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 3mf4_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQKILIVEDS XTIRRXLIQA IAQQTGLEID AFDTLEGARH CQGDEYVVAL DATA SEQUENCE VDLTLPDAPS GEAVKVLLER GLPVVILTAD ISEDKREAWL EAGVLDYVXK DATA SEQUENCE DSRHSLQYAV GLVHRLYLNQ QIEVLVVDDS RTSRHRTXAQ LRKQLLQVHE DATA SEQUENCE ASHAREALAT LEQHPAIRLV LVDYYXPEID GISLVRXLRE RYSKQQLAII DATA SEQUENCE GISVSDKRGL SARYLKQGAN DFLNQPFEPE ELQCRVSHNL EALEQF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.718 176.600 0.197 0.000 0.988 2 K CA 0.000 56.327 56.287 0.066 0.000 0.838 2 K CB 0.000 32.525 32.500 0.041 0.000 1.064 3 Q N 1.923 121.784 119.800 0.102 0.000 2.057 3 Q HA 0.208 4.566 4.340 0.029 0.000 0.216 3 Q C -0.964 175.018 176.000 -0.030 0.000 0.788 3 Q CA -0.080 55.757 55.803 0.057 0.000 1.053 3 Q CB 0.856 29.579 28.738 -0.024 0.000 1.210 3 Q HN 0.396 nan 8.270 nan 0.000 0.455 4 K N 0.786 121.171 120.400 -0.026 0.000 2.267 4 K HA 0.578 4.915 4.320 0.029 0.000 0.246 4 K C -1.462 175.239 176.600 0.167 0.000 0.954 4 K CA -0.646 55.629 56.287 -0.020 0.000 0.824 4 K CB 1.713 34.074 32.500 -0.232 0.000 1.167 4 K HN 0.186 nan 8.250 nan 0.000 0.431 5 I N 4.010 124.729 120.570 0.249 0.000 2.509 5 I HA 0.356 4.543 4.170 0.029 0.000 0.293 5 I C -1.615 174.674 176.117 0.287 0.000 1.020 5 I CA -1.285 60.180 61.300 0.276 0.000 1.088 5 I CB 1.434 39.506 38.000 0.120 0.000 1.267 5 I HN 0.597 nan 8.210 nan 0.000 0.430 6 L N 8.518 129.800 121.223 0.099 0.000 2.295 6 L HA 0.630 4.988 4.340 0.029 0.000 0.285 6 L C -1.279 175.569 176.870 -0.036 0.000 1.035 6 L CA 0.009 54.783 54.840 -0.110 0.000 0.806 6 L CB 1.217 42.964 42.059 -0.520 0.000 1.214 6 L HN 0.466 nan 8.230 nan 0.000 0.426 7 I N 5.556 126.123 120.570 -0.004 0.000 2.436 7 I HA 0.423 4.611 4.170 0.029 0.000 0.289 7 I C -1.072 175.070 176.117 0.041 0.000 1.010 7 I CA -0.826 60.473 61.300 -0.002 0.000 1.098 7 I CB 2.034 40.021 38.000 -0.021 0.000 1.266 7 I HN 0.251 nan 8.210 nan 0.000 0.434 8 V N 4.851 124.781 119.914 0.027 0.000 2.357 8 V HA 0.513 4.651 4.120 0.029 0.000 0.281 8 V C -0.666 175.436 176.094 0.013 0.000 1.015 8 V CA -0.423 61.905 62.300 0.047 0.000 0.827 8 V CB 1.157 32.989 31.823 0.015 0.000 1.018 8 V HN 0.765 nan 8.190 nan 0.000 0.432 9 E N 3.263 123.475 120.200 0.020 0.000 2.343 9 E HA 0.313 4.680 4.350 0.029 0.000 0.288 9 E C 0.015 176.620 176.600 0.008 0.000 0.907 9 E CA -0.427 55.974 56.400 0.003 0.000 0.792 9 E CB 1.709 31.406 29.700 -0.006 0.000 1.275 9 E HN 0.542 nan 8.360 nan 0.000 0.402 10 D N 2.293 122.696 120.400 0.004 0.000 2.348 10 D HA 0.010 4.667 4.640 0.029 0.000 0.211 10 D C 0.709 177.010 176.300 0.002 0.000 0.998 10 D CA 0.030 54.034 54.000 0.007 0.000 0.873 10 D CB 0.232 41.035 40.800 0.005 0.000 0.925 10 D HN 0.220 nan 8.370 nan 0.000 0.524 14 I N 1.609 122.174 120.570 -0.008 0.000 2.252 14 I HA -0.017 4.171 4.170 0.029 0.000 0.245 14 I C 2.697 178.807 176.117 -0.011 0.000 1.102 14 I CA 1.369 62.664 61.300 -0.008 0.000 1.385 14 I CB -0.245 37.752 38.000 -0.006 0.000 1.064 14 I HN 0.130 nan 8.210 nan 0.000 0.414 15 R N 1.289 121.781 120.500 -0.014 0.000 2.081 15 R HA -0.089 4.268 4.340 0.029 0.000 0.235 15 R C 1.383 177.668 176.300 -0.026 0.000 1.131 15 R CA 0.905 56.993 56.100 -0.021 0.000 0.960 15 R CB 0.069 30.355 30.300 -0.023 0.000 0.856 15 R HN 0.251 nan 8.270 nan 0.000 0.436 19 I N 0.865 121.419 120.570 -0.027 0.000 2.142 19 I HA -0.319 3.869 4.170 0.029 0.000 0.240 19 I C 2.479 178.578 176.117 -0.031 0.000 1.078 19 I CA 1.967 63.247 61.300 -0.034 0.000 1.343 19 I CB -0.127 37.846 38.000 -0.045 0.000 1.046 19 I HN 0.407 nan 8.210 nan 0.000 0.405 20 Q N 0.932 120.716 119.800 -0.027 0.000 2.030 20 Q HA -0.267 4.090 4.340 0.029 0.000 0.204 20 Q C 2.318 178.302 176.000 -0.027 0.000 0.986 20 Q CA 2.286 58.074 55.803 -0.025 0.000 0.843 20 Q CB -0.135 28.591 28.738 -0.020 0.000 0.904 20 Q HN 0.562 nan 8.270 nan 0.000 0.420 21 A N 0.495 123.300 122.820 -0.024 0.000 1.898 21 A HA -0.141 4.197 4.320 0.029 0.000 0.216 21 A C 1.981 179.541 177.584 -0.039 0.000 1.181 21 A CA 1.266 53.286 52.037 -0.028 0.000 0.620 21 A CB -0.579 18.410 19.000 -0.020 0.000 0.819 21 A HN 0.474 nan 8.150 nan 0.000 0.442 22 I N -0.359 120.191 120.570 -0.034 0.000 2.315 22 I HA -0.221 3.967 4.170 0.029 0.000 0.248 22 I C 2.901 178.992 176.117 -0.043 0.000 1.117 22 I CA 0.914 62.192 61.300 -0.036 0.000 1.404 22 I CB -0.236 37.752 38.000 -0.021 0.000 1.071 22 I HN 0.348 nan 8.210 nan 0.000 0.419 23 A N -0.200 122.597 122.820 -0.040 0.000 1.930 23 A HA -0.250 4.088 4.320 0.029 0.000 0.217 23 A C 2.307 179.862 177.584 -0.047 0.000 1.175 23 A CA 1.518 53.530 52.037 -0.042 0.000 0.627 23 A CB -0.511 18.466 19.000 -0.037 0.000 0.815 23 A HN 0.473 nan 8.150 nan 0.000 0.443 24 Q N -1.163 118.608 119.800 -0.048 0.000 2.187 24 Q HA -0.075 4.283 4.340 0.029 0.000 0.199 24 Q C 1.650 177.608 176.000 -0.071 0.000 0.957 24 Q CA 1.269 57.042 55.803 -0.051 0.000 0.857 24 Q CB 0.069 28.782 28.738 -0.042 0.000 0.929 24 Q HN 0.810 nan 8.270 nan 0.000 0.453 25 Q N -0.563 119.181 119.800 -0.093 0.000 2.246 25 Q HA 0.097 4.455 4.340 0.029 0.000 0.222 25 Q C 0.159 176.015 176.000 -0.240 0.000 0.851 25 Q CA 0.390 56.101 55.803 -0.153 0.000 0.945 25 Q CB 1.578 30.226 28.738 -0.149 0.000 1.122 25 Q HN 0.199 nan 8.270 nan 0.000 0.508 26 T N -4.063 110.407 114.554 -0.140 0.000 2.907 26 T HA 0.537 4.905 4.350 0.029 0.000 0.290 26 T C 0.636 175.307 174.700 -0.049 0.000 1.066 26 T CA -0.495 61.565 62.100 -0.066 0.000 1.012 26 T CB 1.797 70.680 68.868 0.025 0.000 1.184 26 T HN 0.019 nan 8.240 nan 0.000 0.522 27 G N 0.618 109.388 108.800 -0.051 0.000 3.314 27 G HA2 0.390 4.367 3.960 0.029 0.000 0.238 27 G HA3 0.390 4.367 3.960 0.029 0.000 0.238 27 G C 0.197 174.995 174.900 -0.170 0.000 1.184 27 G CA -0.417 44.613 45.100 -0.118 0.000 0.806 27 G HN 0.659 nan 8.290 nan 0.000 0.536 28 L N 0.634 121.775 121.223 -0.136 0.000 2.350 28 L HA 0.315 4.672 4.340 0.029 0.000 0.275 28 L C 0.401 177.228 176.870 -0.071 0.000 1.099 28 L CA -0.573 54.192 54.840 -0.125 0.000 0.808 28 L CB 1.303 43.322 42.059 -0.067 0.000 1.149 28 L HN 0.116 nan 8.230 nan 0.000 0.442 29 E N 2.676 122.840 120.200 -0.060 0.000 2.354 29 E HA 0.370 4.737 4.350 0.029 0.000 0.269 29 E C -0.930 175.675 176.600 0.009 0.000 1.036 29 E CA -0.125 56.256 56.400 -0.032 0.000 0.876 29 E CB 1.238 30.915 29.700 -0.038 0.000 1.009 29 E HN 0.341 nan 8.360 nan 0.000 0.416 30 I N 2.738 123.313 120.570 0.008 0.000 2.447 30 I HA 0.183 4.370 4.170 0.029 0.000 0.287 30 I C -0.877 175.241 176.117 0.003 0.000 1.023 30 I CA -0.656 60.656 61.300 0.020 0.000 1.083 30 I CB 1.664 39.652 38.000 -0.020 0.000 1.245 30 I HN 0.261 nan 8.210 nan 0.000 0.434 31 D N 6.291 126.725 120.400 0.057 0.000 2.303 31 D HA 0.632 5.290 4.640 0.029 0.000 0.236 31 D C -0.529 175.613 176.300 -0.264 0.000 1.068 31 D CA -0.088 53.870 54.000 -0.070 0.000 0.830 31 D CB 2.200 43.126 40.800 0.211 0.000 1.109 31 D HN 0.552 nan 8.370 nan 0.000 0.496 32 A N 2.407 124.883 122.820 -0.575 0.000 2.365 32 A HA 0.825 5.162 4.320 0.029 0.000 0.318 32 A C -1.245 175.845 177.584 -0.824 0.000 1.091 32 A CA -0.597 51.157 52.037 -0.472 0.000 0.763 32 A CB 1.000 19.860 19.000 -0.234 0.000 1.248 32 A HN 0.404 nan 8.150 nan 0.000 0.442 33 F N 0.367 120.301 119.950 -0.027 0.000 2.601 33 F HA 0.348 4.892 4.527 0.029 0.000 0.309 33 F C 0.445 176.226 175.800 -0.031 0.000 1.089 33 F CA -0.733 57.251 58.000 -0.027 0.000 0.940 33 F CB 2.227 41.205 39.000 -0.037 0.000 1.273 33 F HN 0.631 nan 8.300 nan 0.000 0.450 34 D N -1.133 119.365 120.400 0.163 0.000 2.339 34 D HA 0.101 4.759 4.640 0.029 0.000 0.217 34 D C 0.175 176.511 176.300 0.060 0.000 1.050 34 D CA 0.343 54.391 54.000 0.079 0.000 0.856 34 D CB -0.162 40.665 40.800 0.046 0.000 0.922 34 D HN 0.509 nan 8.370 nan 0.000 0.518 35 T N -3.613 110.985 114.554 0.072 0.000 2.868 35 T HA 0.336 4.704 4.350 0.029 0.000 0.306 35 T C 0.555 175.237 174.700 -0.030 0.000 1.224 35 T CA -0.909 61.197 62.100 0.010 