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 2iu6_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFYNSTNEIP EEMLKGIDLT YPQLTYLPET GILYDNTYNE KTVPIISGGG DATA SEQUENCE SGHEPAHVGY VGSGMLAAAV TGPLFIPPKS KNILKAIRQV NSGKGVFVII DATA SEQUENCE KNFEADLKEF NEAIKEARTE GIDVRYIVSH DDISVNAYNF HKRHRGVAGT DATA SEQUENCE ILLHKILGAF AKEGGSIDEI EQLALSLSPE IYTLGVALXX XXXXXXXXXX DATA SEQUENCE XXXXXEVSFG IGIHGEPGYR VEKFEGSERI AIELVNKLKA EINWQKKANK DATA SEQUENCE NYILLVNGLG STTLMELYSF QYDVMRLLEL EGLSVKFCKV GNLMTSCDMS DATA SEQUENCE GISLTLCSVK DPKWLDYLNV PTGAFAWLEH HHHH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.462 176.600 -0.230 0.000 1.382 2 E CA 0.000 56.305 56.400 -0.158 0.000 0.976 2 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 3 F N 1.219 121.140 119.950 -0.048 0.000 2.325 3 F HA 0.170 4.696 4.527 -0.001 0.000 0.299 3 F C 0.237 175.739 175.800 -0.498 0.000 1.090 3 F CA 1.008 58.888 58.000 -0.200 0.000 1.392 3 F CB 0.175 39.145 39.000 -0.051 0.000 1.053 3 F HN 0.404 nan 8.300 nan 0.000 0.521 4 Y N -1.333 119.038 120.300 0.117 0.000 2.571 4 Y HA 0.275 4.824 4.550 -0.001 0.000 0.341 4 Y C -0.427 175.470 175.900 -0.005 0.000 1.076 4 Y CA -1.734 56.393 58.100 0.045 0.000 1.029 4 Y CB 1.388 39.872 38.460 0.039 0.000 1.308 4 Y HN -0.269 nan 8.280 nan 0.000 0.461 5 N N 0.276 119.052 118.700 0.127 0.000 2.480 5 N HA 0.205 4.944 4.740 -0.001 0.000 0.289 5 N C -0.965 174.553 175.510 0.014 0.000 1.073 5 N CA -0.255 52.812 53.050 0.028 0.000 0.885 5 N CB 1.626 40.105 38.487 -0.014 0.000 1.421 5 N HN 0.676 nan 8.380 nan 0.000 0.503 6 S N 1.472 117.154 115.700 -0.030 0.000 2.561 6 S HA 0.091 4.560 4.470 -0.001 0.000 0.245 6 S C 0.022 174.580 174.600 -0.070 0.000 1.001 6 S CA -0.389 57.787 58.200 -0.040 0.000 1.002 6 S CB -0.383 62.786 63.200 -0.051 0.000 0.805 6 S HN 0.468 nan 8.310 nan 0.000 0.458 7 T N 4.364 118.871 114.554 -0.078 0.000 2.778 7 T HA 0.118 4.467 4.350 -0.001 0.000 0.282 7 T C 0.627 175.303 174.700 -0.041 0.000 0.983 7 T CA 0.607 62.663 62.100 -0.074 0.000 1.193 7 T CB -0.262 68.567 68.868 -0.066 0.000 0.938 7 T HN 0.579 nan 8.240 nan 0.000 0.523 8 N N 1.124 119.803 118.700 -0.036 0.000 2.941 8 N HA -0.148 4.592 4.740 -0.001 0.000 0.201 8 N C -0.228 175.278 175.510 -0.007 0.000 0.944 8 N CA 1.584 54.625 53.050 -0.016 0.000 1.027 8 N CB -0.551 37.929 38.487 -0.011 0.000 0.992 8 N HN 0.784 nan 8.380 nan 0.000 0.585 9 E N -0.200 119.994 120.200 -0.009 0.000 2.312 9 E HA 0.517 4.867 4.350 -0.001 0.000 0.267 9 E C -0.114 176.487 176.600 0.002 0.000 0.894 9 E CA -0.837 55.565 56.400 0.003 0.000 0.773 9 E CB 1.990 31.696 29.700 0.009 0.000 1.241 9 E HN 0.091 nan 8.360 nan 0.000 0.432 10 I N 3.678 124.260 120.570 0.019 0.000 2.845 10 I HA -0.029 4.140 4.170 -0.001 0.000 0.296 10 I C -1.743 174.373 176.117 -0.001 0.000 1.216 10 I CA -0.963 60.351 61.300 0.024 0.000 1.438 10 I CB 0.202 38.242 38.000 0.068 0.000 1.342 10 I HN 0.256 nan 8.210 nan 0.000 0.577 11 P HA 0.064 nan 4.420 nan 0.000 0.244 11 P C 0.093 177.322 177.300 -0.119 0.000 1.769 11 P CA 0.012 63.069 63.100 -0.072 0.000 1.102 11 P CB 0.638 32.287 31.700 -0.085 0.000 1.937 12 E N 2.268 122.427 120.200 -0.069 0.000 2.072 12 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 12 E C 1.319 177.850 176.600 -0.116 0.000 0.985 12 E CA 1.616 57.983 56.400 -0.054 0.000 0.801 12 E CB -0.097 29.635 29.700 0.053 0.000 0.750 12 E HN 0.199 nan 8.360 nan 0.000 0.452 13 E N 0.107 120.239 120.200 -0.112 0.000 2.106 13 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 13 E C 1.959 178.431 176.600 -0.213 0.000 0.984 13 E CA 1.296 57.607 56.400 -0.147 0.000 0.806 13 E CB -0.366 29.224 29.700 -0.182 0.000 0.750 13 E HN 0.382 nan 8.360 nan 0.000 0.458 14 M N 0.110 119.564 119.600 -0.244 0.000 2.080 14 M HA -0.198 4.282 4.480 -0.001 0.000 0.260 14 M C 1.778 177.944 176.300 -0.222 0.000 1.068 14 M CA 1.590 56.752 55.300 -0.228 0.000 1.109 14 M CB -0.081 32.406 32.600 -0.188 0.000 1.342 14 M HN 0.148 nan 8.290 nan 0.000 0.405 15 L N 0.119 121.140 121.223 -0.336 0.000 2.046 15 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 15 L C 2.520 179.163 176.870 -0.378 0.000 1.077 15 L CA 1.365 55.879 54.840 -0.544 0.000 0.747 15 L CB -0.698 40.582 42.059 -1.299 0.000 0.896 15 L HN 0.285 nan 8.230 nan 0.000 0.432 16 K N 0.040 120.297 120.400 -0.239 0.000 2.057 16 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 16 K C 2.175 178.745 176.600 -0.051 0.000 1.049 16 K CA 1.346 57.617 56.287 -0.027 0.000 0.931 16 K CB -0.528 31.983 32.500 0.019 0.000 0.714 16 K HN 0.418 nan 8.250 nan 0.000 0.440 17 G N 1.739 110.476 108.800 -0.105 0.000 2.440 17 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 17 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 17 G C 1.542 176.381 174.900 -0.101 0.000 1.154 17 G CA 0.663 45.694 45.100 -0.115 0.000 0.767 17 G HN 0.141 nan 8.290 nan 0.000 0.552 18 I N 0.703 121.234 120.570 -0.064 0.000 2.226 18 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 18 I C 2.521 178.699 176.117 0.101 0.000 1.100 18 I CA 1.370 62.698 61.300 0.046 0.000 1.374 18 I CB -0.205 37.855 38.000 0.100 0.000 1.057 18 I HN 0.117 nan 8.210 nan 0.000 0.413 19 D N 1.308 121.743 120.400 0.058 0.000 2.106 19 D HA -0.198 4.441 4.640 -0.001 0.000 0.191 19 D C 2.254 178.563 176.300 0.014 0.000 0.997 19 D CA 1.664 55.705 54.000 0.067 0.000 0.834 19 D CB -0.238 40.622 40.800 0.099 0.000 0.956 19 D HN 0.242 nan 8.370 nan 0.000 0.448 20 L N 0.019 121.225 121.223 -0.029 0.000 2.081 20 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 20 L C 2.599 179.383 176.870 -0.143 0.000 1.080 20 L CA 1.585 56.384 54.840 -0.069 0.000 0.754 20 L CB -0.686 41.326 42.059 -0.078 0.000 0.893 20 L HN 0.099 nan 8.230 nan 0.000 0.433 21 T N -2.062 112.346 114.554 -0.244 0.000 2.821 21 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 21 T C -0.117 174.235 174.700 -0.580 0.000 1.046 21 T CA 1.139 62.918 62.100 -0.536 0.000 1.139 21 T CB -0.172 68.156 68.868 -0.901 0.000 0.871 21 T HN 0.071 nan 8.240 nan 0.000 0.454 22 Y N 0.263 120.538 120.300 -0.041 0.000 2.363 22 Y HA 0.361 4.910 4.550 -0.001 0.000 0.325 22 Y C -2.149 173.752 175.900 0.002 0.000 0.984 22 Y CA -3.071 55.025 58.100 -0.007 0.000 1.248 22 Y CB 1.694 40.171 38.460 0.028 0.000 1.116 22 Y HN -0.039 nan 8.280 nan 0.000 0.470 23 P HA -0.174 nan 4.420 nan 0.000 0.218 23 P C 0.470 177.815 177.300 0.075 0.000 1.148 23 P CA 1.518 64.661 63.100 0.072 0.000 0.822 23 P CB 0.357 32.093 31.700 0.060 0.000 0.784 24 Q N -1.376 118.489 119.800 0.108 0.000 2.403 24 Q HA 0.190 4.529 4.340 -0.001 0.000 0.203 24 Q C 0.340 176.368 176.000 0.047 0.000 0.932 24 Q CA 0.377 56.228 55.803 0.080 0.000 0.945 24 Q CB -0.199 28.596 28.738 0.095 0.000 1.045 24 Q HN 0.253 nan 8.270 nan 0.000 0.511 25 L N 0.419 121.674 121.223 0.052 0.000 2.329 25 L HA 0.595 4.934 4.340 -0.001 0.000 0.279 25 L C -0.498 176.312 176.870 -0.100 0.000 1.014 25 L CA -0.602 54.230 54.840 -0.014 0.000 0.814 25 L CB 2.212 44.324 42.059 0.089 0.000 1.257 25 L HN -0.108 nan 8.230 nan 0.000 0.424 26 T N 0.869 115.220 114.554 -0.338 0.000 2.861 26 T HA 0.393 4.743 4.350 -0.001 0.000 0.287 26 T C -1.360 173.196 174.700 -0.239 0.000 1.003 26 T CA -0.469 61.416 62.100 -0.359 0.000 0.977 26 T CB 1.563 70.073 68.868 -0.597 0.000 0.996 26 T HN 0.285 nan 8.240 nan 0.000 0.448 27 Y N 2.884 123.113 120.300 -0.119 0.000 2.387 27 Y HA 0.654 5.203 4.550 -0.001 0.000 0.336 27 Y C -1.257 174.680 175.900 0.063 0.000 1.067 27 Y CA -1.669 56.428 58.100 -0.005 0.000 1.114 27 Y CB 0.838 39.305 38.460 0.012 0.000 1.208 27 Y HN 0.531 nan 8.280 nan 0.000 0.458 28 L N 8.956 129.696 121.223 -0.805 0.000 2.283 28 L HA 0.405 4.744 4.340 -0.001 0.000 0.281 28 L C -2.345 173.936 176.870 -0.983 0.000 1.033 28 L CA -2.103 52.391 54.840 -0.577 0.000 0.848 28 L CB 1.098 43.043 42.059 -0.191 0.000 1.226 28 L HN 0.541 nan 8.230 nan 0.000 0.429 29 P HA -0.039 nan 4.420 nan 0.000 0.264 29 P C 0.157 177.366 177.300 -0.151 0.000 1.183 29 P CA 0.410 63.316 63.100 -0.323 0.000 0.763 29 P CB 0.371 32.017 31.700 -0.089 0.000 0.807 30 E N -0.684 119.539 120.200 0.039 0.000 3.801 30 E HA -0.242 4.107 4.350 -0.001 0.000 0.319 30 E C 0.580 177.210 176.600 0.049 0.000 0.784 30 E CA 1.507 57.942 56.400 0.058 0.000 1.183 30 E CB -2.060 27.651 29.700 0.019 0.000 1.601 30 E HN 0.717 nan 8.360 nan 0.000 0.441 31 T N -4.323 110.255 114.554 0.038 0.000 2.959 31 T HA 0.402 4.752 4.350 -0.001 0.000 0.254 31 T C 1.507 176.289 174.700 0.138 0.000 1.003 31 T CA 0.834 62.960 62.100 0.043 0.000 0.950 31 T CB 0.945 69.800 68.868 -0.022 0.000 1.090 31 T HN 0.655 nan 8.240 nan 0.000 0.503 32 G N 1.940 110.932 108.800 0.321 0.000 2.166 32 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 32 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 32 G C 0.020 175.145 174.900 0.376 0.000 0.986 32 G CA 0.387 45.710 45.100 0.371 0.000 0.683 32 G HN 0.694 nan 8.290 nan 0.000 0.527 33 I N 0.443 121.219 120.570 0.344 0.000 2.312 33 I HA 0.486 4.656 4.170 -0.001 0.000 0.291 33 I C 0.210 176.568 176.117 0.403 0.000 1.031 33 I CA -0.781 60.676 61.300 0.262 0.000 1.293 33 I CB 1.275 39.359 38.000 0.140 0.000 1.403 33 I HN 0.093 nan 8.210 nan 0.000 0.484 34 L N 9.641 131.074 121.223 0.350 0.000 2.313 34 L HA 0.536 4.875 4.340 -0.001 0.000 0.283 34 L C -0.909 176.112 176.870 0.251 0.000 1.013 34 L CA -0.279 54.744 54.840 0.306 0.000 0.816 34 L CB 0.923 43.105 42.059 0.207 0.000 1.236 34 L HN 0.485 nan 8.230 nan 0.000 0.419 35 Y N 1.065 121.435 120.300 0.116 0.000 2.576 35 Y HA 0.615 5.164 4.550 -0.001 0.000 0.346 35 Y C -0.880 175.067 175.900 0.077 0.000 1.018 35 Y CA -1.610 56.532 58.100 0.070 0.000 1.050 35 Y CB 0.900 39.392 38.460 0.053 0.000 1.280 35 Y HN 0.647 nan 8.280 nan 0.000 0.474 36 D N 2.068 122.594 120.400 0.210 0.000 2.344 36 D HA 0.040 4.679 4.640 -0.001 0.000 0.253 36 D C 0.271 176.740 176.300 0.281 0.000 1.255 36 D CA -0.179 53.912 54.000 0.152 0.000 0.894 36 D CB 0.257 41.133 40.800 0.127 0.000 1.067 36 D HN 0.731 nan 8.370 nan 0.000 0.492 37 N N 1.876 120.655 118.700 0.131 0.000 2.521 37 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 37 N C 0.840 176.466 175.510 0.194 0.000 1.146 37 N CA 0.307 53.487 53.050 0.218 0.000 0.893 37 N CB 0.200 38.717 38.487 0.050 0.000 0.975 37 N HN 0.249 nan 8.380 nan 0.000 0.451 38 T N -1.034 113.626 114.554 0.177 0.000 3.044 38 T HA 0.038 4.388 4.350 -0.001 0.000 0.250 38 T C -0.563 174.229 174.700 0.154 0.000 1.081 38 T CA -0.343 61.836 62.100 0.133 0.000 1.040 38 T CB -0.349 68.584 68.868 0.108 0.000 0.962 38 T HN 0.343 nan 8.240 nan 0.000 0.506 39 Y N 4.363 124.712 120.300 0.081 0.000 2.544 39 Y HA 0.156 4.705 4.550 -0.001 0.000 0.330 39 Y C 0.981 176.906 175.900 0.041 0.000 1.136 39 Y CA -1.107 57.027 58.100 0.057 0.000 1.417 39 Y CB 0.340 38.842 38.460 0.071 0.000 1.229 39 Y HN 0.133 nan 8.280 nan 0.000 0.532 40 N N 2.231 120.607 118.700 -0.539 0.000 2.205 40 N HA 0.031 4.771 4.740 -0.001 0.000 0.201 40 N C -0.142 175.018 175.510 -0.584 0.000 1.128 40 N CA 0.604 53.400 53.050 -0.423 0.000 0.867 40 N CB -0.067 38.298 38.487 -0.205 0.000 0.996 40 N HN 0.866 nan 8.380 nan 0.000 0.503 41 E N -0.948 118.532 120.200 -1.199 