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 3kzf_1_C DATA FIRST_RESID 2 DATA SEQUENCE SAGKTVVIAL GGNAMLQAKE KGDYDTQRKN VEIAASEIYK IHKAGYKVVL DATA SEQUENCE TSGNGPQVGA IKLQNQAAAG VSPEMPLHVC GAMSQGFIGY MMSQAMDNVF DATA SEQUENCE CANNEPANCV TCVTQTLVDP KDQAFTNPTK PVGRFYXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WRVVVPSPRP LEIVEYGVIK TLIDNNVLVI CTNGGGIPCK DATA SEQUENCE RENKVISGVD AVIDKDLATS LLAKTLNSDY LMILTDVLNA CINYKXXXXR DATA SEQUENCE KLEEIKLSEI LALEKDGHFA AGSMGPKVRA AIEFTQATGK MSIITSLSTA DATA SEQUENCE VDALNGKCGT RIIKD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.206 63.200 0.009 0.000 0.593 3 A N 1.825 124.628 122.820 -0.027 0.000 2.072 3 A HA 0.623 4.950 4.320 0.012 0.000 0.216 3 A C 1.464 179.026 177.584 -0.036 0.000 1.156 3 A CA 0.671 52.690 52.037 -0.030 0.000 0.701 3 A CB -1.067 17.908 19.000 -0.042 0.000 0.816 3 A HN 1.114 nan 8.150 nan 0.000 0.458 4 G N 0.452 109.220 108.800 -0.054 0.000 2.414 4 G HA2 0.319 4.286 3.960 0.012 0.000 0.236 4 G HA3 0.319 4.286 3.960 0.012 0.000 0.236 4 G C -0.049 174.861 174.900 0.017 0.000 1.293 4 G CA -0.295 44.763 45.100 -0.071 0.000 0.869 4 G HN 0.508 nan 8.290 nan 0.000 0.556 5 K N 0.030 120.466 120.400 0.060 0.000 2.219 5 K HA 0.359 4.686 4.320 0.012 0.000 0.258 5 K C 0.771 177.535 176.600 0.274 0.000 1.008 5 K CA -0.062 56.333 56.287 0.180 0.000 0.928 5 K CB 0.769 33.440 32.500 0.284 0.000 0.983 5 K HN 0.580 nan 8.250 nan 0.000 0.484 6 T N -1.171 113.533 114.554 0.250 0.000 2.794 6 T HA 0.395 4.752 4.350 0.012 0.000 0.280 6 T C -0.811 174.046 174.700 0.263 0.000 0.987 6 T CA -0.806 61.429 62.100 0.225 0.000 0.993 6 T CB 1.068 70.028 68.868 0.154 0.000 0.939 6 T HN 0.269 nan 8.240 nan 0.000 0.449 7 V N 5.086 125.114 119.914 0.191 0.000 2.604 7 V HA 0.748 4.875 4.120 0.012 0.000 0.305 7 V C -1.063 175.050 176.094 0.031 0.000 1.043 7 V CA -0.628 61.733 62.300 0.103 0.000 0.888 7 V CB 1.943 33.693 31.823 -0.121 0.000 0.995 7 V HN 0.927 nan 8.190 nan 0.000 0.429 8 V N 8.013 127.916 119.914 -0.018 0.000 2.378 8 V HA 0.565 4.692 4.120 0.012 0.000 0.288 8 V C -0.279 175.756 176.094 -0.099 0.000 1.016 8 V CA -0.382 61.886 62.300 -0.054 0.000 0.840 8 V CB 1.337 33.111 31.823 -0.081 0.000 0.994 8 V HN 0.732 nan 8.190 nan 0.000 0.431 9 I N 3.867 124.392 120.570 -0.075 0.000 2.436 9 I HA 0.709 4.886 4.170 0.012 0.000 0.289 9 I C 0.299 176.373 176.117 -0.073 0.000 1.010 9 I CA -0.513 60.734 61.300 -0.087 0.000 1.098 9 I CB 1.966 39.919 38.000 -0.077 0.000 1.266 9 I HN 0.674 nan 8.210 nan 0.000 0.434 10 A N 7.910 130.680 122.820 -0.083 0.000 2.253 10 A HA 0.646 4.973 4.320 0.012 0.000 0.316 10 A C -0.287 177.259 177.584 -0.063 0.000 1.327 10 A CA -0.517 51.478 52.037 -0.069 0.000 0.917 10 A CB 0.290 19.246 19.000 -0.074 0.000 1.162 10 A HN 0.647 nan 8.150 nan 0.000 0.535 11 L N 2.804 123.994 121.223 -0.054 0.000 2.452 11 L HA 0.307 4.654 4.340 0.012 0.000 0.267 11 L C 1.462 178.302 176.870 -0.050 0.000 1.188 11 L CA -0.091 54.718 54.840 -0.052 0.000 0.821 11 L CB 0.663 42.692 42.059 -0.050 0.000 1.102 11 L HN 0.854 nan 8.230 nan 0.000 0.470 12 G N 0.884 109.656 108.800 -0.048 0.000 2.514 12 G HA2 0.281 4.248 3.960 0.012 0.000 0.245 12 G HA3 0.281 4.248 3.960 0.012 0.000 0.245 12 G C 0.918 175.794 174.900 -0.039 0.000 1.488 12 G CA 0.267 45.342 45.100 -0.042 0.000 1.063 12 G HN 0.801 nan 8.290 nan 0.000 0.557 13 G N -0.690 108.092 108.800 -0.029 0.000 2.490 13 G HA2 -0.124 3.843 3.960 0.012 0.000 0.211 13 G HA3 -0.124 3.843 3.960 0.012 0.000 0.211 13 G C 1.596 176.483 174.900 -0.022 0.000 1.159 13 G CA 0.941 46.026 45.100 -0.024 0.000 0.819 13 G HN 0.533 nan 8.290 nan 0.000 0.539 14 N N 1.970 120.660 118.700 -0.017 0.000 2.322 14 N HA -0.178 4.569 4.740 0.012 0.000 0.189 14 N C 2.303 177.795 175.510 -0.032 0.000 1.012 14 N CA 1.480 54.518 53.050 -0.019 0.000 0.880 14 N CB -0.367 38.109 38.487 -0.018 0.000 0.967 14 N HN 0.259 nan 8.380 nan 0.000 0.439 15 A N 0.252 123.049 122.820 -0.039 0.000 1.896 15 A HA -0.207 4.120 4.320 0.012 0.000 0.220 15 A C 2.093 179.639 177.584 -0.062 0.000 1.206 15 A CA 2.617 54.623 52.037 -0.050 0.000 0.647 15 A CB -0.351 18.615 19.000 -0.055 0.000 0.828 15 A HN 0.493 nan 8.150 nan 0.000 0.455 16 M N -3.590 115.971 119.600 -0.066 0.000 2.329 16 M HA 0.355 4.842 4.480 0.012 0.000 0.281 16 M C 0.701 176.968 176.300 -0.054 0.000 1.088 16 M CA 0.275 55.526 55.300 -0.082 0.000 1.108 16 M CB 0.848 33.373 32.600 -0.126 0.000 1.657 16 M HN 0.178 nan 8.290 nan 0.000 0.579 17 L N 0.592 121.797 121.223 -0.030 0.000 3.066 17 L HA 0.406 4.753 4.340 0.012 0.000 0.265 17 L C 0.074 176.951 176.870 0.012 0.000 1.232 17 L CA 0.102 54.940 54.840 -0.003 0.000 1.031 17 L CB -0.225 41.840 42.059 0.011 0.000 1.379 17 L HN 0.191 nan 8.230 nan 0.000 0.563 18 Q N -0.080 119.720 119.800 -0.000 0.000 0.749 18 Q HA -0.206 4.141 4.340 0.012 0.000 0.182 18 Q C 0.034 176.044 176.000 0.017 0.000 1.126 18 Q CA 1.300 57.106 55.803 0.004 0.000 0.197 18 Q CB -0.497 28.242 28.738 0.002 0.000 5.540 18 Q HN 0.471 nan 8.270 nan 0.000 0.300 19 A N 2.067 124.894 122.820 0.012 0.000 2.450 19 A HA 0.403 4.730 4.320 0.012 0.000 0.255 19 A C 0.325 177.920 177.584 0.018 0.000 1.096 19 A CA 0.864 52.910 52.037 0.014 0.000 0.778 19 A CB 0.116 19.119 19.000 0.004 0.000 1.031 19 A HN 0.693 nan 8.150 nan 0.000 0.494 20 K N 2.252 122.665 120.400 0.023 0.000 4.868 20 K HA -0.205 4.122 4.320 0.012 0.000 0.314 20 K C 0.171 176.802 176.600 0.051 0.000 0.932 20 K CA 1.058 57.361 56.287 0.028 0.000 0.998 20 K CB -1.359 31.143 32.500 0.003 0.000 1.704 20 K HN 1.097 nan 8.250 nan 0.000 0.426 21 E N 0.247 120.497 120.200 0.082 0.000 3.708 21 E HA -0.335 4.022 4.350 0.012 0.000 0.258 21 E C 0.790 177.423 176.600 0.056 0.000 1.518 21 E CA 2.354 58.804 56.400 0.084 0.000 2.318 21 E CB -0.305 29.456 29.700 0.102 0.000 2.071 21 E HN 0.728 nan 8.360 nan 0.000 0.451 22 K N -1.026 119.405 120.400 0.053 0.000 2.020 22 K HA 0.298 4.625 4.320 0.012 0.000 0.206 22 K C 1.481 178.128 176.600 0.077 0.000 1.038 22 K CA 0.818 57.144 56.287 0.065 0.000 0.947 22 K CB 0.079 32.613 32.500 0.055 0.000 0.744 22 K HN 0.615 nan 8.250 nan 0.000 0.442 23 G N 1.421 110.267 108.800 0.076 0.000 3.259 23 G HA2 -0.163 3.804 3.960 0.012 0.000 0.217 23 G HA3 -0.163 3.804 3.960 0.012 0.000 0.217 23 G C -0.359 174.618 174.900 0.128 0.000 0.993 23 G CA 0.058 45.218 45.100 0.099 0.000 0.836 23 G HN 0.417 nan 8.290 nan 0.000 0.514 24 D N 0.208 120.674 120.400 0.110 0.000 2.369 24 D HA 0.187 4.834 4.640 0.012 0.000 0.241 24 D C 1.349 177.765 176.300 0.193 0.000 1.271 24 D CA -0.055 54.028 54.000 0.138 0.000 0.942 24 D CB 0.944 41.806 40.800 0.103 0.000 1.129 24 D HN 0.112 nan 8.370 nan 0.000 0.476 25 Y N 0.689 121.056 120.300 0.111 0.000 2.079 25 Y HA -0.210 4.347 4.550 0.012 0.000 0.267 25 Y C 1.973 177.946 175.900 0.121 0.000 1.104 25 Y CA 2.286 60.486 58.100 0.167 0.000 1.086 25 Y CB -0.788 37.751 38.460 0.132 0.000 0.989 25 Y HN 0.390 nan 8.280 nan 0.000 0.477 26 D N -0.421 119.715 120.400 -0.441 0.000 2.191 26 D HA -0.266 4.381 4.640 0.012 0.000 0.190 26 D C 1.952 178.067 176.300 -0.309 0.000 1.007 26 D CA 2.535 56.226 54.000 -0.515 0.000 0.865 26 D CB -0.678 40.014 40.800 -0.179 0.000 0.929 26 D HN 0.468 nan 8.370 nan 0.000 0.447 27 T N 1.738 116.206 114.554 -0.145 0.000 2.665 27 T HA -0.209 4.148 4.350 0.012 0.000 0.268 27 T C 2.075 176.712 174.700 -0.106 0.000 1.035 27 T CA 1.290 63.339 62.100 -0.086 0.000 1.151 27 T CB -0.249 68.605 68.868 -0.023 0.000 0.862 27 T HN 0.306 nan 8.240 nan 0.000 0.438 28 Q N 0.513 120.250 119.800 -0.105 0.000 2.050 28 Q HA -0.107 4.240 4.340 0.012 0.000 0.202 28 Q C 2.561 178.450 176.000 -0.185 0.000 0.980 28 Q CA 1.155 56.889 55.803 -0.114 0.000 0.840 28 Q CB -0.306 28.392 28.738 -0.066 0.000 0.898 28 Q HN 0.468 nan 8.270 nan 0.000 0.424 29 R N 1.500 121.824 120.500 -0.293 0.000 2.096 29 R HA -0.196 4.151 4.340 0.012 0.000 0.240 29 R C 2.108 178.290 176.300 -0.197 0.000 1.139 29 R CA 1.799 57.720 56.100 -0.298 0.000 0.952 29 R CB -0.017 29.997 30.300 -0.477 0.000 0.854 29 R HN 0.048 nan 8.270 nan 0.000 0.436 30 K N -0.092 120.202 120.400 -0.178 0.000 2.113 30 K HA -0.142 4.186 4.320 0.012 0.000 0.208 30 K C 1.709 178.254 176.600 -0.092 0.000 1.047 30 K CA 2.214 58.431 56.287 -0.117 0.000 0.928 30 K CB -0.068 32.376 32.500 -0.095 0.000 0.716 30 K HN 0.406 nan 8.250 nan 0.000 0.446 31 N N -0.765 117.879 118.700 -0.093 0.000 2.290 31 N HA -0.080 4.667 4.740 0.012 0.000 0.179 31 N C 1.558 177.022 175.510 -0.077 0.000 1.016 31 N CA 0.503 53.510 53.050 -0.073 0.000 0.871 31 N CB 0.249 38.697 38.487 -0.065 0.000 0.987 31 N HN -0.113 nan 8.380 nan 0.000 0.431 32 V N 1.813 121.666 119.914 -0.102 0.000 2.219 32 V HA -0.285 3.842 4.120 0.012 0.000 0.248 32 V C 1.955 178.003 176.094 -0.076 0.000 1.053 32 V CA 1.815 64.055 62.300 -0.100 0.000 1.009 32 V CB -0.637 31.103 31.823 -0.138 0.000 0.636 32 V HN 0.271 nan 8.190 nan 0.000 0.445 33 E N -0.461 119.689 120.200 -0.084 0.000 2.233 33 E HA -0.293 4.064 4.350 0.012 0.000 0.210 33 E C 1.912 178.484 176.600 -0.047 0.000 1.046 33 E CA 2.167 58.528 56.400 -0.066 0.000 0.844 33 E CB -0.300 29.357 29.700 -0.073 0.000 0.741 33 E HN 0.634 nan 8.360 nan 0.000 0.465 34 I N -0.194 120.348 120.570 -0.046 0.000 2.277 34 I HA -0.196 3.981 4.170 0.012 0.000 0.243 34 I C 2.401 178.505 176.117 -0.022 0.000 1.094 34 I CA 0.766 62.046 61.300 -0.033 0.000 1.393 34 I CB -0.293 37.686 38.000 -0.034 0.000 1.078 34 I HN 0.120 nan 8.210 nan 0.000 0.417 35 A N 1.061 123.864 122.820 -0.028 0.000 1.841 35 A HA -0.255 4.072 4.320 0.012 0.000 0.216 35 A C 2.573 180.158 177.584 0.003 0.000 1.199 35 A CA 2.296 54.321 52.037 -0.020 0.000 0.621 35 A CB -1.268 17.712 19.000 -0.033 0.000 0.835 35 A HN 0.416 nan 8.150 nan 0.000 0.445 36 A N -0.610 122.212 122.820 0.003 0.000 1.920 36 A HA -0.354 3.974 4.320 0.012 