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 2b4l_1_A DATA FIRST_RESID 5 DATA SEQUENCE DENASAAEQV NKTIIGIDPG SGIMSLTDKA MKDYDLNDWT LISASSAAMT DATA SEQUENCE ATLKKSYDRK KPIIITGWTP HWMFSRYKLK YLDDPKQSYG SAEEIHTITR DATA SEQUENCE KGFSKEQPNA AKLLSQFKWT QDEMGEIMIK VEEGEKPAKV AAEYVNKHKD DATA SEQUENCE QIAEWTKGVQ KVKGDKINLA YVAWDSEIAS TNVIGKVLED LGYEVTLTQV DATA SEQUENCE EAGPMWTAIA TGSADASLSA WLPNTHKAYA AKYKGKYDDI GTSMTGVKMG DATA SEQUENCE LVVPQYMKNV NSIEDLKK 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.294 176.300 -0.011 0.000 2.045 5 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 5 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 6 E N 0.689 120.884 120.200 -0.009 0.000 2.160 6 E HA -0.143 4.229 4.350 0.038 0.000 0.195 6 E C 0.850 177.448 176.600 -0.004 0.000 0.991 6 E CA 0.691 57.087 56.400 -0.007 0.000 0.810 6 E CB 0.274 29.970 29.700 -0.007 0.000 0.742 6 E HN 0.273 nan 8.360 nan 0.000 0.466 7 N N 0.113 118.812 118.700 -0.003 0.000 2.380 7 N HA 0.162 4.925 4.740 0.038 0.000 0.255 7 N C -0.979 174.532 175.510 0.002 0.000 1.158 7 N CA -0.406 52.645 53.050 0.001 0.000 0.878 7 N CB 0.496 38.984 38.487 0.002 0.000 1.138 7 N HN -0.048 nan 8.380 nan 0.000 0.509 8 A N 0.978 123.798 122.820 -0.000 0.000 2.450 8 A HA 0.278 4.620 4.320 0.038 0.000 0.255 8 A C 0.788 178.378 177.584 0.009 0.000 1.096 8 A CA -0.347 51.689 52.037 -0.001 0.000 0.778 8 A CB 0.346 19.341 19.000 -0.008 0.000 1.031 8 A HN 0.459 nan 8.150 nan 0.000 0.494 9 S N 2.165 117.874 115.700 0.014 0.000 2.596 9 S HA 0.418 4.910 4.470 0.038 0.000 0.260 9 S C 1.437 176.061 174.600 0.039 0.000 1.336 9 S CA -0.098 58.121 58.200 0.032 0.000 0.993 9 S CB 0.751 63.978 63.200 0.044 0.000 0.923 9 S HN 1.628 nan 8.310 nan 0.000 0.567 10 A N 1.742 124.601 122.820 0.066 0.000 1.865 10 A HA 0.061 4.403 4.320 0.038 0.000 0.217 10 A C 2.501 180.153 177.584 0.113 0.000 1.191 10 A CA 2.267 54.358 52.037 0.091 0.000 0.623 10 A CB -1.879 17.189 19.000 0.113 0.000 0.826 10 A HN 1.442 nan 8.150 nan 0.000 0.444 11 A N -0.230 122.686 122.820 0.161 0.000 1.873 11 A HA -0.261 4.081 4.320 0.038 0.000 0.218 11 A C 1.916 179.415 177.584 -0.143 0.000 1.193 11 A CA 1.980 54.054 52.037 0.061 0.000 0.629 11 A CB -0.779 18.317 19.000 0.159 0.000 0.826 11 A HN 0.666 nan 8.150 nan 0.000 0.447 12 E N -0.564 119.595 120.200 -0.069 0.000 2.058 12 E HA -0.275 4.097 4.350 0.038 0.000 0.194 12 E C 2.309 178.863 176.600 -0.077 0.000 0.997 12 E CA 1.601 57.951 56.400 -0.082 0.000 0.801 12 E CB -0.272 29.404 29.700 -0.040 0.000 0.746 12 E HN 0.756 nan 8.360 nan 0.000 0.450 13 Q N 0.048 119.825 119.800 -0.038 0.000 2.135 13 Q HA -0.149 4.213 4.340 0.038 0.000 0.204 13 Q C 2.182 178.159 176.000 -0.037 0.000 0.981 13 Q CA 1.816 57.605 55.803 -0.024 0.000 0.856 13 Q CB -0.023 28.719 28.738 0.006 0.000 0.902 13 Q HN 0.337 nan 8.270 nan 0.000 0.425 14 V N -3.306 116.574 119.914 -0.057 0.000 3.542 14 V HA 0.254 4.397 4.120 0.038 0.000 0.296 14 V C -0.040 175.959 176.094 -0.158 0.000 1.364 14 V CA 0.203 62.463 62.300 -0.066 0.000 1.118 14 V CB -0.488 31.337 31.823 0.004 0.000 0.972 14 V HN 0.395 nan 8.190 nan 0.000 0.430 15 N N 2.071 120.647 118.700 -0.206 0.000 2.735 15 N HA -0.228 4.534 4.740 0.038 0.000 0.248 15 N C 0.239 175.487 175.510 -0.438 0.000 1.083 15 N CA 0.963 53.861 53.050 -0.253 0.000 0.703 15 N CB -1.215 37.179 38.487 -0.154 0.000 1.005 15 N HN 0.791 nan 8.380 nan 0.000 0.550 16 K N -2.105 117.803 120.400 -0.820 0.000 3.077 16 K HA -0.225 4.118 4.320 0.038 0.000 0.264 16 K C -0.920 175.184 176.600 -0.826 0.000 1.008 16 K CA 1.390 56.647 56.287 -1.717 0.000 0.740 16 K CB -1.837 29.815 32.500 -1.413 0.000 1.273 16 K HN 0.381 nan 8.250 nan 0.000 0.477 17 T N 0.758 115.107 114.554 -0.342 0.000 2.848 17 T HA 0.608 4.981 4.350 0.038 0.000 0.285 17 T C -0.002 174.826 174.700 0.214 0.000 0.995 17 T CA -0.651 61.465 62.100 0.027 0.000 0.970 17 T CB 1.482 70.332 68.868 -0.030 0.000 0.976 17 T HN 0.130 nan 8.240 nan 0.000 0.441 18 I N 3.612 124.337 120.570 0.260 0.000 2.404 18 I HA 0.406 4.599 4.170 0.038 0.000 0.293 18 I C -0.339 175.847 176.117 0.115 0.000 0.992 18 I CA -1.070 60.347 61.300 0.196 0.000 1.149 18 I CB 1.481 39.599 38.000 0.196 0.000 1.315 18 I HN 0.381 nan 8.210 nan 0.000 0.446 19 I N 5.390 126.005 120.570 0.075 0.000 2.337 19 I HA 0.339 4.531 4.170 0.038 0.000 0.291 19 I C 0.838 176.992 176.117 0.062 0.000 1.046 19 I CA 0.227 61.560 61.300 0.055 0.000 1.324 19 I CB 0.259 38.274 38.000 0.026 0.000 1.409 19 I HN 0.661 nan 8.210 nan 0.000 0.494 20 G N 6.336 115.184 108.800 0.081 0.000 2.795 20 G HA2 0.807 4.789 3.960 0.038 0.000 0.267 20 G HA3 0.807 4.789 3.960 0.038 0.000 0.267 20 G C -0.060 174.912 174.900 0.120 0.000 1.362 20 G CA -0.561 44.599 45.100 0.099 0.000 1.048 20 G HN 0.609 nan 8.290 nan 0.000 0.547 21 I N -2.998 117.656 120.570 0.141 0.000 4.235 21 I HA 0.495 4.688 4.170 0.038 0.000 0.228 21 I C -0.620 175.594 176.117 0.160 0.000 1.088 21 I CA -1.081 60.327 61.300 0.180 0.000 1.466 21 I CB 1.076 39.227 38.000 0.251 0.000 1.351 21 I HN 0.450 nan 8.210 nan 0.000 0.433 22 D N 1.971 122.490 120.400 0.199 0.000 2.455 22 D HA 0.041 4.704 4.640 0.038 0.000 0.241 22 D C -1.971 174.420 176.300 0.151 0.000 1.138 22 D CA -1.264 52.835 54.000 0.165 0.000 0.877 22 D CB 0.867 41.771 40.800 0.174 0.000 1.187 22 D HN 0.346 nan 8.370 nan 0.000 0.451 23 P HA -0.063 nan 4.420 nan 0.000 0.223 23 P C 1.314 178.686 177.300 0.120 0.000 1.151 23 P CA 0.815 63.975 63.100 0.100 0.000 0.787 23 P CB 0.009 31.754 31.700 0.075 0.000 0.788 24 G N 0.212 109.102 108.800 0.150 0.000 2.920 24 G HA2 -0.028 3.955 3.960 0.038 0.000 0.208 24 G HA3 -0.028 3.955 3.960 0.038 0.000 0.208 24 G C 0.641 175.731 174.900 0.316 0.000 1.159 24 G CA 0.114 45.342 45.100 0.213 0.000 0.784 24 G HN 0.435 nan 8.290 nan 0.000 0.535 25 S N -0.500 115.376 115.700 0.293 0.000 2.585 25 S HA 0.434 4.926 4.470 0.038 0.000 0.273 25 S C 1.644 176.354 174.600 0.183 0.000 1.339 25 S CA 0.144 58.534 58.200 0.317 0.000 1.028 25 S CB 1.707 65.013 63.200 0.177 0.000 0.906 25 S HN 0.155 nan 8.310 nan 0.000 0.528 26 G N 1.035 109.951 108.800 0.193 0.000 2.422 26 G HA2 -0.115 3.867 3.960 0.038 0.000 0.218 26 G HA3 -0.115 3.867 3.960 0.038 0.000 0.218 26 G C 1.128 176.026 174.900 -0.003 0.000 1.140 26 G CA 0.560 45.729 45.100 0.115 0.000 0.775 26 G HN 0.817 nan 8.290 nan 0.000 0.545 27 I N 0.213 120.722 120.570 -0.101 0.000 2.361 27 I HA -0.152 4.041 4.170 0.038 0.000 0.251 27 I C 2.539 178.700 176.117 0.073 0.000 1.133 27 I CA 0.957 62.244 61.300 -0.021 0.000 1.413 27 I CB 0.079 37.993 38.000 -0.142 0.000 1.073 27 I HN 0.090 nan 8.210 nan 0.000 0.424 28 M N -0.231 119.393 119.600 0.039 0.000 2.132 28 M HA -0.143 4.360 4.480 0.038 0.000 0.263 28 M C 2.488 178.806 176.300 0.031 0.000 1.065 28 M CA 1.394 56.729 55.300 0.058 0.000 1.122 28 M CB -1.227 31.413 32.600 0.066 0.000 1.365 28 M HN 0.175 nan 8.290 nan 0.000 0.411 29 S N 1.300 117.004 115.700 0.006 0.000 2.353 29 S HA -0.108 4.385 4.470 0.038 0.000 0.222 29 S C 2.064 176.623 174.600 -0.069 0.000 1.035 29 S CA 1.221 59.397 58.200 -0.039 0.000 1.025 29 S CB -0.538 62.618 63.200 -0.074 0.000 0.902 29 S HN 0.414 nan 8.310 nan 0.000 0.440 30 L N 0.982 122.163 121.223 -0.069 0.000 2.083 30 L HA -0.135 4.227 4.340 0.038 0.000 0.209 30 L C 2.628 179.302 176.870 -0.326 0.000 1.083 30 L CA 1.207 55.933 54.840 -0.190 0.000 0.752 30 L CB -1.112 40.879 42.059 -0.114 0.000 0.899 30 L HN 0.338 nan 8.230 nan 0.000 0.433 31 T N -1.304 113.201 114.554 -0.082 0.000 2.821 31 T HA -0.153 4.220 4.350 0.038 0.000 0.267 31 T C 1.455 176.126 174.700 -0.049 0.000 1.046 31 T CA 1.170 63.266 62.100 -0.007 0.000 1.139 31 T CB -0.205 68.758 68.868 0.158 0.000 0.871 31 T HN 0.299 nan 8.240 nan 0.000 0.454 32 D N 1.031 121.409 120.400 -0.037 0.000 2.123 32 D HA -0.093 4.570 4.640 0.038 0.000 0.196 32 D C 2.143 178.403 176.300 -0.065 0.000 0.992 32 D CA 1.018 54.998 54.000 -0.033 0.000 0.833 32 D CB -0.153 40.631 40.800 -0.027 0.000 0.954 32 D HN 0.320 nan 8.370 nan 0.000 0.455 33 K N 0.683 121.016 120.400 -0.112 0.000 2.001 33 K HA -0.077 4.265 4.320 0.038 0.000 0.208 33 K C 2.087 178.611 176.600 -0.127 0.000 1.048 33 K CA 1.068 57.278 56.287 -0.128 0.000 0.932 33 K CB -0.094 32.309 32.500 -0.163 0.000 0.715 33 K HN -0.012 nan 8.250 nan 0.000 0.437 34 A N 1.587 124.295 122.820 -0.186 0.000 1.903 34 A HA -0.240 4.103 4.320 0.038 0.000 0.219 34 A C 2.194 179.818 177.584 0.067 0.000 1.191 34 A CA 2.261 54.267 52.037 -0.052 0.000 0.638 34 A CB -0.591 18.307 19.000 -0.171 0.000 0.823 34 A HN 0.393 nan 8.150 nan 0.000 0.451 35 M N -1.127 118.456 119.600 -0.028 0.000 2.213 35 M HA -0.149 4.353 4.480 0.038 0.000 0.263 35 M C 2.077 178.368 176.300 -0.016 0.000 1.062 35 M CA 1.629 56.900 55.300 -0.047 0.000 1.105 35 M CB -0.264 32.312 32.600 -0.040 0.000 1.385 35 M HN 0.353 nan 8.290 nan 0.000 0.417 36 K N 0.086 120.472 120.400 -0.024 0.000 2.076 36 K HA -0.097 4.246 4.320 0.038 0.000 0.204 36 K C 1.478 178.043 176.600 -0.057 0.000 1.051 36 K CA 1.041 57.309 56.287 -0.032 0.000 0.949 36 K CB -0.104 32.370 32.500 -0.044 0.000 0.726 36 K HN 0.232 nan 8.250 nan 0.000 0.443 37 D N 0.117 120.462 120.400 -0.091 0.000 2.144 37 D HA -0.148 4.515 4.640 0.038 0.000 0.199 37 D C 0.946 177.064 176.300 -0.304 0.000 0.984 37 D CA 1.374 55.243 54.000 -0.219 0.000 0.834 37 D CB -0.019 40.592 