0.000 3.628 41 E HA -0.204 4.145 4.350 -0.001 0.000 0.309 41 E C 0.174 176.595 176.600 -0.297 0.000 0.839 41 E CA 0.815 56.788 56.400 -0.711 0.000 1.123 41 E CB -0.707 28.790 29.700 -0.339 0.000 1.568 41 E HN 0.422 nan 8.360 nan 0.000 0.440 42 K N -0.105 120.137 120.400 -0.264 0.000 2.365 42 K HA 0.023 4.343 4.320 -0.001 0.000 0.197 42 K C 1.064 177.627 176.600 -0.060 0.000 1.042 42 K CA 1.320 57.534 56.287 -0.121 0.000 0.987 42 K CB 0.322 32.761 32.500 -0.101 0.000 0.779 42 K HN 0.322 nan 8.250 nan 0.000 0.484 43 T N -1.818 112.731 114.554 -0.008 0.000 2.926 43 T HA 0.418 4.767 4.350 -0.001 0.000 0.289 43 T C 0.085 174.853 174.700 0.114 0.000 1.054 43 T CA -0.912 61.207 62.100 0.032 0.000 1.015 43 T CB 1.979 70.867 68.868 0.034 0.000 1.167 43 T HN -0.222 nan 8.240 nan 0.000 0.526 44 V N 3.629 123.560 119.914 0.030 0.000 2.521 44 V HA 0.300 4.419 4.120 -0.001 0.000 0.286 44 V C -1.835 174.280 176.094 0.035 0.000 1.034 44 V CA -1.259 61.065 62.300 0.040 0.000 1.045 44 V CB 0.118 31.929 31.823 -0.020 0.000 0.974 44 V HN 0.784 nan 8.190 nan 0.000 0.480 45 P HA 0.344 nan 4.420 nan 0.000 0.280 45 P C -0.931 176.329 177.300 -0.066 0.000 1.244 45 P CA -0.225 62.782 63.100 -0.156 0.000 0.784 45 P CB 1.041 32.595 31.700 -0.243 0.000 0.913 46 I N 4.611 125.126 120.570 -0.092 0.000 2.412 46 I HA 0.485 4.654 4.170 -0.001 0.000 0.296 46 I C 0.841 176.921 176.117 -0.062 0.000 0.987 46 I CA -0.929 60.367 61.300 -0.007 0.000 1.180 46 I CB 1.220 39.211 38.000 -0.015 0.000 1.340 46 I HN 0.407 nan 8.210 nan 0.000 0.455 47 I N 1.382 121.941 120.570 -0.019 0.000 2.934 47 I HA 0.828 4.997 4.170 -0.001 0.000 0.306 47 I C -0.422 175.662 176.117 -0.054 0.000 1.110 47 I CA -0.380 60.894 61.300 -0.044 0.000 1.019 47 I CB 2.437 40.438 38.000 0.002 0.000 1.227 47 I HN 0.535 nan 8.210 nan 0.000 0.434 48 S N 1.737 117.382 115.700 -0.093 0.000 2.998 48 S HA 1.031 5.501 4.470 -0.001 0.000 0.321 48 S C -0.542 174.082 174.600 0.040 0.000 1.171 48 S CA -0.091 58.025 58.200 -0.140 0.000 0.882 48 S CB 1.596 64.546 63.200 -0.417 0.000 1.301 48 S HN 1.553 nan 8.310 nan 0.000 0.629 49 G N -1.161 107.649 108.800 0.017 0.000 2.324 49 G HA2 0.556 4.515 3.960 -0.001 0.000 0.293 49 G HA3 0.556 4.515 3.960 -0.001 0.000 0.293 49 G C -0.272 174.913 174.900 0.476 0.000 1.297 49 G CA 0.269 45.579 45.100 0.351 0.000 0.853 49 G HN 1.855 nan 8.290 nan 0.000 0.535 50 G N -2.024 107.050 108.800 0.456 0.000 2.359 50 G HA2 0.646 4.605 3.960 -0.001 0.000 0.293 50 G HA3 0.646 4.605 3.960 -0.001 0.000 0.293 50 G C 0.173 175.252 174.900 0.298 0.000 1.300 50 G CA 0.414 45.749 45.100 0.392 0.000 0.888 50 G HN 1.987 nan 8.290 nan 0.000 0.541 51 G N -0.487 108.473 108.800 0.268 0.000 2.569 51 G HA2 0.557 4.516 3.960 -0.001 0.000 0.249 51 G HA3 0.557 4.516 3.960 -0.001 0.000 0.249 51 G C 0.718 175.731 174.900 0.188 0.000 1.216 51 G CA 1.090 46.315 45.100 0.209 0.000 0.845 51 G HN 1.479 nan 8.290 nan 0.000 0.568 52 S N -0.922 114.818 115.700 0.066 0.000 2.596 52 S HA 0.464 4.934 4.470 -0.001 0.000 0.260 52 S C 1.589 176.096 174.600 -0.156 0.000 1.336 52 S CA 1.135 59.325 58.200 -0.017 0.000 0.993 52 S CB 0.421 63.585 63.200 -0.059 0.000 0.923 52 S HN 2.219 nan 8.310 nan 0.000 0.567 53 G N 1.386 110.073 108.800 -0.189 0.000 2.176 53 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.232 53 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.232 53 G C 0.351 175.165 174.900 -0.143 0.000 0.986 53 G CA 0.416 45.349 45.100 -0.277 0.000 0.643 53 G HN 0.777 nan 8.290 nan 0.000 0.522 54 H N 0.483 119.664 119.070 0.185 0.000 2.784 54 H HA 0.286 4.841 4.556 -0.001 0.000 0.273 54 H C 0.722 176.095 175.328 0.076 0.000 1.112 54 H CA 0.140 56.273 56.048 0.141 0.000 1.162 54 H CB 0.567 30.386 29.762 0.094 0.000 1.586 54 H HN 0.507 nan 8.280 nan 0.000 0.548 55 E N 3.066 123.348 120.200 0.136 0.000 2.481 55 E HA -0.038 4.311 4.350 -0.001 0.000 0.263 55 E C -1.329 175.334 176.600 0.106 0.000 0.992 55 E CA -0.812 55.647 56.400 0.099 0.000 0.938 55 E CB 0.826 30.576 29.700 0.084 0.000 0.933 55 E HN 0.216 nan 8.360 nan 0.000 0.453 56 P HA -0.021 nan 4.420 nan 0.000 0.245 56 P C -0.476 176.767 177.300 -0.094 0.000 1.212 56 P CA 0.304 63.355 63.100 -0.083 0.000 0.774 56 P CB 0.303 31.823 31.700 -0.301 0.000 0.999 57 A N 0.573 123.458 122.820 0.109 0.000 2.444 57 A HA 0.135 4.454 4.320 -0.001 0.000 0.287 57 A C -0.003 177.457 177.584 -0.207 0.000 1.195 57 A CA 0.044 52.082 52.037 0.002 0.000 0.858 57 A CB -0.892 18.017 19.000 -0.152 0.000 1.117 57 A HN 0.247 nan 8.150 nan 0.000 0.521 58 H N 1.479 120.689 119.070 0.234 0.000 3.233 58 H HA 0.073 4.628 4.556 -0.001 0.000 0.263 58 H C 1.749 177.116 175.328 0.065 0.000 1.168 58 H CA 0.570 56.781 56.048 0.271 0.000 1.159 58 H CB 0.502 30.411 29.762 0.245 0.000 1.593 58 H HN 0.556 nan 8.280 nan 0.000 0.580 59 V N -1.099 118.862 119.914 0.078 0.000 2.453 59 V HA -0.157 3.962 4.120 -0.001 0.000 0.252 59 V C 2.135 178.021 176.094 -0.347 0.000 1.068 59 V CA 2.143 64.434 62.300 -0.015 0.000 1.070 59 V CB -0.999 30.877 31.823 0.088 0.000 0.664 59 V HN 0.436 nan 8.190 nan 0.000 0.461 60 G N -1.932 106.400 108.800 -0.779 0.000 2.848 60 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.208 60 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.208 60 G C 0.812 175.008 174.900 -1.174 0.000 1.152 60 G CA 0.464 44.519 45.100 -1.741 0.000 0.789 60 G HN 0.666 nan 8.290 nan 0.000 0.531 61 Y N -0.346 119.814 120.300 -0.233 0.000 2.641 61 Y HA 0.369 4.918 4.550 -0.001 0.000 0.248 61 Y C 0.487 176.321 175.900 -0.109 0.000 1.170 61 Y CA -1.314 56.749 58.100 -0.061 0.000 1.201 61 Y CB 0.448 38.996 38.460 0.147 0.000 1.232 61 Y HN -0.108 nan 8.280 nan 0.000 0.537 62 V N 1.204 121.084 119.914 -0.057 0.000 2.406 62 V HA 0.797 4.916 4.120 -0.001 0.000 0.272 62 V C 0.549 176.627 176.094 -0.027 0.000 1.043 62 V CA 0.146 62.426 62.300 -0.033 0.000 0.915 62 V CB 0.568 32.387 31.823 -0.007 0.000 0.988 62 V HN 0.476 nan 8.190 nan 0.000 0.466 63 G N 2.993 111.791 108.800 -0.003 0.000 2.336 63 G HA2 0.247 4.206 3.960 -0.001 0.000 0.300 63 G HA3 0.247 4.206 3.960 -0.001 0.000 0.300 63 G C -0.677 174.238 174.900 0.026 0.000 1.375 63 G CA -0.343 44.771 45.100 0.022 0.000 0.885 63 G HN 0.670 nan 8.290 nan 0.000 0.599 64 S N -0.412 115.318 115.700 0.050 0.000 2.544 64 S HA 0.444 4.913 4.470 -0.001 0.000 0.290 64 S C 1.741 176.352 174.600 0.019 0.000 1.276 64 S CA 2.021 60.253 58.200 0.053 0.000 1.075 64 S CB 0.004 63.242 63.200 0.062 0.000 0.849 64 S HN 2.642 nan 8.310 nan 0.000 0.494 65 G N 4.083 112.882 108.800 -0.001 0.000 2.199 65 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.254 65 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.254 65 G C 0.300 175.146 174.900 -0.090 0.000 0.982 65 G CA 0.735 45.808 45.100 -0.044 0.000 0.632 65 G HN 0.621 nan 8.290 nan 0.000 0.529 66 M N -1.011 118.547 119.600 -0.070 0.000 2.315 66 M HA 0.538 5.018 4.480 -0.001 0.000 0.227 66 M C 0.463 176.705 176.300 -0.096 0.000 1.356 66 M CA -0.570 54.678 55.300 -0.087 0.000 1.829 66 M CB 0.095 32.671 32.600 -0.039 0.000 1.261 66 M HN -0.035 nan 8.290 nan 0.000 0.901 67 L N 0.818 121.980 121.223 -0.102 0.000 2.371 67 L HA 0.280 4.620 4.340 -0.001 0.000 0.272 67 L C 0.991 177.790 176.870 -0.119 0.000 1.124 67 L CA -0.431 54.325 54.840 -0.140 0.000 0.816 67 L CB 0.827 42.775 42.059 -0.186 0.000 1.129 67 L HN 0.733 nan 8.230 nan 0.000 0.448 68 A N 2.455 125.164 122.820 -0.185 0.000 2.132 68 A HA 0.549 4.869 4.320 -0.001 0.000 0.213 68 A C 0.762 178.302 177.584 -0.073 0.000 1.154 68 A CA 0.947 52.835 52.037 -0.249 0.000 0.753 68 A CB -0.001 18.604 19.000 -0.658 0.000 0.826 68 A HN 0.792 nan 8.150 nan 0.000 0.469 69 A N -1.966 120.829 122.820 -0.041 0.000 2.599 69 A HA 0.699 5.019 4.320 -0.001 0.000 0.294 69 A C -0.775 176.832 177.584 0.038 0.000 1.055 69 A CA 0.078 52.149 52.037 0.057 0.000 0.683 69 A CB 0.222 19.270 19.000 0.081 0.000 1.278 69 A HN 1.542 nan 8.150 nan 0.000 0.412 70 A N 0.269 123.144 122.820 0.091 0.000 2.435 70 A HA 0.779 5.098 4.320 -0.001 0.000 0.304 70 A C -1.129 176.547 177.584 0.154 0.000 1.064 70 A CA -0.534 51.568 52.037 0.107 0.000 0.727 70 A CB 1.605 20.686 19.000 0.135 0.000 1.284 70 A HN 1.673 nan 8.150 nan 0.000 0.415 71 V N 1.766 121.782 119.914 0.169 0.000 2.378 71 V HA 0.522 4.641 4.120 -0.001 0.000 0.288 71 V C -0.088 176.112 176.094 0.176 0.000 1.016 71 V CA -0.339 62.053 62.300 0.153 0.000 0.840 71 V CB 1.298 33.171 31.823 0.084 0.000 0.994 71 V HN 0.888 nan 8.190 nan 0.000 0.431 72 T N 4.073 118.725 114.554 0.162 0.000 2.771 72 T HA 0.636 4.985 4.350 -0.001 0.000 0.281 72 T C 0.610 175.375 174.700 0.109 0.000 0.982 72 T CA -0.097 62.094 62.100 0.151 0.000 0.978 72 T CB 1.669 70.606 68.868 0.116 0.000 0.930 72 T HN 0.891 nan 8.240 nan 0.000 0.447 73 G N 3.396 112.258 108.800 0.104 0.000 2.532 73 G HA2 0.624 4.583 3.960 -0.001 0.000 0.291 73 G HA3 0.624 4.583 3.960 -0.001 0.000 0.291 73 G C -2.662 172.263 174.900 0.042 0.000 1.349 73 G CA -1.601 43.540 45.100 0.067 0.000 1.038 73 G HN 0.402 nan 8.290 nan 0.000 0.518 74 P HA 0.129 nan 4.420 nan 0.000 0.272 74 P C 0.036 177.313 177.300 -0.039 0.000 1.254 74 P CA -0.692 62.402 63.100 -0.010 0.000 0.795 74 P CB 0.363 32.058 31.700 -0.009 0.000 1.022 75 L N 2.095 123.251 121.223 -0.113 0.000 2.667 75 L HA 0.005 4.344 4.340 -0.001 0.000 0.278 75 L C -0.141 176.631 176.870 -0.163 0.000 1.217 75 L CA 0.562 55.246 54.840 -0.261 0.000 0.935 75 L CB -1.767 40.073 42.059 -0.367 0.000 1.193 75 L HN 0.248 nan 8.230 nan 0.000 0.493 76 F N 4.004 123.862 119.950 -0.155 0.000 3.100 76 F HA -0.255 4.271 4.527 -0.001 0.000 0.283 76 F C 0.226 175.947 175.800 -0.132 0.000 0.900 76 F CA 0.718 58.597 58.000 -0.201 0.000 1.010 76 F CB -2.255 36.484 39.000 -0.436 0.000 1.029 76 F HN 0.426 nan 8.300 nan 0.000 0.637 77 I N 1.442 122.080 120.570 0.113 0.000 2.534 77 I HA 0.305 4.474 4.170 -0.001 0.000 0.288 77 I C -2.146 174.022 176.117 0.086 0.000 1.077 77 I CA -1.863 59.482 61.300 0.075 0.000 1.051 77 I CB 3.025 41.050 38.000 0.043 0.000 1.234 77 I HN -0.321 nan 8.210 nan 0.000 0.425 78 P HA 0.218 nan 4.420 nan 0.000 0.272 78 P C -2.673 174.656 177.300 0.049 0.000 1.240 78 P CA -1.445 61.723 63.100 0.113 0.000 0.791 78 P CB -0.260 31.530 31.700 0.150 0.000 0.978 79 P HA 0.119 nan 4.420 nan 0.000 0.272 79 P C -0.289 176.950 177.300 -0.100 0.000 1.223 79 P CA 0.054 63.133 63.100 -0.035 0.000 0.784 79 P CB 0.545 32.212 31.700 -0.055 0.000 0.923 80 K N 0.657 121.014 120.400 -0.073 0.000 2.355 80 K HA 0.072 4.392 4.320 -0.001 0.000 0.270 80 K C 1.751 178.270 176.600 -0.134 0.000 1.003 80 K CA -0.021 56.216 56.287 -0.082 0.000 0.957 80 K CB 0.096 32.569 32.500 -0.045 0.000 0.939 80 K HN 0.418 nan 8.250 nan 0.000 0.482 81 S N 2.569 118.190 115.700 -0.133 0.000 2.383 81 S HA -0.273 4.196 4.470 -0.001 0.000 0.229 81 S C 1.736 176.267 174.600 -0.115 0.000 1.030 81 S CA 1.559 59.667 58.200 -0.154 0.000 1.002 81 S CB -0.350 62.788 63.200 -0.104 0.000 0.829 81 S HN 0.756 nan 8.310 nan 0.000 0.467 82 K N 2.034 122.387 120.400 -0.077 0.000 2.103 82 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 82 K C 1.628 178.192 176.600 -0.059 0.000 1.048 82 K CA 1.895 58.148 