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 2a9v_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKIYVVDNGG QWTHREWRVL RELGVDTKIV PNDIDSSELD GLDGLVLSGG DATA SEQUENCE APNIDEELDK LGSVGKYIDD HNYPILGICV GAQFIALHFG ASVVKAKHPE DATA SEQUENCE FGKTKVSVXH SENIFGGLPS EITVWENHND EIINLPDDFT LAASSATCQV DATA SEQUENCE QGFYHKTRPI YATQFHPEVE HTQYGRDIFR NFIGICASYR EIQKEN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.839 176.870 -0.051 0.000 1.165 2 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 2 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 3 K N 4.117 124.470 120.400 -0.078 0.000 2.268 3 K HA 0.638 4.965 4.320 0.013 0.000 0.276 3 K C -1.044 175.483 176.600 -0.122 0.000 1.080 3 K CA -0.264 55.981 56.287 -0.069 0.000 0.910 3 K CB 0.945 33.348 32.500 -0.162 0.000 1.163 3 K HN 0.397 nan 8.250 nan 0.000 0.465 4 I N 4.231 124.822 120.570 0.036 0.000 2.448 4 I HA 0.219 4.397 4.170 0.013 0.000 0.281 4 I C -0.764 175.522 176.117 0.281 0.000 1.027 4 I CA -1.002 60.337 61.300 0.064 0.000 1.111 4 I CB 0.586 38.644 38.000 0.095 0.000 1.236 4 I HN 0.341 nan 8.210 nan 0.000 0.452 5 Y N 4.840 125.119 120.300 -0.036 0.000 2.354 5 Y HA 0.473 5.022 4.550 -0.000 0.000 0.322 5 Y C 0.347 176.276 175.900 0.048 0.000 1.253 5 Y CA -1.288 56.815 58.100 0.006 0.000 1.272 5 Y CB 1.607 40.040 38.460 -0.046 0.000 1.255 5 Y HN 0.142 nan 8.280 nan 0.000 0.500 6 V N 3.377 123.404 119.914 0.188 0.000 2.370 6 V HA 0.286 4.413 4.120 0.013 0.000 0.283 6 V C -0.381 175.772 176.094 0.099 0.000 1.023 6 V CA -1.048 61.339 62.300 0.145 0.000 0.857 6 V CB 1.198 33.111 31.823 0.151 0.000 0.985 6 V HN 0.452 nan 8.190 nan 0.000 0.443 7 V N 3.880 123.863 119.914 0.115 0.000 2.455 7 V HA 0.169 4.296 4.120 0.013 0.000 0.273 7 V C 0.237 176.410 176.094 0.131 0.000 1.045 7 V CA -0.228 62.144 62.300 0.121 0.000 0.976 7 V CB 1.327 33.258 31.823 0.180 0.000 0.993 7 V HN 0.947 nan 8.190 nan 0.000 0.475 8 D N 4.618 125.081 120.400 0.106 0.000 2.339 8 D HA 0.106 4.754 4.640 0.013 0.000 0.241 8 D C 0.455 176.842 176.300 0.145 0.000 1.183 8 D CA -0.098 53.964 54.000 0.104 0.000 0.859 8 D CB 0.485 41.318 40.800 0.055 0.000 1.067 8 D HN 0.439 nan 8.370 nan 0.000 0.484 9 N N 3.107 121.902 118.700 0.157 0.000 2.376 9 N HA 0.247 4.995 4.740 0.013 0.000 0.249 9 N C 0.617 176.211 175.510 0.140 0.000 1.140 9 N CA 0.137 53.292 53.050 0.175 0.000 0.870 9 N CB 0.898 39.482 38.487 0.163 0.000 1.124 9 N HN 0.675 nan 8.380 nan 0.000 0.505 10 G N -0.221 108.660 108.800 0.135 0.000 2.203 10 G HA2 -0.184 3.783 3.960 0.013 0.000 0.231 10 G HA3 -0.184 3.783 3.960 0.013 0.000 0.231 10 G C 0.457 175.442 174.900 0.142 0.000 1.058 10 G CA -0.260 44.918 45.100 0.131 0.000 0.781 10 G HN 0.539 nan 8.290 nan 0.000 0.496 11 G N -1.077 107.815 108.800 0.153 0.000 2.634 11 G HA2 0.518 4.486 3.960 0.013 0.000 0.255 11 G HA3 0.518 4.486 3.960 0.013 0.000 0.255 11 G C 0.324 175.323 174.900 0.164 0.000 1.205 11 G CA 0.353 45.551 45.100 0.164 0.000 0.884 11 G HN 0.747 nan 8.290 nan 0.000 0.549 12 Q N 0.014 119.885 119.800 0.119 0.000 2.395 12 Q HA -0.015 4.332 4.340 0.013 0.000 0.271 12 Q C 1.443 177.447 176.000 0.006 0.000 1.026 12 Q CA -0.469 55.370 55.803 0.060 0.000 0.900 12 Q CB 0.327 29.024 28.738 -0.068 0.000 1.266 12 Q HN 0.758 nan 8.270 nan 0.000 0.430 13 W N 3.884 125.139 121.300 -0.075 0.000 2.424 13 W HA -0.149 4.516 4.660 0.008 0.000 0.264 13 W C 0.905 177.098 176.519 -0.543 0.000 1.229 13 W CA 1.427 58.628 57.345 -0.240 0.000 1.208 13 W CB -1.098 28.267 29.460 -0.158 0.000 1.127 13 W HN 0.709 nan 8.180 nan 0.000 0.588 14 T N -2.315 111.690 114.554 -0.915 0.000 3.055 14 T HA -0.089 4.268 4.350 0.013 0.000 0.265 14 T C 0.393 174.848 174.700 -0.409 0.000 1.111 14 T CA 1.127 62.702 62.100 -0.875 0.000 1.118 14 T CB -1.039 67.283 68.868 -0.910 0.000 0.909 14 T HN 0.492 nan 8.240 nan 0.000 0.501 15 H N 0.973 119.957 119.070 -0.144 0.000 2.750 15 H HA -0.129 4.439 4.556 0.020 0.000 0.327 15 H C 1.189 176.549 175.328 0.053 0.000 1.199 15 H CA -0.029 56.008 56.048 -0.018 