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 1x1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERKALVTGG SRGIGRAIAE ALVARGYRVA IASRNPEEAA QSLGAVPLPT DATA SEQUENCE DLEKDDPKGL VKRALEALGG LHVLVHAAAV NVRKPALELS YEEWRRVLYL DATA SEQUENCE HLDVAFLLAQ AAAPHMAEAG WGRVLFIGSV TTFTAGGPVP IPAYTTAKTA DATA SEQUENCE LLGLTRALAK EWARLGIRVN LLCPGYVETE FTLPLRQNPE LYEPITARIP DATA SEQUENCE MGRWARPEEI ARVAAVLCGD EAEYLTGQAV AVDGGFLAY 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 E N 0.838 120.999 120.200 -0.064 0.000 2.033 2 E HA 0.246 4.599 4.350 0.005 0.000 0.194 2 E C -0.214 176.249 176.600 -0.229 0.000 0.960 2 E CA 0.800 57.112 56.400 -0.147 0.000 0.842 2 E CB 0.351 29.931 29.700 -0.200 0.000 0.816 2 E HN 0.549 nan 8.360 nan 0.000 0.468 3 R N 1.308 121.543 120.500 -0.441 0.000 2.491 3 R HA 0.123 4.466 4.340 0.005 0.000 0.283 3 R C -0.438 175.748 176.300 -0.189 0.000 1.072 3 R CA 0.064 55.807 56.100 -0.595 0.000 1.048 3 R CB 0.610 30.172 30.300 -1.229 0.000 0.983 3 R HN -0.118 nan 8.270 nan 0.000 0.450 4 K N 1.599 122.138 120.400 0.231 0.000 2.213 4 K HA 0.491 4.814 4.320 0.005 0.000 0.270 4 K C -0.906 175.758 176.600 0.107 0.000 1.002 4 K CA -0.254 56.103 56.287 0.117 0.000 0.868 4 K CB 2.189 34.716 32.500 0.045 0.000 1.093 4 K HN 0.622 nan 8.250 nan 0.000 0.454 5 A N 2.557 125.446 122.820 0.114 0.000 2.386 5 A HA 0.712 5.035 4.320 0.005 0.000 0.311 5 A C -1.718 175.923 177.584 0.095 0.000 1.068 5 A CA -0.745 51.376 52.037 0.140 0.000 0.743 5 A CB 0.936 20.088 19.000 0.253 0.000 1.258 5 A HN 0.566 nan 8.150 nan 0.000 0.429 6 L N 2.796 124.064 121.223 0.075 0.000 2.313 6 L HA 0.750 5.093 4.340 0.005 0.000 0.283 6 L C -1.273 175.640 176.870 0.072 0.000 1.013 6 L CA -0.307 54.566 54.840 0.056 0.000 0.816 6 L CB 1.733 43.811 42.059 0.031 0.000 1.236 6 L HN 0.388 nan 8.230 nan 0.000 0.419 7 V N 3.974 123.931 119.914 0.072 0.000 2.376 7 V HA 0.455 4.578 4.120 0.005 0.000 0.287 7 V C 0.218 176.358 176.094 0.077 0.000 1.015 7 V CA -0.360 61.986 62.300 0.078 0.000 0.834 7 V CB 1.658 33.525 31.823 0.073 0.000 1.001 7 V HN 0.897 nan 8.190 nan 0.000 0.428 8 T N 0.805 115.419 114.554 0.100 0.000 2.910 8 T HA 0.541 4.894 4.350 0.005 0.000 0.293 8 T C 1.160 175.892 174.700 0.052 0.000 1.015 8 T CA 0.398 62.559 62.100 0.102 0.000 1.094 8 T CB 1.415 70.411 68.868 0.215 0.000 0.968 8 T HN 1.869 nan 8.240 nan 0.000 0.521 9 G N 1.097 109.922 108.800 0.041 0.000 2.198 9 G HA2 -0.174 3.789 3.960 0.005 0.000 0.260 9 G HA3 -0.174 3.789 3.960 0.005 0.000 0.260 9 G C 0.846 175.787 174.900 0.070 0.000 1.025 9 G CA 0.137 45.256 45.100 0.032 0.000 0.769 9 G HN 1.473 nan 8.290 nan 0.000 0.507 10 G N -0.155 108.686 108.800 0.068 0.000 3.026 10 G HA2 0.326 4.289 3.960 0.005 0.000 0.208 10 G HA3 0.326 4.289 3.960 0.005 0.000 0.208 10 G C 1.508 176.450 174.900 0.071 0.000 1.169 10 G CA 1.440 46.581 45.100 0.069 0.000 0.788 10 G HN 1.444 nan 8.290 nan 0.000 0.533 11 S N -0.925 114.824 115.700 0.082 0.000 2.511 11 S HA 0.368 4.841 4.470 0.005 0.000 0.214 11 S C 0.904 175.549 174.600 0.074 0.000 0.997 11 S CA -0.547 57.695 58.200 0.069 0.000 0.908 11 S CB 0.655 63.892 63.200 0.061 0.000 0.803 11 S HN 0.326 nan 8.310 nan 0.000 0.504 12 R N -0.314 120.260 120.500 0.124 0.000 2.855 12 R HA 0.641 4.984 4.340 0.005 0.000 0.266 12 R C 0.986 177.406 176.300 0.200 0.000 1.034 12 R CA -0.525 55.645 56.100 0.115 0.000 0.944 12 R CB 0.504 30.865 30.300 0.101 0.000 1.219 12 R HN 0.183 nan 8.270 nan 0.000 0.474 13 G N 1.363 110.237 108.800 0.123 0.000 2.660 13 G HA2 -0.374 3.589 3.960 0.005 0.000 0.338 13 G HA3 -0.374 3.589 3.960 0.005 0.000 0.338 13 G C 0.973 175.973 174.900 0.167 0.000 1.336 13 G CA 0.879 46.092 45.100 0.188 0.000 0.990 13 G HN 0.605 nan 8.290 nan 0.000 0.537 14 I N 1.563 122.246 120.570 0.188 0.000 2.208 14 I HA -0.108 4.065 4.170 0.005 0.000 0.245 14 I C 3.145 179.318 176.117 0.092 0.000 1.097 14 I CA 1.778 63.148 61.300 0.117 0.000 1.363 14 I CB -0.873 37.185 38.000 0.097 0.000 1.051 14 I HN 0.604 nan 8.210 nan 0.000 0.413 15 G N 0.740 109.601 108.800 0.102 0.000 2.440 15 G HA2 -0.309 3.654 3.960 0.005 0.000 0.218 15 G HA3 -0.309 3.654 3.960 0.005 0.000 0.218 15 G C 1.773 176.717 174.900 0.074 0.000 1.154 15 G CA 0.956 46.102 45.100 0.076 0.000 0.767 15 G HN 0.310 nan 8.290 nan 0.000 0.552 16 R N 0.552 121.104 120.500 0.086 0.000 2.081 16 R HA 0.061 4.404 4.340 0.005 0.000 0.235 16 R C 2.845 179.174 176.300 0.050 0.000 1.131 16 R CA 1.532 57.671 56.100 0.064 0.000 0.960 16 R CB -0.424 29.913 30.300 0.062 0.000 0.856 16 R HN 0.273 nan 8.270 nan 0.000 0.436 17 A N 0.967 123.819 122.820 0.053 0.000 1.933 17 A HA -0.125 4.198 4.320 0.005 0.000 0.218 17 A C 2.149 179.751 177.584 0.030 0.000 1.175 17 A CA 1.395 53.456 52.037 0.040 0.000 0.628 17 A CB -0.475 18.553 19.000 0.046 0.000 0.814 17 A HN 0.386 nan 8.150 nan 0.000 0.444 18 I N -0.409 120.184 120.570 0.037 0.000 2.252 18 I HA -0.258 3.915 4.170 0.005 0.000 0.245 18 I C 2.981 179.112 176.117 0.023 0.000 1.102 18 I CA 0.980 62.297 61.300 0.028 0.000 1.385 18 I CB -0.378 37.646 38.000 0.039 0.000 1.064 18 I HN 0.364 nan 8.210 nan 0.000 0.414 19 A N 0.466 123.308 122.820 0.036 0.000 1.902 19 A HA -0.284 4.039 4.320 0.005 0.000 0.217 19 A C 2.298 179.894 177.584 0.020 0.000 1.181 19 A CA 2.081 54.141 52.037 0.038 0.000 0.623 19 A CB -0.675 18.353 19.000 0.046 0.000 0.818 19 A HN 0.515 nan 8.150 nan 0.000 0.443 20 E N -0.157 120.053 120.200 0.016 0.000 2.077 20 E HA -0.117 4.236 4.350 0.005 0.000 0.193 20 E C 2.090 178.680 176.600 -0.016 0.000 0.989 20 E CA 1.128 57.531 56.400 0.005 0.000 0.800 20 E CB -0.287 29.419 29.700 0.010 0.000 0.746 20 E HN 0.525 nan 8.360 nan 0.000 0.452 21 A N 0.967 123.773 122.820 -0.023 0.000 1.933 21 A HA -0.131 4.192 4.320 0.005 0.000 0.218 21 A C 2.201 179.716 177.584 -0.116 0.000 1.175 21 A CA 1.099 53.104 52.037 -0.053 0.000 0.628 21 A CB -0.584 18.391 19.000 -0.041 0.000 0.814 21 A HN 0.324 nan 8.150 nan 0.000 0.444 22 L N -0.650 120.502 121.223 -0.118 0.000 2.056 22 L HA -0.137 4.206 4.340 0.005 0.000 0.207 22 L C 2.502 179.267 176.870 -0.176 0.000 1.078 22 L CA 0.969 55.666 54.840 -0.238 0.000 0.749 22 L CB -0.617 41.399 42.059 -0.072 0.000 0.901 22 L HN 0.235 nan 8.230 nan 0.000 0.433 23 V N 0.346 120.232 119.914 -0.046 0.000 2.407 23 V HA -0.295 3.828 4.120 0.005 0.000 0.248 23 V C 2.755 178.831 176.094 -0.029 0.000 1.055 23 V CA 1.783 64.082 62.300 -0.001 0.000 1.049 23 V CB -0.834 30.998 31.823 0.014 0.000 0.662 23 V HN 0.489 nan 8.190 nan 0.000 0.455 24 A N -0.188 122.598 122.820 -0.057 0.000 2.019 24 A HA -0.192 4.131 4.320 0.005 0.000 0.219 24 A C 2.270 179.808 177.584 -0.077 0.000 1.164 24 A CA 1.434 53.439 52.037 -0.053 0.000 0.644 24 A CB -0.450 18.520 19.000 -0.050 0.000 0.805 24 A HN 0.540 nan 8.150 nan 0.000 0.449 25 R N -1.416 118.987 120.500 -0.162 0.000 2.313 25 R HA 0.188 4.531 4.340 0.005 0.000 0.199 25 R C 1.170 177.444 176.300 -0.044 0.000 0.958 25 R CA 0.514 56.499 56.100 -0.192 0.000 1.047 25 R CB -0.087 29.910 30.300 -0.506 0.000 0.955 25 R HN 0.675 nan 8.270 nan 0.000 0.481 26 G N -0.009 108.800 108.800 0.014 0.000 2.132 26 G HA2 -0.265 3.698 3.960 0.005 0.000 0.234 26 G HA3 -0.265 3.698 3.960 0.005 0.000 0.234 26 G C -0.279 174.767 174.900 0.242 0.000 0.989 26 G CA -0.354 44.809 45.100 0.105 0.000 0.676 26 G HN 0.153 nan 8.290 nan 0.000 0.522 27 Y N 0.039 120.336 120.300 -0.004 0.000 2.301 27 Y HA 0.555 5.108 4.550 0.005 0.000 0.328 27 Y C 1.161 177.069 175.900 0.014 0.000 1.242 27 Y CA -1.614 56.489 58.100 0.005 0.000 1.323 27 Y CB 0.608 39.085 38.460 0.028 0.000 1.266 27 Y HN 0.227 nan 8.280 nan 0.000 0.527 28 R N 1.927 122.523 120.500 0.160 0.000 2.196 28 R HA 0.544 4.887 4.340 0.005 0.000 0.340 28 R C -1.692 174.675 176.300 0.111 0.000 1.043 28 R CA -0.246 55.913 56.100 0.097 0.000 0.883 28 R CB 0.108 30.439 30.300 0.052 0.000 1.078 28 R HN 0.480 nan 8.270 nan 0.000 0.462 29 V N 3.216 123.191 119.914 0.102 0.000 2.630 29 V HA 0.673 4.797 4.120 0.005 0.000 0.305 29 V C -0.120 176.011 176.094 0.062 0.000 1.046 29 V CA -0.901 61.457 62.300 0.096 0.000 0.934 29 V CB 1.671 33.554 31.823 0.100 0.000 1.003 29 V HN 0.895 nan 8.190 nan 0.000 0.451 30 A N 4.968 127.822 122.820 0.056 0.000 2.331 