56.287 -0.057 0.000 0.930 82 K CB -0.619 31.858 32.500 -0.039 0.000 0.716 82 K HN 0.530 nan 8.250 nan 0.000 0.444 83 N N 0.595 119.255 118.700 -0.068 0.000 2.290 83 N HA 0.077 4.817 4.740 -0.001 0.000 0.179 83 N C 1.858 177.325 175.510 -0.072 0.000 1.016 83 N CA 0.755 53.773 53.050 -0.053 0.000 0.871 83 N CB -0.037 38.431 38.487 -0.031 0.000 0.987 83 N HN 0.083 nan 8.380 nan 0.000 0.431 84 I N 0.643 121.129 120.570 -0.140 0.000 2.151 84 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 84 I C 2.119 178.183 176.117 -0.088 0.000 1.080 84 I CA 0.935 62.131 61.300 -0.174 0.000 1.339 84 I CB -0.116 37.647 38.000 -0.395 0.000 1.039 84 I HN 0.202 nan 8.210 nan 0.000 0.409 85 L N 0.654 121.828 121.223 -0.081 0.000 2.109 85 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 85 L C 2.367 179.214 176.870 -0.037 0.000 1.086 85 L CA 1.762 56.573 54.840 -0.048 0.000 0.760 85 L CB -0.668 41.363 42.059 -0.046 0.000 0.910 85 L HN 0.048 nan 8.230 nan 0.000 0.437 86 K N -0.401 119.974 120.400 -0.041 0.000 2.015 86 K HA -0.272 4.048 4.320 -0.001 0.000 0.216 86 K C 2.041 178.617 176.600 -0.041 0.000 1.052 86 K CA 1.927 58.190 56.287 -0.039 0.000 0.937 86 K CB -0.544 31.933 32.500 -0.038 0.000 0.719 86 K HN 0.506 nan 8.250 nan 0.000 0.446 87 A N 1.414 124.215 122.820 -0.032 0.000 1.892 87 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 87 A C 2.137 179.705 177.584 -0.025 0.000 1.188 87 A CA 1.701 53.723 52.037 -0.024 0.000 0.631 87 A CB -0.708 18.296 19.000 0.007 0.000 0.822 87 A HN 0.286 nan 8.150 nan 0.000 0.447 88 I N -1.295 119.267 120.570 -0.013 0.000 2.226 88 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 88 I C 2.802 178.913 176.117 -0.009 0.000 1.100 88 I CA 1.595 62.893 61.300 -0.003 0.000 1.374 88 I CB -0.370 37.633 38.000 0.006 0.000 1.057 88 I HN 0.286 nan 8.210 nan 0.000 0.413 89 R N 0.237 120.726 120.500 -0.019 0.000 2.096 89 R HA -0.211 4.128 4.340 -0.001 0.000 0.235 89 R C 2.358 178.642 176.300 -0.026 0.000 1.127 89 R CA 1.423 57.511 56.100 -0.019 0.000 0.968 89 R CB -0.264 30.021 30.300 -0.025 0.000 0.861 89 R HN 0.449 nan 8.270 nan 0.000 0.440 90 Q N 0.650 120.421 119.800 -0.049 0.000 2.083 90 Q HA -0.112 4.227 4.340 -0.001 0.000 0.198 90 Q C 1.989 177.966 176.000 -0.038 0.000 0.969 90 Q CA 1.774 57.531 55.803 -0.077 0.000 0.838 90 Q CB 0.210 28.853 28.738 -0.158 0.000 0.900 90 Q HN 0.353 nan 8.270 nan 0.000 0.436 91 V N -0.552 119.349 119.914 -0.021 0.000 2.667 91 V HA -0.049 4.070 4.120 -0.001 0.000 0.252 91 V C 0.912 177.070 176.094 0.106 0.000 1.065 91 V CA 0.882 63.209 62.300 0.044 0.000 1.083 91 V CB -1.153 30.633 31.823 -0.062 0.000 0.692 91 V HN 0.285 nan 8.190 nan 0.000 0.468 92 N N 1.859 120.589 118.700 0.050 0.000 2.412 92 N HA 0.089 4.828 4.740 -0.001 0.000 0.254 92 N C 0.557 176.096 175.510 0.050 0.000 1.232 92 N CA 1.019 54.098 53.050 0.049 0.000 0.880 92 N CB 0.748 39.249 38.487 0.024 0.000 1.076 92 N HN 0.577 nan 8.380 nan 0.000 0.458 93 S N 1.146 116.875 115.700 0.049 0.000 3.067 93 S HA 0.338 4.807 4.470 -0.001 0.000 0.253 93 S C 0.855 175.464 174.600 0.015 0.000 0.942 93 S CA -0.005 58.209 58.200 0.024 0.000 1.197 93 S CB -0.375 62.833 63.200 0.014 0.000 1.143 93 S HN 1.054 nan 8.310 nan 0.000 0.638 94 G N 1.606 110.418 108.800 0.021 0.000 2.131 94 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.223 94 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.223 94 G C 0.329 175.239 174.900 0.016 0.000 0.990 94 G CA 0.298 45.407 45.100 0.015 0.000 0.671 94 G HN 0.538 nan 8.290 nan 0.000 0.521 95 K N 0.061 120.476 120.400 0.025 0.000 2.387 95 K HA 0.505 4.824 4.320 -0.001 0.000 0.203 95 K C 1.201 177.821 176.600 0.033 0.000 1.030 95 K CA 0.413 56.713 56.287 0.023 0.000 1.099 95 K CB 0.973 33.486 32.500 0.022 0.000 0.863 95 K HN 1.521 nan 8.250 nan 0.000 0.529 96 G N 0.903 109.727 108.800 0.041 0.000 2.699 96 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.686 96 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.686 96 G C -1.353 173.589 174.900 0.069 0.000 1.301 96 G CA -0.474 44.659 45.100 0.055 0.000 0.816 96 G HN 0.178 nan 8.290 nan 0.000 0.595 97 V N 0.691 120.654 119.914 0.081 0.000 2.808 97 V HA 0.817 4.936 4.120 -0.001 0.000 0.308 97 V C -1.124 175.047 176.094 0.127 0.000 1.099 97 V CA -0.979 61.374 62.300 0.087 0.000 0.920 97 V CB 1.747 33.599 31.823 0.050 0.000 1.014 97 V HN 1.589 nan 8.190 nan 0.000 0.425 98 F N 5.823 125.769 119.950 -0.007 0.000 2.458 98 F HA 0.819 5.345 4.527 -0.001 0.000 0.336 98 F C -0.388 175.416 175.800 0.006 0.000 1.114 98 F CA -0.397 57.603 58.000 0.001 0.000 0.987 98 F CB 2.044 41.030 39.000 -0.025 0.000 1.130 98 F HN 0.473 nan 8.300 nan 0.000 0.458 99 V N 6.977 126.699 119.914 -0.319 0.000 2.495 99 V HA 0.417 4.537 4.120 -0.001 0.000 0.298 99 V C -0.151 175.832 176.094 -0.186 0.000 1.031 99 V CA -0.843 61.370 62.300 -0.144 0.000 0.871 99 V CB 1.710 33.487 31.823 -0.078 0.000 0.988 99 V HN 0.548 nan 8.190 nan 0.000 0.432 100 I N 5.528 126.062 120.570 -0.061 0.000 2.321 100 I HA 0.465 4.634 4.170 -0.001 0.000 0.291 100 I C -0.483 175.483 176.117 -0.252 0.000 0.998 100 I CA -0.026 61.252 61.300 -0.037 0.000 1.227 100 I CB 1.136 39.204 38.000 0.113 0.000 1.368 100 I HN 0.444 nan 8.210 nan 0.000 0.466 101 I N 6.670 127.078 120.570 -0.270 0.000 2.433 101 I HA 0.332 4.502 4.170 -0.001 0.000 0.292 101 I C -0.107 175.925 176.117 -0.141 0.000 1.001 101 I CA -0.874 60.157 61.300 -0.447 0.000 1.119 101 I CB 1.434 39.133 38.000 -0.501 0.000 1.289 101 I HN 0.437 nan 8.210 nan 0.000 0.438 102 K N 3.482 123.867 120.400 -0.025 0.000 2.270 102 K HA 0.112 4.431 4.320 -0.001 0.000 0.276 102 K C 0.137 176.872 176.600 0.225 0.000 1.023 102 K CA -0.462 55.929 56.287 0.174 0.000 0.955 102 K CB 0.499 33.225 32.500 0.377 0.000 0.975 102 K HN 0.364 nan 8.250 nan 0.000 0.471 103 N N 3.497 122.238 118.700 0.067 0.000 2.971 103 N HA 0.058 4.797 4.740 -0.001 0.000 0.294 103 N C -1.619 173.767 175.510 -0.208 0.000 1.210 103 N CA 0.149 53.179 53.050 -0.033 0.000 1.157 103 N CB -0.474 37.983 38.487 -0.051 0.000 1.450 103 N HN 0.313 nan 8.380 nan 0.000 0.527 104 F N -0.355 119.628 119.950 0.054 0.000 2.532 104 F HA 0.341 4.867 4.527 -0.001 0.000 0.321 104 F C 1.588 177.435 175.800 0.079 0.000 1.089 104 F CA -0.951 57.094 58.000 0.075 0.000 0.926 104 F CB 1.631 40.697 39.000 0.111 0.000 1.168 104 F HN 0.171 nan 8.300 nan 0.000 0.459 105 E N 1.461 121.805 120.200 0.240 0.000 2.070 105 E HA -0.267 4.082 4.350 -0.001 0.000 0.197 105 E C 2.040 178.741 176.600 0.168 0.000 1.004 105 E CA 1.722 58.218 56.400 0.159 0.000 0.805 105 E CB -0.001 29.774 29.700 0.125 0.000 0.744 105 E HN 0.781 nan 8.360 nan 0.000 0.451 106 A N 1.336 124.278 122.820 0.202 0.000 1.898 106 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 106 A C 1.675 179.367 177.584 0.179 0.000 1.181 106 A CA 1.899 54.031 52.037 0.158 0.000 0.620 106 A CB -0.433 18.652 19.000 0.142 0.000 0.819 106 A HN 0.140 nan 8.150 nan 0.000 0.442 107 D N 0.129 120.680 120.400 0.253 0.000 2.117 107 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 107 D C 1.827 178.344 176.300 0.361 0.000 0.987 107 D CA 1.034 55.247 54.000 0.354 0.000 0.829 107 D CB -0.266 40.757 40.800 0.371 0.000 0.961 107 D HN 0.437 nan 8.370 nan 0.000 0.460 108 L N 0.257 121.609 121.223 0.216 0.000 2.056 108 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 108 L C 2.354 179.281 176.870 0.095 0.000 1.078 108 L CA 1.037 55.947 54.840 0.118 0.000 0.749 108 L CB -0.340 41.754 42.059 0.058 0.000 0.901 108 L HN -0.001 nan 8.230 nan 0.000 0.433 109 K N 0.031 120.485 120.400 0.091 0.000 2.032 109 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 109 K C 2.071 178.695 176.600 0.039 0.000 1.048 109 K CA 1.398 57.717 56.287 0.053 0.000 0.927 109 K CB 0.102 32.631 32.500 0.049 0.000 0.712 109 K HN 0.151 nan 8.250 nan 0.000 0.441 110 E N 0.115 120.345 120.200 0.050 0.000 2.047 110 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 110 E C 2.028 178.565 176.600 -0.104 0.000 0.987 110 E CA 1.196 57.567 56.400 -0.048 0.000 0.799 110 E CB -0.383 29.253 29.700 -0.107 0.000 0.752 110 E HN 0.326 nan 8.360 nan 0.000 0.449 111 F N 1.707 121.634 119.950 -0.039 0.000 2.171 111 F HA -0.193 4.334 4.527 -0.001 0.000 0.300 111 F C 2.314 178.044 175.800 -0.116 0.000 1.090 111 F CA 1.457 59.411 58.000 -0.077 0.000 1.293 111 F CB -0.553 38.388 39.000 -0.098 0.000 1.013 111 F HN 0.093 nan 8.300 nan 0.000 0.486 112 N N 0.306 119.031 118.700 0.041 0.000 2.084 112 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 112 N C 1.796 177.290 175.510 -0.027 0.000 1.030 112 N CA 1.641 54.665 53.050 -0.043 0.000 0.849 112 N CB -0.240 38.215 38.487 -0.053 0.000 1.012 112 N HN 0.258 nan 8.380 nan 0.000 0.423 113 E N -0.543 119.643 120.200 -0.023 0.000 2.058 113 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 113 E C 1.762 178.343 176.600 -0.032 0.000 0.997 113 E CA 1.292 57.676 56.400 -0.027 0.000 0.801 113 E CB -0.232 29.448 29.700 -0.033 0.000 0.746 113 E HN 0.575 nan 8.360 nan 0.000 0.450 114 A N 0.655 123.447 122.820 -0.048 0.000 1.930 114 A HA -0.073 4.247 4.320 -0.001 0.000 0.215 114 A C 2.099 179.672 177.584 -0.018 0.000 1.176 114 A CA 0.599 52.606 52.037 -0.049 0.000 0.632 114 A CB -0.331 18.611 19.000 -0.097 0.000 0.819 114 A HN 0.132 nan 8.150 nan 0.000 0.445 115 I N 0.354 120.922 120.570 -0.003 0.000 2.202 115 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 115 I C 2.527 178.651 176.117 0.012 0.000 1.091 115 I CA 1.927 63.235 61.300 0.013 0.000 1.368 115 I CB -0.192 37.811 38.000 0.005 0.000 1.058 115 I HN 0.464 nan 8.210 nan 0.000 0.410 116 K N 0.684 121.086 120.400 0.002 0.000 2.097 116 K HA -0.145 4.175 4.320 -0.001 0.000 0.205 116 K C 1.825 178.427 176.600 0.004 0.000 1.050 116 K CA 1.262 57.553 56.287 0.008 0.000 0.938 116 K CB -0.407 32.096 32.500 0.004 0.000 0.718 116 K HN 0.233 nan 8.250 nan 0.000 0.442 117 E N 0.866 121.064 120.200 -0.003 0.000 2.085 117 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 117 E C 2.193 178.792 176.600 -0.002 0.000 0.994 117 E CA 1.422 57.819 56.400 -0.005 0.000 0.801 117 E CB -0.182 29.511 29.700 -0.013 0.000 0.743 117 E HN 0.532 nan 8.360 nan 0.000 0.453 118 A N 1.331 124.151 122.820 0.000 0.000 1.969 118 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 118 A C 2.056 179.646 177.584 0.010 0.000 1.169 118 A CA 0.833 52.873 52.037 0.004 0.000 0.635 118 A CB -0.254 18.750 19.000 0.007 0.000 0.810 118 A HN 0.059 nan 8.150 nan 0.000 0.445 119 R N -0.395 120.113 120.500 0.014 0.000 2.115 119 R HA -0.091 4.249 4.340 -0.001 0.000 0.230 119 R C 2.214 178.522 176.300 0.013 0.000 1.111 119 R CA 1.775 57.886 56.100 0.018 0.000 0.976 119 R CB -0.745 29.570 30.300 0.025 0.000 0.870 119 R HN 0.737 nan 8.270 nan 0.000 0.445 120 T N -2.511 112.049 114.554 0.009 0.000 3.113 120 T HA 0.050 4.399 4.350 -0.001 0.000 0.256 120 T C 1.294 175.997 174.700 0.005 0.000 1.131 120 T CA 0.489 62.593 62.100 0.007 0.000 1.074 120 T CB 0.202 69.073 68.868 0.005 0.000 0.944 120 T HN 0.195 nan 8.240 nan 0.000 0.516 121 E N 0.386 120.588 120.200 0.004 0.000 2.465 121 E HA 0.347 4.697 4.350 -0.001 0.000 0.191 121 E C 1.377 177.980 176.600 0.004 0.000 1.053 121 E