170 0.000 1.415 31 I HN 0.531 nan 8.210 nan 0.000 0.480 32 Y N 5.865 126.185 120.300 0.034 0.000 2.852 32 Y HA -0.434 4.120 4.550 0.006 0.000 0.469 32 Y C 1.068 177.001 175.900 0.055 0.000 1.168 32 Y CA 2.058 60.180 58.100 0.036 0.000 2.632 32 Y CB -0.855 37.621 38.460 0.027 0.000 1.196 32 Y HN 0.712 nan 8.280 nan 0.000 0.624 33 D N 1.938 122.098 120.400 -0.401 0.000 2.388 33 D HA 0.237 4.880 4.640 0.006 0.000 0.221 33 D C -0.372 175.879 176.300 -0.083 0.000 1.133 33 D CA 0.222 53.993 54.000 -0.382 0.000 0.831 33 D CB -0.048 40.413 40.800 -0.564 0.000 0.962 33 D HN 0.495 nan 8.370 nan 0.000 0.502 34 K N 0.392 120.791 120.400 -0.000 0.000 2.426 34 K HA 0.502 4.825 4.320 0.006 0.000 0.251 34 K C -2.962 173.578 176.600 -0.100 0.000 0.941 34 K CA -2.229 53.971 56.287 -0.145 0.000 0.808 34 K CB 2.254 34.680 32.500 -0.123 0.000 1.265 34 K HN -0.212 nan 8.250 nan 0.000 0.432 35 P HA -0.013 nan 4.420 nan 0.000 0.266 35 P C 0.521 177.926 177.300 0.175 0.000 1.195 35 P CA 0.008 63.060 63.100 -0.078 0.000 0.768 35 P CB 0.508 32.134 31.700 -0.124 0.000 0.838 36 M N 3.696 123.444 119.600 0.247 0.000 2.108 36 M HA -0.213 4.270 4.480 0.006 0.000 0.257 36 M C 1.631 178.211 176.300 0.467 0.000 1.071 36 M CA 1.999 57.506 55.300 0.345 0.000 1.093 36 M CB -0.467 32.252 32.600 0.199 0.000 1.345 36 M HN 0.326 nan 8.290 nan 0.000 0.403 37 I N -0.236 120.583 120.570 0.414 0.000 2.700 37 I HA -0.301 3.873 4.170 0.006 0.000 0.261 37 I C 1.396 177.780 176.117 0.444 0.000 1.219 37 I CA 0.933 62.478 61.300 0.409 0.000 1.463 37 I CB -0.186 38.073 38.000 0.432 0.000 1.092 37 I HN 0.318 nan 8.210 nan 0.000 0.452 38 Y N 0.219 120.631 120.300 0.188 0.000 2.256 38 Y HA -0.269 4.284 4.550 0.006 0.000 0.288 38 Y C 2.082 177.934 175.900 -0.080 0.000 1.155 38 Y CA 1.360 59.459 58.100 -0.001 0.000 1.203 38 Y CB -1.081 37.279 38.460 -0.168 0.000 0.980 38 Y HN 0.267 nan 8.280 nan 0.000 0.530 39 Y N -0.197 120.271 120.300 0.281 0.000 2.130 39 Y HA -0.102 4.451 4.550 0.005 0.000 0.287 39 Y C -0.018 176.006 175.900 0.207 0.000 1.124 39 Y CA 1.147 59.378 58.100 0.218 0.000 1.118 39 Y CB -2.030 36.549 38.460 0.198 0.000 0.994 39 Y HN 0.023 nan 8.280 nan 0.000 0.497 40 P HA -0.180 nan 4.420 nan 0.000 0.218 40 P C 1.774 179.169 177.300 0.159 0.000 1.148 40 P CA 1.267 64.528 63.100 0.268 0.000 0.822 40 P CB -0.007 31.828 31.700 0.225 0.000 0.784 41 L N 0.203 121.509 121.223 0.139 0.000 2.046 41 L HA -0.082 4.262 4.340 0.006 0.000 0.208 41 L C 2.317 179.207 176.870 0.033 0.000 1.077 41 L CA 2.029 56.913 54.840 0.074 0.000 0.747 41 L CB -1.503 40.602 42.059 0.078 0.000 0.896 41 L HN -0.154 nan 8.230 nan 0.000 0.432 42 S N -1.043 114.661 115.700 0.008 0.000 2.382 42 S HA -0.174 4.300 4.470 0.006 0.000 0.228 42 S C 1.790 176.410 174.600 0.033 0.000 1.027 42 S CA 1.594 59.779 58.200 -0.024 0.000 0.991 42 S CB -0.551 62.620 63.200 -0.049 0.000 0.823 42 S HN 0.599 nan 8.310 nan 0.000 0.469 43 T N 3.131 117.735 114.554 0.082 0.000 2.708 43 T HA -0.003 4.351 4.350 0.006 0.000 0.266 43 T C 1.746 176.454 174.700 0.013 0.000 1.037 43 T CA 1.057 63.191 62.100 0.057 0.000 1.146 43 T CB -0.491 68.424 68.868 0.078 0.000 0.865 43 T HN 0.275 nan 8.240 nan 0.000 0.435 44 L N 0.206 121.438 121.223 0.015 0.000 2.042 44 L HA -0.125 4.219 4.340 0.006 0.000 0.210 44 L C 2.697 179.611 176.870 0.074 0.000 1.076 44 L CA 1.414 56.266 54.840 0.019 0.000 0.749 44 L CB -0.642 41.422 42.059 0.009 0.000 0.893 44 L HN 0.331 nan 8.230 nan 0.000 0.432 45 M N -0.484 119.169 119.600 0.089 0.000 2.117 45 M HA -0.216 4.268 4.480 0.006 0.000 0.262 45 M C 2.229 178.611 176.300 0.137 0.000 1.065 45 M CA 1.703 57.103 55.300 0.166 0.000 1.114 45 M CB -0.363 32.316 32.600 0.131 0.000 1.361 45 M HN 0.223 nan 8.290 nan 0.000 0.408 46 L N -0.354 120.902 121.223 0.055 0.000 2.265 46 L HA -0.104 4.240 4.340 0.006 0.000 0.215 46 L C 2.267 179.171 176.870 0.056 0.000 1.117 46 L CA 0.524 55.380 54.840 0.026 0.000 0.782 46 L CB -0.681 41.381 42.059 0.004 0.000 0.914 46 L HN 0.278 nan 8.230 nan 0.000 0.441 47 A N -0.520 122.353 122.820 0.089 0.000 2.307 47 A HA 0.373 4.696 4.320 0.006 0.000 0.218 47 A C 1.674 179.339 177.584 0.135 0.000 1.228 47 A CA 0.575 52.682 52.037 0.116 0.000 0.857 47 A CB -0.302 18.815 19.000 0.194 0.000 0.897 47 A HN 0.478 nan 8.150 nan 0.000 0.495 48 G N -0.522 108.378 108.800 0.167 0.000 2.148 48 G HA2 -0.230 3.734 3.960 0.006 0.000 0.254 48 G HA3 -0.230 3.734 3.960 0.006 0.000 0.254 48 G C 0.094 175.072 174.900 0.131 0.000 0.981 48 G CA 0.293 45.514 45.100 0.201 0.000 0.670 48 G HN 0.502 nan 8.290 nan 0.000 0.528 49 I N 0.630 121.274 120.570 0.124 0.000 2.379 49 I HA 0.281 4.454 4.170 0.006 0.000 0.290 49 I C 1.534 177.680 176.117 0.048 0.000 1.063 49 I CA -0.336 61.009 61.300 0.075 0.000 1.351 49 I CB 0.812 38.856 38.000 0.073 0.000 1.410 49 I HN 0.065 nan 8.210 nan 0.000 0.505 50 R N 3.187 123.672 120.500 -0.026 0.000 2.446 50 R HA 0.179 4.522 4.340 0.006 0.000 0.254 50 R C -0.693 175.601 176.300 -0.011 0.000 0.918 50 R CA -0.115 55.933 56.100 -0.087 0.000 1.069 50 R CB 0.434 30.556 30.300 -0.298 0.000 1.194 50 R HN 0.561 nan 8.270 nan 0.000 0.534 51 D N 1.010 121.438 120.400 0.047 0.000 2.425 51 D HA 0.434 5.077 4.640 0.006 0.000 0.240 51 D C -0.678 175.784 176.300 0.271 0.000 1.080 51 D CA -0.060 54.023 54.000 0.138 0.000 0.836 51 D CB 1.668 42.535 40.800 0.113 0.000 1.125 51 D HN -0.057 nan 8.370 nan 0.000 0.525 52 I N 2.076 122.735 120.570 0.148 0.000 2.569 52 I HA 0.287 4.460 4.170 0.006 0.000 0.290 52 I C -1.251 174.626 176.117 -0.400 0.000 1.088 52 I CA -1.158 60.119 61.300 -0.039 0.000 1.047 52 I CB 2.158 40.124 38.000 -0.057 0.000 1.237 52 I HN 0.099 nan 8.210 nan 0.000 0.421 53 L N 7.733 128.497 121.223 -0.765 0.000 2.282 53 L HA 0.603 4.946 4.340 0.006 0.000 0.288 53 L C -0.903 175.633 176.870 -0.556 0.000 1.033 53 L CA 0.031 54.335 54.840 -0.893 0.000 0.807 53 L CB 1.060 42.309 42.059 -1.350 0.000 1.209 53 L HN 0.388 nan 8.230 nan 0.000 0.423 54 I N 6.575 126.814 120.570 -0.551 0.000 2.339 54 I HA 0.371 4.545 4.170 0.006 0.000 0.290 54 I C -0.531 175.415 176.117 -0.284 0.000 0.994 54 I CA -0.360 60.683 61.300 -0.428 0.000 1.191 54 I CB 1.326 39.017 38.000 -0.515 0.000 1.343 54 I HN 0.511 nan 8.210 nan 0.000 0.458 55 I N 5.592 126.021 120.570 -0.235 0.000 2.339 55 I HA 0.390 4.563 4.170 0.006 0.000 0.290 55 I C 0.156 176.198 176.117 -0.125 0.000 0.994 55 I CA 0.087 61.296 61.300 -0.151 0.000 1.191 55 I CB 1.715 39.622 38.000 -0.156 0.000 1.343 55 I HN 0.538 nan 8.210 nan 0.000 0.458 56 S N 3.320 118.993 115.700 -0.045 0.000 2.794 56 S HA 0.589 5.063 4.470 0.006 0.000 0.299 56 S C -0.245 174.393 174.600 0.063 0.000 1.179 56 S CA -0.478 57.726 58.200 0.007 0.000 0.838 56 S CB 1.668 64.901 63.200 0.055 0.000 1.206 56 S HN 0.702 nan 8.310 nan 0.000 0.523 57 T N 0.542 115.160 114.554 0.108 0.000 2.788 57 T HA 0.412 4.766 4.350 0.006 0.000 0.287 57 T C -2.113 172.637 174.700 0.083 0.000 1.007 57 T CA -0.998 61.153 62.100 0.086 0.000 1.005 57 T CB 0.282 69.206 68.868 0.093 0.000 1.012 57 T HN 0.343 nan 8.240 nan 0.000 0.530 58 P HA -0.127 nan 4.420 nan 0.000 0.216 58 P C 1.948 179.273 177.300 0.043 0.000 1.153 58 P CA 0.957 64.083 63.100 0.044 0.000 0.848 58 P CB -0.016 31.702 31.700 0.030 0.000 0.787 59 Q N -0.728 119.098 119.800 0.044 0.000 2.172 59 Q HA -0.106 4.238 4.340 0.006 0.000 0.200 59 Q C 0.824 176.842 176.000 0.030 0.000 0.964 59 Q CA 1.585 57.406 55.803 0.029 0.000 0.855 59 Q CB -0.923 27.829 28.738 0.023 0.000 0.918 59 Q HN 0.250 nan 8.270 nan 0.000 0.444 60 D N 0.426 120.869 120.400 0.072 0.000 2.389 60 D HA 0.070 4.713 4.640 0.006 0.000 0.206 60 D C 1.301 177.710 176.300 0.181 0.000 1.055 60 D CA 0.494 54.536 54.000 0.071 0.000 0.856 60 D CB 0.386 41.255 40.800 0.115 0.000 0.957 60 D HN 0.185 nan 8.370 nan 0.000 0.509 61 T N 1.762 116.448 114.554 0.219 0.000 2.699 61 T HA -0.116 4.237 4.350 0.006 0.000 0.268 61 T C -0.934 173.816 174.700 0.083 0.000 1.036 61 T CA 1.196 63.444 62.100 0.245 0.000 1.147 61 T CB -0.859 68.091 68.868 0.136 0.000 0.862 61 T HN 0.183 nan 8.240 nan 0.000 0.446 62 P HA 0.018 nan 4.420 nan 0.000 0.221 62 P C 1.550 178.795 177.300 -0.093 0.000 1.150 62 P CA 0.769 63.820 63.100 -0.081 0.000 0.800 62 P CB 0.032 31.695 31.700 -0.061 0.000 0.787 63 R N -1.116 119.324 120.500 -0.100 0.000 2.075 63 R HA -0.023 4.320 4.340 0.006 0.000 0.232 63 R C 2.129 178.309 176.300 -0.200 0.000 1.126 63 R CA 1.239 57.228 56.100 -0.184 0.000 0.963 63 R CB -1.613 28.525 30.300 -0.270 0.000 0.858 63 R HN 0.286 nan 8.270 nan 0.000 0.435 64 F N 1.717 121.668 119.950 0.003 0.000 2.216 64 F HA -0.145 4.387 4.527 0.007 0.000 0.300 64 F C 2.561 178.352 175.800 -0.014 0.000 1.085 64 F CA 1.224 59.269 58.000 0.075 0.000 1.326 64 F CB -0.394 38.729 39.000 0.206 0.000 1.027 64 F HN 0.096 nan 8.300 nan 0.000 0.497 65 Q N -0.383 119.350 119.800 -0.112 0.000 2.123 65 Q HA -0.236 4.108 4.340 0.006 0.000 0.199 65 Q C 2.260 178.182 176.000 -0.129 0.000 0.966 