30 A HA 0.861 5.184 4.320 0.005 0.000 0.320 30 A C -0.805 176.806 177.584 0.045 0.000 1.138 30 A CA -0.523 51.538 52.037 0.039 0.000 0.790 30 A CB 0.728 19.743 19.000 0.025 0.000 1.206 30 A HN 0.759 nan 8.150 nan 0.000 0.470 31 I N 2.117 122.711 120.570 0.041 0.000 2.354 31 I HA 0.538 4.711 4.170 0.005 0.000 0.292 31 I C 0.450 176.593 176.117 0.042 0.000 0.989 31 I CA -0.256 61.071 61.300 0.045 0.000 1.188 31 I CB 1.867 39.893 38.000 0.044 0.000 1.342 31 I HN 0.712 nan 8.210 nan 0.000 0.457 32 A N 5.251 128.100 122.820 0.048 0.000 2.331 32 A HA 0.898 5.221 4.320 0.005 0.000 0.320 32 A C -0.296 177.320 177.584 0.052 0.000 1.138 32 A CA -0.274 51.791 52.037 0.046 0.000 0.790 32 A CB 1.266 20.294 19.000 0.047 0.000 1.206 32 A HN 0.784 nan 8.150 nan 0.000 0.470 33 S N 1.713 117.442 115.700 0.048 0.000 2.663 33 S HA 0.375 4.848 4.470 0.005 0.000 0.264 33 S C 0.389 175.017 174.600 0.047 0.000 1.112 33 S CA -0.665 57.566 58.200 0.053 0.000 0.823 33 S CB 0.439 63.677 63.200 0.064 0.000 1.111 33 S HN 0.637 nan 8.310 nan 0.000 0.476 34 R N 0.731 121.260 120.500 0.049 0.000 2.092 34 R HA 0.073 4.417 4.340 0.005 0.000 0.231 34 R C -0.145 176.176 176.300 0.037 0.000 1.119 34 R CA 1.677 57.802 56.100 0.042 0.000 0.970 34 R CB -0.498 29.829 30.300 0.045 0.000 0.864 34 R HN 0.721 nan 8.270 nan 0.000 0.440 35 N N 0.242 118.966 118.700 0.040 0.000 2.750 35 N HA 0.111 4.854 4.740 0.005 0.000 0.253 35 N C -2.300 173.230 175.510 0.033 0.000 1.408 35 N CA -0.821 52.248 53.050 0.032 0.000 0.780 35 N CB 1.742 40.246 38.487 0.029 0.000 1.191 35 N HN 0.022 nan 8.380 nan 0.000 0.511 36 P HA 0.062 nan 4.420 nan 0.000 0.245 36 P C 0.678 177.994 177.300 0.026 0.000 1.203 36 P CA 0.511 63.630 63.100 0.033 0.000 0.792 36 P CB 0.714 32.434 31.700 0.034 0.000 0.997 37 E N 1.378 121.590 120.200 0.021 0.000 2.055 37 E HA -0.243 4.111 4.350 0.005 0.000 0.209 37 E C 2.099 178.708 176.600 0.015 0.000 1.036 37 E CA 1.893 58.303 56.400 0.017 0.000 0.849 37 E CB -0.794 28.914 29.700 0.014 0.000 0.767 37 E HN 0.401 nan 8.360 nan 0.000 0.461 38 E N -0.443 119.765 120.200 0.014 0.000 2.085 38 E HA -0.230 4.123 4.350 0.005 0.000 0.194 38 E C 1.943 178.551 176.600 0.013 0.000 0.994 38 E CA 1.260 57.667 56.400 0.011 0.000 0.801 38 E CB -0.202 29.503 29.700 0.008 0.000 0.743 38 E HN 0.268 nan 8.360 nan 0.000 0.453 39 A N 1.121 123.952 122.820 0.018 0.000 1.902 39 A HA -0.077 4.246 4.320 0.005 0.000 0.217 39 A C 2.435 180.032 177.584 0.022 0.000 1.181 39 A CA 1.824 53.873 52.037 0.021 0.000 0.623 39 A CB -0.888 18.129 19.000 0.029 0.000 0.818 39 A HN 0.438 nan 8.150 nan 0.000 0.443 40 A N -1.199 121.635 122.820 0.023 0.000 1.902 40 A HA -0.221 4.102 4.320 0.005 0.000 0.217 40 A C 2.207 179.802 177.584 0.018 0.000 1.181 40 A CA 1.867 53.917 52.037 0.023 0.000 0.623 40 A CB -0.491 18.523 19.000 0.022 0.000 0.818 40 A HN 0.518 nan 8.150 nan 0.000 0.443 41 Q N 0.225 120.034 119.800 0.015 0.000 2.119 41 Q HA -0.099 4.244 4.340 0.005 0.000 0.201 41 Q C 2.194 178.201 176.000 0.011 0.000 0.972 41 Q CA 1.980 57.790 55.803 0.012 0.000 0.847 41 Q CB -0.312 28.431 28.738 0.010 0.000 0.903 41 Q HN 0.580 nan 8.270 nan 0.000 0.433 42 S N 0.617 116.324 115.700 0.012 0.000 2.371 42 S HA 0.008 4.482 4.470 0.005 0.000 0.224 42 S C 1.963 176.570 174.600 0.012 0.000 1.029 42 S CA 0.768 58.974 58.200 0.010 0.000 0.978 42 S CB -0.049 63.157 63.200 0.009 0.000 0.833 42 S HN 0.360 nan 8.310 nan 0.000 0.466 43 L N 0.396 121.628 121.223 0.015 0.000 2.446 43 L HA 0.216 4.559 4.340 0.005 0.000 0.219 43 L C 1.423 178.304 176.870 0.018 0.000 1.116 43 L CA 0.430 55.280 54.840 0.017 0.000 0.844 43 L CB -0.566 41.506 42.059 0.021 0.000 0.970 43 L HN 0.502 nan 8.230 nan 0.000 0.457 44 G N 0.859 109.670 108.800 0.018 0.000 2.248 44 G HA2 -0.099 3.864 3.960 0.005 0.000 0.252 44 G HA3 -0.099 3.864 3.960 0.005 0.000 0.252 44 G C -0.013 174.902 174.900 0.024 0.000 1.085 44 G CA 0.103 45.214 45.100 0.018 0.000 0.845 44 G HN 0.513 nan 8.290 nan 0.000 0.494 45 A N -1.076 121.760 122.820 0.025 0.000 2.387 45 A HA 0.932 5.255 4.320 0.005 0.000 0.303 45 A C 0.097 177.696 177.584 0.026 0.000 1.145 45 A CA -0.414 51.641 52.037 0.031 0.000 0.801 45 A CB 1.865 20.886 19.000 0.036 0.000 1.342 45 A HN 1.237 nan 8.150 nan 0.000 0.440 46 V N 2.898 122.828 119.914 0.026 0.000 2.461 46 V HA 0.378 4.501 4.120 0.005 0.000 0.275 46 V C -2.052 174.055 176.094 0.021 0.000 1.047 46 V CA -1.096 61.216 62.300 0.019 0.000 0.955 46 V CB 1.191 33.023 31.823 0.015 0.000 0.988 46 V HN 0.780 nan 8.190 nan 0.000 0.471 47 P HA 0.404 nan 4.420 nan 0.000 0.290 47 P C -1.069 176.241 177.300 0.017 0.000 1.276 47 P CA -0.377 62.734 63.100 0.019 0.000 0.808 47 P CB 1.361 33.072 31.700 0.018 0.000 0.966 48 L N 4.694 125.929 121.223 0.020 0.000 2.470 48 L HA 0.337 4.680 4.340 0.005 0.000 0.253 48 L C -2.498 174.385 176.870 0.022 0.000 1.163 48 L CA -2.265 52.585 54.840 0.017 0.000 0.932 48 L CB 1.699 43.767 42.059 0.016 0.000 1.213 48 L HN 0.084 nan 8.230 nan 0.000 0.485 49 P HA 0.134 nan 4.420 nan 0.000 0.264 49 P C -0.582 176.732 177.300 0.024 0.000 1.193 49 P CA 0.612 63.726 63.100 0.024 0.000 0.763 49 P CB 0.872 32.584 31.700 0.020 0.000 0.810 50 T N 1.332 115.904 114.554 0.030 0.000 2.830 50 T HA 0.243 4.596 4.350 0.005 0.000 0.322 50 T C -1.561 173.162 174.700 0.039 0.000 1.501 50 T CA -0.553 61.566 62.100 0.032 0.000 1.036 50 T CB 1.324 70.212 68.868 0.032 0.000 1.379 50 T HN 0.229 nan 8.240 nan 0.000 0.493 51 D N 1.859 122.283 120.400 0.041 0.000 2.462 51 D HA 0.309 4.952 4.640 0.005 0.000 0.249 51 D C 0.908 177.247 176.300 0.064 0.000 1.117 51 D CA -0.509 53.520 54.000 0.048 0.000 0.900 51 D CB 0.545 41.369 40.800 0.041 0.000 1.039 51 D HN 0.428 nan 8.370 nan 0.000 0.516 52 L N 2.119 123.383 121.223 0.069 0.000 2.549 52 L HA -0.037 4.307 4.340 0.005 0.000 0.230 52 L C 1.769 178.734 176.870 0.158 0.000 1.162 52 L CA 0.755 55.647 54.840 0.087 0.000 0.834 52 L CB 0.063 42.164 42.059 0.071 0.000 0.947 52 L HN 0.358 nan 8.230 nan 0.000 0.452 53 E N -0.369 119.921 120.200 0.150 0.000 2.478 53 E HA -0.074 4.279 4.350 0.005 0.000 0.194 53 E C 1.312 178.006 176.600 0.157 0.000 1.045 53 E CA 0.436 56.965 56.400 0.216 0.000 0.868 53 E CB 0.384 30.151 29.700 0.112 0.000 0.885 53 E HN 0.459 nan 8.360 nan 0.000 0.505 54 K N -0.337 120.132 120.400 0.115 0.000 2.658 54 K HA 0.070 4.394 4.320 0.005 0.000 0.202 54 K C -0.298 176.336 176.600 0.058 0.000 1.563 54 K CA -0.168 56.144 56.287 0.041 0.000 1.129 54 K CB 0.953 33.458 32.500 0.008 0.000 1.507 54 K HN -0.074 nan 8.250 nan 0.000 0.581 55 D N 2.264 122.708 120.400 0.072 0.000 2.341 55 D HA -0.000 4.643 4.640 0.005 0.000 0.245 55 D C -0.449 175.894 176.300 0.072 0.000 1.106 55 D CA 0.098 54.132 54.000 0.057 0.000 0.905 55 D CB 0.988 41.814 40.800 0.043 0.000 1.202 55 D HN -0.007 nan 8.370 nan 0.000 0.426 56 D N 1.479 121.911 120.400 0.053 0.000 2.412 56 D HA 0.026 4.669 4.640 0.005 0.000 0.257 56 D C -1.608 174.712 176.300 0.034 0.000 1.217 56 D CA -1.260 52.772 54.000 0.053 0.000 0.897 56 D CB 1.043 41.864 40.800 0.036 0.000 1.132 56 D HN -0.016 nan 8.370 nan 0.000 0.493 57 P HA -0.182 nan 4.420 nan 0.000 0.216 57 P C 0.826 178.115 177.300 -0.019 0.000 1.153 57 P CA 1.580 64.672 63.100 -0.013 0.000 0.858 57 P CB 0.171 31.841 31.700 -0.050 0.000 0.789 58 K N -1.020 119.372 120.400 -0.013 0.000 2.152 58 K HA -0.065 4.259 4.320 0.005 0.000 0.206 58 K C 2.336 178.935 176.600 -0.002 0.000 1.048 58 K CA 1.541 57.820 56.287 -0.012 0.000 0.933 58 K CB -1.045 31.450 32.500 -0.008 0.000 0.721 58 K HN 0.196 nan 8.250 nan 0.000 0.447 59 G N 1.641 110.442 108.800 0.002 0.000 2.408 59 G HA2 -0.213 3.751 3.960 0.005 0.000 0.217 59 G HA3 -0.213 3.751 3.960 0.005 0.000 0.217 59 G C 1.448 176.346 174.900 -0.003 0.000 1.150 59 G CA 0.272 45.373 45.100 0.002 0.000 0.776 59 G HN 0.138 nan 8.290 nan 0.000 0.542 60 L N 0.828 122.049 121.223 -0.003 0.000 2.056 60 L HA 0.077 4.420 4.340 0.005 0.000 0.207 60 L C 2.837 179.697 176.870 -0.016 0.000 1.078 60 L CA 1.279 56.116 54.840 -0.005 0.000 0.749 60 L CB -0.448 41.611 42.059 0.002 0.000 0.901 60 L HN 0.063 nan 8.230 nan 0.000 0.433 61 V N -0.127 119.776 119.914 -0.019 0.000 2.407 61 V HA -0.291 3.833 4.120 0.005 0.000 0.248 61 