CA 0.130 56.531 56.400 0.002 0.000 0.869 121 E CB -0.135 29.565 29.700 0.000 0.000 0.977 121 E HN 0.692 nan 8.360 nan 0.000 0.483 122 G N 1.315 110.120 108.800 0.007 0.000 2.176 122 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.253 122 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.253 122 G C 0.262 175.169 174.900 0.012 0.000 0.979 122 G CA -0.142 44.964 45.100 0.009 0.000 0.641 122 G HN 0.232 nan 8.290 nan 0.000 0.530 123 I N 1.343 121.921 120.570 0.013 0.000 2.441 123 I HA 0.215 4.385 4.170 -0.001 0.000 0.287 123 I C 0.120 176.251 176.117 0.024 0.000 1.049 123 I CA -0.400 60.910 61.300 0.018 0.000 1.381 123 I CB 1.073 39.083 38.000 0.017 0.000 1.409 123 I HN -0.017 nan 8.210 nan 0.000 0.523 124 D N 7.139 127.556 120.400 0.028 0.000 2.551 124 D HA 0.166 4.806 4.640 -0.001 0.000 0.223 124 D C -0.411 175.914 176.300 0.042 0.000 1.144 124 D CA -0.188 53.833 54.000 0.034 0.000 1.025 124 D CB 0.225 41.045 40.800 0.034 0.000 1.085 124 D HN 0.260 nan 8.370 nan 0.000 0.506 125 V N 1.678 121.615 119.914 0.038 0.000 2.481 125 V HA 0.703 4.822 4.120 -0.001 0.000 0.286 125 V C -0.169 175.938 176.094 0.022 0.000 1.042 125 V CA -0.640 61.681 62.300 0.034 0.000 0.928 125 V CB 1.484 33.327 31.823 0.033 0.000 0.986 125 V HN 0.231 nan 8.190 nan 0.000 0.462 126 R N 3.692 124.163 120.500 -0.048 0.000 2.855 126 R HA 0.703 5.043 4.340 -0.001 0.000 0.266 126 R C -1.593 174.345 176.300 -0.604 0.000 1.034 126 R CA -0.589 55.403 56.100 -0.180 0.000 0.944 126 R CB 2.398 32.668 30.300 -0.051 0.000 1.219 126 R HN 0.970 nan 8.270 nan 0.000 0.474 127 Y N -1.373 118.440 120.300 -0.811 0.000 2.655 127 Y HA 0.792 5.342 4.550 -0.001 0.000 0.336 127 Y C -1.447 174.074 175.900 -0.631 0.000 1.154 127 Y CA -1.364 56.162 58.100 -0.957 0.000 1.055 127 Y CB 1.302 39.505 38.460 -0.428 0.000 1.295 127 Y HN 0.517 nan 8.280 nan 0.000 0.465 128 I N 1.220 121.688 120.570 -0.170 0.000 2.769 128 I HA 0.692 4.862 4.170 -0.001 0.000 0.298 128 I C -1.615 174.604 176.117 0.169 0.000 1.128 128 I CA -1.076 60.292 61.300 0.113 0.000 1.031 128 I CB 2.445 40.608 38.000 0.273 0.000 1.235 128 I HN 0.616 nan 8.210 nan 0.000 0.423 129 V N 5.498 125.522 119.914 0.183 0.000 2.370 129 V HA 0.424 4.543 4.120 -0.001 0.000 0.283 129 V C 0.177 176.371 176.094 0.167 0.000 1.023 129 V CA -0.565 61.819 62.300 0.140 0.000 0.857 129 V CB 1.245 33.151 31.823 0.138 0.000 0.985 129 V HN 0.767 nan 8.190 nan 0.000 0.443 130 S N 4.696 120.436 115.700 0.066 0.000 2.505 130 S HA 0.266 4.736 4.470 -0.001 0.000 0.276 130 S C 0.321 174.933 174.600 0.020 0.000 1.274 130 S CA -0.424 57.762 58.200 -0.022 0.000 1.053 130 S CB -0.173 63.001 63.200 -0.044 0.000 0.919 130 S HN 0.972 nan 8.310 nan 0.000 0.490 131 H N 3.384 122.408 119.070 -0.077 0.000 3.038 131 H HA 0.232 4.788 4.556 -0.001 0.000 0.223 131 H C -0.391 174.909 175.328 -0.046 0.000 1.400 131 H CA -0.525 55.480 56.048 -0.071 0.000 1.153 131 H CB -0.593 29.110 29.762 -0.097 0.000 2.234 131 H HN 0.679 nan 8.280 nan 0.000 0.541 132 D N -0.340 119.974 120.400 -0.143 0.000 2.323 132 D HA -0.105 4.534 4.640 -0.001 0.000 0.209 132 D C 0.330 176.642 176.300 0.019 0.000 0.973 132 D CA -0.055 53.863 54.000 -0.137 0.000 0.874 132 D CB 0.100 40.816 40.800 -0.141 0.000 0.930 132 D HN 0.376 nan 8.370 nan 0.000 0.521 133 D N 1.285 121.710 120.400 0.042 0.000 2.401 133 D HA -0.012 4.627 4.640 -0.001 0.000 0.254 133 D C 1.198 177.555 176.300 0.095 0.000 1.192 133 D CA -0.326 53.706 54.000 0.054 0.000 0.885 133 D CB 0.464 41.259 40.800 -0.008 0.000 1.147 133 D HN 0.346 nan 8.370 nan 0.000 0.478 134 I N 0.938 121.580 120.570 0.121 0.000 3.914 134 I HA 0.211 4.380 4.170 -0.001 0.000 0.333 134 I C 0.461 176.624 176.117 0.076 0.000 1.449 134 I CA -0.707 60.662 61.300 0.116 0.000 1.135 134 I CB -0.163 37.944 38.000 0.178 0.000 1.073 134 I HN 0.209 nan 8.210 nan 0.000 0.401 135 S N 1.736 117.488 115.700 0.087 0.000 2.608 135 S HA 0.572 5.042 4.470 -0.001 0.000 0.261 135 S C 0.171 174.818 174.600 0.077 0.000 1.314 135 S CA -0.040 58.241 58.200 0.135 0.000 0.992 135 S CB 1.759 65.046 63.200 0.144 0.000 0.935 135 S HN 0.480 nan 8.310 nan 0.000 0.564 136 V N -0.376 119.627 119.914 0.148 0.000 2.876 136 V HA 0.558 4.677 4.120 -0.001 0.000 0.312 136 V C -0.211 175.943 176.094 0.101 0.000 1.085 136 V CA -1.227 61.138 62.300 0.109 0.000 0.945 136 V CB 1.675 33.596 31.823 0.164 0.000 1.017 136 V HN 1.031 nan 8.190 nan 0.000 0.428 137 N N 2.650 121.369 118.700 0.031 0.000 2.452 137 N HA 0.131 4.870 4.740 -0.001 0.000 0.266 137 N C 1.177 176.639 175.510 -0.079 0.000 1.209 137 N CA 0.595 53.640 53.050 -0.007 0.000 0.929 137 N CB 1.914 40.387 38.487 -0.023 0.000 1.063 137 N HN 1.110 nan 8.380 nan 0.000 0.472 138 A N 4.269 127.073 122.820 -0.027 0.000 2.178 138 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 138 A C 0.104 177.574 177.584 -0.189 0.000 1.157 138 A CA 0.926 52.933 52.037 -0.051 0.000 0.689 138 A CB -0.240 18.788 19.000 0.048 0.000 0.787 138 A HN 0.716 nan 8.150 nan 0.000 0.465 139 Y N 0.137 120.203 120.300 -0.390 0.000 2.350 139 Y HA 0.415 4.964 4.550 -0.001 0.000 0.338 139 Y C 0.735 176.321 175.900 -0.523 0.000 0.961 139 Y CA -0.897 56.915 58.100 -0.480 0.000 1.100 139 Y CB 1.165 39.479 38.460 -0.243 0.000 1.179 139 Y HN 0.535 nan 8.280 nan 0.000 0.454 140 N N 2.301 120.469 118.700 -0.887 0.000 2.926 140 N HA -0.288 4.452 4.740 -0.001 0.000 0.192 140 N C 0.192 175.364 175.510 -0.563 0.000 1.055 140 N CA 1.597 54.235 53.050 -0.687 0.000 1.022 140 N CB -2.057 36.075 38.487 -0.592 0.000 0.974 140 N HN 0.561 nan 8.380 nan 0.000 0.569 141 F N -1.470 118.318 119.950 -0.270 0.000 3.069 141 F HA -0.229 4.297 4.527 -0.001 0.000 0.285 141 F C 0.312 176.030 175.800 -0.136 0.000 0.827 141 F CA 0.962 58.864 58.000 -0.165 0.000 1.108 141 F CB -2.949 35.968 39.000 -0.139 0.000 1.252 141 F HN 0.510 nan 8.300 nan 0.000 0.483 142 H N 0.204 119.308 119.070 0.057 0.000 2.886 142 H HA 0.265 4.821 4.556 -0.001 0.000 0.329 142 H C 0.772 176.071 175.328 -0.049 0.000 1.044 142 H CA -0.536 55.519 56.048 0.011 0.000 1.456 142 H CB 0.489 30.250 29.762 -0.001 0.000 1.464 142 H HN 0.149 nan 8.280 nan 0.000 0.573 143 K N 2.281 122.675 120.400 -0.009 0.000 2.527 143 K HA -0.080 4.239 4.320 -0.001 0.000 0.278 143 K C 1.011 177.407 176.600 -0.340 0.000 0.981 143 K CA 0.262 56.384 56.287 -0.275 0.000 1.009 143 K CB 0.670 32.833 32.500 -0.563 0.000 0.895 143 K HN 0.648 nan 8.250 nan 0.000 0.493 144 R N 1.195 121.541 120.500 -0.257 0.000 2.100 144 R HA -0.030 4.310 4.340 -0.001 0.000 0.220 144 R C -0.030 176.190 176.300 -0.134 0.000 1.091 144 R CA 0.337 56.345 56.100 -0.153 0.000 0.986 144 R CB -0.065 30.183 30.300 -0.087 0.000 0.888 144 R HN 0.695 nan 8.270 nan 0.000 0.444 145 H N 0.102 119.158 119.070 -0.024 0.000 2.820 145 H HA -0.127 4.429 4.556 -0.001 0.000 0.295 145 H C -0.329 174.926 175.328 -0.121 0.000 1.187 145 H CA 0.424 56.458 56.048 -0.024 0.000 1.144 145 H CB -1.242 28.515 29.762 -0.009 0.000 1.354 145 H HN 0.084 nan 8.280 nan 0.000 0.395 146 R N 0.398 120.804 120.500 -0.157 0.000 2.774 146 R HA 0.356 4.696 4.340 -0.001 0.000 0.269 146 R C 1.344 177.507 176.300 -0.229 0.000 1.068 146 R CA 0.430 56.258 56.100 -0.452 0.000 1.180 146 R CB 0.299 30.212 30.300 -0.645 0.000 1.077 146 R HN 0.391 nan 8.270 nan 0.000 0.513 147 G N 0.137 108.798 108.800 -0.232 0.000 2.325 147 G HA2 0.470 4.429 3.960 -0.001 0.000 0.298 147 G HA3 0.470 4.429 3.960 -0.001 0.000 0.298 147 G C 0.056 174.990 174.900 0.058 0.000 1.134 147 G CA -0.304 44.788 45.100 -0.013 0.000 0.876 147 G HN 0.401 nan 8.290 nan 0.000 0.452 148 V N 0.103 120.020 119.914 0.005 0.000 4.306 148 V HA 0.824 4.943 4.120 -0.001 0.000 0.303 148 V C 1.861 177.946 176.094 -0.014 0.000 1.454 148 V CA 0.149 62.447 62.300 -0.003 0.000 0.910 148 V CB 0.604 32.423 31.823 -0.006 0.000 1.241 148 V HN 0.857 nan 8.190 nan 0.000 0.466 149 A N 0.093 122.911 122.820 -0.003 0.000 2.024 149 A HA 0.059 4.378 4.320 -0.001 0.000 0.220 149 A C 1.963 179.530 177.584 -0.029 0.000 1.164 149 A CA 2.242 54.278 52.037 -0.001 0.000 0.643 149 A CB -1.468 17.549 19.000 0.029 0.000 0.806 149 A HN 1.602 nan 8.150 nan 0.000 0.451 150 G N -1.631 107.150 108.800 -0.031 0.000 2.744 150 G HA2 0.028 3.987 3.960 -0.001 0.000 0.211 150 G HA3 0.028 3.987 3.960 -0.001 0.000 0.211 150 G C 1.308 176.132 174.900 -0.127 0.000 1.143 150 G CA 1.209 46.279 45.100 -0.050 0.000 0.788 150 G HN 0.414 nan 8.290 nan 0.000 0.534 151 T N 1.889 116.353 114.554 -0.150 0.000 2.685 151 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 151 T C 2.350 176.757 174.700 -0.490 0.000 1.034 151 T CA 1.516 63.464 62.100 -0.254 0.000 1.149 151 T CB -0.291 68.488 68.868 -0.149 0.000 0.860 151 T HN 0.645 nan 8.240 nan 0.000 0.449 152 I N -0.641 119.674 120.570 -0.425 0.000 2.756 152 I HA -0.019 4.150 4.170 -0.001 0.000 0.262 152 I C 1.986 177.972 176.117 -0.218 0.000 1.225 152 I CA 1.177 62.169 61.300 -0.513 0.000 1.472 152 I CB -0.654 37.085 38.000 -0.435 0.000 1.094 152 I HN 0.179 nan 8.210 nan 0.000 0.454 153 L N 0.688 121.832 121.223 -0.130 0.000 2.083 153 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 153 L C 2.644 179.372 176.870 -0.237 0.000 1.083 153 L CA 1.297 56.067 54.840 -0.116 0.000 0.752 153 L CB -0.552 41.458 42.059 -0.081 0.000 0.899 153 L HN 0.352 nan 8.230 nan 0.000 0.433 154 L N -1.096 119.971 121.223 -0.261 0.000 2.027 154 L HA -0.231 4.109 4.340 -0.001 0.000 0.206 154 L C 2.547 179.333 176.870 -0.140 0.000 1.074 154 L CA 1.376 56.081 54.840 -0.224 0.000 0.745 154 L CB -0.743 41.218 42.059 -0.163 0.000 0.898 154 L HN 0.299 nan 8.230 nan 0.000 0.433 155 H N -0.713 118.250 119.070 -0.180 0.000 2.319 155 H HA -0.237 4.318 4.556 -0.001 0.000 0.299 155 H C 2.237 177.407 175.328 -0.263 0.000 1.092 155 H CA 1.482 57.423 56.048 -0.179 0.000 1.302 155 H CB 0.110 29.780 29.762 -0.153 0.000 1.373 155 H HN 0.096 nan 8.280 nan 0.000 0.497 156 K N 1.217 121.465 120.400 -0.253 0.000 2.044 156 K HA -0.033 4.286 4.320 -0.001 0.000 0.204 156 K C 2.003 178.374 176.600 -0.382 0.000 1.049 156 K CA 0.944 56.931 56.287 -0.499 0.000 0.945 156 K CB -0.219 31.669 32.500 -1.019 0.000 0.724 156 K HN 0.199 nan 8.250 nan 0.000 0.440 157 I N 0.591 120.952 120.570 -0.348 0.000 2.179 157 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 157 I C 2.062 177.946 176.117 -0.387 0.000 1.088 157 I CA 1.149 62.238 61.300 -0.351 0.000 1.357 157 I CB -0.216 37.513 38.000 -0.451 0.000 1.051 157 I HN 0.108 nan 8.210 nan 0.000 0.409 158 L N 0.197 121.224 121.223 -0.326 0.000 2.056 158 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 158 L C 2.732 179.464 176.870 -0.230 0.000 1.078 158 L CA 1.473 56.141 54.840 -0.286 0.000 0.749 158 L CB -1.375 40.511 42.059 -0.290 0.000 0.901 158 L HN 0.329 nan 8.230 nan 0.000 0.433 159 G N 0.056 108.736 108.800 -0.200 0.000 2.476 159 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 159 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 159 G C 1.757 176.553 174.900 -0.173 0.000 1.164 159 G CA 1.022 46.021 45.100 -0.168 0.000 0.768 159 G HN 0.477 nan 8.290 nan 0.000 0.560 160 A N -0.023 122.675 122.820 -0.203 0.000 1.929 160 A HA 0.160 4.480 4.320 -0.001 0.000 0.216 160 A C 2.176 