0.000 1.149 15 H CB -1.208 28.523 29.762 -0.053 0.000 1.543 15 H HN 0.390 nan 8.280 nan 0.000 0.427 16 R N 0.793 121.335 120.500 0.070 0.000 2.092 16 R HA -0.117 4.231 4.340 0.013 0.000 0.231 16 R C 1.954 178.238 176.300 -0.026 0.000 1.119 16 R CA 1.660 57.756 56.100 -0.006 0.000 0.970 16 R CB 0.024 30.282 30.300 -0.069 0.000 0.864 16 R HN 0.502 nan 8.270 nan 0.000 0.440 17 E N -0.217 120.019 120.200 0.059 0.000 2.038 17 E HA -0.248 4.109 4.350 0.013 0.000 0.195 17 E C 1.472 178.079 176.600 0.011 0.000 1.000 17 E CA 1.642 58.068 56.400 0.042 0.000 0.803 17 E CB -0.296 29.537 29.700 0.221 0.000 0.750 17 E HN 0.406 nan 8.360 nan 0.000 0.448 18 W N 1.722 122.992 121.300 -0.051 0.000 2.335 18 W HA -0.212 4.451 4.660 0.004 0.000 0.311 18 W C 2.441 178.904 176.519 -0.093 0.000 1.213 18 W CA 2.016 59.324 57.345 -0.063 0.000 1.274 18 W CB -0.077 29.341 29.460 -0.071 0.000 1.148 18 W HN -0.096 nan 8.180 nan 0.000 0.498 19 R N -0.006 120.560 120.500 0.111 0.000 2.081 19 R HA -0.180 4.168 4.340 0.013 0.000 0.235 19 R C 1.951 178.053 176.300 -0.331 0.000 1.131 19 R CA 2.286 58.297 56.100 -0.148 0.000 0.960 19 R CB -0.729 29.614 30.300 0.072 0.000 0.856 19 R HN 0.206 nan 8.270 nan 0.000 0.436 20 V N 1.368 121.069 119.914 -0.354 0.000 2.295 20 V HA -0.262 3.866 4.120 0.013 0.000 0.246 20 V C 2.406 178.258 176.094 -0.403 0.000 1.049 20 V CA 1.788 63.818 62.300 -0.450 0.000 1.024 20 V CB -0.464 30.875 31.823 -0.806 0.000 0.648 20 V HN 0.346 nan 8.190 nan 0.000 0.447 21 L N -0.721 120.264 121.223 -0.395 0.000 2.013 21 L HA -0.209 4.138 4.340 0.013 0.000 0.212 21 L C 2.890 179.570 176.870 -0.317 0.000 1.073 21 L CA 1.604 56.295 54.840 -0.249 0.000 0.753 21 L CB -0.668 41.300 42.059 -0.152 0.000 0.890 21 L HN 0.227 nan 8.230 nan 0.000 0.432 22 R N 0.353 120.538 120.500 -0.524 0.000 2.091 22 R HA -0.169 4.179 4.340 0.013 0.000 0.238 22 R C 2.069 178.171 176.300 -0.329 0.000 1.136 22 R CA 1.494 57.267 56.100 -0.545 0.000 0.959 22 R CB -0.360 29.375 30.300 -0.941 0.000 0.856 22 R HN 0.524 nan 8.270 nan 0.000 0.437 23 E N 0.124 120.150 120.200 -0.290 0.000 2.208 23 E HA -0.075 4.282 4.350 0.013 0.000 0.193 23 E C 1.420 177.934 176.600 -0.144 0.000 0.988 23 E CA 0.523 56.809 56.400 -0.191 0.000 0.828 23 E CB 0.069 29.664 29.700 -0.175 0.000 0.763 23 E HN 0.245 nan 8.360 nan 0.000 0.478 24 L N -0.260 120.875 121.223 -0.147 0.000 2.629 24 L HA 0.199 4.547 4.340 0.013 0.000 0.230 24 L C 1.024 177.843 176.870 -0.085 0.000 1.151 24 L CA 0.154 54.938 54.840 -0.093 0.000 0.924 24 L CB 0.201 42.222 42.059 -0.062 0.000 1.137 24 L HN 0.243 nan 8.230 nan 0.000 0.457 25 G N -0.025 108.710 108.800 -0.108 0.000 2.132 25 G HA2 -0.223 3.745 3.960 0.013 0.000 0.234 25 G HA3 -0.223 3.745 3.960 0.013 0.000 0.234 25 G C 0.036 174.884 174.900 -0.086 0.000 0.989 25 G CA -0.074 44.972 45.100 -0.089 0.000 0.676 25 G HN 0.108 nan 8.290 nan 0.000 0.522 26 V N 0.676 120.524 119.914 -0.109 0.000 2.539 26 V HA 0.512 4.640 4.120 0.013 0.000 0.292 26 V C 0.299 176.337 176.094 -0.093 0.000 1.045 26 V CA -0.536 61.713 62.300 -0.085 0.000 0.945 26 V CB 1.865 33.648 31.823 -0.066 0.000 0.993 26 V HN 0.326 nan 8.190 nan 0.000 0.464 27 D N 2.792 123.172 120.400 -0.032 0.000 2.352 27 D HA 0.279 4.927 4.640 0.013 0.000 0.245 27 D C -0.258 176.094 176.300 0.087 0.000 1.224 27 D CA 0.429 54.440 54.000 0.018 0.000 0.879 27 D CB 0.816 41.646 40.800 0.050 0.000 1.057 27 D HN 0.637 nan 8.370 nan 0.000 0.491 28 T N 3.479 118.046 114.554 0.023 0.000 2.916 28 T HA 0.497 4.854 4.350 0.013 0.000 0.298 28 T C -1.132 173.599 174.700 0.052 0.000 1.031 28 T CA -0.825 61.297 62.100 0.036 0.000 0.993 28 T CB 0.809 69.605 68.868 -0.120 0.000 1.045 28 T HN 0.134 nan 8.240 nan 0.000 0.454 29 K N 3.738 123.944 120.400 -0.323 0.000 2.385 29 K HA 0.563 4.891 4.320 0.013 0.000 0.248 29 K C -0.659 175.760 176.600 -0.301 0.000 0.955 29 K CA -0.739 55.308 56.287 -0.401 0.000 0.816 29 K CB 2.145 34.076 32.500 -0.948 0.000 1.250 29 K HN 0.618 nan 8.250 nan 0.000 0.434 30 I N 1.915 122.328 