65 Q CA 1.312 56.911 55.803 -0.340 0.000 0.845 65 Q CB -0.352 28.069 28.738 -0.528 0.000 0.907 65 Q HN 0.510 nan 8.270 nan 0.000 0.439 66 Q N 0.601 120.343 119.800 -0.096 0.000 2.124 66 Q HA -0.201 4.142 4.340 0.006 0.000 0.202 66 Q C 2.048 178.028 176.000 -0.034 0.000 0.977 66 Q CA 1.113 56.875 55.803 -0.069 0.000 0.850 66 Q CB 0.023 28.716 28.738 -0.075 0.000 0.901 66 Q HN 0.312 nan 8.270 nan 0.000 0.429 67 L N -0.323 120.904 121.223 0.007 0.000 2.095 67 L HA -0.017 4.327 4.340 0.006 0.000 0.204 67 L C 1.638 178.560 176.870 0.086 0.000 1.080 67 L CA 1.574 56.455 54.840 0.068 0.000 0.759 67 L CB 0.011 42.145 42.059 0.124 0.000 0.914 67 L HN 0.262 nan 8.230 nan 0.000 0.439 68 L N -1.357 119.931 121.223 0.108 0.000 2.575 68 L HA 0.433 4.777 4.340 0.006 0.000 0.228 68 L C 1.517 178.355 176.870 -0.053 0.000 1.075 68 L CA 0.216 55.086 54.840 0.050 0.000 0.867 68 L CB -0.574 41.642 42.059 0.262 0.000 1.097 68 L HN 0.440 nan 8.230 nan 0.000 0.485 69 G N 2.200 110.996 108.800 -0.007 0.000 2.582 69 G HA2 -0.413 3.551 3.960 0.006 0.000 0.288 69 G HA3 -0.413 3.551 3.960 0.006 0.000 0.288 69 G C 0.232 175.181 174.900 0.082 0.000 1.247 69 G CA 0.552 45.636 45.100 -0.027 0.000 0.972 69 G HN 0.515 nan 8.290 nan 0.000 0.557 70 D N 0.564 120.984 120.400 0.033 0.000 2.340 70 D HA 0.403 5.047 4.640 0.006 0.000 0.217 70 D C 1.785 178.098 176.300 0.023 0.000 1.081 70 D CA 1.051 55.101 54.000 0.083 0.000 0.842 70 D CB -0.309 40.524 40.800 0.055 0.000 0.934 70 D HN 2.166 nan 8.370 nan 0.000 0.511 71 G N 0.666 109.430 108.800 -0.061 0.000 2.189 71 G HA2 -0.402 3.562 3.960 0.006 0.000 0.267 71 G HA3 -0.402 3.562 3.960 0.006 0.000 0.267 71 G C 1.271 176.140 174.900 -0.052 0.000 0.975 71 G CA 1.017 46.061 45.100 -0.094 0.000 0.644 71 G HN 0.666 nan 8.290 nan 0.000 0.537 72 S N 0.388 116.055 115.700 -0.055 0.000 2.442 72 S HA -0.164 4.310 4.470 0.006 0.000 0.236 72 S C 2.106 176.697 174.600 -0.015 0.000 1.007 72 S CA 1.646 59.838 58.200 -0.013 0.000 0.965 72 S CB -0.236 62.957 63.200 -0.012 0.000 0.773 72 S HN 0.927 nan 8.310 nan 0.000 0.504 73 Q N -0.256 119.462 119.800 -0.137 0.000 2.364 73 Q HA -0.077 4.267 4.340 0.006 0.000 0.207 73 Q C 0.556 176.594 176.000 0.062 0.000 0.970 73 Q CA 0.797 56.516 55.803 -0.140 0.000 0.888 73 Q CB -0.428 28.095 28.738 -0.358 0.000 0.951 73 Q HN 0.804 nan 8.270 nan 0.000 0.469 74 W N 0.084 121.436 121.300 0.086 0.000 2.846 74 W HA 0.481 5.144 4.660 0.006 0.000 0.391 74 W C 0.709 177.345 176.519 0.195 0.000 1.011 74 W CA -0.177 57.246 57.345 0.129 0.000 1.832 74 W CB 0.230 29.750 29.460 0.099 0.000 1.151 74 W HN 0.381 nan 8.180 nan 0.000 0.582 75 G N 1.140 110.121 108.800 0.302 0.000 2.143 75 G HA2 -0.289 3.675 3.960 0.006 0.000 0.248 75 G HA3 -0.289 3.675 3.960 0.006 0.000 0.248 75 G C -0.002 174.924 174.900 0.043 0.000 0.991 75 G CA 0.291 45.497 45.100 0.177 0.000 0.689 75 G HN 0.169 nan 8.290 nan 0.000 0.522 76 L N -0.617 120.675 121.223 0.115 0.000 2.335 76 L HA 0.662 5.006 4.340 0.006 0.000 0.268 76 L C 0.260 177.150 176.870 0.035 0.000 1.016 76 L CA -1.316 53.560 54.840 0.060 0.000 0.805 76 L CB 1.338 43.490 42.059 0.155 0.000 1.311 76 L HN 0.099 nan 8.230 nan 0.000 0.456 77 N N 1.575 120.291 118.700 0.026 0.000 2.524 77 N HA 0.427 5.170 4.740 0.006 0.000 0.261 77 N C -1.584 173.938 175.510 0.020 0.000 0.998 77 N CA -0.298 52.770 53.050 0.031 0.000 0.915 77 N CB 0.838 39.348 38.487 0.039 0.000 1.187 77 N HN 0.489 nan 8.380 nan 0.000 0.507 78 L N 2.192 123.412 121.223 -0.006 0.000 2.309 78 L HA 0.500 4.843 4.340 0.006 0.000 0.282 78 L C 0.336 177.111 176.870 -0.159 0.000 1.036 78 L CA -0.616 54.147 54.840 -0.128 0.000 0.806 78 L CB 1.660 43.643 42.059 -0.127 0.000 1.220 78 L HN 0.345 nan 8.230 nan 0.000 0.429 79 Q N 1.837 121.415 119.800 -0.369 0.000 2.451 79 Q HA 0.588 4.932 4.340 0.006 0.000 0.281 79 Q C -1.821 173.884 176.000 -0.492 0.000 1.099 79 Q CA -0.859 54.805 55.803 -0.232 0.000 0.806 79 Q CB 3.132 31.796 28.738 -0.123 0.000 1.419 79 Q HN 0.384 nan 8.270 nan 0.000 0.427 80 Y N -0.219 120.024 120.300 -0.095 0.000 2.553 80 Y HA 0.628 5.182 4.550 0.007 0.000 0.347 80 Y C -0.579 175.271 175.900 -0.083 0.000 1.019 80 Y CA -0.920 57.124 58.100 -0.092 0.000 1.032 80 Y CB 2.516 40.953 38.460 -0.038 0.000 1.284 80 Y HN 0.421 nan 8.280 nan 0.000 0.466 81 K N 0.561 120.995 120.400 0.057 0.000 2.542 81 K HA 0.667 4.991 4.320 0.006 0.000 0.259 81 K C -2.105 174.503 176.600 0.014 0.000 0.932 81 K CA -0.547 55.747 56.287 0.013 0.000 0.820 81 K CB 2.034 34.505 32.500 -0.049 0.000 1.345 81 K HN 0.431 nan 8.250 nan 0.000 0.432 82 V N 2.309 122.234 119.914 0.018 0.000 2.465 82 V HA 0.342 4.465 4.120 0.006 0.000 0.279 82 V C 0.089 176.183 176.094 0.001 0.000 1.045 82 V CA -0.611 61.700 62.300 0.019 0.000 0.938 82 V CB 1.534 33.373 31.823 0.027 0.000 0.986 82 V HN 0.810 nan 8.190 nan 0.000 0.467 83 S N 6.139 121.838 115.700 -0.001 0.000 2.531 83 S HA 0.253 4.726 4.470 0.006 0.000 0.279 83 S C -0.861 173.739 174.600 -0.001 0.000 1.305 83 S CA -0.853 57.340 58.200 -0.011 0.000 1.058 83 S CB 0.949 64.141 63.200 -0.013 0.000 0.899 83 S HN 0.752 nan 8.310 nan 0.000 0.493 84 P HA 0.130 nan 4.420 nan 0.000 0.224 84 P C 0.059 177.360 177.300 0.003 0.000 1.159 84 P CA 0.171 63.272 63.100 0.001 0.000 0.824 84 P CB 0.222 31.921 31.700 -0.001 0.000 0.833 85 S N -0.272 115.428 115.700 -0.000 0.000 2.513 85 S HA 0.520 4.994 4.470 0.006 0.000 0.299 85 S C -1.968 172.634 174.600 0.004 0.000 1.087 85 S CA -1.681 56.521 58.200 0.003 0.000 1.012 85 S CB 1.393 64.593 63.200 0.001 0.000 1.044 85 S HN -0.277 nan 8.310 nan 0.000 0.485 86 P HA 0.028 nan 4.420 nan 0.000 0.216 86 P C -0.292 177.012 177.300 0.007 0.000 1.150 86 P CA 1.382 64.489 63.100 0.012 0.000 0.843 86 P CB 0.097 31.806 31.700 0.015 0.000 0.787 87 D N -3.425 116.978 120.400 0.005 0.000 2.758 87 D HA 0.461 5.105 4.640 0.006 0.000 0.279 87 D C 0.126 176.427 176.300 0.001 0.000 1.111 87 D CA -0.129 53.874 54.000 0.004 0.000 1.109 87 D CB 0.776 41.582 40.800 0.010 0.000 1.428 87 D HN 0.007 nan 8.370 nan 0.000 0.586 88 G N 0.569 109.371 108.800 0.003 0.000 2.643 88 G HA2 -0.180 3.783 3.960 0.006 0.000 0.280 88 G HA3 -0.180 3.783 3.960 0.006 0.000 0.280 88 G C 0.483 175.375 174.900 -0.014 0.000 1.120 88 G CA -0.248 44.853 45.100 0.002 0.000 1.165 88 G HN 0.228 nan 8.290 nan 0.000 0.540 89 L N 0.840 122.054 121.223 -0.016 0.000 2.093 89 L HA 0.153 4.496 4.340 0.006 0.000 0.208 89 L C 3.088 179.907 176.870 -0.085 0.000 1.085 89 L CA 2.922 57.731 54.840 -0.052 0.000 0.755 89 L CB -0.716 41.321 42.059 -0.037 0.000 0.904 89 L HN 0.862 nan 8.230 nan 0.000 0.435 90 A N -1.504 121.309 122.820 -0.011 0.000 2.125 90 A HA -0.249 4.075 4.320 0.006 0.000 0.219 90 A C 2.193 179.803 177.584 0.043 0.000 1.156 90 A CA 1.094 53.175 52.037 0.073 0.000 0.671 90 A CB -0.586 18.494 19.000 0.134 0.000 0.794 90 A HN 0.507 nan 8.150 nan 0.000 0.459 91 Q N -0.809 118.979 119.800 -0.019 0.000 2.443 91 Q HA -0.115 4.229 4.340 0.006 0.000 0.213 91 Q C 2.103 178.045 176.000 -0.095 0.000 0.982 91 Q CA 0.827 56.614 55.803 -0.027 0.000 0.894 91 Q CB -0.347 28.374 28.738 -0.028 0.000 0.947 91 Q HN 0.752 nan 8.270 nan 0.000 0.480 92 A N -0.220 122.453 122.820 -0.246 0.000 1.933 92 A HA -0.173 4.151 4.320 0.006 0.000 0.218 92 A C 1.498 178.856 177.584 -0.377 0.000 1.175 92 A CA 1.139 52.938 52.037 -0.397 0.000 0.628 92 A CB -0.665 17.945 19.000 -0.650 0.000 0.814 92 A HN 0.461 nan 8.150 nan 0.000 0.444 93 F N -0.366 119.552 119.950 -0.053 0.000 2.407 93 F HA 0.044 4.579 4.527 0.013 0.000 0.299 93 F C 1.959 177.744 175.800 -0.025 0.000 1.097 93 F CA 0.647 58.621 58.000 -0.043 0.000 1.422 93 F CB -0.280 38.664 39.000 -0.092 0.000 1.067 93 F HN 0.128 nan 8.300 nan 0.000 0.539 94 I N -0.101 120.536 120.570 0.111 0.000 2.277 94 I HA -0.216 3.958 4.170 0.006 0.000 0.243 94 I C 2.232 178.368 176.117 0.031 0.000 1.094 94 I CA 1.060 62.397 61.300 0.061 0.000 1.393 94 I CB -0.415 37.609 38.000 0.040 0.000 1.078 94 I HN 0.028 nan 8.210 nan 0.000 0.417 95 I N 0.969 121.537 120.570 -0.003 0.000 2.194 95 I HA -0.228 3.945 4.170 0.006 0.000 0.246 95 I C 1.992 178.112 176.117 0.005 0.000 1.093 95 I CA 1.702 62.992 61.300 -0.016 0.000 1.355 95 I CB -0.656 37.311 38.000 -0.055 0.000 1.046 95 I HN 0.291 nan 8.210 nan 0.000 0.413 96 G N -0.216 108.598 108.800 0.022 0.000 3.609 96 G HA2 0.034 3.997 3.960 0.006 0.000 0.280 96 G HA3 0.034 3.997 3.960 0.006 0.000 0.280 96 G C 1.105 176.100 174.900 0.158 0.000 1.155 96 G CA -0.262 44.900 45.100 0.103 0.000 0.876 96 G HN 0.355 nan 8.290 nan 0.000 0.535 97 E N 0.476 120.733 120.200 0.095 0.000 2.085 97 E HA -0.216 4.137 4.350 0.006 0.000 0.194 97 E C 1.967 178.588 176.600 0.034 0.000 0.994 97 E CA 1.423 57.862 56.400 0.065 0.000 0.801 97 E CB 0.035 29.756 29.700 0.035 0.000 0.743 97 E HN 0.640 nan 8.360 nan 0.000 0.453 98 E N -0.495 119.734 120.200 0.048 0.000 2.072 98 E HA -0.184 4.170 4.350 0.006 0.000 0.190 98 E C 1.960 178.585 176.600 0.042 0.000 0.982 