V C 2.642 178.701 176.094 -0.058 0.000 1.055 61 V CA 2.041 64.325 62.300 -0.027 0.000 1.049 61 V CB -0.656 31.165 31.823 -0.004 0.000 0.662 61 V HN 0.514 nan 8.190 nan 0.000 0.455 62 K N -0.045 120.331 120.400 -0.039 0.000 2.097 62 K HA -0.155 4.168 4.320 0.005 0.000 0.205 62 K C 2.373 178.929 176.600 -0.074 0.000 1.050 62 K CA 1.282 57.532 56.287 -0.062 0.000 0.938 62 K CB -0.067 32.420 32.500 -0.022 0.000 0.718 62 K HN 0.343 nan 8.250 nan 0.000 0.442 63 R N -0.138 120.334 120.500 -0.047 0.000 2.092 63 R HA -0.058 4.285 4.340 0.005 0.000 0.231 63 R C 2.336 178.606 176.300 -0.050 0.000 1.119 63 R CA 1.170 57.246 56.100 -0.040 0.000 0.970 63 R CB -0.247 30.041 30.300 -0.020 0.000 0.864 63 R HN 0.216 nan 8.270 nan 0.000 0.440 64 A N 1.212 123.999 122.820 -0.056 0.000 1.898 64 A HA -0.153 4.170 4.320 0.005 0.000 0.216 64 A C 2.063 179.588 177.584 -0.097 0.000 1.181 64 A CA 1.004 53.007 52.037 -0.058 0.000 0.620 64 A CB -0.497 18.474 19.000 -0.047 0.000 0.819 64 A HN 0.241 nan 8.150 nan 0.000 0.442 65 L N 0.452 121.580 121.223 -0.159 0.000 1.970 65 L HA -0.212 4.131 4.340 0.005 0.000 0.212 65 L C 2.231 179.004 176.870 -0.162 0.000 1.071 65 L CA 2.694 57.391 54.840 -0.238 0.000 0.751 65 L CB -0.688 41.121 42.059 -0.416 0.000 0.889 65 L HN 0.553 nan 8.230 nan 0.000 0.432 66 E N -0.590 119.535 120.200 -0.124 0.000 2.204 66 E HA -0.124 4.229 4.350 0.005 0.000 0.194 66 E C 2.022 178.587 176.600 -0.059 0.000 0.989 66 E CA 0.856 57.206 56.400 -0.083 0.000 0.824 66 E CB -0.256 29.406 29.700 -0.064 0.000 0.756 66 E HN 0.669 nan 8.360 nan 0.000 0.477 67 A N 0.852 123.640 122.820 -0.054 0.000 1.975 67 A HA 0.014 4.337 4.320 0.005 0.000 0.215 67 A C 2.038 179.604 177.584 -0.031 0.000 1.170 67 A CA 0.619 52.635 52.037 -0.034 0.000 0.656 67 A CB -0.087 18.898 19.000 -0.025 0.000 0.821 67 A HN 0.112 nan 8.150 nan 0.000 0.449 68 L N -2.030 119.166 121.223 -0.044 0.000 2.515 68 L HA 0.292 4.636 4.340 0.005 0.000 0.223 68 L C 1.546 178.390 176.870 -0.043 0.000 1.079 68 L CA 0.587 55.407 54.840 -0.034 0.000 0.857 68 L CB 0.087 42.126 42.059 -0.033 0.000 1.050 68 L HN 0.509 nan 8.230 nan 0.000 0.476 69 G N 0.272 109.033 108.800 -0.066 0.000 2.142 69 G HA2 0.012 3.975 3.960 0.005 0.000 0.225 69 G HA3 0.012 3.975 3.960 0.005 0.000 0.225 69 G C 0.358 175.204 174.900 -0.091 0.000 1.015 69 G CA -0.049 45.012 45.100 -0.065 0.000 0.716 69 G HN 0.780 nan 8.290 nan 0.000 0.508 70 G N -1.831 106.883 108.800 -0.144 0.000 2.356 70 G HA2 0.572 4.535 3.960 0.005 0.000 0.300 70 G HA3 0.572 4.535 3.960 0.005 0.000 0.300 70 G C -1.928 172.803 174.900 -0.281 0.000 1.331 70 G CA -0.005 44.957 45.100 -0.231 0.000 0.905 70 G HN 1.621 nan 8.290 nan 0.000 0.587 71 L N -0.197 120.782 121.223 -0.408 0.000 2.596 71 L HA 0.724 5.068 4.340 0.005 0.000 0.265 71 L C -0.012 176.656 176.870 -0.335 0.000 0.962 71 L CA -0.473 54.196 54.840 -0.286 0.000 0.891 71 L CB 1.376 43.326 42.059 -0.182 0.000 1.248 71 L HN 0.786 nan 8.230 nan 0.000 0.410 72 H N 2.334 121.432 119.070 0.046 0.000 2.695 72 H HA 0.506 5.065 4.556 0.006 0.000 0.267 72 H C -0.355 175.059 175.328 0.145 0.000 0.973 72 H CA 0.245 56.383 56.048 0.150 0.000 1.223 72 H CB 1.106 30.988 29.762 0.201 0.000 1.442 72 H HN 0.247 nan 8.280 nan 0.000 0.478 73 V N 1.810 121.852 119.914 0.212 0.000 2.656 73 V HA 0.302 4.426 4.120 0.005 0.000 0.307 73 V C -1.305 174.838 176.094 0.081 0.000 1.051 73 V CA -0.894 61.498 62.300 0.155 0.000 0.893 73 V CB 2.640 34.613 31.823 0.250 0.000 0.999 73 V HN 0.065 nan 8.190 nan 0.000 0.426 74 L N 5.581 126.822 121.223 0.030 0.000 2.406 74 L HA 0.812 5.155 4.340 0.005 0.000 0.272 74 L C -1.079 175.791 176.870 0.001 0.000 0.980 74 L CA -0.133 54.715 54.840 0.013 0.000 0.831 74 L CB 1.989 44.036 42.059 -0.020 0.000 1.253 74 L HN 0.434 nan 8.230 nan 0.000 0.406 75 V N 4.453 124.398 119.914 0.053 0.000 2.409 75 V HA 0.305 4.428 4.120 0.005 0.000 0.290 75 V C -0.956 175.223 176.094 0.142 0.000 1.017 75 V CA -0.579 61.762 62.300 0.068 0.000 0.841 75 V CB 1.163 33.025 31.823 0.066 0.000 1.003 75 V HN 0.788 nan 8.190 nan 0.000 0.426 76 H N 4.537 123.649 119.070 0.069 0.000 2.821 76 H HA 0.608 5.167 4.556 0.005 0.000 0.262 76 H C 0.586 175.952 175.328 0.064 0.000 1.402 76 H CA -0.127 55.972 56.048 0.086 0.000 1.293 76 H CB 1.064 30.930 29.762 0.174 0.000 1.533 76 H HN 0.683 nan 8.280 nan 0.000 0.528 77 A N 3.905 126.661 122.820 -0.107 0.000 2.423 77 A HA 0.546 4.869 4.320 0.005 0.000 0.246 77 A C 1.141 178.583 177.584 -0.235 0.000 1.278 77 A CA 0.159 52.109 52.037 -0.145 0.000 0.903 77 A CB -0.373 18.613 19.000 -0.025 0.000 0.997 77 A HN 0.741 nan 8.150 nan 0.000 0.510 78 A N 0.145 122.738 122.820 -0.378 0.000 2.520 78 A HA 0.555 4.878 4.320 0.005 0.000 0.235 78 A C 0.552 177.885 177.584 -0.418 0.000 1.065 78 A CA 0.649 52.496 52.037 -0.316 0.000 0.764 78 A CB -0.007 18.856 19.000 -0.228 0.000 1.002 78 A HN 1.501 nan 8.150 nan 0.000 0.502 79 A N 0.772 123.353 122.820 -0.398 0.000 2.454 79 A HA 0.832 5.155 4.320 0.005 0.000 0.302 79 A C -0.655 176.751 177.584 -0.296 0.000 1.079 79 A CA -0.347 51.437 52.037 -0.420 0.000 0.731 79 A CB 1.786 20.301 19.000 -0.809 0.000 1.299 79 A HN 2.263 nan 8.150 nan 0.000 0.413 80 V N 1.304 121.165 119.914 -0.088 0.000 3.088 80 V HA 0.628 4.751 4.120 0.005 0.000 0.272 80 V C -2.206 173.990 176.094 0.170 0.000 1.611 80 V CA -0.557 61.751 62.300 0.013 0.000 0.990 80 V CB 2.385 34.198 31.823 -0.017 0.000 1.234 80 V HN 1.287 nan 8.190 nan 0.000 0.453 81 N N 2.524 121.277 118.700 0.089 0.000 2.745 81 N HA 0.620 5.363 4.740 0.005 0.000 0.256 81 N C -1.936 173.603 175.510 0.049 0.000 1.268 81 N CA -0.179 52.913 53.050 0.069 0.000 0.887 81 N CB 2.463 40.903 38.487 -0.079 0.000 1.575 81 N HN 0.474 nan 8.380 nan 0.000 0.496 82 V N 3.270 123.218 119.914 0.056 0.000 2.327 82 V HA 0.411 4.534 4.120 0.005 0.000 0.272 82 V C 0.181 176.309 176.094 0.057 0.000 1.019 82 V CA -0.592 61.744 62.300 0.060 0.000 0.814 82 V CB 0.725 32.597 31.823 0.080 0.000 1.040 82 V HN 0.490 nan 8.190 nan 0.000 0.440 83 R N 3.835 124.357 120.500 0.036 0.000 3.247 83 R HA 0.313 4.657 4.340 0.005 0.000 0.212 83 R C -0.275 176.057 176.300 0.053 0.000 1.604 83 R CA 0.005 56.126 56.100 0.035 0.000 1.279 83 R CB 0.058 30.369 30.300 0.018 0.000 1.277 83 R HN 0.534 nan 8.270 nan 0.000 0.669 84 K N 2.029 122.472 120.400 0.072 0.000 2.422 84 K HA 0.390 4.713 4.320 0.005 0.000 0.251 84 K C -2.503 174.149 176.600 0.087 0.000 0.933 84 K CA -2.110 54.222 56.287 0.074 0.000 0.798 84 K CB 2.705 35.252 32.500 0.078 0.000 1.238 84 K HN 0.089 nan 8.250 nan 0.000 0.428 85 P HA -0.035 nan 4.420 nan 0.000 0.272 85 P C 0.171 177.520 177.300 0.081 0.000 1.230 85 P CA 0.057 63.202 63.100 0.075 0.000 0.788 85 P CB 0.893 32.627 31.700 0.057 0.000 0.949 86 A N 2.587 125.455 122.820 0.080 0.000 1.927 86 A HA -0.187 4.136 4.320 0.005 0.000 0.220 86 A C 2.224 179.828 177.584 0.034 0.000 1.185 86 A CA 1.728 53.804 52.037 0.064 0.000 0.639 86 A CB -1.532 17.492 19.000 0.040 0.000 0.820 86 A HN 0.576 nan 8.150 nan 0.000 0.451 87 L N -1.362 119.878 121.223 0.027 0.000 2.478 87 L HA -0.051 4.292 4.340 0.005 0.000 0.223 87 L C 1.860 178.745 176.870 0.025 0.000 1.140 87 L CA 0.878 55.727 54.840 0.016 0.000 0.842 87 L CB -0.226 41.840 42.059 0.012 0.000 0.953 87 L HN 0.476 nan 8.230 nan 0.000 0.452 88 E N -0.728 119.496 120.200 0.040 0.000 2.511 88 E HA 0.105 4.458 4.350 0.005 0.000 0.209 88 E C -0.091 176.545 176.600 0.060 0.000 0.986 88 E CA -0.310 56.117 56.400 0.045 0.000 0.974 88 E CB 0.781 30.508 29.700 0.045 0.000 1.030 88 E HN 0.098 nan 8.360 nan 0.000 0.490 89 L N 1.896 123.164 121.223 0.076 0.000 2.305 89 L HA 0.179 4.522 4.340 0.005 0.000 0.281 89 L C 0.206 177.142 176.870 0.110 0.000 1.085 89 L CA -0.162 54.744 54.840 0.110 0.000 0.813 89 L CB 1.129 43.284 42.059 0.159 0.000 1.157 89 L HN -0.081 nan 8.230 nan 0.000 0.436 90 S N 3.406 119.182 115.700 0.125 0.000 2.652 90 S HA 0.139 4.612 4.470 0.005 0.000 0.270 90 S C 0.871 175.599 174.600 0.213 0.000 1.243 90 S CA -0.275 58.006 58.200 0.135 0.000 0.999 90 S CB 0.451 63.717 63.200 0.110 0.000 0.973 90 S HN 0.619 nan 8.310 nan 0.000 0.544 91 Y N 0.854 121.193 120.300 0.065 0.000 2.293 91 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 