120.570 -0.262 0.000 2.365 30 I HA 0.249 4.426 4.170 0.013 0.000 0.291 30 I C 0.318 176.323 176.117 -0.187 0.000 1.004 30 I CA -0.931 60.238 61.300 -0.219 0.000 1.311 30 I CB 1.318 39.088 38.000 -0.384 0.000 1.401 30 I HN 0.233 nan 8.210 nan 0.000 0.491 31 V N 4.260 124.122 119.914 -0.086 0.000 2.960 31 V HA 0.717 4.845 4.120 0.013 0.000 0.315 31 V C -2.690 173.407 176.094 0.006 0.000 1.087 31 V CA -2.413 59.864 62.300 -0.039 0.000 0.982 31 V CB 1.576 33.401 31.823 0.003 0.000 1.039 31 V HN 0.474 nan 8.190 nan 0.000 0.437 32 P HA 0.239 nan 4.420 nan 0.000 0.274 32 P C -0.128 177.249 177.300 0.127 0.000 1.237 32 P CA -0.167 62.974 63.100 0.068 0.000 0.793 32 P CB 0.522 32.257 31.700 0.060 0.000 0.977 33 N N 0.512 119.313 118.700 0.168 0.000 2.434 33 N HA -0.089 4.658 4.740 0.013 0.000 0.196 33 N C -0.041 175.622 175.510 0.257 0.000 1.183 33 N CA 0.249 53.458 53.050 0.265 0.000 0.849 33 N CB -0.801 37.832 38.487 0.245 0.000 0.992 33 N HN 0.319 nan 8.380 nan 0.000 0.460 34 D N -1.057 119.465 120.400 0.203 0.000 2.535 34 D HA 0.144 4.792 4.640 0.013 0.000 0.229 34 D C 0.298 176.709 176.300 0.185 0.000 1.238 34 D CA -0.658 53.442 54.000 0.167 0.000 0.824 34 D CB -0.430 40.422 40.800 0.087 0.000 1.045 34 D HN 0.288 nan 8.370 nan 0.000 0.500 35 I N 0.756 121.452 120.570 0.211 0.000 2.836 35 I HA -0.017 4.161 4.170 0.013 0.000 0.285 35 I C 0.410 176.642 176.117 0.192 0.000 1.174 35 I CA -0.051 61.330 61.300 0.134 0.000 1.405 35 I CB 0.661 38.687 38.000 0.043 0.000 1.385 35 I HN -0.070 nan 8.210 nan 0.000 0.594 36 D N 4.482 124.959 120.400 0.129 0.000 2.487 36 D HA -0.091 4.557 4.640 0.013 0.000 0.243 36 D C 0.971 177.370 176.300 0.166 0.000 1.154 36 D CA 0.424 54.509 54.000 0.142 0.000 0.876 36 D CB 1.313 42.167 40.800 0.090 0.000 1.161 36 D HN 0.631 nan 8.370 nan 0.000 0.478 37 S N 2.284 118.151 115.700 0.279 0.000 2.383 37 S HA -0.213 4.265 4.470 0.013 0.000 0.229 37 S C 2.069 176.828 174.600 0.265 0.000 1.030 37 S CA 1.896 60.306 58.200 0.351 0.000 1.002 37 S CB -0.049 63.383 63.200 0.388 0.000 0.829 37 S HN 0.645 nan 8.310 nan 0.000 0.467 38 S N 1.002 116.808 115.700 0.177 0.000 2.419 38 S HA -0.059 4.418 4.470 0.013 0.000 0.235 38 S C 1.546 176.207 174.600 0.101 0.000 1.019 38 S CA 0.930 59.219 58.200 0.148 0.000 0.982 38 S CB -0.562 62.693 63.200 0.092 0.000 0.789 38 S HN 0.557 nan 8.310 nan 0.000 0.490 39 E N 1.182 121.420 120.200 0.062 0.000 2.409 39 E HA 0.034 4.392 4.350 0.013 0.000 0.198 39 E C 1.444 178.019 176.600 -0.041 0.000 1.024 39 E CA 0.667 57.081 56.400 0.022 0.000 0.861 39 E CB -0.217 29.500 29.700 0.029 0.000 0.788 39 E HN 0.655 nan 8.360 nan 0.000 0.521 40 L N 0.874 122.043 121.223 -0.091 0.000 2.640 40 L HA 0.131 4.478 4.340 0.013 0.000 0.230 40 L C 0.101 176.809 176.870 -0.269 0.000 1.123 40 L CA -0.305 54.379 54.840 -0.260 0.000 0.900 40 L CB 0.065 41.885 42.059 -0.398 0.000 1.146 40 L HN -0.226 nan 8.230 nan 0.000 0.484 41 D N 1.424 121.813 120.400 -0.017 0.000 2.414 41 D HA 0.265 4.913 4.640 0.013 0.000 0.242 41 D C 1.277 177.595 176.300 0.030 0.000 1.129 41 D CA 1.186 55.259 54.000 0.123 0.000 0.885 41 D CB 1.153 42.050 40.800 0.162 0.000 1.198 41 D HN 0.242 nan 8.370 nan 0.000 0.437 42 G N 1.065 109.919 108.800 0.090 0.000 2.147 42 G HA2 -0.247 3.720 3.960 0.013 0.000 0.244 42 G HA3 -0.247 3.720 3.960 0.013 0.000 0.244 42 G C 0.197 175.019 174.900 -0.130 0.000 1.005 42 G CA -0.024 45.080 45.100 0.008 0.000 0.713 42 G HN 0.409 nan 8.290 nan 0.000 0.515 43 L N -0.499 120.572 121.223 -0.252 0.000 2.431 43 L HA 0.497 4.845 4.340 0.013 0.000 0.260 43 L C 0.882 177.417 176.870 -0.558 0.000 1.098 43 L CA -0.878 53.636 54.840 -0.543 0.000 0.800 43 L CB 0.635 42.193 42.059 -0.835 0.000 1.210 43 L HN -0.074 nan 8.230 nan 0.000 0.465 44 D N 0.185 120.290 120.400 -0.493 0.000 2.360 44 D HA 0.253 4.900 4.640 0.013 0.000 0.210 44 D C 0.489 176.512 176.300 -0.461 0.000 1.047 44 D CA 0.412 54.209 54.000 -0.337 0.000 0.854 44 D CB 1.254 41.942 40.800 -0.186 0.000 0.936 44 D HN 0.676 nan 8.370 nan 