98 E CA 0.897 57.311 56.400 0.023 0.000 0.803 98 E CB -0.318 29.404 29.700 0.036 0.000 0.755 98 E HN 0.333 nan 8.360 nan 0.000 0.453 99 F N 1.606 121.539 119.950 -0.029 0.000 2.091 99 F HA -0.219 4.312 4.527 0.006 0.000 0.299 99 F C 1.875 177.661 175.800 -0.023 0.000 1.103 99 F CA 1.720 59.704 58.000 -0.027 0.000 1.228 99 F CB -0.241 38.739 39.000 -0.032 0.000 0.984 99 F HN 0.025 nan 8.300 nan 0.000 0.477 100 I N 0.002 120.470 120.570 -0.170 0.000 2.315 100 I HA -0.061 4.113 4.170 0.006 0.000 0.248 100 I C 2.171 178.145 176.117 -0.238 0.000 1.117 100 I CA 0.888 62.036 61.300 -0.254 0.000 1.404 100 I CB -1.313 36.701 38.000 0.023 0.000 1.071 100 I HN 0.504 nan 8.210 nan 0.000 0.419 101 G N 1.182 109.859 108.800 -0.205 0.000 2.629 101 G HA2 -0.340 3.624 3.960 0.006 0.000 0.313 101 G HA3 -0.340 3.624 3.960 0.006 0.000 0.313 101 G C 0.622 175.314 174.900 -0.348 0.000 1.217 101 G CA 0.567 45.483 45.100 -0.306 0.000 0.994 101 G HN 0.444 nan 8.290 nan 0.000 0.549 102 H N 2.345 121.387 119.070 -0.046 0.000 2.586 102 H HA 0.240 4.799 4.556 0.005 0.000 0.273 102 H C 0.446 175.759 175.328 -0.024 0.000 0.997 102 H CA 0.547 56.579 56.048 -0.027 0.000 1.177 102 H CB 0.165 29.914 29.762 -0.022 0.000 1.471 102 H HN 0.449 nan 8.280 nan 0.000 0.538 103 D N 1.237 121.654 120.400 0.027 0.000 2.387 103 D HA 0.053 4.697 4.640 0.006 0.000 0.251 103 D C 0.057 176.379 176.300 0.037 0.000 1.141 103 D CA -0.268 53.742 54.000 0.016 0.000 0.987 103 D CB 1.292 42.065 40.800 -0.045 0.000 1.116 103 D HN 0.073 nan 8.370 nan 0.000 0.491 104 D N -0.036 120.399 120.400 0.059 0.000 2.344 104 D HA 0.190 4.834 4.640 0.006 0.000 0.244 104 D C -0.342 176.023 176.300 0.108 0.000 1.134 104 D CA 0.100 54.161 54.000 0.101 0.000 0.930 104 D CB 1.139 42.009 40.800 0.117 0.000 1.175 104 D HN 0.143 nan 8.370 nan 0.000 0.437 105 C N 0.726 120.129 119.300 0.172 0.000 2.797 105 C HA 0.764 5.227 4.460 0.006 0.000 0.306 105 C C -0.588 174.505 174.990 0.172 0.000 1.207 105 C CA -0.285 58.851 59.018 0.197 0.000 1.507 105 C CB 0.780 28.696 27.740 0.294 0.000 2.028 105 C HN 0.665 nan 8.230 nan 0.000 0.475 106 A N 3.569 126.397 122.820 0.013 0.000 2.320 106 A HA 0.887 5.211 4.320 0.006 0.000 0.334 106 A C -1.335 176.216 177.584 -0.054 0.000 1.147 106 A CA -0.486 51.385 52.037 -0.277 0.000 0.820 106 A CB 1.209 19.750 19.000 -0.764 0.000 1.218 106 A HN 1.096 nan 8.150 nan 0.000 0.482 107 L N 1.928 123.135 121.223 -0.027 0.000 2.410 107 L HA 0.768 5.112 4.340 0.006 0.000 0.270 107 L C -1.250 175.676 176.870 0.094 0.000 0.983 107 L CA -0.499 54.379 54.840 0.064 0.000 0.822 107 L CB 1.959 44.118 42.059 0.166 0.000 1.285 107 L HN 0.719 nan 8.230 nan 0.000 0.409 108 V N 5.905 125.850 119.914 0.052 0.000 2.789 108 V HA 0.564 4.687 4.120 0.006 0.000 0.311 108 V C -0.784 175.395 176.094 0.142 0.000 1.073 108 V CA -0.668 61.706 62.300 0.123 0.000 0.921 108 V CB 2.216 34.071 31.823 0.053 0.000 1.009 108 V HN 0.738 nan 8.190 nan 0.000 0.426 109 L N 5.533 126.895 121.223 0.232 0.000 2.371 109 L HA 0.411 4.754 4.340 0.006 0.000 0.272 109 L C 1.864 178.826 176.870 0.153 0.000 1.124 109 L CA 0.406 55.351 54.840 0.176 0.000 0.816 109 L CB 1.054 43.248 42.059 0.224 0.000 1.129 109 L HN 0.838 nan 8.230 nan 0.000 0.448 110 G N 1.300 110.154 108.800 0.090 0.000 2.475 110 G HA2 -0.276 3.687 3.960 0.006 0.000 0.220 110 G HA3 -0.276 3.687 3.960 0.006 0.000 0.220 110 G C 0.838 175.811 174.900 0.123 0.000 1.125 110 G CA 0.888 46.042 45.100 0.090 0.000 0.755 110 G HN 0.890 nan 8.290 nan 0.000 0.565 111 D N -0.690 119.769 120.400 0.099 0.000 2.342 111 D HA 0.027 4.670 4.640 0.006 0.000 0.221 111 D C 0.270 176.575 176.300 0.010 0.000 1.101 111 D CA -0.412 53.619 54.000 0.051 0.000 0.837 111 D CB -0.587 40.221 40.800 0.013 0.000 0.938 111 D HN 0.168 nan 8.370 nan 0.000 0.508 112 N N 0.824 119.577 118.700 0.088 0.000 2.425 112 N HA 0.284 5.028 4.740 0.006 0.000 0.268 112 N C -0.618 174.880 175.510 -0.020 0.000 0.991 112 N CA -0.472 52.592 53.050 0.022 0.000 0.931 112 N CB 1.610 40.249 38.487 0.253 0.000 1.130 112 N HN 0.071 nan 8.380 nan 0.000 0.493 113 I N 3.920 124.344 120.570 -0.245 0.000 2.354 113 I HA 0.318 4.492 4.170 0.006 0.000 0.286 113 I C -0.865 175.187 176.117 -0.108 0.000 1.007 113 I CA -0.505 60.740 61.300 -0.092 0.000 1.167 113 I CB 0.453 38.337 38.000 -0.192 0.000 1.320 113 I HN 0.251 nan 8.210 nan 0.000 0.458 114 F N 6.173 126.295 119.950 0.287 0.000 2.469 114 F HA 0.478 5.009 4.527 0.007 0.000 0.332 114 F C -0.367 175.663 175.800 0.383 0.000 1.103 114 F CA -0.762 57.423 58.000 0.308 0.000 0.979 114 F CB 1.448 40.573 39.000 0.208 0.000 1.137 114 F HN 0.296 nan 8.300 nan 0.000 0.463 115 Y N 1.110 121.663 120.300 0.422 0.000 2.421 115 Y HA 0.743 5.297 4.550 0.007 0.000 0.339 115 Y C -0.568 175.520 175.900 0.314 0.000 0.996 115 Y CA -1.125 57.189 58.100 0.357 0.000 1.046 115 Y CB 2.236 40.943 38.460 0.412 0.000 1.226 115 Y HN 0.745 nan 8.280 nan 0.000 0.445 116 G N 4.549 113.093 108.800 -0.426 0.000 2.219 116 G HA2 0.047 4.011 3.960 0.006 0.000 0.304 116 G HA3 0.047 4.011 3.960 0.006 0.000 0.304 116 G C -0.531 174.119 174.900 -0.417 0.000 1.712 116 G CA -0.584 44.196 45.100 -0.532 0.000 0.905 116 G HN 0.847 nan 8.290 nan 0.000 0.706 117 H N 1.534 120.316 119.070 -0.479 0.000 2.321 117 H HA -0.104 4.455 4.556 0.005 0.000 0.295 117 H C 1.204 176.427 175.328 -0.175 0.000 1.102 117 H CA 2.189 58.072 56.048 -0.274 0.000 1.266 117 H CB 0.367 30.009 29.762 -0.201 0.000 1.363 117 H HN 0.488 nan 8.280 nan 0.000 0.492 118 D N 0.490 120.914 120.400 0.040 0.000 2.349 118 D HA -0.052 4.591 4.640 0.006 0.000 0.224 118 D C 2.230 178.652 176.300 0.204 0.000 1.029 118 D CA -0.076 54.007 54.000 0.140 0.000 0.879 118 D CB -0.042 40.837 40.800 0.131 0.000 0.906 118 D HN 0.284 nan 8.370 nan 0.000 0.528 119 L N 1.481 122.827 121.223 0.206 0.000 2.042 119 L HA -0.078 4.265 4.340 0.006 0.000 0.210 119 L C -0.937 176.022 176.870 0.148 0.000 1.076 119 L CA 2.031 57.059 54.840 0.312 0.000 0.749 119 L CB -1.126 41.100 42.059 0.278 0.000 0.893 119 L HN -0.050 nan 8.230 nan 0.000 0.432 120 P HA -0.172 nan 4.420 nan 0.000 0.216 120 P C 1.333 178.654 177.300 0.036 0.000 1.153 120 P CA 1.642 64.761 63.100 0.033 0.000 0.848 120 P CB -0.043 31.657 31.700 0.001 0.000 0.787 121 K N -0.427 120.004 120.400 0.052 0.000 2.044 121 K HA -0.143 4.181 4.320 0.006 0.000 0.210 121 K C 2.143 178.757 176.600 0.024 0.000 1.049 121 K CA 1.238 57.548 56.287 0.038 0.000 0.927 121 K CB -0.977 31.556 32.500 0.055 0.000 0.713 121 K HN 0.152 nan 8.250 nan 0.000 0.443 122 L N 0.580 121.844 121.223 0.069 0.000 2.042 122 L HA -0.221 4.122 4.340 0.006 0.000 0.210 122 L C 2.569 179.446 176.870 0.012 0.000 1.076 122 L CA 1.435 56.301 54.840 0.043 0.000 0.749 122 L CB -0.251 41.906 42.059 0.163 0.000 0.893 122 L HN 0.313 nan 8.230 nan 0.000 0.432 123 M N -1.418 118.195 119.600 0.022 0.000 2.288 123 M HA -0.160 4.323 4.480 0.006 0.000 0.266 123 M C 2.059 178.229 176.300 -0.217 0.000 1.072 123 M CA 1.051 56.258 55.300 -0.156 0.000 1.132 123 M CB -0.232 32.315 32.600 -0.088 0.000 1.386 123 M HN 0.085 nan 8.290 nan 0.000 0.432 124 E N 1.192 121.338 120.200 -0.091 0.000 2.110 124 E HA -0.117 4.236 4.350 0.006 0.000 0.193 124 E C 1.894 178.434 176.600 -0.100 0.000 0.988 124 E CA 1.785 58.145 56.400 -0.067 0.000 0.804 124 E CB -0.103 29.582 29.700 -0.025 0.000 0.745 124 E HN 0.391 nan 8.360 nan 0.000 0.458 125 A N 0.717 123.468 122.820 -0.115 0.000 1.902 125 A HA -0.073 4.250 4.320 0.006 0.000 0.217 125 A C 2.431 179.904 177.584 -0.185 0.000 1.181 125 A CA 2.096 54.055 52.037 -0.130 0.000 0.623 125 A CB -1.010 17.911 19.000 -0.131 0.000 0.818 125 A HN 0.378 nan 8.150 nan 0.000 0.443 126 A N -0.816 121.824 122.820 -0.299 0.000 1.969 126 A HA 0.069 4.392 4.320 0.006 0.000 0.218 126 A C 2.173 179.586 177.584 -0.286 0.000 1.169 126 A CA 1.641 53.443 52.037 -0.392 0.000 0.635 126 A CB -0.676 17.897 19.000 -0.711 0.000 0.810 126 A HN 0.365 nan 8.150 nan 0.000 0.445 127 V N 0.760 120.526 119.914 -0.246 0.000 2.453 127 V HA -0.176 3.947 4.120 0.006 0.000 0.247 127 V C 2.130 178.218 176.094 -0.009 0.000 1.048 127 V CA 1.901 64.183 62.300 -0.030 0.000 1.049 127 V CB -0.791 31.047 31.823 0.026 0.000 0.672 127 V HN 0.538 nan 8.190 nan 0.000 0.457 128 N N 0.286 118.959 118.700 -0.045 0.000 2.216 128 N HA -0.081 4.663 4.740 0.006 0.000 0.183 128 N C 1.100 176.594 175.510 -0.025 0.000 1.017 128 N CA 0.479 53.513 53.050 -0.027 0.000 0.861 128 N CB -0.280 38.186 38.487 -0.034 0.000 0.986 128 N HN 0.520 nan 8.380 nan 0.000 0.428 129 K N 2.037 122.408 120.400 -0.048 0.000 2.550 129 K HA -0.127 4.197 4.320 0.006 0.000 0.280 129 K C 0.903 177.501 176.600 -0.003 0.000 0.987 129 K CA 0.626 56.891 56.287 -0.037 0.000 1.048 129 K CB 0.481 32.942 32.500 -0.066 0.000 0.879 129 K HN 0.327 nan 8.250 nan 0.000 0.491 130 E N 1.625 121.831 120.200 0.009 0.000 2.399 130 E HA 0.009 4.363 4.350 0.006 0.000 0.205 130 E C -0.256 176.373 176.600 0.048 0.000 0.906 130 