179.644 177.584 -0.193 0.000 1.176 160 A CA 1.492 53.438 52.037 -0.151 0.000 0.628 160 A CB -0.505 18.452 19.000 -0.072 0.000 0.816 160 A HN 0.347 nan 8.150 nan 0.000 0.444 161 F N 1.241 120.820 119.950 -0.620 0.000 2.095 161 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 161 F C 2.554 178.175 175.800 -0.298 0.000 1.104 161 F CA 0.894 58.531 58.000 -0.605 0.000 1.232 161 F CB -0.781 37.762 39.000 -0.763 0.000 0.987 161 F HN 0.263 nan 8.300 nan 0.000 0.475 162 A N 0.403 123.001 122.820 -0.370 0.000 1.859 162 A HA -0.327 3.992 4.320 -0.001 0.000 0.217 162 A C 2.205 179.641 177.584 -0.247 0.000 1.198 162 A CA 2.425 54.258 52.037 -0.339 0.000 0.629 162 A CB -1.055 17.827 19.000 -0.197 0.000 0.830 162 A HN 0.381 nan 8.150 nan 0.000 0.446 163 K N 0.401 120.708 120.400 -0.155 0.000 2.113 163 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 163 K C 1.768 178.314 176.600 -0.089 0.000 1.047 163 K CA 2.226 58.465 56.287 -0.080 0.000 0.928 163 K CB -0.415 32.057 32.500 -0.046 0.000 0.716 163 K HN 0.612 nan 8.250 nan 0.000 0.446 164 E N -1.312 118.815 120.200 -0.122 0.000 2.478 164 E HA -0.030 4.319 4.350 -0.001 0.000 0.198 164 E C 0.250 176.764 176.600 -0.145 0.000 1.046 164 E CA 0.676 57.029 56.400 -0.079 0.000 0.870 164 E CB -0.084 29.625 29.700 0.015 0.000 0.818 164 E HN 0.574 nan 8.360 nan 0.000 0.527 165 G N -0.080 108.575 108.800 -0.241 0.000 2.143 165 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.175 165 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.175 165 G C 0.344 175.014 174.900 -0.383 0.000 1.004 165 G CA -0.264 44.695 45.100 -0.234 0.000 0.671 165 G HN 0.477 nan 8.290 nan 0.000 0.512 166 G N 0.782 109.117 108.800 -0.776 0.000 2.380 166 G HA2 0.549 4.508 3.960 -0.001 0.000 0.242 166 G HA3 0.549 4.508 3.960 -0.001 0.000 0.242 166 G C 0.777 175.398 174.900 -0.465 0.000 1.298 166 G CA 1.077 45.520 45.100 -1.096 0.000 0.878 166 G HN 1.673 nan 8.290 nan 0.000 0.542 167 S N 2.037 117.600 115.700 -0.229 0.000 2.603 167 S HA 0.120 4.589 4.470 -0.001 0.000 0.268 167 S C 1.573 176.139 174.600 -0.057 0.000 1.317 167 S CA -0.387 57.755 58.200 -0.097 0.000 1.012 167 S CB 1.210 64.391 63.200 -0.031 0.000 0.926 167 S HN 0.665 nan 8.310 nan 0.000 0.539 168 I N 0.999 121.559 120.570 -0.017 0.000 2.208 168 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 168 I C 1.645 177.792 176.117 0.050 0.000 1.097 168 I CA 1.798 63.116 61.300 0.029 0.000 1.363 168 I CB -0.753 37.284 38.000 0.063 0.000 1.051 168 I HN 0.758 nan 8.210 nan 0.000 0.413 169 D N 0.711 121.136 120.400 0.041 0.000 2.106 169 D HA -0.237 4.402 4.640 -0.001 0.000 0.191 169 D C 2.168 178.499 176.300 0.052 0.000 0.997 169 D CA 1.816 55.843 54.000 0.045 0.000 0.834 169 D CB -0.191 40.630 40.800 0.036 0.000 0.956 169 D HN 0.544 nan 8.370 nan 0.000 0.448 170 E N -0.485 119.763 120.200 0.080 0.000 2.208 170 E HA -0.017 4.332 4.350 -0.001 0.000 0.193 170 E C 2.279 178.986 176.600 0.179 0.000 0.988 170 E CA 0.150 56.649 56.400 0.164 0.000 0.828 170 E CB 0.129 30.026 29.700 0.327 0.000 0.763 170 E HN 0.314 nan 8.360 nan 0.000 0.478 171 I N 1.067 121.692 120.570 0.092 0.000 2.252 171 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 171 I C 2.600 178.501 176.117 -0.361 0.000 1.102 171 I CA 1.051 62.283 61.300 -0.115 0.000 1.385 171 I CB -0.152 37.671 38.000 -0.295 0.000 1.064 171 I HN 0.125 nan 8.210 nan 0.000 0.414 172 E N 0.724 120.805 120.200 -0.198 0.000 2.058 172 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 172 E C 2.215 178.800 176.600 -0.026 0.000 0.997 172 E CA 1.287 57.687 56.400 -0.000 0.000 0.801 172 E CB 0.092 29.903 29.700 0.184 0.000 0.746 172 E HN 0.390 nan 8.360 nan 0.000 0.450 173 Q N 0.569 120.355 119.800 -0.022 0.000 2.096 173 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 173 Q C 2.361 178.333 176.000 -0.047 0.000 0.982 173 Q CA 0.988 56.780 55.803 -0.018 0.000 0.850 173 Q CB -0.480 28.256 28.738 -0.003 0.000 0.901 173 Q HN 0.431 nan 8.270 nan 0.000 0.422 174 L N -0.002 121.156 121.223 -0.109 0.000 2.056 174 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 174 L C 2.125 178.890 176.870 -0.175 0.000 1.078 174 L CA 1.267 56.013 54.840 -0.157 0.000 0.749 174 L CB -0.394 41.476 42.059 -0.315 0.000 0.901 174 L HN 0.160 nan 8.230 nan 0.000 0.433 175 A N 0.046 122.739 122.820 -0.210 0.000 1.902 175 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 175 A C 2.122 179.675 177.584 -0.052 0.000 1.181 175 A CA 1.469 53.411 52.037 -0.158 0.000 0.623 175 A CB -0.690 18.249 19.000 -0.102 0.000 0.818 175 A HN 0.486 nan 8.150 nan 0.000 0.443 176 L N -0.860 120.355 121.223 -0.013 0.000 2.141 176 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 176 L C 2.854 179.741 176.870 0.028 0.000 1.094 176 L CA 1.311 56.160 54.840 0.014 0.000 0.763 176 L CB -0.316 41.751 42.059 0.014 0.000 0.908 176 L HN 0.471 nan 8.230 nan 0.000 0.437 177 S N -0.078 115.647 115.700 0.040 0.000 2.371 177 S HA -0.131 4.339 4.470 -0.001 0.000 0.224 177 S C 1.817 176.523 174.600 0.177 0.000 1.029 177 S CA 1.046 59.324 58.200 0.130 0.000 0.978 177 S CB -0.079 63.244 63.200 0.206 0.000 0.833 177 S HN 0.284 nan 8.310 nan 0.000 0.466 178 L N 1.196 122.414 121.223 -0.007 0.000 2.049 178 L HA 0.176 4.515 4.340 -0.001 0.000 0.203 178 L C 2.453 179.240 176.870 -0.139 0.000 1.074 178 L CA 2.225 56.927 54.840 -0.231 0.000 0.749 178 L CB -1.519 40.158 42.059 -0.637 0.000 0.907 178 L HN 0.312 nan 8.230 nan 0.000 0.439 179 S N -0.042 115.576 115.700 -0.137 0.000 2.372 179 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 179 S C -0.551 173.901 174.600 -0.247 0.000 1.044 179 S CA 2.027 60.118 58.200 -0.182 0.000 1.050 179 S CB -1.142 62.001 63.200 -0.095 0.000 0.901 179 S HN 0.421 nan 8.310 nan 0.000 0.447 180 P HA 0.055 nan 4.420 nan 0.000 0.234 180 P C 0.723 177.943 177.300 -0.134 0.000 1.167 180 P CA 0.619 63.665 63.100 -0.090 0.000 0.763 180 P CB -0.038 31.692 31.700 0.049 0.000 0.835 181 E N -0.492 119.680 120.200 -0.048 0.000 2.442 181 E HA 0.087 4.436 4.350 -0.001 0.000 0.195 181 E C 0.795 177.387 176.600 -0.012 0.000 1.030 181 E CA 0.216 56.682 56.400 0.109 0.000 0.869 181 E CB 0.060 29.925 29.700 0.276 0.000 0.857 181 E HN 0.391 nan 8.360 nan 0.000 0.505 182 I N 1.274 121.666 120.570 -0.297 0.000 2.315 182 I HA 0.174 4.344 4.170 -0.001 0.000 0.291 182 I C -0.703 175.171 176.117 -0.405 0.000 1.006 182 I CA -0.517 60.657 61.300 -0.210 0.000 1.265 182 I CB 0.379 38.269 38.000 -0.183 0.000 1.387 182 I HN -0.185 nan 8.210 nan 0.000 0.475 183 Y N 3.401 123.750 120.300 0.081 0.000 2.406 183 Y HA 0.540 5.090 4.550 -0.001 0.000 0.340 183 Y C -0.009 175.947 175.900 0.092 0.000 0.975 183 Y CA -0.746 57.407 58.100 0.088 0.000 1.056 183 Y CB 2.451 40.981 38.460 0.117 0.000 1.210 183 Y HN 0.379 nan 8.280 nan 0.000 0.448 184 T N 4.303 118.986 114.554 0.216 0.000 2.952 184 T HA 0.626 4.975 4.350 -0.001 0.000 0.305 184 T C -1.856 172.939 174.700 0.159 0.000 1.064 184 T CA -0.550 61.646 62.100 0.160 0.000 1.008 184 T CB 1.645 70.570 68.868 0.094 0.000 1.078 184 T HN 0.414 nan 8.240 nan 0.000 0.459 185 L N 2.125 123.448 121.223 0.166 0.000 2.445 185 L HA 0.890 5.230 4.340 -0.001 0.000 0.262 185 L C -0.177 176.797 176.870 0.174 0.000 0.974 185 L CA 0.021 54.967 54.840 0.177 0.000 0.822 185 L CB 1.939 44.123 42.059 0.208 0.000 1.339 185 L HN 0.815 nan 8.230 nan 0.000 0.409 186 G N 1.838 110.731 108.800 0.154 0.000 2.735 186 G HA2 0.733 4.693 3.960 -0.001 0.000 0.301 186 G HA3 0.733 4.693 3.960 -0.001 0.000 0.301 186 G C -1.845 173.119 174.900 0.107 0.000 1.279 186 G CA -0.546 44.623 45.100 0.114 0.000 1.019 186 G HN 0.832 nan 8.290 nan 0.000 0.497 187 V N -1.025 118.902 119.914 0.023 0.000 2.969 187 V HA 0.804 4.924 4.120 -0.001 0.000 0.304 187 V C -0.761 175.259 176.094 -0.123 0.000 1.192 187 V CA -0.162 62.101 62.300 -0.062 0.000 0.962 187 V CB 1.727 33.512 31.823 -0.064 0.000 1.045 187 V HN 1.578 nan 8.190 nan 0.000 0.428 188 A N 5.893 128.618 122.820 -0.158 0.000 2.356 188 A HA 0.957 5.276 4.320 -0.001 0.000 0.323 188 A C -1.148 176.334 177.584 -0.171 0.000 1.119 188 A CA -0.682 51.275 52.037 -0.134 0.000 0.790 188 A CB 1.566 20.514 19.000 -0.087 0.000 1.273 188 A HN 0.922 nan 8.150 nan 0.000 0.452 208 V N 1.721 121.585 119.914 -0.083 0.000 2.398 208 V HA 0.436 4.556 4.120 -0.001 0.000 0.286 208 V C -0.272 175.612 176.094 -0.350 0.000 1.026 208 V CA -0.385 61.771 62.300 -0.240 0.000 0.868 208 V CB 1.635 33.269 31.823 -0.315 0.000 0.982 208 V HN 0.567 nan 8.190 nan 0.000 0.443 209 S N 5.628 121.111 115.700 -0.362 0.000 2.594 209 S HA 0.612 5.082 4.470 -0.001 0.000 0.322 209 S C -0.766 173.613 174.600 -0.367 0.000 1.085 209 S CA -0.500 57.521 58.200 -0.298 0.000 1.116 209 S CB 0.034 63.142 63.200 -0.153 0.000 0.979 209 S HN 0.404 nan 8.310 nan 0.000 0.465 210 F N 2.980 122.755 119.950 -0.292 0.000 2.412 210 F HA 0.464 4.991 4.527 -0.001 0.000 0.348 210 F C 1.734 177.178 175.800 -0.593 0.000 1.102 210 F CA 0.626 58.358 58.000 -0.447 0.000 1.196 210 F CB 0.999 39.598 39.000 -0.668 0.000 1.144 210 F HN 0.870 nan 8.300 nan 0.000 0.541 211 G N 3.511 112.302 108.800 -0.015 0.000 2.198 211 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 211 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 211 G C 0.028 174.968 174.900 0.066 0.000 1.025 211 G CA -0.359 44.816 45.100 0.125 0.000 0.769 211 G HN 0.614 nan 8.290 nan 0.000 0.507 212 I N 1.483 122.057 120.570 0.007 0.000 2.919 212 I HA 0.402 4.571 4.170 -0.001 0.000 0.303 212 I C 1.392 177.531 176.117 0.036 0.000 1.221 212 I CA 0.976 62.282 61.300 0.011 0.000 1.444 212 I CB 0.366 38.358 38.000 -0.013 0.000 1.331 212 I HN 0.384 nan 8.210 nan 0.000 0.572 213 G N 6.187 115.009 108.800 0.037 0.000 2.594 213 G HA2 0.147 4.107 3.960 -0.001 0.000 0.243 213 G HA3 0.147 4.107 3.960 -0.001 0.000 0.243 213 G C 0.720 175.623 174.900 0.007 0.000 1.229 213 G CA -0.374 44.741 45.100 0.025 0.000 0.843 213 G HN 0.831 nan 8.290 nan 0.000 0.578 214 I N -0.397 120.143 120.570 -0.050 0.000 2.756 214 I HA -0.044 4.126 4.170 -0.001 0.000 0.262 214 I C 1.698 177.729 176.117 -0.143 0.000 1.225 214 I CA 1.158 62.402 61.300 -0.094 0.000 1.472 214 I CB -0.180 37.729 38.000 -0.151 0.000 1.094 214 I HN 0.617 nan 8.210 nan 0.000 0.454 215 H N -0.729 118.298 119.070 -0.072 0.000 2.487 215 H HA 0.411 4.967 4.556 -0.001 0.000 0.290 215 H C 1.314 176.633 175.328 -0.015 0.000 1.081 215 H CA 0.234 56.160 56.048 -0.202 0.000 1.116 215 H CB 0.284 29.887 29.762 -0.265 0.000 1.560 215 H HN 0.306 nan 8.280 nan 0.000 0.548 216 G N 1.145 110.013 108.800 0.114 0.000 2.157 216 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.239 216 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.239 216 G C -0.110 174.833 174.900 0.071 0.000 0.982 216 G CA -0.367 44.789 45.100 0.095 0.000 0.650 216 G HN 0.367 nan 8.290 nan 0.000 0.527 217 E N 1.317 121.561 120.200 0.073 0.000 2.415 217 E HA 0.414 4.763 4.350 -0.001 0.000 0.262 217 E C -1.933 174.691 176.600 0.040 0.000 1.038 217 E CA -1.024 55.411 56.400 0.058 0.000 0.921 217 E CB 0.405 30.142 29.700 0.063 0.000 0.950 217 E HN 0.212 nan 8.360 nan 0.000 0.438 218 P HA -0.030 nan 4.420 nan 0.000 0.264 218 P C -0.007 177.312 177.300 0.031 