0.000 0.514 45 G N 0.108 108.487 108.800 -0.702 0.000 2.328 45 G HA2 0.400 4.368 3.960 0.013 0.000 0.295 45 G HA3 0.400 4.368 3.960 0.013 0.000 0.295 45 G C -2.424 172.328 174.900 -0.246 0.000 1.413 45 G CA -0.722 44.125 45.100 -0.421 0.000 0.817 45 G HN -0.000 nan 8.290 nan 0.000 0.546 46 L N 0.004 121.312 121.223 0.142 0.000 2.464 46 L HA 0.737 5.084 4.340 0.013 0.000 0.266 46 L C -0.635 176.353 176.870 0.196 0.000 0.965 46 L CA -0.771 54.168 54.840 0.164 0.000 0.833 46 L CB 2.148 44.337 42.059 0.217 0.000 1.296 46 L HN 0.542 nan 8.230 nan 0.000 0.405 47 V N 5.374 125.371 119.914 0.137 0.000 2.398 47 V HA 0.451 4.579 4.120 0.013 0.000 0.286 47 V C -0.091 176.047 176.094 0.073 0.000 1.026 47 V CA -0.614 61.701 62.300 0.024 0.000 0.868 47 V CB 1.641 33.502 31.823 0.064 0.000 0.982 47 V HN 0.507 nan 8.190 nan 0.000 0.443 48 L N 5.154 126.403 121.223 0.045 0.000 2.261 48 L HA 0.404 4.751 4.340 0.013 0.000 0.289 48 L C 0.894 177.802 176.870 0.064 0.000 1.059 48 L CA -0.009 54.892 54.840 0.103 0.000 0.816 48 L CB 1.180 43.325 42.059 0.143 0.000 1.191 48 L HN 0.813 nan 8.230 nan 0.000 0.431 49 S N 2.389 118.149 115.700 0.099 0.000 2.600 49 S HA 0.463 4.941 4.470 0.013 0.000 0.265 49 S C 0.595 175.236 174.600 0.067 0.000 1.325 49 S CA -0.237 58.020 58.200 0.095 0.000 1.002 49 S CB 1.468 64.747 63.200 0.131 0.000 0.921 49 S HN 0.620 nan 8.310 nan 0.000 0.554 50 G N -0.183 108.672 108.800 0.092 0.000 2.611 50 G HA2 0.583 4.551 3.960 0.013 0.000 0.273 50 G HA3 0.583 4.551 3.960 0.013 0.000 0.273 50 G C 0.380 175.368 174.900 0.146 0.000 1.305 50 G CA -0.345 44.822 45.100 0.112 0.000 1.010 50 G HN 1.307 nan 8.290 nan 0.000 0.509 51 G N -1.481 107.413 108.800 0.158 0.000 2.929 51 G HA2 0.641 4.609 3.960 0.013 0.000 0.123 51 G HA3 0.641 4.609 3.960 0.013 0.000 0.123 51 G C -0.081 174.910 174.900 0.153 0.000 1.212 51 G CA 0.417 45.602 45.100 0.141 0.000 1.238 51 G HN 1.370 nan 8.290 nan 0.000 0.617 52 A N 1.008 123.901 122.820 0.122 0.000 2.448 52 A HA 0.561 4.889 4.320 0.013 0.000 0.239 52 A C -0.750 176.923 177.584 0.148 0.000 1.080 52 A CA -0.065 52.051 52.037 0.131 0.000 0.779 52 A CB 0.138 19.202 19.000 0.106 0.000 1.026 52 A HN 0.358 nan 8.150 nan 0.000 0.499 53 P HA -0.016 nan 4.420 nan 0.000 0.237 53 P C -0.351 177.044 177.300 0.159 0.000 1.178 53 P CA 0.726 63.955 63.100 0.216 0.000 0.766 53 P CB 0.055 31.957 31.700 0.337 0.000 0.876 54 N N 0.238 119.010 118.700 0.121 0.000 2.407 54 N HA 0.163 4.910 4.740 0.013 0.000 0.277 54 N C 0.789 176.335 175.510 0.061 0.000 0.995 54 N CA -0.547 52.557 53.050 0.091 0.000 0.903 54 N CB 2.230 40.770 38.487 0.088 0.000 1.218 54 N HN -0.089 nan 8.380 nan 0.000 0.487 55 I N 1.767 122.361 120.570 0.041 0.000 2.361 55 I HA -0.246 3.931 4.170 0.013 0.000 0.251 55 I C 1.459 177.618 176.117 0.070 0.000 1.133 55 I CA 1.412 62.721 61.300 0.015 0.000 1.413 55 I CB 0.174 38.177 38.000 0.005 0.000 1.073 55 I HN 0.488 nan 8.210 nan 0.000 0.424 56 D N 0.503 120.948 120.400 0.074 0.000 2.271 56 D HA -0.274 4.374 4.640 0.013 0.000 0.207 56 D C 1.524 177.876 176.300 0.086 0.000 0.983 56 D CA 1.299 55.347 54.000 0.080 0.000 0.878 56 D CB -0.580 40.259 40.800 0.065 0.000 0.920 56 D HN 0.592 nan 8.370 nan 0.000 0.479 57 E N 0.423 120.674 120.200 0.085 0.000 2.107 57 E HA -0.085 4.273 4.350 0.013 0.000 0.191 57 E C 1.373 178.040 176.600 0.111 0.000 0.982 57 E CA 0.658 57.111 56.400 0.088 0.000 0.809 57 E CB 0.052 29.801 29.700 0.082 0.000 0.756 57 E HN 0.295 nan 8.360 nan 0.000 0.459 58 E N 0.411 120.698 120.200 0.144 0.000 2.501 58 E HA 0.035 4.392 4.350 0.013 0.000 0.201 58 E C 1.534 178.332 176.600 0.331 0.000 1.016 58 E CA -0.133 56.405 56.400 0.231 0.000 0.920 58 E CB 0.445 30.313 29.700 0.281 0.000 1.023 58 E HN 0.093 nan 8.360 nan 0.000 0.474 59 L N 2.371 123.745 121.223 0.252 0.000 2.265 59 L HA -0.137 4.210 4.340 0.013 0.000 0.215 59 L C 1.606 178.552 176.870 0.127 0.000 1.117 59 L CA 1.663 56.661 54.840 0.263 0.000 0.782 59 L CB -0.232 41.934 42.059 0.177 0.000 0.914 59 L HN 0.044 