0.000 1.012 35 T CB 1.525 70.386 68.868 -0.012 0.000 1.221 35 T HN -0.104 nan 8.240 nan 0.000 0.499 36 L N 1.201 122.387 121.223 -0.061 0.000 2.046 36 L HA 0.045 4.402 4.340 0.029 0.000 0.208 36 L C 2.642 179.409 176.870 -0.171 0.000 1.077 36 L CA 2.422 57.198 54.840 -0.107 0.000 0.747 36 L CB -0.824 41.181 42.059 -0.089 0.000 0.896 36 L HN 0.999 nan 8.230 nan 0.000 0.432 37 E N -0.816 119.297 120.200 -0.146 0.000 2.130 37 E HA -0.227 4.141 4.350 0.029 0.000 0.196 37 E C 2.071 178.510 176.600 -0.269 0.000 0.998 37 E CA 1.244 57.536 56.400 -0.180 0.000 0.806 37 E CB -0.584 29.044 29.700 -0.120 0.000 0.738 37 E HN 0.594 nan 8.360 nan 0.000 0.459 38 G N 0.432 109.066 108.800 -0.277 0.000 2.462 38 G HA2 -0.197 3.780 3.960 0.029 0.000 0.220 38 G HA3 -0.197 3.780 3.960 0.029 0.000 0.220 38 G C 1.392 175.601 174.900 -1.152 0.000 1.121 38 G CA 0.687 45.499 45.100 -0.479 0.000 0.758 38 G HN 0.404 nan 8.290 nan 0.000 0.559 39 A N -0.255 122.038 122.820 -0.878 0.000 2.415 39 A HA 0.412 4.750 4.320 0.029 0.000 0.248 39 A C 2.024 179.342 177.584 -0.443 0.000 1.299 39 A CA -0.012 51.544 52.037 -0.802 0.000 0.899 39 A CB -0.170 18.573 19.000 -0.429 0.000 0.997 39 A HN 0.281 nan 8.150 nan 0.000 0.506 40 R N -0.525 119.714 120.500 -0.435 0.000 2.112 40 R HA -0.203 4.154 4.340 0.029 0.000 0.242 40 R C 1.032 177.134 176.300 -0.329 0.000 1.137 40 R CA 2.181 58.035 56.100 -0.410 0.000 0.944 40 R CB -0.307 29.625 30.300 -0.614 0.000 0.857 40 R HN 0.788 nan 8.270 nan 0.000 0.435 41 H N -1.760 117.240 119.070 -0.116 0.000 2.551 41 H HA 0.168 4.741 4.556 0.029 0.000 0.271 41 H C 0.253 175.584 175.328 0.006 0.000 0.984 41 H CA -0.896 55.125 56.048 -0.045 0.000 1.164 41 H CB 0.359 30.104 29.762 -0.029 0.000 1.437 41 H HN 0.123 nan 8.280 nan 0.000 0.550 42 C N 2.530 121.876 119.300 0.076 0.000 2.590 42 C HA 0.275 4.752 4.460 0.029 0.000 0.411 42 C C 1.067 176.167 174.990 0.183 0.000 1.420 42 C CA -0.079 59.043 59.018 0.174 0.000 1.643 42 C CB -1.065 26.660 27.740 -0.024 0.000 2.528 42 C HN 0.634 nan 8.230 nan 0.000 0.606 43 Q N 2.441 122.410 119.800 0.281 0.000 2.271 43 Q HA 0.512 4.870 4.340 0.029 0.000 0.258 43 Q C 1.181 177.327 176.000 0.244 0.000 0.936 43 Q CA 0.100 56.016 55.803 0.188 0.000 0.909 43 Q CB 1.014 29.823 28.738 0.119 0.000 1.253 43 Q HN 1.055 nan 8.270 nan 0.000 0.440 44 G N 1.047 109.940 108.800 0.156 0.000 2.485 44 G HA2 -0.241 3.737 3.960 0.029 0.000 0.221 44 G HA3 -0.241 3.737 3.960 0.029 0.000 0.221 44 G C 0.829 175.810 174.900 0.135 0.000 1.115 44 G CA 1.377 46.565 45.100 0.148 0.000 0.751 44 G HN 0.929 nan 8.290 nan 0.000 0.567 45 D N -0.072 120.380 120.400 0.086 0.000 2.363 45 D HA 0.038 4.696 4.640 0.029 0.000 0.226 45 D C 1.734 178.035 176.300 0.002 0.000 1.020 45 D CA 0.506 54.530 54.000 0.040 0.000 0.892 45 D CB -0.137 40.675 40.800 0.020 0.000 0.900 45 D HN 0.474 nan 8.370 nan 0.000 0.531 46 E N -1.223 118.959 120.200 -0.030 0.000 2.431 46 E HA 0.064 4.432 4.350 0.029 0.000 0.200 46 E C -0.372 176.017 176.600 -0.351 0.000 0.995 46 E CA 0.031 56.289 56.400 -0.236 0.000 0.915 46 E CB 0.280 29.732 29.700 -0.413 0.000 0.930 46 E HN 0.306 nan 8.360 nan 0.000 0.496 47 Y N -0.009 120.314 120.300 0.039 0.000 2.341 47 Y HA 0.114 4.682 4.550 0.029 0.000 0.337 47 Y C 1.204 177.129 175.900 0.042 0.000 1.014 47 Y CA -0.673 57.454 58.100 0.044 0.000 1.111 47 Y CB 1.491 39.977 38.460 0.043 0.000 1.194 47 Y HN -0.272 nan 8.280 nan 0.000 0.462 48 V N 2.591 122.621 119.914 0.192 0.000 2.295 48 V HA -0.111 4.027 4.120 0.029 0.000 0.246 48 V C 0.323 176.488 176.094 0.120 0.000 1.049 48 V CA 1.411 63.794 62.300 0.138 0.000 1.024 48 V CB -0.169 31.748 31.823 0.157 0.000 0.648 48 V HN 0.575 nan 8.190 nan 0.000 0.447 49 V N -2.116 117.882 119.914 0.141 0.000 3.236 49 V HA 0.756 4.893 4.120 0.029 0.000 0.287 49 V C -1.760 174.372 176.094 0.064 0.000 1.491 49 V CA -0.205 62.145 62.300 0.083 0.000 1.037 49 V CB 2.059 33.917 31.823 0.058 0.000 1.160 49 V HN 0.287 nan 8.190 nan 0.000 0.453 50 A N 5.406 128.231 122.820 0.008 0.000 2.318 50 A HA 0.853 5.191 4.320 0.029 0.000 0.317 50 A C -1.053 176.515 177.584 -0.026 0.000 1.159 50 A CA -0.578 51.435 52.037 -0.040 0.000 0.799 50 A CB 1.057 20.001 19.000 -0.093 0.000 1.194 50 A HN 0.899 nan 8.150 nan 0.000 0.479 51 L N 3.052 124.263 121.223 -0.020 0.000 2.278 51 L HA 0.460 4.818 4.340 0.029 0.000 0.287 51 L C -0.809 176.040 176.870 -0.035 0.000 1.072 51 L CA -0.560 54.269 54.840 -0.018 0.000 0.819 51 L CB 1.125 43.182 42.059 -0.003 0.000 1.176 51 L HN 0.408 nan 8.230 nan 0.000 0.435 52 V N 2.054 121.934 119.914 -0.057 0.000 2.409 52 V HA 0.173 4.310 4.120 0.029 0.000 0.290 52 V C -0.215 175.821 176.094 -0.097 0.000 1.017 52 V CA -0.756 61.498 62.300 -0.077 0.000 0.841 52 V CB 1.815 33.580 31.823 -0.097 0.000 1.003 52 V HN 0.634 nan 8.190 nan 0.000 0.426 53 D N 3.192 123.549 120.400 -0.071 0.000 2.414 53 D HA 0.186 4.844 4.640 0.029 0.000 0.242 53 D C 0.899 177.146 176.300 -0.089 0.000 1.129 53 D CA 0.192 54.151 54.000 -0.069 0.000 0.885 53 D CB 1.317 42.095 40.800 -0.038 0.000 1.198 53 D HN 0.428 nan 8.370 nan 0.000 0.437 54 L N 1.761 122.927 121.223 -0.095 0.000 2.477 54 L HA 0.069 4.426 4.340 0.029 0.000 0.220 54 L C 1.207 178.051 176.870 -0.043 0.000 1.106 54 L CA 0.515 55.302 54.840 -0.088 0.000 0.851 54 L CB -0.248 41.752 42.059 -0.098 0.000 0.994 54 L HN 0.495 nan 8.230 nan 0.000 0.462 55 T N -0.750 113.785 114.554 -0.031 0.000 3.400 55 T HA 0.532 4.899 4.350 0.029 0.000 0.362 55 T C -0.303 174.386 174.700 -0.017 0.000 1.823 55 T CA -0.334 61.756 62.100 -0.016 0.000 1.374 55 T CB -0.275 68.589 68.868 -0.006 0.000 1.130 55 T HN -0.049 nan 8.240 nan 0.000 0.744 56 L N 2.761 123.972 121.223 -0.021 0.000 2.344 56 L HA 0.432 4.789 4.340 0.029 0.000 0.272 56 L C -1.401 175.460 176.870 -0.015 0.000 1.035 56 L CA -3.054 51.775 54.840 -0.018 0.000 0.807 56 L CB 1.950 43.994 42.059 -0.025 0.000 1.237 56 L HN 0.095 nan 8.230 nan 0.000 0.442 57 P HA -0.182 nan 4.420 nan 0.000 0.216 57 P C 0.202 177.493 177.300 -0.015 0.000 1.150 57 P CA 1.307 64.401 63.100 -0.010 0.000 0.843 57 P CB 0.104 31.800 31.700 -0.006 0.000 0.787 58 D N -2.517 117.871 120.400 -0.021 0.000 2.431 58 D HA 0.286 4.943 4.640 0.029 0.000 0.213 58 D C 0.241 176.523 176.300 -0.030 0.000 1.130 58 D CA -0.314 53.670 54.000 -0.027 0.000 0.834 58 D CB 0.009 40.789 40.800 -0.035 0.000 0.985 58 D HN 0.019 nan 8.370 nan 0.000 0.504 59 A N 1.612 124.415 122.820 -0.028 0.000 3.307 59 A HA 0.417 4.754 4.320 0.029 0.000 0.289 59 A C -2.327 175.243 177.584 -0.025 0.000 1.138 59 A CA -0.792 51.227 52.037 -0.030 0.000 0.860 59 A CB 1.184 20.160 19.000 -0.041 0.000 1.318 59 A HN -0.082 nan 8.150 nan 0.000 0.551 60 P HA 0.046 nan 4.420 nan 0.000 0.236 60 P C 0.516 177.812 177.300 -0.007 0.000 1.177 60 P CA 0.822 63.915 63.100 -0.011 0.000 0.773 60 P CB 0.452 32.147 31.700 -0.007 0.000 0.878 61 S N -0.492 115.204 115.700 -0.007 0.000 2.592 61 S HA 0.477 4.965 4.470 0.029 0.000 0.243 61 S C 1.099 175.698 174.600 -0.002 0.000 1.160 61 S CA 0.034 58.236 58.200 0.003 0.000 1.145 61 S CB -0.126 63.079 63.200 0.009 0.000 0.909 61 S HN 0.315 nan 8.310 nan 0.000 0.487 62 G N 1.693 110.478 108.800 -0.024 0.000 2.143 62 G HA2 -0.287 3.691 3.960 0.029 0.000 0.248 62 G HA3 -0.287 3.691 3.960 0.029 0.000 0.248 62 G C 0.524 175.394 174.900 -0.050 0.000 0.991 62 G CA 0.414 45.484 45.100 -0.051 0.000 0.689 62 G HN 0.510 nan 8.290 nan 0.000 0.522 63 E N 0.149 120.327 120.200 -0.036 0.000 2.265 63 E HA 0.223 4.591 4.350 0.029 0.000 0.196 63 E C 2.723 179.295 176.600 -0.047 0.000 0.996 63 E CA 1.466 57.846 56.400 -0.034 0.000 0.832 63 E CB -0.276 29.406 29.700 -0.029 0.000 0.756 63 E HN 0.840 nan 8.360 nan 0.000 0.491 64 A N 0.327 123.111 122.820 -0.059 0.000 2.015 64 A HA -0.106 4.231 4.320 0.029 0.000 0.219 64 A C 2.330 179.870 177.584 -0.073 0.000 1.163 64 A CA 0.864 52.860 52.037 -0.068 0.000 0.646 64 A CB -0.416 18.540 19.000 -0.072 0.000 0.806 64 A HN 0.151 nan 8.150 nan 0.000 0.448 