0.000 1.179 218 P CA 0.360 63.472 63.100 0.021 0.000 0.763 218 P CB 0.538 32.247 31.700 0.016 0.000 0.806 219 G N 1.669 110.471 108.800 0.003 0.000 2.634 219 G HA2 0.109 4.068 3.960 -0.001 0.000 0.255 219 G HA3 0.109 4.068 3.960 -0.001 0.000 0.255 219 G C 0.328 175.258 174.900 0.050 0.000 1.205 219 G CA -0.345 44.740 45.100 -0.024 0.000 0.884 219 G HN 0.597 nan 8.290 nan 0.000 0.549 220 Y N -1.008 119.396 120.300 0.174 0.000 2.457 220 Y HA 0.291 4.841 4.550 -0.001 0.000 0.292 220 Y C 1.234 177.271 175.900 0.227 0.000 1.125 220 Y CA 0.222 58.457 58.100 0.224 0.000 1.254 220 Y CB 0.068 38.687 38.460 0.264 0.000 1.012 220 Y HN 0.392 nan 8.280 nan 0.000 0.555 221 R N 0.387 120.899 120.500 0.019 0.000 2.584 221 R HA 0.619 4.958 4.340 -0.001 0.000 0.276 221 R C -2.354 173.994 176.300 0.079 0.000 1.046 221 R CA -0.735 55.458 56.100 0.155 0.000 0.906 221 R CB 2.167 32.651 30.300 0.307 0.000 1.215 221 R HN -0.014 nan 8.270 nan 0.000 0.449 222 V N 4.366 124.328 119.914 0.080 0.000 2.459 222 V HA 0.462 4.582 4.120 -0.001 0.000 0.295 222 V C -0.413 175.719 176.094 0.063 0.000 1.029 222 V CA -0.368 61.945 62.300 0.021 0.000 0.874 222 V CB 1.550 33.378 31.823 0.008 0.000 0.985 222 V HN 0.922 nan 8.190 nan 0.000 0.438 223 E N 3.328 123.552 120.200 0.040 0.000 2.458 223 E HA 0.509 4.858 4.350 -0.001 0.000 0.278 223 E C -1.132 175.498 176.600 0.050 0.000 1.004 223 E CA -1.198 55.246 56.400 0.074 0.000 0.823 223 E CB 2.165 31.953 29.700 0.147 0.000 1.396 223 E HN 0.405 nan 8.360 nan 0.000 0.463 224 K N 0.997 121.435 120.400 0.062 0.000 2.298 224 K HA 0.127 4.446 4.320 -0.001 0.000 0.280 224 K C -0.861 175.796 176.600 0.095 0.000 1.032 224 K CA -0.557 55.773 56.287 0.072 0.000 0.958 224 K CB 0.412 32.945 32.500 0.055 0.000 0.978 224 K HN 0.492 nan 8.250 nan 0.000 0.472 225 F N 4.028 123.970 119.950 -0.014 0.000 2.571 225 F HA 0.002 4.529 4.527 -0.001 0.000 0.384 225 F C 0.157 175.969 175.800 0.019 0.000 1.058 225 F CA 0.663 58.658 58.000 -0.009 0.000 1.200 225 F CB 0.423 39.409 39.000 -0.024 0.000 1.077 225 F HN 0.637 nan 8.300 nan 0.000 0.558 226 E N 4.823 124.641 120.200 -0.638 0.000 3.105 226 E HA 0.332 4.682 4.350 -0.001 0.000 0.198 226 E C 0.247 176.479 176.600 -0.613 0.000 0.976 226 E CA 0.026 56.149 56.400 -0.461 0.000 1.219 226 E CB 0.335 29.924 29.700 -0.184 0.000 1.081 226 E HN 0.927 nan 8.360 nan 0.000 0.464 227 G N 0.573 108.580 108.800 -1.321 0.000 2.629 227 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.686 227 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.686 227 G C 0.283 174.971 174.900 -0.353 0.000 1.232 227 G CA -0.374 44.320 45.100 -0.677 0.000 0.803 227 G HN 0.050 nan 8.290 nan 0.000 0.638 228 S N -0.565 115.176 115.700 0.068 0.000 2.524 228 S HA 0.067 4.536 4.470 -0.001 0.000 0.216 228 S C 1.798 176.565 174.600 0.277 0.000 0.987 228 S CA 1.138 59.525 58.200 0.311 0.000 0.909 228 S CB 0.165 63.654 63.200 0.483 0.000 0.781 228 S HN 0.676 nan 8.310 nan 0.000 0.521 229 E N 1.907 122.188 120.200 0.135 0.000 2.058 229 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 229 E C 2.113 178.759 176.600 0.076 0.000 0.997 229 E CA 1.213 57.658 56.400 0.075 0.000 0.801 229 E CB -0.024 29.698 29.700 0.037 0.000 0.746 229 E HN 0.388 nan 8.360 nan 0.000 0.450 230 R N 0.673 121.212 120.500 0.066 0.000 2.152 230 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 230 R C 2.064 178.483 176.300 0.198 0.000 1.117 230 R CA 1.404 57.556 56.100 0.087 0.000 0.981 230 R CB -0.385 29.945 30.300 0.049 0.000 0.870 230 R HN 0.262 nan 8.270 nan 0.000 0.451 231 I N 0.685 121.442 120.570 0.311 0.000 2.202 231 I HA -0.146 4.023 4.170 -0.001 0.000 0.242 231 I C 2.502 178.916 176.117 0.496 0.000 1.091 231 I CA 1.136 62.753 61.300 0.529 0.000 1.368 231 I CB -0.570 37.740 38.000 0.516 0.000 1.058 231 I HN 0.378 nan 8.210 nan 0.000 0.410 232 A N 1.400 124.441 122.820 0.368 0.000 1.883 232 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 232 A C 2.296 179.909 177.584 0.050 0.000 1.186 232 A CA 1.604 53.673 52.037 0.052 0.000 0.624 232 A CB -0.911 17.902 19.000 -0.312 0.000 0.822 232 A HN 0.379 nan 8.150 nan 0.000 0.444 233 I N -0.585 120.011 120.570 0.045 0.000 2.208 233 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 233 I C 2.573 178.694 176.117 0.006 0.000 1.097 233 I CA 1.986 63.295 61.300 0.016 0.000 1.363 233 I CB -0.291 37.713 38.000 0.006 0.000 1.051 233 I HN 0.522 nan 8.210 nan 0.000 0.413 234 E N 1.457 121.652 120.200 -0.008 0.000 2.072 234 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 234 E C 2.156 178.724 176.600 -0.054 0.000 0.982 234 E CA 1.264 57.572 56.400 -0.154 0.000 0.803 234 E CB -0.257 29.101 29.700 -0.571 0.000 0.755 234 E HN 0.416 nan 8.360 nan 0.000 0.453 235 L N -0.175 121.104 121.223 0.093 0.000 2.056 235 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 235 L C 2.452 179.397 176.870 0.125 0.000 1.078 235 L CA 0.839 55.780 54.840 0.169 0.000 0.749 235 L CB -0.423 41.816 42.059 0.301 0.000 0.901 235 L HN 0.111 nan 8.230 nan 0.000 0.433 236 V N 0.145 120.125 119.914 0.109 0.000 2.358 236 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 236 V C 2.083 178.252 176.094 0.126 0.000 1.047 236 V CA 1.895 64.290 62.300 0.159 0.000 1.035 236 V CB -0.697 31.197 31.823 0.118 0.000 0.658 236 V HN 0.500 nan 8.190 nan 0.000 0.452 237 N N -0.172 118.545 118.700 0.028 0.000 2.069 237 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 237 N C 1.880 177.316 175.510 -0.123 0.000 1.031 237 N CA 1.111 54.123 53.050 -0.062 0.000 0.852 237 N CB -0.096 38.345 38.487 -0.076 0.000 1.018 237 N HN 0.335 nan 8.380 nan 0.000 0.423 238 K N 1.187 121.538 120.400 -0.082 0.000 2.057 238 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 238 K C 2.110 178.648 176.600 -0.104 0.000 1.049 238 K CA 0.688 56.915 56.287 -0.099 0.000 0.931 238 K CB -0.559 31.921 32.500 -0.034 0.000 0.714 238 K HN 0.261 nan 8.250 nan 0.000 0.440 239 L N 1.036 122.237 121.223 -0.036 0.000 2.017 239 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 239 L C 2.674 179.337 176.870 -0.345 0.000 1.073 239 L CA 1.387 56.199 54.840 -0.046 0.000 0.745 239 L CB -0.398 41.763 42.059 0.169 0.000 0.894 239 L HN 0.177 nan 8.230 nan 0.000 0.432 240 K N 0.155 120.189 120.400 -0.609 0.000 2.113 240 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 240 K C 2.029 178.190 176.600 -0.732 0.000 1.047 240 K CA 1.416 56.952 56.287 -1.253 0.000 0.928 240 K CB -0.109 31.756 32.500 -1.058 0.000 0.716 240 K HN 0.321 nan 8.250 nan 0.000 0.446 241 A N 0.815 123.370 122.820 -0.441 0.000 2.015 241 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 241 A C 1.656 179.070 177.584 -0.283 0.000 1.163 241 A CA 1.348 53.195 52.037 -0.316 0.000 0.646 241 A CB -0.172 18.689 19.000 -0.231 0.000 0.806 241 A HN 0.308 nan 8.150 nan 0.000 0.448 242 E N -0.567 119.441 120.200 -0.320 0.000 2.166 242 E HA 0.112 4.461 4.350 -0.001 0.000 0.192 242 E C 1.796 178.113 176.600 -0.472 0.000 0.967 242 E CA 0.615 56.831 56.400 -0.307 0.000 0.840 242 E CB -0.143 29.405 29.700 -0.252 0.000 0.795 242 E HN 0.702 nan 8.360 nan 0.000 0.470 243 I N 0.866 121.089 120.570 -0.578 0.000 2.867 243 I HA -0.053 4.117 4.170 -0.001 0.000 0.265 243 I C -0.006 175.952 176.117 -0.266 0.000 1.162 243 I CA 0.128 61.152 61.300 -0.460 0.000 1.471 243 I CB -0.002 37.844 38.000 -0.257 0.000 1.123 243 I HN -0.059 nan 8.210 nan 0.000 0.440 244 N N 1.095 119.525 118.700 -0.450 0.000 2.740 244 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 244 N C 0.287 175.692 175.510 -0.175 0.000 1.062 244 N CA 0.998 53.837 53.050 -0.352 0.000 0.704 244 N CB -1.336 37.039 38.487 -0.187 0.000 0.968 244 N HN 0.659 nan 8.380 nan 0.000 0.547 245 W N 0.882 122.155 121.300 -0.044 0.000 2.468 245 W HA -0.080 4.580 4.660 -0.001 0.000 0.262 245 W C 1.895 178.428 176.519 0.025 0.000 1.241 245 W CA 1.173 58.538 57.345 0.032 0.000 1.232 245 W CB -0.669 28.761 29.460 -0.050 0.000 1.124 245 W HN 0.255 nan 8.180 nan 0.000 0.597 246 Q N 1.804 121.706 119.800 0.171 0.000 2.436 246 Q HA -0.071 4.269 4.340 -0.001 0.000 0.209 246 Q C 1.223 177.272 176.000 0.082 0.000 0.965 246 Q CA 1.341 57.244 55.803 0.166 0.000 0.910 246 Q CB -0.586 28.193 28.738 0.068 0.000 0.980 246 Q HN 0.475 nan 8.270 nan 0.000 0.491 247 K N 0.502 120.931 120.400 0.048 0.000 2.379 247 K HA 0.178 4.498 4.320 -0.001 0.000 0.194 247 K C 0.078 176.708 176.600 0.050 0.000 1.031 247 K CA 0.154 56.458 56.287 0.028 0.000 1.037 247 K CB 0.660 33.156 32.500 -0.006 0.000 0.824 247 K HN 0.074 nan 8.250 nan 0.000 0.516 248 K N 0.291 120.746 120.400 0.092 0.000 2.206 248 K HA 0.314 4.633 4.320 -0.001 0.000 0.264 248 K C 0.438 177.086 176.600 0.079 0.000 0.967 248 K CA -0.348 55.990 56.287 0.085 0.000 0.844 248 K CB 1.758 34.332 32.500 0.124 0.000 1.099 248 K HN -0.110 nan 8.250 nan 0.000 0.441 249 A N 2.596 125.439 122.820 0.039 0.000 2.015 249 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 249 A C 0.942 178.534 177.584 0.014 0.000 1.163 249 A CA 1.052 53.104 52.037 0.024 0.000 0.646 249 A CB -0.326 18.675 19.000 0.003 0.000 0.806 249 A HN 0.703 nan 8.150 nan 0.000 0.448 250 N N 0.730 119.427 118.700 -0.005 0.000 2.401 250 N HA 0.092 4.831 4.740 -0.001 0.000 0.255 250 N C 0.185 175.682 175.510 -0.022 0.000 1.110 250 N CA 0.009 53.029 53.050 -0.050 0.000 0.949 250 N CB 0.628 39.047 38.487 -0.114 0.000 1.110 250 N HN 0.048 nan 8.380 nan 0.000 0.490 251 K N 1.779 122.183 120.400 0.006 0.000 2.387 251 K HA 0.176 4.495 4.320 -0.001 0.000 0.198 251 K C -0.424 176.227 176.600 0.085 0.000 1.022 251 K CA -0.128 56.226 56.287 0.111 0.000 1.128 251 K CB -0.080 32.462 32.500 0.070 0.000 0.853 251 K HN 0.477 nan 8.250 nan 0.000 0.523 252 N N 1.372 120.001 118.700 -0.118 0.000 2.458 252 N HA 0.136 4.875 4.740 -0.001 0.000 0.270 252 N C -0.601 174.686 175.510 -0.372 0.000 1.102 252 N CA 0.108 53.080 53.050 -0.132 0.000 0.967 252 N CB 0.435 38.849 38.487 -0.121 0.000 1.078 252 N HN -0.034 nan 8.380 nan 0.000 0.471 253 Y N 0.438 120.748 120.300 0.016 0.000 2.576 253 Y HA 0.543 5.092 4.550 -0.001 0.000 0.346 253 Y C 0.235 176.200 175.900 0.110 0.000 1.018 253 Y CA -0.909 57.226 58.100 0.057 0.000 1.050 253 Y CB 1.559 40.022 38.460 0.005 0.000 1.280 253 Y HN 0.256 nan 8.280 nan 0.000 0.474 254 I N 2.922 123.683 120.570 0.318 0.000 2.377 254 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 254 I C -1.218 175.069 176.117 0.283 0.000 0.987 254 I CA -0.761 60.731 61.300 0.321 0.000 1.185 254 I CB 1.548 39.729 38.000 0.302 0.000 1.341 254 I HN 0.280 nan 8.210 nan 0.000 0.455 255 L N 7.755 129.120 121.223 0.236 0.000 2.362 255 L HA 0.621 4.960 4.340 -0.001 0.000 0.275 255 L C -1.309 175.644 176.870 0.140 0.000 0.998 255 L CA -0.258 54.673 54.840 0.152 0.000 0.820 255 L CB 1.490 43.593 42.059 0.074 0.000 1.270 255 L HN 0.423 nan 8.230 nan 0.000 0.415 256 L N 5.775 127.069 121.223 0.118 0.000 2.322 256 L HA 0.620 4.960 4.340 -0.001 0.000 0.281 256 L C -0.838 176.068 176.870 0.059 0.000 1.014 256 L CA -1.036 53.847 54.840 0.072 0.000 0.815 256 L CB 1.867 43.969 42.059 0.072 0.000 1.247 256 L HN 0.292 nan 8.230 nan 0.000 0.421 257 V N 2.313 122.239 119.914 0.020 0.000 2.311 257 V HA 0.273 4.392 4.120 -0.001 0.000 