91 Y C 2.397 178.408 175.900 0.185 0.000 1.137 91 Y CA 1.954 60.111 58.100 0.094 0.000 1.202 91 Y CB -0.516 37.958 38.460 0.023 0.000 0.990 91 Y HN 0.985 nan 8.280 nan 0.000 0.537 92 E N 0.067 120.308 120.200 0.067 0.000 2.077 92 E HA -0.224 4.129 4.350 0.005 0.000 0.193 92 E C 1.891 178.496 176.600 0.009 0.000 0.989 92 E CA 1.652 58.035 56.400 -0.028 0.000 0.800 92 E CB -0.111 29.603 29.700 0.024 0.000 0.746 92 E HN 0.657 nan 8.360 nan 0.000 0.452 93 E N 0.181 120.433 120.200 0.086 0.000 2.106 93 E HA -0.184 4.169 4.350 0.005 0.000 0.192 93 E C 1.792 178.482 176.600 0.150 0.000 0.984 93 E CA 0.931 57.394 56.400 0.105 0.000 0.806 93 E CB -0.421 29.353 29.700 0.123 0.000 0.750 93 E HN 0.527 nan 8.360 nan 0.000 0.458 94 W N 2.061 123.350 121.300 -0.018 0.000 2.335 94 W HA -0.184 4.477 4.660 0.001 0.000 0.311 94 W C 1.625 178.109 176.519 -0.059 0.000 1.213 94 W CA 1.098 58.439 57.345 -0.007 0.000 1.274 94 W CB -0.105 29.386 29.460 0.051 0.000 1.148 94 W HN -0.048 nan 8.180 nan 0.000 0.498 95 R N 0.562 121.061 120.500 -0.003 0.000 2.148 95 R HA -0.119 4.224 4.340 0.005 0.000 0.227 95 R C 2.322 178.575 176.300 -0.078 0.000 1.103 95 R CA 1.123 57.134 56.100 -0.148 0.000 0.983 95 R CB -0.844 29.292 30.300 -0.273 0.000 0.874 95 R HN 0.347 nan 8.270 nan 0.000 0.451 96 R N 0.548 121.025 120.500 -0.039 0.000 2.081 96 R HA -0.087 4.256 4.340 0.005 0.000 0.235 96 R C 2.016 178.343 176.300 0.044 0.000 1.131 96 R CA 1.434 57.547 56.100 0.022 0.000 0.960 96 R CB -0.056 30.259 30.300 0.025 0.000 0.856 96 R HN -0.014 nan 8.270 nan 0.000 0.436 97 V N 1.293 121.200 119.914 -0.010 0.000 2.307 97 V HA -0.228 3.895 4.120 0.005 0.000 0.245 97 V C 2.434 178.510 176.094 -0.030 0.000 1.045 97 V CA 1.235 63.555 62.300 0.032 0.000 1.024 97 V CB -0.406 31.401 31.823 -0.028 0.000 0.651 97 V HN 0.337 nan 8.190 nan 0.000 0.449 98 L N -0.989 120.077 121.223 -0.261 0.000 2.131 98 L HA -0.182 4.161 4.340 0.005 0.000 0.210 98 L C 2.402 179.205 176.870 -0.112 0.000 1.092 98 L CA 2.182 56.849 54.840 -0.289 0.000 0.759 98 L CB -1.222 40.533 42.059 -0.507 0.000 0.903 98 L HN 0.483 nan 8.230 nan 0.000 0.435 99 Y N 0.578 120.799 120.300 -0.131 0.000 2.089 99 Y HA -0.283 4.276 4.550 0.014 0.000 0.282 99 Y C 2.539 178.413 175.900 -0.045 0.000 1.139 99 Y CA 1.665 59.721 58.100 -0.074 0.000 1.123 99 Y CB -0.366 38.056 38.460 -0.063 0.000 0.980 99 Y HN 0.061 nan 8.280 nan 0.000 0.493 100 L N -0.231 120.912 121.223 -0.134 0.000 2.017 100 L HA -0.216 4.128 4.340 0.005 0.000 0.208 100 L C 2.393 179.156 176.870 -0.178 0.000 1.073 100 L CA 2.075 56.789 54.840 -0.210 0.000 0.745 100 L CB -1.092 40.878 42.059 -0.148 0.000 0.894 100 L HN 0.336 nan 8.230 nan 0.000 0.432 101 H N -1.672 117.344 119.070 -0.091 0.000 2.372 101 H HA -0.019 4.540 4.556 0.005 0.000 0.301 101 H C 1.942 177.191 175.328 -0.131 0.000 1.065 101 H CA 1.904 57.890 56.048 -0.104 0.000 1.364 101 H CB 0.362 29.991 29.762 -0.220 0.000 1.406 101 H HN 0.327 nan 8.280 nan 0.000 0.521 102 L N 0.398 121.567 121.223 -0.090 0.000 2.435 102 L HA 0.065 4.408 4.340 0.005 0.000 0.195 102 L C 1.735 178.501 176.870 -0.174 0.000 1.072 102 L CA 0.992 55.730 54.840 -0.170 0.000 0.833 102 L CB -0.229 41.718 42.059 -0.187 0.000 1.081 102 L HN -0.109 nan 8.230 nan 0.000 0.485 103 D N -0.271 120.009 120.400 -0.200 0.000 2.104 103 D HA -0.166 4.477 4.640 0.005 0.000 0.194 103 D C 2.208 178.365 176.300 -0.237 0.000 0.994 103 D CA 1.821 55.718 54.000 -0.172 0.000 0.830 103 D CB -0.100 40.597 40.800 -0.172 0.000 0.959 103 D HN 0.250 nan 8.370 nan 0.000 0.452 104 V N 1.490 121.115 119.914 -0.482 0.000 2.515 104 V HA -0.187 3.936 4.120 0.005 0.000 0.250 104 V C 2.532 178.374 176.094 -0.420 0.000 1.058 104 V CA 1.496 63.518 62.300 -0.463 0.000 1.064 104 V CB -0.670 30.848 31.823 -0.509 0.000 0.675 104 V HN 0.159 nan 8.190 nan 0.000 0.461 105 A N -0.030 122.576 122.820 -0.357 0.000 1.877 105 A HA -0.245 4.078 4.320 0.005 0.000 0.216 105 A C 2.104 179.671 177.584 -0.028 0.000 1.186 105 A CA 2.069 53.968 52.037 -0.230 0.000 0.620 105 A CB -0.698 18.122 19.000 -0.301 0.000 0.822 105 A HN 0.526 nan 8.150 nan 0.000 0.443 106 F N 0.728 120.573 119.950 -0.175 0.000 2.075 106 F HA -0.141 4.388 4.527 0.003 0.000 0.297 106 F C 1.921 177.725 175.800 0.008 0.000 1.113 106 F CA 1.765 59.727 58.000 -0.064 0.000 1.218 106 F CB -0.500 38.442 39.000 -0.095 0.000 0.984 106 F HN 0.137 nan 8.300 nan 0.000 0.472 107 L N -0.169 120.923 121.223 -0.218 0.000 2.042 107 L HA -0.259 4.084 4.340 0.005 0.000 0.210 107 L C 2.569 179.306 176.870 -0.221 0.000 1.076 107 L CA 1.350 56.021 54.840 -0.282 0.000 0.749 107 L CB -0.848 41.153 42.059 -0.096 0.000 0.893 107 L HN 0.263 nan 8.230 nan 0.000 0.432 108 L N -0.598 120.529 121.223 -0.161 0.000 2.027 108 L HA -0.174 4.170 4.340 0.005 0.000 0.206 108 L C 2.902 179.744 176.870 -0.047 0.000 1.074 108 L CA 1.177 55.955 54.840 -0.104 0.000 0.745 108 L CB -0.722 41.260 42.059 -0.129 0.000 0.898 108 L HN 0.228 nan 8.230 nan 0.000 0.433 109 A N -0.499 122.346 122.820 0.041 0.000 1.877 109 A HA -0.292 4.031 4.320 0.005 0.000 0.216 109 A C 2.265 179.908 177.584 0.099 0.000 1.186 109 A CA 1.889 54.031 52.037 0.174 0.000 0.620 109 A CB -0.662 18.616 19.000 0.465 0.000 0.822 109 A HN 0.499 nan 8.150 nan 0.000 0.443 110 Q N -0.586 119.186 119.800 -0.047 0.000 2.135 110 Q HA -0.162 4.181 4.340 0.005 0.000 0.204 110 Q C 2.094 177.984 176.000 -0.183 0.000 0.981 110 Q CA 1.724 57.445 55.803 -0.136 0.000 0.856 110 Q CB -0.311 28.125 28.738 -0.503 0.000 0.902 110 Q HN 0.614 nan 8.270 nan 0.000 0.425 111 A N 0.089 122.812 122.820 -0.162 0.000 1.970 111 A HA 0.085 4.408 4.320 0.005 0.000 0.216 111 A C 2.113 179.637 177.584 -0.101 0.000 1.170 111 A CA 1.207 53.171 52.037 -0.120 0.000 0.645 111 A CB -0.486 18.473 19.000 -0.067 0.000 0.816 111 A HN 0.519 nan 8.150 nan 0.000 0.447 112 A N -0.157 122.602 122.820 -0.102 0.000 1.935 112 A HA 0.345 4.668 4.320 0.005 0.000 0.214 112 A C 2.449 179.897 177.584 -0.225 0.000 1.178 112 A CA 1.466 53.463 52.037 -0.068 0.000 0.640 112 A CB -0.955 18.011 19.000 -0.056 0.000 0.825 112 A HN 0.960 nan 8.150 nan 0.000 0.447 113 A N 0.808 123.350 122.820 -0.463 0.000 1.903 113 A HA -0.153 4.170 4.320 0.005 0.000 0.219 113 A C 0.201 177.441 177.584 -0.573 0.000 1.191 113 A CA 2.246 53.817 52.037 -0.777 0.000 0.638 113 A CB -1.878 16.115 19.000 -1.680 0.000 0.823 113 A HN 0.446 nan 8.150 nan 0.000 0.451 114 P HA -0.148 nan 4.420 nan 0.000 0.218 114 P C 1.015 178.066 177.300 -0.415 0.000 1.148 114 P CA 1.411 64.230 63.100 -0.468 0.000 0.822 114 P CB -0.189 31.207 31.700 -0.507 0.000 0.784 115 H N -1.939 117.014 119.070 -0.194 0.000 2.436 115 H HA 0.154 4.712 4.556 0.005 0.000 0.294 115 H C 1.938 177.171 175.328 -0.158 0.000 1.048 115 H CA 1.117 57.067 56.048 -0.163 0.000 1.353 115 H CB -0.586 29.078 29.762 -0.163 0.000 1.414 115 H HN 0.220 nan 8.280 nan 0.000 0.536 116 M N 0.131 119.686 119.600 -0.076 0.000 2.156 116 M HA -0.018 4.465 4.480 0.005 0.000 0.264 116 M C 2.705 178.979 176.300 -0.044 0.000 1.067 116 M CA 1.234 56.505 55.300 -0.048 0.000 1.131 116 M CB -0.096 32.442 32.600 -0.103 0.000 1.368 116 M HN 0.189 nan 8.290 nan 0.000 0.416 117 A N 0.111 122.847 122.820 -0.140 0.000 1.933 117 A HA -0.197 4.127 4.320 0.005 0.000 0.218 117 A C 1.968 179.521 177.584 -0.052 0.000 1.175 117 A CA 2.020 53.987 52.037 -0.115 0.000 0.628 117 A CB -0.615 18.270 19.000 -0.192 0.000 0.814 117 A HN 0.428 nan 8.150 nan 0.000 0.444 118 E N 0.295 120.461 120.200 -0.056 0.000 2.110 118 E HA -0.052 4.301 4.350 0.005 0.000 0.193 118 E C 1.838 178.451 176.600 0.021 0.000 0.988 118 E CA 1.499 57.887 56.400 -0.020 0.000 0.804 118 E CB -0.388 29.304 29.700 -0.013 0.000 0.745 118 E HN 0.483 nan 8.360 nan 0.000 0.458 119 A N -0.792 122.058 122.820 0.050 0.000 2.123 119 A HA 0.312 4.635 4.320 0.005 0.000 0.214 119 A C 1.895 179.575 177.584 0.160 0.000 1.152 119 A CA 1.031 53.144 52.037 0.127 0.000 0.728 119 A CB -0.548 18.582 19.000 0.217 0.000 0.814 119 A HN 0.506 nan 8.150 nan 0.000 0.464 120 G N -3.434 105.443 108.800 0.129 0.000 2.148 120 G HA2 -0.282 3.681 3.960 0.005 0.000 0.254 120 G HA3 -0.282 3.681 3.960 0.005 0.000 0.254 120 G C -0.218 174.828 174.900 0.243 0.000 0.981 120 