40.800 -0.315 0.000 0.955 37 D HN 0.269 nan 8.370 nan 0.000 0.465 38 Y N 0.727 120.968 120.300 -0.098 0.000 2.571 38 Y HA 0.097 4.655 4.550 0.013 0.000 0.275 38 Y C -0.162 175.685 175.900 -0.088 0.000 1.179 38 Y CA -0.514 57.529 58.100 -0.096 0.000 1.242 38 Y CB 0.107 38.488 38.460 -0.132 0.000 1.126 38 Y HN -0.224 nan 8.280 nan 0.000 0.524 39 D N 0.565 120.983 120.400 0.029 0.000 2.697 39 D HA -0.218 4.444 4.640 0.038 0.000 0.235 39 D C -0.230 176.099 176.300 0.049 0.000 1.167 39 D CA 0.861 54.880 54.000 0.032 0.000 0.656 39 D CB -1.254 39.566 40.800 0.034 0.000 1.025 39 D HN 0.448 nan 8.370 nan 0.000 0.419 40 L N -0.318 120.903 121.223 -0.003 0.000 3.073 40 L HA 0.224 4.587 4.340 0.038 0.000 0.242 40 L C 1.359 178.315 176.870 0.143 0.000 1.317 40 L CA -0.244 54.560 54.840 -0.060 0.000 1.081 40 L CB -0.273 41.443 42.059 -0.573 0.000 1.456 40 L HN -0.019 nan 8.230 nan 0.000 0.525 41 N N 0.387 119.176 118.700 0.149 0.000 2.494 41 N HA -0.125 4.637 4.740 0.038 0.000 0.182 41 N C 0.975 176.587 175.510 0.171 0.000 1.076 41 N CA 0.600 53.729 53.050 0.132 0.000 0.908 41 N CB 0.213 38.745 38.487 0.075 0.000 0.967 41 N HN 0.445 nan 8.380 nan 0.000 0.449 42 D N -0.754 119.787 120.400 0.235 0.000 2.325 42 D HA -0.048 4.615 4.640 0.038 0.000 0.225 42 D C -0.331 176.066 176.300 0.162 0.000 1.096 42 D CA -0.192 53.906 54.000 0.163 0.000 0.844 42 D CB -0.320 40.541 40.800 0.101 0.000 0.925 42 D HN 0.128 nan 8.370 nan 0.000 0.513 43 W N 0.749 122.059 121.300 0.016 0.000 2.332 43 W HA 0.470 5.160 4.660 0.051 0.000 0.351 43 W C 0.291 176.820 176.519 0.016 0.000 1.195 43 W CA -0.528 56.827 57.345 0.016 0.000 1.334 43 W CB 1.162 30.634 29.460 0.020 0.000 1.206 43 W HN -0.362 nan 8.180 nan 0.000 0.637 44 T N 3.417 118.105 114.554 0.224 0.000 2.786 44 T HA 0.379 4.751 4.350 0.038 0.000 0.283 44 T C -1.222 173.583 174.700 0.175 0.000 0.992 44 T CA -0.589 61.594 62.100 0.140 0.000 0.954 44 T CB 0.709 69.609 68.868 0.053 0.000 0.934 44 T HN 0.175 nan 8.240 nan 0.000 0.440 45 L N 5.630 126.940 121.223 0.145 0.000 2.257 45 L HA 0.482 4.845 4.340 0.038 0.000 0.290 45 L C -0.661 176.265 176.870 0.093 0.000 1.044 45 L CA -0.600 54.315 54.840 0.126 0.000 0.810 45 L CB 0.128 42.251 42.059 0.108 0.000 1.193 45 L HN 0.503 nan 8.230 nan 0.000 0.425 46 I N 4.390 125.011 120.570 0.087 0.000 2.337 46 I HA 0.178 4.370 4.170 0.038 0.000 0.291 46 I C 0.608 176.769 176.117 0.073 0.000 1.046 46 I CA 0.068 61.410 61.300 0.069 0.000 1.324 46 I CB 0.538 38.574 38.000 0.059 0.000 1.409 46 I HN 0.625 nan 8.210 nan 0.000 0.494 47 S N 5.178 120.919 115.700 0.068 0.000 2.564 47 S HA 0.619 5.112 4.470 0.038 0.000 0.278 47 S C 0.617 175.261 174.600 0.073 0.000 1.333 47 S CA -0.060 58.184 58.200 0.073 0.000 1.048 47 S CB 1.584 64.823 63.200 0.066 0.000 0.900 47 S HN 0.864 nan 8.310 nan 0.000 0.505 48 A N 2.366 125.238 122.820 0.087 0.000 2.493 48 A HA 0.843 5.186 4.320 0.038 0.000 0.165 48 A C -0.601 177.047 177.584 0.107 0.000 1.265 48 A CA 0.051 52.140 52.037 0.088 0.000 2.312 48 A CB 0.029 19.080 19.000 0.086 0.000 2.748 48 A HN 1.276 nan 8.150 nan 0.000 1.115 49 S N -1.823 113.956 115.700 0.132 0.000 2.587 49 S HA 0.538 5.030 4.470 0.038 0.000 0.269 49 S C 0.455 175.187 174.600 0.220 0.000 1.154 49 S CA 0.425 58.724 58.200 0.164 0.000 0.824 49 S CB 0.983 64.259 63.200 0.127 0.000 1.118 49 S HN 0.893 nan 8.310 nan 0.000 0.462 50 S N 0.911 116.791 115.700 0.301 0.000 2.365 50 S HA -0.140 4.353 4.470 0.038 0.000 0.225 50 S C 2.195 176.978 174.600 0.304 0.000 1.039 50 S CA 1.837 60.276 58.200 0.398 0.000 1.033 50 S CB -0.987 62.526 63.200 0.521 0.000 0.887 50 S HN 1.041 nan 8.310 nan 0.000 0.447 51 A N 1.185 124.156 122.820 0.252 0.000 1.930 51 A HA 0.199 4.542 4.320 0.038 0.000 0.217 51 A C 2.326 180.013 177.584 0.172 0.000 1.175 51 A CA 1.612 53.782 52.037 0.221 0.000 0.627 51 A CB -0.961 18.145 19.000 0.176 0.000 0.815 51 A HN 0.523 nan 8.150 nan 0.000 0.443 52 A N -0.881 122.023 122.820 0.141 0.000 1.969 52 A HA -0.066 4.276 4.320 0.038 0.000 0.218 52 A C 2.183 179.823 177.584 0.094 0.000 1.169 52 A CA 1.786 53.886 52.037 0.106 0.000 0.635 52 A CB -0.474 18.580 19.000 0.090 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.445 53 M N 0.947 120.611 119.600 0.107 0.000 2.099 53 M HA -0.127 4.375 4.480 0.038 0.000 0.262 53 M C 2.201 178.513 176.300 0.020 0.000 1.067 53 M CA 2.625 57.963 55.300 0.063 0.000 1.124 53 M CB -1.169 31.482 32.600 0.085 0.000 1.353 53 M HN 0.583 nan 8.290 nan 0.000 0.410 54 T N -1.161 113.434 114.554 0.068 0.000 2.904 54 T HA 0.088 4.461 4.350 0.038 0.000 0.267 54 T C 1.928 176.699 174.700 0.118 0.000 1.059 54 T CA 1.189 63.331 62.100 0.070 0.000 1.137 54 T CB -0.746 68.256 68.868 0.223 0.000 0.879 54 T HN 0.396 nan 8.240 nan 0.000 0.467 55 A N 1.767 124.664 122.820 0.127 0.000 1.898 55 A HA -0.010 4.333 4.320 0.038 0.000 0.216 55 A C 2.624 180.245 177.584 0.061 0.000 1.181 55 A CA 2.008 54.110 52.037 0.108 0.000 0.620 55 A CB -1.462 17.597 19.000 0.099 0.000 0.819 55 A HN 0.524 nan 8.150 nan 0.000 0.442 56 T N 0.254 114.831 114.554 0.039 0.000 2.708 56 T HA -0.147 4.225 4.350 0.038 0.000 0.266 56 T C 1.846 176.531 174.700 -0.024 0.000 1.037 56 T CA 1.521 63.629 62.100 0.013 0.000 1.146 56 T CB -0.428 68.448 68.868 0.014 0.000 0.865 56 T HN 0.312 nan 8.240 nan 0.000 0.435 57 L N 1.752 122.929 121.223 -0.076 0.000 2.013 57 L HA -0.105 4.258 4.340 0.038 0.000 0.212 57 L C 2.349 179.089 176.870 -0.217 0.000 1.073 57 L CA 1.999 56.723 54.840 -0.194 0.000 0.753 57 L CB -0.675 41.184 42.059 -0.335 0.000 0.890 57 L HN 0.149 nan 8.230 nan 0.000 0.432 58 K N -0.584 119.744 120.400 -0.121 0.000 2.032 58 K HA -0.235 4.108 4.320 0.038 0.000 0.209 58 K C 2.172 178.810 176.600 0.063 0.000 1.048 58 K CA 1.869 58.158 56.287 0.004 0.000 0.927 58 K CB -0.124 32.481 32.500 0.174 0.000 0.712 58 K HN 0.350 nan 8.250 nan 0.000 0.441 59 K N 0.057 120.486 120.400 0.048 0.000 2.026 59 K HA -0.071 4.272 4.320 0.038 0.000 0.208 59 K C 2.320 178.947 176.600 0.045 0.000 1.048 59 K CA 1.685 58.002 56.287 0.050 0.000 0.929 59 K CB -0.085 32.437 32.500 0.036 0.000 0.713 59 K HN 0.090 nan 8.250 nan 0.000 0.439 60 S N 0.483 116.203 115.700 0.033 0.000 2.356 60 S HA -0.173 4.320 4.470 0.038 0.000 0.223 60 S C 1.777 176.429 174.600 0.086 0.000 1.032 60 S CA 1.125 59.351 58.200 0.042 0.000 1.005 60 S CB -0.420 62.800 63.200 0.033 0.000 0.867 60 S HN 0.310 nan 8.310 nan 0.000 0.449 61 Y N 2.588 122.871 120.300 -0.027 0.000 2.128 61 Y HA -0.222 4.349 4.550 0.035 0.000 0.284 61 Y C 1.936 177.861 175.900 0.043 0.000 1.154 61 Y CA 1.909 60.038 58.100 0.048 0.000 1.149 61 Y CB -0.303 38.032 38.460 -0.208 0.000 0.976 61 Y HN 0.199 nan 8.280 nan 0.000 0.505 62 D N -0.357 120.184 120.400 0.235 0.000 2.263 62 D HA -0.129 4.533 4.640 0.038 0.000 0.208 62 D C 1.771 178.072 176.300 0.001 0.000 0.971 62 D CA 1.229 55.318 54.000 0.148 0.000 0.867 62 D CB -0.230 40.657 40.800 0.146 0.000 0.929 62 D HN 0.385 nan 8.370 nan 0.000 0.492 63 R N 0.262 120.738 120.500 -0.040 0.000 2.334 63 R HA 0.107 4.469 4.340 0.038 0.000 0.216 63 R C 0.107 176.280 176.300 -0.211 0.000 0.905 63 R CA -0.165 55.879 56.100 -0.093 0.000 1.064 63 R CB 0.389 30.659 30.300 -0.051 0.000 1.046 63 R HN -0.112 nan 8.270 nan 0.000 0.508 64 K N 1.190 121.364 120.400 -0.378 0.000 3.077 64 K HA -0.233 4.109 4.320 0.038 0.000 0.264 64 K C -0.475 175.832 176.600 -0.489 0.000 1.008 64 K CA 0.850 56.625 56.287 -0.854 0.000 0.740 64 K CB -1.251 30.740 32.500 -0.848 0.000 1.273 64 K HN 0.291 nan 8.250 nan 0.000 0.477 65 K N 1.351 121.662 120.400 -0.148 0.000 2.143 65 K HA 0.274 4.617 4.320 0.038 0.000 0.272 65 K C -2.398 174.291 176.600 0.149 0.000 1.001 65 K CA -1.902 54.380 56.287 -0.008 0.000 0.915 65 K CB 0.989 33.485 32.500 -0.006 0.000 1.047 65 K HN -0.254 nan 8.250 nan 0.000 0.458 66 P HA 0.039 nan 4.420 nan 0.000 0.265 66 P C -0.870 176.460 177.300 0.051 0.000 1.193 66 P CA 0.220 63.383 63.100 0.105 0.000 0.765 66 P CB 0.397 32.132 31.700 0.058 0.000 0.823 67 I N 2.595 123.173 120.570 0.012 0.000 2.841 67 I HA 0.437 4.630 4.170 0.038 0.000 0.298 67 I C -1.561 174.534 176.117 -0.036 0.000 1.304 67 I CA -1.076 60.217 61.300 -0.011 0.000 1.019 67 I CB 1.678 39.661 38.000 -0.028 0.000 1.282 67 I HN 0.129 nan 8.210 nan 0.000 0.432 68 I N 7.713 128.284 120.570 0.002 0.000 2.465 68 I HA 0.509 4.702 4.170 0.038 0.000 0.291 68 I C -0.486 175.621 176.117 -0.017 0.000 1.014 68 I CA -0.704 60.590 61.300 -0.009 0.000 1.093 68 I CB 1.834 39.876 38.000 0.071 0.000 1.267 68 I HN 0.436 nan 8.210 nan 0.000 0.431 69 I N 1.563 122.088 120.570 -0.075 0.000 2.957 69 I HA 0.593 4.786 4.170 0.038 0.000 0.310 69 I C 0.081 176.169 176.117 -0.049 0.000 1.063 69 I CA -0.646 60.612 61.300 -0.071 0.000 1.033 69 I CB 2.409 40.318 38.000 -0.152 0.000 1.230 69 I HN 0.552 nan 8.210 nan 0.000 0.447 70 T N 1.125 115.684 114.554 0.010 0.000 2.782 70 T HA 0.608 4.980 4.350 0.038 0.000 0.298 70 T C 0.219 174.971 174.700 0.086 0.000 0.944 70 T CA -0.444 61.690 62.100 0.056 0.000 1.001 70 T CB -0.064 68.870 68.868 0.110 0.000 0.932 70 T HN 0.965 nan 8.240 nan 0.000 0.524 71 G N 2.852 111.669 108.800 0.029 0.000 2.454 71 G HA2 0.721 4.704 3.960 0.038 0.000 0.329 71 G HA3 0.721 4.704 3.960 0.038 0.000 0.329 71 G C -1.215 173.873 174.900 0.313 0.000 1.177 71 G CA -1.499 43.606 45.100 0.009 0.000 0.951 71 G HN 0.937 nan 