0.275 257 V C -0.294 175.797 176.094 -0.004 0.000 1.022 257 V CA -0.497 61.826 62.300 0.039 0.000 0.830 257 V CB 1.242 33.078 31.823 0.021 0.000 1.012 257 V HN 0.741 nan 8.190 nan 0.000 0.452 258 N N 3.878 122.595 118.700 0.028 0.000 2.417 258 N HA 0.586 5.325 4.740 -0.001 0.000 0.274 258 N C 0.096 175.610 175.510 0.008 0.000 0.987 258 N CA -0.141 52.919 53.050 0.017 0.000 0.912 258 N CB 1.782 40.294 38.487 0.041 0.000 1.177 258 N HN 0.711 nan 8.380 nan 0.000 0.490 259 G N 2.352 111.150 108.800 -0.003 0.000 2.372 259 G HA2 0.324 4.283 3.960 -0.001 0.000 0.283 259 G HA3 0.324 4.283 3.960 -0.001 0.000 0.283 259 G C 0.639 175.554 174.900 0.025 0.000 1.177 259 G CA -0.490 44.606 45.100 -0.006 0.000 0.842 259 G HN 0.700 nan 8.290 nan 0.000 0.503 260 L N 1.919 123.154 121.223 0.021 0.000 2.592 260 L HA 0.288 4.627 4.340 -0.001 0.000 0.227 260 L C 1.888 178.801 176.870 0.070 0.000 1.127 260 L CA 0.889 55.761 54.840 0.055 0.000 0.884 260 L CB 0.156 42.242 42.059 0.045 0.000 1.065 260 L HN 0.885 nan 8.230 nan 0.000 0.457 261 G N -0.883 107.947 108.800 0.050 0.000 4.373 261 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.195 261 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.195 261 G C 0.807 175.730 174.900 0.037 0.000 1.377 261 G CA 0.346 45.480 45.100 0.057 0.000 0.858 261 G HN 0.201 nan 8.290 nan 0.000 0.307 262 S N 0.724 116.436 115.700 0.020 0.000 2.559 262 S HA 0.360 4.829 4.470 -0.001 0.000 0.226 262 S C 0.562 175.159 174.600 -0.006 0.000 1.000 262 S CA 0.935 59.142 58.200 0.011 0.000 0.948 262 S CB 0.473 63.677 63.200 0.006 0.000 0.870 262 S HN 0.387 nan 8.310 nan 0.000 0.497 263 T N 4.299 118.844 114.554 -0.016 0.000 2.901 263 T HA 0.360 4.709 4.350 -0.001 0.000 0.301 263 T C 0.579 175.274 174.700 -0.007 0.000 1.012 263 T CA 0.244 62.325 62.100 -0.031 0.000 1.135 263 T CB 0.952 69.785 68.868 -0.057 0.000 0.936 263 T HN 0.620 nan 8.240 nan 0.000 0.539 264 T N 1.578 116.132 114.554 0.001 0.000 2.849 264 T HA 0.263 4.612 4.350 -0.001 0.000 0.284 264 T C 1.426 176.156 174.700 0.050 0.000 1.004 264 T CA -1.028 61.088 62.100 0.027 0.000 1.021 264 T CB 0.525 69.410 68.868 0.029 0.000 1.013 264 T HN 0.137 nan 8.240 nan 0.000 0.527 265 L N 1.026 122.300 121.223 0.085 0.000 2.079 265 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 265 L C 2.585 179.587 176.870 0.221 0.000 1.081 265 L CA 1.543 56.482 54.840 0.165 0.000 0.752 265 L CB -1.390 40.801 42.059 0.219 0.000 0.896 265 L HN 0.800 nan 8.230 nan 0.000 0.433 266 M N -0.505 119.180 119.600 0.142 0.000 2.117 266 M HA -0.228 4.251 4.480 -0.001 0.000 0.262 266 M C 2.017 178.400 176.300 0.139 0.000 1.065 266 M CA 1.777 57.156 55.300 0.132 0.000 1.114 266 M CB -0.386 32.259 32.600 0.075 0.000 1.361 266 M HN 0.341 nan 8.290 nan 0.000 0.408 267 E N 0.052 120.310 120.200 0.097 0.000 2.106 267 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 267 E C 2.158 178.829 176.600 0.120 0.000 0.984 267 E CA 1.124 57.579 56.400 0.092 0.000 0.806 267 E CB -0.108 29.606 29.700 0.023 0.000 0.750 267 E HN 0.510 nan 8.360 nan 0.000 0.458 268 L N -0.246 121.017 121.223 0.067 0.000 2.027 268 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 268 L C 2.205 179.081 176.870 0.009 0.000 1.074 268 L CA 1.325 56.166 54.840 0.002 0.000 0.745 268 L CB -0.436 41.529 42.059 -0.157 0.000 0.898 268 L HN 0.206 nan 8.230 nan 0.000 0.433 269 Y N -0.434 119.930 120.300 0.107 0.000 2.314 269 Y HA -0.158 4.392 4.550 -0.001 0.000 0.293 269 Y C 2.901 178.883 175.900 0.137 0.000 1.129 269 Y CA 1.114 59.273 58.100 0.098 0.000 1.201 269 Y CB -0.151 38.340 38.460 0.051 0.000 0.999 269 Y HN 0.108 nan 8.280 nan 0.000 0.541 270 S N 0.083 115.953 115.700 0.283 0.000 2.353 270 S HA -0.219 4.250 4.470 -0.001 0.000 0.222 270 S C 1.769 176.559 174.600 0.317 0.000 1.035 270 S CA 1.428 59.782 58.200 0.257 0.000 1.025 270 S CB -0.721 62.603 63.200 0.207 0.000 0.902 270 S HN 0.412 nan 8.310 nan 0.000 0.440 271 F N 2.517 122.547 119.950 0.133 0.000 2.126 271 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 271 F C 2.711 178.565 175.800 0.089 0.000 1.096 271 F CA 1.546 59.609 58.000 0.105 0.000 1.255 271 F CB -0.596 38.445 39.000 0.069 0.000 0.997 271 F HN 0.160 nan 8.300 nan 0.000 0.479 272 Q N -0.672 119.221 119.800 0.155 0.000 2.112 272 Q HA -0.322 4.018 4.340 -0.001 0.000 0.206 272 Q C 2.258 178.270 176.000 0.020 0.000 0.987 272 Q CA 2.323 58.154 55.803 0.048 0.000 0.858 272 Q CB -0.930 27.860 28.738 0.087 0.000 0.905 272 Q HN 0.624 nan 8.270 nan 0.000 0.420 273 Y N 1.418 121.718 120.300 0.001 0.000 2.145 273 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 273 Y C 1.827 177.686 175.900 -0.068 0.000 1.145 273 Y CA 2.068 60.162 58.100 -0.011 0.000 1.148 273 Y CB -0.282 38.195 38.460 0.028 0.000 0.981 273 Y HN 0.134 nan 8.280 nan 0.000 0.507 274 D N -0.574 119.733 120.400 -0.156 0.000 2.144 274 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 274 D C 2.370 178.448 176.300 -0.371 0.000 0.978 274 D CA 1.476 55.300 54.000 -0.293 0.000 0.833 274 D CB -0.092 40.620 40.800 -0.145 0.000 0.961 274 D HN 0.336 nan 8.370 nan 0.000 0.470 275 V N 1.220 120.885 119.914 -0.415 0.000 2.358 275 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 275 V C 2.480 178.411 176.094 -0.271 0.000 1.047 275 V CA 1.088 63.168 62.300 -0.366 0.000 1.035 275 V CB -0.264 31.335 31.823 -0.374 0.000 0.658 275 V HN 0.224 nan 8.190 nan 0.000 0.452 276 M N -1.029 118.420 119.600 -0.250 0.000 2.229 276 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 276 M C 2.302 178.450 176.300 -0.254 0.000 1.063 276 M CA 1.348 56.521 55.300 -0.213 0.000 1.114 276 M CB -1.107 31.404 32.600 -0.149 0.000 1.387 276 M HN 0.251 nan 8.290 nan 0.000 0.420 277 R N 0.514 120.800 120.500 -0.357 0.000 2.091 277 R HA -0.068 4.271 4.340 -0.001 0.000 0.238 277 R C 2.155 178.326 176.300 -0.216 0.000 1.136 277 R CA 1.266 57.171 56.100 -0.324 0.000 0.959 277 R CB -0.830 29.222 30.300 -0.414 0.000 0.856 277 R HN 0.418 nan 8.270 nan 0.000 0.437 278 L N 0.233 121.330 121.223 -0.209 0.000 2.131 278 L HA -0.083 4.256 4.340 -0.001 0.000 0.206 278 L C 2.421 179.190 176.870 -0.168 0.000 1.087 278 L CA 0.740 55.488 54.840 -0.153 0.000 0.767 278 L CB -0.356 41.623 42.059 -0.134 0.000 0.917 278 L HN 0.117 nan 8.230 nan 0.000 0.441 279 L N 0.036 121.125 121.223 -0.224 0.000 2.141 279 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 279 L C 2.719 179.438 176.870 -0.252 0.000 1.094 279 L CA 1.274 55.928 54.840 -0.311 0.000 0.763 279 L CB -0.555 41.295 42.059 -0.347 0.000 0.908 279 L HN 0.418 nan 8.230 nan 0.000 0.437 280 E N 0.733 120.823 120.200 -0.182 0.000 2.107 280 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 280 E C 2.190 178.726 176.600 -0.107 0.000 0.982 280 E CA 0.952 57.271 56.400 -0.134 0.000 0.809 280 E CB -0.419 29.216 29.700 -0.109 0.000 0.756 280 E HN 0.472 nan 8.360 nan 0.000 0.459 281 L N 1.049 122.211 121.223 -0.102 0.000 2.265 281 L HA -0.096 4.243 4.340 -0.001 0.000 0.215 281 L C 2.179 179.019 176.870 -0.050 0.000 1.117 281 L CA 0.873 55.673 54.840 -0.067 0.000 0.782 281 L CB -0.241 41.783 42.059 -0.058 0.000 0.914 281 L HN 0.102 nan 8.230 nan 0.000 0.441 282 E N 0.198 120.349 120.200 -0.081 0.000 2.511 282 E HA -0.000 4.349 4.350 -0.001 0.000 0.196 282 E C 1.486 178.042 176.600 -0.074 0.000 1.066 282 E CA 0.777 57.147 56.400 -0.049 0.000 0.871 282 E CB 0.221 29.838 29.700 -0.138 0.000 0.863 282 E HN 0.492 nan 8.360 nan 0.000 0.520 283 G N 1.269 110.015 108.800 -0.090 0.000 2.132 283 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.228 283 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.228 283 G C 0.172 175.024 174.900 -0.080 0.000 1.000 283 G CA 0.153 45.218 45.100 -0.059 0.000 0.693 283 G HN 0.172 nan 8.290 nan 0.000 0.515 284 L N 0.399 121.528 121.223 -0.157 0.000 2.344 284 L HA 0.701 5.040 4.340 -0.001 0.000 0.272 284 L C 0.279 177.109 176.870 -0.067 0.000 1.035 284 L CA -0.799 53.959 54.840 -0.136 0.000 0.807 284 L CB 1.969 43.814 42.059 -0.356 0.000 1.237 284 L HN 0.103 nan 8.230 nan 0.000 0.442 285 S N 1.176 116.882 115.700 0.010 0.000 2.498 285 S HA 0.353 4.822 4.470 -0.001 0.000 0.324 285 S C -0.256 174.375 174.600 0.052 0.000 1.071 285 S CA -0.546 57.661 58.200 0.012 0.000 1.113 285 S CB 1.482 64.689 63.200 0.012 0.000 0.976 285 S HN 0.263 nan 8.310 nan 0.000 0.462 286 V N 5.294 125.224 119.914 0.027 0.000 2.405 286 V HA 0.193 4.312 4.120 -0.001 0.000 0.264 286 V C 1.063 177.203 176.094 0.076 0.000 1.048 286 V CA 0.012 62.350 62.300 0.064 0.000 0.966 286 V CB 0.744 32.577 31.823 0.017 0.000 1.015 286 V HN 0.780 nan 8.190 nan 0.000 0.477 287 K N 3.804 124.280 120.400 0.127 0.000 2.352 287 K HA 0.245 4.565 4.320 -0.001 0.000 0.194 287 K C -0.186 176.560 176.600 0.244 0.000 1.038 287 K CA 0.521 56.893 56.287 0.140 0.000 1.023 287 K CB 0.606 33.178 32.500 0.120 0.000 0.840 287 K HN 0.530 nan 8.250 nan 0.000 0.519 288 F N -0.015 119.993 119.950 0.096 0.000 2.596 288 F HA 0.286 4.812 4.527 -0.001 0.000 0.311 288 F C -1.560 174.303 175.800 0.106 0.000 1.116 288 F CA -1.139 56.935 58.000 0.124 0.000 0.957 288 F CB 1.345 40.449 39.000 0.173 0.000 1.250 288 F HN -0.181 nan 8.300 nan 0.000 0.444 289 C N 6.574 125.632 119.300 -0.404 0.000 2.547 289 C HA 0.783 5.242 4.460 -0.001 0.000 0.313 289 C C -1.430 173.332 174.990 -0.381 0.000 1.191 289 C CA -0.583 58.308 59.018 -0.212 0.000 1.474 289 C CB 1.189 28.859 27.740 -0.117 0.000 2.081 289 C HN 0.980 nan 8.230 nan 0.000 0.476 290 K N 4.235 124.539 120.400 -0.159 0.000 2.468 290 K HA 0.819 5.138 4.320 -0.001 0.000 0.252 290 K C -1.813 174.700 176.600 -0.145 0.000 0.932 290 K CA -0.464 55.704 56.287 -0.198 0.000 0.794 290 K CB 1.899 34.249 32.500 -0.250 0.000 1.241 290 K HN 0.578 nan 8.250 nan 0.000 0.428 291 V N 2.568 122.381 119.914 -0.167 0.000 2.638 291 V HA 0.875 4.994 4.120 -0.001 0.000 0.306 291 V C 0.171 176.141 176.094 -0.205 0.000 1.052 291 V CA -0.134 62.017 62.300 -0.250 0.000 0.885 291 V CB 1.290 32.775 31.823 -0.563 0.000 0.999 291 V HN 1.078 nan 8.190 nan 0.000 0.424 292 G N 3.414 112.122 108.800 -0.153 0.000 2.333 292 G HA2 0.124 4.084 3.960 -0.001 0.000 0.288 292 G HA3 0.124 4.084 3.960 -0.001 0.000 0.288 292 G C -1.575 173.313 174.900 -0.019 0.000 1.286 292 G CA -0.916 44.140 45.100 -0.073 0.000 0.865 292 G HN 0.464 nan 8.290 nan 0.000 0.506 293 N N 1.526 120.241 118.700 0.026 0.000 2.448 293 N HA 0.383 5.122 4.740 -0.001 0.000 0.250 293 N C 1.237 176.802 175.510 0.091 0.000 1.136 293 N CA -0.172 52.911 53.050 0.056 0.000 0.953 293 N CB 0.896 39.423 38.487 0.067 0.000 1.251 293 N HN 0.426 nan 8.380 nan 0.000 0.502 294 L N 0.295 121.581 121.223 0.105 0.000 2.388 294 L HA 0.372 4.711 4.340 -0.001 0.000 0.209 294 L C 0.723 177.738 176.870 0.242 0.000 1.061 294 L CA 0.527 55.480 54.840 0.188 0.000 0.834 294 L CB 0.203 42.329 42.059 0.113 0.000 1.029 294 L HN 0.349 nan 8.230 nan 0.000 0.473 295 M N 0.809 120.502 119.600 0.155 0.000 2.206 295 M HA 0.310 4.790 4.480 -0.001 0.000 0.272 295 M C -0.640 175.751 176.300 0.152 0.000 1.012 295 M CA -0.336 55.054 55.300 0.150 0.000 0.986 295 M CB 1.944 34.594 32.600 0.083 0.000 1.740 295 M HN 0.054 nan 8.290 nan 0.000 0.472 296 T N 0.198 114.876 