65 V N 0.369 120.234 119.914 -0.082 0.000 2.261 65 V HA -0.300 3.838 4.120 0.029 0.000 0.246 65 V C 2.551 178.612 176.094 -0.055 0.000 1.047 65 V CA 2.473 64.721 62.300 -0.086 0.000 1.015 65 V CB -0.641 31.108 31.823 -0.123 0.000 0.642 65 V HN 0.717 nan 8.190 nan 0.000 0.446 66 K N -0.142 120.234 120.400 -0.040 0.000 2.057 66 K HA -0.158 4.180 4.320 0.029 0.000 0.207 66 K C 2.083 178.665 176.600 -0.030 0.000 1.049 66 K CA 1.653 57.925 56.287 -0.025 0.000 0.931 66 K CB -0.241 32.250 32.500 -0.014 0.000 0.714 66 K HN 0.289 nan 8.250 nan 0.000 0.440 67 V N 1.811 121.702 119.914 -0.039 0.000 2.282 67 V HA -0.283 3.855 4.120 0.029 0.000 0.249 67 V C 2.299 178.365 176.094 -0.047 0.000 1.057 67 V CA 1.844 64.118 62.300 -0.045 0.000 1.032 67 V CB -0.367 31.422 31.823 -0.057 0.000 0.645 67 V HN 0.340 nan 8.190 nan 0.000 0.447 68 L N -1.181 120.009 121.223 -0.055 0.000 2.179 68 L HA -0.078 4.279 4.340 0.029 0.000 0.208 68 L C 2.352 179.201 176.870 -0.035 0.000 1.096 68 L CA 0.933 55.739 54.840 -0.056 0.000 0.779 68 L CB -0.479 41.535 42.059 -0.076 0.000 0.922 68 L HN 0.282 nan 8.230 nan 0.000 0.443 69 L N -0.103 121.103 121.223 -0.029 0.000 2.042 69 L HA -0.230 4.128 4.340 0.029 0.000 0.210 69 L C 2.384 179.249 176.870 -0.008 0.000 1.076 69 L CA 1.511 56.342 54.840 -0.014 0.000 0.749 69 L CB -0.462 41.591 42.059 -0.010 0.000 0.893 69 L HN 0.329 nan 8.230 nan 0.000 0.432 70 E N -0.348 119.844 120.200 -0.012 0.000 2.418 70 E HA -0.123 4.244 4.350 0.029 0.000 0.197 70 E C 1.806 178.403 176.600 -0.005 0.000 1.026 70 E CA 0.260 56.656 56.400 -0.008 0.000 0.862 70 E CB 0.062 29.756 29.700 -0.010 0.000 0.799 70 E HN 0.422 nan 8.360 nan 0.000 0.518 71 R N -0.128 120.368 120.500 -0.008 0.000 2.320 71 R HA 0.060 4.417 4.340 0.029 0.000 0.211 71 R C 0.913 177.224 176.300 0.017 0.000 0.931 71 R CA 0.453 56.554 56.100 0.002 0.000 1.071 71 R CB 0.394 30.690 30.300 -0.008 0.000 1.025 71 R HN 0.207 nan 8.270 nan 0.000 0.495 72 G N 0.979 109.788 108.800 0.014 0.000 2.143 72 G HA2 -0.260 3.718 3.960 0.029 0.000 0.248 72 G HA3 -0.260 3.718 3.960 0.029 0.000 0.248 72 G C -0.227 174.694 174.900 0.034 0.000 0.991 72 G CA -0.247 44.866 45.100 0.022 0.000 0.689 72 G HN 0.113 nan 8.290 nan 0.000 0.522 73 L N 1.413 122.651 121.223 0.025 0.000 2.276 73 L HA 0.514 4.872 4.340 0.029 0.000 0.286 73 L C -1.732 175.148 176.870 0.017 0.000 1.061 73 L CA -1.997 52.862 54.840 0.032 0.000 0.807 73 L CB 1.095 43.154 42.059 -0.001 0.000 1.177 73 L HN -0.131 nan 8.230 nan 0.000 0.429 74 P HA 0.139 nan 4.420 nan 0.000 0.269 74 P C -0.981 176.326 177.300 0.012 0.000 1.209 74 P CA -0.191 62.922 63.100 0.021 0.000 0.776 74 P CB 0.819 32.536 31.700 0.029 0.000 0.876 75 V N 3.897 123.814 119.914 0.005 0.000 2.531 75 V HA 0.285 4.422 4.120 0.029 0.000 0.301 75 V C -0.097 175.995 176.094 -0.002 0.000 1.034 75 V CA -0.666 61.626 62.300 -0.014 0.000 0.865 75 V CB 2.320 34.120 31.823 -0.039 0.000 0.995 75 V HN 0.203 nan 8.190 nan 0.000 0.424 76 V N 6.257 126.169 119.914 -0.004 0.000 2.398 76 V HA 0.474 4.611 4.120 0.029 0.000 0.286 76 V C 0.029 176.105 176.094 -0.031 0.000 1.026 76 V CA -0.443 61.866 62.300 0.014 0.000 0.868 76 V CB 1.767 33.614 31.823 0.040 0.000 0.982 76 V HN 0.675 nan 8.190 nan 0.000 0.443 77 I N 5.730 126.262 120.570 -0.064 0.000 2.441 77 I HA 0.263 4.451 4.170 0.029 0.000 0.287 77 I C -0.240 175.821 176.117 -0.094 0.000 1.049 77 I CA -0.086 61.092 61.300 -0.204 0.000 1.381 77 I CB 0.966 38.618 38.000 -0.579 0.000 1.409 77 I HN 0.368 nan 8.210 nan 0.000 0.523 78 L N 6.156 127.318 121.223 -0.102 0.000 2.264 78 L HA 0.435 4.793 4.340 0.029 0.000 0.289 78 L C 0.072 176.914 176.870 -0.047 0.000 1.044 78 L CA -0.074 54.748 54.840 -0.030 0.000 0.807 78 L CB 1.355 43.401 42.059 -0.022 0.000 1.192 78 L HN 0.542 nan 8.230 nan 0.000 0.425 79 T N 1.353 115.928 114.554 0.034 0.000 2.916 79 T HA 0.548 4.915 4.350 0.029 0.000 0.298 79 T C 0.580 175.336 174.700 0.094 0.000 1.031 79 T CA 0.081 62.223 62.100 0.070 0.000 0.993 79 T CB 1.829 70.797 68.868 0.167 0.000 1.045 79 T HN 0.617 nan 8.240 nan 0.000 0.454 80 A N 3.512 126.375 122.820 0.071 0.000 1.930 80 A HA 0.295 4.633 4.320 0.029 0.000 0.215 80 A C 0.368 177.991 177.584 0.064 0.000 1.176 80 A CA 1.204 53.273 52.037 0.053 0.000 0.632 80 A CB -0.400 18.620 19.000 0.035 0.000 0.819 80 A HN 0.907 nan 8.150 nan 0.000 0.445 81 D N -2.489 117.959 120.400 0.081 0.000 2.732 81 D HA 0.558 5.215 4.640 0.029 0.000 0.229 81 D C -0.936 175.407 176.300 0.073 0.000 1.152 81 D CA -0.496 53.544 54.000 0.067 0.000 0.854 81 D CB 1.348 42.171 40.800 0.039 0.000 1.590 81 D HN 0.031 nan 8.370 nan 0.000 0.468 82 I N 0.988 121.574 120.570 0.027 0.000 2.646 82 I HA 0.710 4.898 4.170 0.029 0.000 0.299 82 I C -0.727 175.320 176.117 -0.117 0.000 1.036 82 I CA -0.222 61.031 61.300 -0.079 0.000 1.074 82 I CB 1.902 39.860 38.000 -0.070 0.000 1.258 82 I HN 0.743 nan 8.210 nan 0.000 0.430 83 S N 3.465 119.031 115.700 -0.224 0.000 2.740 83 S HA 0.751 5.239 4.470 0.029 0.000 0.300 83 S C 0.598 175.049 174.600 -0.249 0.000 1.147 83 S CA 0.107 58.195 58.200 -0.186 0.000 0.871 83 S CB 1.189 64.293 63.200 -0.159 0.000 1.173 83 S HN 0.683 nan 8.310 nan 0.000 0.510 84 E N 0.171 120.265 120.200 -0.177 0.000 2.216 84 E HA -0.027 4.340 4.350 0.029 0.000 0.192 84 E C 1.159 177.626 176.600 -0.223 0.000 0.988 84 E CA 1.370 57.665 56.400 -0.174 0.000 0.834 84 E CB -1.007 28.632 29.700 -0.102 0.000 0.772 84 E HN 0.712 nan 8.360 nan 0.000 0.479 85 D N -0.136 120.134 120.400 -0.218 0.000 2.277 85 D HA -0.003 4.655 4.640 0.029 0.000 0.208 85 D C 1.760 177.848 176.300 -0.353 0.000 0.962 85 D CA 0.874 54.740 54.000 -0.222 0.000 0.865 85 D CB 0.133 40.841 40.800 -0.152 0.000 0.939 85 D HN 0.425 nan 8.370 nan 0.000 0.510 86 K N 0.160 120.251 120.400 -0.516 0.000 2.067 86 K HA 0.083 4.421 4.320 0.029 0.000 0.203 86 K C 2.064 177.675 176.600 -1.648 0.000 1.048 86 K CA 0.149 55.880 56.287 -0.926 0.000 0.954 86 K CB 0.186 32.208 32.500 -0.798 0.000 0.737 86 K HN -0.109 nan 8.250 nan 0.000 0.444 87 R N 1.569 121.333 120.500 -1.227 0.000 2.293 87 R HA -0.149 4.208 4.340 0.029 0.000 0.219 87 R C 1.738 177.770 176.300 -0.445 0.000 1.091 87 R CA 1.052 56.642 56.100 -0.851 0.000 1.004 87 R CB 0.102 30.128 30.300 -0.455 0.000 0.865 87 R HN 0.269 nan 8.270 nan 0.000 0.469 88 E N -0.139 119.804 120.200 -0.429 0.000 2.006 88 E HA -0.162 4.206 4.350 0.029 0.000 0.192 88 E C 1.671 178.180 176.600 -0.152 0.000 0.993 88 E CA 1.325 57.591 56.400 -0.224 0.000 0.808 88 E CB -0.105 29.479 29.700 -0.193 0.000 0.764 88 E HN 0.397 nan 8.360 nan 0.000 0.449 89 A N 0.214 122.920 122.820 -0.191 0.000 2.067 89 A HA -0.128 4.209 4.320 0.029 0.000 0.219 89 A C 1.639 179.324 177.584 0.170 0.000 1.158 89 A CA 0.923 52.953 52.037 -0.011 0.000 0.661 89 A CB -0.638 18.377 19.000 0.024 0.000 0.801 89 A HN 0.432 nan 8.150 nan 0.000 0.452 90 W N -0.243 121.042 121.300 -0.024 0.000 2.418 90 W HA 0.071 4.748 4.660 0.029 0.000 0.319 90 W C 1.976 178.503 176.519 0.013 0.000 1.183 90 W CA 0.080 57.421 57.345 -0.008 0.000 1.327 90 W CB -1.509 27.942 29.460 -0.016 0.000 1.163 90 W HN 0.154 nan 8.180 nan 0.000 0.479 91 L N 0.494 121.871 121.223 0.256 0.000 2.265 91 L HA -0.166 4.192 4.340 0.029 0.000 0.215 91 L C 1.634 178.569 176.870 0.108 0.000 1.117 91 L CA 1.471 56.412 54.840 0.168 0.000 0.782 91 L CB -0.592 41.549 42.059 0.137 0.000 0.914 91 L HN 0.006 nan 8.230 nan 0.000 0.441 92 E N -0.847 119.407 120.200 0.091 0.000 2.476 92 E HA 0.049 4.417 4.350 0.029 0.000 0.191 92 E C 1.444 178.082 176.600 0.063 0.000 1.064 92 E CA 0.487 56.923 56.400 0.060 0.000 0.866 92 E CB 0.352 30.074 29.700 0.037 0.000 0.952 92 E HN 0.359 nan 8.360 nan 0.000 0.492 93 A N -1.262 121.610 122.820 0.086 0.000 2.127 93 A HA 0.523 4.861 4.320 0.029 0.000 0.204 93 A C 1.588 179.205 177.584 0.056 0.000 1.243 93 A CA 0.578 52.657 52.037 0.070 0.000 0.887 93 A CB 0.465 19.518 19.000 0.088 0.000 0.933 93 A HN 0.255 nan 8.150 nan 0.000 0.479 94 G N -1.216 