0.000 0.229 36 A C 2.435 180.067 177.584 0.080 0.000 1.516 36 A CA 3.068 55.130 52.037 0.042 0.000 0.714 36 A CB -1.526 17.487 19.000 0.022 0.000 0.845 36 A HN 0.585 nan 8.150 nan 0.000 0.493 37 S N -0.565 115.161 115.700 0.043 0.000 2.372 37 S HA -0.214 4.263 4.470 0.012 0.000 0.227 37 S C 1.899 176.559 174.600 0.099 0.000 1.044 37 S CA 1.684 59.919 58.200 0.057 0.000 1.050 37 S CB -0.430 62.779 63.200 0.015 0.000 0.901 37 S HN 0.713 nan 8.310 nan 0.000 0.447 38 E N 0.629 120.863 120.200 0.057 0.000 2.107 38 E HA -0.038 4.319 4.350 0.012 0.000 0.191 38 E C 2.106 178.735 176.600 0.049 0.000 0.982 38 E CA 0.621 57.046 56.400 0.041 0.000 0.809 38 E CB -0.462 29.241 29.700 0.006 0.000 0.756 38 E HN 0.515 nan 8.360 nan 0.000 0.459 39 I N 0.791 121.399 120.570 0.063 0.000 2.099 39 I HA -0.337 3.840 4.170 0.012 0.000 0.239 39 I C 2.513 178.701 176.117 0.118 0.000 1.066 39 I CA 1.440 62.783 61.300 0.071 0.000 1.324 39 I CB -0.551 37.496 38.000 0.079 0.000 1.037 39 I HN -0.005 nan 8.210 nan 0.000 0.401 40 Y N 2.153 122.486 120.300 0.055 0.000 2.062 40 Y HA -0.423 4.134 4.550 0.012 0.000 0.273 40 Y C 2.528 178.445 175.900 0.029 0.000 1.206 40 Y CA 1.873 59.991 58.100 0.030 0.000 1.125 40 Y CB -0.297 38.146 38.460 -0.028 0.000 0.951 40 Y HN 0.020 nan 8.280 nan 0.000 0.501 41 K N 0.271 120.707 120.400 0.060 0.000 2.071 41 K HA -0.261 4.066 4.320 0.012 0.000 0.217 41 K C 2.167 178.715 176.600 -0.088 0.000 1.054 41 K CA 2.411 58.684 56.287 -0.024 0.000 0.937 41 K CB -1.157 31.355 32.500 0.021 0.000 0.719 41 K HN 0.517 nan 8.250 nan 0.000 0.454 42 I N 0.056 120.605 120.570 -0.036 0.000 2.439 42 I HA -0.226 3.951 4.170 0.012 0.000 0.251 42 I C 2.694 178.853 176.117 0.069 0.000 1.139 42 I CA 0.900 62.206 61.300 0.010 0.000 1.438 42 I CB -0.368 37.592 38.000 -0.066 0.000 1.085 42 I HN 0.304 nan 8.210 nan 0.000 0.427 43 H N 2.109 121.108 119.070 -0.118 0.000 2.326 43 H HA -0.202 4.361 4.556 0.011 0.000 0.301 43 H C 2.113 177.269 175.328 -0.288 0.000 1.081 43 H CA 1.827 57.787 56.048 -0.146 0.000 1.334 43 H CB 0.100 29.790 29.762 -0.120 0.000 1.385 43 H HN 0.158 nan 8.280 nan 0.000 0.504 44 K N 0.504 120.618 120.400 -0.477 0.000 2.281 44 K HA -0.064 4.263 4.320 0.012 0.000 0.203 44 K C 1.957 178.407 176.600 -0.250 0.000 1.046 44 K CA 1.033 57.053 56.287 -0.444 0.000 0.938 44 K CB -0.157 32.028 32.500 -0.526 0.000 0.737 44 K HN 0.317 nan 8.250 nan 0.000 0.458 45 A N -0.493 122.236 122.820 -0.152 0.000 2.238 45 A HA 0.217 4.545 4.320 0.012 0.000 0.208 45 A C 1.427 178.881 177.584 -0.218 0.000 1.177 45 A CA 0.814 52.793 52.037 -0.096 0.000 0.804 45 A CB -0.364 18.679 19.000 0.071 0.000 0.823 45 A HN 0.540 nan 8.150 nan 0.000 0.482 46 G N -2.425 106.221 108.800 -0.256 0.000 2.213 46 G HA2 -0.262 3.705 3.960 0.012 0.000 0.226 46 G HA3 -0.262 3.705 3.960 0.012 0.000 0.226 46 G C 0.072 174.807 174.900 -0.275 0.000 0.992 46 G CA 0.081 44.996 45.100 -0.308 0.000 0.632 46 G HN 0.423 nan 8.290 nan 0.000 0.511 47 Y N 1.517 121.746 120.300 -0.120 0.000 2.397 47 Y HA 0.485 5.042 4.550 0.012 0.000 0.335 47 Y C 1.270 177.156 175.900 -0.024 0.000 1.213 47 Y CA 0.095 58.165 58.100 -0.051 0.000 1.391 47 Y CB 0.605 39.038 38.460 -0.045 0.000 1.293 47 Y HN 0.003 nan 8.280 nan 0.000 0.557 48 K N 1.869 122.385 120.400 0.192 0.000 2.249 48 K HA 0.471 4.798 4.320 0.012 0.000 0.280 48 K C -1.156 175.547 176.600 0.171 0.000 1.033 48 K CA -0.480 55.905 56.287 0.163 0.000 0.946 48 K CB 1.070 33.647 32.500 0.128 0.000 1.005 48 K HN 0.329 nan 8.250 nan 0.000 0.469 49 V N 3.694 123.705 119.914 0.162 0.000 2.487 49 V HA 0.275 4.402 4.120 0.012 0.000 0.298 49 V C -0.630 175.515 176.094 0.085 0.000 1.028 49 V CA -0.907 61.465 62.300 0.119 0.000 0.860 49 V CB 1.943 33.848 31.823 0.138 0.000 0.991 49 V HN 0.435 nan 8.190 nan 0.000 0.427 50 V N 6.314 126.261 119.914 0.055 0.000 2.409 50 V HA 0.511 4.638 4.120 0.012 0.000 0.291 50 V C -0.301 175.800 176.094 0.013 0.000 1.020 50 V CA -0.499 61.824 62.300 0.038 0.000 0.848 50 V CB 1.724 33.573 31.823 0.042 0.000 0.990 50 V HN 0.585 nan 8.190 nan 0.000 0.430 51 L N 4.930 126.159 121.223 0.010 0.000 2.346 51 L HA 0.868 5.215 4.340 0.012 0.000 0.276 51 L C -0.096 176.767 176.870 -0.011 0.000 1.006 51 L CA -0.129 54.708 54.840 -0.004 0.000 0.817 51 L CB 2.423 44.482 42.059 0.001 0.000 1.272 51 L HN 0.910 nan 8.230 nan 0.000 0.421 52 T N -0.551 113.989 114.554 -0.023 0.000 2.932 52 T HA 0.636 4.993 4.350 0.012 0.000 0.318 52 T C -0.573 174.106 174.700 -0.035 0.000 1.265 52 T CA -0.498 61.587 62.100 -0.025 0.000 1.036 52 T CB 2.074 70.927 68.868 -0.024 0.000 1.209 52 T HN 0.677 nan 8.240 nan 0.000 0.484 53 S N 1.337 117.018 115.700 -0.033 0.000 2.998 53 S HA 0.991 5.468 4.470 0.012 0.000 0.321 53 S C 0.244 174.823 174.600 -0.034 0.000 1.171 53 S CA -0.347 57.829 58.200 -0.040 0.000 0.882 53 S CB 1.194 64.364 63.200 -0.050 0.000 1.301 53 S HN 1.512 nan 8.310 nan 0.000 0.629 54 G N -0.487 108.291 108.800 -0.037 0.000 3.016 54 G HA2 0.568 4.535 3.960 0.012 0.000 0.270 54 G HA3 0.568 4.535 3.960 0.012 0.000 0.270 54 G C -0.217 174.668 174.900 -0.025 0.000 1.352 54 G CA -0.562 44.520 45.100 -0.030 0.000 1.060 54 G HN 0.685 nan 8.290 nan 0.000 0.538 55 N N -2.718 115.972 118.700 -0.016 0.000 2.357 55 N HA 0.108 4.855 4.740 0.012 0.000 0.260 55 N C 2.046 177.557 175.510 0.002 0.000 1.035 55 N CA 1.111 54.161 53.050 -0.000 0.000 0.839 55 N CB -0.160 38.328 38.487 0.003 0.000 1.723 55 N HN 0.561 nan 8.380 nan 0.000 0.617 56 G N 1.921 110.712 108.800 -0.014 0.000 2.764 56 G HA2 -0.261 3.706 3.960 0.012 0.000 0.219 56 G HA3 -0.261 3.706 3.960 0.012 0.000 0.219 56 G C -0.825 174.060 174.900 -0.024 0.000 1.259 56 G CA 1.555 46.638 45.100 -0.028 0.000 0.793 56 G HN 0.322 nan 8.290 nan 0.000 0.633 57 P HA -0.205 nan 4.420 nan 0.000 0.219 57 P C 1.913 179.240 177.300 0.045 0.000 1.161 57 P CA 2.226 65.327 63.100 0.002 0.000 0.909 57 P CB -0.083 31.623 31.700 0.009 0.000 0.793 58 Q N -1.498 118.341 119.800 0.064 0.000 2.089 58 Q HA -0.009 4.338 4.340 0.012 0.000 0.195 58 Q C 2.231 178.299 176.000 0.114 0.000 0.963 58 Q CA 0.673 56.559 55.803 0.137 0.000 0.834 58 Q CB -1.455 27.387 28.738 0.173 0.000 0.906 58 Q HN 0.035 nan 8.270 nan 0.000 0.452 59 V N 0.689 120.647 119.914 0.072 0.000 2.392 59 V HA -0.205 3.922 4.120 0.012 0.000 0.249 59 V C 1.849 177.967 176.094 0.040 0.000 1.059 59 V CA 2.276 64.609 62.300 0.056 0.000 1.051 59 V CB -0.862 30.985 31.823 0.039 0.000 0.658 59 V HN 0.526 nan 8.190 nan 0.000 0.455 60 G N -0.855 107.960 108.800 0.025 0.000 2.453 60 G HA2 -0.237 3.730 3.960 0.012 0.000 0.215 60 G HA3 -0.237 3.730 3.960 0.012 0.000 0.215 60 G C 1.819 176.733 174.900 0.023 0.000 1.201 60 G CA 1.038 46.143 45.100 0.007 0.000 0.784 60 G HN 0.702 nan 8.290 nan 0.000 0.545 61 A N 0.863 123.706 122.820 0.038 0.000 1.903 61 A HA -0.103 4.224 4.320 0.012 0.000 0.219 61 A C 2.436 180.044 177.584 0.040 0.000 1.191 61 A CA 1.677 53.745 52.037 0.051 0.000 0.638 61 A CB -0.461 18.586 19.000 0.078 0.000 0.823 61 A HN 0.411 nan 8.150 nan 0.000 0.451 62 I N -0.991 119.605 120.570 0.042 0.000 2.226 62 I HA -0.234 3.943 4.170 0.012 0.000 0.245 62 I C 2.525 178.653 176.117 0.018 0.000 1.100 62 I CA 1.836 63.150 61.300 0.023 0.000 1.374 62 I CB -0.276 37.742 38.000 0.029 0.000 1.057 62 I HN 0.272 nan 8.210 nan 0.000 0.413 63 K N 1.546 121.960 120.400 0.025 0.000 2.097 63 K HA -0.146 4.181 4.320 0.012 0.000 0.206 63 K C 1.936 178.551 176.600 0.024 0.000 1.049 63 K CA 1.465 57.766 56.287 0.023 0.000 0.933 63 K CB -0.464 32.051 32.500 0.025 0.000 0.717 63 K HN 0.183 nan 8.250 nan 0.000 0.442 64 L N 0.682 121.923 121.223 0.030 0.000 2.005 64 L HA -0.204 4.144 4.340 0.012 0.000 0.207 64 L C 2.409 179.297 176.870 0.030 0.000 1.072 64 L CA 1.588 56.453 54.840 0.040 0.000 0.744 64 L CB -0.316 41.778 42.059 0.057 0.000 0.895 64 L HN 0.298 nan 8.230 nan 0.000 0.433 65 Q N -0.794 119.018 119.800 0.021 0.000 2.181 65 Q HA -0.231 4.116 4.340 0.012 0.000 0.205 65 Q C 1.805 177.808 176.000 0.004 0.000 0.980 65 Q CA 1.733 57.541 55.803 0.009 0.000 0.862 65 Q CB -0.399 28.337 28.738 -0.004 0.000 0.905 65 Q HN 0.523 nan 8.270 nan 0.000 0.429 66 N N 0.852 119.556 118.700 0.006 0.000 2.142 66 N HA -0.132 4.615 4.740 0.012 0.000 0.186 66 N C 1.596 177.111 175.510 0.008 0.000 1.023 66 N CA 1.075 54.127 53.050 0.003 0.000 0.852 66 N CB -0.063 38.425 38.487 0.003 0.000 0.998 66 N HN 0.274 nan 8.380 nan 0.000 0.424 67 Q N 0.195 120.004 119.800 0.014 0.000 2.308 67 Q HA -0.065 4.282 4.340 0.012 0.000 0.209 67 Q C 0.701 176.708 176.000 0.011 0.000 0.985 67 Q CA 0.972 56.784 55.803 0.016 0.000 0.881 67 Q CB -0.363 28.389 28.738 0.024 0.000 0.917 67 Q HN 0.344 nan 8.270 nan 0.000 0.443 68 A N 1.475 124.300 122.820 0.009 0.000 2.510 68 A HA 0.189 4.517 4.320 0.012 0.000 0.232 68 A C 1.665 179.249 177.584 -0.000 0.000 1.715 68 A CA 0.646 52.685 52.037 0.003 0.000 1.612 68 A CB -0.762 18.238 19.000 0.000 0.000 0.795 68 A HN 0.386 nan 8.150 nan 0.000 0.637 69 A N -0.960 121.860 122.820 0.001 0.000 2.272 69 A HA 0.246 4.573 4.320 0.012 0.000 0.213 69 A C 1.559 179.142 177.584 -0.001 0.000 1.183 69 A CA 1.546 53.584 52.037 0.001 0.000 0.719 69 A CB -0.225 18.777 19.000 0.003 0.000 0.771 69 A HN 1.600 nan 8.150 nan 0.000 0.484 70 A N -2.038 120.780 122.820 -0.003 0.000 2.736 70 A HA 0.469 4.796 4.320 0.012 0.000 0.222 70 A C 1.169 178.749 177.584 -0.005 0.000 1.267 70 A CA 0.527 52.562 52.037 -0.004 0.000 1.026 70 A CB -0.482 18.516 19.000 -0.003 0.000 1.281 70 A HN 0.883 nan 8.150 nan 0.000 0.577 71 G N 1.224 110.021 108.800 -0.006 0.000 2.843 71 G HA2 0.424 4.391 3.960 0.012 0.000 0.275 71 G HA3 0.424 4.391 3.960 0.012 0.000 0.275 71 G C 0.958 175.853 174.900 -0.009 0.000 0.709 71 G CA 0.578 45.674 45.100 -0.007 0.000 2.089 71 G HN 1.523 nan 8.290 nan 0.000 0.571 72 V N -1.234 118.675 119.914 -0.008 0.000 