G CA 0.455 45.636 45.100 0.134 0.000 0.670 120 G HN 1.138 nan 8.290 nan 0.000 0.528 121 W N -0.669 120.653 121.300 0.037 0.000 3.800 121 W HA 0.523 5.186 4.660 0.005 0.000 0.299 121 W C -0.094 176.463 176.519 0.064 0.000 1.231 121 W CA 0.130 57.498 57.345 0.038 0.000 1.232 121 W CB 1.106 30.572 29.460 0.011 0.000 1.291 121 W HN 0.796 nan 8.180 nan 0.000 0.514 122 G N 3.981 112.561 108.800 -0.367 0.000 2.698 122 G HA2 0.745 4.709 3.960 0.005 0.000 0.293 122 G HA3 0.745 4.709 3.960 0.005 0.000 0.293 122 G C -2.014 172.534 174.900 -0.588 0.000 1.437 122 G CA -1.083 43.841 45.100 -0.295 0.000 0.852 122 G HN 0.242 nan 8.290 nan 0.000 0.499 123 R N 0.326 120.624 120.500 -0.337 0.000 2.514 123 R HA 0.536 4.879 4.340 0.005 0.000 0.296 123 R C -1.349 174.867 176.300 -0.140 0.000 1.012 123 R CA -0.635 55.304 56.100 -0.267 0.000 0.897 123 R CB 1.878 32.059 30.300 -0.198 0.000 1.184 123 R HN 0.365 nan 8.270 nan 0.000 0.440 124 V N 4.488 124.299 119.914 -0.172 0.000 2.417 124 V HA 0.435 4.558 4.120 0.005 0.000 0.291 124 V C -0.606 175.277 176.094 -0.352 0.000 1.024 124 V CA -0.867 61.274 62.300 -0.266 0.000 0.861 124 V CB 1.907 33.542 31.823 -0.313 0.000 0.985 124 V HN 0.474 nan 8.190 nan 0.000 0.436 125 L N 6.375 127.403 121.223 -0.325 0.000 2.342 125 L HA 0.678 5.021 4.340 0.005 0.000 0.276 125 L C -0.986 175.776 176.870 -0.180 0.000 0.997 125 L CA 0.086 54.797 54.840 -0.215 0.000 0.838 125 L CB 0.930 42.953 42.059 -0.060 0.000 1.224 125 L HN 0.390 nan 8.230 nan 0.000 0.416 126 F N 4.932 124.907 119.950 0.040 0.000 2.378 126 F HA 0.517 5.047 4.527 0.006 0.000 0.325 126 F C 0.349 176.153 175.800 0.006 0.000 1.097 126 F CA -0.784 57.240 58.000 0.039 0.000 1.079 126 F CB 1.027 40.040 39.000 0.022 0.000 1.240 126 F HN 0.153 nan 8.300 nan 0.000 0.519 127 I N 2.004 122.694 120.570 0.199 0.000 2.330 127 I HA 0.342 4.515 4.170 0.005 0.000 0.289 127 I C 0.634 176.752 176.117 0.001 0.000 1.001 127 I CA -0.236 61.105 61.300 0.068 0.000 1.193 127 I CB 0.379 38.391 38.000 0.021 0.000 1.345 127 I HN 0.651 nan 8.210 nan 0.000 0.461 128 G N 4.249 113.037 108.800 -0.020 0.000 2.882 128 G HA2 0.618 4.581 3.960 0.005 0.000 0.164 128 G HA3 0.618 4.581 3.960 0.005 0.000 0.164 128 G C -0.367 174.464 174.900 -0.115 0.000 1.429 128 G CA -0.121 44.917 45.100 -0.104 0.000 1.059 128 G HN 0.601 nan 8.290 nan 0.000 0.581 129 S N -3.239 112.394 115.700 -0.111 0.000 2.643 129 S HA 0.193 4.666 4.470 0.005 0.000 0.266 129 S C 0.877 175.454 174.600 -0.039 0.000 1.130 129 S CA 0.402 58.549 58.200 -0.089 0.000 0.817 129 S CB 0.785 63.946 63.200 -0.065 0.000 1.107 129 S HN 1.459 nan 8.310 nan 0.000 0.471 130 V N 0.695 120.555 119.914 -0.091 0.000 2.809 130 V HA 0.105 4.228 4.120 0.005 0.000 0.256 130 V C 2.017 178.182 176.094 0.118 0.000 1.080 130 V CA 2.231 64.563 62.300 0.055 0.000 1.102 130 V CB -1.826 29.937 31.823 -0.099 0.000 0.705 130 V HN 1.110 nan 8.190 nan 0.000 0.475 131 T N -3.696 110.867 114.554 0.016 0.000 3.215 131 T HA -0.020 4.333 4.350 0.005 0.000 0.254 131 T C 1.423 176.055 174.700 -0.112 0.000 1.149 131 T CA 1.131 63.239 62.100 0.014 0.000 1.042 131 T CB -0.636 68.267 68.868 0.058 0.000 0.966 131 T HN 0.493 nan 8.240 nan 0.000 0.534 132 T N 0.951 115.374 114.554 -0.218 0.000 3.043 132 T HA 0.226 4.579 4.350 0.005 0.000 0.263 132 T C 0.491 174.769 174.700 -0.703 0.000 1.094 132 T CA 0.620 62.406 62.100 -0.524 0.000 1.127 132 T CB -0.236 68.187 68.868 -0.741 0.000 0.905 132 T HN 0.552 nan 8.240 nan 0.000 0.490 133 F N 0.821 120.771 119.950 -0.001 0.000 2.784 133 F HA 0.295 4.826 4.527 0.006 0.000 0.323 133 F C 1.326 177.151 175.800 0.043 0.000 1.085 133 F CA -0.446 57.566 58.000 0.020 0.000 1.196 133 F CB 0.371 39.388 39.000 0.029 0.000 1.053 133 F HN 0.056 nan 8.300 nan 0.000 0.578 134 T N -3.149 111.524 114.554 0.199 0.000 2.669 134 T HA 0.733 5.086 4.350 0.005 0.000 0.283 134 T C 0.361 175.134 174.700 0.122 0.000 1.019 134 T CA -0.182 62.021 62.100 0.171 0.000 1.039 134 T CB 1.544 70.554 68.868 0.237 0.000 1.374 134 T HN -0.142 nan 8.240 nan 0.000 0.523 135 A N -1.125 121.772 122.820 0.128 0.000 2.500 135 A HA 0.685 5.008 4.320 0.005 0.000 0.267 135 A C 1.674 179.336 177.584 0.129 0.000 1.290 135 A CA 0.490 52.593 52.037 0.110 0.000 0.928 135 A CB -1.175 17.882 19.000 0.094 0.000 1.066 135 A HN 2.275 nan 8.150 nan 0.000 0.516 136 G N -1.804 107.095 108.800 0.164 0.000 2.176 136 G HA2 0.068 4.031 3.960 0.005 0.000 0.253 136 G HA3 0.068 4.031 3.960 0.005 0.000 0.253 136 G C 1.687 176.694 174.900 0.179 0.000 0.979 136 G CA 0.711 45.915 45.100 0.174 0.000 0.641 136 G HN 2.181 nan 8.290 nan 0.000 0.530 137 G N 0.812 109.716 108.800 0.173 0.000 2.596 137 G HA2 -0.215 3.748 3.960 0.005 0.000 0.304 137 G HA3 -0.215 3.748 3.960 0.005 0.000 0.304 137 G C -0.182 174.782 174.900 0.107 0.000 1.189 137 G CA 1.505 46.695 45.100 0.149 0.000 0.986 137 G HN 1.238 nan 8.290 nan 0.000 0.548 138 P HA 0.174 nan 4.420 nan 0.000 0.234 138 P C 0.512 177.854 177.300 0.070 0.000 1.167 138 P CA 1.047 64.190 63.100 0.071 0.000 0.763 138 P CB -0.063 31.672 31.700 0.058 0.000 0.835 139 V N 3.842 123.805 119.914 0.081 0.000 2.439 139 V HA 0.244 4.368 4.120 0.005 0.000 0.282 139 V C -2.007 174.131 176.094 0.074 0.000 1.039 139 V CA -1.765 60.580 62.300 0.075 0.000 0.913 139 V CB 1.267 33.140 31.823 0.083 0.000 0.983 139 V HN 0.053 nan 8.190 nan 0.000 0.460 140 P HA 0.366 nan 4.420 nan 0.000 0.262 140 P C -0.420 176.923 177.300 0.072 0.000 1.620 140 P CA 0.052 63.194 63.100 0.070 0.000 1.089 140 P CB 0.112 31.850 31.700 0.063 0.000 1.601 141 I N 1.712 122.333 120.570 0.085 0.000 2.948 141 I HA 0.341 4.514 4.170 0.005 0.000 0.308 141 I C -1.916 174.282 176.117 0.134 0.000 1.478 141 I CA -2.658 58.699 61.300 0.095 0.000 0.843 141 I CB 1.774 39.808 38.000 0.056 0.000 2.100 141 I HN -0.042 nan 8.210 nan 0.000 0.625 142 P HA -0.159 nan 4.420 nan 0.000 0.217 142 P C 1.576 179.003 177.300 0.213 0.000 1.150 142 P CA 1.948 65.161 63.100 0.189 0.000 0.832 142 P CB 0.536 32.366 31.700 0.216 0.000 0.787 143 A N -0.684 122.252 122.820 0.194 0.000 1.873 143 A HA -0.198 4.125 4.320 0.005 0.000 0.215 143 A C 2.404 179.879 177.584 -0.182 0.000 1.186 143 A CA 1.305 53.296 52.037 -0.076 0.000 0.616 143 A CB -1.912 17.063 19.000 -0.042 0.000 0.823 143 A HN 0.125 nan 8.150 nan 0.000 0.442 144 Y N 1.133 121.318 120.300 -0.190 0.000 2.181 144 Y HA -0.177 4.375 4.550 0.004 0.000 0.288 144 Y C 2.723 178.472 175.900 -0.251 0.000 1.146 144 Y CA 2.297 60.227 58.100 -0.283 0.000 1.164 144 Y CB -0.626 37.704 38.460 -0.217 0.000 0.982 144 Y HN 0.310 nan 8.280 nan 0.000 0.515 145 T N -0.602 113.945 114.554 -0.011 0.000 2.684 145 T HA -0.199 4.155 4.350 0.005 0.000 0.267 145 T C 1.755 176.362 174.700 -0.154 0.000 1.036 145 T CA 2.181 64.243 62.100 -0.064 0.000 1.148 145 T CB -0.599 68.293 68.868 0.040 0.000 0.863 145 T HN 0.414 nan 8.240 nan 0.000 0.436 146 T N 1.874 116.358 114.554 -0.117 0.000 2.746 146 T HA -0.019 4.334 4.350 0.005 0.000 0.267 146 T C 2.371 176.926 174.700 -0.241 0.000 1.039 146 T CA 1.168 63.197 62.100 -0.119 0.000 1.142 146 T CB -0.536 68.319 68.868 -0.022 0.000 0.866 146 T HN 0.429 nan 8.240 nan 0.000 0.444 147 A N 1.891 124.494 122.820 -0.362 0.000 1.877 147 A HA -0.106 4.217 4.320 0.005 0.000 0.216 147 A C 2.268 179.604 177.584 -0.412 0.000 1.186 147 A CA 1.238 53.037 52.037 -0.396 0.000 0.620 147 A CB -0.297 18.425 19.000 -0.463 0.000 0.822 147 A HN 0.195 nan 8.150 nan 0.000 0.443 148 K N -0.246 119.831 120.400 -0.537 0.000 2.283 148 K HA -0.041 4.282 4.320 0.005 0.000 0.202 148 K C 1.878 178.258 176.600 -0.366 0.000 1.048 148 K CA 1.597 57.588 56.287 -0.493 0.000 0.948 148 K CB -0.867 31.262 32.500 -0.619 0.000 0.742 148 K HN 0.538 nan 8.250 nan 0.000 0.458 149 T N 0.882 115.244 114.554 -0.319 0.000 2.937 149 T HA 0.025 4.378 4.350 0.005 0.000 0.260 149 T C 1.946 176.503 174.700 -0.239 0.000 1.051 149 T CA 1.020 62.949 62.100 -0.286 0.000 1.141 149 T CB -0.066 68.675 68.868 -0.211 0.000 0.879 149 T HN 0.251 nan 8.240 nan 0.000 0.459 150 A N 1.539 124.227 122.820 -0.221 0.000 1.978 150 A HA 0.020 4.343 4.320 0.005 0.000 0.220 150 A C 2.203 179.654 177.584 -0.222 0.000 1.170 150 A CA 1.091 53.011 52.037 -0.195 0.000 0.636 150 A CB -0.906 