107.625 108.800 0.069 0.000 2.276 94 G HA2 -0.001 3.977 3.960 0.029 0.000 0.177 94 G HA3 -0.001 3.977 3.960 0.029 0.000 0.177 94 G C -0.040 174.896 174.900 0.060 0.000 1.017 94 G CA -0.093 45.039 45.100 0.053 0.000 0.750 94 G HN 0.605 nan 8.290 nan 0.000 0.506 95 V N 2.519 122.485 119.914 0.088 0.000 2.673 95 V HA 0.132 4.270 4.120 0.029 0.000 0.303 95 V C 1.942 178.098 176.094 0.103 0.000 1.046 95 V CA -0.183 62.171 62.300 0.090 0.000 1.126 95 V CB 1.341 33.243 31.823 0.131 0.000 0.934 95 V HN 0.219 nan 8.190 nan 0.000 0.487 96 L N 2.022 123.294 121.223 0.082 0.000 2.027 96 L HA 0.050 4.408 4.340 0.029 0.000 0.206 96 L C 0.788 177.731 176.870 0.121 0.000 1.074 96 L CA 2.023 56.913 54.840 0.083 0.000 0.745 96 L CB -0.296 41.797 42.059 0.057 0.000 0.898 96 L HN 0.911 nan 8.230 nan 0.000 0.433 97 D N -3.632 116.858 120.400 0.151 0.000 2.764 97 D HA 0.221 4.878 4.640 0.029 0.000 0.293 97 D C -1.425 175.031 176.300 0.260 0.000 1.287 97 D CA -0.402 53.713 54.000 0.193 0.000 0.768 97 D CB 0.895 41.782 40.800 0.145 0.000 1.288 97 D HN -0.039 nan 8.370 nan 0.000 0.426 98 Y N -1.005 119.400 120.300 0.174 0.000 2.536 98 Y HA 0.822 5.390 4.550 0.029 0.000 0.347 98 Y C -1.262 174.716 175.900 0.130 0.000 1.000 98 Y CA -0.751 57.433 58.100 0.140 0.000 1.051 98 Y CB 1.090 39.717 38.460 0.278 0.000 1.259 98 Y HN 0.156 nan 8.280 nan 0.000 0.468 102 D N 1.003 121.386 120.400 -0.027 0.000 2.355 102 D HA -0.035 4.622 4.640 0.029 0.000 0.218 102 D C 0.438 176.692 176.300 -0.077 0.000 1.004 102 D CA 0.665 54.644 54.000 -0.036 0.000 0.880 102 D CB 0.301 41.091 40.800 -0.017 0.000 0.911 102 D HN 0.330 nan 8.370 nan 0.000 0.528 103 S N -2.013 113.603 115.700 -0.139 0.000 2.588 103 S HA 0.470 4.958 4.470 0.029 0.000 0.269 103 S C 0.374 174.870 174.600 -0.173 0.000 1.157 103 S CA -0.929 57.157 58.200 -0.191 0.000 0.824 103 S CB 2.492 65.454 63.200 -0.395 0.000 1.126 103 S HN -0.082 nan 8.310 nan 0.000 0.464 104 R N 1.396 121.839 120.500 -0.096 0.000 2.091 104 R HA -0.114 4.244 4.340 0.029 0.000 0.238 104 R C 2.263 178.556 176.300 -0.012 0.000 1.136 104 R CA 2.772 58.855 56.100 -0.028 0.000 0.959 104 R CB -1.431 28.883 30.300 0.023 0.000 0.856 104 R HN 0.934 nan 8.270 nan 0.000 0.437 105 H N -1.137 117.951 119.070 0.030 0.000 2.423 105 H HA 0.006 4.579 4.556 0.029 0.000 0.297 105 H C 1.647 177.006 175.328 0.051 0.000 1.075 105 H CA 1.514 57.583 56.048 0.036 0.000 1.342 105 H CB -0.341 29.439 29.762 0.031 0.000 1.395 105 H HN 0.362 nan 8.280 nan 0.000 0.530 106 S N 1.317 116.857 115.700 -0.266 0.000 2.387 106 S HA -0.055 4.432 4.470 0.029 0.000 0.226 106 S C 2.334 176.946 174.600 0.020 0.000 1.026 106 S CA 0.465 58.614 58.200 -0.084 0.000 0.972 106 S CB -0.780 62.318 63.200 -0.171 0.000 0.814 106 S HN 0.367 nan 8.310 nan 0.000 0.477 107 L N 1.033 122.251 121.223 -0.008 0.000 2.081 107 L HA -0.176 4.181 4.340 0.029 0.000 0.212 107 L C 3.081 179.992 176.870 0.069 0.000 1.080 107 L CA 1.869 56.730 54.840 0.034 0.000 0.754 107 L CB -0.626 41.437 42.059 0.007 0.000 0.893 107 L HN 0.429 nan 8.230 nan 0.000 0.433 108 Q N -0.644 119.200 119.800 0.073 0.000 2.297 108 Q HA -0.284 4.074 4.340 0.029 0.000 0.208 108 Q C 1.909 177.960 176.000 0.085 0.000 0.981 108 Q CA 1.637 57.482 55.803 0.070 0.000 0.876 108 Q CB -0.483 28.304 28.738 0.081 0.000 0.921 108 Q HN 0.550 nan 8.270 nan 0.000 0.446 109 Y N -0.338 119.966 120.300 0.005 0.000 2.207 109 Y HA -0.211 4.356 4.550 0.029 0.000 0.287 109 Y C 1.984 177.876 175.900 -0.013 0.000 1.156 109 Y CA 1.744 59.840 58.100 -0.007 0.000 1.182 109 Y CB -0.578 37.869 38.460 -0.021 0.000 0.979 109 Y HN 0.205 nan 8.280 nan 0.000 0.521 110 A N -0.712 122.144 122.820 0.059 0.000 1.933 110 A HA -0.148 4.190 4.320 0.029 0.000 0.218 110 A C 2.319 179.861 177.584 -0.071 0.000 1.175 110 A CA 1.903 53.931 52.037 -0.015 0.000 0.628 110 A CB -1.279 17.750 19.000 0.048 0.000 0.814 110 A HN 0.344 nan 8.150 nan 0.000 0.444 111 V N -0.095 119.788 119.914 -0.050 0.000 2.261 111 V HA -0.195 3.943 4.120 0.029 0.000 0.246 111 V C 2.857 178.911 176.094 -0.067 0.000 1.047 111 V CA 2.073 64.343 62.300 -0.050 0.000 1.015 111 V CB -1.544 30.253 31.823 -0.044 0.000 0.642 111 V HN 0.592 nan 8.190 nan 0.000 0.446 112 G N -0.182 108.549 108.800 -0.114 0.000 2.440 112 G HA2 -0.263 3.714 3.960 0.029 0.000 0.218 112 G HA3 -0.263 3.714 3.960 0.029 0.000 0.218 112 G C 1.580 176.400 174.900 -0.134 0.000 1.154 112 G CA 1.212 46.243 45.100 -0.114 0.000 0.767 112 G HN 0.407 nan 8.290 nan 0.000 0.552 113 L N 1.480 122.534 121.223 -0.283 0.000 1.989 113 L HA -0.118 4.239 4.340 0.029 0.000 0.211 113 L C 3.108 179.921 176.870 -0.095 0.000 1.071 113 L CA 2.556 57.236 54.840 -0.268 0.000 0.749 113 L CB -0.834 41.002 42.059 -0.371 0.000 0.890 113 L HN 0.248 nan 8.230 nan 0.000 0.431 114 V N -2.794 117.095 119.914 -0.040 0.000 2.407 114 V HA -0.284 3.853 4.120 0.029 0.000 0.248 114 V C 2.547 178.695 176.094 0.090 0.000 1.055 114 V CA 1.996 64.313 62.300 0.028 0.000 1.049 114 V CB -1.477 30.368 31.823 0.036 0.000 0.662 114 V HN 0.682 nan 8.190 nan 0.000 0.455 115 H N 0.805 119.862 119.070 -0.021 0.000 2.319 115 H HA -0.077 4.497 4.556 0.030 0.000 0.299 115 H C 2.455 177.804 175.328 0.035 0.000 1.092 115 H CA 2.427 58.480 56.048 0.008 0.000 1.302 115 H CB -0.134 29.609 29.762 -0.032 0.000 1.373 115 H HN 0.242 nan 8.280 nan 0.000 0.497 116 R N -0.142 120.338 120.500 -0.034 0.000 2.090 116 R HA -0.047 4.311 4.340 0.029 0.000 0.228 116 R C 2.582 178.828 176.300 -0.089 0.000 1.110 116 R CA 1.066 57.100 56.100 -0.109 0.000 0.973 116 R CB -0.413 29.823 30.300 -0.105 0.000 0.869 116 R HN 0.388 nan 8.270 nan 0.000 0.440 117 L N -0.512 120.684 121.223 -0.045 0.000 2.046 117 L HA -0.226 4.131 4.340 0.029 0.000 0.208 117 L C 2.431 179.275 176.870 -0.044 0.000 1.077 117 L CA 1.378 56.196 54.840 -0.036 0.000 0.747 117 L CB -0.672 41.385 42.059 -0.004 0.000 0.896 117 L HN 0.149 nan 8.230 nan 0.000 0.432 118 Y N 0.782 121.033 120.300 -0.082 0.000 2.128 118 Y HA -0.266 4.302 4.550 0.030 0.000 0.284 118 Y C 2.333 178.167 175.900 -0.109 0.000 1.154 118 Y CA 1.632 59.683 58.100 -0.082 0.000 1.149 118 Y CB -0.246 38.169 38.460 -0.075 0.000 0.976 118 Y HN -0.012 nan 8.280 nan 0.000 0.505 119 L N 0.234 121.328 121.223 -0.214 0.000 2.141 119 L HA -0.230 4.127 4.340 0.029 0.000 0.209 119 L C 1.867 178.578 176.870 -0.265 0.000 1.094 119 L CA 1.214 55.899 54.840 -0.259 0.000 0.763 119 L CB -0.594 41.356 42.059 -0.182 0.000 0.908 119 L HN 0.258 nan 8.230 nan 0.000 0.437 120 N N -0.115 118.459 118.700 -0.210 0.000 2.453 120 N HA -0.154 4.604 4.740 0.029 0.000 0.183 120 N C 1.750 177.156 175.510 -0.173 0.000 1.041 120 N CA 0.724 53.677 53.050 -0.162 0.000 0.900 120 N CB -0.112 38.303 38.487 -0.119 0.000 0.961 120 N HN 0.451 nan 8.380 nan 0.000 0.443 121 Q N 0.114 119.770 119.800 -0.241 0.000 2.181 121 Q HA -0.197 4.160 4.340 0.029 0.000 0.205 121 Q C 1.372 177.263 176.000 -0.181 0.000 0.980 121 Q CA 1.324 56.998 55.803 -0.215 0.000 0.862 121 Q CB -0.104 28.464 28.738 -0.284 0.000 0.905 121 Q HN 0.617 nan 8.270 nan 0.000 0.429 122 Q N -0.314 119.365 119.800 -0.202 0.000 2.280 122 Q HA 0.214 4.572 4.340 0.029 0.000 0.201 122 Q C -0.033 175.908 176.000 -0.100 0.000 0.890 122 Q CA 0.124 55.842 55.803 -0.141 0.000 0.947 122 Q CB 0.416 29.065 28.738 -0.149 0.000 1.081 122 Q HN 0.175 nan 8.270 nan 0.000 0.502 123 I N 1.509 122.017 120.570 -0.102 0.000 2.377 123 I HA 0.329 4.517 4.170 0.029 0.000 0.293 123 I C -0.313 175.773 176.117 -0.050 0.000 0.987 123 I CA -0.906 60.348 61.300 -0.076 0.000 1.185 123 I CB 1.887 39.833 38.000 -0.090 0.000 1.341 123 I HN 0.163 nan 8.210 nan 0.000 0.455 124 E N 5.377 125.564 120.200 -0.022 0.000 2.179 124 E HA 0.551 4.918 4.350 0.029 0.000 0.275 124 E C -1.008 175.602 176.600 0.017 0.000 0.945 124 E CA -0.655 55.764 56.400 0.031 0.000 0.792 124 E CB 2.588 32.345 29.700 0.096 0.000 1.125 124 E HN 0.432 nan 8.360 nan 0.000 0.397 125 V N 0.459 120.404 119.914 0.051 0.000 3.074 125 V HA 0.703 