E CA -0.297 56.120 56.400 0.028 0.000 0.998 130 E CB 0.383 30.095 29.700 0.020 0.000 1.002 130 E HN 0.473 nan 8.360 nan 0.000 0.501 131 S N 0.280 116.010 115.700 0.049 0.000 2.475 131 S HA 0.690 5.163 4.470 0.006 0.000 0.298 131 S C 0.596 175.265 174.600 0.115 0.000 1.119 131 S CA -0.069 58.180 58.200 0.082 0.000 1.085 131 S CB 1.679 64.917 63.200 0.064 0.000 1.028 131 S HN 0.584 nan 8.310 nan 0.000 0.489 132 G N 1.688 110.621 108.800 0.222 0.000 2.466 132 G HA2 0.420 4.384 3.960 0.006 0.000 0.218 132 G HA3 0.420 4.384 3.960 0.006 0.000 0.218 132 G C -0.298 174.601 174.900 -0.001 0.000 1.237 132 G CA -0.145 45.150 45.100 0.325 0.000 0.954 132 G HN 2.076 nan 8.290 nan 0.000 0.580 133 A N -1.599 121.064 122.820 -0.261 0.000 2.539 133 A HA 0.921 5.245 4.320 0.006 0.000 0.296 133 A C -0.334 177.085 177.584 -0.275 0.000 1.073 133 A CA 0.652 52.409 52.037 -0.466 0.000 0.700 133 A CB 1.902 20.295 19.000 -1.012 0.000 1.296 133 A HN 1.653 nan 8.150 nan 0.000 0.405 134 T N 1.065 115.481 114.554 -0.229 0.000 2.809 134 T HA 0.535 4.889 4.350 0.006 0.000 0.284 134 T C -0.694 173.922 174.700 -0.140 0.000 0.992 134 T CA -0.311 61.664 62.100 -0.208 0.000 0.957 134 T CB 1.280 70.015 68.868 -0.222 0.000 0.942 134 T HN 0.563 nan 8.240 nan 0.000 0.439 135 V N 3.421 123.204 119.914 -0.218 0.000 2.713 135 V HA 0.605 4.729 4.120 0.006 0.000 0.307 135 V C -0.946 174.971 176.094 -0.295 0.000 1.052 135 V CA -0.788 61.407 62.300 -0.175 0.000 0.967 135 V CB 1.507 33.241 31.823 -0.147 0.000 1.019 135 V HN 0.832 nan 8.190 nan 0.000 0.459 136 F N 2.887 122.606 119.950 -0.385 0.000 2.426 136 F HA 0.726 5.257 4.527 0.007 0.000 0.348 136 F C 0.413 176.017 175.800 -0.328 0.000 1.124 136 F CA -0.370 57.424 58.000 -0.344 0.000 1.008 136 F CB 1.688 40.486 39.000 -0.337 0.000 1.139 136 F HN 0.542 nan 8.300 nan 0.000 0.452 137 A N 3.822 126.522 122.820 -0.201 0.000 2.350 137 A HA 0.694 5.018 4.320 0.006 0.000 0.324 137 A C -2.191 175.437 177.584 0.075 0.000 1.118 137 A CA -0.586 51.395 52.037 -0.093 0.000 0.783 137 A CB 1.002 19.950 19.000 -0.087 0.000 1.236 137 A HN 0.679 nan 8.150 nan 0.000 0.457 138 Y N 2.127 122.336 120.300 -0.152 0.000 2.361 138 Y HA 0.350 4.903 4.550 0.005 0.000 0.337 138 Y C 0.025 175.756 175.900 -0.282 0.000 0.965 138 Y CA -0.676 57.320 58.100 -0.174 0.000 1.091 138 Y CB 1.076 39.360 38.460 -0.293 0.000 1.182 138 Y HN 0.824 nan 8.280 nan 0.000 0.450 139 H N 5.851 124.357 119.070 -0.940 0.000 3.004 139 H HA 0.401 4.961 4.556 0.006 0.000 0.316 139 H C -0.757 174.155 175.328 -0.692 0.000 1.014 139 H CA 0.834 56.259 56.048 -1.039 0.000 1.454 139 H CB 0.328 29.551 29.762 -0.899 0.000 1.472 139 H HN 0.602 nan 8.280 nan 0.000 0.571 140 V N 2.726 122.391 119.914 -0.415 0.000 3.046 140 V HA 0.325 4.449 4.120 0.006 0.000 0.316 140 V C 0.559 176.632 176.094 -0.035 0.000 1.104 140 V CA -1.099 61.141 62.300 -0.100 0.000 1.006 140 V CB 2.097 33.875 31.823 -0.076 0.000 1.058 140 V HN 0.628 nan 8.190 nan 0.000 0.440 141 N N 1.208 119.957 118.700 0.083 0.000 2.422 141 N HA 0.064 4.808 4.740 0.006 0.000 0.181 141 N C 0.053 175.609 175.510 0.077 0.000 1.080 141 N CA 1.012 54.112 53.050 0.085 0.000 0.893 141 N CB -0.027 38.511 38.487 0.085 0.000 0.973 141 N HN 0.969 nan 8.380 nan 0.000 0.456 142 D N -1.405 119.072 120.400 0.129 0.000 2.861 142 D HA 0.230 4.874 4.640 0.006 0.000 0.357 142 D C -2.248 174.183 176.300 0.218 0.000 1.250 142 D CA -1.539 52.549 54.000 0.146 0.000 0.802 142 D CB 0.866 41.750 40.800 0.140 0.000 1.141 142 D HN -0.074 nan 8.370 nan 0.000 0.489 143 P HA -0.238 nan 4.420 nan 0.000 0.217 143 P C 1.567 178.989 177.300 0.204 0.000 1.148 143 P CA 1.442 64.648 63.100 0.177 0.000 0.834 143 P CB 0.150 31.886 31.700 0.059 0.000 0.783 144 E N 0.122 120.393 120.200 0.119 0.000 2.396 144 E HA -0.211 4.142 4.350 0.006 0.000 0.200 144 E C 1.428 178.053 176.600 0.042 0.000 1.023 144 E CA 1.080 57.523 56.400 0.072 0.000 0.857 144 E CB -0.515 29.209 29.700 0.041 0.000 0.775 144 E HN 0.311 nan 8.360 nan 0.000 0.525 145 R N -0.331 120.180 120.500 0.019 0.000 2.223 145 R HA 0.141 4.484 4.340 0.006 0.000 0.198 145 R C 0.437 176.548 176.300 -0.315 0.000 0.984 145 R CA 0.413 56.381 56.100 -0.219 0.000 1.018 145 R CB -0.018 30.023 30.300 -0.431 0.000 0.945 145 R HN 0.242 nan 8.270 nan 0.000 0.479 146 Y N -0.068 120.288 120.300 0.092 0.000 2.699 146 Y HA 0.541 5.095 4.550 0.006 0.000 0.326 146 Y C 1.173 177.138 175.900 0.108 0.000 1.141 146 Y CA -1.323 56.852 58.100 0.126 0.000 1.246 146 Y CB 0.335 38.906 38.460 0.185 0.000 1.426 146 Y HN -0.120 nan 8.280 nan 0.000 0.559 147 G N 0.416 109.405 108.800 0.316 0.000 2.355 147 G HA2 0.460 4.423 3.960 0.006 0.000 0.276 147 G HA3 0.460 4.423 3.960 0.006 0.000 0.276 147 G C -1.276 173.739 174.900 0.192 0.000 1.198 147 G CA -0.251 44.976 45.100 0.213 0.000 0.876 147 G HN 0.324 nan 8.290 nan 0.000 0.478 148 V N 3.005 123.012 119.914 0.154 0.000 2.459 148 V HA 0.455 4.578 4.120 0.006 0.000 0.295 148 V C -0.023 176.147 176.094 0.128 0.000 1.029 148 V CA -0.861 61.523 62.300 0.139 0.000 0.874 148 V CB 1.641 33.540 31.823 0.126 0.000 0.985 148 V HN 0.545 nan 8.190 nan 0.000 0.438 149 V N 4.970 124.970 119.914 0.143 0.000 2.384 149 V HA 0.526 4.649 4.120 0.006 0.000 0.287 149 V C -0.149 176.086 176.094 0.236 0.000 1.020 149 V CA -0.236 62.155 62.300 0.151 0.000 0.850 149 V CB 1.544 33.419 31.823 0.086 0.000 0.987 149 V HN 1.028 nan 8.190 nan 0.000 0.436 150 E N 6.725 127.034 120.200 0.181 0.000 2.175 150 E HA 0.564 4.918 4.350 0.006 0.000 0.278 150 E C -1.355 175.355 176.600 0.182 0.000 0.969 150 E CA -0.556 55.923 56.400 0.131 0.000 0.796 150 E CB 1.341 31.070 29.700 0.048 0.000 1.104 150 E HN 0.675 nan 8.360 nan 0.000 0.395 151 F N 1.252 121.152 119.950 -0.083 0.000 2.650 151 F HA 0.490 5.019 4.527 0.003 0.000 0.320 151 F C -0.177 175.566 175.800 -0.095 0.000 1.091 151 F CA -1.346 56.595 58.000 -0.098 0.000 0.962 151 F CB 0.711 39.626 39.000 -0.142 0.000 1.363 151 F HN 0.220 nan 8.300 nan 0.000 0.482 152 D N 0.415 120.871 120.400 0.093 0.000 2.384 152 D HA 0.087 4.731 4.640 0.006 0.000 0.244 152 D C 0.457 176.749 176.300 -0.012 0.000 1.251 152 D CA 0.218 54.222 54.000 0.006 0.000 0.961 152 D CB 1.387 42.213 40.800 0.042 0.000 1.116 152 D HN 0.803 nan 8.370 nan 0.000 0.484 153 Q N -0.091 119.686 119.800 -0.039 0.000 2.378 153 Q HA -0.016 4.328 4.340 0.006 0.000 0.205 153 Q C 1.483 177.485 176.000 0.004 0.000 0.954 153 Q CA 0.557 56.341 55.803 -0.031 0.000 0.901 153 Q CB 0.389 29.101 28.738 -0.044 0.000 0.981 153 Q HN 0.223 nan 8.270 nan 0.000 0.483 154 K N -0.750 119.657 120.400 0.011 0.000 2.217 154 K HA 0.036 4.360 4.320 0.006 0.000 0.202 154 K C 1.137 177.737 176.600 0.001 0.000 1.051 154 K CA 1.087 57.375 56.287 0.001 0.000 0.952 154 K CB 0.336 32.835 32.500 -0.003 0.000 0.736 154 K HN 0.352 nan 8.250 nan 0.000 0.453 155 G N 1.084 109.916 108.800 0.053 0.000 2.154 155 G HA2 -0.178 3.786 3.960 0.006 0.000 0.186 155 G HA3 -0.178 3.786 3.960 0.006 0.000 0.186 155 G C -0.034 174.847 174.900 -0.032 0.000 1.000 155 G CA 0.073 45.178 45.100 0.008 0.000 0.664 155 G HN 0.202 nan 8.290 nan 0.000 0.513 156 T N 1.675 116.252 114.554 0.038 0.000 2.771 156 T HA 0.668 5.021 4.350 0.006 0.000 0.291 156 T C 0.759 175.504 174.700 0.074 0.000 0.954 156 T CA 0.466 62.579 62.100 0.022 0.000 1.045 156 T CB 1.671 70.552 68.868 0.021 0.000 0.917 156 T HN 1.332 nan 8.240 nan 0.000 0.484 157 A N 2.464 125.308 122.820 0.040 0.000 2.498 157 A HA 0.382 4.706 4.320 0.006 0.000 0.239 157 A C 1.378 179.010 177.584 0.081 0.000 1.068 157 A CA -0.273 51.810 52.037 0.078 0.000 0.766 157 A CB 0.041 19.062 19.000 0.035 0.000 1.003 157 A HN 1.091 nan 8.150 nan 0.000 0.497 158 V N -0.482 119.485 119.914 0.089 0.000 3.548 158 V HA 0.455 4.579 4.120 0.006 0.000 0.279 158 V C 0.324 176.452 176.094 0.057 0.000 1.446 158 V CA 0.995 63.331 62.300 0.059 0.000 1.023 158 V CB -0.739 31.107 31.823 0.039 0.000 0.820 158 V HN 1.604 nan 8.190 nan 0.000 0.438 159 S N 0.016 115.758 115.700 0.071 0.000 2.543 159 S HA 0.765 5.239 4.470 0.006 0.000 0.274 159 S C -1.449 173.200 174.600 0.082 0.000 1.149 159 S CA -0.676 57.564 58.200 0.067 0.000 0.866 159 S CB 1.761 64.994 63.200 0.054 0.000 1.111 159 S HN 0.309 nan 8.310 nan 0.000 0.457 160 L N 1.664 122.936 121.223 0.081 0.000 2.372 160 L HA 0.623 4.967 4.340 0.006 0.000 0.274 160 L C -0.707 176.215 176.870 0.087 0.000 0.988 160 L CA -0.346 54.549 54.840 0.092 0.000 0.833 160 L CB 1.869 43.989 42.059 0.102 0.000 1.236 160 L HN 0.791 nan 8.230 nan 0.000 0.410 161 E N 3.242 123.497 120.200 0.092 0.000 2.241 161 E HA 0.241 4.595 4.350 0.006 0.000 0.263 161 E C -1.155 175.502 176.600 0.095 0.000 0.882 161 E CA -0.877 55.573 56.400 0.083 0.000 0.769 161 E CB 2.352 32.095 29.700 0.071 0.000 1.185 161 E HN 0.352 nan 8.360 nan 0.000 0.415 162 E N 2.951 123.204 120.200 0.088 0.000 2.159 162 E HA 0.010 4.364 4.350 0.006 0.000 0.272 162 E C -0.545 176.100 176.600 0.075 0.000 1.138 162 E CA 0.089 56.543 