nan 8.230 nan 0.000 0.441 60 D N -1.645 118.806 120.400 0.086 0.000 2.378 60 D HA -0.170 4.477 4.640 0.013 0.000 0.227 60 D C 1.195 177.478 176.300 -0.028 0.000 1.012 60 D CA 0.597 54.611 54.000 0.025 0.000 0.905 60 D CB -0.129 40.689 40.800 0.030 0.000 0.895 60 D HN 0.266 nan 8.370 nan 0.000 0.532 61 K N -0.055 120.320 120.400 -0.042 0.000 2.374 61 K HA 0.100 4.428 4.320 0.013 0.000 0.196 61 K C 1.764 178.074 176.600 -0.483 0.000 1.023 61 K CA -0.354 55.835 56.287 -0.164 0.000 1.103 61 K CB 0.148 32.629 32.500 -0.032 0.000 0.848 61 K HN 0.124 nan 8.250 nan 0.000 0.528 62 L N 1.506 122.399 121.223 -0.550 0.000 2.013 62 L HA -0.137 4.211 4.340 0.013 0.000 0.212 62 L C 1.971 178.554 176.870 -0.477 0.000 1.073 62 L CA 2.280 56.691 54.840 -0.715 0.000 0.753 62 L CB -1.110 40.783 42.059 -0.276 0.000 0.890 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 G N -2.104 106.516 108.800 -0.299 0.000 2.418 63 G HA2 -0.297 3.671 3.960 0.013 0.000 0.217 63 G HA3 -0.297 3.671 3.960 0.013 0.000 0.217 63 G C 1.704 176.407 174.900 -0.329 0.000 1.158 63 G CA 0.985 45.943 45.100 -0.236 0.000 0.771 63 G HN 0.508 nan 8.290 nan 0.000 0.545 64 S N -0.295 115.175 115.700 -0.383 0.000 2.348 64 S HA -0.110 4.368 4.470 0.013 0.000 0.221 64 S C 2.489 176.491 174.600 -0.996 0.000 1.033 64 S CA 1.626 59.501 58.200 -0.541 0.000 1.010 64 S CB -0.367 62.603 63.200 -0.383 0.000 0.891 64 S HN 0.102 nan 8.310 nan 0.000 0.442 65 V N 1.556 120.980 119.914 -0.818 0.000 2.515 65 V HA -0.033 4.094 4.120 0.013 0.000 0.250 65 V C 2.692 178.453 176.094 -0.554 0.000 1.058 65 V CA 1.731 63.618 62.300 -0.689 0.000 1.064 65 V CB -1.418 30.165 31.823 -0.400 0.000 0.675 65 V HN 0.649 nan 8.190 nan 0.000 0.461 66 G N -0.721 107.718 108.800 -0.603 0.000 2.443 66 G HA2 -0.263 3.705 3.960 0.013 0.000 0.219 66 G HA3 -0.263 3.705 3.960 0.013 0.000 0.219 66 G C 1.635 176.183 174.900 -0.587 0.000 1.131 66 G CA 0.834 45.440 45.100 -0.823 0.000 0.775 66 G HN 0.485 nan 8.290 nan 0.000 0.547 67 K N -0.712 119.441 120.400 -0.412 0.000 2.155 67 K HA -0.036 4.292 4.320 0.013 0.000 0.203 67 K C 2.112 178.668 176.600 -0.073 0.000 1.052 67 K CA 0.615 56.764 56.287 -0.230 0.000 0.948 67 K CB -0.148 32.231 32.500 -0.202 0.000 0.728 67 K HN 0.336 nan 8.250 nan 0.000 0.448 68 Y N 0.834 121.108 120.300 -0.043 0.000 2.224 68 Y HA -0.154 4.410 4.550 0.022 0.000 0.289 68 Y C 1.940 177.900 175.900 0.101 0.000 1.146 68 Y CA 0.606 58.777 58.100 0.119 0.000 1.182 68 Y CB -0.554 37.977 38.460 0.118 0.000 0.983 68 Y HN 0.031 nan 8.280 nan 0.000 0.524 69 I N -0.253 120.360 120.570 0.073 0.000 2.286 69 I HA -0.231 3.947 4.170 0.013 0.000 0.245 69 I C 1.791 177.901 176.117 -0.011 0.000 1.104 69 I CA 1.397 62.714 61.300 0.028 0.000 1.397 69 I CB -0.289 37.679 38.000 -0.053 0.000 1.072 69 I HN 0.045 nan 8.210 nan 0.000 0.417 70 D N 0.722 121.081 120.400 -0.068 0.000 2.178 70 D HA -0.150 4.498 4.640 0.013 0.000 0.202 70 D C 1.584 177.804 176.300 -0.133 0.000 0.974 70 D CA 1.135 55.104 54.000 -0.052 0.000 0.841 70 D CB -0.253 40.529 40.800 -0.031 0.000 0.953 70 D HN 0.274 nan 8.370 nan 0.000 0.478 71 D N -0.780 119.474 120.400 -0.243 0.000 2.347 71 D HA 0.007 4.655 4.640 0.013 0.000 0.213 71 D C -0.079 175.783 176.300 -0.731 0.000 0.985 71 D CA 0.538 54.240 54.000 -0.497 0.000 0.879 71 D CB 0.193 40.599 40.800 -0.656 0.000 0.919 71 D HN 0.375 nan 8.370 nan 0.000 0.526 72 H N -1.245 117.704 119.070 -0.201 0.000 2.759 72 H HA 0.344 4.910 4.556 0.016 0.000 0.354 72 H C 0.003 175.054 175.328 -0.461 0.000 1.074 72 H CA -0.558 55.209 56.048 -0.469 0.000 1.226 72 H CB 1.267 30.506 29.762 -0.872 0.000 1.648 72 H HN -0.235 nan 8.280 nan 0.000 0.529 73 N N 0.895 119.429 118.700 -0.277 0.000 2.299 73 N HA -0.016 4.731 4.740 0.013 0.000 0.187 73 N C -0.401 174.950 175.510 -0.265 0.000 1.099 73 N CA -0.202 52.777 53.050 -0.119 0.000 0.867 73 N CB 0.392 38.938 38.487 0.099 0.000 0.974 73 N HN 0.442 nan 8.380 nan 0.000 0.477 74 Y N 0.099 120.232 120.300 -0.277 0.000 2.335 74 Y HA 0.421 4.978 4.550 