17.980 19.000 -0.189 0.000 0.810 150 A HN 0.481 nan 8.150 nan 0.000 0.448 151 L N -1.028 120.038 121.223 -0.262 0.000 2.265 151 L HA -0.160 4.183 4.340 0.005 0.000 0.215 151 L C 2.429 179.183 176.870 -0.193 0.000 1.117 151 L CA 0.666 55.332 54.840 -0.290 0.000 0.782 151 L CB -0.427 41.463 42.059 -0.283 0.000 0.914 151 L HN 0.445 nan 8.230 nan 0.000 0.441 152 L N -0.025 121.091 121.223 -0.178 0.000 2.109 152 L HA -0.008 4.335 4.340 0.005 0.000 0.207 152 L C 2.301 179.115 176.870 -0.094 0.000 1.086 152 L CA 1.937 56.702 54.840 -0.124 0.000 0.760 152 L CB -0.992 40.960 42.059 -0.179 0.000 0.910 152 L HN 0.087 nan 8.230 nan 0.000 0.437 153 G N -0.612 108.116 108.800 -0.119 0.000 2.394 153 G HA2 -0.238 3.726 3.960 0.005 0.000 0.215 153 G HA3 -0.238 3.726 3.960 0.005 0.000 0.215 153 G C 1.544 176.380 174.900 -0.107 0.000 1.165 153 G CA 0.801 45.840 45.100 -0.103 0.000 0.784 153 G HN 0.384 nan 8.290 nan 0.000 0.535 154 L N 1.108 122.247 121.223 -0.140 0.000 2.046 154 L HA -0.005 4.338 4.340 0.005 0.000 0.208 154 L C 2.893 179.737 176.870 -0.043 0.000 1.077 154 L CA 2.489 57.246 54.840 -0.138 0.000 0.747 154 L CB -1.030 40.872 42.059 -0.262 0.000 0.896 154 L HN 0.178 nan 8.230 nan 0.000 0.432 155 T N -0.329 114.239 114.554 0.024 0.000 2.652 155 T HA -0.232 4.121 4.350 0.005 0.000 0.267 155 T C 2.005 176.712 174.700 0.011 0.000 1.039 155 T CA 1.973 64.156 62.100 0.138 0.000 1.153 155 T CB -0.202 68.753 68.868 0.146 0.000 0.863 155 T HN 0.357 nan 8.240 nan 0.000 0.428 156 R N 0.807 121.290 120.500 -0.028 0.000 2.073 156 R HA 0.041 4.384 4.340 0.005 0.000 0.234 156 R C 2.838 179.082 176.300 -0.093 0.000 1.134 156 R CA 1.294 57.362 56.100 -0.053 0.000 0.952 156 R CB -0.510 29.762 30.300 -0.048 0.000 0.850 156 R HN 0.366 nan 8.270 nan 0.000 0.433 157 A N 1.208 123.961 122.820 -0.112 0.000 1.877 157 A HA -0.130 4.193 4.320 0.005 0.000 0.216 157 A C 2.173 179.598 177.584 -0.266 0.000 1.186 157 A CA 1.241 53.184 52.037 -0.155 0.000 0.620 157 A CB -0.573 18.341 19.000 -0.143 0.000 0.822 157 A HN 0.175 nan 8.150 nan 0.000 0.443 158 L N -0.970 120.051 121.223 -0.338 0.000 2.109 158 L HA -0.131 4.212 4.340 0.005 0.000 0.207 158 L C 3.090 179.655 176.870 -0.510 0.000 1.086 158 L CA 0.897 55.307 54.840 -0.717 0.000 0.760 158 L CB -0.709 40.904 42.059 -0.742 0.000 0.910 158 L HN 0.441 nan 8.230 nan 0.000 0.437 159 A N 0.442 123.126 122.820 -0.227 0.000 1.883 159 A HA -0.267 4.056 4.320 0.005 0.000 0.217 159 A C 2.439 179.957 177.584 -0.110 0.000 1.186 159 A CA 2.060 54.027 52.037 -0.117 0.000 0.624 159 A CB -0.478 18.474 19.000 -0.081 0.000 0.822 159 A HN 0.318 nan 8.150 nan 0.000 0.444 160 K N -0.375 119.946 120.400 -0.131 0.000 2.026 160 K HA -0.194 4.129 4.320 0.005 0.000 0.208 160 K C 1.959 178.510 176.600 -0.083 0.000 1.048 160 K CA 1.806 58.035 56.287 -0.096 0.000 0.929 160 K CB -0.195 32.250 32.500 -0.092 0.000 0.713 160 K HN 0.626 nan 8.250 nan 0.000 0.439 161 E N -1.029 119.073 120.200 -0.163 0.000 2.106 161 E HA -0.151 4.203 4.350 0.005 0.000 0.192 161 E C 1.275 177.952 176.600 0.128 0.000 0.984 161 E CA 0.885 57.224 56.400 -0.101 0.000 0.806 161 E CB 0.079 29.620 29.700 -0.265 0.000 0.750 161 E HN 0.468 nan 8.360 nan 0.000 0.458 162 W N -0.429 120.855 121.300 -0.027 0.000 3.220 162 W HA 0.418 5.080 4.660 0.004 0.000 0.328 162 W C 1.787 178.271 176.519 -0.058 0.000 1.205 162 W CA -0.298 57.022 57.345 -0.042 0.000 1.773 162 W CB -0.616 28.814 29.460 -0.050 0.000 1.086 162 W HN 0.054 nan 8.180 nan 0.000 0.622 163 A N 1.204 124.098 122.820 0.124 0.000 1.892 163 A HA -0.215 4.108 4.320 0.005 0.000 0.218 163 A C 2.131 179.735 177.584 0.034 0.000 1.188 163 A CA 1.430 53.488 52.037 0.036 0.000 0.631 163 A CB -0.422 18.568 19.000 -0.017 0.000 0.822 163 A HN 0.007 nan 8.150 nan 0.000 0.447 164 R N -0.389 120.141 120.500 0.050 0.000 2.280 164 R HA 0.073 4.416 4.340 0.005 0.000 0.207 164 R C 1.468 177.791 176.300 0.038 0.000 1.043 164 R CA 0.603 56.728 56.100 0.041 0.000 1.006 164 R CB -0.676 29.649 30.300 0.043 0.000 0.885 164 R HN 0.620 nan 8.270 nan 0.000 0.467 165 L N -0.761 120.488 121.223 0.043 0.000 2.591 165 L HA 0.185 4.528 4.340 0.005 0.000 0.228 165 L C 1.106 177.975 176.870 -0.002 0.000 1.133 165 L CA 0.544 55.389 54.840 0.009 0.000 0.880 165 L CB 0.011 42.051 42.059 -0.032 0.000 1.033 165 L HN 0.308 nan 8.230 nan 0.000 0.450 166 G N 0.802 109.601 108.800 -0.002 0.000 2.141 166 G HA2 -0.236 3.727 3.960 0.005 0.000 0.231 166 G HA3 -0.236 3.727 3.960 0.005 0.000 0.231 166 G C 0.137 174.950 174.900 -0.145 0.000 0.984 166 G CA -0.366 44.713 45.100 -0.034 0.000 0.660 166 G HN 0.254 nan 8.290 nan 0.000 0.525 167 I N 1.306 121.820 120.570 -0.093 0.000 2.359 167 I HA 0.535 4.708 4.170 0.005 0.000 0.294 167 I C 0.248 176.308 176.117 -0.095 0.000 0.987 167 I CA -0.949 60.280 61.300 -0.118 0.000 1.225 167 I CB 1.200 39.205 38.000 0.008 0.000 1.366 167 I HN -0.102 nan 8.210 nan 0.000 0.466 168 R N 5.461 125.850 120.500 -0.184 0.000 2.514 168 R HA 0.688 5.031 4.340 0.005 0.000 0.301 168 R C -1.126 175.107 176.300 -0.112 0.000 0.962 168 R CA -0.920 55.094 56.100 -0.143 0.000 0.882 168 R CB 2.094 32.282 30.300 -0.187 0.000 1.143 168 R HN 0.326 nan 8.270 nan 0.000 0.452 169 V N 3.794 123.662 119.914 -0.077 0.000 2.483 169 V HA 0.478 4.601 4.120 0.005 0.000 0.297 169 V C -0.341 175.715 176.094 -0.063 0.000 1.027 169 V CA -0.857 61.389 62.300 -0.090 0.000 0.855 169 V CB 1.878 33.672 31.823 -0.047 0.000 0.995 169 V HN 0.691 nan 8.190 nan 0.000 0.424 170 N N 2.896 121.551 118.700 -0.074 0.000 2.647 170 N HA 0.625 5.368 4.740 0.005 0.000 0.266 170 N C -1.677 173.858 175.510 0.041 0.000 1.373 170 N CA -0.626 52.420 53.050 -0.006 0.000 0.807 170 N CB 2.973 41.454 38.487 -0.010 0.000 1.513 170 N HN 0.526 nan 8.380 nan 0.000 0.505 171 L N 1.681 122.954 121.223 0.083 0.000 2.316 171 L HA 0.461 4.804 4.340 0.005 0.000 0.280 171 L C -1.325 175.594 176.870 0.082 0.000 1.006 171 L CA -0.693 54.215 54.840 0.114 0.000 0.836 171 L CB 0.954 43.075 42.059 0.104 0.000 1.221 171 L HN 0.433 nan 8.230 nan 0.000 0.418 172 L N 6.051 127.317 121.223 0.070 0.000 2.278 172 L HA 0.403 4.746 4.340 0.005 0.000 0.287 172 L C -0.755 176.145 176.870 0.050 0.000 1.072 172 L CA 0.273 55.146 54.840 0.055 0.000 0.819 172 L CB 0.546 42.631 42.059 0.042 0.000 1.176 172 L HN 0.758 nan 8.230 nan 0.000 0.435 173 C N 7.570 126.908 119.300 0.063 0.000 2.184 173 C HA 0.442 4.905 4.460 0.005 0.000 0.328 173 C C -2.149 172.850 174.990 0.015 0.000 1.081 173 C CA -1.291 57.760 59.018 0.055 0.000 1.533 173 C CB -0.014 27.825 27.740 0.165 0.000 1.905 173 C HN 0.683 nan 8.230 nan 0.000 0.439 174 P HA 0.278 nan 4.420 nan 0.000 0.275 174 P C 0.547 177.745 177.300 -0.170 0.000 1.228 174 P CA 0.487 63.549 63.100 -0.064 0.000 0.786 174 P CB 0.805 32.479 31.700 -0.043 0.000 0.927 175 G N 0.822 109.492 108.800 -0.216 0.000 3.086 175 G HA2 0.142 4.105 3.960 0.005 0.000 0.159 175 G HA3 0.142 4.105 3.960 0.005 0.000 0.159 175 G C -0.931 173.553 174.900 -0.692 0.000 1.654 175 G CA -0.145 44.690 45.100 -0.442 0.000 1.078 175 G HN 0.389 nan 8.290 nan 0.000 0.558 176 Y N 0.144 120.077 120.300 -0.612 0.000 2.477 176 Y HA 0.460 5.013 4.550 0.005 0.000 0.349 176 Y C 0.224 175.830 175.900 -0.491 0.000 0.977 176 Y CA -0.350 57.159 58.100 -0.985 0.000 1.214 176 Y CB 1.191 38.365 38.460 -2.143 0.000 1.124 176 Y HN 0.026 nan 8.280 nan 0.000 0.521 177 V N 3.291 123.231 119.914 0.044 0.000 2.581 177 V HA 0.268 4.391 4.120 0.005 0.000 0.303 177 V C -0.137 176.258 176.094 0.501 0.000 1.041 177 V CA -1.467 60.995 62.300 0.271 0.000 0.907 177 V CB 1.786 33.694 31.823 0.141 0.000 0.994 177 V HN 0.604 nan 8.190 nan 0.000 0.442 178 E N 3.231 123.674 120.200 0.405 0.000 2.104 178 E HA 0.421 4.774 4.350 0.005 0.000 0.278 178 E C 0.015 176.714 176.600 0.165 0.000 1.127 178 E CA -0.062 56.498 56.400 0.268 0.000 0.897 178 E CB 0.696 30.491 29.700 0.158 0.000 1.043 178 E HN 0.894 nan 8.360 nan 0.000 0.410 179 T N -0.940 113.703 114.554 0.148 0.000 2.816 179 T HA 0.130 4.483 4.350 0.005 0.000 0.299 179 T C 0.999 175.678 174.700 -0.035 0.000 1.230 179 T CA -0.888 61.252 62.100 0.066 0.000 1.007 179 T CB 1.394 70.368 68.868 0.178 0.000 1.289 179 T HN 0.464 nan 8.240 nan 0.000 0.508 180 E