2.164 72 V HA -0.232 3.895 4.120 0.012 0.000 0.096 72 V C 0.653 176.741 176.094 -0.010 0.000 0.463 72 V CA 1.384 63.679 62.300 -0.008 0.000 1.355 72 V CB -2.414 29.404 31.823 -0.009 0.000 1.598 72 V HN 0.682 nan 8.190 nan 0.000 0.903 73 S N 1.000 116.694 115.700 -0.010 0.000 2.605 73 S HA 0.717 5.194 4.470 0.012 0.000 0.308 73 S C -2.207 172.387 174.600 -0.010 0.000 1.113 73 S CA -1.235 56.959 58.200 -0.011 0.000 1.049 73 S CB 1.756 64.947 63.200 -0.015 0.000 1.001 73 S HN 0.424 nan 8.310 nan 0.000 0.480 74 P HA 0.134 nan 4.420 nan 0.000 0.268 74 P C -0.793 176.502 177.300 -0.007 0.000 1.205 74 P CA -0.117 62.979 63.100 -0.007 0.000 0.771 74 P CB 0.326 32.022 31.700 -0.007 0.000 0.858 75 E N 3.205 123.403 120.200 -0.003 0.000 2.200 75 E HA 0.222 4.579 4.350 0.012 0.000 0.283 75 E C -0.581 176.019 176.600 -0.001 0.000 1.015 75 E CA -0.667 55.733 56.400 -0.001 0.000 0.819 75 E CB 0.378 30.081 29.700 0.005 0.000 1.081 75 E HN 0.228 nan 8.360 nan 0.000 0.397 76 M N 5.307 124.902 119.600 -0.009 0.000 2.216 76 M HA 0.315 4.802 4.480 0.012 0.000 0.356 76 M C -2.115 174.181 176.300 -0.007 0.000 1.205 76 M CA -2.788 52.498 55.300 -0.022 0.000 1.122 76 M CB 0.241 32.814 32.600 -0.044 0.000 1.571 76 M HN 0.414 nan 8.290 nan 0.000 0.464 77 P HA -0.005 nan 4.420 nan 0.000 0.272 77 P C 1.025 178.367 177.300 0.071 0.000 1.248 77 P CA -0.459 62.691 63.100 0.083 0.000 0.799 77 P CB 0.422 32.260 31.700 0.229 0.000 0.997 78 L N 1.365 122.676 121.223 0.147 0.000 2.017 78 L HA -0.203 4.144 4.340 0.012 0.000 0.208 78 L C 2.432 179.383 176.870 0.135 0.000 1.073 78 L CA 2.146 57.059 54.840 0.123 0.000 0.745 78 L CB -1.851 40.284 42.059 0.126 0.000 0.894 78 L HN 0.562 nan 8.230 nan 0.000 0.432 79 H N -3.544 115.552 119.070 0.043 0.000 2.421 79 H HA -0.067 4.497 4.556 0.012 0.000 0.298 79 H C 1.887 177.237 175.328 0.035 0.000 1.087 79 H CA 1.251 57.325 56.048 0.043 0.000 1.330 79 H CB -0.805 28.987 29.762 0.050 0.000 1.388 79 H HN 0.196 nan 8.280 nan 0.000 0.526 80 V N 0.823 120.479 119.914 -0.429 0.000 2.283 80 V HA -0.276 3.851 4.120 0.012 0.000 0.243 80 V C 2.768 178.802 176.094 -0.101 0.000 1.039 80 V CA 1.490 63.616 62.300 -0.290 0.000 1.016 80 V CB -0.640 30.998 31.823 -0.308 0.000 0.650 80 V HN 0.729 nan 8.190 nan 0.000 0.449 81 C N 0.991 120.256 119.300 -0.059 0.000 2.382 81 C HA -0.251 4.216 4.460 0.012 0.000 0.274 81 C C 2.876 177.875 174.990 0.016 0.000 1.180 81 C CA 1.209 60.223 59.018 -0.007 0.000 1.799 81 C CB -1.779 25.969 27.740 0.014 0.000 2.094 81 C HN 0.718 nan 8.230 nan 0.000 0.468 82 G N -0.222 108.591 108.800 0.023 0.000 2.408 82 G HA2 0.026 3.993 3.960 0.012 0.000 0.217 82 G HA3 0.026 3.993 3.960 0.012 0.000 0.217 82 G C 1.837 176.760 174.900 0.039 0.000 1.150 82 G CA 0.992 46.119 45.100 0.044 0.000 0.776 82 G HN 0.671 nan 8.290 nan 0.000 0.542 83 A N 0.622 123.452 122.820 0.016 0.000 1.930 83 A HA 0.068 4.395 4.320 0.012 0.000 0.217 83 A C 2.446 180.049 177.584 0.031 0.000 1.175 83 A CA 1.627 53.675 52.037 0.018 0.000 0.627 83 A CB -0.335 18.660 19.000 -0.008 0.000 0.815 83 A HN 0.378 nan 8.150 nan 0.000 0.443 84 M N 0.490 120.104 119.600 0.023 0.000 2.065 84 M HA -0.184 4.303 4.480 0.012 0.000 0.259 84 M C 2.532 178.893 176.300 0.102 0.000 1.069 84 M CA 2.040 57.364 55.300 0.040 0.000 1.110 84 M CB -0.638 31.971 32.600 0.015 0.000 1.328 84 M HN 0.623 nan 8.290 nan 0.000 0.405 85 S N -0.088 115.681 115.700 0.115 0.000 2.387 85 S HA -0.258 4.219 4.470 0.012 0.000 0.230 85 S C 1.803 176.497 174.600 0.157 0.000 1.035 85 S CA 1.488 59.792 58.200 0.175 0.000 1.014 85 S CB -0.696 62.575 63.200 0.118 0.000 0.836 85 S HN 0.529 nan 8.310 nan 0.000 0.466 86 Q N 1.148 121.009 119.800 0.102 0.000 2.167 86 Q HA -0.001 4.346 4.340 0.012 0.000 0.202 86 Q C 2.301 178.362 176.000 0.101 0.000 0.970 86 Q CA 1.195 57.044 55.803 0.078 0.000 0.855 86 Q CB -0.598 28.174 28.738 0.055 0.000 0.911 86 Q HN 0.733 nan 8.270 nan 0.000 0.438 87 G N 0.410 109.284 108.800 0.123 0.000 2.414 87 G HA2 -0.273 3.694 3.960 0.012 0.000 0.215 87 G HA3 -0.273 3.694 3.960 0.012 0.000 0.215 87 G C 1.088 176.153 174.900 0.274 0.000 1.188 87 G CA 0.493 45.682 45.100 0.148 0.000 0.783 87 G HN 0.356 nan 8.290 nan 0.000 0.537 88 F N 2.263 122.275 119.950 0.103 0.000 2.015 88 F HA -0.141 4.394 4.527 0.012 0.000 0.297 88 F C 2.640 178.524 175.800 0.139 0.000 1.141 88 F CA 1.334 59.422 58.000 0.146 0.000 1.192 88 F CB -0.851 38.206 39.000 0.095 0.000 0.957 88 F HN 0.126 nan 8.300 nan 0.000 0.491 89 I N -0.109 120.431 120.570 -0.051 0.000 2.286 89 I HA -0.202 3.975 4.170 0.012 0.000 0.248 89 I C 2.637 178.702 176.117 -0.087 0.000 1.115 89 I CA 1.412 62.571 61.300 -0.235 0.000 1.392 89 I CB -1.644 36.256 38.000 -0.167 0.000 1.065 89 I HN 0.316 nan 8.210 nan 0.000 0.418 90 G N 0.154 108.969 108.800 0.026 0.000 2.408 90 G HA2 -0.286 3.681 3.960 0.012 0.000 0.215 90 G HA3 -0.286 3.681 3.960 0.012 0.000 0.215 90 G C 1.624 176.583 174.900 0.097 0.000 1.156 90 G CA 0.203 45.329 45.100 0.042 0.000 0.793 90 G HN 0.332 nan 8.290 nan 0.000 0.535 91 Y N 1.213 121.535 120.300 0.036 0.000 2.193 91 Y HA -0.138 4.419 4.550 0.012 0.000 0.285 91 Y C 2.625 178.552 175.900 0.045 0.000 1.166 91 Y CA 1.577 59.711 58.100 0.056 0.000 1.181 91 Y CB -0.291 38.234 38.460 0.108 0.000 0.976 91 Y HN 0.177 nan 8.280 nan 0.000 0.520 92 M N -0.484 118.974 119.600 -0.236 0.000 2.062 92 M HA -0.229 4.258 4.480 0.012 0.000 0.259 92 M C 2.198 178.374 176.300 -0.206 0.000 1.076 92 M CA 2.257 57.360 55.300 -0.327 0.000 1.122 92 M CB -0.348 32.056 32.600 -0.327 0.000 1.312 92 M HN 0.265 nan 8.290 nan 0.000 0.412 93 M N -1.530 117.985 119.600 -0.141 0.000 2.539 93 M HA -0.103 4.384 4.480 0.012 0.000 0.261 93 M C 1.901 178.158 176.300 -0.071 0.000 1.069 93 M CA 0.961 56.205 55.300 -0.093 0.000 1.081 93 M CB -0.706 31.852 32.600 -0.070 0.000 1.412 93 M HN 0.142 nan 8.290 nan 0.000 0.482 94 S N 0.199 115.858 115.700 -0.067 0.000 2.441 94 S HA -0.056 4.421 4.470 0.012 0.000 0.224 94 S C 1.904 176.480 174.600 -0.039 0.000 1.043 94 S CA 0.647 58.826 58.200 -0.035 0.000 0.948 94 S CB 0.085 63.306 63.200 0.035 0.000 0.810 94 S HN 0.609 nan 8.310 nan 0.000 0.504 95 Q N 0.136 119.898 119.800 -0.063 0.000 2.269 95 Q HA 0.173 4.520 4.340 0.012 0.000 0.201 95 Q C 1.893 177.862 176.000 -0.050 0.000 0.946 95 Q CA 0.932 56.711 55.803 -0.039 0.000 0.877 95 Q CB -0.178 28.512 28.738 -0.080 0.000 0.963 95 Q HN 0.521 nan 8.270 nan 0.000 0.472 96 A N 0.671 123.448 122.820 -0.072 0.000 1.843 96 A HA -0.113 4.214 4.320 0.012 0.000 0.213 96 A C 1.979 179.553 177.584 -0.018 0.000 1.202 96 A CA 1.160 53.165 52.037 -0.054 0.000 0.607 96 A CB -0.616 18.343 19.000 -0.069 0.000 0.847 96 A HN 0.471 nan 8.150 nan 0.000 0.445 97 M N 0.585 120.179 119.600 -0.010 0.000 2.226 97 M HA -0.249 4.238 4.480 0.012 0.000 0.257 97 M C 1.420 177.755 176.300 0.058 0.000 1.070 97 M CA 2.437 57.767 55.300 0.050 0.000 1.087 97 M CB -0.942 31.645 32.600 -0.021 0.000 1.278 97 M HN 0.437 nan 8.290 nan 0.000 0.426 98 D N -0.056 120.293 120.400 -0.086 0.000 2.192 98 D HA -0.214 4.433 4.640 0.012 0.000 0.189 98 D C 1.673 177.992 176.300 0.031 0.000 1.007 98 D CA 1.718 55.666 54.000 -0.086 0.000 0.859 98 D CB -0.681 40.076 40.800 -0.071 0.000 0.936 98 D HN 0.455 nan 8.370 nan 0.000 0.447 99 N N -0.295 118.412 118.700 0.012 0.000 2.348 99 N HA -0.112 4.635 4.740 0.012 0.000 0.185 99 N C 1.581 177.077 175.510 -0.023 0.000 1.019 99 N CA 0.270 53.321 53.050 0.001 0.000 0.880 99 N CB 0.064 38.542 38.487 -0.015 0.000 0.965 99 N HN 0.164 nan 8.380 nan 0.000 0.437 100 V N -1.010 118.883 119.914 -0.034 0.000 3.621 100 V HA 0.140 4.267 4.120 0.012 0.000 0.263 100 V C 1.353 177.217 176.094 -0.385 0.000 1.272 100 V CA 0.168 62.333 62.300 -0.225 0.000 1.080 100 V CB -0.299 31.340 31.823 -0.306 0.000 0.816 100 V HN -0.095 nan 8.190 nan 0.000 0.451 101 F N 0.290 120.069 119.950 -0.285 0.000 2.010 101 F HA -0.198 4.336 4.527 0.011 0.000 0.296 101 F C 2.743 178.482 175.800 -0.102 0.000 1.146 101 F CA 2.540 60.464 58.000 -0.126 0.000 1.181 101 F CB -1.448 37.536 39.000 -0.027 0.000 0.965 101 F HN 0.308 nan 8.300 nan 0.000 0.480 102 C N 0.337 119.709 119.300 0.119 0.000 2.353 102 C HA -0.338 4.130 4.460 0.012 0.000 0.272 102 C C 3.100 178.080 174.990 -0.016 0.000 1.165 102 C CA 1.658 60.702 59.018 0.044 0.000 1.786 102 C CB -1.551 26.208 27.740 0.031 0.000 2.071 102 C HN 0.561 nan 8.230 nan 0.000 0.451 103 A N 0.050 122.827 122.820 -0.071 0.000 1.873 103 A HA -0.232 4.095 4.320 0.012 0.000 0.218 103 A C 1.912 179.435 177.584 -0.101 0.000 1.193 103 A CA 2.082 54.061 52.037 -0.097 0.000 0.629 103 A CB -0.999 17.916 19.000 -0.142 0.000 0.826 103 A HN 0.848 nan 8.150 nan 0.000 0.447 104 N N 0.040 118.636 118.700 -0.173 0.000 2.567 104 N HA -0.084 4.663 4.740 0.012 0.000 0.195 104 N C -0.139 175.362 175.510 -0.014 0.000 1.242 104 N CA 0.415 53.407 53.050 -0.097 0.000 0.884 104 N CB -0.158 38.259 38.487 -0.116 0.000 1.007 104 N HN 0.427 nan 8.380 nan 0.000 0.450 105 N N 1.269 119.963 118.700 -0.010 0.000 2.778 105 N HA -0.218 4.529 4.740 0.012 0.000 0.249 105 N C -0.222 175.322 175.510 0.057 0.000 1.069 105 N CA 0.790 53.855 53.050 0.025 0.000 0.831 105 N CB -0.977 37.524 38.487 0.022 0.000 1.142 105 N HN 0.556 nan 8.380 nan 0.000 0.573 106 E N 1.281 121.524 120.200 0.072 0.000 1.852 106 E HA 0.146 4.503 4.350 0.012 0.000 0.276 106 E C -2.461 174.275 176.600 0.226 0.000 1.163 106 E CA -1.566 54.913 56.400 0.132 0.000 1.117 106 E CB 0.321 30.085 29.700 0.108 0.000 1.124 106 E HN 0.131 nan 8.360 nan 0.000 0.458 107 P HA 0.212 nan 4.420 nan 0.000 0.284 107 P C -0.946 176.458 177.300 0.174 0.000 1.343 107 P CA -0.028 63.169 63.100 0.162 0.000 0.826 107 P CB 1.519 33.275 31.700 0.093 0.000 0.956 108 A N 4.032 126.976 122.820 0.208 0.000 3.434 108 A HA 0.759 5.086 4.320 0.012 0.000 0.247 108 A C -1.072 176.494 