114.554 0.206 0.000 2.889 296 T HA 0.652 5.001 4.350 -0.001 0.000 0.278 296 T C -0.229 174.672 174.700 0.334 0.000 0.995 296 T CA -0.797 61.426 62.100 0.204 0.000 0.966 296 T CB 1.639 70.601 68.868 0.156 0.000 1.237 296 T HN 0.581 nan 8.240 nan 0.000 0.591 297 S N -0.268 115.598 115.700 0.277 0.000 2.389 297 S HA 0.498 4.968 4.470 -0.001 0.000 0.201 297 S C 0.445 175.217 174.600 0.287 0.000 1.422 297 S CA -0.448 57.977 58.200 0.375 0.000 1.216 297 S CB -1.547 61.823 63.200 0.284 0.000 1.130 297 S HN 1.042 nan 8.310 nan 0.000 0.465 298 C N 2.412 121.836 119.300 0.208 0.000 0.168 298 C HA -0.257 4.202 4.460 -0.001 0.000 0.017 298 C C 1.162 176.199 174.990 0.078 0.000 0.171 298 C CA 1.485 60.550 59.018 0.079 0.000 0.499 298 C CB -1.383 26.381 27.740 0.040 0.000 3.212 298 C HN 0.941 nan 8.230 nan 0.000 1.118 299 D N 1.544 121.981 120.400 0.061 0.000 2.615 299 D HA 0.265 4.904 4.640 -0.001 0.000 0.236 299 D C 0.072 176.398 176.300 0.043 0.000 1.233 299 D CA -0.026 54.003 54.000 0.048 0.000 0.829 299 D CB -0.547 40.271 40.800 0.031 0.000 1.024 299 D HN 0.805 nan 8.370 nan 0.000 0.490 300 M N 0.722 120.360 119.600 0.064 0.000 2.245 300 M HA 0.119 4.599 4.480 -0.001 0.000 0.344 300 M C -0.659 175.648 176.300 0.012 0.000 1.170 300 M CA 0.157 55.484 55.300 0.045 0.000 1.135 300 M CB 0.670 33.314 32.600 0.073 0.000 1.574 300 M HN -0.214 nan 8.290 nan 0.000 0.452 301 S N 3.806 119.495 115.700 -0.018 0.000 2.400 301 S HA 0.714 5.184 4.470 -0.001 0.000 0.295 301 S C -0.011 174.546 174.600 -0.071 0.000 1.113 301 S CA -0.258 57.912 58.200 -0.049 0.000 1.064 301 S CB 0.485 63.642 63.200 -0.072 0.000 0.990 301 S HN 0.951 nan 8.310 nan 0.000 0.502 302 G N 2.159 110.914 108.800 -0.076 0.000 2.356 302 G HA2 0.539 4.498 3.960 -0.001 0.000 0.294 302 G HA3 0.539 4.498 3.960 -0.001 0.000 0.294 302 G C -1.848 172.990 174.900 -0.103 0.000 1.423 302 G CA -0.762 44.278 45.100 -0.100 0.000 0.806 302 G HN 0.554 nan 8.290 nan 0.000 0.527 303 I N 0.630 121.120 120.570 -0.133 0.000 2.769 303 I HA 0.566 4.735 4.170 -0.001 0.000 0.298 303 I C 0.049 176.149 176.117 -0.028 0.000 1.128 303 I CA -0.985 60.246 61.300 -0.115 0.000 1.031 303 I CB 2.597 40.420 38.000 -0.296 0.000 1.235 303 I HN 0.698 nan 8.210 nan 0.000 0.423 304 S N 5.741 121.462 115.700 0.036 0.000 2.568 304 S HA 0.811 5.281 4.470 -0.001 0.000 0.302 304 S C -0.938 173.743 174.600 0.136 0.000 1.082 304 S CA -0.827 57.428 58.200 0.093 0.000 1.009 304 S CB 1.838 65.086 63.200 0.082 0.000 1.069 304 S HN 0.487 nan 8.310 nan 0.000 0.500 305 L N 1.920 123.250 121.223 0.177 0.000 2.329 305 L HA 0.577 4.917 4.340 -0.001 0.000 0.279 305 L C -0.261 176.701 176.870 0.154 0.000 1.014 305 L CA -0.517 54.429 54.840 0.176 0.000 0.814 305 L CB 2.148 44.332 42.059 0.208 0.000 1.257 305 L HN 0.724 nan 8.230 nan 0.000 0.424 306 T N 3.985 118.622 114.554 0.139 0.000 2.807 306 T HA 0.652 5.001 4.350 -0.001 0.000 0.279 306 T C -0.388 174.418 174.700 0.177 0.000 0.993 306 T CA -0.420 61.772 62.100 0.153 0.000 0.970 306 T CB 1.509 70.448 68.868 0.119 0.000 0.950 306 T HN 0.274 nan 8.240 nan 0.000 0.441 307 L N 2.027 123.390 121.223 0.233 0.000 2.362 307 L HA 0.762 5.101 4.340 -0.001 0.000 0.271 307 L C -0.573 176.534 176.870 0.394 0.000 1.002 307 L CA -0.883 54.124 54.840 0.278 0.000 0.818 307 L CB 1.959 44.141 42.059 0.206 0.000 1.298 307 L HN 0.698 nan 8.230 nan 0.000 0.420 308 C N 1.809 121.371 119.300 0.437 0.000 2.516 308 C HA 0.437 4.896 4.460 -0.001 0.000 0.338 308 C C 0.305 175.526 174.990 0.386 0.000 1.132 308 C CA -0.645 58.618 59.018 0.408 0.000 1.310 308 C CB 1.425 29.319 27.740 0.258 0.000 1.898 308 C HN 0.856 nan 8.230 nan 0.000 0.452 309 S N 3.812 119.676 115.700 0.274 0.000 2.563 309 S HA 0.136 4.605 4.470 -0.001 0.000 0.294 309 S C 0.288 174.860 174.600 -0.048 0.000 1.279 309 S CA -0.091 57.984 58.200 -0.209 0.000 1.069 309 S CB 0.379 63.497 63.200 -0.136 0.000 0.828 309 S HN 0.838 nan 8.310 nan 0.000 0.497 310 V N 7.985 127.782 119.914 -0.196 0.000 2.157 310 V HA 0.070 4.189 4.120 -0.001 0.000 0.241 310 V C 1.620 177.476 176.094 -0.396 0.000 1.349 310 V CA 0.280 62.494 62.300 -0.144 0.000 1.319 310 V CB -0.507 31.255 31.823 -0.102 0.000 1.421 310 V HN 0.949 nan 8.190 nan 0.000 0.501 311 K N 1.921 121.928 120.400 -0.656 0.000 2.148 311 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 311 K C 0.589 176.686 176.600 -0.839 0.000 1.050 311 K CA 1.138 56.992 56.287 -0.723 0.000 0.942 311 K CB 0.314 32.354 32.500 -0.768 0.000 0.724 311 K HN 0.649 nan 8.250 nan 0.000 0.446 312 D N -0.787 118.845 120.400 -1.280 0.000 2.696 312 D HA 0.159 4.798 4.640 -0.001 0.000 0.251 312 D C -2.062 173.842 176.300 -0.660 0.000 1.188 312 D CA -2.475 50.976 54.000 -0.915 0.000 0.876 312 D CB 2.047 42.225 40.800 -1.036 0.000 1.334 312 D HN -0.173 nan 8.370 nan 0.000 0.540 313 P HA -0.201 nan 4.420 nan 0.000 0.217 313 P C 1.112 178.287 177.300 -0.208 0.000 1.148 313 P CA 0.935 63.897 63.100 -0.231 0.000 0.828 313 P CB 0.522 32.113 31.700 -0.181 0.000 0.783 314 K N -0.846 119.399 120.400 -0.260 0.000 2.211 314 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 314 K C 1.769 178.132 176.600 -0.395 0.000 1.047 314 K CA 1.113 57.182 56.287 -0.364 0.000 0.935 314 K CB -0.872 31.399 32.500 -0.382 0.000 0.728 314 K HN 0.079 nan 8.250 nan 0.000 0.452 315 W N 0.692 121.799 121.300 -0.321 0.000 2.342 315 W HA -0.118 4.542 4.660 -0.001 0.000 0.297 315 W C 1.588 177.994 176.519 -0.188 0.000 1.213 315 W CA 0.736 57.986 57.345 -0.159 0.000 1.251 315 W CB -0.947 28.475 29.460 -0.063 0.000 1.136 315 W HN 0.090 nan 8.180 nan 0.000 0.526 316 L N -0.277 120.962 121.223 0.026 0.000 2.083 316 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 316 L C 2.172 178.999 176.870 -0.071 0.000 1.083 316 L CA 1.392 56.224 54.840 -0.013 0.000 0.752 316 L CB -0.858 41.214 42.059 0.021 0.000 0.899 316 L HN -0.137 nan 8.230 nan 0.000 0.433 317 D N -0.364 119.932 120.400 -0.175 0.000 2.104 317 D HA -0.222 4.418 4.640 -0.001 0.000 0.194 317 D C 2.118 178.357 176.300 -0.103 0.000 0.994 317 D CA 1.604 55.482 54.000 -0.204 0.000 0.830 317 D CB -0.354 40.251 40.800 -0.324 0.000 0.959 317 D HN 0.383 nan 8.370 nan 0.000 0.452 318 Y N 0.567 120.844 120.300 -0.039 0.000 2.224 318 Y HA -0.109 4.440 4.550 -0.001 0.000 0.289 318 Y C 2.546 178.342 175.900 -0.174 0.000 1.146 318 Y CA 0.090 58.138 58.100 -0.087 0.000 1.182 318 Y CB -0.217 38.183 38.460 -0.099 0.000 0.983 318 Y HN -0.063 nan 8.280 nan 0.000 0.524 319 L N -0.100 121.071 121.223 -0.088 0.000 2.093 319 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 319 L C 1.721 178.558 176.870 -0.054 0.000 1.085 319 L CA 1.018 55.677 54.840 -0.301 0.000 0.755 319 L CB -0.383 41.208 42.059 -0.780 0.000 0.904 319 L HN 0.306 nan 8.230 nan 0.000 0.435 320 N N -0.783 117.968 118.700 0.084 0.000 2.412 320 N HA 0.031 4.770 4.740 -0.001 0.000 0.184 320 N C 0.271 175.940 175.510 0.266 0.000 1.101 320 N CA 0.152 53.375 53.050 0.287 0.000 0.881 320 N CB 0.594 39.210 38.487 0.215 0.000 0.969 320 N HN 0.002 nan 8.380 nan 0.000 0.459 321 V N 3.013 123.016 119.914 0.148 0.000 2.775 321 V HA 0.141 4.260 4.120 -0.001 0.000 0.299 321 V C -2.040 174.138 176.094 0.141 0.000 1.062 321 V CA -1.428 60.956 62.300 0.139 0.000 1.063 321 V CB 1.329 33.205 31.823 0.088 0.000 0.994 321 V HN 0.041 nan 8.190 nan 0.000 0.483 322 P HA 0.264 nan 4.420 nan 0.000 0.271 322 P C -0.631 176.706 177.300 0.063 0.000 1.216 322 P CA 0.048 63.182 63.100 0.058 0.000 0.776 322 P CB 0.601 32.168 31.700 -0.221 0.000 0.881 323 T N -1.498 113.127 114.554 0.119 0.000 2.907 323 T HA 0.619 4.969 4.350 -0.001 0.000 0.290 323 T C 0.847 175.619 174.700 0.121 0.000 1.066 323 T CA -0.658 61.489 62.100 0.078 0.000 1.012 323 T CB 1.542 70.430 68.868 0.034 0.000 1.184 323 T HN 0.288 nan 8.240 nan 0.000 0.522 324 G N -0.237 108.618 108.800 0.090 0.000 3.337 324 G HA2 0.520 4.479 3.960 -0.001 0.000 0.246 324 G HA3 0.520 4.479 3.960 -0.001 0.000 0.246 324 G C 0.464 175.411 174.900 0.078 0.000 1.131 324 G CA -0.059 45.100 45.100 0.098 0.000 0.773 324 G HN 1.130 nan 8.290 nan 0.000 0.544 325 A N 0.522 123.388 122.820 0.076 0.000 2.331 325 A HA 0.532 4.852 4.320 -0.001 0.000 0.283 325 A C 0.892 178.472 177.584 -0.007 0.000 1.142 325 A CA -0.666 51.369 52.037 -0.003 0.000 0.812 325 A CB 0.285 19.310 19.000 0.042 0.000 1.074 325 A HN 0.594 nan 8.150 nan 0.000 0.497 326 F N 1.574 121.421 119.950 -0.172 0.000 2.293 326 F HA 0.160 4.686 4.527 -0.001 0.000 0.300 326 F C 1.532 177.299 175.800 -0.055 0.000 1.086 326 F CA 1.043 58.919 58.000 -0.207 0.000 1.375 326 F CB -0.387 38.244 39.000 -0.616 0.000 1.045 326 F HN 0.399 nan 8.300 nan 0.000 0.516 327 A N -1.566 121.066 122.820 -0.313 0.000 2.307 327 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 327 A C 0.320 178.027 177.584 0.205 0.000 1.228 327 A CA -0.097 51.869 52.037 -0.118 0.000 0.857 327 A CB -0.777 17.879 19.000 -0.574 0.000 0.897 327 A HN 0.602 nan 8.150 nan 0.000 0.495 328 W N 0.384 121.756 121.300 0.120 0.000 1.851 328 W HA 0.430 5.089 4.660 -0.001 0.000 0.303 328 W C -0.982 175.672 176.519 0.224 0.000 0.969 328 W CA -0.588 56.897 57.345 0.233 0.000 1.537 328 W CB 0.337 29.979 29.460 0.304 0.000 1.682 328 W HN 0.115 nan 8.180 nan 0.000 0.367 329 L N 1.408 122.920 121.223 0.481 0.000 2.693 329 L HA 0.114 4.453 4.340 -0.001 0.000 0.235 329 L C 0.592 177.776 176.870 0.524 0.000 1.127 329 L CA 0.089 55.199 54.840 0.449 0.000 0.914 329 L CB 0.094 42.350 42.059 0.329 0.000 1.193 329 L HN -0.104 nan 8.230 nan 0.000 0.502 330 E N 0.473 120.975 120.200 0.502 0.000 2.373 330 E HA 0.405 4.755 4.350 -0.001 0.000 0.263 330 E C -0.437 176.486 176.600 0.539 0.000 1.073 330 E CA -0.194 56.490 56.400 0.472 0.000 0.894 330 E CB 0.368 30.279 29.700 0.351 0.000 1.008 330 E HN 0.267 nan 8.360 nan 0.000 0.420 331 H N -2.766 116.522 119.070 0.363 0.000 2.902 331 H HA 0.262 4.817 4.556 -0.001 0.000 0.297 331 H C 0.256 175.458 175.328 -0.211 0.000 1.406 331 H CA -0.756 55.380 56.048 0.148 0.000 1.134 331 H CB 0.220 30.024 29.762 0.070 0.000 1.833 331 H HN 0.601 nan 8.280 nan 0.000 0.527 332 H N -0.186 118.746 119.070 -0.231 0.000 2.546 332 H HA -0.021 4.534 4.556 -0.001 0.000 0.277 332 H C 0.243 175.165 175.328 -0.677 0.000 1.004 332 H CA 1.295 56.824 56.048 -0.864 0.000 1.231 332 H CB -0.220 29.295 29.762 -0.411 0.000 1.382 332 H HN 0.699 nan 8.280 nan 0.000 0.580 333 H N 0.836 119.552 119.070 -0.590 0.000 2.495 333 H HA -0.042 4.514 4.556 -0.001 0.000 0.287 333 H C 1.454 176.669 175.328 -0.189 0.000 1.033 333 H CA 0.953 56.776 56.048 -0.375 0.000 1.307 333 H CB -0.218 29.431 29.762 -0.187 0.000 1.401 333 H HN 0.712 nan 8.280 nan 0.000 0.555 334 H N -0.231 118.782 119.070 -0.094 0.000 2.457 334 H HA -0.059 4.497 4.556 -0.001 0.000 0.297 334 H C 0.747 176.169 175.328 0.156 0.000 1.092 334 H CA 0.254 56.299 56.048 -0.006 0.000 1.309 334 H CB 0.046 29.772 29.762 -0.059 0.000 1.382 334 H HN 0.507 nan 8.280 nan 0.000 0.535 335 H N 0.000 119.143 119.070 0.122 0.000 2.539 335 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 335 H CA 0.000 56.106 56.048 0.096 0.000 1.023 335 H CB 0.000 29.823 29.762 0.102 0.000 1.292 335 H HN 0.000 nan 8.280 nan 0.000 0.496