N 0.354 120.412 120.200 -0.235 0.000 2.110 180 E HA -0.130 4.223 4.350 0.005 0.000 0.193 180 E C 1.119 177.588 176.600 -0.218 0.000 0.988 180 E CA 1.220 57.444 56.400 -0.293 0.000 0.804 180 E CB -0.634 28.792 29.700 -0.457 0.000 0.745 180 E HN 0.578 nan 8.360 nan 0.000 0.458 181 F N 2.337 122.311 119.950 0.039 0.000 2.161 181 F HA -0.118 4.412 4.527 0.005 0.000 0.300 181 F C 2.724 178.554 175.800 0.049 0.000 1.089 181 F CA 1.705 59.727 58.000 0.036 0.000 1.282 181 F CB -0.962 38.060 39.000 0.037 0.000 1.010 181 F HN 0.200 nan 8.300 nan 0.000 0.485 182 T N -2.365 112.343 114.554 0.258 0.000 3.107 182 T HA 0.077 4.430 4.350 0.005 0.000 0.249 182 T C 1.781 176.564 174.700 0.138 0.000 1.096 182 T CA 0.099 62.352 62.100 0.256 0.000 1.012 182 T CB -0.473 68.666 68.868 0.452 0.000 0.977 182 T HN 0.134 nan 8.240 nan 0.000 0.527 183 L N 2.990 124.243 121.223 0.050 0.000 2.043 183 L HA 0.058 4.401 4.340 0.005 0.000 0.212 183 L C -0.726 176.123 176.870 -0.036 0.000 1.075 183 L CA 1.922 56.741 54.840 -0.034 0.000 0.752 183 L CB -1.146 40.880 42.059 -0.055 0.000 0.891 183 L HN 0.180 nan 8.230 nan 0.000 0.432 184 P HA -0.159 nan 4.420 nan 0.000 0.234 184 P C 1.840 179.154 177.300 0.022 0.000 1.167 184 P CA 1.239 64.344 63.100 0.008 0.000 0.763 184 P CB 0.106 31.823 31.700 0.027 0.000 0.835 185 L N -0.444 120.808 121.223 0.048 0.000 2.269 185 L HA 0.172 4.515 4.340 0.005 0.000 0.200 185 L C 2.468 179.357 176.870 0.030 0.000 1.069 185 L CA 0.469 55.368 54.840 0.098 0.000 0.804 185 L CB -0.044 42.165 42.059 0.251 0.000 0.987 185 L HN -0.258 nan 8.230 nan 0.000 0.468 186 R N -0.139 120.282 120.500 -0.132 0.000 2.357 186 R HA -0.155 4.188 4.340 0.005 0.000 0.202 186 R C 1.691 177.814 176.300 -0.296 0.000 1.047 186 R CA 0.392 56.290 56.100 -0.337 0.000 1.034 186 R CB -0.224 29.721 30.300 -0.592 0.000 0.875 186 R HN 0.571 nan 8.270 nan 0.000 0.473 187 Q N 2.045 121.757 119.800 -0.147 0.000 1.732 187 Q HA -0.123 4.220 4.340 0.005 0.000 0.350 187 Q C 0.193 176.134 176.000 -0.099 0.000 0.976 187 Q CA 1.341 57.073 55.803 -0.117 0.000 0.895 187 Q CB -0.074 28.629 28.738 -0.058 0.000 0.934 187 Q HN 0.271 nan 8.270 nan 0.000 0.413 188 N N 0.794 119.471 118.700 -0.038 0.000 2.520 188 N HA 0.043 4.787 4.740 0.005 0.000 0.273 188 N C -2.388 173.133 175.510 0.020 0.000 1.155 188 N CA -1.115 51.926 53.050 -0.016 0.000 0.967 188 N CB 0.914 39.403 38.487 0.003 0.000 1.092 188 N HN 0.121 nan 8.380 nan 0.000 0.457 189 P HA -0.112 nan 4.420 nan 0.000 0.221 189 P C 0.959 178.309 177.300 0.083 0.000 1.145 189 P CA 1.058 64.204 63.100 0.076 0.000 0.795 189 P CB 0.277 32.003 31.700 0.043 0.000 0.775 190 E N -0.647 119.585 120.200 0.053 0.000 2.171 190 E HA -0.165 4.188 4.350 0.005 0.000 0.197 190 E C 1.839 178.473 176.600 0.056 0.000 0.997 190 E CA 1.150 57.578 56.400 0.047 0.000 0.810 190 E CB -0.546 29.175 29.700 0.036 0.000 0.738 190 E HN 0.384 nan 8.360 nan 0.000 0.467 191 L N -1.586 119.681 121.223 0.074 0.000 2.433 191 L HA 0.047 4.390 4.340 0.005 0.000 0.200 191 L C 2.428 179.353 176.870 0.091 0.000 1.059 191 L CA 0.163 55.049 54.840 0.076 0.000 0.835 191 L CB -0.489 41.621 42.059 0.085 0.000 1.076 191 L HN -0.013 nan 8.230 nan 0.000 0.481 192 Y N 1.629 121.932 120.300 0.005 0.000 2.165 192 Y HA -0.243 4.310 4.550 0.005 0.000 0.286 192 Y C 2.605 178.526 175.900 0.035 0.000 1.155 192 Y CA 1.683 59.791 58.100 0.013 0.000 1.164 192 Y CB 0.123 38.516 38.460 -0.111 0.000 0.978 192 Y HN 0.110 nan 8.280 nan 0.000 0.513 193 E N 0.096 120.364 120.200 0.114 0.000 2.031 193 E HA -0.170 4.184 4.350 0.005 0.000 0.193 193 E C -0.094 176.476 176.600 -0.049 0.000 0.994 193 E CA 1.797 58.219 56.400 0.037 0.000 0.800 193 E CB -1.924 27.828 29.700 0.087 0.000 0.752 193 E HN 0.427 nan 8.360 nan 0.000 0.447 194 P HA -0.100 nan 4.420 nan 0.000 0.215 194 P C 1.680 178.946 177.300 -0.057 0.000 1.153 194 P CA 1.056 64.143 63.100 -0.022 0.000 0.853 194 P CB -0.059 31.647 31.700 0.010 0.000 0.788 195 I N -1.170 119.330 120.570 -0.115 0.000 2.163 195 I HA -0.222 3.951 4.170 0.005 0.000 0.240 195 I C 1.998 177.987 176.117 -0.214 0.000 1.081 195 I CA 1.730 62.904 61.300 -0.209 0.000 1.353 195 I CB -1.209 36.470 38.000 -0.534 0.000 1.054 195 I HN -0.028 nan 8.210 nan 0.000 0.407 196 T N 0.973 115.357 114.554 -0.283 0.000 2.803 196 T HA -0.156 4.197 4.350 0.005 0.000 0.269 196 T C 1.955 176.558 174.700 -0.161 0.000 1.052 196 T CA 1.291 63.254 62.100 -0.229 0.000 1.136 196 T CB -0.335 68.295 68.868 -0.397 0.000 0.864 196 T HN 0.481 nan 8.240 nan 0.000 0.467 197 A N 1.556 124.281 122.820 -0.159 0.000 2.070 197 A HA -0.059 4.264 4.320 0.005 0.000 0.220 197 A C 2.250 179.593 177.584 -0.401 0.000 1.159 197 A CA 1.031 52.966 52.037 -0.170 0.000 0.656 197 A CB -0.355 18.588 19.000 -0.096 0.000 0.800 197 A HN 0.434 nan 8.150 nan 0.000 0.453 198 R N -0.844 119.389 120.500 -0.445 0.000 2.317 198 R HA 0.309 4.652 4.340 0.005 0.000 0.208 198 R C -0.498 175.461 176.300 -0.569 0.000 0.914 198 R CA 0.013 55.556 56.100 -0.928 0.000 1.060 198 R CB 0.120 30.103 30.300 -0.528 0.000 1.015 198 R HN 0.427 nan 8.270 nan 0.000 0.498 199 I N 1.965 122.410 120.570 -0.208 0.000 2.291 199 I HA 0.164 4.337 4.170 0.005 0.000 0.290 199 I C -1.726 174.359 176.117 -0.053 0.000 1.050 199 I CA -2.350 58.937 61.300 -0.022 0.000 1.245 199 I CB 1.609 39.617 38.000 0.013 0.000 1.405 199 I HN -0.243 nan 8.210 nan 0.000 0.478 200 P HA -0.190 nan 4.420 nan 0.000 0.216 200 P C 1.660 178.988 177.300 0.047 0.000 1.154 200 P CA 1.667 64.800 63.100 0.054 0.000 0.865 200 P CB 0.146 31.902 31.700 0.094 0.000 0.789 201 M N -2.615 117.014 119.600 0.049 0.000 2.549 201 M HA 0.039 4.522 4.480 0.005 0.000 0.260 201 M C 1.287 177.623 176.300 0.059 0.000 1.076 201 M CA 1.272 56.604 55.300 0.053 0.000 1.090 201 M CB -0.823 31.811 32.600 0.057 0.000 1.418 201 M HN 0.080 nan 8.290 nan 0.000 0.486 202 G N 2.445 111.275 108.800 0.050 0.000 2.166 202 G HA2 -0.298 3.665 3.960 0.005 0.000 0.260 202 G HA3 -0.298 3.665 3.960 0.005 0.000 0.260 202 G C 0.112 175.079 174.900 0.112 0.000 0.986 202 G CA 0.857 45.993 45.100 0.060 0.000 0.683 202 G HN 0.604 nan 8.290 nan 0.000 0.527 203 R N -2.549 118.038 120.500 0.145 0.000 2.734 203 R HA 0.628 4.971 4.340 0.005 0.000 0.271 203 R C -0.904 175.587 176.300 0.318 0.000 1.021 203 R CA -1.357 54.890 56.100 0.246 0.000 0.893 203 R CB 0.739 31.149 30.300 0.183 0.000 1.244 203 R HN 0.070 nan 8.270 nan 0.000 0.464 204 W N 0.774 122.124 121.300 0.083 0.000 2.215 204 W HA 0.625 5.288 4.660 0.005 0.000 0.342 204 W C 0.386 176.954 176.519 0.082 0.000 1.237 204 W CA -0.078 57.325 57.345 0.096 0.000 1.283 204 W CB 1.073 30.619 29.460 0.142 0.000 1.131 204 W HN 0.794 nan 8.180 nan 0.000 0.606 205 A N 2.738 125.704 122.820 0.244 0.000 2.286 205 A HA 0.687 5.010 4.320 0.005 0.000 0.286 205 A C 0.030 177.716 177.584 0.171 0.000 1.097 205 A CA -0.642 51.489 52.037 0.156 0.000 0.821 205 A CB 0.429 19.476 19.000 0.079 0.000 1.076 205 A HN 0.526 nan 8.150 nan 0.000 0.490 206 R N 0.842 121.413 120.500 0.118 0.000 2.428 206 R HA 0.306 4.649 4.340 0.005 0.000 0.294 206 R C -2.093 174.257 176.300 0.084 0.000 1.000 206 R CA -2.179 53.981 56.100 0.100 0.000 0.960 206 R CB 0.465 30.809 30.300 0.074 0.000 1.076 206 R HN 0.408 nan 8.270 nan 0.000 0.475 207 P HA -0.219 nan 4.420 nan 0.000 0.217 207 P C 1.032 178.364 177.300 0.055 0.000 1.151 207 P CA 1.123 64.268 63.100 0.074 0.000 0.849 207 P CB 0.333 32.077 31.700 0.074 0.000 0.787 208 E N 0.325 120.552 120.200 0.046 0.000 2.153 208 E HA -0.220 4.133 4.350 0.005 0.000 0.194 208 E C 1.636 178.255 176.600 0.032 0.000 0.988 208 E CA 1.294 57.714 56.400 0.034 0.000 0.811 208 E CB -0.212 29.505 29.700 0.028 0.000 0.746 208 E HN 0.361 nan 8.360 nan 0.000 0.466 209 E N -0.028 120.195 120.200 0.039 0.000 2.150 209 E HA -0.122 4.231 4.350 0.005 0.000 0.193 209 E C 2.097 178.716 176.600 0.032 0.000 0.985 209 E CA 0.633 57.054 56.400 0.036 0.000 0.814 209 E CB 0.077 29.803 29.700 0.044 0.000 0.752 209 E HN 0.268 nan 8.360 nan 0.000 0.466 210 I N 1.020 121.612 120.570 0.035 0.000 2.286 210 I HA -0.140 4.033 4.170 0.005 0.000 0.245 210 I C 2.464 178.598 176.117 0.027 0.000 1.104 210 I CA 0.873 62.191 61.300 0.030 0.000 1.397 210 I CB -1.335 36.685 