56.400 0.090 0.000 0.915 162 E CB 0.261 30.008 29.700 0.078 0.000 1.028 162 E HN 0.442 nan 8.360 nan 0.000 0.423 163 K N 1.714 122.165 120.400 0.086 0.000 3.689 163 K HA -0.152 4.172 4.320 0.006 0.000 0.276 163 K C -2.278 174.354 176.600 0.053 0.000 0.932 163 K CA 0.108 56.433 56.287 0.063 0.000 0.758 163 K CB -1.010 31.510 32.500 0.032 0.000 1.500 163 K HN 0.404 nan 8.250 nan 0.000 0.448 164 P HA -0.068 nan 4.420 nan 0.000 0.271 164 P C 0.753 178.077 177.300 0.040 0.000 1.216 164 P CA -0.030 63.100 63.100 0.050 0.000 0.771 164 P CB 0.883 32.617 31.700 0.056 0.000 0.864 165 L N 1.553 122.795 121.223 0.031 0.000 2.141 165 L HA -0.108 4.236 4.340 0.006 0.000 0.209 165 L C 1.367 178.252 176.870 0.025 0.000 1.094 165 L CA 1.556 56.411 54.840 0.025 0.000 0.763 165 L CB -0.003 42.068 42.059 0.020 0.000 0.908 165 L HN 0.485 nan 8.230 nan 0.000 0.437 166 Q N 0.552 120.368 119.800 0.027 0.000 2.788 166 Q HA 0.263 4.606 4.340 0.006 0.000 0.285 166 Q C -2.378 173.639 176.000 0.029 0.000 1.063 166 Q CA -2.023 53.795 55.803 0.024 0.000 0.958 166 Q CB 0.863 29.613 28.738 0.020 0.000 1.211 166 Q HN -0.006 nan 8.270 nan 0.000 0.478 167 P HA -0.089 nan 4.420 nan 0.000 0.260 167 P C -0.128 177.192 177.300 0.033 0.000 1.172 167 P CA 0.235 63.361 63.100 0.042 0.000 0.760 167 P CB 0.767 32.493 31.700 0.043 0.000 0.773 168 K N 0.795 121.219 120.400 0.039 0.000 2.459 168 K HA 0.109 4.432 4.320 0.006 0.000 0.193 168 K C 0.808 177.421 176.600 0.021 0.000 1.030 168 K CA 0.601 56.904 56.287 0.026 0.000 1.026 168 K CB 0.137 32.655 32.500 0.030 0.000 0.809 168 K HN 0.517 nan 8.250 nan 0.000 0.504 169 S N -0.495 115.228 115.700 0.040 0.000 2.615 169 S HA 0.260 4.734 4.470 0.006 0.000 0.268 169 S C -0.791 173.833 174.600 0.040 0.000 1.146 169 S CA -0.781 57.452 58.200 0.054 0.000 0.818 169 S CB 0.784 64.044 63.200 0.100 0.000 1.111 169 S HN 0.033 nan 8.310 nan 0.000 0.465 170 N N 0.596 119.296 118.700 0.001 0.000 2.268 170 N HA 0.185 4.929 4.740 0.006 0.000 0.204 170 N C -1.247 174.002 175.510 -0.435 0.000 1.124 170 N CA 0.279 53.158 53.050 -0.285 0.000 0.838 170 N CB 0.057 38.158 38.487 -0.644 0.000 0.994 170 N HN 0.529 nan 8.380 nan 0.000 0.489 171 Y N 0.856 121.083 120.300 -0.122 0.000 2.353 171 Y HA 0.441 4.997 4.550 0.009 0.000 0.340 171 Y C 0.482 176.351 175.900 -0.053 0.000 0.972 171 Y CA -0.892 57.165 58.100 -0.071 0.000 1.157 171 Y CB 1.106 39.620 38.460 0.089 0.000 1.157 171 Y HN -0.079 nan 8.280 nan 0.000 0.495 172 A N 3.286 126.071 122.820 -0.057 0.000 2.354 172 A HA 0.550 4.874 4.320 0.006 0.000 0.269 172 A C -0.512 177.007 177.584 -0.108 0.000 1.109 172 A CA -0.616 51.376 52.037 -0.075 0.000 0.800 172 A CB 0.343 19.139 19.000 -0.340 0.000 1.045 172 A HN 0.558 nan 8.150 nan 0.000 0.489 173 V N 3.350 123.245 119.914 -0.031 0.000 2.455 173 V HA 0.303 4.426 4.120 0.006 0.000 0.273 173 V C 1.158 177.139 176.094 -0.188 0.000 1.045 173 V CA 0.259 62.507 62.300 -0.087 0.000 0.976 173 V CB 0.467 32.311 31.823 0.036 0.000 0.993 173 V HN 1.108 nan 8.190 nan 0.000 0.475 174 T N 1.942 116.251 114.554 -0.409 0.000 2.824 174 T HA 0.405 4.759 4.350 0.006 0.000 0.277 174 T C 1.056 175.665 174.700 -0.151 0.000 0.975 174 T CA 0.017 61.816 62.100 -0.503 0.000 0.966 174 T CB 1.421 69.808 68.868 -0.802 0.000 1.054 174 T HN 0.749 nan 8.240 nan 0.000 0.533 175 G N 0.047 108.969 108.800 0.203 0.000 3.474 175 G HA2 0.428 4.392 3.960 0.006 0.000 0.269 175 G HA3 0.428 4.392 3.960 0.006 0.000 0.269 175 G C -0.424 174.657 174.900 0.302 0.000 1.339 175 G CA -0.284 45.044 45.100 0.381 0.000 1.258 175 G HN 0.609 nan 8.290 nan 0.000 0.560 176 L N 0.567 121.679 121.223 -0.185 0.000 2.376 176 L HA 0.738 5.081 4.340 0.006 0.000 0.275 176 L C -1.742 174.852 176.870 -0.460 0.000 0.987 176 L CA -1.606 53.042 54.840 -0.320 0.000 0.828 176 L CB 1.182 42.754 42.059 -0.812 0.000 1.249 176 L HN 0.118 nan 8.230 nan 0.000 0.409 177 Y N 4.366 124.576 120.300 -0.149 0.000 2.492 177 Y HA 0.675 5.227 4.550 0.003 0.000 0.346 177 Y C -1.040 174.602 175.900 -0.430 0.000 0.997 177 Y CA -1.058 56.932 58.100 -0.182 0.000 1.025 177 Y CB 1.812 40.141 38.460 -0.219 0.000 1.263 177 Y HN 0.344 nan 8.280 nan 0.000 0.454 178 F N 1.993 121.739 119.950 -0.340 0.000 2.493 178 F HA 0.599 5.129 4.527 0.004 0.000 0.329 178 F C -0.930 174.555 175.800 -0.524 0.000 1.126 178 F CA -1.408 56.420 58.000 -0.287 0.000 0.937 178 F CB 1.188 40.131 39.000 -0.095 0.000 1.146 178 F HN 0.361 nan 8.300 nan 0.000 0.442 179 Y N 0.986 121.349 120.300 0.105 0.000 2.524 179 Y HA 0.389 4.939 4.550 0.001 0.000 0.344 179 Y C -0.036 175.896 175.900 0.053 0.000 1.012 179 Y CA -1.278 56.808 58.100 -0.023 0.000 1.068 179 Y CB 1.479 39.892 38.460 -0.080 0.000 1.249 179 Y HN 0.565 nan 8.280 nan 0.000 0.468 180 D N -0.542 120.007 120.400 0.249 0.000 2.423 180 D HA 0.045 4.688 4.640 0.006 0.000 0.255 180 D C 0.376 176.779 176.300 0.173 0.000 1.174 180 D CA -0.549 53.567 54.000 0.193 0.000 1.008 180 D CB 0.518 41.422 40.800 0.175 0.000 1.101 180 D HN 0.629 nan 8.370 nan 0.000 0.516 181 N N -0.901 117.868 118.700 0.115 0.000 2.348 181 N HA -0.213 4.530 4.740 0.006 0.000 0.185 181 N C 1.378 176.913 175.510 0.042 0.000 1.019 181 N CA 1.422 54.517 53.050 0.075 0.000 0.880 181 N CB -0.051 38.481 38.487 0.076 0.000 0.965 181 N HN 0.420 nan 8.380 nan 0.000 0.437 182 S N -1.138 114.596 115.700 0.057 0.000 2.547 182 S HA -0.068 4.406 4.470 0.006 0.000 0.235 182 S C 1.848 176.402 174.600 -0.076 0.000 0.980 182 S CA 0.655 58.851 58.200 -0.006 0.000 0.941 182 S CB -0.349 62.839 63.200 -0.020 0.000 0.763 182 S HN 0.208 nan 8.310 nan 0.000 0.532 183 V N 1.339 121.204 119.914 -0.082 0.000 2.453 183 V HA -0.077 4.046 4.120 0.006 0.000 0.247 183 V C 2.253 178.125 176.094 -0.370 0.000 1.048 183 V CA 1.614 63.719 62.300 -0.325 0.000 1.049 183 V CB -0.399 30.989 31.823 -0.725 0.000 0.672 183 V HN 0.495 nan 8.190 nan 0.000 0.457 184 V N 0.279 120.075 119.914 -0.197 0.000 2.332 184 V HA -0.225 3.899 4.120 0.006 0.000 0.248 184 V C 2.567 178.623 176.094 -0.063 0.000 1.055 184 V CA 2.322 64.582 62.300 -0.067 0.000 1.038 184 V CB -0.845 30.977 31.823 -0.001 0.000 0.651 184 V HN 0.644 nan 8.190 nan 0.000 0.450 185 E N 0.391 120.545 120.200 -0.076 0.000 2.051 185 E HA -0.189 4.164 4.350 0.006 0.000 0.192 185 E C 2.172 178.721 176.600 -0.085 0.000 0.991 185 E CA 1.684 58.046 56.400 -0.064 0.000 0.799 185 E CB -0.368 29.297 29.700 -0.059 0.000 0.748 185 E HN 0.541 nan 8.360 nan 0.000 0.449 186 M N -0.280 119.239 119.600 -0.136 0.000 2.080 186 M HA -0.179 4.305 4.480 0.006 0.000 0.260 186 M C 2.346 178.589 176.300 -0.095 0.000 1.068 186 M CA 1.793 57.009 55.300 -0.141 0.000 1.109 186 M CB -0.464 32.011 32.600 -0.207 0.000 1.342 186 M HN 0.218 nan 8.290 nan 0.000 0.405 187 A N 0.532 123.295 122.820 -0.095 0.000 1.898 187 A HA -0.154 4.169 4.320 0.006 0.000 0.216 187 A C 2.124 179.711 177.584 0.004 0.000 1.181 187 A CA 1.686 53.714 52.037 -0.016 0.000 0.620 187 A CB -0.507 18.539 19.000 0.078 0.000 0.819 187 A HN 0.415 nan 8.150 nan 0.000 0.442 188 K N -0.094 120.305 120.400 -0.003 0.000 2.063 188 K HA -0.095 4.228 4.320 0.006 0.000 0.208 188 K C 0.542 177.137 176.600 -0.008 0.000 1.048 188 K CA 1.415 57.703 56.287 0.000 0.000 0.928 188 K CB -0.111 32.387 32.500 -0.002 0.000 0.713 188 K HN 0.348 nan 8.250 nan 0.000 0.442 189 N N 0.691 119.378 118.700 -0.021 0.000 2.322 189 N HA 0.049 4.793 4.740 0.006 0.000 0.216 189 N C -0.651 174.847 175.510 -0.021 0.000 1.144 189 N CA 0.067 53.104 53.050 -0.022 0.000 0.830 189 N CB 0.221 38.690 38.487 -0.031 0.000 1.034 189 N HN 0.023 nan 8.380 nan 0.000 0.484 190 L N 0.615 121.830 121.223 -0.014 0.000 2.344 190 L HA 0.398 4.742 4.340 0.006 0.000 0.272 190 L C -0.205 176.665 176.870 0.000 0.000 1.035 190 L CA -0.297 54.538 54.840 -0.009 0.000 0.807 190 L CB 1.124 43.180 42.059 -0.005 0.000 1.237 190 L HN -0.141 nan 8.230 nan 0.000 0.442 191 K N 3.332 123.734 120.400 0.003 0.000 2.375 191 K HA 0.536 4.860 4.320 0.006 0.000 0.249 191 K C -2.499 174.107 176.600 0.011 0.000 0.942 191 K CA -1.808 54.483 56.287 0.007 0.000 0.806 191 K CB 1.252 33.755 32.500 0.005 0.000 1.227 191 K HN 0.358 nan 8.250 nan 0.000 0.430 192 P HA -0.106 nan 4.420 nan 0.000 0.266 192 P C 0.143 177.454 177.300 0.018 0.000 1.186 192 P CA 0.293 63.403 63.100 0.016 0.000 0.767 192 P CB 0.459 32.167 31.700 0.014 0.000 0.820 193 S N 1.453 117.167 115.700 0.022 0.000 2.484 193 S HA 0.291 4.765 4.470 0.006 0.000 0.256 193 S C 1.399 176.012 174.600 0.022 0.000 1.223 193 S CA 0.085 58.300 58.200 0.025 0.000 1.002 193 S CB -0.557 62.662 63.200 0.031 0.000 1.043 193 S HN 0.451 nan 8.310 nan 0.000 0.517 194 A N 0.065 122.899 122.820 0.023 0.000 2.235 194 A HA 0.128 4.452 4.320 0.006 0.000 0.208 194 A C 1.738 179.333 177.584 0.019 0.000 1.172 194 A CA 0.199 52.248 52.037 0.020 0.000 0.786 194 A CB -0.623 18.390 19.000 0.021 0.000 0.804 194 A HN 0.733 nan 8.150 nan 0.000 0.479 195 R N -1.600 118.912 120.500 0.020 0.000 2.577 195 R HA 0.396 