4.840 4.120 0.029 0.000 0.314 125 V C -1.261 174.869 176.094 0.060 0.000 1.117 125 V CA -1.103 61.208 62.300 0.017 0.000 1.014 125 V CB 1.816 33.632 31.823 -0.012 0.000 1.057 125 V HN 0.488 nan 8.190 nan 0.000 0.438 126 L N 2.514 123.745 121.223 0.012 0.000 2.385 126 L HA 0.836 5.193 4.340 0.029 0.000 0.273 126 L C -0.850 176.030 176.870 0.016 0.000 0.990 126 L CA -0.325 54.529 54.840 0.023 0.000 0.821 126 L CB 2.011 44.055 42.059 -0.025 0.000 1.279 126 L HN 0.669 nan 8.230 nan 0.000 0.412 127 V N 5.559 125.493 119.914 0.034 0.000 2.370 127 V HA 0.569 4.707 4.120 0.029 0.000 0.283 127 V C -0.501 175.615 176.094 0.036 0.000 1.023 127 V CA -0.652 61.670 62.300 0.038 0.000 0.857 127 V CB 1.685 33.542 31.823 0.057 0.000 0.985 127 V HN 0.527 nan 8.190 nan 0.000 0.443 128 V N 4.013 123.948 119.914 0.036 0.000 2.378 128 V HA 0.674 4.811 4.120 0.029 0.000 0.288 128 V C -0.714 175.414 176.094 0.056 0.000 1.016 128 V CA -0.282 62.039 62.300 0.035 0.000 0.840 128 V CB 1.600 33.444 31.823 0.035 0.000 0.994 128 V HN 0.942 nan 8.190 nan 0.000 0.431 129 D N 2.820 123.250 120.400 0.051 0.000 2.812 129 D HA 0.145 4.802 4.640 0.029 0.000 0.210 129 D C 0.108 176.436 176.300 0.045 0.000 1.260 129 D CA -0.312 53.726 54.000 0.064 0.000 0.817 129 D CB 2.353 43.196 40.800 0.071 0.000 1.694 129 D HN 0.618 nan 8.370 nan 0.000 0.530 130 D N 0.961 121.395 120.400 0.057 0.000 2.323 130 D HA -0.060 4.597 4.640 0.029 0.000 0.209 130 D C 0.572 176.882 176.300 0.016 0.000 0.973 130 D CA 0.035 54.064 54.000 0.048 0.000 0.874 130 D CB 0.111 40.950 40.800 0.064 0.000 0.930 130 D HN 0.115 nan 8.370 nan 0.000 0.521 131 S N 0.282 115.990 115.700 0.012 0.000 2.481 131 S HA 0.167 4.655 4.470 0.029 0.000 0.276 131 S C 1.082 175.636 174.600 -0.078 0.000 1.247 131 S CA -0.653 57.536 58.200 -0.019 0.000 1.053 131 S CB 1.254 64.455 63.200 0.001 0.000 0.925 131 S HN 0.138 nan 8.310 nan 0.000 0.491 132 R N 2.538 122.959 120.500 -0.132 0.000 2.083 132 R HA -0.106 4.251 4.340 0.029 0.000 0.237 132 R C 2.300 178.395 176.300 -0.342 0.000 1.137 132 R CA 2.407 58.321 56.100 -0.309 0.000 0.951 132 R CB -0.734 29.402 30.300 -0.273 0.000 0.851 132 R HN 0.909 nan 8.270 nan 0.000 0.434 133 T N -1.899 112.566 114.554 -0.148 0.000 2.777 133 T HA -0.119 4.249 4.350 0.029 0.000 0.266 133 T C 2.035 176.720 174.700 -0.025 0.000 1.040 133 T CA 1.368 63.431 62.100 -0.062 0.000 1.141 133 T CB -0.419 68.432 68.868 -0.028 0.000 0.868 133 T HN 0.358 nan 8.240 nan 0.000 0.444 134 S N 1.875 117.557 115.700 -0.030 0.000 2.368 134 S HA -0.080 4.408 4.470 0.029 0.000 0.224 134 S C 2.270 176.894 174.600 0.039 0.000 1.029 134 S CA 0.801 58.998 58.200 -0.005 0.000 0.988 134 S CB -0.618 62.584 63.200 0.004 0.000 0.838 134 S HN 0.552 nan 8.310 nan 0.000 0.462 135 R N 0.787 121.296 120.500 0.016 0.000 2.080 135 R HA -0.149 4.209 4.340 0.029 0.000 0.236 135 R C 2.377 178.759 176.300 0.137 0.000 1.137 135 R CA 1.990 58.122 56.100 0.053 0.000 0.943 135 R CB -0.624 29.676 30.300 -0.000 0.000 0.846 135 R HN 0.691 nan 8.270 nan 0.000 0.431 136 H N -1.070 118.015 119.070 0.025 0.000 2.353 136 H HA -0.140 4.433 4.556 0.029 0.000 0.300 136 H C 2.386 177.727 175.328 0.022 0.000 1.090 136 H CA 1.396 57.455 56.048 0.018 0.000 1.327 136 H CB 0.008 29.777 29.762 0.011 0.000 1.383 136 H HN 0.210 nan 8.280 nan 0.000 0.508 137 R N 1.077 121.662 120.500 0.142 0.000 2.081 137 R HA -0.068 4.290 4.340 0.029 0.000 0.235 137 R C 0.695 177.057 176.300 0.103 0.000 1.131 137 R CA 1.180 57.332 56.100 0.087 0.000 0.960 137 R CB -0.059 30.260 30.300 0.031 0.000 0.856 137 R HN 0.133 nan 8.270 nan 0.000 0.436 141 Q N 0.398 120.238 119.800 0.066 0.000 2.079 141 Q HA 0.006 4.364 4.340 0.029 0.000 0.200 141 Q C 1.850 177.881 176.000 0.051 0.000 0.974 141 Q CA 1.785 57.634 55.803 0.077 0.000 0.840 141 Q CB -0.209 28.603 28.738 0.124 0.000 0.898 141 Q HN 0.740 nan 8.270 nan 0.000 0.430 142 L N -0.021 121.227 121.223 0.041 0.000 2.093 142 L HA -0.162 4.196 4.340 0.029 0.000 0.208 142 L C 2.416 179.282 176.870 -0.006 0.000 1.085 142 L CA 1.076 55.922 54.840 0.011 0.000 0.755 142 L CB -0.309 41.754 42.059 0.007 0.000 0.904 142 L HN 0.131 nan 8.230 nan 0.000 0.435 143 R N 0.287 120.784 120.500 -0.005 0.000 2.120 143 R HA -0.149 4.209 4.340 0.029 0.000 0.234 143 R C 2.085 178.379 176.300 -0.009 0.000 1.123 143 R CA 1.104 57.192 56.100 -0.019 0.000 0.975 143 R CB -0.137 30.149 30.300 -0.024 0.000 0.866 143 R HN 0.329 nan 8.270 nan 0.000 0.446 144 K N 0.360 120.766 120.400 0.009 0.000 2.432 144 K HA -0.090 4.248 4.320 0.029 0.000 0.196 144 K C 1.334 177.941 176.600 0.011 0.000 1.038 144 K CA 0.745 57.043 56.287 0.019 0.000 0.986 144 K CB 0.243 32.768 32.500 0.041 0.000 0.782 144 K HN 0.255 nan 8.250 nan 0.000 0.485 145 Q N 0.332 120.131 119.800 -0.002 0.000 2.320 145 Q HA 0.175 4.533 4.340 0.029 0.000 0.201 145 Q C 0.033 176.010 176.000 -0.038 0.000 0.910 145 Q CA 0.039 55.830 55.803 -0.020 0.000 0.946 145 Q CB 0.245 28.967 28.738 -0.028 0.000 1.062 145 Q HN 0.213 nan 8.270 nan 0.000 0.503 146 L N -0.427 120.775 121.223 -0.035 0.000 4.496 146 L HA -0.257 4.101 4.340 0.029 0.000 0.419 146 L C -0.236 176.592 176.870 -0.070 0.000 1.139 146 L CA 0.125 54.935 54.840 -0.050 0.000 0.975 146 L CB -1.911 40.117 42.059 -0.052 0.000 2.099 146 L HN 0.309 nan 8.230 nan 0.000 0.818 147 L N 0.421 121.605 121.223 -0.064 0.000 2.436 147 L HA 0.183 4.541 4.340 0.029 0.000 0.265 147 L C 1.059 177.885 176.870 -0.073 0.000 1.168 147 L CA 0.131 54.929 54.840 -0.070 0.000 0.815 147 L CB 0.533 42.558 42.059 -0.057 0.000 1.109 147 L HN 0.119 nan 8.230 nan 0.000 0.462 148 Q N 1.706 121.459 119.800 -0.078 0.000 2.307 148 Q HA 0.341 4.699 4.340 0.029 0.000 0.259 148 Q C -1.178 174.761 176.000 -0.103 0.000 0.998 148 Q CA -0.309 55.431 55.803 -0.104 0.000 0.923 148 Q CB 1.478 30.161 28.738 -0.091 0.000 1.196 148 Q HN 0.322 nan 8.270 nan 0.000 0.416 149 V N 3.653 123.470 119.914 -0.162 0.000 2.444 149 V HA 0.293 4.430 4.120 0.029 0.000 0.294 149 V C -0.326 175.654 176.094 -0.190 0.000 1.022 149 V CA -0.889 61.349 62.300 -0.103 0.000 0.850 149 V CB 1.285 33.074 31.823 -0.058 0.000 0.992 149 V HN 0.760 nan 8.190 nan 0.000 0.426 150 H N 3.468 122.483 119.070 -0.091 0.000 2.479 150 H HA 0.576 5.152 4.556 0.033 0.000 0.335 150 H C -0.464 174.831 175.328 -0.054 0.000 1.142 150 H CA -0.550 55.436 56.048 -0.103 0.000 1.234 150 H CB 2.511 32.186 29.762 -0.144 0.000 1.503 150 H HN 0.843 nan 8.280 nan 0.000 0.510 151 E N 0.816 121.059 120.200 0.072 0.000 2.256 151 E HA 0.757 5.124 4.350 0.029 0.000 0.267 151 E C -1.488 175.127 176.600 0.026 0.000 0.892 151 E CA -1.425 55.006 56.400 0.052 0.000 0.775 151 E CB 2.417 32.155 29.700 0.063 0.000 1.207 151 E HN 0.575 nan 8.360 nan 0.000 0.420 152 A N 1.385 124.205 122.820 -0.000 0.000 2.455 152 A HA 0.491 4.828 4.320 0.029 0.000 0.300 152 A C -0.131 177.408 177.584 -0.076 0.000 1.040 152 A CA -0.821 51.175 52.037 -0.068 0.000 0.697 152 A CB 1.994 20.951 19.000 -0.072 0.000 1.265 152 A HN 0.519 nan 8.150 nan 0.000 0.407 153 S N 0.204 115.810 115.700 -0.157 0.000 2.524 153 S HA 0.193 4.680 4.470 0.029 0.000 0.216 153 S C 0.268 174.879 174.600 0.018 0.000 0.987 153 S CA 1.110 59.273 58.200 -0.061 0.000 0.909 153 S CB -0.309 62.892 63.200 0.001 0.000 0.781 153 S HN 0.992 nan 8.310 nan 0.000 0.521 154 H N -3.743 115.345 119.070 0.030 0.000 2.967 154 H HA 0.726 5.294 4.556 0.019 0.000 0.318 154 H C 0.553 175.899 175.328 0.029 0.000 1.375 154 H CA -0.442 55.622 56.048 0.025 0.000 1.132 154 H CB 0.381 30.155 29.762 0.019 0.000 1.848 154 H HN -0.161 nan 8.280 nan 0.000 0.524 155 A N 0.597 123.539 122.820 0.204 0.000 1.940 155 A HA -0.164 4.173 4.320 0.029 0.000 0.219 155 A C 2.274 179.947 177.584 0.148 0.000 1.176 155 A CA 1.869 53.984 52.037 0.129 0.000 0.631 155 A CB -0.795 18.265 19.000 0.100 0.000 0.814 155 A HN 0.747 nan 8.150 nan 0.000 0.446 156 R N -0.294 120.379 120.500 0.288 0.000 2.083 156 R HA -0.202 4.155 4.340 0.029 0.000 0.237 156 R C 2.258 178.655 