0.013 0.000 0.348 74 Y C -2.578 173.040 175.900 -0.469 0.000 1.280 74 Y CA -3.888 53.746 58.100 -0.776 0.000 1.504 74 Y CB -1.118 37.111 38.460 -0.386 0.000 1.366 74 Y HN -0.161 nan 8.280 nan 0.000 0.621 75 P HA 0.267 nan 4.420 nan 0.000 0.268 75 P C -0.862 176.707 177.300 0.448 0.000 1.205 75 P CA 0.279 63.465 63.100 0.143 0.000 0.771 75 P CB 0.555 32.294 31.700 0.066 0.000 0.858 76 I N 2.752 123.590 120.570 0.446 0.000 2.498 76 I HA 0.377 4.555 4.170 0.013 0.000 0.290 76 I C -0.753 175.445 176.117 0.135 0.000 1.032 76 I CA -0.940 60.555 61.300 0.326 0.000 1.073 76 I CB 1.999 40.132 38.000 0.222 0.000 1.251 76 I HN 0.124 nan 8.210 nan 0.000 0.426 77 L N 5.758 126.837 121.223 -0.239 0.000 2.349 77 L HA 0.815 5.162 4.340 0.013 0.000 0.278 77 L C -0.188 176.499 176.870 -0.304 0.000 0.996 77 L CA 0.060 54.599 54.840 -0.501 0.000 0.825 77 L CB 1.585 42.880 42.059 -1.273 0.000 1.243 77 L HN 0.615 nan 8.230 nan 0.000 0.412 78 G N 5.951 114.605 108.800 -0.242 0.000 2.416 78 G HA2 0.638 4.605 3.960 0.013 0.000 0.324 78 G HA3 0.638 4.605 3.960 0.013 0.000 0.324 78 G C -1.005 173.732 174.900 -0.271 0.000 1.194 78 G CA -0.439 44.557 45.100 -0.173 0.000 0.922 78 G HN 0.580 nan 8.290 nan 0.000 0.467 79 I N 2.238 122.668 120.570 -0.232 0.000 2.389 79 I HA 0.266 4.444 4.170 0.013 0.000 0.288 79 I C 1.048 176.995 176.117 -0.284 0.000 0.999 79 I CA -0.438 60.679 61.300 -0.304 0.000 1.129 79 I CB 1.247 39.108 38.000 -0.232 0.000 1.288 79 I HN 0.844 nan 8.210 nan 0.000 0.444 80 C N 4.214 123.297 119.300 -0.361 0.000 5.333 80 C HA -0.310 4.158 4.460 0.013 0.000 0.297 80 C C 2.314 177.177 174.990 -0.212 0.000 2.206 80 C CA 1.338 60.177 59.018 -0.298 0.000 2.002 80 C CB -1.490 26.053 27.740 -0.327 0.000 3.232 80 C HN 0.667 nan 8.230 nan 0.000 0.528 81 V N 2.153 121.958 119.914 -0.181 0.000 2.469 81 V HA -0.037 4.091 4.120 0.013 0.000 0.251 81 V C 2.568 178.391 176.094 -0.452 0.000 1.064 81 V CA 3.165 65.272 62.300 -0.321 0.000 1.066 81 V CB -1.189 30.456 31.823 -0.297 0.000 0.667 81 V HN 1.061 nan 8.190 nan 0.000 0.461 82 G N -0.704 107.958 108.800 -0.231 0.000 2.422 82 G HA2 -0.203 3.765 3.960 0.013 0.000 0.218 82 G HA3 -0.203 3.765 3.960 0.013 0.000 0.218 82 G C 1.774 176.656 174.900 -0.030 0.000 1.146 82 G CA 0.938 45.995 45.100 -0.071 0.000 0.769 82 G HN 0.612 nan 8.290 nan 0.000 0.547 83 A N 0.499 123.252 122.820 -0.111 0.000 1.908 83 A HA -0.111 4.216 4.320 0.013 0.000 0.218 83 A C 2.334 179.972 177.584 0.090 0.000 1.181 83 A CA 1.946 53.940 52.037 -0.070 0.000 0.627 83 A CB -0.401 18.505 19.000 -0.157 0.000 0.818 83 A HN 0.467 nan 8.150 nan 0.000 0.445 84 Q N -1.731 118.062 119.800 -0.012 0.000 2.172 84 Q HA -0.077 4.270 4.340 0.013 0.000 0.200 84 Q C 1.787 177.875 176.000 0.146 0.000 0.964 84 Q CA 1.084 56.895 55.803 0.014 0.000 0.855 84 Q CB -0.222 28.457 28.738 -0.099 0.000 0.918 84 Q HN 0.663 nan 8.270 nan 0.000 0.444 85 F N 0.795 120.794 119.950 0.081 0.000 2.146 85 F HA -0.147 4.387 4.527 0.011 0.000 0.298 85 F C 2.065 177.964 175.800 0.164 0.000 1.096 85 F CA 0.530 58.584 58.000 0.092 0.000 1.275 85 F CB -0.646 38.389 39.000 0.057 0.000 1.008 85 F HN 0.030 nan 8.300 nan 0.000 0.480 86 I N -0.162 120.646 120.570 0.396 0.000 2.127 86 I HA -0.364 3.814 4.170 0.013 0.000 0.241 86 I C 2.633 179.068 176.117 0.530 0.000 1.075 86 I CA 1.480 63.054 61.300 0.458 0.000 1.334 86 I CB -0.794 37.407 38.000 0.335 0.000 1.040 86 I HN 0.076 nan 8.210 nan 0.000 0.405 87 A N 0.781 123.802 122.820 0.335 0.000 1.858 87 A HA -0.182 4.145 4.320 0.013 0.000 0.216 87 A C 2.316 180.036 177.584 0.226 0.000 1.190 87 A CA 1.479 53.605 52.037 0.147 0.000 0.617 87 A CB -0.983 17.980 19.000 -0.062 0.000 0.827 87 A HN 0.379 nan 8.150 nan 0.000 0.443 88 L N -1.477 119.880 121.223 0.223 0.000 2.013 88 L HA -0.269 4.079 4.340 0.013 0.000 0.212 88 L C 2.693 179.685 176.870 0.205 0.000 1.073 88 L CA 2.008 56.965 54.840 0.195 0.000 0.753 88 L CB -0.677 41.510 42.059 0.213 0.000 0.890 88 L HN 0.667 nan 8.230 nan 0.000 0.432 89 H N -0.427 118.727 