8.290 nan 0.000 0.485 72 W N -1.025 120.333 121.300 0.097 0.000 3.062 72 W HA 0.717 5.396 4.660 0.033 0.000 0.336 72 W C -1.117 175.556 176.519 0.257 0.000 1.224 72 W CA -1.292 56.155 57.345 0.169 0.000 1.159 72 W CB 1.316 30.712 29.460 -0.107 0.000 1.454 72 W HN 0.501 nan 8.180 nan 0.000 0.569 73 T N 3.596 118.399 114.554 0.414 0.000 3.141 73 T HA 0.388 4.760 4.350 0.038 0.000 0.377 73 T C -2.921 171.941 174.700 0.269 0.000 1.258 73 T CA -1.026 61.142 62.100 0.114 0.000 1.263 73 T CB 0.905 69.677 68.868 -0.160 0.000 1.066 73 T HN 0.157 nan 8.240 nan 0.000 0.546 74 P HA 0.564 nan 4.420 nan 0.000 0.307 74 P C -1.277 176.119 177.300 0.161 0.000 1.417 74 P CA -0.543 62.655 63.100 0.164 0.000 0.973 74 P CB 1.243 33.016 31.700 0.121 0.000 1.048 75 H N 3.105 122.126 119.070 -0.082 0.000 3.123 75 H HA 0.091 4.671 4.556 0.039 0.000 0.346 75 H C 0.424 175.657 175.328 -0.160 0.000 1.138 75 H CA -0.617 55.271 56.048 -0.266 0.000 1.273 75 H CB 1.206 30.513 29.762 -0.759 0.000 1.926 75 H HN 0.549 nan 8.280 nan 0.000 0.524 76 W N 5.602 127.019 121.300 0.194 0.000 2.421 76 W HA -0.153 4.533 4.660 0.043 0.000 0.270 76 W C 1.498 178.095 176.519 0.130 0.000 1.233 76 W CA 1.240 58.662 57.345 0.130 0.000 1.226 76 W CB -0.785 28.694 29.460 0.031 0.000 1.121 76 W HN 0.596 nan 8.180 nan 0.000 0.579 77 M N -0.424 118.881 119.600 -0.492 0.000 2.202 77 M HA -0.112 4.391 4.480 0.038 0.000 0.262 77 M C 1.739 177.833 176.300 -0.343 0.000 1.063 77 M CA 1.868 56.781 55.300 -0.645 0.000 1.097 77 M CB -1.558 30.344 32.600 -1.164 0.000 1.382 77 M HN -0.183 nan 8.290 nan 0.000 0.413 78 F N 1.310 121.110 119.950 -0.251 0.000 2.365 78 F HA -0.056 4.489 4.527 0.030 0.000 0.300 78 F C 2.435 178.188 175.800 -0.078 0.000 1.090 78 F CA 1.259 59.164 58.000 -0.159 0.000 1.408 78 F CB -0.287 38.622 39.000 -0.152 0.000 1.060 78 F HN 0.253 nan 8.300 nan 0.000 0.534 79 S N -0.621 115.145 115.700 0.110 0.000 2.404 79 S HA -0.083 4.409 4.470 0.038 0.000 0.223 79 S C 1.976 176.558 174.600 -0.031 0.000 1.040 79 S CA 0.536 58.776 58.200 0.068 0.000 0.957 79 S CB -0.093 63.171 63.200 0.107 0.000 0.826 79 S HN 0.184 nan 8.310 nan 0.000 0.491 80 R N 0.344 120.782 120.500 -0.104 0.000 2.075 80 R HA 0.038 4.400 4.340 0.038 0.000 0.232 80 R C -0.491 175.438 176.300 -0.619 0.000 1.126 80 R CA 1.238 57.100 56.100 -0.397 0.000 0.963 80 R CB -0.178 29.785 30.300 -0.561 0.000 0.858 80 R HN 0.322 nan 8.270 nan 0.000 0.435 81 Y N -0.532 119.613 120.300 -0.259 0.000 2.562 81 Y HA 0.429 5.002 4.550 0.037 0.000 0.343 81 Y C -0.364 175.397 175.900 -0.232 0.000 1.025 81 Y CA -1.321 56.494 58.100 -0.475 0.000 1.082 81 Y CB 1.472 39.427 38.460 -0.842 0.000 1.264 81 Y HN -0.260 nan 8.280 nan 0.000 0.478 82 K N 3.130 123.613 120.400 0.139 0.000 2.219 82 K HA 0.451 4.794 4.320 0.038 0.000 0.280 82 K C -1.201 175.422 176.600 0.038 0.000 1.104 82 K CA 0.033 56.396 56.287 0.127 0.000 0.925 82 K CB -0.054 32.565 32.500 0.199 0.000 1.261 82 K HN 0.449 nan 8.250 nan 0.000 0.445 83 L N 2.725 123.877 121.223 -0.118 0.000 2.303 83 L HA 0.575 4.938 4.340 0.038 0.000 0.266 83 L C -0.314 176.490 176.870 -0.110 0.000 1.011 83 L CA -1.152 53.521 54.840 -0.279 0.000 0.818 83 L CB 1.679 43.272 42.059 -0.776 0.000 1.326 83 L HN 0.460 nan 8.230 nan 0.000 0.435 84 K N -0.117 120.201 120.400 -0.135 0.000 2.508 84 K HA 0.509 4.852 4.320 0.038 0.000 0.260 84 K C -1.737 174.809 176.600 -0.090 0.000 0.949 84 K CA -0.955 55.322 56.287 -0.018 0.000 0.834 84 K CB 1.575 34.075 32.500 -0.001 0.000 1.365 84 K HN 0.196 nan 8.250 nan 0.000 0.437 85 Y N 1.280 121.620 120.300 0.068 0.000 2.359 85 Y HA 0.140 4.705 4.550 0.026 0.000 0.330 85 Y C 0.252 176.128 175.900 -0.039 0.000 1.143 85 Y CA -0.610 57.489 58.100 -0.002 0.000 1.318 85 Y CB 0.604 39.049 38.460 -0.024 0.000 1.234 85 Y HN 0.370 nan 8.280 nan 0.000 0.522 86 L N 4.759 126.034 121.223 0.087 0.000 2.462 86 L HA 0.032 4.394 4.340 0.038 0.000 0.272 86 L C 0.052 176.938 176.870 0.027 0.000 1.166 86 L CA -0.264 54.584 54.840 0.013 0.000 0.880 86 L CB -0.388 41.636 42.059 -0.059 0.000 1.142 86 L HN 0.568 nan 8.230 nan 0.000 0.473 87 D N 2.228 122.638 120.400 0.017 0.000 2.506 87 D HA -0.030 4.633 4.640 0.038 0.000 0.234 87 D C 0.084 176.397 176.300 0.021 0.000 1.143 87 D CA 0.511 54.525 54.000 0.024 0.000 0.871 87 D CB 0.583 41.399 40.800 0.027 0.000 1.190 87 D HN 0.379 nan 8.370 nan 0.000 0.459 88 D N 1.523 121.966 120.400 0.071 0.000 2.502 88 D HA 0.180 4.843 4.640 0.038 0.000 0.301 88 D C -1.810 174.603 176.300 0.190 0.000 1.202 88 D CA -1.655 52.444 54.000 0.165 0.000 0.878 88 D CB 0.903 41.821 40.800 0.198 0.000 1.062 88 D HN -0.009 nan 8.370 nan 0.000 0.499 89 P HA -0.135 nan 4.420 nan 0.000 0.220 89 P C 0.850 178.201 177.300 0.084 0.000 1.148 89 P CA 0.767 63.939 63.100 0.121 0.000 0.803 89 P CB 0.404 32.173 31.700 0.115 0.000 0.782 90 K N -0.430 120.035 120.400 0.108 0.000 2.486 90 K HA 0.008 4.350 4.320 0.038 0.000 0.194 90 K C 0.601 177.198 176.600 -0.004 0.000 1.033 90 K CA 0.056 56.311 56.287 -0.052 0.000 1.004 90 K CB -0.282 32.003 32.500 -0.359 0.000 0.798 90 K HN 0.114 nan 8.250 nan 0.000 0.495 91 Q N -0.067 119.779 119.800 0.077 0.000 2.435 91 Q HA -0.243 4.120 4.340 0.038 0.000 0.312 91 Q C 0.412 176.430 176.000 0.030 0.000 1.333 91 Q CA 0.246 56.088 55.803 0.065 0.000 0.883 91 Q CB -1.794 26.959 28.738 0.025 0.000 1.170 91 Q HN 0.218 nan 8.270 nan 0.000 0.443 92 S N -0.932 114.791 115.700 0.039 0.000 2.383 92 S HA -0.158 4.335 4.470 0.038 0.000 0.229 92 S C 0.962 175.427 174.600 -0.226 0.000 1.030 92 S CA 1.469 59.602 58.200 -0.112 0.000 1.002 92 S CB -0.087 63.039 63.200 -0.123 0.000 0.829 92 S HN 0.538 nan 8.310 nan 0.000 0.467 93 Y N 1.584 121.898 120.300 0.024 0.000 2.490 93 Y HA 0.343 4.907 4.550 0.024 0.000 0.281 93 Y C 1.702 177.594 175.900 -0.014 0.000 1.174 93 Y CA 0.064 58.164 58.100 0.000 0.000 1.295 93 Y CB -0.479 37.979 38.460 -0.004 0.000 1.062 93 Y HN 0.367 nan 8.280 nan 0.000 0.522 94 G N 0.582 109.432 108.800 0.084 0.000 2.642 94 G HA2 -0.067 3.916 3.960 0.038 0.000 0.231 94 G HA3 -0.067 3.916 3.960 0.038 0.000 0.231 94 G C -0.328 174.591 174.900 0.033 0.000 1.338 94 G CA -0.312 44.812 45.100 0.039 0.000 0.883 94 G HN 0.737 nan 8.290 nan 0.000 0.570 95 S N -2.072 113.634 115.700 0.011 0.000 2.625 95 S HA 0.835 5.328 4.470 0.038 0.000 0.271 95 S C 0.531 175.123 174.600 -0.013 0.000 1.161 95 S CA 0.740 58.936 58.200 -0.007 0.000 0.820 95 S CB 1.289 64.484 63.200 -0.009 0.000 1.137 95 S HN 3.012 nan 8.310 nan 0.000 0.470 96 A N -0.535 122.270 122.820 -0.025 0.000 2.739 96 A HA -0.093 4.249 4.320 0.038 0.000 0.296 96 A C 0.031 177.596 177.584 -0.032 0.000 1.488 96 A CA 1.301 53.323 52.037 -0.026 0.000 0.746 96 A CB -2.413 16.579 19.000 -0.012 0.000 1.047 96 A HN 1.189 nan 8.150 nan 0.000 0.477 97 E N 0.400 120.570 120.200 -0.050 0.000 2.319 97 E HA 0.652 5.024 4.350 0.038 0.000 0.268 97 E C 0.321 176.833 176.600 -0.147 0.000 1.050 97 E CA 0.120 56.473 56.400 -0.078 0.000 0.878 97 E CB 0.507 30.188 29.700 -0.031 0.000 1.066 97 E HN 0.601 nan 8.360 nan 0.000 0.406 98 E N 2.045 122.118 120.200 -0.210 0.000 2.446 98 E HA 0.443 4.816 4.350 0.038 0.000 0.276 98 E C -0.716 175.650 176.600 -0.390 0.000 0.969 98 E CA -0.829 55.444 56.400 -0.212 0.000 0.800 98 E CB 1.577 31.317 29.700 0.068 0.000 1.341 98 E HN 0.395 nan 8.360 nan 0.000 0.460 99 I N 1.607 121.983 120.570 -0.324 0.000 2.354 99 I HA 0.315 4.507 4.170 0.038 0.000 0.292 99 I C -0.176 176.009 176.117 0.113 0.000 0.989 99 I CA -0.411 60.702 61.300 -0.313 0.000 1.188 99 I CB 0.804 38.583 38.000 -0.367 0.000 1.342 99 I HN 0.313 nan 8.210 nan 0.000 0.457 100 H N 3.437 122.470 119.070 -0.060 0.000 2.616 100 H HA 0.414 4.993 4.556 0.038 0.000 0.353 100 H C -0.675 174.667 175.328 0.025 0.000 1.170 100 H CA -0.886 55.166 56.048 0.006 0.000 1.212 100 H CB 2.384 32.194 29.762 0.081 0.000 1.653 100 H HN 0.397 nan 8.280 nan 0.000 0.537 101 T N 3.794 118.409 114.554 0.101 0.000 2.756 101 T HA 0.326 4.699 4.350 0.038 0.000 0.290 101 T C 0.191 174.912 174.700 0.034 0.000 0.985 101 T CA -0.615 61.508 62.100 0.038 0.000 0.955 101 T CB -0.156 68.718 68.868 0.010 0.000 0.930 101 T HN 0.375 nan 8.240 nan 0.000 0.451 102 I N 1.174 121.734 120.570 -0.017 0.000 2.603 102 I HA 0.883 5.076 4.170 0.038 0.000 0.300 102 I C 0.071 176.132 176.117 -0.094 0.000 1.017 102 I CA -0.862 60.446 61.300 0.012 0.000 1.098 102 I CB 2.353 40.325 38.000 -0.047 0.000 1.279 102 I HN 0.547 nan 8.210 nan 0.000 0.437 103 T N 1.145 115.680 114.554 -0.033 0.000 2.916 103 T HA 0.536 4.909 4.350 0.038 0.000 0.292 103 T C -0.082 174.602 174.700 -0.026 0.000 1.064 103 T CA -1.103 60.909 62.100 -0.146 0.000 1.011 103 T CB 1.578 70.353 68.868 -0.155 0.000 1.152 103 T HN 0.972 nan 8.240 nan 0.000 0.510 104 R N 0.862 121.318 120.500 -0.072 0.000 2.734 104 R HA 0.313 4.676 4.340 0.038 0.000 0.266 104 R C -0.197 176.164 176.300 0.102 0.000 1.044 104 R CA -0.745 55.370 56.100 0.025 0.000 1.128 104 R CB 0.138 30.447 30.300 0.014 0.000 1.010 104 R HN 0.559 nan 8.270 nan 0.000 0.461 105 K N 0.637 121.098 120.400 0.101 0.000 2.436 105 K HA 0.121 4.464 4.320 0.038 0.000 0.275 105 K C 0.955 177.619 176.600 0.106 0.000 0.999 105 K CA 1.624 57.968 56.287 0.095 0.000 0.980 105 K CB 0.474 33.020 32.500 0.077 0.000 0.919 105 K HN 0.822 nan 8.250 nan 0.000 0.484 106 G N 3.261 112.119 108.800 0.097 0.000 2.225 106 