176.300 0.161 0.000 1.137 156 R CA 1.925 58.174 56.100 0.249 0.000 0.951 156 R CB -0.277 30.193 30.300 0.284 0.000 0.851 156 R HN 0.745 nan 8.270 nan 0.000 0.434 157 E N -0.377 119.838 120.200 0.025 0.000 2.150 157 E HA -0.150 4.217 4.350 0.029 0.000 0.193 157 E C 1.706 178.264 176.600 -0.071 0.000 0.985 157 E CA 0.945 57.259 56.400 -0.143 0.000 0.814 157 E CB -0.050 29.357 29.700 -0.489 0.000 0.752 157 E HN 0.452 nan 8.360 nan 0.000 0.466 158 A N 1.348 124.136 122.820 -0.053 0.000 1.858 158 A HA -0.164 4.174 4.320 0.029 0.000 0.216 158 A C 2.212 179.805 177.584 0.014 0.000 1.190 158 A CA 1.365 53.394 52.037 -0.013 0.000 0.617 158 A CB -0.812 18.194 19.000 0.010 0.000 0.827 158 A HN 0.326 nan 8.150 nan 0.000 0.443 159 L N -0.706 120.540 121.223 0.039 0.000 2.012 159 L HA -0.245 4.112 4.340 0.029 0.000 0.210 159 L C 3.110 180.006 176.870 0.044 0.000 1.073 159 L CA 1.268 56.140 54.840 0.053 0.000 0.748 159 L CB -0.594 41.503 42.059 0.064 0.000 0.891 159 L HN 0.454 nan 8.230 nan 0.000 0.431 160 A N -0.617 122.227 122.820 0.041 0.000 1.902 160 A HA -0.196 4.142 4.320 0.029 0.000 0.217 160 A C 2.366 179.972 177.584 0.036 0.000 1.181 160 A CA 2.302 54.361 52.037 0.038 0.000 0.623 160 A CB -0.902 18.124 19.000 0.044 0.000 0.818 160 A HN 0.404 nan 8.150 nan 0.000 0.443 161 T N 0.566 115.142 114.554 0.035 0.000 2.708 161 T HA -0.105 4.263 4.350 0.029 0.000 0.266 161 T C 1.802 176.515 174.700 0.021 0.000 1.037 161 T CA 1.525 63.659 62.100 0.056 0.000 1.146 161 T CB -0.420 68.461 68.868 0.022 0.000 0.865 161 T HN 0.370 nan 8.240 nan 0.000 0.435 162 L N 0.562 121.775 121.223 -0.016 0.000 2.079 162 L HA -0.120 4.237 4.340 0.029 0.000 0.210 162 L C 2.764 179.624 176.870 -0.018 0.000 1.081 162 L CA 1.206 56.022 54.840 -0.039 0.000 0.752 162 L CB -0.432 41.617 42.059 -0.017 0.000 0.896 162 L HN 0.205 nan 8.230 nan 0.000 0.433 163 E N -0.265 119.941 120.200 0.009 0.000 2.077 163 E HA -0.210 4.158 4.350 0.029 0.000 0.193 163 E C 2.232 178.804 176.600 -0.047 0.000 0.989 163 E CA 1.120 57.523 56.400 0.005 0.000 0.800 163 E CB 0.071 29.782 29.700 0.018 0.000 0.746 163 E HN 0.305 nan 8.360 nan 0.000 0.452 164 Q N -0.575 119.179 119.800 -0.078 0.000 2.378 164 Q HA -0.023 4.335 4.340 0.029 0.000 0.205 164 Q C 0.122 175.831 176.000 -0.486 0.000 0.954 164 Q CA 0.869 56.531 55.803 -0.235 0.000 0.901 164 Q CB 0.337 28.950 28.738 -0.208 0.000 0.981 164 Q HN 0.445 nan 8.270 nan 0.000 0.483 165 H N -0.065 118.945 119.070 -0.099 0.000 2.380 165 H HA 0.180 4.751 4.556 0.026 0.000 0.231 165 H C -1.732 173.504 175.328 -0.154 0.000 1.415 165 H CA -1.535 54.429 56.048 -0.140 0.000 1.433 165 H CB 1.229 30.813 29.762 -0.296 0.000 1.544 165 H HN 0.020 nan 8.280 nan 0.000 0.503 166 P HA -0.076 nan 4.420 nan 0.000 0.228 166 P C 1.429 178.679 177.300 -0.084 0.000 1.151 166 P CA 0.625 63.678 63.100 -0.078 0.000 0.770 166 P CB 0.247 31.915 31.700 -0.054 0.000 0.786 167 A N -0.081 122.714 122.820 -0.042 0.000 2.066 167 A HA -0.036 4.302 4.320 0.029 0.000 0.218 167 A C 1.309 178.853 177.584 -0.065 0.000 1.157 167 A CA 0.121 52.135 52.037 -0.039 0.000 0.670 167 A CB -1.189 17.813 19.000 0.004 0.000 0.804 167 A HN 0.153 nan 8.150 nan 0.000 0.453 168 I N 0.756 121.269 120.570 -0.095 0.000 2.821 168 I HA -0.116 4.071 4.170 0.029 0.000 0.294 168 I C 1.693 177.734 176.117 -0.127 0.000 1.210 168 I CA 0.443 61.673 61.300 -0.117 0.000 1.430 168 I CB 0.581 38.473 38.000 -0.179 0.000 1.356 168 I HN 0.486 nan 8.210 nan 0.000 0.563 169 R N 5.708 126.148 120.500 -0.099 0.000 2.446 169 R HA 0.390 4.748 4.340 0.029 0.000 0.254 169 R C -0.452 175.793 176.300 -0.092 0.000 0.918 169 R CA -0.361 55.677 56.100 -0.104 0.000 1.069 169 R CB 0.438 30.687 30.300 -0.085 0.000 1.194 169 R HN 0.465 nan 8.270 nan 0.000 0.534 170 L N 1.087 122.261 121.223 -0.082 0.000 2.470 170 L HA 0.506 4.864 4.340 0.029 0.000 0.268 170 L C -1.622 175.211 176.870 -0.062 0.000 0.964 170 L CA -0.835 53.962 54.840 -0.072 0.000 0.839 170 L CB 2.583 44.598 42.059 -0.073 0.000 1.276 170 L HN -0.103 nan 8.230 nan 0.000 0.403 171 V N 5.414 125.293 119.914 -0.058 0.000 2.495 171 V HA 0.556 4.694 4.120 0.029 0.000 0.298 171 V C -0.532 175.529 176.094 -0.054 0.000 1.031 171 V CA -0.567 61.706 62.300 -0.044 0.000 0.871 171 V CB 1.635 33.441 31.823 -0.029 0.000 0.988 171 V HN 0.582 nan 8.190 nan 0.000 0.432 172 L N 5.015 126.212 121.223 -0.043 0.000 2.287 172 L HA 0.628 4.986 4.340 0.029 0.000 0.287 172 L C -0.338 176.518 176.870 -0.024 0.000 1.022 172 L CA -0.140 54.666 54.840 -0.057 0.000 0.814 172 L CB 1.808 43.841 42.059 -0.045 0.000 1.217 172 L HN 0.436 nan 8.230 nan 0.000 0.420 173 V N 1.765 121.648 119.914 -0.050 0.000 2.409 173 V HA 0.300 4.437 4.120 0.029 0.000 0.291 173 V C -0.355 175.792 176.094 0.088 0.000 1.020 173 V CA -0.808 61.505 62.300 0.021 0.000 0.848 173 V CB 1.798 33.649 31.823 0.047 0.000 0.990 173 V HN 0.685 nan 8.190 nan 0.000 0.430 174 D N 2.285 122.769 120.400 0.141 0.000 2.382 174 D HA 0.075 4.733 4.640 0.029 0.000 0.245 174 D C 0.526 176.988 176.300 0.270 0.000 1.120 174 D CA 0.107 54.229 54.000 0.203 0.000 0.890 174 D CB 0.888 41.780 40.800 0.153 0.000 1.201 174 D HN 0.507 nan 8.370 nan 0.000 0.433 175 Y N 3.639 124.062 120.300 0.204 0.000 2.130 175 Y HA 0.005 4.570 4.550 0.024 0.000 0.287 175 Y C -0.056 175.780 175.900 -0.105 0.000 1.124 175 Y CA 1.236 59.352 58.100 0.025 0.000 1.118 175 Y CB -0.361 37.990 38.460 -0.182 0.000 0.994 175 Y HN 0.463 nan 8.280 nan 0.000 0.497 179 E N -0.567 119.619 120.200 -0.023 0.000 4.234 179 E HA -0.229 4.139 4.350 0.029 0.000 0.187 179 E C -0.494 176.097 176.600 -0.017 0.000 1.237 179 E CA 1.927 58.313 56.400 -0.024 0.000 2.362 179 E CB -1.132 28.544 29.700 -0.039 0.000 1.813 179 E HN 0.553 nan 8.360 nan 0.000 0.402 180 I N 2.862 123.425 120.570 -0.011 0.000 2.411 180 I HA 0.199 4.387 4.170 0.029 0.000 0.284 180 I C -0.179 175.924 176.117 -0.023 0.000 1.012 180 I CA -0.819 60.479 61.300 -0.004 0.000 1.119 180 I CB 1.212 39.226 38.000 0.023 0.000 1.261 180 I HN 0.201 nan 8.210 nan 0.000 0.448 181 D N 4.445 124.805 120.400 -0.068 0.000 2.414 181 D HA 0.153 4.811 4.640 0.029 0.000 0.251 181 D C 1.423 177.687 176.300 -0.061 0.000 1.252 181 D CA -0.377 53.520 54.000 -0.171 0.000 0.999 181 D CB 0.707 41.267 40.800 -0.399 0.000 1.093 181 D HN 0.491 nan 8.370 nan 0.000 0.515 182 G N -0.472 108.290 108.800 -0.064 0.000 2.418 182 G HA2 -0.207 3.771 3.960 0.029 0.000 0.217 182 G HA3 -0.207 3.771 3.960 0.029 0.000 0.217 182 G C 1.607 176.664 174.900 0.262 0.000 1.158 182 G CA 0.681 45.895 45.100 0.191 0.000 0.771 182 G HN 0.550 nan 8.290 nan 0.000 0.545 183 I N 1.043 121.726 120.570 0.188 0.000 2.394 183 I HA -0.138 4.050 4.170 0.029 0.000 0.251 183 I C 2.917 179.089 176.117 0.092 0.000 1.136 183 I CA 0.916 62.268 61.300 0.086 0.000 1.425 183 I CB -0.062 37.914 38.000 -0.041 0.000 1.079 183 I HN 0.075 nan 8.210 nan 0.000 0.425 184 S N 0.746 116.488 115.700 0.071 0.000 2.383 184 S HA -0.138 4.349 4.470 0.029 0.000 0.227 184 S C 1.891 176.531 174.600 0.067 0.000 1.026 184 S CA 1.055 59.286 58.200 0.053 0.000 0.981 184 S CB -0.339 62.879 63.200 0.030 0.000 0.818 184 S HN 0.309 nan 8.310 nan 0.000 0.472 185 L N 2.103 123.377 121.223 0.085 0.000 2.017 185 L HA -0.021 4.336 4.340 0.029 0.000 0.208 185 L C 2.199 179.134 176.870 0.108 0.000 1.073 185 L CA 1.585 56.481 54.840 0.092 0.000 0.745 185 L CB -0.890 41.227 42.059 0.098 0.000 0.894 185 L HN 0.115 nan 8.230 nan 0.000 0.432 186 V N 0.288 120.290 119.914 0.147 0.000 2.282 186 V HA -0.270 3.867 4.120 0.029 0.000 0.249 186 V C 1.953 178.113 176.094 0.110 0.000 1.057 186 V CA 1.467 63.858 62.300 0.152 0.000 1.032 186 V CB -0.765 31.203 31.823 0.241 0.000 0.645 186 V HN 0.451 nan 8.190 nan 0.000 0.447 190 R N 1.442 121.988 120.500 0.077 0.000 2.189 190 R HA -0.010 4.348 4.340 0.029 0.000 0.218 190 R C 1.445 177.747 176.300 0.003 0.000 1.074 190 R CA 0.915 57.050 56.100 0.058 0.000 0.991 190 R CB -0.076 30.262 30.300 0.063 0.000 0.883 190 