177.584 -0.029 0.000 1.075 108 A CA -0.451 51.681 52.037 0.158 0.000 0.737 108 A CB 0.578 19.811 19.000 0.389 0.000 1.412 108 A HN 0.512 nan 8.150 nan 0.000 0.691 109 N N -0.508 118.140 118.700 -0.086 0.000 2.399 109 N HA 0.549 5.296 4.740 0.012 0.000 0.280 109 N C -1.314 174.054 175.510 -0.237 0.000 1.008 109 N CA -0.375 52.602 53.050 -0.121 0.000 0.894 109 N CB 1.190 39.660 38.487 -0.027 0.000 1.273 109 N HN 0.728 nan 8.380 nan 0.000 0.486 110 C N 2.384 121.544 119.300 -0.234 0.000 2.642 110 C HA 0.765 5.232 4.460 0.012 0.000 0.344 110 C C -0.876 174.041 174.990 -0.121 0.000 1.110 110 C CA -0.424 58.455 59.018 -0.232 0.000 1.298 110 C CB 0.061 27.576 27.740 -0.376 0.000 1.827 110 C HN 0.699 nan 8.230 nan 0.000 0.467 111 V N 3.167 123.036 119.914 -0.075 0.000 2.962 111 V HA 0.761 4.888 4.120 0.012 0.000 0.313 111 V C -0.105 175.977 176.094 -0.020 0.000 1.099 111 V CA -0.289 61.989 62.300 -0.037 0.000 0.971 111 V CB 1.714 33.525 31.823 -0.021 0.000 1.028 111 V HN 0.727 nan 8.190 nan 0.000 0.430 112 T N 2.637 117.190 114.554 -0.002 0.000 2.733 112 T HA 0.383 4.740 4.350 0.012 0.000 0.294 112 T C -0.194 174.515 174.700 0.015 0.000 0.956 112 T CA -0.020 62.087 62.100 0.011 0.000 0.987 112 T CB 0.280 69.165 68.868 0.028 0.000 0.920 112 T HN 0.942 nan 8.240 nan 0.000 0.470 113 C N 4.487 123.795 119.300 0.014 0.000 2.265 113 C HA 0.486 4.953 4.460 0.012 0.000 0.332 113 C C 1.082 176.086 174.990 0.023 0.000 1.248 113 C CA -1.392 57.635 59.018 0.016 0.000 1.727 113 C CB -0.769 26.979 27.740 0.014 0.000 2.348 113 C HN 0.837 nan 8.230 nan 0.000 0.519 114 V N 4.975 124.904 119.914 0.025 0.000 2.788 114 V HA 0.347 4.474 4.120 0.012 0.000 0.307 114 V C 0.165 176.278 176.094 0.032 0.000 1.069 114 V CA 1.161 63.479 62.300 0.030 0.000 1.173 114 V CB 0.718 32.560 31.823 0.031 0.000 0.925 114 V HN 0.924 nan 8.190 nan 0.000 0.492 115 T N 6.516 121.092 114.554 0.037 0.000 2.841 115 T HA 0.501 4.858 4.350 0.012 0.000 0.283 115 T C -0.651 174.078 174.700 0.047 0.000 1.000 115 T CA -0.404 61.721 62.100 0.041 0.000 0.977 115 T CB 1.516 70.409 68.868 0.041 0.000 0.979 115 T HN 0.882 nan 8.240 nan 0.000 0.446 116 Q N 1.175 121.006 119.800 0.051 0.000 2.312 116 Q HA 0.556 4.903 4.340 0.012 0.000 0.263 116 Q C -0.782 175.252 176.000 0.056 0.000 0.995 116 Q CA -0.710 55.127 55.803 0.057 0.000 0.853 116 Q CB 1.832 30.604 28.738 0.058 0.000 1.300 116 Q HN 0.498 nan 8.270 nan 0.000 0.448 117 T N 2.982 117.570 114.554 0.055 0.000 2.809 117 T HA 0.361 4.718 4.350 0.012 0.000 0.296 117 T C -0.098 174.633 174.700 0.052 0.000 1.015 117 T CA -0.598 61.531 62.100 0.049 0.000 0.954 117 T CB 0.311 69.203 68.868 0.041 0.000 0.950 117 T HN 0.357 nan 8.240 nan 0.000 0.450 118 L N 4.372 125.624 121.223 0.048 0.000 2.499 118 L HA 0.392 4.740 4.340 0.012 0.000 0.273 118 L C 0.676 177.577 176.870 0.052 0.000 1.195 118 L CA -0.120 54.749 54.840 0.048 0.000 0.882 118 L CB 0.031 42.114 42.059 0.040 0.000 1.133 118 L HN 0.430 nan 8.230 nan 0.000 0.483 119 V N -0.673 119.284 119.914 0.071 0.000 3.156 119 V HA 0.599 4.726 4.120 0.012 0.000 0.311 119 V C -1.024 175.136 176.094 0.110 0.000 1.208 119 V CA -0.959 61.396 62.300 0.090 0.000 1.063 119 V CB 2.241 34.136 31.823 0.120 0.000 1.098 119 V HN 0.593 nan 8.190 nan 0.000 0.452 120 D N 1.330 121.812 120.400 0.136 0.000 2.349 120 D HA 0.555 5.202 4.640 0.012 0.000 0.232 120 D C -1.792 174.632 176.300 0.206 0.000 1.071 120 D CA -2.312 51.763 54.000 0.125 0.000 0.832 120 D CB 2.136 42.986 40.800 0.084 0.000 1.086 120 D HN 0.401 nan 8.370 nan 0.000 0.504 121 P HA -0.107 nan 4.420 nan 0.000 0.231 121 P C 0.534 177.856 177.300 0.036 0.000 1.158 121 P CA 0.736 63.796 63.100 -0.068 0.000 0.763 121 P CB 0.300 31.884 31.700 -0.193 0.000 0.805 122 K N -0.785 119.673 120.400 0.098 0.000 2.379 122 K HA 0.042 4.369 4.320 0.012 0.000 0.194 122 K C 0.613 177.305 176.600 0.154 0.000 1.031 122 K CA -0.035 56.309 56.287 0.096 0.000 1.037 122 K CB -0.483 32.047 32.500 0.051 0.000 0.824 122 K HN 0.189 nan 8.250 nan 0.000 0.516 123 D N 3.079 123.605 120.400 0.210 0.000 2.570 123 D HA -0.102 4.545 4.640 0.012 0.000 0.243 123 D C 1.051 177.439 176.300 0.148 0.000 1.171 123 D CA 0.350 54.441 54.000 0.152 0.000 0.879 123 D CB 0.930 41.788 40.800 0.096 0.000 1.143 123 D HN 0.172 nan 8.370 nan 0.000 0.511 124 Q N 3.460 123.303 119.800 0.072 0.000 2.515 124 Q HA -0.128 4.219 4.340 0.012 0.000 0.215 124 Q C 1.491 177.505 176.000 0.023 0.000 0.983 124 Q CA 1.581 57.419 55.803 0.059 0.000 0.905 124 Q CB -0.193 28.567 28.738 0.035 0.000 0.961 124 Q HN 0.404 nan 8.270 nan 0.000 0.503 125 A N -0.237 122.547 122.820 -0.061 0.000 2.121 125 A HA -0.003 4.324 4.320 0.012 0.000 0.218 125 A C 1.228 178.687 177.584 -0.209 0.000 1.154 125 A CA 0.722 52.655 52.037 -0.174 0.000 0.679 125 A CB -0.627 18.192 19.000 -0.301 0.000 0.795 125 A HN 0.446 nan 8.150 nan 0.000 0.458 126 F N 0.295 120.248 119.950 0.005 0.000 2.710 126 F HA 0.045 4.579 4.527 0.012 0.000 0.298 126 F C 1.508 177.310 175.800 0.003 0.000 1.137 126 F CA 1.459 59.461 58.000 0.002 0.000 1.444 126 F CB 0.236 39.234 39.000 -0.004 0.000 1.111 126 F HN 0.244 nan 8.300 nan 0.000 0.580 127 T N -3.045 111.604 114.554 0.159 0.000 3.533 127 T HA 0.226 4.583 4.350 0.012 0.000 0.275 127 T C -0.038 174.699 174.700 0.061 0.000 1.000 127 T CA -0.492 61.668 62.100 0.099 0.000 1.015 127 T CB -0.593 68.327 68.868 0.087 0.000 1.153 127 T HN 0.271 nan 8.240 nan 0.000 0.504 128 N N 0.979 119.706 118.700 0.046 0.000 3.161 128 N HA 0.119 4.866 4.740 0.012 0.000 0.174 128 N C -3.259 172.262 175.510 0.018 0.000 1.308 128 N CA -0.602 52.466 53.050 0.031 0.000 1.294 128 N CB 0.922 39.425 38.487 0.026 0.000 1.642 128 N HN 0.089 nan 8.380 nan 0.000 0.624 129 P HA 0.008 nan 4.420 nan 0.000 0.263 129 P C 0.434 177.755 177.300 0.035 0.000 1.175 129 P CA 0.720 63.829 63.100 0.014 0.000 0.761 129 P CB 0.766 32.481 31.700 0.026 0.000 0.794 130 T N -1.226 113.340 114.554 0.021 0.000 3.252 130 T HA 0.133 4.490 4.350 0.012 0.000 0.295 130 T C 0.064 174.782 174.700 0.030 0.000 0.897 130 T CA -0.502 61.625 62.100 0.044 0.000 0.905 130 T CB -0.155 68.729 68.868 0.026 0.000 1.202 130 T HN 0.368 nan 8.240 nan 0.000 0.592 131 K N 3.169 123.574 120.400 0.010 0.000 2.293 131 K HA 0.508 4.835 4.320 0.012 0.000 0.267 131 K C -2.876 173.721 176.600 -0.005 0.000 1.010 131 K CA -2.239 54.044 56.287 -0.007 0.000 0.875 131 K CB 1.373 33.857 32.500 -0.027 0.000 1.106 131 K HN -0.054 nan 8.250 nan 0.000 0.450 132 P HA -0.077 nan 4.420 nan 0.000 0.264 132 P C -0.268 176.976 177.300 -0.094 0.000 1.193 132 P CA -0.140 62.925 63.100 -0.058 0.000 0.763 132 P CB 1.571 33.203 31.700 -0.112 0.000 0.810 133 V N 2.741 122.591 119.914 -0.106 0.000 3.110 133 V HA 0.219 4.346 4.120 0.012 0.000 0.233 133 V C 1.091 177.107 176.094 -0.130 0.000 1.550 133 V CA 0.967 63.209 62.300 -0.097 0.000 1.186 133 V CB 0.310 32.106 31.823 -0.045 0.000 1.052 133 V HN 0.660 nan 8.190 nan 0.000 0.452 134 G N 2.594 111.305 108.800 -0.148 0.000 2.530 134 G HA2 0.388 4.355 3.960 0.012 0.000 0.313 134 G HA3 0.388 4.355 3.960 0.012 0.000 0.313 134 G C 0.118 174.815 174.900 -0.337 0.000 0.971 134 G CA -0.289 44.698 45.100 -0.187 0.000 1.237 134 G HN 0.642 nan 8.290 nan 0.000 0.446 135 R N 2.017 122.346 120.500 -0.285 0.000 2.474 135 R HA -0.055 4.292 4.340 0.012 0.000 0.290 135 R C -0.610 175.499 176.300 -0.318 0.000 0.918 135 R CA -0.300 55.616 56.100 -0.308 0.000 1.130 135 R CB -0.606 29.644 30.300 -0.083 0.000 0.881 135 R HN 0.295 nan 8.270 nan 0.000 0.416 136 F N 3.984 123.855 119.950 -0.132 0.000 2.413 136 F HA -0.047 4.487 4.527 0.011 0.000 0.416 136 F C 0.551 176.296 175.800 -0.093 0.000 0.949 136 F CA 1.332 59.266 58.000 -0.110 0.000 1.162 136 F CB -0.613 38.379 39.000 -0.014 0.000 0.897 136 F HN 0.656 nan 8.300 nan 0.000 0.540 163 R N 0.799 121.476 120.500 0.295 0.000 2.234 163 R HA 0.589 4.936 4.340 0.012 0.000 0.102 163 R C -0.594 175.822 176.300 0.194 0.000 0.560 163 R CA -0.015 56.075 56.100 -0.016 0.000 1.847 163 R CB -0.145 29.958 30.300 -0.330 0.000 0.534 163 R HN 0.119 nan 8.270 nan 0.000 0.684 164 V N 0.841 120.801 119.914 0.076 0.000 2.817 164 V HA 0.239 4.366 4.120 0.012 0.000 0.303 164 V C -1.045 175.082 176.094 0.056 0.000 1.151 164 V CA -0.884 61.443 62.300 0.045 0.000 0.929 164 V CB 1.804 33.596 31.823 -0.050 0.000 1.030 164 V HN 0.500 nan 8.190 nan 0.000 0.427 165 V N 4.207 124.162 119.914 0.069 0.000 2.448 165 V HA 0.955 5.082 4.120 0.012 0.000 0.295 165 V C -0.324 175.785 176.094 0.025 0.000 1.025 165 V CA -0.487 61.853 62.300 0.067 0.000 0.859 165 V CB 1.713 33.620 31.823 0.142 0.000 0.988 165 V HN 1.207 nan 8.190 nan 0.000 0.431 166 V N 2.892 122.812 119.914 0.010 0.000 2.881 166 V HA 0.805 4.933 4.120 0.012 0.000 0.316 166 V C -2.630 173.444 176.094 -0.032 0.000 1.070 166 V CA -2.813 59.487 62.300 0.000 0.000 0.976 166 V CB 1.456 33.282 31.823 0.006 0.000 1.038 166 V HN 0.802 nan 8.190 nan 0.000 0.446 167 P HA 0.019 nan 4.420 nan 0.000 0.259 167 P C -0.353 176.826 177.300 -0.201 0.000 1.163 167 P CA 0.821 63.807 63.100 -0.191 0.000 0.760 167 P CB 0.335 31.832 31.700 -0.338 0.000 0.762 168 S N 4.551 120.140 115.700 -0.185 0.000 2.475 168 S HA 0.457 4.934 4.470 0.012 0.000 0.249 168 S C -2.395 172.086 174.600 -0.198 0.000 1.298 168 S CA -1.789 56.315 58.200 -0.161 0.000 1.125 168 S CB -0.374 62.772 63.200 -0.090 0.000 1.054 168 S HN 0.135 nan 8.310 nan 0.000 0.484 169 P HA 0.289 nan 4.420 nan 0.000 0.276 169 P C -0.496 176.744 177.300 -0.100 0.000 1.252 169 P CA -0.695 62.270 63.100 -0.225 0.000 0.802 169 P CB 0.485 31.993 31.700 -0.320 0.000 1.035 170 R N 1.697 122.165 120.500 -0.052 0.000 2.490 170 R HA 0.274 4.621 4.340 0.012 0.000 0.280 170 R C -2.205 174.090 176.300 -0.007 0.000 1.077 170 R CA -1.482 54.604 56.100 -0.023 0.000 1.065 170 R CB -0.302 29.993 30.300 -0.009 0.000 