119.070 0.140 0.000 2.421 89 H HA -0.166 4.399 4.556 0.015 0.000 0.298 89 H C 1.348 176.606 175.328 -0.117 0.000 1.087 89 H CA 1.603 57.630 56.048 -0.035 0.000 1.330 89 H CB -0.000 29.695 29.762 -0.112 0.000 1.388 89 H HN 0.242 nan 8.280 nan 0.000 0.526 90 F N -0.931 119.104 119.950 0.143 0.000 2.639 90 F HA 0.295 4.829 4.527 0.012 0.000 0.300 90 F C 1.659 177.516 175.800 0.095 0.000 1.109 90 F CA 0.468 58.535 58.000 0.113 0.000 1.335 90 F CB 0.764 39.992 39.000 0.379 0.000 1.014 90 F HN 0.353 nan 8.300 nan 0.000 0.537 91 G N 0.179 109.086 108.800 0.178 0.000 2.144 91 G HA2 -0.112 3.856 3.960 0.013 0.000 0.218 91 G HA3 -0.112 3.856 3.960 0.013 0.000 0.218 91 G C 0.443 175.396 174.900 0.088 0.000 0.988 91 G CA -0.222 44.939 45.100 0.101 0.000 0.659 91 G HN 0.616 nan 8.290 nan 0.000 0.522 92 A N -0.254 122.624 122.820 0.098 0.000 2.310 92 A HA 0.809 5.137 4.320 0.013 0.000 0.260 92 A C 0.807 178.404 177.584 0.022 0.000 1.112 92 A CA 0.926 52.975 52.037 0.020 0.000 0.804 92 A CB 0.572 19.536 19.000 -0.060 0.000 1.081 92 A HN 1.061 nan 8.150 nan 0.000 0.499 93 S N -1.465 114.233 115.700 -0.003 0.000 2.578 93 S HA 0.581 5.059 4.470 0.013 0.000 0.301 93 S C -0.870 173.732 174.600 0.003 0.000 1.091 93 S CA -0.477 57.728 58.200 0.010 0.000 1.032 93 S CB 1.643 64.848 63.200 0.007 0.000 1.064 93 S HN 0.580 nan 8.310 nan 0.000 0.508 94 V N 3.329 123.256 119.914 0.022 0.000 2.407 94 V HA 0.570 4.698 4.120 0.013 0.000 0.291 94 V C -0.183 175.928 176.094 0.029 0.000 1.018 94 V CA -0.545 61.769 62.300 0.022 0.000 0.842 94 V CB 1.163 33.007 31.823 0.035 0.000 0.996 94 V HN 0.745 nan 8.190 nan 0.000 0.426 95 V N 1.853 121.783 119.914 0.027 0.000 3.113 95 V HA 0.644 4.772 4.120 0.013 0.000 0.316 95 V C -0.071 176.047 176.094 0.040 0.000 1.125 95 V CA -1.316 61.002 62.300 0.030 0.000 1.026 95 V CB 1.916 33.753 31.823 0.023 0.000 1.080 95 V HN 0.685 nan 8.190 nan 0.000 0.444 96 K N 1.493 121.916 120.400 0.039 0.000 2.416 96 K HA 0.473 4.801 4.320 0.013 0.000 0.283 96 K C 0.330 176.955 176.600 0.041 0.000 1.037 96 K CA 0.368 56.681 56.287 0.042 0.000 0.995 96 K CB 0.847 33.367 32.500 0.035 0.000 0.938 96 K HN 1.125 nan 8.250 nan 0.000 0.475 97 A N 4.404 127.253 122.820 0.049 0.000 2.445 97 A HA 0.060 4.388 4.320 0.013 0.000 0.242 97 A C 0.862 178.467 177.584 0.035 0.000 1.075 97 A CA -0.036 52.032 52.037 0.052 0.000 0.777 97 A CB 0.380 19.415 19.000 0.058 0.000 1.013 97 A HN 0.884 nan 8.150 nan 0.000 0.493 98 K N 0.265 120.693 120.400 0.048 0.000 2.097 98 K HA -0.116 4.211 4.320 0.013 0.000 0.205 98 K C 0.096 176.719 176.600 0.039 0.000 1.050 98 K CA 1.553 57.866 56.287 0.043 0.000 0.938 98 K CB -0.012 32.524 32.500 0.059 0.000 0.718 98 K HN 0.819 nan 8.250 nan 0.000 0.442 99 H N 0.892 119.951 119.070 -0.017 0.000 2.541 99 H HA 0.226 4.789 4.556 0.012 0.000 0.246 99 H C -2.700 172.566 175.328 -0.102 0.000 1.341 99 H CA -2.230 53.795 56.048 -0.038 0.000 1.469 99 H CB 0.838 30.580 29.762 -0.033 0.000 1.472 99 H HN -0.120 nan 8.280 nan 0.000 0.503 100 P HA -0.068 nan 4.420 nan 0.000 0.264 100 P C -0.656 176.452 177.300 -0.321 0.000 1.179 100 P CA 0.520 63.473 63.100 -0.246 0.000 0.763 100 P CB 0.745 32.412 31.700 -0.055 0.000 0.806 101 E N 1.883 121.592 120.200 -0.819 0.000 2.199 101 E HA 0.556 4.913 4.350 0.013 0.000 0.269 101 E C -1.028 174.909 176.600 -1.105 0.000 0.899 101 E CA -0.402 55.606 56.400 -0.653 0.000 0.772 101 E CB 1.221 30.646 29.700 -0.458 0.000 1.155 101 E HN 0.278 nan 8.360 nan 0.000 0.408 102 F N 0.901 120.708 119.950 -0.238 0.000 2.573 102 F HA 0.541 5.075 4.527 0.012 0.000 0.316 102 F C 0.679 176.187 175.800 -0.488 0.000 1.148 102 F CA -0.165 57.635 58.000 -0.333 0.000 0.940 102 F CB 2.177 41.049 39.000 -0.214 0.000 1.214 102 F HN 0.735 nan 8.300 nan 0.000 0.448 103 G N 2.606 110.890 108.800 -0.861 0.000 2.587 103 G HA2 -0.151 3.817 3.960 0.013 0.000 0.212 103 G HA3 -0.151 3.817 3.960 0.013 0.000 0.212 103 G C -1.028 173.467 174.900 -0.675 0.000 1.327 103 G CA -1.222 43.156 45.100 -1.204 0.000 0.898 103 