R HN 0.484 nan 8.270 nan 0.000 0.457 191 E N -0.083 120.102 120.200 -0.025 0.000 2.268 191 E HA -0.136 4.231 4.350 0.029 0.000 0.195 191 E C 1.712 178.234 176.600 -0.130 0.000 0.995 191 E CA 0.843 57.209 56.400 -0.057 0.000 0.836 191 E CB 0.149 29.821 29.700 -0.047 0.000 0.763 191 E HN 0.278 nan 8.360 nan 0.000 0.491 192 R N -0.927 119.428 120.500 -0.242 0.000 2.164 192 R HA 0.111 4.469 4.340 0.029 0.000 0.198 192 R C -0.090 175.891 176.300 -0.531 0.000 1.028 192 R CA 0.315 56.099 56.100 -0.527 0.000 1.083 192 R CB 0.613 30.298 30.300 -1.024 0.000 1.026 192 R HN 0.012 nan 8.270 nan 0.000 0.514 193 Y N 0.666 120.973 120.300 0.011 0.000 2.376 193 Y HA 0.272 4.838 4.550 0.026 0.000 0.340 193 Y C 0.290 176.198 175.900 0.013 0.000 0.965 193 Y CA -1.581 56.524 58.100 0.009 0.000 1.078 193 Y CB 1.701 40.164 38.460 0.005 0.000 1.193 193 Y HN -0.041 nan 8.280 nan 0.000 0.452 194 S N 1.541 117.340 115.700 0.166 0.000 2.614 194 S HA 0.231 4.718 4.470 0.029 0.000 0.265 194 S C 0.982 175.638 174.600 0.094 0.000 1.303 194 S CA -0.755 57.506 58.200 0.102 0.000 1.000 194 S CB 1.081 64.327 63.200 0.077 0.000 0.935 194 S HN 0.773 nan 8.310 nan 0.000 0.551 195 K N -0.036 120.406 120.400 0.070 0.000 2.218 195 K HA -0.170 4.168 4.320 0.029 0.000 0.205 195 K C 2.055 178.679 176.600 0.041 0.000 1.046 195 K CA 1.473 57.792 56.287 0.054 0.000 0.933 195 K CB -0.185 32.349 32.500 0.057 0.000 0.728 195 K HN 0.618 nan 8.250 nan 0.000 0.454 196 Q N 0.819 120.648 119.800 0.048 0.000 2.389 196 Q HA -0.044 4.313 4.340 0.029 0.000 0.204 196 Q C 1.391 177.404 176.000 0.021 0.000 0.944 196 Q CA 1.289 57.114 55.803 0.036 0.000 0.908 196 Q CB 0.362 29.129 28.738 0.047 0.000 1.002 196 Q HN 0.312 nan 8.270 nan 0.000 0.493 197 Q N -1.244 118.577 119.800 0.036 0.000 2.297 197 Q HA 0.207 4.564 4.340 0.029 0.000 0.203 197 Q C -0.549 175.418 176.000 -0.056 0.000 0.931 197 Q CA 0.266 56.079 55.803 0.015 0.000 0.885 197 Q CB 0.798 29.595 28.738 0.097 0.000 0.991 197 Q HN 0.161 nan 8.270 nan 0.000 0.498 198 L N 0.187 121.393 121.223 -0.028 0.000 2.555 198 L HA 0.501 4.858 4.340 0.029 0.000 0.264 198 L C -1.476 175.378 176.870 -0.027 0.000 0.972 198 L CA -0.491 54.305 54.840 -0.074 0.000 0.876 198 L CB 1.290 43.272 42.059 -0.129 0.000 1.216 198 L HN -0.045 nan 8.230 nan 0.000 0.415 199 A N 5.804 128.597 122.820 -0.045 0.000 2.477 199 A HA 0.648 4.985 4.320 0.029 0.000 0.246 199 A C -0.301 177.257 177.584 -0.042 0.000 1.078 199 A CA 0.136 52.149 52.037 -0.041 0.000 0.770 199 A CB -0.041 18.922 19.000 -0.062 0.000 1.011 199 A HN 0.670 nan 8.150 nan 0.000 0.494 200 I N 2.883 123.432 120.570 -0.036 0.000 2.447 200 I HA 0.310 4.498 4.170 0.029 0.000 0.287 200 I C -0.794 175.266 176.117 -0.095 0.000 1.023 200 I CA -0.171 61.097 61.300 -0.052 0.000 1.083 200 I CB 1.763 39.753 38.000 -0.018 0.000 1.245 200 I HN 0.492 nan 8.210 nan 0.000 0.434 201 I N 5.362 125.850 120.570 -0.137 0.000 2.330 201 I HA 0.360 4.548 4.170 0.029 0.000 0.289 201 I C 0.769 176.699 176.117 -0.313 0.000 1.001 201 I CA -0.412 60.773 61.300 -0.192 0.000 1.193 201 I CB 1.549 39.439 38.000 -0.184 0.000 1.345 201 I HN 0.616 nan 8.210 nan 0.000 0.461 202 G N 7.496 115.987 108.800 -0.515 0.000 2.349 202 G HA2 0.560 4.537 3.960 0.029 0.000 0.281 202 G HA3 0.560 4.537 3.960 0.029 0.000 0.281 202 G C -0.368 174.250 174.900 -0.469 0.000 1.182 202 G CA -0.357 44.028 45.100 -1.192 0.000 0.899 202 G HN 0.529 nan 8.290 nan 0.000 0.455 203 I N 2.025 122.482 120.570 -0.188 0.000 2.321 203 I HA 0.381 4.569 4.170 0.029 0.000 0.291 203 I C 0.279 176.595 176.117 0.332 0.000 0.998 203 I CA -0.012 61.358 61.300 0.116 0.000 1.227 203 I CB 1.598 39.691 38.000 0.155 0.000 1.368 203 I HN 0.361 nan 8.210 nan 0.000 0.466 204 S N 3.921 119.826 115.700 0.341 0.000 2.720 204 S HA 0.548 5.035 4.470 0.029 0.000 0.287 204 S C -0.765 173.997 174.600 0.269 0.000 1.168 204 S CA -0.701 57.698 58.200 0.330 0.000 0.832 204 S CB 2.323 65.683 63.200 0.266 0.000 1.166 204 S HN 0.416 nan 8.310 nan 0.000 0.493 205 V N 0.343 120.406 119.914 0.249 0.000 2.509 205 V HA 0.685 4.823 4.120 0.029 0.000 0.284 205 V C 0.299 176.476 176.094 0.138 0.000 1.047 205 V CA -0.465 61.950 62.300 0.193 0.000 0.952 205 V CB 1.345 33.280 31.823 0.187 0.000 0.988 205 V HN 0.733 nan 8.190 nan 0.000 0.469 206 S N 3.703 119.470 115.700 0.111 0.000 2.701 206 S HA 0.345 4.832 4.470 0.029 0.000 0.317 206 S C -0.148 174.478 174.600 0.044 0.000 1.149 206 S CA -0.334 57.904 58.200 0.063 0.000 1.052 206 S CB -1.097 62.141 63.200 0.063 0.000 1.257 206 S HN 1.108 nan 8.310 nan 0.000 0.532 207 D N 2.832 123.251 120.400 0.033 0.000 2.961 207 D HA 0.229 4.887 4.640 0.029 0.000 0.257 207 D C 1.005 177.306 176.300 0.002 0.000 1.211 207 D CA -0.695 53.321 54.000 0.026 0.000 1.066 207 D CB -0.138 40.691 40.800 0.049 0.000 1.291 207 D HN 0.359 nan 8.370 nan 0.000 0.629 208 K N -0.575 119.829 120.400 0.007 0.000 2.362 208 K HA -0.018 4.320 4.320 0.029 0.000 0.200 208 K C 1.596 178.183 176.600 -0.023 0.000 1.046 208 K CA 0.700 56.984 56.287 -0.006 0.000 0.952 208 K CB -0.039 32.463 32.500 0.003 0.000 0.753 208 K HN 0.032 nan 8.250 nan 0.000 0.466 209 R N 0.627 121.110 120.500 -0.029 0.000 2.307 209 R HA 0.065 4.423 4.340 0.029 0.000 0.199 209 R C 0.560 176.788 176.300 -0.120 0.000 1.000 209 R CA 0.831 56.888 56.100 -0.071 0.000 1.023 209 R CB -0.310 29.938 30.300 -0.087 0.000 0.908 209 R HN 0.542 nan 8.270 nan 0.000 0.473 210 G N 0.977 109.715 108.800 -0.103 0.000 2.395 210 G HA2 -0.285 3.692 3.960 0.029 0.000 0.300 210 G HA3 -0.285 3.692 3.960 0.029 0.000 0.300 210 G C 0.591 175.384 174.900 -0.178 0.000 0.998 210 G CA 0.462 45.488 45.100 -0.122 0.000 1.046 210 G HN 0.332 nan 8.290 nan 0.000 0.513 211 L N -0.257 120.834 121.223 -0.220 0.000 2.012 211 L HA -0.148 4.210 4.340 0.029 0.000 0.210 211 L C 3.024 179.766 176.870 -0.213 0.000 1.073 211 L CA 1.869 56.497 54.840 -0.353 0.000 0.748 211 L CB -0.724 41.087 42.059 -0.414 0.000 0.891 211 L HN 0.429 nan 8.230 nan 0.000 0.431 212 S N -0.192 115.459 115.700 -0.083 0.000 2.372 212 S HA -0.302 4.185 4.470 0.029 0.000 0.227 212 S C 2.162 176.728 174.600 -0.057 0.000 1.044 212 S CA 1.559 59.739 58.200 -0.034 0.000 1.050 212 S CB -0.399 62.601 63.200 -0.334 0.000 0.901 212 S HN 0.535 nan 8.310 nan 0.000 0.447 213 A N 1.466 124.209 122.820 -0.128 0.000 1.883 213 A HA -0.159 4.178 4.320 0.029 0.000 0.217 213 A C 2.142 179.688 177.584 -0.064 0.000 1.186 213 A CA 1.597 53.579 52.037 -0.093 0.000 0.624 213 A CB -0.555 18.384 19.000 -0.102 0.000 0.822 213 A HN 0.449 nan 8.150 nan 0.000 0.444 214 R N -2.010 118.413 120.500 -0.128 0.000 2.083 214 R HA -0.176 4.182 4.340 0.029 0.000 0.237 214 R C 2.068 178.311 176.300 -0.094 0.000 1.137 214 R CA 1.842 57.847 56.100 -0.159 0.000 0.951 214 R CB -0.554 29.571 30.300 -0.293 0.000 0.851 214 R HN 0.634 nan 8.270 nan 0.000 0.434 215 Y N 1.073 121.341 120.300 -0.052 0.000 2.081 215 Y HA -0.249 4.312 4.550 0.018 0.000 0.280 215 Y C 2.271 178.181 175.900 0.016 0.000 1.163 215 Y CA 1.438 59.538 58.100 -0.001 0.000 1.135 215 Y CB -0.657 37.820 38.460 0.028 0.000 0.970 215 Y HN 0.005 nan 8.280 nan 0.000 0.498 216 L N -0.428 120.911 121.223 0.194 0.000 2.017 216 L HA -0.247 4.111 4.340 0.029 0.000 0.208 216 L C 2.336 179.254 176.870 0.081 0.000 1.073 216 L CA 1.400 56.316 54.840 0.125 0.000 0.745 216 L CB -0.537 41.578 42.059 0.094 0.000 0.894 216 L HN 0.086 nan 8.230 nan 0.000 0.432 217 K N -0.147 120.282 120.400 0.048 0.000 2.283 217 K HA -0.110 4.227 4.320 0.029 0.000 0.202 217 K C 1.873 178.495 176.600 0.036 0.000 1.048 217 K CA 0.863 57.167 56.287 0.029 0.000 0.948 217 K CB -0.118 32.383 32.500 0.002 0.000 0.742 217 K HN 0.392 nan 8.250 nan 0.000 0.458 218 Q N -0.625 119.208 119.800 0.055 0.000 2.403 218 Q HA 0.066 4.424 4.340 0.029 0.000 0.203 218 Q C 0.844 176.894 176.000 0.083 0.000 0.932 218 Q CA 0.615 56.456 55.803 0.064 0.000 0.945 218 Q CB 0.844 29.626 28.738 0.074 0.000 1.045 218 Q HN 0.525 nan 8.270 nan 0.000 0.511 219 