1.003 170 R HN 0.337 nan 8.270 nan 0.000 0.470 171 P HA 0.080 nan 4.420 nan 0.000 0.282 171 P C -0.135 177.171 177.300 0.011 0.000 1.262 171 P CA -0.079 63.025 63.100 0.007 0.000 0.773 171 P CB 0.853 32.556 31.700 0.005 0.000 0.879 172 L N 1.482 122.716 121.223 0.018 0.000 2.221 172 L HA 0.232 4.580 4.340 0.012 0.000 0.202 172 L C 1.013 177.888 176.870 0.009 0.000 1.074 172 L CA 0.910 55.759 54.840 0.015 0.000 0.795 172 L CB 0.094 42.166 42.059 0.022 0.000 0.960 172 L HN 0.427 nan 8.230 nan 0.000 0.458 173 E N 0.083 120.293 120.200 0.016 0.000 2.343 173 E HA 0.297 4.655 4.350 0.012 0.000 0.286 173 E C -1.434 175.186 176.600 0.034 0.000 0.915 173 E CA -0.540 55.869 56.400 0.015 0.000 0.784 173 E CB 2.161 31.872 29.700 0.019 0.000 1.251 173 E HN -0.035 nan 8.360 nan 0.000 0.407 174 I N 5.057 125.652 120.570 0.042 0.000 2.363 174 I HA 0.028 4.205 4.170 0.012 0.000 0.292 174 I C 1.261 177.435 176.117 0.095 0.000 1.075 174 I CA 0.113 61.456 61.300 0.071 0.000 1.333 174 I CB 1.281 39.334 38.000 0.089 0.000 1.415 174 I HN 0.561 nan 8.210 nan 0.000 0.502 175 V N 5.513 125.473 119.914 0.077 0.000 2.568 175 V HA -0.222 3.905 4.120 0.012 0.000 0.253 175 V C 1.769 177.916 176.094 0.088 0.000 1.072 175 V CA 1.725 64.071 62.300 0.077 0.000 1.084 175 V CB -0.535 31.323 31.823 0.059 0.000 0.676 175 V HN 0.737 nan 8.190 nan 0.000 0.469 176 E N -1.819 118.436 120.200 0.091 0.000 2.447 176 E HA -0.003 4.354 4.350 0.012 0.000 0.195 176 E C 1.458 178.110 176.600 0.087 0.000 1.028 176 E CA 0.019 56.463 56.400 0.073 0.000 0.876 176 E CB -0.349 29.381 29.700 0.051 0.000 0.885 176 E HN 0.624 nan 8.360 nan 0.000 0.500 177 Y N 1.144 121.458 120.300 0.023 0.000 2.244 177 Y HA -0.418 4.141 4.550 0.015 0.000 0.217 177 Y C 2.105 178.020 175.900 0.024 0.000 1.315 177 Y CA 2.468 60.583 58.100 0.025 0.000 0.957 177 Y CB -1.136 37.340 38.460 0.026 0.000 0.746 177 Y HN 0.135 nan 8.280 nan 0.000 0.545 178 G N -1.348 107.191 108.800 -0.435 0.000 2.471 178 G HA2 -0.098 3.869 3.960 0.012 0.000 0.219 178 G HA3 -0.098 3.869 3.960 0.012 0.000 0.219 178 G C 1.623 176.369 174.900 -0.255 0.000 1.125 178 G CA 1.104 45.908 45.100 -0.493 0.000 0.775 178 G HN 0.474 nan 8.290 nan 0.000 0.548 179 V N 0.947 120.776 119.914 -0.141 0.000 2.379 179 V HA -0.012 4.115 4.120 0.012 0.000 0.243 179 V C 2.740 178.789 176.094 -0.075 0.000 1.035 179 V CA 0.927 63.178 62.300 -0.082 0.000 1.035 179 V CB -0.265 31.535 31.823 -0.038 0.000 0.673 179 V HN 0.359 nan 8.190 nan 0.000 0.457 180 I N 0.636 121.169 120.570 -0.061 0.000 2.151 180 I HA -0.330 3.847 4.170 0.012 0.000 0.243 180 I C 2.593 178.682 176.117 -0.046 0.000 1.080 180 I CA 2.198 63.483 61.300 -0.026 0.000 1.339 180 I CB -0.504 37.512 38.000 0.027 0.000 1.039 180 I HN 0.324 nan 8.210 nan 0.000 0.409 181 K N 1.217 121.535 120.400 -0.138 0.000 2.057 181 K HA -0.147 4.180 4.320 0.012 0.000 0.207 181 K C 1.892 178.445 176.600 -0.080 0.000 1.049 181 K CA 2.146 58.359 56.287 -0.124 0.000 0.931 181 K CB -0.594 31.715 32.500 -0.318 0.000 0.714 181 K HN 0.217 nan 8.250 nan 0.000 0.440 182 T N 1.571 116.063 114.554 -0.104 0.000 2.622 182 T HA -0.127 4.230 4.350 0.012 0.000 0.266 182 T C 1.789 176.473 174.700 -0.027 0.000 1.047 182 T CA 1.787 63.851 62.100 -0.061 0.000 1.159 182 T CB -0.435 68.394 68.868 -0.064 0.000 0.863 182 T HN 0.144 nan 8.240 nan 0.000 0.422 183 L N 0.976 122.184 121.223 -0.024 0.000 2.089 183 L HA -0.150 4.198 4.340 0.012 0.000 0.213 183 L C 2.453 179.331 176.870 0.014 0.000 1.079 183 L CA 1.506 56.344 54.840 -0.004 0.000 0.758 183 L CB -0.737 41.320 42.059 -0.004 0.000 0.891 183 L HN 0.457 nan 8.230 nan 0.000 0.433 184 I N -4.783 115.798 120.570 0.018 0.000 3.226 184 I HA -0.029 4.148 4.170 0.012 0.000 0.277 184 I C 1.491 177.630 176.117 0.038 0.000 1.243 184 I CA 0.681 62.006 61.300 0.041 0.000 1.459 184 I CB -0.379 37.657 38.000 0.059 0.000 1.093 184 I HN 0.025 nan 8.210 nan 0.000 0.453 185 D N 2.112 122.524 120.400 0.019 0.000 2.219 185 D HA -0.098 4.549 4.640 0.012 0.000 0.205 185 D C 1.134 177.446 176.300 0.021 0.000 0.970 185 D CA 1.058 55.069 54.000 0.019 0.000 0.851 185 D CB -0.243 40.559 40.800 0.004 0.000 0.943 185 D HN 0.586 nan 8.370 nan 0.000 0.488 186 N N 0.512 119.225 118.700 0.021 0.000 2.279 186 N HA -0.009 4.738 4.740 0.012 0.000 0.226 186 N C 0.031 175.565 175.510 0.040 0.000 1.126 186 N CA -0.079 52.986 53.050 0.025 0.000 0.846 186 N CB 0.599 39.096 38.487 0.017 0.000 1.050 186 N HN -0.003 nan 8.380 nan 0.000 0.502 187 N N 0.285 119.016 118.700 0.053 0.000 2.778 187 N HA -0.185 4.562 4.740 0.012 0.000 0.249 187 N C -0.812 174.758 175.510 0.099 0.000 1.069 187 N CA 0.283 53.383 53.050 0.083 0.000 0.831 187 N CB -1.441 37.097 38.487 0.086 0.000 1.142 187 N HN -0.033 nan 8.380 nan 0.000 0.573 188 V N 1.195 121.146 119.914 0.062 0.000 2.617 188 V HA -0.010 4.118 4.120 0.012 0.000 0.304 188 V C 0.960 177.086 176.094 0.053 0.000 1.040 188 V CA 0.069 62.393 62.300 0.039 0.000 1.149 188 V CB 0.750 32.580 31.823 0.012 0.000 0.914 188 V HN 0.323 nan 8.190 nan 0.000 0.487 189 L N 8.088 129.330 121.223 0.032 0.000 2.401 189 L HA 0.349 4.696 4.340 0.012 0.000 0.283 189 L C -0.014 176.857 176.870 0.002 0.000 1.151 189 L CA 0.203 55.069 54.840 0.042 0.000 0.942 189 L CB 0.510 42.586 42.059 0.028 0.000 1.283 189 L HN 0.479 nan 8.230 nan 0.000 0.442 190 V N 7.393 127.321 119.914 0.023 0.000 2.488 190 V HA 0.324 4.451 4.120 0.012 0.000 0.277 190 V C 0.306 176.406 176.094 0.010 0.000 1.046 190 V CA -0.293 62.013 62.300 0.011 0.000 0.986 190 V CB 0.968 32.803 31.823 0.019 0.000 0.989 190 V HN 0.655 nan 8.190 nan 0.000 0.475 191 I N 8.142 128.712 120.570 -0.001 0.000 2.339 191 I HA 0.611 4.788 4.170 0.012 0.000 0.290 191 I C -0.031 176.089 176.117 0.006 0.000 0.994 191 I CA -0.223 61.077 61.300 -0.001 0.000 1.191 191 I CB 1.082 39.075 38.000 -0.012 0.000 1.343 191 I HN 0.912 nan 8.210 nan 0.000 0.458 192 C N 1.248 120.553 119.300 0.009 0.000 3.275 192 C HA 0.541 5.008 4.460 0.012 0.000 0.340 192 C C 0.514 175.513 174.990 0.015 0.000 1.366 192 C CA -0.444 58.584 59.018 0.017 0.000 1.227 192 C CB 1.244 28.999 27.740 0.025 0.000 1.512 192 C HN 0.916 nan 8.230 nan 0.000 0.461 193 T N 0.965 115.532 114.554 0.022 0.000 4.146 193 T HA -0.183 4.174 4.350 0.012 0.000 0.336 193 T C -0.058 174.647 174.700 0.009 0.000 0.762 193 T CA 1.251 63.362 62.100 0.019 0.000 1.914 193 T CB -2.335 66.544 68.868 0.017 0.000 1.897 193 T HN 0.945 nan 8.240 nan 0.000 0.862 194 N N 1.026 119.731 118.700 0.009 0.000 2.458 194 N HA 0.325 5.072 4.740 0.012 0.000 0.258 194 N C 1.565 177.080 175.510 0.008 0.000 1.219 194 N CA 1.514 54.565 53.050 0.001 0.000 0.902 194 N CB 0.832 39.319 38.487 -0.000 0.000 1.076 194 N HN 0.668 nan 8.380 nan 0.000 0.455 195 G N 1.266 110.065 108.800 -0.001 0.000 2.322 195 G HA2 -0.329 3.638 3.960 0.012 0.000 0.264 195 G HA3 -0.329 3.638 3.960 0.012 0.000 0.264 195 G C 0.762 175.664 174.900 0.003 0.000 0.992 195 G CA 0.988 46.090 45.100 0.003 0.000 0.624 195 G HN 1.345 nan 8.290 nan 0.000 0.543 196 G N -1.744 107.060 108.800 0.007 0.000 2.164 196 G HA2 0.541 4.508 3.960 0.012 0.000 0.154 196 G HA3 0.541 4.508 3.960 0.012 0.000 0.154 196 G C 1.320 176.231 174.900 0.018 0.000 1.014 196 G CA 0.630 45.733 45.100 0.006 0.000 0.683 196 G HN 2.899 nan 8.290 nan 0.000 0.500 197 G N -1.097 107.719 108.800 0.027 0.000 2.539 197 G HA2 0.301 4.268 3.960 0.012 0.000 0.686 197 G HA3 0.301 4.268 3.960 0.012 0.000 0.686 197 G C -0.623 174.308 174.900 0.051 0.000 1.258 197 G CA -0.248 44.876 45.100 0.040 0.000 0.846 197 G HN 1.122 nan 8.290 nan 0.000 0.647 198 I N 2.537 123.145 120.570 0.064 0.000 2.421 198 I HA 0.311 4.488 4.170 0.012 0.000 0.291 198 I C -1.685 174.489 176.117 0.096 0.000 1.089 198 I CA -2.005 59.349 61.300 0.089 0.000 1.354 198 I CB 1.183 39.242 38.000 0.098 0.000 1.413 198 I HN 0.166 nan 8.210 nan 0.000 0.513 199 P HA 0.015 nan 4.420 nan 0.000 0.259 199 P C -0.569 176.790 177.300 0.098 0.000 1.211 199 P CA 0.203 63.361 63.100 0.097 0.000 0.810 199 P CB 0.169 31.929 31.700 0.101 0.000 0.815 200 C N 4.314 123.662 119.300 0.080 0.000 2.656 200 C HA 0.802 5.269 4.460 0.012 0.000 0.404 200 C C 0.161 175.179 174.990 0.047 0.000 1.423 200 C CA -0.183 58.866 59.018 0.053 0.000 1.784 200 C CB 1.962 29.736 27.740 0.057 0.000 2.093 200 C HN 0.497 nan 8.230 nan 0.000 0.492 201 K N 0.757 121.166 120.400 0.016 0.000 2.555 201 K HA 0.484 4.811 4.320 0.012 0.000 0.279 201 K C -0.695 175.907 176.600 0.003 0.000 0.986 201 K CA -0.518 55.778 56.287 0.015 0.000 0.880 201 K CB 1.062 33.564 32.500 0.003 0.000 1.474 201 K HN 0.738 nan 8.250 nan 0.000 0.433 202 R N 0.532 121.036 120.500 0.006 0.000 1.654 202 R HA 0.095 4.442 4.340 0.012 0.000 0.124 202 R C -0.542 175.754 176.300 -0.006 0.000 1.833 202 R CA 0.932 57.035 56.100 0.004 0.000 1.809 202 R CB -0.423 29.885 30.300 0.012 0.000 1.113 202 R HN 0.987 nan 8.270 nan 0.000 0.531 203 E N 1.291 121.488 120.200 -0.004 0.000 5.940 203 E HA -0.292 4.065 4.350 0.012 0.000 0.304 203 E C -0.609 175.987 176.600 -0.006 0.000 1.429 203 E CA 0.699 57.094 56.400 -0.008 0.000 1.225 203 E CB -1.196 28.494 29.700 -0.016 0.000 0.904 203 E HN 0.736 nan 8.360 nan 0.000 0.317 204 N N 2.637 121.336 118.700 -0.002 0.000 2.994 204 N HA -0.212 4.535 4.740 0.012 0.000 0.246 204 N C -1.135 174.376 175.510 0.002 0.000 1.061 204 N CA 1.517 54.566 53.050 -0.001 0.000 0.845 204 N CB -0.884 37.601 38.487 -0.004 0.000 1.119 204 N HN 0.812 nan 8.380 nan 0.000 0.551 205 K N -2.051 118.352 120.400 0.005 0.000 3.898 205 K HA -0.120 4.207 4.320 0.012 0.000 0.282 205 K C -0.921 175.684 176.600 0.008 0.000 1.014 205 K CA 0.917 57.209 56.287 0.008 0.000 0.848 205 K CB -2.080 30.425 32.500 0.008 0.000 1.469 205 K HN 0.641 nan 8.250 nan 0.000 0.446 206 V N 1.770 121.689 119.914 0.008 0.000 2.770 206 V HA 0.319 4.446 4.120 0.012 0.000 0.280 