4.739 4.340 0.006 0.000 0.344 195 R C 0.938 177.248 176.300 0.017 0.000 1.037 195 R CA 0.393 56.504 56.100 0.019 0.000 1.102 195 R CB 0.031 30.343 30.300 0.021 0.000 1.313 195 R HN 0.519 nan 8.270 nan 0.000 0.561 196 G N 1.595 110.404 108.800 0.016 0.000 2.157 196 G HA2 -0.287 3.677 3.960 0.006 0.000 0.239 196 G HA3 -0.287 3.677 3.960 0.006 0.000 0.239 196 G C -0.358 174.551 174.900 0.014 0.000 0.982 196 G CA 0.228 45.337 45.100 0.014 0.000 0.650 196 G HN 0.522 nan 8.290 nan 0.000 0.527 197 E N -0.143 120.067 120.200 0.017 0.000 2.366 197 E HA 0.652 5.006 4.350 0.006 0.000 0.278 197 E C -0.102 176.511 176.600 0.021 0.000 0.923 197 E CA -1.409 55.001 56.400 0.016 0.000 0.761 197 E CB 1.308 31.017 29.700 0.015 0.000 1.231 197 E HN 0.132 nan 8.360 nan 0.000 0.443 198 L N 2.042 123.277 121.223 0.020 0.000 2.361 198 L HA 0.303 4.647 4.340 0.006 0.000 0.278 198 L C 0.064 176.954 176.870 0.034 0.000 1.113 198 L CA -0.292 54.565 54.840 0.027 0.000 0.849 198 L CB -0.216 41.861 42.059 0.030 0.000 1.155 198 L HN 0.535 nan 8.230 nan 0.000 0.452 199 E N 2.870 123.095 120.200 0.042 0.000 2.242 199 E HA 0.263 4.617 4.350 0.006 0.000 0.275 199 E C 1.126 177.764 176.600 0.064 0.000 1.002 199 E CA -0.720 55.711 56.400 0.051 0.000 0.841 199 E CB 2.472 32.207 29.700 0.058 0.000 1.109 199 E HN 0.403 nan 8.360 nan 0.000 0.394 200 I N 0.869 121.475 120.570 0.059 0.000 2.286 200 I HA -0.215 3.959 4.170 0.006 0.000 0.248 200 I C 1.839 178.026 176.117 0.116 0.000 1.115 200 I CA 1.177 62.512 61.300 0.058 0.000 1.392 200 I CB -1.214 36.752 38.000 -0.056 0.000 1.065 200 I HN 0.387 nan 8.210 nan 0.000 0.418 201 T N 0.950 115.579 114.554 0.126 0.000 2.746 201 T HA -0.155 4.198 4.350 0.006 0.000 0.267 201 T C 1.535 176.311 174.700 0.127 0.000 1.039 201 T CA 1.491 63.679 62.100 0.147 0.000 1.142 201 T CB -0.221 68.726 68.868 0.131 0.000 0.866 201 T HN 0.315 nan 8.240 nan 0.000 0.444 202 D N 1.165 121.622 120.400 0.096 0.000 2.104 202 D HA -0.054 4.589 4.640 0.006 0.000 0.194 202 D C 2.154 178.506 176.300 0.087 0.000 0.994 202 D CA 0.878 54.924 54.000 0.076 0.000 0.830 202 D CB -0.350 40.481 40.800 0.052 0.000 0.959 202 D HN 0.335 nan 8.370 nan 0.000 0.452 203 I N 1.281 121.906 120.570 0.091 0.000 2.208 203 I HA -0.270 3.904 4.170 0.006 0.000 0.245 203 I C 1.858 178.127 176.117 0.253 0.000 1.097 203 I CA 0.990 62.350 61.300 0.099 0.000 1.363 203 I CB -0.351 37.658 38.000 0.015 0.000 1.051 203 I HN -0.022 nan 8.210 nan 0.000 0.413 204 N N 0.747 119.612 118.700 0.275 0.000 2.188 204 N HA -0.176 4.567 4.740 0.006 0.000 0.184 204 N C 1.866 177.527 175.510 0.252 0.000 1.018 204 N CA 0.964 54.208 53.050 0.323 0.000 0.858 204 N CB -0.473 38.185 38.487 0.284 0.000 0.989 204 N HN 0.330 nan 8.380 nan 0.000 0.426 205 R N 0.904 121.508 120.500 0.175 0.000 2.096 205 R HA 0.032 4.375 4.340 0.006 0.000 0.235 205 R C 2.042 178.408 176.300 0.109 0.000 1.127 205 R CA 0.785 56.960 56.100 0.125 0.000 0.968 205 R CB -0.161 30.194 30.300 0.093 0.000 0.861 205 R HN 0.168 nan 8.270 nan 0.000 0.440 206 I N -0.178 120.451 120.570 0.097 0.000 2.127 206 I HA -0.330 3.843 4.170 0.006 0.000 0.241 206 I C 1.850 177.983 176.117 0.027 0.000 1.075 206 I CA 1.597 62.910 61.300 0.023 0.000 1.334 206 I CB -0.603 37.365 38.000 -0.053 0.000 1.040 206 I HN 0.221 nan 8.210 nan 0.000 0.405 207 Y N 0.267 120.593 120.300 0.044 0.000 2.193 207 Y HA -0.330 4.218 4.550 -0.003 0.000 0.285 207 Y C 2.721 178.645 175.900 0.039 0.000 1.166 207 Y CA 1.972 60.102 58.100 0.050 0.000 1.181 207 Y CB -0.279 38.235 38.460 0.089 0.000 0.976 207 Y HN 0.189 nan 8.280 nan 0.000 0.520 208 M N 0.020 119.743 119.600 0.205 0.000 2.156 208 M HA -0.216 4.268 4.480 0.006 0.000 0.264 208 M C 1.664 178.013 176.300 0.082 0.000 1.067 208 M CA 1.828 57.204 55.300 0.126 0.000 1.131 208 M CB -0.084 32.582 32.600 0.109 0.000 1.368 208 M HN 0.212 nan 8.290 nan 0.000 0.416 209 E N 0.095 120.335 120.200 0.065 0.000 2.265 209 E HA -0.219 4.134 4.350 0.006 0.000 0.196 209 E C 1.639 178.252 176.600 0.022 0.000 0.996 209 E CA 1.145 57.566 56.400 0.036 0.000 0.832 209 E CB -0.045 29.669 29.700 0.023 0.000 0.756 209 E HN 0.710 nan 8.360 nan 0.000 0.491 210 Q N -0.900 118.914 119.800 0.023 0.000 2.360 210 Q HA 0.117 4.460 4.340 0.006 0.000 0.202 210 Q C 1.125 177.145 176.000 0.033 0.000 0.915 210 Q CA 0.380 56.189 55.803 0.010 0.000 0.943 210 Q CB 0.950 29.674 28.738 -0.022 0.000 1.064 210 Q HN 0.359 nan 8.270 nan 0.000 0.511 211 G N 1.836 110.666 108.800 0.051 0.000 2.184 211 G HA2 -0.352 3.611 3.960 0.006 0.000 0.264 211 G HA3 -0.352 3.611 3.960 0.006 0.000 0.264 211 G C 0.696 175.636 174.900 0.066 0.000 0.975 211 G CA 0.387 45.517 45.100 0.050 0.000 0.642 211 G HN 0.342 nan 8.290 nan 0.000 0.536 212 R N -0.778 119.788 120.500 0.111 0.000 2.449 212 R HA 0.411 4.755 4.340 0.006 0.000 0.262 212 R C 0.241 176.639 176.300 0.164 0.000 1.006 212 R CA -0.197 55.992 56.100 0.147 0.000 1.104 212 R CB 0.266 30.691 30.300 0.209 0.000 1.206 212 R HN 0.307 nan 8.270 nan 0.000 0.538 213 L N 0.570 121.858 121.223 0.108 0.000 2.276 213 L HA 0.366 4.709 4.340 0.006 0.000 0.286 213 L C -0.567 176.274 176.870 -0.049 0.000 1.024 213 L CA -0.141 54.719 54.840 0.033 0.000 0.826 213 L CB 1.597 43.706 42.059 0.083 0.000 1.211 213 L HN -0.098 nan 8.230 nan 0.000 0.422 214 S N 3.052 118.681 115.700 -0.119 0.000 2.672 214 S HA 0.750 5.223 4.470 0.006 0.000 0.276 214 S C -0.709 173.708 174.600 -0.305 0.000 1.207 214 S CA -0.591 57.496 58.200 -0.187 0.000 1.002 214 S CB 1.823 64.906 63.200 -0.194 0.000 0.998 214 S HN 0.415 nan 8.310 nan 0.000 0.542 215 V N 1.915 121.572 119.914 -0.427 0.000 2.409 215 V HA 0.556 4.679 4.120 0.006 0.000 0.290 215 V C -0.024 175.635 176.094 -0.725 0.000 1.017 215 V CA -0.855 61.054 62.300 -0.652 0.000 0.841 215 V CB 1.073 32.285 31.823 -1.018 0.000 1.003 215 V HN 0.978 nan 8.190 nan 0.000 0.426 216 A N 6.170 128.477 122.820 -0.855 0.000 2.404 216 A HA 0.659 4.982 4.320 0.006 0.000 0.273 216 A C -0.171 176.976 177.584 -0.728 0.000 1.144 216 A CA -0.152 51.309 52.037 -0.959 0.000 0.806 216 A CB 0.229 18.085 19.000 -1.907 0.000 1.080 216 A HN 0.907 nan 8.150 nan 0.000 0.509 217 M N 3.910 123.214 119.600 -0.494 0.000 2.080 217 M HA 0.442 4.926 4.480 0.006 0.000 0.350 217 M C -0.713 175.456 176.300 -0.219 0.000 1.173 217 M CA 0.047 55.174 55.300 -0.289 0.000 1.052 217 M CB 0.326 32.809 32.600 -0.195 0.000 1.577 217 M HN 0.694 nan 8.290 nan 0.000 0.455 218 M N 5.051 124.549 119.600 -0.169 0.000 2.152 218 M HA 0.347 4.831 4.480 0.006 0.000 0.354 218 M C 0.451 176.750 176.300 -0.002 0.000 1.173 218 M CA -0.452 54.610 55.300 -0.397 0.000 1.110 218 M CB 0.585 32.996 32.600 -0.315 0.000 1.366 218 M HN 0.842 nan 8.290 nan 0.000 0.415 219 G N 2.462 111.352 108.800 0.149 0.000 2.630 219 G HA2 0.449 4.413 3.960 0.006 0.000 0.223 219 G HA3 0.449 4.413 3.960 0.006 0.000 0.223 219 G C -0.285 174.746 174.900 0.219 0.000 1.434 219 G CA -0.867 44.331 45.100 0.164 0.000 1.057 219 G HN 0.773 nan 8.290 nan 0.000 0.570 220 R N -0.900 119.660 120.500 0.101 0.000 2.585 220 R HA 0.416 4.760 4.340 0.006 0.000 0.275 220 R C 0.836 177.226 176.300 0.150 0.000 1.018 220 R CA 0.686 56.837 56.100 0.086 0.000 1.072 220 R CB 0.282 30.587 30.300 0.009 0.000 0.953 220 R HN 1.450 nan 8.270 nan 0.000 0.419 221 G N 1.362 110.242 108.800 0.133 0.000 2.307 221 G HA2 -0.251 3.712 3.960 0.006 0.000 0.210 221 G HA3 -0.251 3.712 3.960 0.006 0.000 0.210 221 G C -0.565 174.362 174.900 0.045 0.000 1.005 221 G CA -0.182 44.947 45.100 0.047 0.000 0.634 221 G HN 0.607 nan 8.290 nan 0.000 0.496 222 Y N 1.587 122.032 120.300 0.241 0.000 2.352 222 Y HA 0.689 5.243 4.550 0.007 0.000 0.326 222 Y C 0.639 176.802 175.900 0.438 0.000 1.166 222 Y CA 0.088 58.398 58.100 0.349 0.000 1.182 222 Y CB 1.931 40.640 38.460 0.415 0.000 1.216 222 Y HN 0.505 nan 8.280 nan 0.000 0.474 223 A N 2.636 125.768 122.820 0.521 0.000 2.365 223 A HA 0.690 5.014 4.320 0.006 0.000 0.318 223 A C -2.140 175.475 177.584 0.052 0.000 1.091 223 A CA -0.574 51.595 52.037 0.221 0.000 0.763 223 A CB 0.798 19.762 19.000 -0.061 0.000 1.248 223 A HN 0.799 nan 8.150 nan 0.000 0.442 224 W N 2.617 123.560 121.300 -0.595 0.000 3.097 224 W HA 0.671 5.337 4.660 0.010 0.000 0.335 224 W C -2.537 173.652 176.519 -0.549 0.000 1.114 224 W CA -0.691 56.201 57.345 -0.755 0.000 1.231 224 W CB 1.284 29.999 29.460 -1.242 0.000 1.388 224 W HN 0.556 nan 8.180 nan 0.000 0.485 225 L N 5.754 126.372 121.223 -1.008 0.000 2.385 225 L HA 0.339 4.682 4.340 0.006 0.000 0.273 225 L C -0.458 175.805 176.870 -1.011 0.000 0.990 225 L CA -0.671 53.610 54.840 -0.933 0.000 0.821 225 L CB 1.955 43.713 42.059 -0.502 0.000 1.279 225 L HN 0.316 nan 8.230 nan 0.000 0.412 226 D N 1.766 121.621 120.400 -0.908 0.000 2.467 226 D HA 0.147 4.790 4.640 0.006 0.000 0.220 226 D C -0.602 175.511 176.300 -0.312 0.000 1.103 226 D CA -0.271 53.416 54.000 -0.522 0.000 0.886 226 D CB 1.056 41.617 40.800 -0.398 0.000 1.025 226 D HN 0.412 nan 8.370 nan 