G HA2 -0.337 3.646 3.960 0.038 0.000 0.254 106 G HA3 -0.337 3.646 3.960 0.038 0.000 0.254 106 G C 0.801 175.761 174.900 0.099 0.000 0.988 106 G CA 0.361 45.508 45.100 0.079 0.000 0.625 106 G HN 0.631 nan 8.290 nan 0.000 0.527 107 F N 2.334 122.289 119.950 0.007 0.000 2.161 107 F HA -0.009 4.541 4.527 0.038 0.000 0.300 107 F C 2.616 178.418 175.800 0.004 0.000 1.089 107 F CA 2.540 60.542 58.000 0.004 0.000 1.282 107 F CB -0.180 38.817 39.000 -0.004 0.000 1.010 107 F HN 0.198 nan 8.300 nan 0.000 0.485 108 S N 0.380 116.141 115.700 0.102 0.000 2.382 108 S HA -0.213 4.280 4.470 0.038 0.000 0.228 108 S C 1.886 176.448 174.600 -0.063 0.000 1.027 108 S CA 1.657 59.871 58.200 0.025 0.000 0.991 108 S CB -0.345 62.895 63.200 0.068 0.000 0.823 108 S HN 0.581 nan 8.310 nan 0.000 0.469 109 K N 1.126 121.497 120.400 -0.048 0.000 2.243 109 K HA 0.128 4.470 4.320 0.038 0.000 0.201 109 K C 1.885 178.426 176.600 -0.097 0.000 1.051 109 K CA 0.969 57.223 56.287 -0.056 0.000 0.970 109 K CB -0.089 32.396 32.500 -0.025 0.000 0.755 109 K HN 0.253 nan 8.250 nan 0.000 0.465 110 E N 1.353 121.469 120.200 -0.139 0.000 2.028 110 E HA -0.079 4.294 4.350 0.038 0.000 0.190 110 E C 0.406 176.846 176.600 -0.267 0.000 0.984 110 E CA 0.986 57.284 56.400 -0.170 0.000 0.800 110 E CB 0.398 30.010 29.700 -0.146 0.000 0.758 110 E HN 0.278 nan 8.360 nan 0.000 0.448 111 Q N -0.237 119.256 119.800 -0.512 0.000 2.965 111 Q HA 0.167 4.530 4.340 0.038 0.000 0.288 111 Q C -2.211 173.550 176.000 -0.398 0.000 0.974 111 Q CA -1.486 53.999 55.803 -0.529 0.000 0.849 111 Q CB 1.689 29.890 28.738 -0.895 0.000 1.280 111 Q HN 0.234 nan 8.270 nan 0.000 0.441 112 P HA -0.154 nan 4.420 nan 0.000 0.223 112 P C 0.985 178.268 177.300 -0.027 0.000 1.151 112 P CA 1.015 64.058 63.100 -0.093 0.000 0.787 112 P CB 0.307 31.973 31.700 -0.056 0.000 0.788 113 N N 0.065 118.766 118.700 0.001 0.000 2.106 113 N HA -0.133 4.630 4.740 0.038 0.000 0.188 113 N C 1.645 177.213 175.510 0.097 0.000 1.029 113 N CA 1.365 54.458 53.050 0.073 0.000 0.848 113 N CB -0.200 38.361 38.487 0.124 0.000 1.007 113 N HN -0.027 nan 8.380 nan 0.000 0.423 114 A N 0.972 123.854 122.820 0.103 0.000 1.930 114 A HA 0.060 4.403 4.320 0.038 0.000 0.217 114 A C 2.349 180.009 177.584 0.127 0.000 1.175 114 A CA 1.590 53.649 52.037 0.036 0.000 0.627 114 A CB -0.785 18.235 19.000 0.032 0.000 0.815 114 A HN 0.465 nan 8.150 nan 0.000 0.443 115 A N -0.012 122.917 122.820 0.181 0.000 1.940 115 A HA -0.196 4.147 4.320 0.038 0.000 0.219 115 A C 2.109 179.746 177.584 0.089 0.000 1.176 115 A CA 2.123 54.283 52.037 0.204 0.000 0.631 115 A CB -0.443 18.650 19.000 0.154 0.000 0.814 115 A HN 0.572 nan 8.150 nan 0.000 0.446 116 K N -0.723 119.713 120.400 0.059 0.000 2.057 116 K HA -0.116 4.227 4.320 0.038 0.000 0.206 116 K C 1.901 178.528 176.600 0.045 0.000 1.050 116 K CA 1.429 57.745 56.287 0.047 0.000 0.935 116 K CB -0.315 32.213 32.500 0.046 0.000 0.715 116 K HN 0.333 nan 8.250 nan 0.000 0.439 117 L N 1.378 122.625 121.223 0.040 0.000 1.989 117 L HA -0.160 4.203 4.340 0.038 0.000 0.211 117 L C 1.941 178.797 176.870 -0.023 0.000 1.071 117 L CA 1.666 56.522 54.840 0.026 0.000 0.749 117 L CB -0.411 41.643 42.059 -0.009 0.000 0.890 117 L HN 0.239 nan 8.230 nan 0.000 0.431 118 L N -0.551 120.645 121.223 -0.046 0.000 2.083 118 L HA -0.192 4.170 4.340 0.038 0.000 0.209 118 L C 2.686 179.537 176.870 -0.033 0.000 1.083 118 L CA 1.446 56.240 54.840 -0.078 0.000 0.752 118 L CB -0.873 41.137 42.059 -0.081 0.000 0.899 118 L HN 0.547 nan 8.230 nan 0.000 0.433 119 S N -0.895 114.799 115.700 -0.009 0.000 2.423 119 S HA -0.202 4.290 4.470 0.038 0.000 0.231 119 S C 1.727 176.308 174.600 -0.031 0.000 1.014 119 S CA 0.802 58.992 58.200 -0.016 0.000 0.965 119 S CB -0.234 62.968 63.200 0.004 0.000 0.785 119 S HN 0.532 nan 8.310 nan 0.000 0.495 120 Q N -0.224 119.568 119.800 -0.013 0.000 2.319 120 Q HA 0.310 4.673 4.340 0.038 0.000 0.202 120 Q C -0.453 175.487 176.000 -0.099 0.000 0.896 120 Q CA -0.404 55.404 55.803 0.008 0.000 0.942 120 Q CB 0.126 28.920 28.738 0.093 0.000 1.083 120 Q HN 0.634 nan 8.270 nan 0.000 0.510 121 F N 2.972 122.645 119.950 -0.461 0.000 2.494 121 F HA 0.154 4.704 4.527 0.039 0.000 0.369 121 F C -0.389 175.008 175.800 -0.671 0.000 1.098 121 F CA 0.044 57.445 58.000 -0.998 0.000 1.154 121 F CB 0.056 38.506 39.000 -0.917 0.000 1.103 121 F HN -0.261 nan 8.300 nan 0.000 0.549 122 K N 6.941 126.755 120.400 -0.976 0.000 2.527 122 K HA 0.503 4.846 4.320 0.038 0.000 0.260 122 K C -1.623 174.962 176.600 -0.026 0.000 0.937 122 K CA -0.799 55.170 56.287 -0.530 0.000 0.826 122 K CB 2.732 35.155 32.500 -0.128 0.000 1.359 122 K HN 0.647 nan 8.250 nan 0.000 0.434 123 W N -0.660 120.501 121.300 -0.233 0.000 2.926 123 W HA 0.396 5.079 4.660 0.040 0.000 0.361 123 W C -1.212 175.292 176.519 -0.025 0.000 1.195 123 W CA -0.809 56.551 57.345 0.025 0.000 1.177 123 W CB -0.602 28.966 29.460 0.181 0.000 1.453 123 W HN 0.615 nan 8.180 nan 0.000 0.571 124 T N -1.395 113.190 114.554 0.052 0.000 2.936 124 T HA 0.294 4.667 4.350 0.038 0.000 0.282 124 T C 0.815 175.336 174.700 -0.298 0.000 1.003 124 T CA -0.294 61.747 62.100 -0.099 0.000 1.005 124 T CB 2.081 70.942 68.868 -0.011 0.000 1.097 124 T HN 0.536 nan 8.240 nan 0.000 0.532 125 Q N 0.570 120.247 119.800 -0.205 0.000 2.096 125 Q HA -0.167 4.195 4.340 0.038 0.000 0.204 125 Q C 2.045 177.937 176.000 -0.180 0.000 0.982 125 Q CA 2.077 57.759 55.803 -0.201 0.000 0.850 125 Q CB -0.214 28.456 28.738 -0.114 0.000 0.901 125 Q HN 0.876 nan 8.270 nan 0.000 0.422 126 D N 0.280 120.617 120.400 -0.105 0.000 2.178 126 D HA -0.188 4.474 4.640 0.038 0.000 0.202 126 D C 1.259 177.531 176.300 -0.046 0.000 0.974 126 D CA 0.983 54.955 54.000 -0.046 0.000 0.841 126 D CB -0.170 40.633 40.800 0.005 0.000 0.953 126 D HN 0.337 nan 8.370 nan 0.000 0.478 127 E N 0.291 120.439 120.200 -0.086 0.000 2.047 127 E HA -0.106 4.267 4.350 0.038 0.000 0.191 127 E C 2.299 178.694 176.600 -0.343 0.000 0.987 127 E CA 0.630 57.019 56.400 -0.019 0.000 0.799 127 E CB -0.181 29.605 29.700 0.144 0.000 0.752 127 E HN 0.227 nan 8.360 nan 0.000 0.449 128 M N 0.564 119.595 119.600 -0.948 0.000 2.108 128 M HA -0.135 4.368 4.480 0.038 0.000 0.261 128 M C 2.191 178.292 176.300 -0.333 0.000 1.066 128 M CA 2.000 56.643 55.300 -1.095 0.000 1.107 128 M CB -0.310 31.642 32.600 -1.079 0.000 1.356 128 M HN 0.195 nan 8.290 nan 0.000 0.406 129 G N -0.011 108.678 108.800 -0.186 0.000 2.469 129 G HA2 -0.303 3.679 3.960 0.038 0.000 0.219 129 G HA3 -0.303 3.679 3.960 0.038 0.000 0.219 129 G C 1.243 176.167 174.900 0.040 0.000 1.150 129 G CA 1.243 46.335 45.100 -0.014 0.000 0.763 129 G HN 0.671 nan 8.290 nan 0.000 0.561 130 E N 0.036 120.269 120.200 0.055 0.000 2.033 130 E HA -0.173 4.199 4.350 0.038 0.000 0.199 130 E C 2.515 179.194 176.600 0.132 0.000 1.011 130 E CA 1.282 57.764 56.400 0.137 0.000 0.815 130 E CB -0.215 29.646 29.700 0.270 0.000 0.755 130 E HN 0.531 nan 8.360 nan 0.000 0.451 131 I N 0.245 120.890 120.570 0.124 0.000 2.179 131 I HA -0.308 3.884 4.170 0.038 0.000 0.242 131 I C 2.696 178.862 176.117 0.082 0.000 1.088 131 I CA 1.082 62.456 61.300 0.122 0.000 1.357 131 I CB -0.303 37.779 38.000 0.137 0.000 1.051 131 I HN 0.278 nan 8.210 nan 0.000 0.409 132 M N 0.249 119.899 119.600 0.083 0.000 2.108 132 M HA -0.228 4.274 4.480 0.038 0.000 0.261 132 M C 2.402 178.696 176.300 -0.010 0.000 1.066 132 M CA 2.000 57.362 55.300 0.103 0.000 1.107 132 M CB -0.434 32.294 32.600 0.213 0.000 1.356 132 M HN 0.200 nan 8.290 nan 0.000 0.406 133 I N 0.104 120.682 120.570 0.012 0.000 2.179 133 I HA -0.302 3.891 4.170 0.038 0.000 0.242 133 I C 2.286 178.330 176.117 -0.123 0.000 1.088 133 I CA 1.480 62.734 61.300 -0.077 0.000 1.357 133 I CB -0.277 37.727 38.000 0.007 0.000 1.051 133 I HN 0.212 nan 8.210 nan 0.000 0.409 134 K N 0.060 120.435 120.400 -0.041 0.000 2.148 134 K HA -0.098 4.245 4.320 0.038 0.000 0.204 134 K C 1.916 178.481 176.600 -0.058 0.000 1.050 134 K CA 0.929 57.197 56.287 -0.032 0.000 0.942 134 K CB -0.140 32.376 32.500 0.025 0.000 0.724 134 K HN 0.117 nan 8.250 nan 0.000 0.446 135 V N 0.749 120.629 119.914 -0.057 0.000 2.379 135 V HA -0.190 3.952 4.120 0.038 0.000 0.245 135 V C 2.144 178.153 176.094 -0.141 0.000 1.044 135 V CA 1.791 64.055 62.300 -0.060 0.000 1.036 135 V CB -0.268 31.552 31.823 -0.006 0.000 0.664 135 V HN 0.306 nan 8.190 nan 0.000 0.453 136 E N 0.515 120.537 120.200 -0.297 0.000 2.204 136 E HA -0.192 4.181 4.350 0.038 0.000 0.194 136 E C 2.026 178.426 176.600 -0.334 0.000 0.989 136 E CA 1.052 57.180 56.400 -0.454 0.000 0.824 136 E CB -0.161 28.869 29.700 -1.117 0.000 0.756 136 E HN 0.625 nan 8.360 nan 0.000 0.477 137 E N -1.574 118.471 120.200 -0.259 0.000 2.478 137 E HA 0.028 4.401 4.350 0.038 0.000 0.198 137 E C 0.764 177.301 176.600 -0.104 0.000 1.046 137 E CA 0.539 56.838 56.400 -0.168 0.000 0.870 137 E CB 0.126 29.749 29.700 -0.129 0.000 0.818 137 E HN 0.421 nan 8.360 nan 0.000 0.527 138 G N 0.901 109.646 108.800 -0.091 0.000 2.227 138 G HA2 -0.189 3.794 3.960 0.038 0.000 0.168 138 G HA3 -0.189 3.794 3.960 0.038 0.000 0.168 138 G C -0.172 174.710 174.900 -0.030 0.000 1.006 138 G CA -0.444 44.625 45.100 -0.053 0.000 0.684 138 G HN 0.216 nan 8.290 nan 0.000 0.489 139 E N 1.310 121.493 120.200 -0.028 0.000 2.366 139 E HA 0.383 4.756 4.350 0.038 0.000 0.266 139 E C 0.083 176.683 176.600 -0.000 