206 V C -0.710 175.390 176.094 0.009 0.000 1.189 206 V CA -0.918 61.387 62.300 0.009 0.000 0.932 206 V CB 1.079 32.905 31.823 0.005 0.000 1.065 206 V HN 0.346 nan 8.190 nan 0.000 0.462 207 I N 6.133 126.713 120.570 0.017 0.000 2.588 207 I HA 0.581 4.758 4.170 0.012 0.000 0.283 207 I C 0.646 176.776 176.117 0.021 0.000 1.119 207 I CA 1.257 62.570 61.300 0.022 0.000 1.419 207 I CB 1.556 39.575 38.000 0.032 0.000 1.394 207 I HN 0.887 nan 8.210 nan 0.000 0.562 208 S N 4.302 120.009 115.700 0.011 0.000 2.536 208 S HA 0.762 5.239 4.470 0.012 0.000 0.271 208 S C -0.379 174.202 174.600 -0.033 0.000 1.134 208 S CA -0.708 57.492 58.200 0.000 0.000 0.897 208 S CB 1.472 64.658 63.200 -0.022 0.000 1.094 208 S HN 0.859 nan 8.310 nan 0.000 0.473 209 G N 1.546 110.311 108.800 -0.059 0.000 2.378 209 G HA2 0.521 4.488 3.960 0.012 0.000 0.255 209 G HA3 0.521 4.488 3.960 0.012 0.000 0.255 209 G C -0.055 174.492 174.900 -0.589 0.000 1.270 209 G CA -0.103 44.810 45.100 -0.313 0.000 0.876 209 G HN 1.594 nan 8.290 nan 0.000 0.521 210 V N 0.105 119.820 119.914 -0.330 0.000 2.628 210 V HA 0.493 4.620 4.120 0.012 0.000 0.306 210 V C -0.689 175.388 176.094 -0.027 0.000 1.045 210 V CA -1.499 60.690 62.300 -0.185 0.000 0.905 210 V CB 2.225 34.029 31.823 -0.031 0.000 0.997 210 V HN 0.497 nan 8.190 nan 0.000 0.436 211 D N 3.438 123.871 120.400 0.056 0.000 2.336 211 D HA 0.732 5.380 4.640 0.012 0.000 0.249 211 D C 0.235 176.672 176.300 0.229 0.000 1.213 211 D CA 0.902 54.996 54.000 0.156 0.000 0.870 211 D CB 1.401 42.279 40.800 0.130 0.000 1.076 211 D HN 1.211 nan 8.370 nan 0.000 0.483 212 A N 1.597 124.505 122.820 0.146 0.000 2.483 212 A HA 0.583 4.910 4.320 0.012 0.000 0.294 212 A C -1.730 175.873 177.584 0.031 0.000 1.077 212 A CA -0.623 51.441 52.037 0.045 0.000 0.633 212 A CB 1.213 20.193 19.000 -0.033 0.000 1.318 212 A HN 0.208 nan 8.150 nan 0.000 0.455 213 V N 1.130 121.034 119.914 -0.016 0.000 2.577 213 V HA 0.344 4.471 4.120 0.012 0.000 0.294 213 V C -0.500 175.577 176.094 -0.028 0.000 1.052 213 V CA -0.129 62.169 62.300 -0.004 0.000 0.891 213 V CB 1.179 33.002 31.823 -0.000 0.000 1.017 213 V HN 0.760 nan 8.190 nan 0.000 0.436 214 I N 2.913 123.472 120.570 -0.018 0.000 3.112 214 I HA 0.080 4.257 4.170 0.012 0.000 0.284 214 I C 0.997 177.097 176.117 -0.029 0.000 1.227 214 I CA 0.394 61.675 61.300 -0.030 0.000 1.369 214 I CB 0.297 38.289 38.000 -0.013 0.000 1.376 214 I HN 0.590 nan 8.210 nan 0.000 0.608 215 D N 4.549 124.929 120.400 -0.033 0.000 2.359 215 D HA -0.041 4.606 4.640 0.012 0.000 0.250 215 D C 1.228 177.513 176.300 -0.026 0.000 1.264 215 D CA -0.058 53.924 54.000 -0.030 0.000 0.911 215 D CB 0.599 41.380 40.800 -0.031 0.000 1.056 215 D HN 0.588 nan 8.370 nan 0.000 0.499 216 K N 4.223 124.608 120.400 -0.026 0.000 2.117 216 K HA -0.286 4.041 4.320 0.012 0.000 0.215 216 K C 0.627 177.207 176.600 -0.034 0.000 1.053 216 K CA 1.846 58.117 56.287 -0.027 0.000 0.935 216 K CB 0.011 32.492 32.500 -0.031 0.000 0.719 216 K HN 0.440 nan 8.250 nan 0.000 0.460 217 D N 0.895 121.271 120.400 -0.039 0.000 2.075 217 D HA -0.119 4.528 4.640 0.012 0.000 0.196 217 D C 2.286 178.562 176.300 -0.041 0.000 0.985 217 D CA 1.603 55.574 54.000 -0.048 0.000 0.834 217 D CB -0.262 40.507 40.800 -0.052 0.000 0.987 217 D HN 0.264 nan 8.370 nan 0.000 0.452 218 L N 1.317 122.523 121.223 -0.028 0.000 1.976 218 L HA -0.288 4.059 4.340 0.012 0.000 0.223 218 L C 2.827 179.689 176.870 -0.014 0.000 1.081 218 L CA 1.635 56.465 54.840 -0.016 0.000 0.784 218 L CB -0.858 41.194 42.059 -0.012 0.000 0.896 218 L HN -0.001 nan 8.230 nan 0.000 0.438 219 A N -0.502 122.310 122.820 -0.014 0.000 1.915 219 A HA -0.336 3.991 4.320 0.012 0.000 0.220 219 A C 2.397 179.974 177.584 -0.012 0.000 1.198 219 A CA 2.914 54.947 52.037 -0.007 0.000 0.647 219 A CB -1.188 17.809 19.000 -0.005 0.000 0.825 219 A HN 0.514 nan 8.150 nan 0.000 0.456 220 T N -2.249 112.288 114.554 -0.029 0.000 3.085 220 T HA -0.000 4.357 4.350 0.012 0.000 0.263 220 T C 1.891 176.547 174.700 -0.073 0.000 1.127 220 T CA 1.688 63.761 62.100 -0.045 0.000 1.103 220 T CB -0.341 68.494 68.868 -0.056 0.000 0.921 220 T HN 0.382 nan 8.240 nan 0.000 0.510 221 S N 0.031 115.697 115.700 -0.058 0.000 2.388 221 S HA 0.085 4.562 4.470 0.012 0.000 0.223 221 S C 1.740 176.361 174.600 0.035 0.000 1.034 221 S CA 0.678 58.855 58.200 -0.038 0.000 0.963 221 S CB -0.411 62.790 63.200 0.003 0.000 0.827 221 S HN 0.487 nan 8.310 nan 0.000 0.481 222 L N 1.743 122.978 121.223 0.021 0.000 2.079 222 L HA 0.001 4.348 4.340 0.012 0.000 0.210 222 L C 2.013 178.894 176.870 0.019 0.000 1.081 222 L CA 1.556 56.409 54.840 0.022 0.000 0.752 222 L CB -0.773 41.291 42.059 0.009 0.000 0.896 222 L HN 0.354 nan 8.230 nan 0.000 0.433 223 L N -0.120 121.117 121.223 0.023 0.000 2.005 223 L HA -0.048 4.299 4.340 0.012 0.000 0.207 223 L C 2.581 179.491 176.870 0.067 0.000 1.072 223 L CA 2.140 57.007 54.840 0.045 0.000 0.744 223 L CB -1.534 40.552 42.059 0.044 0.000 0.895 223 L HN 0.307 nan 8.230 nan 0.000 0.433 224 A N 0.620 123.467 122.820 0.045 0.000 1.859 224 A HA -0.353 3.974 4.320 0.012 0.000 0.218 224 A C 2.305 180.056 177.584 0.278 0.000 1.209 224 A CA 3.038 55.112 52.037 0.062 0.000 0.639 224 A CB -0.907 17.959 19.000 -0.223 0.000 0.835 224 A HN 0.670 nan 8.150 nan 0.000 0.450 225 K N -1.381 119.239 120.400 0.367 0.000 2.057 225 K HA -0.105 4.222 4.320 0.012 0.000 0.207 225 K C 1.849 178.491 176.600 0.070 0.000 1.049 225 K CA 1.966 58.417 56.287 0.273 0.000 0.931 225 K CB -0.969 31.665 32.500 0.223 0.000 0.714 225 K HN 0.335 nan 8.250 nan 0.000 0.440 226 T N 1.908 116.459 114.554 -0.006 0.000 2.580 226 T HA -0.156 4.201 4.350 0.012 0.000 0.265 226 T C 1.675 176.307 174.700 -0.114 0.000 1.063 226 T CA 1.565 63.559 62.100 -0.176 0.000 1.170 226 T CB -0.404 68.265 68.868 -0.331 0.000 0.863 226 T HN 0.096 nan 8.240 nan 0.000 0.418 227 L N 1.560 122.817 121.223 0.056 0.000 2.351 227 L HA -0.011 4.336 4.340 0.012 0.000 0.220 227 L C 0.883 177.863 176.870 0.183 0.000 1.127 227 L CA 1.020 56.013 54.840 0.255 0.000 0.786 227 L CB -1.540 40.662 42.059 0.238 0.000 0.914 227 L HN 0.425 nan 8.230 nan 0.000 0.443 228 N N -1.073 117.708 118.700 0.135 0.000 2.725 228 N HA -0.219 4.528 4.740 0.012 0.000 0.251 228 N C 0.231 175.825 175.510 0.139 0.000 1.031 228 N CA 0.596 53.711 53.050 0.108 0.000 0.720 228 N CB -0.545 37.971 38.487 0.050 0.000 0.930 228 N HN 0.448 nan 8.380 nan 0.000 0.543 229 S N -0.412 115.424 115.700 0.228 0.000 2.576 229 S HA 0.036 4.513 4.470 0.012 0.000 0.272 229 S C 0.806 175.545 174.600 0.232 0.000 1.352 229 S CA 0.231 58.571 58.200 0.232 0.000 1.021 229 S CB 0.662 64.004 63.200 0.235 0.000 0.887 229 S HN 0.278 nan 8.310 nan 0.000 0.542 230 D N 0.769 121.267 120.400 0.164 0.000 2.340 230 D HA 0.226 4.873 4.640 0.012 0.000 0.220 230 D C -0.873 175.266 176.300 -0.269 0.000 1.039 230 D CA 0.802 54.771 54.000 -0.053 0.000 0.866 230 D CB -0.012 40.753 40.800 -0.058 0.000 0.913 230 D HN 0.505 nan 8.370 nan 0.000 0.523 231 Y N -0.489 119.969 120.300 0.262 0.000 2.465 231 Y HA 0.287 4.845 4.550 0.012 0.000 0.323 231 Y C -1.196 174.636 175.900 -0.112 0.000 1.191 231 Y CA -1.323 56.867 58.100 0.149 0.000 1.082 231 Y CB 1.290 39.758 38.460 0.013 0.000 1.334 231 Y HN -0.237 nan 8.280 nan 0.000 0.449 232 L N 4.738 125.783 121.223 -0.296 0.000 2.334 232 L HA 0.843 5.190 4.340 0.012 0.000 0.273 232 L C -1.023 175.704 176.870 -0.238 0.000 1.013 232 L CA -0.810 53.677 54.840 -0.589 0.000 0.816 232 L CB 1.799 43.074 42.059 -1.306 0.000 1.278 232 L HN 0.776 nan 8.230 nan 0.000 0.431 233 M N 5.530 125.009 119.600 -0.201 0.000 2.274 233 M HA 0.498 4.985 4.480 0.012 0.000 0.272 233 M C -2.202 174.020 176.300 -0.131 0.000 1.053 233 M CA -0.268 54.947 55.300 -0.141 0.000 0.978 233 M CB 1.516 34.028 32.600 -0.147 0.000 1.836 233 M HN 0.591 nan 8.290 nan 0.000 0.484 234 I N 5.590 126.091 120.570 -0.114 0.000 2.406 234 I HA 0.429 4.606 4.170 0.012 0.000 0.290 234 I C -1.061 175.002 176.117 -0.090 0.000 0.999 234 I CA -0.610 60.629 61.300 -0.102 0.000 1.124 234 I CB 1.932 39.872 38.000 -0.101 0.000 1.289 234 I HN 0.637 nan 8.210 nan 0.000 0.441 235 L N 6.708 127.883 121.223 -0.079 0.000 2.294 235 L HA 0.485 4.832 4.340 0.012 0.000 0.283 235 L C 0.196 177.028 176.870 -0.063 0.000 1.015 235 L CA -0.432 54.365 54.840 -0.071 0.000 0.831 235 L CB 1.255 43.275 42.059 -0.066 0.000 1.217 235 L HN 0.628 nan 8.230 nan 0.000 0.420 236 T N -2.104 112.413 114.554 -0.063 0.000 2.902 236 T HA 0.121 4.478 4.350 0.012 0.000 0.287 236 T C 1.011 175.684 174.700 -0.046 0.000 1.048 236 T CA -0.447 61.619 62.100 -0.056 0.000 0.941 236 T CB 0.943 69.772 68.868 -0.065 0.000 1.432 236 T HN 0.656 nan 8.240 nan 0.000 0.586 237 D N 0.405 120.781 120.400 -0.040 0.000 2.103 237 D HA -0.105 4.542 4.640 0.012 0.000 0.199 237 D C 1.164 177.444 176.300 -0.033 0.000 0.978 237 D CA 0.838 54.820 54.000 -0.031 0.000 0.829 237 D CB -0.910 39.876 40.800 -0.023 0.000 0.981 237 D HN 0.435 nan 8.370 nan 0.000 0.464 238 V N 0.679 120.566 119.914 -0.044 0.000 2.439 238 V HA 0.245 4.372 4.120 0.012 0.000 0.271 238 V C 0.448 176.515 176.094 -0.045 0.000 1.040 238 V CA -1.195 61.078 62.300 -0.045 0.000 1.002 238 V CB 0.271 32.052 31.823 -0.070 0.000 1.000 238 V HN 0.149 nan 8.190 nan 0.000 0.477 239 L N 7.227 128.431 121.223 -0.032 0.000 2.654 239 L HA 0.298 4.645 4.340 0.012 0.000 0.271 239 L C 0.373 177.223 176.870 -0.032 0.000 1.169 239 L CA 1.233 56.055 54.840 -0.030 0.000 0.947 239 L CB -1.196 40.852 42.059 -0.018 0.000 1.232 239 L HN 1.445 nan 8.230 nan 0.000 0.486 240 N N 2.571 121.245 118.700 -0.043 0.000 6.259 240 N HA -0.070 4.677 4.740 0.012 0.000 0.399 240 N C -1.283 174.192 175.510 -0.059 0.000 1.019 240 N CA 0.773 53.796 53.050 -0.045 0.000 2.057 240 N CB -1.076 37.395 38.487 -0.025 0.000 0.704 240 N HN 1.151 nan 8.380 nan 0.000 