0.000 0.514 227 T N 2.769 117.179 114.554 -0.239 0.000 3.185 227 T HA 0.449 4.803 4.350 0.006 0.000 0.287 227 T C 1.042 175.669 174.700 -0.122 0.000 1.051 227 T CA -0.421 61.575 62.100 -0.174 0.000 1.051 227 T CB 0.685 69.462 68.868 -0.151 0.000 1.034 227 T HN 0.451 nan 8.240 nan 0.000 0.685 228 G N 1.730 110.450 108.800 -0.134 0.000 3.738 228 G HA2 0.276 4.240 3.960 0.006 0.000 0.241 228 G HA3 0.276 4.240 3.960 0.006 0.000 0.241 228 G C 0.408 175.207 174.900 -0.168 0.000 1.068 228 G CA -0.282 44.742 45.100 -0.127 0.000 0.899 228 G HN 0.689 nan 8.290 nan 0.000 0.519 229 T N -3.813 110.641 114.554 -0.168 0.000 2.916 229 T HA 0.428 4.781 4.350 0.006 0.000 0.292 229 T C 0.863 175.467 174.700 -0.159 0.000 1.055 229 T CA -0.575 61.401 62.100 -0.208 0.000 1.009 229 T CB 1.829 70.615 68.868 -0.137 0.000 1.118 229 T HN -0.019 nan 8.240 nan 0.000 0.497 230 H N 0.389 119.438 119.070 -0.034 0.000 2.319 230 H HA -0.102 4.457 4.556 0.006 0.000 0.297 230 H C 2.127 177.437 175.328 -0.030 0.000 1.097 230 H CA 2.296 58.329 56.048 -0.024 0.000 1.285 230 H CB -0.233 29.522 29.762 -0.012 0.000 1.368 230 H HN 0.628 nan 8.280 nan 0.000 0.495 231 Q N 0.981 120.831 119.800 0.085 0.000 2.084 231 Q HA -0.120 4.224 4.340 0.006 0.000 0.202 231 Q C 2.547 178.539 176.000 -0.013 0.000 0.978 231 Q CA 2.182 58.001 55.803 0.026 0.000 0.844 231 Q CB -0.223 28.519 28.738 0.007 0.000 0.898 231 Q HN 0.493 nan 8.270 nan 0.000 0.426 232 S N -0.814 114.858 115.700 -0.046 0.000 2.414 232 S HA -0.076 4.398 4.470 0.006 0.000 0.227 232 S C 1.815 176.364 174.600 -0.084 0.000 1.022 232 S CA 0.747 58.894 58.200 -0.088 0.000 0.958 232 S CB -0.464 62.656 63.200 -0.133 0.000 0.797 232 S HN 0.345 nan 8.310 nan 0.000 0.493 233 L N 1.827 123.017 121.223 -0.055 0.000 1.989 233 L HA 0.147 4.490 4.340 0.006 0.000 0.211 233 L C 2.206 179.065 176.870 -0.017 0.000 1.071 233 L CA 1.645 56.463 54.840 -0.037 0.000 0.749 233 L CB -0.787 41.274 42.059 0.004 0.000 0.890 233 L HN 0.464 nan 8.230 nan 0.000 0.431 234 I N -1.062 119.511 120.570 0.004 0.000 2.546 234 I HA -0.239 3.934 4.170 0.006 0.000 0.255 234 I C 2.188 178.301 176.117 -0.006 0.000 1.163 234 I CA 0.968 62.273 61.300 0.008 0.000 1.457 234 I CB 0.002 38.012 38.000 0.017 0.000 1.092 234 I HN 0.436 nan 8.210 nan 0.000 0.434 235 E N 0.684 120.872 120.200 -0.020 0.000 2.106 235 E HA -0.192 4.161 4.350 0.006 0.000 0.192 235 E C 2.204 178.799 176.600 -0.009 0.000 0.984 235 E CA 1.154 57.541 56.400 -0.023 0.000 0.806 235 E CB -0.088 29.582 29.700 -0.049 0.000 0.750 235 E HN 0.589 nan 8.360 nan 0.000 0.458 236 A N 0.844 123.641 122.820 -0.039 0.000 1.872 236 A HA -0.132 4.192 4.320 0.006 0.000 0.214 236 A C 2.345 179.930 177.584 0.002 0.000 1.187 236 A CA 1.328 53.347 52.037 -0.031 0.000 0.614 236 A CB -0.426 18.496 19.000 -0.131 0.000 0.826 236 A HN 0.093 nan 8.150 nan 0.000 0.442 237 S N 0.735 116.429 115.700 -0.010 0.000 2.359 237 S HA -0.199 4.275 4.470 0.006 0.000 0.223 237 S C 1.971 176.538 174.600 -0.054 0.000 1.039 237 S CA 1.567 59.779 58.200 0.021 0.000 1.042 237 S CB -0.513 62.724 63.200 0.061 0.000 0.915 237 S HN 0.650 nan 8.310 nan 0.000 0.439 238 N N 0.717 119.392 118.700 -0.042 0.000 2.104 238 N HA -0.076 4.668 4.740 0.006 0.000 0.190 238 N C 1.453 176.915 175.510 -0.081 0.000 1.024 238 N CA 0.983 53.986 53.050 -0.078 0.000 0.853 238 N CB -0.553 37.917 38.487 -0.029 0.000 1.008 238 N HN 0.428 nan 8.380 nan 0.000 0.424 239 F N 1.979 121.836 119.950 -0.155 0.000 2.075 239 F HA -0.118 4.412 4.527 0.006 0.000 0.297 239 F C 2.032 177.705 175.800 -0.212 0.000 1.113 239 F CA 1.053 58.951 58.000 -0.170 0.000 1.218 239 F CB -0.318 38.586 39.000 -0.160 0.000 0.984 239 F HN -0.129 nan 8.300 nan 0.000 0.472 240 I N 1.169 121.492 120.570 -0.411 0.000 2.163 240 I HA -0.271 3.903 4.170 0.006 0.000 0.243 240 I C 2.800 178.614 176.117 -0.505 0.000 1.085 240 I CA 1.529 62.552 61.300 -0.461 0.000 1.347 240 I CB -2.242 35.708 38.000 -0.084 0.000 1.044 240 I HN 0.284 nan 8.210 nan 0.000 0.408 241 A N 0.210 122.646 122.820 -0.640 0.000 1.902 241 A HA -0.201 4.123 4.320 0.006 0.000 0.217 241 A C 2.457 179.729 177.584 -0.519 0.000 1.181 241 A CA 2.437 53.902 52.037 -0.953 0.000 0.623 241 A CB -1.070 17.251 19.000 -1.133 0.000 0.818 241 A HN 0.421 nan 8.150 nan 0.000 0.443 242 T N 0.433 114.748 114.554 -0.397 0.000 2.701 242 T HA -0.095 4.258 4.350 0.006 0.000 0.263 242 T C 1.827 176.355 174.700 -0.286 0.000 1.040 242 T CA 1.422 63.359 62.100 -0.273 0.000 1.147 242 T CB -0.295 68.463 68.868 -0.183 0.000 0.865 242 T HN 0.290 nan 8.240 nan 0.000 0.426 243 I N 1.703 122.010 120.570 -0.437 0.000 2.151 243 I HA -0.146 4.027 4.170 0.006 0.000 0.243 243 I C 2.437 178.398 176.117 -0.260 0.000 1.080 243 I CA 1.551 62.608 61.300 -0.404 0.000 1.339 243 I CB -1.203 36.364 38.000 -0.721 0.000 1.039 243 I HN 0.427 nan 8.210 nan 0.000 0.409 244 E N 0.168 120.200 120.200 -0.280 0.000 2.072 244 E HA -0.247 4.107 4.350 0.006 0.000 0.191 244 E C 2.090 178.615 176.600 -0.125 0.000 0.985 244 E CA 1.156 57.445 56.400 -0.186 0.000 0.801 244 E CB -0.102 29.497 29.700 -0.168 0.000 0.750 244 E HN 0.553 nan 8.360 nan 0.000 0.452 245 E N 0.715 120.829 120.200 -0.143 0.000 2.107 245 E HA -0.134 4.219 4.350 0.006 0.000 0.191 245 E C 2.093 178.657 176.600 -0.059 0.000 0.982 245 E CA 0.564 56.913 56.400 -0.085 0.000 0.809 245 E CB 0.266 29.906 29.700 -0.100 0.000 0.756 245 E HN 0.014 nan 8.360 nan 0.000 0.459 246 R N -0.171 120.283 120.500 -0.076 0.000 2.140 246 R HA 0.057 4.401 4.340 0.006 0.000 0.213 246 R C 1.689 177.976 176.300 -0.023 0.000 1.059 246 R CA 0.785 56.858 56.100 -0.045 0.000 1.000 246 R CB 0.110 30.379 30.300 -0.052 0.000 0.910 246 R HN 0.316 nan 8.270 nan 0.000 0.455 247 Q N -0.835 118.949 119.800 -0.027 0.000 2.217 247 Q HA 0.172 4.516 4.340 0.006 0.000 0.217 247 Q C 0.248 176.263 176.000 0.025 0.000 0.844 247 Q CA 0.273 56.079 55.803 0.005 0.000 0.957 247 Q CB 1.353 30.099 28.738 0.014 0.000 1.127 247 Q HN 0.422 nan 8.270 nan 0.000 0.503 248 G N 1.936 110.747 108.800 0.019 0.000 2.273 248 G HA2 -0.240 3.724 3.960 0.006 0.000 0.280 248 G HA3 -0.240 3.724 3.960 0.006 0.000 0.280 248 G C -0.280 174.695 174.900 0.126 0.000 1.047 248 G CA 0.757 45.898 45.100 0.069 0.000 0.869 248 G HN 0.265 nan 8.290 nan 0.000 0.502 249 L N -4.150 117.103 121.223 0.050 0.000 2.393 249 L HA 0.908 5.251 4.340 0.006 0.000 0.260 249 L C -0.232 176.554 176.870 -0.140 0.000 1.002 249 L CA -1.831 53.049 54.840 0.066 0.000 0.818 249 L CB 1.206 43.318 42.059 0.087 0.000 1.369 249 L HN -0.022 nan 8.230 nan 0.000 0.412 250 K N 0.907 121.144 120.400 -0.271 0.000 2.118 250 K HA 0.697 5.021 4.320 0.006 0.000 0.267 250 K C -1.132 175.394 176.600 -0.124 0.000 0.991 250 K CA -0.895 55.172 56.287 -0.367 0.000 0.916 250 K CB 2.231 34.332 32.500 -0.664 0.000 1.041 250 K HN 0.495 nan 8.250 nan 0.000 0.455 251 V N 2.224 122.093 119.914 -0.075 0.000 2.370 251 V HA 0.035 4.159 4.120 0.006 0.000 0.279 251 V C 0.123 176.226 176.094 0.016 0.000 1.029 251 V CA -0.363 61.979 62.300 0.070 0.000 0.870 251 V CB 1.077 32.972 31.823 0.120 0.000 0.984 251 V HN 0.984 nan 8.190 nan 0.000 0.451 252 S N 2.124 117.834 115.700 0.016 0.000 3.706 252 S HA -0.194 4.279 4.470 0.006 0.000 0.363 252 S C 0.293 174.765 174.600 -0.213 0.000 0.999 252 S CA 0.634 58.773 58.200 -0.103 0.000 1.143 252 S CB -1.143 61.964 63.200 -0.156 0.000 0.902 252 S HN 1.027 nan 8.310 nan 0.000 0.476 253 C N 2.307 121.501 119.300 -0.176 0.000 2.227 253 C HA 0.434 4.898 4.460 0.006 0.000 0.333 253 C C -0.440 174.391 174.990 -0.265 0.000 1.145 253 C CA -2.057 56.849 59.018 -0.187 0.000 1.643 253 C CB -0.270 27.331 27.740 -0.232 0.000 2.185 253 C HN 0.396 nan 8.230 nan 0.000 0.497 254 P HA -0.114 nan 4.420 nan 0.000 0.218 254 P C 1.114 177.957 177.300 -0.761 0.000 1.148 254 P CA 1.522 64.138 63.100 -0.807 0.000 0.822 254 P CB 0.241 30.955 31.700 -1.643 0.000 0.784 255 E N -0.367 119.491 120.200 -0.570 0.000 2.072 255 E HA -0.188 4.166 4.350 0.006 0.000 0.191 255 E C 2.064 178.625 176.600 -0.065 0.000 0.985 255 E CA 1.002 57.256 56.400 -0.244 0.000 0.801 255 E CB -0.638 29.097 29.700 0.059 0.000 0.750 255 E HN 0.420 nan 8.360 nan 0.000 0.452 256 E N 0.590 120.766 120.200 -0.039 0.000 2.077 256 E HA -0.190 4.163 4.350 0.006 0.000 0.193 256 E C 1.947 178.542 176.600 -0.007 0.000 0.989 256 E CA 1.018 57.450 56.400 0.053 0.000 0.800 256 E CB -0.069 29.689 29.700 0.097 0.000 0.746 256 E HN 0.248 nan 8.360 nan 0.000 0.452 257 I N 1.019 121.508 120.570 -0.135 0.000 2.202 257 I HA -0.221 3.952 4.170 0.006 0.000 0.242 257 I C 2.610 178.509 176.117 -0.364 0.000 1.091 257 I CA 0.976 62.144 61.300 -0.221 0.000 1.368 257 I CB -0.323 37.542 38.000 -0.224 0.000 1.058 257 I HN 0.189 nan 8.210 nan 0.000 0.410 258 A N 0.551 123.192 122.820 -0.298 0.000 1.940 258 A HA -0.272 4.051 4.320 0.006 0.000 0.219 258 A C 2.221 179.714 177.584 -0.151 0.000 1.176 258 A CA 1.699 53.575 52.037 -0.267 0.000 0.631 258 A CB -0.901 18.150 19.000 