0.000 1.051 139 E CA -0.358 56.037 56.400 -0.008 0.000 0.884 139 E CB 0.735 30.436 29.700 0.001 0.000 1.006 139 E HN 0.047 nan 8.360 nan 0.000 0.417 140 K N 2.913 123.318 120.400 0.008 0.000 2.350 140 K HA 0.060 4.403 4.320 0.038 0.000 0.279 140 K C -1.859 174.752 176.600 0.018 0.000 1.027 140 K CA -1.501 54.794 56.287 0.013 0.000 0.969 140 K CB 0.499 33.007 32.500 0.013 0.000 0.954 140 K HN 0.263 nan 8.250 nan 0.000 0.474 141 P HA -0.236 nan 4.420 nan 0.000 0.216 141 P C 1.114 178.421 177.300 0.013 0.000 1.153 141 P CA 1.653 64.763 63.100 0.017 0.000 0.858 141 P CB 0.180 31.881 31.700 0.002 0.000 0.789 142 A N -0.069 122.752 122.820 0.003 0.000 1.908 142 A HA -0.254 4.088 4.320 0.038 0.000 0.218 142 A C 2.113 179.711 177.584 0.023 0.000 1.181 142 A CA 1.937 53.976 52.037 0.003 0.000 0.627 142 A CB -1.020 17.980 19.000 0.000 0.000 0.818 142 A HN 0.178 nan 8.150 nan 0.000 0.445 143 K N -0.572 119.845 120.400 0.028 0.000 2.103 143 K HA 0.004 4.347 4.320 0.038 0.000 0.204 143 K C 1.903 178.538 176.600 0.058 0.000 1.052 143 K CA 1.186 57.495 56.287 0.037 0.000 0.945 143 K CB -0.322 32.195 32.500 0.028 0.000 0.722 143 K HN 0.339 nan 8.250 nan 0.000 0.443 144 V N 1.775 121.727 119.914 0.063 0.000 2.343 144 V HA -0.250 3.893 4.120 0.038 0.000 0.247 144 V C 2.456 178.637 176.094 0.145 0.000 1.051 144 V CA 2.025 64.383 62.300 0.097 0.000 1.036 144 V CB -0.771 31.105 31.823 0.087 0.000 0.654 144 V HN 0.314 nan 8.190 nan 0.000 0.451 145 A N 0.197 123.084 122.820 0.112 0.000 1.908 145 A HA -0.165 4.178 4.320 0.038 0.000 0.218 145 A C 2.445 180.125 177.584 0.160 0.000 1.181 145 A CA 2.250 54.364 52.037 0.128 0.000 0.627 145 A CB -0.837 18.190 19.000 0.045 0.000 0.818 145 A HN 0.588 nan 8.150 nan 0.000 0.445 146 A N -0.179 122.705 122.820 0.106 0.000 1.902 146 A HA -0.190 4.153 4.320 0.038 0.000 0.217 146 A C 1.905 179.554 177.584 0.109 0.000 1.181 146 A CA 1.683 53.775 52.037 0.091 0.000 0.623 146 A CB -0.555 18.480 19.000 0.058 0.000 0.818 146 A HN 0.664 nan 8.150 nan 0.000 0.443 147 E N -1.745 118.528 120.200 0.122 0.000 2.077 147 E HA -0.219 4.153 4.350 0.038 0.000 0.193 147 E C 1.886 178.589 176.600 0.173 0.000 0.989 147 E CA 1.472 57.944 56.400 0.121 0.000 0.800 147 E CB -0.328 29.441 29.700 0.114 0.000 0.746 147 E HN 0.801 nan 8.360 nan 0.000 0.452 148 Y N 1.498 121.878 120.300 0.133 0.000 2.145 148 Y HA -0.249 4.324 4.550 0.038 0.000 0.286 148 Y C 2.379 178.389 175.900 0.183 0.000 1.145 148 Y CA 1.625 59.850 58.100 0.208 0.000 1.148 148 Y CB -0.125 38.441 38.460 0.177 0.000 0.981 148 Y HN -0.023 nan 8.280 nan 0.000 0.507 149 V N -1.443 118.641 119.914 0.282 0.000 2.490 149 V HA -0.237 3.906 4.120 0.038 0.000 0.250 149 V C 1.939 178.057 176.094 0.040 0.000 1.061 149 V CA 2.248 64.635 62.300 0.145 0.000 1.064 149 V CB -0.780 31.116 31.823 0.123 0.000 0.670 149 V HN 0.437 nan 8.190 nan 0.000 0.461 150 N N 0.798 119.522 118.700 0.040 0.000 2.171 150 N HA -0.122 4.641 4.740 0.038 0.000 0.184 150 N C 1.917 177.395 175.510 -0.053 0.000 1.021 150 N CA 1.754 54.803 53.050 -0.003 0.000 0.854 150 N CB -0.166 38.327 38.487 0.009 0.000 0.994 150 N HN 0.606 nan 8.380 nan 0.000 0.426 151 K N 0.274 120.632 120.400 -0.069 0.000 2.103 151 K HA -0.059 4.284 4.320 0.038 0.000 0.204 151 K C 0.069 176.449 176.600 -0.367 0.000 1.052 151 K CA 0.940 57.109 56.287 -0.196 0.000 0.945 151 K CB 0.111 32.501 32.500 -0.183 0.000 0.722 151 K HN 0.292 nan 8.250 nan 0.000 0.443 152 H N 0.921 119.792 119.070 -0.332 0.000 2.486 152 H HA 0.135 4.714 4.556 0.038 0.000 0.239 152 H C 0.304 175.478 175.328 -0.258 0.000 1.480 152 H CA -0.377 55.460 56.048 -0.352 0.000 1.324 152 H CB 1.124 30.522 29.762 -0.606 0.000 1.486 152 H HN 0.056 nan 8.280 nan 0.000 0.544 153 K N 0.820 121.149 120.400 -0.118 0.000 2.031 153 K HA -0.076 4.267 4.320 0.038 0.000 0.205 153 K C 1.066 177.600 176.600 -0.110 0.000 1.049 153 K CA 0.677 56.905 56.287 -0.099 0.000 0.939 153 K CB 0.182 32.635 32.500 -0.079 0.000 0.717 153 K HN 0.419 nan 8.250 nan 0.000 0.438 154 D N 1.151 121.492 120.400 -0.099 0.000 2.178 154 D HA -0.165 4.498 4.640 0.038 0.000 0.201 154 D C 1.994 178.221 176.300 -0.123 0.000 0.980 154 D CA 0.987 54.937 54.000 -0.084 0.000 0.842 154 D CB 0.027 40.793 40.800 -0.057 0.000 0.948 154 D HN 0.315 nan 8.370 nan 0.000 0.472 155 Q N -0.135 119.558 119.800 -0.179 0.000 2.046 155 Q HA -0.131 4.231 4.340 0.038 0.000 0.200 155 Q C 1.995 177.580 176.000 -0.691 0.000 0.975 155 Q CA 0.859 56.451 55.803 -0.352 0.000 0.836 155 Q CB 0.006 28.551 28.738 -0.322 0.000 0.896 155 Q HN 0.087 nan 8.270 nan 0.000 0.428 156 I N 1.075 121.292 120.570 -0.587 0.000 2.361 156 I HA -0.210 3.983 4.170 0.038 0.000 0.251 156 I C 2.229 178.241 176.117 -0.175 0.000 1.133 156 I CA 1.360 62.376 61.300 -0.473 0.000 1.413 156 I CB -0.984 36.878 38.000 -0.231 0.000 1.073 156 I HN 0.285 nan 8.210 nan 0.000 0.424 157 A N -0.244 122.501 122.820 -0.125 0.000 1.972 157 A HA -0.201 4.142 4.320 0.038 0.000 0.219 157 A C 2.228 179.817 177.584 0.008 0.000 1.169 157 A CA 1.512 53.529 52.037 -0.034 0.000 0.635 157 A CB -0.547 18.434 19.000 -0.032 0.000 0.810 157 A HN 0.504 nan 8.150 nan 0.000 0.446 158 E N -0.968 119.219 120.200 -0.023 0.000 2.047 158 E HA -0.209 4.163 4.350 0.038 0.000 0.191 158 E C 1.850 178.594 176.600 0.239 0.000 0.987 158 E CA 1.253 57.703 56.400 0.082 0.000 0.799 158 E CB -0.257 29.489 29.700 0.076 0.000 0.752 158 E HN 0.850 nan 8.360 nan 0.000 0.449 159 W N 0.944 122.283 121.300 0.066 0.000 2.358 159 W HA -0.111 4.572 4.660 0.037 0.000 0.303 159 W C 2.472 179.018 176.519 0.046 0.000 1.208 159 W CA 1.717 59.102 57.345 0.067 0.000 1.274 159 W CB -1.479 28.031 29.460 0.085 0.000 1.138 159 W HN 0.134 nan 8.180 nan 0.000 0.515 160 T N -1.204 113.502 114.554 0.254 0.000 3.194 160 T HA 0.048 4.421 4.350 0.038 0.000 0.251 160 T C 0.706 175.474 174.700 0.112 0.000 1.132 160 T CA -0.131 62.063 62.100 0.157 0.000 1.028 160 T CB -0.190 68.749 68.868 0.118 0.000 0.976 160 T HN -0.160 nan 8.240 nan 0.000 0.535 161 K N 2.118 122.586 120.400 0.113 0.000 2.405 161 K HA 0.314 4.657 4.320 0.038 0.000 0.276 161 K C 1.397 178.039 176.600 0.069 0.000 1.099 161 K CA 0.981 57.316 56.287 0.080 0.000 1.120 161 K CB -0.971 31.578 32.500 0.081 0.000 0.877 161 K HN 0.372 nan 8.250 nan 0.000 0.472 162 G N 2.268 111.101 108.800 0.055 0.000 2.148 162 G HA2 -0.234 3.749 3.960 0.038 0.000 0.254 162 G HA3 -0.234 3.749 3.960 0.038 0.000 0.254 162 G C -0.160 174.772 174.900 0.053 0.000 0.981 162 G CA 0.171 45.299 45.100 0.047 0.000 0.670 162 G HN 0.535 nan 8.290 nan 0.000 0.528 163 V N 1.217 121.171 119.914 0.067 0.000 2.481 163 V HA 0.616 4.759 4.120 0.038 0.000 0.286 163 V C 0.294 176.434 176.094 0.076 0.000 1.042 163 V CA -0.757 61.591 62.300 0.080 0.000 0.928 163 V CB 1.772 33.655 31.823 0.100 0.000 0.986 163 V HN 0.308 nan 8.190 nan 0.000 0.462 164 Q N 2.352 122.197 119.800 0.076 0.000 2.241 164 Q HA 0.506 4.869 4.340 0.038 0.000 0.262 164 Q C -0.419 175.620 176.000 0.065 0.000 1.014 164 Q CA -0.724 55.112 55.803 0.056 0.000 0.885 164 Q CB 1.929 30.685 28.738 0.030 0.000 1.311 164 Q HN 0.602 nan 8.270 nan 0.000 0.461 165 K N 0.281 120.698 120.400 0.030 0.000 2.202 165 K HA 0.383 4.725 4.320 0.038 0.000 0.264 165 K C 0.105 176.663 176.600 -0.070 0.000 1.010 165 K CA -0.320 55.968 56.287 0.002 0.000 0.940 165 K CB 0.717 33.215 32.500 -0.003 0.000 0.983 165 K HN 0.441 nan 8.250 nan 0.000 0.475 166 V N -1.547 118.266 119.914 -0.169 0.000 3.141 166 V HA 0.486 4.629 4.120 0.038 0.000 0.312 166 V C -0.930 175.032 176.094 -0.219 0.000 1.157 166 V CA -1.110 61.032 62.300 -0.264 0.000 1.041 166 V CB 2.037 33.524 31.823 -0.561 0.000 1.071 166 V HN 0.531 nan 8.190 nan 0.000 0.441 167 K N 1.657 121.945 120.400 -0.186 0.000 2.526 167 K HA 0.526 4.868 4.320 0.038 0.000 0.214 167 K C 0.728 177.254 176.600 -0.124 0.000 1.088 167 K CA 0.282 56.495 56.287 -0.124 0.000 1.058 167 K CB 0.289 32.739 32.500 -0.083 0.000 1.653 167 K HN 1.665 nan 8.250 nan 0.000 0.521 168 G N 1.716 110.432 108.800 -0.141 0.000 2.141 168 G HA2 -0.221 3.762 3.960 0.038 0.000 0.242 168 G HA3 -0.221 3.762 3.960 0.038 0.000 0.242 168 G C -0.355 174.495 174.900 -0.082 0.000 0.982 168 G CA -0.404 44.644 45.100 -0.087 0.000 0.662 168 G HN 0.471 nan 8.290 nan 0.000 0.527 169 D N 1.109 121.402 120.400 -0.178 0.000 2.487 169 D HA 0.328 4.991 4.640 0.038 0.000 0.243 169 D C 0.893 177.251 176.300 0.096 0.000 1.154 169 D CA 0.606 54.553 54.000 -0.089 0.000 0.876 169 D CB 0.623 41.296 40.800 -0.213 0.000 1.161 169 D HN 0.381 nan 8.370 nan 0.000 0.478 170 K N 1.852 122.317 120.400 0.107 0.000 2.298 170 K HA 0.511 4.854 4.320 0.038 0.000 0.280 170 K C -0.078 176.638 176.600 0.193 0.000 1.032 170 K CA -0.329 56.035 56.287 0.129 0.000 0.958 170 K CB 1.226 33.771 32.500 0.076 0.000 0.978 170 K HN 0.458 nan 8.250 nan 0.000 0.472 171 I N 1.735 122.403 120.570 0.164 0.000 2.692 171 I HA 0.184 4.377 4.170 0.038 0.000 0.293 171 I C -1.687 174.447 176.117 0.028 0.000 1.200 171 I CA -0.653 60.719 61.300 0.121 0.000 1.036 171 I CB 1.989 40.053 38.000 0.107 0.000 1.258 171 I HN 0.676 nan 8.210 nan 0.000 0.421 172 N N 7.712 126.403 118.700 -0.015 0.000 2.483 172 N HA 0.490 5.253 4.740 0.038 0.000 0.267 172 N C -1.705 173.744 175.510 -0.101 0.000 0.998 172 N CA -0.646 52.379 53.050 -0.043 0.000 0.918 172 N CB 1.180 39.649 38.487 -0.030 0.000 1.215 172 N