0.552 241 A N -0.616 122.169 122.820 -0.059 0.000 2.401 241 A HA 0.837 5.165 4.320 0.012 0.000 0.310 241 A C -0.065 177.515 177.584 -0.006 0.000 1.075 241 A CA -0.142 51.855 52.037 -0.067 0.000 0.746 241 A CB 0.729 19.646 19.000 -0.138 0.000 1.277 241 A HN 1.622 nan 8.150 nan 0.000 0.425 242 C N 0.560 119.879 119.300 0.032 0.000 3.044 242 C HA 0.874 5.341 4.460 0.012 0.000 0.315 242 C C -0.314 174.757 174.990 0.134 0.000 1.320 242 C CA -0.887 58.176 59.018 0.075 0.000 1.582 242 C CB 0.634 28.419 27.740 0.074 0.000 2.039 242 C HN 0.921 nan 8.230 nan 0.000 0.466 243 I N -0.566 120.036 120.570 0.054 0.000 2.406 243 I HA 0.604 4.781 4.170 0.012 0.000 0.290 243 I C -0.881 175.269 176.117 0.055 0.000 0.999 243 I CA -0.355 60.915 61.300 -0.051 0.000 1.124 243 I CB 0.888 38.566 38.000 -0.535 0.000 1.289 243 I HN 1.025 nan 8.210 nan 0.000 0.441 244 N N 3.452 122.253 118.700 0.169 0.000 2.407 244 N HA -0.244 4.504 4.740 0.012 0.000 0.284 244 N C -1.281 174.353 175.510 0.205 0.000 1.508 244 N CA 0.089 53.241 53.050 0.170 0.000 0.779 244 N CB -0.555 38.009 38.487 0.129 0.000 0.916 244 N HN 0.703 nan 8.380 nan 0.000 0.474 245 Y N 4.021 124.349 120.300 0.047 0.000 2.504 245 Y HA 0.280 4.838 4.550 0.013 0.000 0.351 245 Y C 0.918 176.831 175.900 0.021 0.000 0.988 245 Y CA -0.445 57.676 58.100 0.035 0.000 1.239 245 Y CB -0.128 38.353 38.460 0.036 0.000 1.128 245 Y HN 0.555 nan 8.280 nan 0.000 0.525 252 K N 3.409 123.826 120.400 0.028 0.000 2.118 252 K HA 0.439 4.766 4.320 0.012 0.000 0.264 252 K C -0.289 176.321 176.600 0.017 0.000 1.000 252 K CA -0.535 55.768 56.287 0.026 0.000 0.929 252 K CB 1.051 33.566 32.500 0.025 0.000 1.021 252 K HN 0.350 nan 8.250 nan 0.000 0.463 253 L N 2.926 124.158 121.223 0.014 0.000 2.264 253 L HA 0.211 4.558 4.340 0.012 0.000 0.289 253 L C 0.729 177.600 176.870 0.002 0.000 1.044 253 L CA -0.441 54.406 54.840 0.011 0.000 0.807 253 L CB 0.918 42.988 42.059 0.018 0.000 1.192 253 L HN 0.623 nan 8.230 nan 0.000 0.425 254 E N 1.935 122.138 120.200 0.005 0.000 3.310 254 E HA 0.229 4.586 4.350 0.012 0.000 0.423 254 E C -0.176 176.428 176.600 0.006 0.000 0.353 254 E CA -0.399 56.003 56.400 0.004 0.000 2.521 254 E CB 0.132 29.836 29.700 0.006 0.000 2.229 254 E HN 0.441 nan 8.360 nan 0.000 0.443 255 E N 0.668 120.875 120.200 0.011 0.000 2.414 255 E HA 0.139 4.496 4.350 0.012 0.000 0.263 255 E C -0.440 176.169 176.600 0.016 0.000 1.000 255 E CA 0.322 56.732 56.400 0.016 0.000 0.914 255 E CB 0.232 29.943 29.700 0.019 0.000 0.948 255 E HN 0.139 nan 8.360 nan 0.000 0.444 256 I N 1.254 121.836 120.570 0.019 0.000 2.969 256 I HA 0.363 4.540 4.170 0.012 0.000 0.307 256 I C -0.457 175.674 176.117 0.023 0.000 1.149 256 I CA -1.115 60.199 61.300 0.022 0.000 1.008 256 I CB 1.525 39.542 38.000 0.029 0.000 1.232 256 I HN 0.125 nan 8.210 nan 0.000 0.435 257 K N 1.246 121.659 120.400 0.022 0.000 2.098 257 K HA 0.378 4.705 4.320 0.012 0.000 0.257 257 K C 0.653 177.268 176.600 0.025 0.000 0.999 257 K CA -0.621 55.678 56.287 0.020 0.000 0.924 257 K CB 0.952 33.460 32.500 0.015 0.000 1.028 257 K HN 0.599 nan 8.250 nan 0.000 0.466 258 L N 1.429 122.664 121.223 0.020 0.000 2.275 258 L HA -0.133 4.214 4.340 0.012 0.000 0.215 258 L C 1.319 178.206 176.870 0.028 0.000 1.119 258 L CA 1.624 56.479 54.840 0.024 0.000 0.790 258 L CB -0.402 41.665 42.059 0.012 0.000 0.919 258 L HN 0.684 nan 8.230 nan 0.000 0.443 259 S N -0.008 115.706 115.700 0.023 0.000 2.359 259 S HA -0.240 4.237 4.470 0.012 0.000 0.222 259 S C 1.746 176.367 174.600 0.036 0.000 1.038 259 S CA 1.927 60.142 58.200 0.024 0.000 1.051 259 S CB -0.491 62.719 63.200 0.018 0.000 0.944 259 S HN 0.616 nan 8.310 nan 0.000 0.433 260 E N 0.779 121.001 120.200 0.038 0.000 2.150 260 E HA -0.074 4.283 4.350 0.012 0.000 0.193 260 E C 2.166 178.812 176.600 0.076 0.000 0.985 260 E CA 1.244 57.672 56.400 0.046 0.000 0.814 260 E CB -0.307 29.416 29.700 0.037 0.000 0.752 260 E HN 0.776 nan 8.360 nan 0.000 0.466 261 I N -1.705 118.921 120.570 0.093 0.000 3.081 261 I HA 0.026 4.203 4.170 0.012 0.000 0.274 261 I C 2.309 178.536 176.117 0.183 0.000 1.178 261 I CA 0.124 61.524 61.300 0.166 0.000 1.460 261 I CB -0.054 38.043 38.000 0.162 0.000 1.137 261 I HN -0.031 nan 8.210 nan 0.000 0.443 262 L N 2.125 123.416 121.223 0.114 0.000 1.997 262 L HA -0.232 4.115 4.340 0.012 0.000 0.216 262 L C 2.684 179.612 176.870 0.096 0.000 1.074 262 L CA 2.474 57.373 54.840 0.098 0.000 0.763 262 L CB -0.419 41.676 42.059 0.060 0.000 0.890 262 L HN 0.362 nan 8.230 nan 0.000 0.434 263 A N -1.055 121.810 122.820 0.076 0.000 2.014 263 A HA -0.100 4.227 4.320 0.012 0.000 0.218 263 A C 2.083 179.702 177.584 0.058 0.000 1.163 263 A CA 1.433 53.503 52.037 0.056 0.000 0.652 263 A CB -0.641 18.384 19.000 0.041 0.000 0.808 263 A HN 0.459 nan 8.150 nan 0.000 0.449 264 L N -0.255 121.016 121.223 0.081 0.000 2.240 264 L HA 0.013 4.360 4.340 0.012 0.000 0.211 264 L C 2.182 179.039 176.870 -0.022 0.000 1.106 264 L CA 1.831 56.702 54.840 0.053 0.000 0.793 264 L CB -0.404 41.676 42.059 0.035 0.000 0.927 264 L HN 0.578 nan 8.230 nan 0.000 0.446 265 E N -0.386 119.874 120.200 0.101 0.000 2.107 265 E HA -0.254 4.103 4.350 0.012 0.000 0.191 265 E C 1.891 178.519 176.600 0.047 0.000 0.982 265 E CA 0.635 57.117 56.400 0.136 0.000 0.809 265 E CB 0.079 29.990 29.700 0.351 0.000 0.756 265 E HN 0.340 nan 8.360 nan 0.000 0.459 266 K N 0.304 120.732 120.400 0.047 0.000 2.589 266 K HA -0.121 4.206 4.320 0.012 0.000 0.195 266 K C -0.031 176.561 176.600 -0.013 0.000 1.040 266 K CA 1.244 57.544 56.287 0.021 0.000 0.950 266 K CB 0.205 32.720 32.500 0.025 0.000 0.781 266 K HN 0.086 nan 8.250 nan 0.000 0.486 267 D N -0.888 119.485 120.400 -0.044 0.000 2.479 267 D HA 0.117 4.764 4.640 0.012 0.000 0.218 267 D C 0.391 176.592 176.300 -0.165 0.000 1.177 267 D CA 0.254 54.197 54.000 -0.095 0.000 0.830 267 D CB 0.740 41.481 40.800 -0.099 0.000 1.014 267 D HN 0.189 nan 8.370 nan 0.000 0.503 268 G N 1.247 109.973 108.800 -0.125 0.000 2.356 268 G HA2 -0.386 3.581 3.960 0.012 0.000 0.296 268 G HA3 -0.386 3.581 3.960 0.012 0.000 0.296 268 G C 0.757 175.526 174.900 -0.218 0.000 1.022 268 G CA 0.677 45.702 45.100 -0.126 0.000 0.961 268 G HN 0.465 nan 8.290 nan 0.000 0.510 269 H N -1.149 117.660 119.070 -0.434 0.000 2.456 269 H HA 0.097 4.658 4.556 0.007 0.000 0.296 269 H C 1.002 176.054 175.328 -0.461 0.000 1.079 269 H CA 1.619 57.343 56.048 -0.540 0.000 1.322 269 H CB 0.024 29.275 29.762 -0.850 0.000 1.388 269 H HN 0.549 nan 8.280 nan 0.000 0.538 270 F N -0.937 119.086 119.950 0.121 0.000 2.366 270 F HA 0.463 4.989 4.527 -0.001 0.000 0.328 270 F C 0.756 176.572 175.800 0.026 0.000 1.180 270 F CA -0.308 57.723 58.000 0.052 0.000 1.232 270 F CB 0.203 39.219 39.000 0.027 0.000 1.513 270 F HN 0.054 nan 8.300 nan 0.000 0.540 271 A N 1.319 124.192 122.820 0.088 0.000 1.919 271 A HA 0.691 5.018 4.320 0.012 0.000 0.211 271 A C 1.092 178.702 177.584 0.043 0.000 1.310 271 A CA 0.609 52.672 52.037 0.044 0.000 0.651 271 A CB -0.419 18.575 19.000 -0.009 0.000 0.996 271 A HN 0.474 nan 8.150 nan 0.000 0.479 272 A N -0.743 122.097 122.820 0.033 0.000 2.277 272 A HA 0.561 4.888 4.320 0.012 0.000 0.318 272 A C 0.387 177.994 177.584 0.038 0.000 1.339 272 A CA 0.146 52.199 52.037 0.027 0.000 0.875 272 A CB -0.046 18.961 19.000 0.011 0.000 1.158 272 A HN 1.635 nan 8.150 nan 0.000 0.514 273 G N 0.807 109.629 108.800 0.037 0.000 4.718 273 G HA2 0.065 4.032 3.960 0.012 0.000 0.221 273 G HA3 0.065 4.032 3.960 0.012 0.000 0.221 273 G C 0.676 175.586 174.900 0.017 0.000 0.720 273 G CA 0.575 45.694 45.100 0.033 0.000 1.094 273 G HN 0.549 nan 8.290 nan 0.000 0.760 274 S N 0.344 116.047 115.700 0.005 0.000 2.339 274 S HA 0.084 4.561 4.470 0.012 0.000 0.213 274 S C 1.946 176.529 174.600 -0.028 0.000 1.033 274 S CA 1.012 59.202 58.200 -0.016 0.000 0.950 274 S CB -0.176 63.004 63.200 -0.033 0.000 0.893 274 S HN 0.202 nan 8.310 nan 0.000 0.492 275 M N 2.501 122.080 119.600 -0.035 0.000 2.748 275 M HA 0.111 4.598 4.480 0.012 0.000 0.241 275 M C 1.387 177.640 176.300 -0.078 0.000 1.080 275 M CA 0.021 55.270 55.300 -0.086 0.000 1.068 275 M CB -0.829 31.696 32.600 -0.125 0.000 1.536 275 M HN 0.364 nan 8.290 nan 0.000 0.540 276 G N 0.586 109.391 108.800 0.009 0.000 2.679 276 G HA2 -0.131 3.836 3.960 0.012 0.000 0.214 276 G HA3 -0.131 3.836 3.960 0.012 0.000 0.214 276 G C -0.991 173.913 174.900 0.007 0.000 1.315 276 G CA 0.237 45.372 45.100 0.059 0.000 0.836 276 G HN 0.306 nan 8.290 nan 0.000 0.580 277 P HA -0.132 nan 4.420 nan 0.000 0.216 277 P C 1.772 179.046 177.300 -0.043 0.000 1.154 277 P CA 1.729 64.819 63.100 -0.016 0.000 0.865 277 P CB -0.045 31.644 31.700 -0.019 0.000 0.789 278 K N -0.650 119.710 120.400 -0.067 0.000 2.015 278 K HA -0.148 4.179 4.320 0.012 0.000 0.216 278 K C 2.000 178.528 176.600 -0.119 0.000 1.052 278 K CA 1.625 57.855 56.287 -0.095 0.000 0.937 278 K CB -1.410 31.020 32.500 -0.117 0.000 0.719 278 K HN 0.056 nan 8.250 nan 0.000 0.446 279 V N 1.525 121.330 119.914 -0.182 0.000 2.407 279 V HA -0.229 3.898 4.120 0.012 0.000 0.248 279 V C 2.459 178.498 176.094 -0.091 0.000 1.055 279 V CA 1.643 63.804 62.300 -0.232 0.000 1.049 279 V CB -0.506 31.000 31.823 -0.528 0.000 0.662 279 V HN 0.266 nan 8.190 nan 0.000 0.455 280 R N 1.068 121.546 120.500 -0.037 0.000 2.112 280 R HA -0.203 4.144 4.340 0.012 0.000 0.242 280 R C 2.237 178.540 176.300 0.005 0.000 1.137 280 R CA 2.240 58.343 56.100 0.006 0.000 0.944 280 R CB -1.231 29.077 30.300 0.013 0.000 0.857 280 R HN 0.469 nan 8.270 nan 0.000 0.435 281 A N -0.249 122.563 122.820 -0.012 0.000 1.908 281 A HA -0.102 4.225 4.320 0.012 0.000 0.218 281 A C 2.350 179.950 177.584 0.027 0.000 1.181 281 A CA 2.154 54.189 52.037 -0.003 0.000 0.627 281 A CB -1.054 17.925 19.000 -0.035 0.000 0.818 281 A HN 0.497 nan 8.150 nan 0.000 0.445 282 A N -0.528 122.296 122.820 0.005 