38.000 0.034 0.000 1.072 210 I HN 0.002 nan 8.210 nan 0.000 0.417 211 A N 1.055 123.892 122.820 0.028 0.000 1.972 211 A HA -0.205 4.118 4.320 0.005 0.000 0.219 211 A C 2.437 180.027 177.584 0.010 0.000 1.169 211 A CA 1.221 53.270 52.037 0.020 0.000 0.635 211 A CB -0.570 18.441 19.000 0.019 0.000 0.810 211 A HN 0.338 nan 8.150 nan 0.000 0.446 212 R N -0.688 119.819 120.500 0.012 0.000 2.083 212 R HA -0.126 4.217 4.340 0.005 0.000 0.237 212 R C 1.961 178.267 176.300 0.010 0.000 1.137 212 R CA 1.696 57.800 56.100 0.007 0.000 0.951 212 R CB -0.594 29.713 30.300 0.012 0.000 0.851 212 R HN 0.418 nan 8.270 nan 0.000 0.434 213 V N 0.757 120.681 119.914 0.017 0.000 2.453 213 V HA -0.152 3.971 4.120 0.005 0.000 0.247 213 V C 2.425 178.532 176.094 0.023 0.000 1.048 213 V CA 1.681 63.993 62.300 0.021 0.000 1.049 213 V CB -0.678 31.159 31.823 0.023 0.000 0.672 213 V HN 0.388 nan 8.190 nan 0.000 0.457 214 A N 0.487 123.320 122.820 0.021 0.000 1.908 214 A HA -0.176 4.147 4.320 0.005 0.000 0.218 214 A C 2.453 180.051 177.584 0.023 0.000 1.181 214 A CA 2.251 54.302 52.037 0.024 0.000 0.627 214 A CB -0.824 18.191 19.000 0.025 0.000 0.818 214 A HN 0.573 nan 8.150 nan 0.000 0.445 215 A N -0.658 122.164 122.820 0.004 0.000 1.908 215 A HA -0.024 4.299 4.320 0.005 0.000 0.218 215 A C 2.245 179.840 177.584 0.018 0.000 1.181 215 A CA 1.835 53.859 52.037 -0.021 0.000 0.627 215 A CB -0.973 17.990 19.000 -0.061 0.000 0.818 215 A HN 0.408 nan 8.150 nan 0.000 0.445 216 V N 0.117 120.047 119.914 0.027 0.000 2.287 216 V HA -0.247 3.876 4.120 0.005 0.000 0.248 216 V C 2.397 178.531 176.094 0.067 0.000 1.053 216 V CA 1.983 64.312 62.300 0.049 0.000 1.027 216 V CB -0.682 31.165 31.823 0.039 0.000 0.646 216 V HN 0.587 nan 8.190 nan 0.000 0.447 217 L N -1.104 120.150 121.223 0.051 0.000 2.551 217 L HA -0.084 4.259 4.340 0.005 0.000 0.228 217 L C 1.595 178.496 176.870 0.052 0.000 1.153 217 L CA 0.438 55.302 54.840 0.040 0.000 0.851 217 L CB -0.394 41.679 42.059 0.022 0.000 0.959 217 L HN 0.391 nan 8.230 nan 0.000 0.451 218 C N -0.236 119.128 119.300 0.108 0.000 3.000 218 C HA 0.478 4.941 4.460 0.005 0.000 0.286 218 C C 1.269 176.494 174.990 0.391 0.000 1.343 218 C CA -0.592 58.548 59.018 0.203 0.000 1.742 218 C CB -0.790 27.085 27.740 0.224 0.000 2.200 218 C HN 0.503 nan 8.230 nan 0.000 0.621 219 G N -0.355 108.630 108.800 0.307 0.000 3.140 219 G HA2 0.360 4.323 3.960 0.005 0.000 0.271 219 G HA3 0.360 4.323 3.960 0.005 0.000 0.271 219 G C -0.129 175.005 174.900 0.390 0.000 1.370 219 G CA -0.064 45.285 45.100 0.414 0.000 1.014 219 G HN 0.081 nan 8.290 nan 0.000 0.541 220 D N -0.318 120.298 120.400 0.360 0.000 2.309 220 D HA -0.066 4.578 4.640 0.005 0.000 0.212 220 D C 1.989 178.405 176.300 0.194 0.000 0.968 220 D CA 0.822 55.005 54.000 0.305 0.000 0.882 220 D CB 0.259 41.182 40.800 0.206 0.000 0.918 220 D HN 0.513 nan 8.370 nan 0.000 0.503 221 E N 0.688 120.979 120.200 0.153 0.000 2.204 221 E HA -0.074 4.279 4.350 0.005 0.000 0.195 221 E C 1.641 178.302 176.600 0.102 0.000 0.990 221 E CA 1.024 57.488 56.400 0.108 0.000 0.821 221 E CB -0.080 29.670 29.700 0.084 0.000 0.750 221 E HN 0.195 nan 8.360 nan 0.000 0.477 222 A N 0.614 123.495 122.820 0.102 0.000 2.370 222 A HA 0.067 4.390 4.320 0.005 0.000 0.238 222 A C 1.619 179.237 177.584 0.056 0.000 1.289 222 A CA 0.147 52.222 52.037 0.064 0.000 0.885 222 A CB -0.158 18.857 19.000 0.025 0.000 0.961 222 A HN 0.065 nan 8.150 nan 0.000 0.499 223 E N -0.260 120.005 120.200 0.108 0.000 2.114 223 E HA -0.246 4.107 4.350 0.005 0.000 0.199 223 E C 0.790 177.473 176.600 0.138 0.000 1.008 223 E CA 1.797 58.268 56.400 0.118 0.000 0.810 223 E CB -0.381 29.421 29.700 0.169 0.000 0.739 223 E HN 0.651 nan 8.360 nan 0.000 0.456 224 Y N -0.500 119.809 120.300 0.015 0.000 2.636 224 Y HA 0.375 4.928 4.550 0.006 0.000 0.260 224 Y C -0.468 175.435 175.900 0.004 0.000 1.177 224 Y CA -0.387 57.719 58.100 0.009 0.000 1.209 224 Y CB 0.544 39.014 38.460 0.016 0.000 1.166 224 Y HN -0.018 nan 8.280 nan 0.000 0.531 225 L N 1.278 122.509 121.223 0.014 0.000 2.318 225 L HA 0.542 4.885 4.340 0.005 0.000 0.277 225 L C -0.713 176.119 176.870 -0.063 0.000 1.008 225 L CA -0.098 54.733 54.840 -0.014 0.000 0.846 225 L CB 1.164 43.241 42.059 0.030 0.000 1.220 225 L HN 0.053 nan 8.230 nan 0.000 0.423 226 T N 1.963 116.461 114.554 -0.094 0.000 2.889 226 T HA 0.536 4.889 4.350 0.005 0.000 0.315 226 T C 0.339 174.998 174.700 -0.070 0.000 1.291 226 T CA 0.362 62.409 62.100 -0.087 0.000 1.028 226 T CB 1.548 70.347 68.868 -0.116 0.000 1.235 226 T HN 0.864 nan 8.240 nan 0.000 0.491 227 G N 2.513 111.285 108.800 -0.047 0.000 2.160 227 G HA2 -0.153 3.810 3.960 0.005 0.000 0.251 227 G HA3 -0.153 3.810 3.960 0.005 0.000 0.251 227 G C -0.133 174.764 174.900 -0.006 0.000 1.008 227 G CA 0.297 45.378 45.100 -0.032 0.000 0.724 227 G HN 0.709 nan 8.290 nan 0.000 0.514 228 Q N -0.815 118.989 119.800 0.008 0.000 2.399 228 Q HA 0.791 5.134 4.340 0.005 0.000 0.276 228 Q C 0.024 176.062 176.000 0.063 0.000 1.098 228 Q CA -0.030 55.793 55.803 0.035 0.000 0.827 228 Q CB 2.140 30.894 28.738 0.027 0.000 1.386 228 Q HN 0.869 nan 8.270 nan 0.000 0.443 229 A N 0.857 123.740 122.820 0.104 0.000 2.324 229 A HA 0.704 5.027 4.320 0.005 0.000 0.330 229 A C -0.798 176.865 177.584 0.132 0.000 1.165 229 A CA -0.523 51.604 52.037 0.150 0.000 0.813 229 A CB 0.999 20.169 19.000 0.284 0.000 1.197 229 A HN 0.348 nan 8.150 nan 0.000 0.484 230 V N 1.974 121.953 119.914 0.108 0.000 2.409 230 V HA 0.581 4.705 4.120 0.005 0.000 0.290 230 V C 0.377 176.515 176.094 0.074 0.000 1.017 230 V CA -0.412 61.930 62.300 0.070 0.000 0.841 230 V CB 1.214 33.065 31.823 0.047 0.000 1.003 230 V HN 1.163 nan 8.190 nan 0.000 0.426 231 A N 4.784 127.634 122.820 0.051 0.000 2.289 231 A HA 0.731 5.054 4.320 0.005 0.000 0.298 231 A C -0.338 177.257 177.584 0.017 0.000 1.208 231 A CA -0.348 51.716 52.037 0.044 0.000 0.845 231 A CB 0.860 19.859 19.000 -0.002 0.000 1.125 231 A HN 0.749 nan 8.150 nan 0.000 0.517 232 V N 4.193 124.117 119.914 0.015 0.000 2.276 232 V HA 0.261 4.384 4.120 0.005 0.000 0.268 232 V C -0.489 175.600 176.094 -0.009 0.000 1.032 232 V CA -0.185 62.120 62.300 0.008 0.000 0.810 232 V CB 0.615 32.445 31.823 0.011 0.000 1.060 232 V HN 0.994 nan 8.190 nan 0.000 0.446 233 D N 1.833 122.234 120.400 0.003 0.000 2.582 233 D HA 0.199 4.842 4.640 0.005 0.000 0.246 233 D C 1.334 177.656 176.300 0.037 0.000 1.334 233 D CA 0.246 54.242 54.000 -0.005 0.000 0.805 233 D CB 0.582 41.400 40.800 0.030 0.000 1.087 233 D HN 0.616 nan 8.370 nan 0.000 0.499 234 G N 0.233 109.054 108.800 0.036 0.000 2.187 234 G HA2 -0.109 3.854 3.960 0.005 0.000 0.261 234 G HA3 -0.109 3.854 3.960 0.005 0.000 0.261 234 G C 1.237 176.179 174.900 0.070 0.000 1.000 234 G CA 0.691 45.820 45.100 0.049 0.000 0.718 234 G HN 1.490 nan 8.290 nan 0.000 0.519 235 G N -1.808 107.040 108.800 0.080 0.000 2.176 235 G HA2 -0.170 3.793 3.960 0.005 0.000 0.232 235 G HA3 -0.170 3.793 3.960 0.005 0.000 0.232 235 G C 0.996 175.967 174.900 0.119 0.000 0.986 235 G CA 0.978 46.127 45.100 0.083 0.000 0.643 235 G HN 1.443 nan 8.290 nan 0.000 0.522 236 F N 1.120 121.070 119.950 -0.001 0.000 2.065 236 F HA -0.044 4.486 4.527 0.005 0.000 0.298 236 F C 2.504 178.338 175.800 0.056 0.000 1.112 236 F CA 2.546 60.552 58.000 0.010 0.000 1.212 236 F CB -0.268 38.747 39.000 0.025 0.000 0.975 236 F HN 0.212 nan 8.300 nan 0.000 0.476 237 L N -0.424 120.860 121.223 0.102 0.000 2.141 237 L HA -0.150 4.193 4.340 0.005 0.000 0.209 237 L C 2.645 179.468 176.870 -0.079 0.000 1.094 237 L CA 0.991 55.816 54.840 -0.025 0.000 0.763 237 L CB -1.037 41.019 42.059 -0.005 0.000 0.908 237 L HN 0.270 nan 8.230 nan 0.000 0.437 238 A N -1.094 121.704 122.820 -0.036 0.000 2.067 238 A HA -0.140 4.183 4.320 0.005 0.000 0.217 238 A C 1.165 178.738 177.584 -0.018 0.000 1.156 238 A CA 0.105 52.121 52.037 -0.035 0.000 0.683 238 A CB -0.478 18.512 19.000 -0.016 0.000 0.808 238 A HN 0.308 nan 8.150 nan 0.000 0.455 239 Y N 0.000 120.209 120.300 -0.152 0.000 2.660 239 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 239 Y CA 0.000 58.009 58.100 -0.151 0.000 1.940 239 Y CB 0.000 38.326 38.460 -0.223 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758