HN 0.502 nan 8.380 nan 0.000 0.500 173 L N 3.102 124.272 121.223 -0.088 0.000 2.255 173 L HA 0.513 4.876 4.340 0.038 0.000 0.289 173 L C 0.496 177.354 176.870 -0.021 0.000 1.046 173 L CA -0.719 54.058 54.840 -0.105 0.000 0.816 173 L CB 1.275 43.258 42.059 -0.128 0.000 1.197 173 L HN 0.511 nan 8.230 nan 0.000 0.427 174 A N 4.511 127.285 122.820 -0.077 0.000 2.388 174 A HA 0.591 4.934 4.320 0.038 0.000 0.257 174 A C -0.792 176.799 177.584 0.011 0.000 1.095 174 A CA -0.056 51.933 52.037 -0.080 0.000 0.791 174 A CB 0.254 19.145 19.000 -0.183 0.000 1.029 174 A HN 0.721 nan 8.150 nan 0.000 0.489 175 Y N -0.773 119.417 120.300 -0.184 0.000 2.638 175 Y HA 0.671 5.244 4.550 0.037 0.000 0.335 175 Y C -1.184 174.565 175.900 -0.252 0.000 1.155 175 Y CA -1.443 56.551 58.100 -0.177 0.000 1.046 175 Y CB 0.876 39.269 38.460 -0.113 0.000 1.303 175 Y HN 0.439 nan 8.280 nan 0.000 0.460 176 V N 1.684 121.419 119.914 -0.299 0.000 2.581 176 V HA 0.680 4.822 4.120 0.038 0.000 0.303 176 V C 0.467 176.297 176.094 -0.440 0.000 1.041 176 V CA -0.486 61.402 62.300 -0.686 0.000 0.907 176 V CB 1.514 32.490 31.823 -1.412 0.000 0.994 176 V HN 1.056 nan 8.190 nan 0.000 0.442 177 A N 4.440 126.990 122.820 -0.450 0.000 2.810 177 A HA 0.169 4.512 4.320 0.038 0.000 0.247 177 A C 0.118 177.691 177.584 -0.019 0.000 1.576 177 A CA -0.311 51.666 52.037 -0.099 0.000 1.294 177 A CB -0.550 18.406 19.000 -0.074 0.000 0.976 177 A HN 0.684 nan 8.150 nan 0.000 0.631 178 W N -0.107 121.292 121.300 0.166 0.000 2.202 178 W HA 0.198 4.884 4.660 0.044 0.000 0.332 178 W C 0.205 176.899 176.519 0.293 0.000 1.263 178 W CA -0.797 56.676 57.345 0.213 0.000 1.223 178 W CB 0.033 29.520 29.460 0.044 0.000 1.128 178 W HN 0.540 nan 8.180 nan 0.000 0.573 179 D N 0.805 121.548 120.400 0.571 0.000 2.123 179 D HA -0.226 4.436 4.640 0.038 0.000 0.196 179 D C 2.241 178.761 176.300 0.367 0.000 0.992 179 D CA 2.530 56.757 54.000 0.378 0.000 0.833 179 D CB -0.149 40.789 40.800 0.229 0.000 0.954 179 D HN 0.217 nan 8.370 nan 0.000 0.455 180 S N 0.378 116.365 115.700 0.478 0.000 2.368 180 S HA -0.155 4.338 4.470 0.038 0.000 0.225 180 S C 1.776 176.659 174.600 0.472 0.000 1.030 180 S CA 0.869 59.355 58.200 0.476 0.000 0.999 180 S CB -0.284 63.311 63.200 0.659 0.000 0.844 180 S HN 0.082 nan 8.310 nan 0.000 0.459 181 E N 1.226 121.732 120.200 0.510 0.000 2.230 181 E HA 0.267 4.639 4.350 0.038 0.000 0.192 181 E C 1.814 178.567 176.600 0.255 0.000 0.987 181 E CA 0.287 56.948 56.400 0.434 0.000 0.841 181 E CB -0.483 29.533 29.700 0.527 0.000 0.783 181 E HN 0.584 nan 8.360 nan 0.000 0.481 182 I N 0.448 121.163 120.570 0.242 0.000 2.286 182 I HA -0.271 3.922 4.170 0.038 0.000 0.248 182 I C 2.175 178.316 176.117 0.041 0.000 1.115 182 I CA 1.085 62.429 61.300 0.073 0.000 1.392 182 I CB -0.203 37.885 38.000 0.147 0.000 1.065 182 I HN 0.094 nan 8.210 nan 0.000 0.418 183 A N 0.660 123.587 122.820 0.178 0.000 1.873 183 A HA -0.209 4.133 4.320 0.038 0.000 0.215 183 A C 2.517 180.259 177.584 0.263 0.000 1.186 183 A CA 2.133 54.311 52.037 0.235 0.000 0.616 183 A CB -0.907 18.281 19.000 0.313 0.000 0.823 183 A HN 0.497 nan 8.150 nan 0.000 0.442 184 S N -0.894 115.023 115.700 0.361 0.000 2.383 184 S HA -0.139 4.354 4.470 0.038 0.000 0.227 184 S C 1.862 176.341 174.600 -0.201 0.000 1.026 184 S CA 1.892 60.203 58.200 0.185 0.000 0.981 184 S CB -1.166 62.309 63.200 0.457 0.000 0.818 184 S HN 0.475 nan 8.310 nan 0.000 0.472 185 T N 2.695 117.158 114.554 -0.153 0.000 2.737 185 T HA -0.010 4.363 4.350 0.038 0.000 0.265 185 T C 1.685 176.184 174.700 -0.335 0.000 1.038 185 T CA 1.747 63.665 62.100 -0.304 0.000 1.144 185 T CB -0.681 67.936 68.868 -0.417 0.000 0.866 185 T HN 0.534 nan 8.240 nan 0.000 0.434 186 N N 0.402 118.939 118.700 -0.272 0.000 2.244 186 N HA -0.025 4.738 4.740 0.038 0.000 0.183 186 N C 1.745 177.153 175.510 -0.171 0.000 1.016 186 N CA 0.409 53.338 53.050 -0.202 0.000 0.866 186 N CB -0.260 38.149 38.487 -0.130 0.000 0.980 186 N HN 0.097 nan 8.380 nan 0.000 0.430 187 V N 0.430 120.217 119.914 -0.212 0.000 2.379 187 V HA -0.081 4.062 4.120 0.038 0.000 0.245 187 V C 1.798 177.737 176.094 -0.260 0.000 1.044 187 V CA 1.121 63.299 62.300 -0.202 0.000 1.036 187 V CB -0.267 31.372 31.823 -0.307 0.000 0.664 187 V HN 0.253 nan 8.190 nan 0.000 0.453 188 I N 0.878 121.130 120.570 -0.530 0.000 2.353 188 I HA -0.069 4.123 4.170 0.038 0.000 0.248 188 I C 2.561 178.472 176.117 -0.344 0.000 1.119 188 I CA 1.685 62.624 61.300 -0.603 0.000 1.417 188 I CB -1.695 35.682 38.000 -1.039 0.000 1.078 188 I HN 0.406 nan 8.210 nan 0.000 0.421 189 G N 0.461 109.087 108.800 -0.290 0.000 2.440 189 G HA2 -0.279 3.703 3.960 0.038 0.000 0.218 189 G HA3 -0.279 3.703 3.960 0.038 0.000 0.218 189 G C 1.825 176.659 174.900 -0.109 0.000 1.154 189 G CA 0.510 45.495 45.100 -0.191 0.000 0.767 189 G HN 0.170 nan 8.290 nan 0.000 0.552 190 K N 0.472 120.820 120.400 -0.087 0.000 2.057 190 K HA 0.031 4.374 4.320 0.038 0.000 0.206 190 K C 2.700 179.303 176.600 0.005 0.000 1.050 190 K CA 0.728 57.002 56.287 -0.022 0.000 0.935 190 K CB -0.751 31.752 32.500 0.004 0.000 0.715 190 K HN 0.236 nan 8.250 nan 0.000 0.439 191 V N 1.689 121.604 119.914 0.000 0.000 2.295 191 V HA -0.251 3.892 4.120 0.038 0.000 0.246 191 V C 2.531 178.646 176.094 0.035 0.000 1.049 191 V CA 1.527 63.854 62.300 0.045 0.000 1.024 191 V CB -0.418 31.466 31.823 0.102 0.000 0.648 191 V HN 0.203 nan 8.190 nan 0.000 0.447 192 L N -0.384 120.819 121.223 -0.034 0.000 2.012 192 L HA -0.236 4.126 4.340 0.038 0.000 0.210 192 L C 2.636 179.589 176.870 0.138 0.000 1.073 192 L CA 1.841 56.668 54.840 -0.022 0.000 0.748 192 L CB -0.635 41.303 42.059 -0.202 0.000 0.891 192 L HN 0.388 nan 8.230 nan 0.000 0.431 193 E N -0.155 120.088 120.200 0.071 0.000 2.085 193 E HA -0.241 4.131 4.350 0.038 0.000 0.194 193 E C 1.751 178.400 176.600 0.082 0.000 0.994 193 E CA 1.422 57.870 56.400 0.081 0.000 0.801 193 E CB -0.085 29.637 29.700 0.037 0.000 0.743 193 E HN 0.482 nan 8.360 nan 0.000 0.453 194 D N 0.338 120.781 120.400 0.071 0.000 2.219 194 D HA -0.116 4.547 4.640 0.038 0.000 0.205 194 D C 1.672 178.019 176.300 0.078 0.000 0.970 194 D CA 0.514 54.552 54.000 0.063 0.000 0.851 194 D CB 0.019 40.852 40.800 0.056 0.000 0.943 194 D HN 0.069 nan 8.370 nan 0.000 0.488 195 L N -0.546 120.753 121.223 0.127 0.000 2.395 195 L HA 0.137 4.499 4.340 0.038 0.000 0.218 195 L C 1.744 178.674 176.870 0.101 0.000 1.130 195 L CA 1.231 56.165 54.840 0.157 0.000 0.826 195 L CB -0.426 41.804 42.059 0.284 0.000 0.941 195 L HN 0.244 nan 8.230 nan 0.000 0.451 196 G N -3.204 105.649 108.800 0.089 0.000 2.192 196 G HA2 -0.269 3.714 3.960 0.038 0.000 0.193 196 G HA3 -0.269 3.714 3.960 0.038 0.000 0.193 196 G C 0.104 174.972 174.900 -0.054 0.000 0.999 196 G CA -0.261 44.831 45.100 -0.013 0.000 0.659 196 G HN 0.205 nan 8.290 nan 0.000 0.503 197 Y N 1.267 121.570 120.300 0.005 0.000 2.480 197 Y HA 0.420 4.993 4.550 0.038 0.000 0.338 197 Y C 1.059 176.960 175.900 0.002 0.000 1.220 197 Y CA 0.204 58.307 58.100 0.006 0.000 1.430 197 Y CB 0.659 39.125 38.460 0.010 0.000 1.311 197 Y HN 0.191 nan 8.280 nan 0.000 0.575 198 E N 2.587 122.873 120.200 0.143 0.000 2.052 198 E HA 0.311 4.683 4.350 0.038 0.000 0.283 198 E C -1.449 175.212 176.600 0.102 0.000 1.071 198 E CA -0.345 56.109 56.400 0.090 0.000 0.851 198 E CB 0.421 30.153 29.700 0.054 0.000 1.066 198 E HN 0.378 nan 8.360 nan 0.000 0.396 199 V N 4.315 124.270 119.914 0.069 0.000 2.394 199 V HA 0.263 4.406 4.120 0.038 0.000 0.282 199 V C 0.182 176.284 176.094 0.014 0.000 1.031 199 V CA -0.587 61.733 62.300 0.033 0.000 0.881 199 V CB 1.763 33.586 31.823 0.001 0.000 0.982 199 V HN 0.633 nan 8.190 nan 0.000 0.451 200 T N 6.498 121.057 114.554 0.008 0.000 2.797 200 T HA 0.627 4.999 4.350 0.038 0.000 0.279 200 T C -0.380 174.325 174.700 0.007 0.000 0.991 200 T CA -0.342 61.763 62.100 0.009 0.000 0.979 200 T CB 0.961 69.835 68.868 0.010 0.000 0.943 200 T HN 0.376 nan 8.240 nan 0.000 0.444 201 L N 3.232 124.477 121.223 0.036 0.000 2.287 201 L HA 0.454 4.816 4.340 0.038 0.000 0.287 201 L C 0.201 177.177 176.870 0.177 0.000 1.022 201 L CA -0.690 54.219 54.840 0.115 0.000 0.814 201 L CB 1.225 43.334 42.059 0.084 0.000 1.217 201 L HN 0.569 nan 8.230 nan 0.000 0.420 202 T N 2.888 117.525 114.554 0.138 0.000 2.821 202 T HA 0.162 4.535 4.350 0.038 0.000 0.307 202 T C -0.165 174.380 174.700 -0.258 0.000 1.034 202 T CA -0.291 61.790 62.100 -0.031 0.000 0.953 202 T CB 0.980 69.809 68.868 -0.065 0.000 0.968 202 T HN 0.482 nan 8.240 nan 0.000 0.462 203 Q N 3.757 123.301 119.800 -0.427 0.000 2.288 203 Q HA 0.502 4.865 4.340 0.038 0.000 0.258 203 Q C -0.617 175.091 176.000 -0.486 0.000 0.957 203 Q CA -0.357 54.954 55.803 -0.819 0.000 0.919 203 Q CB 0.484 28.851 28.738 -0.618 0.000 1.185 203 Q HN 0.601 nan 8.270 nan 0.000 0.408 204 V N 0.428 120.035 119.914 -0.511 0.000 3.159 204 V HA 0.492 4.635 4.120 0.038 0.000 0.308 204 V C -0.534 175.338 176.094 -0.370 0.000 1.190 204 V CA -1.260 60.832 62.300 -0.348 0.000 1.037 204 V CB 1.699 33.353 31.823 -0.283 0.000 1.060 204 V HN 0.816 nan 8.190 nan 0.000 0.437 205 E N 1.017 121.054 120.200 -0.273 0.000 2.410 205 E HA 0.520 4.893 4.350 0.038 0.000 0.255 205 E C 0.239 176.667 176.600 -0.287 0.000 1.194 205 E CA -0.030 56.216 56.400 -0.257 0.000 0.955 205 E CB 0.611 30.226 29.700 -0.142 0.000 0.988 205 E HN 1.080 nan 