G N 0.380 109.233 108.800 0.088 0.000 2.163 219 G HA2 -0.223 3.754 3.960 0.029 0.000 0.213 219 G HA3 -0.223 3.754 3.960 0.029 0.000 0.213 219 G C 0.344 175.296 174.900 0.086 0.000 0.991 219 G CA -0.088 45.060 45.100 0.080 0.000 0.653 219 G HN 0.524 nan 8.290 nan 0.000 0.518 220 A N 0.079 122.967 122.820 0.112 0.000 2.565 220 A HA 0.489 4.826 4.320 0.029 0.000 0.237 220 A C 1.236 178.856 177.584 0.060 0.000 1.053 220 A CA 1.300 53.382 52.037 0.075 0.000 0.755 220 A CB 0.051 19.097 19.000 0.077 0.000 0.980 220 A HN 0.480 nan 8.150 nan 0.000 0.506 221 N N 0.270 118.985 118.700 0.025 0.000 2.244 221 N HA 0.012 4.770 4.740 0.029 0.000 0.183 221 N C 0.120 175.648 175.510 0.030 0.000 1.016 221 N CA 1.651 54.716 53.050 0.025 0.000 0.866 221 N CB 0.156 38.639 38.487 -0.007 0.000 0.980 221 N HN 0.786 nan 8.380 nan 0.000 0.430 222 D N -2.187 118.218 120.400 0.009 0.000 2.692 222 D HA 0.263 4.921 4.640 0.029 0.000 0.290 222 D C -1.699 174.613 176.300 0.021 0.000 1.281 222 D CA -0.745 53.251 54.000 -0.007 0.000 0.804 222 D CB 1.026 41.749 40.800 -0.128 0.000 1.331 222 D HN -0.067 nan 8.370 nan 0.000 0.432 223 F N 0.249 120.154 119.950 -0.076 0.000 2.588 223 F HA 0.819 5.361 4.527 0.026 0.000 0.314 223 F C -1.903 173.847 175.800 -0.083 0.000 1.069 223 F CA -1.072 56.881 58.000 -0.079 0.000 0.931 223 F CB 1.320 40.324 39.000 0.006 0.000 1.260 223 F HN 0.150 nan 8.300 nan 0.000 0.465 224 L N 3.566 124.782 121.223 -0.011 0.000 2.470 224 L HA 0.512 4.869 4.340 0.029 0.000 0.268 224 L C -1.797 175.171 176.870 0.163 0.000 0.964 224 L CA -0.604 54.177 54.840 -0.099 0.000 0.839 224 L CB 1.877 43.716 42.059 -0.366 0.000 1.276 224 L HN 0.725 nan 8.230 nan 0.000 0.403 225 N N 3.898 122.763 118.700 0.274 0.000 2.455 225 N HA 0.302 5.060 4.740 0.029 0.000 0.280 225 N C -0.729 175.009 175.510 0.380 0.000 1.055 225 N CA -0.323 52.914 53.050 0.312 0.000 0.961 225 N CB 1.595 40.249 38.487 0.278 0.000 1.121 225 N HN 0.643 nan 8.380 nan 0.000 0.476 226 Q N 2.019 122.035 119.800 0.361 0.000 2.259 226 Q HA 0.314 4.671 4.340 0.029 0.000 0.249 226 Q C -1.947 174.144 176.000 0.151 0.000 0.914 226 Q CA -1.449 54.521 55.803 0.278 0.000 0.904 226 Q CB 0.918 29.779 28.738 0.205 0.000 1.213 226 Q HN 0.386 nan 8.270 nan 0.000 0.428 227 P HA 0.186 nan 4.420 nan 0.000 0.278 227 P C -1.295 176.043 177.300 0.063 0.000 1.238 227 P CA -0.119 62.957 63.100 -0.041 0.000 0.794 227 P CB 0.432 32.100 31.700 -0.053 0.000 0.955 228 F N -1.702 118.279 119.950 0.052 0.000 2.603 228 F HA 0.611 5.155 4.527 0.028 0.000 0.317 228 F C -0.202 175.623 175.800 0.040 0.000 1.066 228 F CA -1.403 56.624 58.000 0.046 0.000 0.941 228 F CB 1.154 40.179 39.000 0.041 0.000 1.291 228 F HN 0.126 nan 8.300 nan 0.000 0.472 229 E N 1.764 122.133 120.200 0.282 0.000 2.314 229 E HA 0.256 4.624 4.350 0.029 0.000 0.262 229 E C -1.914 174.846 176.600 0.268 0.000 1.093 229 E CA -1.719 54.795 56.400 0.190 0.000 0.908 229 E CB 1.519 31.297 29.700 0.131 0.000 1.091 229 E HN 0.385 nan 8.360 nan 0.000 0.425 230 P HA -0.133 nan 4.420 nan 0.000 0.217 230 P C 0.492 177.876 177.300 0.140 0.000 1.150 230 P CA 1.280 64.489 63.100 0.182 0.000 0.832 230 P CB 0.315 32.098 31.700 0.138 0.000 0.787 231 E N -0.244 120.026 120.200 0.116 0.000 2.204 231 E HA -0.166 4.202 4.350 0.029 0.000 0.194 231 E C 1.883 178.528 176.600 0.076 0.000 0.989 231 E CA 0.996 57.448 56.400 0.086 0.000 0.824 231 E CB -0.614 29.115 29.700 0.048 0.000 0.756 231 E HN 0.424 nan 8.360 nan 0.000 0.477 232 E N 0.141 120.397 120.200 0.093 0.000 2.047 232 E HA -0.166 4.202 4.350 0.029 0.000 0.191 232 E C 1.986 178.560 176.600 -0.043 0.000 0.987 232 E CA 0.762 57.192 56.400 0.050 0.000 0.799 232 E CB -0.115 29.645 29.700 0.100 0.000 0.752 232 E HN 0.122 nan 8.360 nan 0.000 0.449 233 L N 1.435 122.627 121.223 -0.051 0.000 2.017 233 L HA -0.260 4.098 4.340 0.029 0.000 0.208 233 L C 2.491 179.310 176.870 -0.085 0.000 1.073 233 L CA 1.917 56.651 54.840 -0.176 0.000 0.745 233 L CB -0.431 41.581 42.059 -0.079 0.000 0.894 233 L HN 0.099 nan 8.230 nan 0.000 0.432 234 Q N -1.267 118.526 119.800 -0.011 0.000 2.061 234 Q HA -0.292 4.065 4.340 0.029 0.000 0.204 234 Q C 2.522 178.499 176.000 -0.039 0.000 0.984 234 Q CA 2.541 58.335 55.803 -0.014 0.000 0.846 234 Q CB -0.585 28.169 28.738 0.027 0.000 0.902 234 Q HN 0.740 nan 8.270 nan 0.000 0.421 235 C N 0.676 119.971 119.300 -0.008 0.000 2.388 235 C HA -0.164 4.314 4.460 0.029 0.000 0.277 235 C C 2.795 177.803 174.990 0.030 0.000 1.210 235 C CA 1.137 60.157 59.018 0.004 0.000 1.743 235 C CB -1.001 26.784 27.740 0.076 0.000 2.047 235 C HN 0.551 nan 8.230 nan 0.000 0.458 236 R N 0.230 120.722 120.500 -0.012 0.000 2.080 236 R HA -0.104 4.253 4.340 0.029 0.000 0.236 236 R C 2.136 178.395 176.300 -0.069 0.000 1.137 236 R CA 1.771 57.837 56.100 -0.057 0.000 0.943 236 R CB -1.273 28.909 30.300 -0.198 0.000 0.846 236 R HN 0.538 nan 8.270 nan 0.000 0.431 237 V N 0.998 120.851 119.914 -0.102 0.000 2.332 237 V HA -0.238 3.899 4.120 0.029 0.000 0.248 237 V C 2.426 178.461 176.094 -0.099 0.000 1.055 237 V CA 1.962 64.201 62.300 -0.101 0.000 1.038 237 V CB -0.497 31.268 31.823 -0.096 0.000 0.651 237 V HN 0.305 nan 8.190 nan 0.000 0.450 238 S N -1.467 114.163 115.700 -0.117 0.000 2.356 238 S HA -0.212 4.276 4.470 0.029 0.000 0.223 238 S C 1.924 176.415 174.600 -0.181 0.000 1.032 238 S CA 1.302 59.403 58.200 -0.165 0.000 1.005 238 S CB -0.446 62.625 63.200 -0.214 0.000 0.867 238 S HN 0.643 nan 8.310 nan 0.000 0.449 239 H N 1.372 120.374 119.070 -0.112 0.000 2.352 239 H HA -0.001 4.572 4.556 0.029 0.000 0.299 239 H C 2.004 177.213 175.328 -0.197 0.000 1.097 239 H CA 1.560 57.529 56.048 -0.132 0.000 1.311 239 H CB -0.502 29.199 29.762 -0.102 0.000 1.377 239 H HN 0.374 nan 8.280 nan 0.000 0.504 240 N N 0.248 118.918 118.700 -0.050 0.000 2.142 240 N HA -0.066 4.692 4.740 0.029 0.000 0.186 240 N C 2.149 177.567 175.510 -0.154 0.000 1.023 240 N CA 0.497 53.477 53.050 -0.117 0.000 0.852 240 N CB -0.167 38.261 38.487 -0.098 0.000 0.998 240 N HN 0.183 nan 8.380 nan 0.000 0.424 241 L N 0.377 121.518 121.223 -0.136 0.000 2.046 241 L HA -0.152 4.206 4.340 0.029 0.000 0.208 241 L C 2.397 179.169 176.870 -0.163 0.000 1.077 241 L CA 1.203 55.962 54.840 -0.135 0.000 0.747 241 L CB -0.385 41.602 42.059 -0.119 0.000 0.896 241 L HN 0.236 nan 8.230 nan 0.000 0.432 242 E N 0.659 120.748 120.200 -0.184 0.000 2.077 242 E HA -0.222 4.146 4.350 0.029 0.000 0.193 242 E C 2.123 178.497 176.600 -0.378 0.000 0.989 242 E CA 1.446 57.724 56.400 -0.203 0.000 0.800 242 E CB -0.071 29.534 29.700 -0.157 0.000 0.746 242 E HN 0.362 nan 8.360 nan 0.000 0.452 243 A N 0.932 123.393 122.820 -0.599 0.000 1.892 243 A HA -0.188 4.149 4.320 0.029 0.000 0.218 243 A C 2.316 179.653 177.584 -0.412 0.000 1.188 243 A CA 1.718 53.156 52.037 -0.997 0.000 0.631 243 A CB -0.961 17.572 19.000 -0.778 0.000 0.822 243 A HN 0.382 nan 8.150 nan 0.000 0.447 244 L N -0.951 120.136 121.223 -0.226 0.000 2.127 244 L HA -0.229 4.129 4.340 0.029 0.000 0.211 244 L C 2.406 179.234 176.870 -0.069 0.000 1.089 244 L CA 1.745 56.520 54.840 -0.107 0.000 0.757 244 L CB -0.527 41.478 42.059 -0.091 0.000 0.899 244 L HN 0.501 nan 8.230 nan 0.000 0.434 245 E N -1.170 118.977 120.200 -0.089 0.000 2.318 245 E HA -0.093 4.274 4.350 0.029 0.000 0.193 245 E C 1.710 178.319 176.600 0.016 0.000 0.998 245 E CA 0.441 56.819 56.400 -0.035 0.000 0.859 245 E CB 0.333 30.008 29.700 -0.043 0.000 0.812 245 E HN 0.423 nan 8.360 nan 0.000 0.492 246 Q N -1.198 118.624 119.800 0.036 0.000 2.215 246 Q HA 0.159 4.516 4.340 0.029 0.000 0.257 246 Q C 0.130 176.356 176.000 0.376 0.000 0.792 246 Q CA 0.192 56.102 55.803 0.177 0.000 0.958 246 Q CB 0.643 29.506 28.738 0.209 0.000 1.158 246 Q HN 0.079 nan 8.270 nan 0.000 0.490 247 F N 0.000 119.960 119.950 0.017 0.000 2.286 247 F HA 0.000 4.544 4.527 0.029 0.000 0.279 247 F CA 0.000 58.010 58.000 0.016 0.000 1.383 247 F CB 0.000 39.010 39.000 0.016 0.000 1.145 247 F HN 0.000 nan 8.300 nan 0.000 0.574