0.000 1.929 282 A HA 0.036 4.363 4.320 0.012 0.000 0.216 282 A C 2.099 179.751 177.584 0.113 0.000 1.176 282 A CA 1.298 53.366 52.037 0.053 0.000 0.628 282 A CB -0.518 18.480 19.000 -0.004 0.000 0.816 282 A HN 0.472 nan 8.150 nan 0.000 0.444 283 I N 0.178 120.784 120.570 0.059 0.000 2.142 283 I HA -0.270 3.907 4.170 0.012 0.000 0.240 283 I C 2.429 178.586 176.117 0.068 0.000 1.078 283 I CA 1.681 63.015 61.300 0.057 0.000 1.343 283 I CB -0.358 37.668 38.000 0.045 0.000 1.046 283 I HN 0.417 nan 8.210 nan 0.000 0.405 284 E N 0.121 120.366 120.200 0.075 0.000 2.204 284 E HA -0.255 4.102 4.350 0.012 0.000 0.195 284 E C 2.029 178.688 176.600 0.099 0.000 0.990 284 E CA 1.385 57.826 56.400 0.069 0.000 0.821 284 E CB -0.262 29.473 29.700 0.059 0.000 0.750 284 E HN 0.549 nan 8.360 nan 0.000 0.477 285 F N 1.600 121.540 119.950 -0.017 0.000 2.270 285 F HA -0.009 4.525 4.527 0.012 0.000 0.295 285 F C 2.291 178.079 175.800 -0.019 0.000 1.087 285 F CA 1.096 59.085 58.000 -0.018 0.000 1.365 285 F CB -0.073 38.918 39.000 -0.014 0.000 1.056 285 F HN -0.211 nan 8.300 nan 0.000 0.506 286 T N 0.229 114.774 114.554 -0.016 0.000 2.737 286 T HA -0.200 4.157 4.350 0.012 0.000 0.265 286 T C 1.823 176.425 174.700 -0.163 0.000 1.038 286 T CA 1.657 63.674 62.100 -0.138 0.000 1.144 286 T CB -0.268 68.617 68.868 0.030 0.000 0.866 286 T HN 0.323 nan 8.240 nan 0.000 0.434 287 Q N 0.418 120.169 119.800 -0.081 0.000 2.096 287 Q HA -0.176 4.171 4.340 0.012 0.000 0.208 287 Q C 2.320 178.253 176.000 -0.112 0.000 0.993 287 Q CA 1.977 57.738 55.803 -0.070 0.000 0.862 287 Q CB -0.283 28.439 28.738 -0.027 0.000 0.915 287 Q HN 0.557 nan 8.270 nan 0.000 0.416 288 A N -1.020 121.710 122.820 -0.150 0.000 2.119 288 A HA -0.053 4.274 4.320 0.012 0.000 0.216 288 A C 1.731 179.190 177.584 -0.208 0.000 1.152 288 A CA 1.548 53.495 52.037 -0.150 0.000 0.708 288 A CB 0.005 18.939 19.000 -0.110 0.000 0.805 288 A HN 0.557 nan 8.150 nan 0.000 0.460 289 T N -7.547 106.816 114.554 -0.319 0.000 3.073 289 T HA 0.394 4.751 4.350 0.012 0.000 0.264 289 T C 1.417 175.940 174.700 -0.295 0.000 0.893 289 T CA 1.087 62.976 62.100 -0.353 0.000 0.863 289 T CB -0.081 68.430 68.868 -0.595 0.000 1.247 289 T HN 1.695 nan 8.240 nan 0.000 0.546 290 G N 2.201 110.838 108.800 -0.272 0.000 2.189 290 G HA2 -0.243 3.724 3.960 0.012 0.000 0.267 290 G HA3 -0.243 3.724 3.960 0.012 0.000 0.267 290 G C 0.053 174.833 174.900 -0.199 0.000 0.975 290 G CA 0.499 45.487 45.100 -0.187 0.000 0.644 290 G HN 0.682 nan 8.290 nan 0.000 0.537 291 K N 0.248 120.458 120.400 -0.318 0.000 2.098 291 K HA 0.592 4.919 4.320 0.012 0.000 0.257 291 K C 0.962 177.537 176.600 -0.042 0.000 0.999 291 K CA -0.743 55.411 56.287 -0.222 0.000 0.924 291 K CB 0.859 33.216 32.500 -0.238 0.000 1.028 291 K HN 0.575 nan 8.250 nan 0.000 0.466 292 M N -0.182 119.443 119.600 0.043 0.000 2.235 292 M HA 0.226 4.713 4.480 0.012 0.000 0.351 292 M C -0.110 176.382 176.300 0.319 0.000 1.178 292 M CA 0.157 55.550 55.300 0.154 0.000 1.143 292 M CB 1.049 33.731 32.600 0.137 0.000 1.530 292 M HN 0.490 nan 8.290 nan 0.000 0.461 293 S N 4.229 120.079 115.700 0.250 0.000 2.621 293 S HA 0.864 5.341 4.470 0.012 0.000 0.302 293 S C -0.601 174.040 174.600 0.068 0.000 1.093 293 S CA -0.892 57.406 58.200 0.163 0.000 1.017 293 S CB 1.452 64.747 63.200 0.157 0.000 1.077 293 S HN 0.803 nan 8.310 nan 0.000 0.517 294 I N 1.037 121.607 120.570 0.000 0.000 2.686 294 I HA 0.510 4.687 4.170 0.012 0.000 0.295 294 I C -1.335 174.742 176.117 -0.065 0.000 1.114 294 I CA -0.783 60.500 61.300 -0.028 0.000 1.038 294 I CB 2.081 40.054 38.000 -0.046 0.000 1.238 294 I HN 0.646 nan 8.210 nan 0.000 0.420 295 I N 5.141 125.669 120.570 -0.070 0.000 2.529 295 I HA 0.507 4.684 4.170 0.012 0.000 0.284 295 I C -0.733 175.339 176.117 -0.076 0.000 1.088 295 I CA -0.121 61.127 61.300 -0.086 0.000 1.062 295 I CB 2.067 40.001 38.000 -0.109 0.000 1.218 295 I HN 0.611 nan 8.210 nan 0.000 0.442 296 T N 0.227 114.737 114.554 -0.074 0.000 2.711 296 T HA 0.393 4.750 4.350 0.012 0.000 0.302 296 T C -0.267 174.397 174.700 -0.061 0.000 1.373 296 T CA -1.034 61.028 62.100 -0.063 0.000 1.000 296 T CB 1.240 70.073 68.868 -0.058 0.000 1.483 296 T HN 0.455 nan 8.240 nan 0.000 0.499 297 S N 0.335 116.005 115.700 -0.050 0.000 2.573 297 S HA 0.218 4.695 4.470 0.012 0.000 0.277 297 S C 1.372 175.944 174.600 -0.047 0.000 1.346 297 S CA -0.611 57.563 58.200 -0.044 0.000 1.034 297 S CB 0.323 63.502 63.200 -0.034 0.000 0.879 297 S HN 0.930 nan 8.310 nan 0.000 0.528 298 L N 2.403 123.600 121.223 -0.043 0.000 2.043 298 L HA -0.115 4.232 4.340 0.012 0.000 0.212 298 L C 2.309 179.157 176.870 -0.036 0.000 1.075 298 L CA 2.197 57.012 54.840 -0.042 0.000 0.752 298 L CB -1.265 40.772 42.059 -0.036 0.000 0.891 298 L HN 0.828 nan 8.230 nan 0.000 0.432 299 S N -1.081 114.601 115.700 -0.029 0.000 2.462 299 S HA -0.162 4.315 4.470 0.012 0.000 0.243 299 S C 1.383 175.966 174.600 -0.027 0.000 1.003 299 S CA 1.472 59.658 58.200 -0.024 0.000 0.970 299 S CB -0.858 62.331 63.200 -0.019 0.000 0.762 299 S HN 0.817 nan 8.310 nan 0.000 0.510 300 T N -2.283 112.248 114.554 -0.037 0.000 3.170 300 T HA 0.630 4.987 4.350 0.012 0.000 0.288 300 T C 1.447 176.110 174.700 -0.060 0.000 0.992 300 T CA 0.256 62.331 62.100 -0.041 0.000 0.909 300 T CB 0.330 69.176 68.868 -0.037 0.000 1.133 300 T HN 0.209 nan 8.240 nan 0.000 0.530 301 A N 2.128 124.905 122.820 -0.072 0.000 1.892 301 A HA -0.048 4.279 4.320 0.012 0.000 0.218 301 A C 2.380 179.880 177.584 -0.139 0.000 1.188 301 A CA 2.287 54.259 52.037 -0.109 0.000 0.631 301 A CB -1.127 17.807 19.000 -0.111 0.000 0.822 301 A HN 0.629 nan 8.150 nan 0.000 0.447 302 V N -1.451 118.399 119.914 -0.107 0.000 2.488 302 V HA -0.144 3.983 4.120 0.012 0.000 0.246 302 V C 1.922 177.970 176.094 -0.077 0.000 1.046 302 V CA 1.770 64.007 62.300 -0.104 0.000 1.053 302 V CB -0.940 30.852 31.823 -0.052 0.000 0.679 302 V HN 0.415 nan 8.190 nan 0.000 0.458 303 D N 1.078 121.444 120.400 -0.057 0.000 2.144 303 D HA -0.109 4.538 4.640 0.012 0.000 0.199 303 D C 2.258 178.530 176.300 -0.047 0.000 0.984 303 D CA 1.792 55.768 54.000 -0.039 0.000 0.834 303 D CB 0.070 40.852 40.800 -0.030 0.000 0.955 303 D HN 0.507 nan 8.370 nan 0.000 0.465 304 A N 1.446 124.224 122.820 -0.070 0.000 1.841 304 A HA -0.148 4.179 4.320 0.012 0.000 0.214 304 A C 2.141 179.661 177.584 -0.107 0.000 1.195 304 A CA 0.774 52.765 52.037 -0.077 0.000 0.611 304 A CB -0.756 18.188 19.000 -0.092 0.000 0.835 304 A HN 0.143 nan 8.150 nan 0.000 0.443 305 L N 0.401 121.506 121.223 -0.197 0.000 2.103 305 L HA -0.227 4.120 4.340 0.012 0.000 0.215 305 L C 0.709 177.529 176.870 -0.084 0.000 1.080 305 L CA 2.065 56.735 54.840 -0.283 0.000 0.764 305 L CB -1.815 39.951 42.059 -0.489 0.000 0.890 305 L HN 0.539 nan 8.230 nan 0.000 0.435 306 N N -0.610 118.072 118.700 -0.030 0.000 2.455 306 N HA 0.287 5.034 4.740 0.012 0.000 0.258 306 N C 1.046 176.568 175.510 0.020 0.000 1.158 306 N CA 0.543 53.606 53.050 0.022 0.000 0.893 306 N CB 0.152 38.653 38.487 0.023 0.000 1.173 306 N HN 0.321 nan 8.380 nan 0.000 0.503 307 G N 1.064 109.876 108.800 0.019 0.000 2.296 307 G HA2 -0.368 3.599 3.960 0.012 0.000 0.282 307 G HA3 -0.368 3.599 3.960 0.012 0.000 0.282 307 G C 0.119 175.025 174.900 0.011 0.000 1.014 307 G CA 0.544 45.658 45.100 0.023 0.000 0.812 307 G HN 0.401 nan 8.290 nan 0.000 0.508 308 K N -0.691 119.708 120.400 -0.000 0.000 3.122 308 K HA 0.585 4.912 4.320 0.012 0.000 0.193 308 K C 0.048 176.643 176.600 -0.008 0.000 1.141 308 K CA 0.100 56.385 56.287 -0.002 0.000 0.975 308 K CB 0.722 33.221 32.500 -0.001 0.000 1.173 308 K HN 0.767 nan 8.250 nan 0.000 0.546 309 C N -1.343 117.951 119.300 -0.010 0.000 2.486 309 C HA 0.411 4.878 4.460 0.012 0.000 0.256 309 C C -0.375 174.603 174.990 -0.020 0.000 1.168 309 C CA 0.019 59.028 59.018 -0.014 0.000 1.218 309 C CB -0.234 27.495 27.740 -0.019 0.000 1.189 309 C HN 1.051 nan 8.230 nan 0.000 0.502 310 G N 1.926 110.711 108.800 -0.023 0.000 2.787 310 G HA2 0.186 4.153 3.960 0.012 0.000 0.685 310 G HA3 0.186 4.153 3.960 0.012 0.000 0.685 310 G C -0.448 174.436 174.900 -0.027 0.000 1.437 310 G CA 0.114 45.195 45.100 -0.031 0.000 0.872 310 G HN 1.960 nan 8.290 nan 0.000 0.566 311 T N 2.005 116.536 114.554 -0.039 0.000 2.834 311 T HA 0.516 4.873 4.350 0.012 0.000 0.298 311 T C 0.707 175.392 174.700 -0.024 0.000 0.966 311 T CA 0.293 62.370 62.100 -0.037 0.000 1.141 311 T CB 0.151 68.978 68.868 -0.068 0.000 0.905 311 T HN 0.610 nan 8.240 nan 0.000 0.535 312 R N 3.463 123.961 120.500 -0.005 0.000 2.576 312 R HA 0.367 4.714 4.340 0.012 0.000 0.283 312 R C -0.854 175.463 176.300 0.028 0.000 1.493 312 R CA -0.737 55.374 56.100 0.019 0.000 1.170 312 R CB 1.060 31.378 30.300 0.029 0.000 1.189 312 R HN 0.478 nan 8.270 nan 0.000 0.542 313 I N 5.654 126.242 120.570 0.031 0.000 2.371 313 I HA 0.335 4.512 4.170 0.012 0.000 0.290 313 I C -0.157 175.989 176.117 0.047 0.000 1.028 313 I CA -0.421 60.899 61.300 0.034 0.000 1.345 313 I CB 0.540 38.554 38.000 0.024 0.000 1.407 313 I HN 0.673 nan 8.210 nan 0.000 0.501 314 I N 5.489 126.079 120.570 0.033 0.000 3.067 314 I HA 0.568 4.745 4.170 0.012 0.000 0.312 314 I C -0.042 176.078 176.117 0.006 0.000 1.073 314 I CA -1.135 60.179 61.300 0.023 0.000 1.016 314 I CB 0.959 38.971 38.000 0.021 0.000 1.227 314 I HN 0.288 nan 8.210 nan 0.000 0.456 315 K N 1.262 121.655 120.400 -0.011 0.000 2.159 315 K HA 0.200 4.527 4.320 0.012 0.000 0.242 315 K C -0.229 176.366 176.600 -0.009 0.000 1.043 315 K CA 0.474 56.749 56.287 -0.020 0.000 0.856 315 K CB -0.132 32.345 32.500 -0.039 0.000 1.072 315 K HN 0.936 nan 8.250 nan 0.000 0.514 316 D N 0.000 120.394 120.400 -0.011 0.000 6.856 316 D HA 0.000 4.647 4.640 0.012 0.000 0.175 316 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 316 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683