8.360 nan 0.000 0.461 206 A N 0.804 123.480 122.820 -0.240 0.000 2.409 206 A HA 0.485 4.827 4.320 0.038 0.000 0.262 206 A C 0.946 178.398 177.584 -0.220 0.000 1.113 206 A CA 0.549 52.468 52.037 -0.198 0.000 0.790 206 A CB -0.186 18.890 19.000 0.127 0.000 1.046 206 A HN 0.734 nan 8.150 nan 0.000 0.496 207 G N 3.076 111.544 108.800 -0.554 0.000 4.240 207 G HA2 -0.204 3.779 3.960 0.038 0.000 0.254 207 G HA3 -0.204 3.779 3.960 0.038 0.000 0.254 207 G C -1.042 173.759 174.900 -0.165 0.000 1.712 207 G CA 0.200 45.096 45.100 -0.341 0.000 1.374 207 G HN 0.555 nan 8.290 nan 0.000 0.631 208 P HA -0.104 nan 4.420 nan 0.000 0.217 208 P C 2.062 179.256 177.300 -0.176 0.000 1.148 208 P CA 2.146 65.175 63.100 -0.119 0.000 0.834 208 P CB -0.104 31.521 31.700 -0.124 0.000 0.783 209 M N -2.086 117.369 119.600 -0.240 0.000 2.086 209 M HA -0.156 4.347 4.480 0.038 0.000 0.261 209 M C 1.716 177.808 176.300 -0.346 0.000 1.067 209 M CA 1.981 57.096 55.300 -0.307 0.000 1.116 209 M CB -1.238 31.143 32.600 -0.365 0.000 1.348 209 M HN -0.033 nan 8.290 nan 0.000 0.407 210 W N 0.770 121.847 121.300 -0.372 0.000 2.358 210 W HA -0.153 4.529 4.660 0.037 0.000 0.303 210 W C 2.358 178.547 176.519 -0.550 0.000 1.208 210 W CA 2.079 59.196 57.345 -0.380 0.000 1.274 210 W CB -0.985 28.305 29.460 -0.284 0.000 1.138 210 W HN 0.222 nan 8.180 nan 0.000 0.515 211 T N 0.054 114.463 114.554 -0.242 0.000 2.720 211 T HA -0.239 4.133 4.350 0.038 0.000 0.268 211 T C 1.927 176.462 174.700 -0.274 0.000 1.037 211 T CA 1.797 63.685 62.100 -0.353 0.000 1.144 211 T CB -0.808 68.029 68.868 -0.051 0.000 0.864 211 T HN 0.203 nan 8.240 nan 0.000 0.444 212 A N 1.667 124.361 122.820 -0.211 0.000 1.883 212 A HA -0.071 4.272 4.320 0.038 0.000 0.217 212 A C 2.246 179.721 177.584 -0.182 0.000 1.186 212 A CA 1.220 53.153 52.037 -0.174 0.000 0.624 212 A CB -0.657 18.238 19.000 -0.175 0.000 0.822 212 A HN 0.390 nan 8.150 nan 0.000 0.444 213 I N -0.046 120.382 120.570 -0.237 0.000 2.179 213 I HA -0.229 3.964 4.170 0.038 0.000 0.242 213 I C 2.919 178.957 176.117 -0.132 0.000 1.088 213 I CA 1.555 62.733 61.300 -0.204 0.000 1.357 213 I CB -1.635 36.189 38.000 -0.293 0.000 1.051 213 I HN 0.365 nan 8.210 nan 0.000 0.409 214 A N 0.582 123.272 122.820 -0.217 0.000 2.015 214 A HA -0.160 4.182 4.320 0.038 0.000 0.219 214 A C 2.219 179.758 177.584 -0.074 0.000 1.163 214 A CA 2.160 54.098 52.037 -0.166 0.000 0.646 214 A CB -0.900 17.736 19.000 -0.607 0.000 0.806 214 A HN 0.572 nan 8.150 nan 0.000 0.448 215 T N -5.232 109.263 114.554 -0.099 0.000 3.044 215 T HA 0.414 4.787 4.350 0.038 0.000 0.250 215 T C 1.379 176.069 174.700 -0.017 0.000 1.081 215 T CA 1.045 63.126 62.100 -0.032 0.000 1.040 215 T CB 0.247 69.095 68.868 -0.033 0.000 0.962 215 T HN 1.621 nan 8.240 nan 0.000 0.506 216 G N 1.691 110.471 108.800 -0.033 0.000 2.143 216 G HA2 -0.337 3.646 3.960 0.038 0.000 0.249 216 G HA3 -0.337 3.646 3.960 0.038 0.000 0.249 216 G C 1.069 175.956 174.900 -0.021 0.000 0.981 216 G CA 0.897 45.989 45.100 -0.014 0.000 0.665 216 G HN 1.087 nan 8.290 nan 0.000 0.528 217 S N -1.148 114.526 115.700 -0.043 0.000 2.453 217 S HA 0.583 5.075 4.470 0.038 0.000 0.231 217 S C 1.229 175.796 174.600 -0.056 0.000 1.005 217 S CA 1.558 59.732 58.200 -0.043 0.000 0.949 217 S CB 0.219 63.389 63.200 -0.051 0.000 0.774 217 S HN 2.014 nan 8.310 nan 0.000 0.510 218 A N 0.395 123.165 122.820 -0.082 0.000 2.423 218 A HA 0.668 5.010 4.320 0.038 0.000 0.304 218 A C 0.035 177.545 177.584 -0.124 0.000 1.104 218 A CA -0.552 51.424 52.037 -0.101 0.000 0.757 218 A CB 0.958 19.877 19.000 -0.135 0.000 1.313 218 A HN 0.100 nan 8.150 nan 0.000 0.423 219 D N 0.051 120.352 120.400 -0.165 0.000 2.201 219 D HA 0.355 5.017 4.640 0.038 0.000 0.209 219 D C 0.711 176.702 176.300 -0.515 0.000 0.961 219 D CA 1.909 55.731 54.000 -0.297 0.000 0.861 219 D CB 0.383 41.011 40.800 -0.287 0.000 0.997 219 D HN 0.795 nan 8.370 nan 0.000 0.486 220 A N -0.510 122.056 122.820 -0.423 0.000 2.612 220 A HA 0.574 4.917 4.320 0.038 0.000 0.293 220 A C -1.250 176.163 177.584 -0.285 0.000 1.075 220 A CA -0.451 51.336 52.037 -0.416 0.000 0.680 220 A CB 2.082 20.759 19.000 -0.538 0.000 1.279 220 A HN -0.073 nan 8.150 nan 0.000 0.411 221 S N -0.211 115.339 115.700 -0.251 0.000 2.536 221 S HA 0.571 5.064 4.470 0.038 0.000 0.271 221 S C -0.479 174.050 174.600 -0.118 0.000 1.134 221 S CA -0.567 57.518 58.200 -0.191 0.000 0.897 221 S CB 1.006 64.047 63.200 -0.265 0.000 1.094 221 S HN 0.770 nan 8.310 nan 0.000 0.473 222 L N 3.144 124.341 121.223 -0.043 0.000 2.653 222 L HA 0.299 4.662 4.340 0.038 0.000 0.231 222 L C 0.969 177.947 176.870 0.180 0.000 1.153 222 L CA -0.012 54.865 54.840 0.062 0.000 0.933 222 L CB 0.291 42.387 42.059 0.062 0.000 1.175 222 L HN 0.535 nan 8.230 nan 0.000 0.473 223 S N 0.500 116.302 115.700 0.170 0.000 2.582 223 S HA 0.305 4.798 4.470 0.038 0.000 0.234 223 S C 0.841 175.757 174.600 0.527 0.000 0.961 223 S CA -0.267 58.164 58.200 0.385 0.000 0.953 223 S CB 0.312 63.694 63.200 0.304 0.000 0.800 223 S HN 0.311 nan 8.310 nan 0.000 0.471 224 A N 1.281 124.306 122.820 0.343 0.000 2.269 224 A HA 0.522 4.865 4.320 0.038 0.000 0.302 224 A C -1.028 176.775 177.584 0.365 0.000 1.266 224 A CA -0.339 51.975 52.037 0.462 0.000 0.894 224 A CB 0.053 19.190 19.000 0.228 0.000 1.147 224 A HN 0.506 nan 8.150 nan 0.000 0.537 225 W N 3.009 124.253 121.300 -0.093 0.000 2.291 225 W HA 0.603 5.283 4.660 0.032 0.000 0.312 225 W C -0.765 175.596 176.519 -0.263 0.000 1.061 225 W CA -0.198 56.963 57.345 -0.307 0.000 1.296 225 W CB 1.341 30.461 29.460 -0.566 0.000 1.223 225 W HN 0.370 nan 8.180 nan 0.000 0.421 226 L N 6.470 127.582 121.223 -0.186 0.000 2.424 226 L HA 0.499 4.861 4.340 0.038 0.000 0.258 226 L C -1.642 175.073 176.870 -0.259 0.000 0.995 226 L CA -2.623 52.073 54.840 -0.240 0.000 0.821 226 L CB 2.672 44.453 42.059 -0.464 0.000 1.383 226 L HN 0.114 nan 8.230 nan 0.000 0.410 227 P HA 0.108 nan 4.420 nan 0.000 0.257 227 P C 0.234 177.526 177.300 -0.014 0.000 1.241 227 P CA 0.549 63.622 63.100 -0.045 0.000 0.816 227 P CB 0.626 32.322 31.700 -0.007 0.000 1.150 228 N N -0.191 118.503 118.700 -0.009 0.000 2.258 228 N HA -0.028 4.735 4.740 0.038 0.000 0.183 228 N C 1.623 177.139 175.510 0.010 0.000 1.029 228 N CA 1.496 54.548 53.050 0.004 0.000 0.857 228 N CB -0.879 37.622 38.487 0.023 0.000 1.008 228 N HN 0.038 nan 8.380 nan 0.000 0.433 229 T N 0.537 115.103 114.554 0.021 0.000 2.708 229 T HA -0.094 4.279 4.350 0.038 0.000 0.266 229 T C 0.843 175.599 174.700 0.092 0.000 1.037 229 T CA 1.236 63.329 62.100 -0.011 0.000 1.146 229 T CB -0.297 68.499 68.868 -0.119 0.000 0.865 229 T HN 0.444 nan 8.240 nan 0.000 0.435 230 H N 0.168 119.304 119.070 0.109 0.000 2.503 230 H HA 0.346 4.926 4.556 0.039 0.000 0.296 230 H C 1.694 176.940 175.328 -0.137 0.000 1.097 230 H CA -0.423 55.675 56.048 0.084 0.000 1.055 230 H CB 0.399 30.391 29.762 0.383 0.000 1.580 230 H HN 0.190 nan 8.280 nan 0.000 0.546 231 K N 1.501 121.886 120.400 -0.026 0.000 2.020 231 K HA -0.209 4.134 4.320 0.038 0.000 0.212 231 K C 2.280 178.762 176.600 -0.197 0.000 1.050 231 K CA 1.493 57.724 56.287 -0.094 0.000 0.929 231 K CB -0.037 32.416 32.500 -0.078 0.000 0.714 231 K HN 0.355 nan 8.250 nan 0.000 0.443 232 A N -0.034 122.612 122.820 -0.290 0.000 1.933 232 A HA -0.149 4.193 4.320 0.038 0.000 0.218 232 A C 1.931 179.237 177.584 -0.463 0.000 1.175 232 A CA 1.364 53.172 52.037 -0.382 0.000 0.628 232 A CB -0.779 17.940 19.000 -0.469 0.000 0.814 232 A HN 0.420 nan 8.150 nan 0.000 0.444 233 Y N -0.115 119.906 120.300 -0.464 0.000 2.163 233 Y HA -0.034 4.539 4.550 0.038 0.000 0.288 233 Y C 2.959 178.334 175.900 -0.875 0.000 1.136 233 Y CA 0.467 58.106 58.100 -0.767 0.000 1.147 233 Y CB -1.033 36.573 38.460 -1.423 0.000 0.987 233 Y HN 0.306 nan 8.280 nan 0.000 0.509 234 A N 0.120 122.448 122.820 -0.821 0.000 1.908 234 A HA -0.144 4.198 4.320 0.038 0.000 0.218 234 A C 2.478 180.024 177.584 -0.064 0.000 1.181 234 A CA 2.044 53.792 52.037 -0.481 0.000 0.627 234 A CB -1.239 17.642 19.000 -0.198 0.000 0.818 234 A HN 0.401 nan 8.150 nan 0.000 0.445 235 A N -0.305 122.441 122.820 -0.123 0.000 1.898 235 A HA -0.149 4.193 4.320 0.038 0.000 0.216 235 A C 2.136 179.661 177.584 -0.097 0.000 1.181 235 A CA 1.933 53.928 52.037 -0.069 0.000 0.620 235 A CB -0.454 18.485 19.000 -0.101 0.000 0.819 235 A HN 0.561 nan 8.150 nan 0.000 0.442 236 K N -1.672 118.599 120.400 -0.215 0.000 2.063 236 K HA -0.164 4.179 4.320 0.038 0.000 0.208 236 K C 0.318 176.685 176.600 -0.388 0.000 1.048 236 K CA 1.524 57.590 56.287 -0.367 0.000 0.928 236 K CB -0.217 31.945 32.500 -0.563 0.000 0.713 236 K HN 0.525 nan 8.250 nan 0.000 0.442 237 Y N 1.002 121.349 120.300 0.078 0.000 2.756 237 Y HA 0.162 4.735 4.550 0.037 0.000 0.300 237 Y C 1.279 177.371 175.900 0.319 0.000 1.113 237 Y CA -0.570 57.652 58.100 0.202 0.000 1.291 237 Y CB 0.331 38.956 38.460 0.274 0.000 1.175 237 Y HN -0.023 nan 8.280 nan 0.000 0.534 238 K N 1.073 121.648 120.400 0.292 0.000 2.030 238 K HA -0.210 4.133 4.320 0.038 0.000 0.222 238 K C 1.717 178.421 176.600 0.173 0.000 1.056 238 K CA 1.952 58.386 56.287 0.245 0.000 0.957 238 K CB -0.769 31.798 32.500 0.111 0.000 0.727 238 K HN 0.560 nan 8.250 nan 0.000 0.452 239 G N 0.318 109.201 108.800 0.138 0.000 3.314 239 G HA2 0.025 4.008 3.960 0.038 0.000 0.238 239 G HA3 0.025 4.008 3.960 0.038 0.000 0.238 