0.085 0.000 0.814 258 A HN 0.487 nan 8.150 nan 0.000 0.446 259 F N 0.289 120.141 119.950 -0.163 0.000 2.149 259 F HA -0.019 4.511 4.527 0.006 0.000 0.294 259 F C 2.256 177.980 175.800 -0.126 0.000 1.095 259 F CA 1.324 59.270 58.000 -0.090 0.000 1.276 259 F CB -0.104 38.868 39.000 -0.047 0.000 1.023 259 F HN 0.030 nan 8.300 nan 0.000 0.480 260 R N 0.771 121.099 120.500 -0.285 0.000 2.189 260 R HA -0.015 4.329 4.340 0.006 0.000 0.218 260 R C 1.482 177.568 176.300 -0.357 0.000 1.074 260 R CA 0.832 56.712 56.100 -0.367 0.000 0.991 260 R CB -0.558 29.639 30.300 -0.173 0.000 0.883 260 R HN 0.370 nan 8.270 nan 0.000 0.457 261 K N 0.651 120.792 120.400 -0.432 0.000 2.387 261 K HA 0.098 4.422 4.320 0.006 0.000 0.198 261 K C -0.227 176.221 176.600 -0.254 0.000 1.022 261 K CA -0.214 55.822 56.287 -0.418 0.000 1.128 261 K CB 0.306 32.364 32.500 -0.737 0.000 0.853 261 K HN 0.008 nan 8.250 nan 0.000 0.523 262 N N 0.290 118.848 118.700 -0.237 0.000 2.747 262 N HA -0.197 4.547 4.740 0.006 0.000 0.249 262 N C 0.164 175.813 175.510 0.231 0.000 1.107 262 N CA 0.855 53.878 53.050 -0.045 0.000 0.707 262 N CB -1.977 36.493 38.487 -0.029 0.000 1.054 262 N HN 0.341 nan 8.380 nan 0.000 0.555 263 F N 0.059 120.020 119.950 0.019 0.000 2.325 263 F HA 0.066 4.596 4.527 0.005 0.000 0.299 263 F C 1.588 177.445 175.800 0.095 0.000 1.090 263 F CA 0.245 58.282 58.000 0.061 0.000 1.392 263 F CB 0.134 39.184 39.000 0.083 0.000 1.053 263 F HN 0.157 nan 8.300 nan 0.000 0.521 264 I N -1.940 118.803 120.570 0.290 0.000 3.006 264 I HA 0.414 4.588 4.170 0.006 0.000 0.306 264 I C -1.267 175.019 176.117 0.282 0.000 1.250 264 I CA -1.326 60.131 61.300 0.262 0.000 0.996 264 I CB 1.988 40.163 38.000 0.292 0.000 1.261 264 I HN -0.176 nan 8.210 nan 0.000 0.442 265 N N 2.947 121.801 118.700 0.256 0.000 2.491 265 N HA 0.536 5.280 4.740 0.006 0.000 0.279 265 N C 0.711 176.408 175.510 0.312 0.000 1.236 265 N CA -0.198 53.030 53.050 0.296 0.000 0.982 265 N CB 1.035 39.628 38.487 0.176 0.000 1.194 265 N HN 0.806 nan 8.380 nan 0.000 0.582 266 A N -0.934 122.063 122.820 0.295 0.000 2.019 266 A HA -0.168 4.156 4.320 0.006 0.000 0.219 266 A C 1.868 179.440 177.584 -0.019 0.000 1.164 266 A CA 1.103 53.157 52.037 0.029 0.000 0.644 266 A CB -0.644 18.392 19.000 0.061 0.000 0.805 266 A HN 0.665 nan 8.150 nan 0.000 0.449 267 Q N -0.289 119.539 119.800 0.046 0.000 2.020 267 Q HA -0.189 4.154 4.340 0.006 0.000 0.198 267 Q C 2.149 178.172 176.000 0.038 0.000 0.974 267 Q CA 1.745 57.568 55.803 0.033 0.000 0.829 267 Q CB -0.501 28.265 28.738 0.046 0.000 0.894 267 Q HN 0.840 nan 8.270 nan 0.000 0.433 268 Q N 0.093 119.935 119.800 0.071 0.000 2.181 268 Q HA -0.111 4.232 4.340 0.006 0.000 0.205 268 Q C 2.263 178.312 176.000 0.081 0.000 0.980 268 Q CA 1.286 57.141 55.803 0.087 0.000 0.862 268 Q CB -0.105 28.710 28.738 0.130 0.000 0.905 268 Q HN 0.122 nan 8.270 nan 0.000 0.429 269 V N 0.876 120.814 119.914 0.040 0.000 2.261 269 V HA -0.275 3.848 4.120 0.006 0.000 0.246 269 V C 2.098 178.185 176.094 -0.011 0.000 1.047 269 V CA 1.719 64.010 62.300 -0.014 0.000 1.015 269 V CB -0.427 31.261 31.823 -0.226 0.000 0.642 269 V HN 0.352 nan 8.190 nan 0.000 0.446 270 I N -0.062 120.487 120.570 -0.035 0.000 2.208 270 I HA -0.270 3.904 4.170 0.006 0.000 0.245 270 I C 2.549 178.673 176.117 0.012 0.000 1.097 270 I CA 1.725 63.014 61.300 -0.018 0.000 1.363 270 I CB -0.453 37.533 38.000 -0.023 0.000 1.051 270 I HN 0.420 nan 8.210 nan 0.000 0.413 271 E N 0.552 120.766 120.200 0.024 0.000 2.150 271 E HA -0.185 4.168 4.350 0.006 0.000 0.193 271 E C 2.307 178.931 176.600 0.041 0.000 0.985 271 E CA 1.109 57.526 56.400 0.029 0.000 0.814 271 E CB -0.149 29.569 29.700 0.030 0.000 0.752 271 E HN 0.528 nan 8.360 nan 0.000 0.466 272 L N 0.571 121.834 121.223 0.066 0.000 2.156 272 L HA -0.036 4.307 4.340 0.006 0.000 0.208 272 L C 2.507 179.432 176.870 0.090 0.000 1.095 272 L CA 0.693 55.593 54.840 0.100 0.000 0.770 272 L CB -0.328 41.843 42.059 0.186 0.000 0.914 272 L HN 0.078 nan 8.230 nan 0.000 0.439 273 A N 0.333 123.199 122.820 0.078 0.000 2.172 273 A HA -0.033 4.291 4.320 0.006 0.000 0.216 273 A C 2.318 179.930 177.584 0.047 0.000 1.154 273 A CA 1.230 53.313 52.037 0.076 0.000 0.701 273 A CB -0.965 18.070 19.000 0.059 0.000 0.789 273 A HN 0.433 nan 8.150 nan 0.000 0.465 274 G N 0.895 109.714 108.800 0.033 0.000 2.511 274 G HA2 -0.179 3.784 3.960 0.006 0.000 0.216 274 G HA3 -0.179 3.784 3.960 0.006 0.000 0.216 274 G C -0.233 174.674 174.900 0.012 0.000 1.218 274 G CA 1.256 46.367 45.100 0.019 0.000 0.788 274 G HN 0.504 nan 8.290 nan 0.000 0.560 275 P HA 0.018 nan 4.420 nan 0.000 0.223 275 P C 1.226 178.514 177.300 -0.019 0.000 1.144 275 P CA 0.806 63.900 63.100 -0.009 0.000 0.783 275 P CB -0.072 31.620 31.700 -0.013 0.000 0.771 276 L N -1.411 119.805 121.223 -0.011 0.000 2.818 276 L HA 0.182 4.525 4.340 0.006 0.000 0.243 276 L C 1.661 178.549 176.870 0.030 0.000 1.185 276 L CA 0.180 55.008 54.840 -0.019 0.000 0.988 276 L CB -0.480 41.544 42.059 -0.059 0.000 1.292 276 L HN -0.035 nan 8.230 nan 0.000 0.519 277 S N -1.315 114.400 115.700 0.025 0.000 2.562 277 S HA -0.032 4.442 4.470 0.006 0.000 0.221 277 S C 1.588 176.205 174.600 0.028 0.000 0.975 277 S CA 0.251 58.471 58.200 0.034 0.000 0.918 277 S CB -0.080 63.135 63.200 0.024 0.000 0.772 277 S HN 0.378 nan 8.310 nan 0.000 0.531 278 K N 1.469 121.880 120.400 0.017 0.000 2.487 278 K HA 0.137 4.460 4.320 0.006 0.000 0.192 278 K C 0.092 176.704 176.600 0.019 0.000 1.027 278 K CA 0.254 56.549 56.287 0.013 0.000 1.054 278 K CB 0.011 32.511 32.500 0.001 0.000 0.824 278 K HN 0.767 nan 8.250 nan 0.000 0.510 279 N N -2.212 116.509 118.700 0.035 0.000 3.157 279 N HA 0.097 4.840 4.740 0.006 0.000 0.291 279 N C -0.387 175.174 175.510 0.084 0.000 1.515 279 N CA -0.699 52.378 53.050 0.046 0.000 0.807 279 N CB 0.402 38.906 38.487 0.029 0.000 1.672 279 N HN -0.357 nan 8.380 nan 0.000 0.592 280 D N -1.310 119.143 120.400 0.089 0.000 2.347 280 D HA -0.035 4.609 4.640 0.006 0.000 0.215 280 D C 0.898 177.295 176.300 0.163 0.000 0.976 280 D CA 0.721 54.786 54.000 0.109 0.000 0.884 280 D CB -0.259 40.592 40.800 0.085 0.000 0.915 280 D HN 0.536 nan 8.370 nan 0.000 0.526 281 Y N 1.192 121.506 120.300 0.023 0.000 2.133 281 Y HA -0.150 4.403 4.550 0.006 0.000 0.287 281 Y C 2.462 178.417 175.900 0.093 0.000 1.134 281 Y CA 1.590 59.710 58.100 0.034 0.000 1.133 281 Y CB -0.134 38.320 38.460 -0.010 0.000 0.987 281 Y HN 0.005 nan 8.280 nan 0.000 0.502 282 G N 0.085 109.079 108.800 0.325 0.000 2.440 282 G HA2 -0.277 3.686 3.960 0.006 0.000 0.218 282 G HA3 -0.277 3.686 3.960 0.006 0.000 0.218 282 G C 1.546 176.546 174.900 0.166 0.000 1.154 282 G CA 1.128 46.355 45.100 0.210 0.000 0.767 282 G HN 0.353 nan 8.290 nan 0.000 0.552 283 K N -0.960 119.529 120.400 0.149 0.000 2.217 283 K HA 0.022 4.346 4.320 0.006 0.000 0.202 283 K C 2.108 178.771 176.600 0.105 0.000 1.051 283 K CA 0.682 57.028 56.287 0.099 0.000 0.952 283 K CB -0.218 32.332 32.500 0.083 0.000 0.736 283 K HN 0.434 nan 8.250 nan 0.000 0.453 284 Y N 1.900 122.211 120.300 0.018 0.000 2.133 284 Y HA -0.183 4.370 4.550 0.006 0.000 0.287 284 Y C 1.773 177.657 175.900 -0.027 0.000 1.134 284 Y CA 1.342 59.431 58.100 -0.018 0.000 1.133 284 Y CB -0.223 38.201 38.460 -0.060 0.000 0.987 284 Y HN -0.112 nan 8.280 nan 0.000 0.502 285 L N -0.233 121.075 121.223 0.142 0.000 2.081 285 L HA -0.296 4.047 4.340 0.006 0.000 0.212 285 L C 2.398 179.191 176.870 -0.127 0.000 1.080 285 L CA 1.433 56.277 54.840 0.006 0.000 0.754 285 L CB -0.732 41.398 42.059 0.119 0.000 0.893 285 L HN 0.353 nan 8.230 nan 0.000 0.433 286 L N -0.584 120.594 121.223 -0.075 0.000 2.044 286 L HA -0.176 4.167 4.340 0.006 0.000 0.205 286 L C 2.626 179.417 176.870 -0.133 0.000 1.075 286 L CA 1.264 56.048 54.840 -0.093 0.000 0.747 286 L CB -0.445 41.591 42.059 -0.039 0.000 0.903 286 L HN 0.164 nan 8.230 nan 0.000 0.435 287 K N -0.127 120.185 120.400 -0.146 0.000 2.103 287 K HA -0.234 4.090 4.320 0.006 0.000 0.207 287 K C 2.133 178.601 176.600 -0.221 0.000 1.048 287 K CA 1.720 57.909 56.287 -0.163 0.000 0.930 287 K CB -0.226 32.177 32.500 -0.162 0.000 0.716 287 K HN 0.282 nan 8.250 nan 0.000 0.444 288 M N 1.326 120.721 119.600 -0.342 0.000 2.080 288 M HA -0.137 4.347 4.480 0.006 0.000 0.260 288 M C 1.696 177.876 176.300 -0.200 0.000 1.068 288 M CA 1.778 56.889 55.300 -0.316 0.000 1.109 288 M CB -0.064 32.296 32.600 -0.400 0.000 1.342 288 M HN 0.038 nan 8.290 nan 0.000 0.405 289 V N -0.494 119.249 119.914 -0.286 0.000 3.611 289 V HA 0.140 4.264 4.120 0.006 0.000 0.281 289 V C 0.318 176.351 176.094 -0.102 0.000 1.247 289 V CA 0.713 62.838 62.300 -0.292 0.000 1.198 289 V CB -2.151 29.425 31.823 -0.412 0.000 0.977 289 V HN 0.611 nan 8.190 nan 0.000 0.445 290 K N 0.000 120.356 120.400 -0.073 0.000 2.780 290 K HA 0.000 4.324 4.320 0.006 0.000 0.191 290 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 290 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543