239 G C 0.751 175.704 174.900 0.089 0.000 1.184 239 G CA -0.208 44.932 45.100 0.066 0.000 0.806 239 G HN 0.344 nan 8.290 nan 0.000 0.536 240 K N -0.267 120.255 120.400 0.203 0.000 2.469 240 K HA 0.249 4.591 4.320 0.038 0.000 0.204 240 K C -0.718 176.066 176.600 0.306 0.000 1.047 240 K CA -0.412 56.021 56.287 0.244 0.000 1.072 240 K CB 0.767 33.453 32.500 0.309 0.000 0.863 240 K HN 0.544 nan 8.250 nan 0.000 0.530 241 Y N -2.339 118.057 120.300 0.160 0.000 2.597 241 Y HA 0.524 5.097 4.550 0.037 0.000 0.340 241 Y C -1.570 174.404 175.900 0.123 0.000 1.097 241 Y CA -1.510 56.667 58.100 0.129 0.000 1.037 241 Y CB 1.226 39.796 38.460 0.182 0.000 1.305 241 Y HN -0.253 nan 8.280 nan 0.000 0.463 242 D N 1.657 122.096 120.400 0.065 0.000 2.217 242 D HA 0.163 4.825 4.640 0.038 0.000 0.243 242 D C -1.433 174.949 176.300 0.136 0.000 1.054 242 D CA -0.166 53.831 54.000 -0.005 0.000 0.838 242 D CB 1.937 42.764 40.800 0.045 0.000 1.162 242 D HN 0.616 nan 8.370 nan 0.000 0.472 243 D N 2.230 122.688 120.400 0.096 0.000 2.456 243 D HA 0.148 4.810 4.640 0.038 0.000 0.219 243 D C 1.009 177.352 176.300 0.071 0.000 1.126 243 D CA -0.395 53.722 54.000 0.196 0.000 0.890 243 D CB 0.430 41.406 40.800 0.292 0.000 1.025 243 D HN 0.443 nan 8.370 nan 0.000 0.511 244 I N 0.682 121.280 120.570 0.047 0.000 3.956 244 I HA 0.493 4.686 4.170 0.038 0.000 0.333 244 I C 0.642 176.740 176.117 -0.032 0.000 1.302 244 I CA -0.327 60.981 61.300 0.012 0.000 1.122 244 I CB 0.759 38.782 38.000 0.038 0.000 1.013 244 I HN 0.226 nan 8.210 nan 0.000 0.405 245 G N 0.115 108.869 108.800 -0.076 0.000 2.632 245 G HA2 0.506 4.488 3.960 0.038 0.000 0.292 245 G HA3 0.506 4.488 3.960 0.038 0.000 0.292 245 G C -1.375 173.376 174.900 -0.248 0.000 1.465 245 G CA -0.399 44.622 45.100 -0.131 0.000 0.824 245 G HN -0.098 nan 8.290 nan 0.000 0.509 246 T N 0.855 115.252 114.554 -0.262 0.000 2.864 246 T HA 0.434 4.807 4.350 0.038 0.000 0.310 246 T C 1.302 175.874 174.700 -0.212 0.000 1.040 246 T CA 0.167 62.100 62.100 -0.279 0.000 0.977 246 T CB 1.197 69.898 68.868 -0.278 0.000 0.976 246 T HN 0.862 nan 8.240 nan 0.000 0.459 247 S N 3.263 118.831 115.700 -0.220 0.000 2.501 247 S HA 0.319 4.811 4.470 0.038 0.000 0.220 247 S C 0.518 174.989 174.600 -0.215 0.000 0.997 247 S CA -0.188 57.762 58.200 -0.417 0.000 0.919 247 S CB 0.163 62.987 63.200 -0.627 0.000 0.778 247 S HN 0.655 nan 8.310 nan 0.000 0.523 248 M N 1.654 121.178 119.600 -0.127 0.000 2.414 248 M HA 0.369 4.872 4.480 0.038 0.000 0.287 248 M C -1.545 174.682 176.300 -0.121 0.000 1.181 248 M CA -0.238 55.001 55.300 -0.102 0.000 0.933 248 M CB 2.207 34.743 32.600 -0.106 0.000 1.732 248 M HN 0.310 nan 8.290 nan 0.000 0.486 249 T N -0.735 113.759 114.554 -0.100 0.000 2.940 249 T HA 0.787 5.159 4.350 0.038 0.000 0.288 249 T C 0.737 175.374 174.700 -0.105 0.000 1.045 249 T CA 0.170 62.214 62.100 -0.093 0.000 1.018 249 T CB 1.710 70.545 68.868 -0.055 0.000 1.151 249 T HN 1.351 nan 8.240 nan 0.000 0.529 250 G N 0.020 108.762 108.800 -0.096 0.000 2.168 250 G HA2 -0.196 3.787 3.960 0.038 0.000 0.257 250 G HA3 -0.196 3.787 3.960 0.038 0.000 0.257 250 G C 0.222 175.056 174.900 -0.109 0.000 0.997 250 G CA 0.279 45.325 45.100 -0.091 0.000 0.708 250 G HN 1.871 nan 8.290 nan 0.000 0.520 251 V N -3.291 116.530 119.914 -0.156 0.000 3.003 251 V HA 0.829 4.971 4.120 0.038 0.000 0.305 251 V C 0.338 176.409 176.094 -0.038 0.000 1.078 251 V CA -0.584 61.630 62.300 -0.143 0.000 1.083 251 V CB 1.570 33.122 31.823 -0.451 0.000 1.039 251 V HN 0.324 nan 8.190 nan 0.000 0.481 252 K N 3.881 124.342 120.400 0.102 0.000 2.480 252 K HA 0.800 5.142 4.320 0.038 0.000 0.258 252 K C -1.111 175.601 176.600 0.188 0.000 0.990 252 K CA -0.956 55.329 56.287 -0.004 0.000 0.857 252 K CB 2.204 34.498 32.500 -0.345 0.000 1.384 252 K HN 0.932 nan 8.250 nan 0.000 0.446 253 M N -0.714 118.877 119.600 -0.015 0.000 2.534 253 M HA 0.731 5.233 4.480 0.038 0.000 0.280 253 M C -0.647 175.458 176.300 -0.325 0.000 1.217 253 M CA -0.588 54.745 55.300 0.055 0.000 0.893 253 M CB 1.031 33.678 32.600 0.080 0.000 1.730 253 M HN 0.750 nan 8.290 nan 0.000 0.483 254 G N 0.920 109.470 108.800 -0.417 0.000 2.336 254 G HA2 0.406 4.388 3.960 0.038 0.000 0.286 254 G HA3 0.406 4.388 3.960 0.038 0.000 0.286 254 G C -2.167 172.459 174.900 -0.457 0.000 1.269 254 G CA -1.123 43.305 45.100 -1.121 0.000 0.873 254 G HN 0.816 nan 8.290 nan 0.000 0.494 255 L N 0.755 121.806 121.223 -0.288 0.000 2.290 255 L HA 0.602 4.964 4.340 0.038 0.000 0.284 255 L C -0.131 176.693 176.870 -0.077 0.000 1.078 255 L CA -0.750 54.032 54.840 -0.098 0.000 0.815 255 L CB 1.253 43.274 42.059 -0.064 0.000 1.162 255 L HN 0.264 nan 8.230 nan 0.000 0.435 256 V N 4.238 124.062 119.914 -0.149 0.000 2.604 256 V HA 0.597 4.740 4.120 0.038 0.000 0.305 256 V C -0.131 175.820 176.094 -0.239 0.000 1.043 256 V CA -0.601 61.542 62.300 -0.262 0.000 0.888 256 V CB 2.442 34.012 31.823 -0.422 0.000 0.995 256 V HN 0.556 nan 8.190 nan 0.000 0.429 257 V N 2.840 122.606 119.914 -0.246 0.000 3.040 257 V HA 0.790 4.932 4.120 0.038 0.000 0.312 257 V C -2.935 172.967 176.094 -0.320 0.000 1.115 257 V CA -2.927 59.224 62.300 -0.249 0.000 0.998 257 V CB 2.211 33.926 31.823 -0.180 0.000 1.042 257 V HN 0.654 nan 8.190 nan 0.000 0.433 258 P HA 0.247 nan 4.420 nan 0.000 0.269 258 P C 0.272 177.287 177.300 -0.475 0.000 1.209 258 P CA 0.130 62.902 63.100 -0.547 0.000 0.776 258 P CB 0.438 31.346 31.700 -1.320 0.000 0.876 259 Q N 1.343 120.985 119.800 -0.263 0.000 2.226 259 Q HA -0.197 4.166 4.340 0.038 0.000 0.204 259 Q C 1.558 177.501 176.000 -0.096 0.000 0.975 259 Q CA 1.467 57.195 55.803 -0.126 0.000 0.866 259 Q CB -0.620 28.107 28.738 -0.017 0.000 0.915 259 Q HN 0.649 nan 8.270 nan 0.000 0.440 260 Y N -1.405 118.854 120.300 -0.068 0.000 2.569 260 Y HA 0.006 4.582 4.550 0.043 0.000 0.293 260 Y C 0.829 176.685 175.900 -0.073 0.000 1.144 260 Y CA 0.214 58.260 58.100 -0.090 0.000 1.321 260 Y CB -0.561 37.801 38.460 -0.162 0.000 0.982 260 Y HN -0.054 nan 8.280 nan 0.000 0.558 261 M N 1.694 121.255 119.600 -0.065 0.000 3.436 261 M HA 0.120 4.622 4.480 0.038 0.000 0.240 261 M C 0.726 177.020 176.300 -0.011 0.000 1.469 261 M CA 0.101 55.397 55.300 -0.007 0.000 1.622 261 M CB 0.377 32.929 32.600 -0.081 0.000 1.098 261 M HN 0.034 nan 8.290 nan 0.000 0.568 262 K N 0.996 121.410 120.400 0.023 0.000 2.097 262 K HA -0.108 4.235 4.320 0.038 0.000 0.206 262 K C 0.976 177.582 176.600 0.011 0.000 1.049 262 K CA 1.626 57.922 56.287 0.015 0.000 0.933 262 K CB -0.041 32.475 32.500 0.026 0.000 0.717 262 K HN 0.544 nan 8.250 nan 0.000 0.442 263 N N -0.545 118.164 118.700 0.015 0.000 2.398 263 N HA 0.018 4.780 4.740 0.038 0.000 0.188 263 N C -0.975 174.543 175.510 0.012 0.000 1.122 263 N CA -0.073 52.986 53.050 0.015 0.000 0.866 263 N CB 0.681 39.179 38.487 0.018 0.000 0.970 263 N HN -0.145 nan 8.380 nan 0.000 0.462 264 V N 1.670 121.587 119.914 0.005 0.000 2.311 264 V HA 0.253 4.396 4.120 0.038 0.000 0.275 264 V C 0.071 176.157 176.094 -0.014 0.000 1.022 264 V CA -0.452 61.847 62.300 -0.001 0.000 0.830 264 V CB 1.102 32.925 31.823 -0.001 0.000 1.012 264 V HN 0.265 nan 8.190 nan 0.000 0.452 265 N N 1.932 120.627 118.700 -0.009 0.000 2.211 265 N HA 0.092 4.854 4.740 0.038 0.000 0.216 265 N C 0.448 175.953 175.510 -0.009 0.000 1.240 265 N CA 0.135 53.181 53.050 -0.006 0.000 0.895 265 N CB 1.557 40.047 38.487 0.005 0.000 1.102 265 N HN 0.585 nan 8.380 nan 0.000 0.498 266 S N -0.164 115.522 115.700 -0.023 0.000 2.599 266 S HA 0.508 5.001 4.470 0.038 0.000 0.287 266 S C 1.006 175.536 174.600 -0.117 0.000 1.105 266 S CA -0.617 57.557 58.200 -0.043 0.000 0.899 266 S CB 1.140 64.334 63.200 -0.009 0.000 1.100 266 S HN 0.021 nan 8.310 nan 0.000 0.482 267 I N 2.384 122.813 120.570 -0.235 0.000 2.567 267 I HA -0.091 4.101 4.170 0.038 0.000 0.257 267 I C 2.070 177.947 176.117 -0.401 0.000 1.184 267 I CA 0.832 61.844 61.300 -0.481 0.000 1.451 267 I CB -0.187 37.212 38.000 -1.001 0.000 1.089 267 I HN 0.682 nan 8.210 nan 0.000 0.441 268 E N 0.904 121.010 120.200 -0.157 0.000 2.153 268 E HA -0.218 4.155 4.350 0.038 0.000 0.194 268 E C 1.397 178.001 176.600 0.007 0.000 0.988 268 E CA 1.070 57.489 56.400 0.033 0.000 0.811 268 E CB -0.282 29.478 29.700 0.099 0.000 0.746 268 E HN 0.539 nan 8.360 nan 0.000 0.466 269 D N 0.524 120.912 120.400 -0.020 0.000 2.310 269 D HA -0.085 4.578 4.640 0.038 0.000 0.212 269 D C 1.907 178.229 176.300 0.036 0.000 0.965 269 D CA 0.476 54.483 54.000 0.011 0.000 0.879 269 D CB 0.022 40.826 40.800 0.007 0.000 0.921 269 D HN 0.244 nan 8.370 nan 0.000 0.510 270 L N 0.215 121.431 121.223 -0.011 0.000 2.418 270 L HA 0.020 4.383 4.340 0.038 0.000 0.218 270 L C 2.163 179.115 176.870 0.137 0.000 1.125 270 L CA 0.427 55.298 54.840 0.052 0.000 0.835 270 L CB -0.105 41.789 42.059 -0.275 0.000 0.953 270 L HN -0.108 nan 8.230 nan 0.000 0.454 271 K N 0.791 121.233 120.400 0.070 0.000 2.147 271 K HA -0.081 4.262 4.320 0.038 0.000 0.205 271 K C 0.872 177.557 176.600 0.142 0.000 1.049 271 K CA 0.783 57.138 56.287 0.113 0.000 0.936 271 K CB 0.008 32.562 32.500 0.091 0.000 0.722 271 K HN 0.302 nan 8.250 nan 0.000 0.446 272 K N 0.000 120.472 120.400 0.120 0.000 2.780 272 K HA 0.000 4.343 4.320 0.038 0.000 0.191 272 K CA 0.000 56.346 56.287 0.098 0.000 0.838 272 K CB 0.000 32.546 32.500 0.076 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543