G HN 0.597 nan 8.290 nan 0.000 0.551 104 K N 0.644 120.903 120.400 -0.235 0.000 2.412 104 K HA 0.478 4.806 4.320 0.013 0.000 0.281 104 K C -0.339 176.231 176.600 -0.050 0.000 1.027 104 K CA 0.683 56.970 56.287 -0.000 0.000 0.989 104 K CB 0.577 33.129 32.500 0.086 0.000 0.935 104 K HN 0.520 nan 8.250 nan 0.000 0.475 105 T N 3.159 117.694 114.554 -0.032 0.000 2.971 105 T HA 0.188 4.546 4.350 0.013 0.000 0.304 105 T C -0.732 173.939 174.700 -0.048 0.000 1.038 105 T CA -0.895 61.175 62.100 -0.051 0.000 1.007 105 T CB 1.358 70.189 68.868 -0.061 0.000 1.055 105 T HN 0.325 nan 8.240 nan 0.000 0.451 106 K N 2.069 122.442 120.400 -0.045 0.000 2.339 106 K HA 0.516 4.843 4.320 0.013 0.000 0.286 106 K C -0.710 175.852 176.600 -0.064 0.000 1.050 106 K CA -0.381 55.879 56.287 -0.045 0.000 0.956 106 K CB 0.779 33.260 32.500 -0.032 0.000 0.990 106 K HN 0.251 nan 8.250 nan 0.000 0.475 107 V N 2.838 122.702 119.914 -0.084 0.000 2.487 107 V HA 0.144 4.272 4.120 0.013 0.000 0.298 107 V C -0.400 175.649 176.094 -0.076 0.000 1.028 107 V CA -0.790 61.453 62.300 -0.095 0.000 0.860 107 V CB 1.975 33.687 31.823 -0.185 0.000 0.991 107 V HN 0.757 nan 8.190 nan 0.000 0.427 108 S N 3.899 119.559 115.700 -0.066 0.000 2.505 108 S HA 0.523 5.001 4.470 0.013 0.000 0.276 108 S C 0.040 174.584 174.600 -0.094 0.000 1.274 108 S CA -0.389 57.769 58.200 -0.071 0.000 1.053 108 S CB 1.307 64.466 63.200 -0.068 0.000 0.919 108 S HN 0.469 nan 8.310 nan 0.000 0.490 112 S N 2.760 118.569 115.700 0.181 0.000 4.085 112 S HA 0.126 4.604 4.470 0.013 0.000 0.189 112 S C 0.535 175.238 174.600 0.171 0.000 1.392 112 S CA 0.085 58.389 58.200 0.172 0.000 0.972 112 S CB -0.006 63.238 63.200 0.073 0.000 1.482 112 S HN 0.410 nan 8.310 nan 0.000 0.446 113 E N 1.282 121.616 120.200 0.224 0.000 2.369 113 E HA 0.371 4.729 4.350 0.013 0.000 0.270 113 E C 0.419 177.012 176.600 -0.011 0.000 0.909 113 E CA -0.904 55.544 56.400 0.079 0.000 0.775 113 E CB 1.435 31.157 29.700 0.037 0.000 1.270 113 E HN 0.442 nan 8.360 nan 0.000 0.445 114 N N 0.448 119.072 118.700 -0.126 0.000 1.276 114 N HA -0.411 4.337 4.740 0.013 0.000 0.137 114 N C 1.076 176.406 175.510 -0.300 0.000 0.642 114 N CA 2.249 55.157 53.050 -0.236 0.000 0.986 114 N CB -1.304 37.006 38.487 -0.296 0.000 1.277 114 N HN 0.623 nan 8.380 nan 0.000 0.495 115 I N -4.065 116.196 120.570 -0.515 0.000 2.756 115 I HA 0.132 4.310 4.170 0.013 0.000 0.262 115 I C 1.079 176.860 176.117 -0.560 0.000 1.225 115 I CA 1.203 62.137 61.300 -0.611 0.000 1.472 115 I CB -0.503 37.000 38.000 -0.829 0.000 1.094 115 I HN 0.326 nan 8.210 nan 0.000 0.454 116 F N 2.378 122.306 119.950 -0.036 0.000 2.660 116 F HA 0.440 4.976 4.527 0.014 0.000 0.302 116 F C 1.746 177.539 175.800 -0.011 0.000 1.103 116 F CA -0.534 57.479 58.000 0.021 0.000 1.340 116 F CB -0.585 38.471 39.000 0.093 0.000 1.048 116 F HN 0.011 nan 8.300 nan 0.000 0.551 117 G N -0.143 108.694 108.800 0.061 0.000 2.340 117 G HA2 0.363 4.331 3.960 0.013 0.000 0.245 117 G HA3 0.363 4.331 3.960 0.013 0.000 0.245 117 G C 1.134 176.040 174.900 0.010 0.000 1.294 117 G CA 0.249 45.366 45.100 0.029 0.000 0.896 117 G HN 0.641 nan 8.290 nan 0.000 0.522 118 G N 0.704 109.503 108.800 -0.001 0.000 2.184 118 G HA2 -0.233 3.735 3.960 0.013 0.000 0.264 118 G HA3 -0.233 3.735 3.960 0.013 0.000 0.264 118 G C 0.369 175.192 174.900 -0.128 0.000 0.975 118 G CA 0.455 45.532 45.100 -0.039 0.000 0.642 118 G HN 0.739 nan 8.290 nan 0.000 0.536 119 L N 2.527 123.673 121.223 -0.127 0.000 2.417 119 L HA 0.502 4.849 4.340 0.013 0.000 0.268 119 L C -0.930 175.790 176.870 -0.250 0.000 1.158 119 L CA -1.805 52.851 54.840 -0.306 0.000 0.819 119 L CB 0.345 42.335 42.059 -0.115 0.000 1.112 119 L HN 0.010 nan 8.230 nan 0.000 0.458 120 P HA 0.111 nan 4.420 nan 0.000 0.274 120 P C 0.314 177.555 177.300 -0.097 0.000 1.256 120 P CA -0.385 62.616 63.100 -0.165 0.000 0.795 120 P CB 0.432 32.059 31.700 -0.122 0.000 1.038 121 S N -1.903 113.760 115.700 -0.061 0.000 2.515 121 S HA -0.061 4.417 4.470 0.013 0.000 0.231 121 S C 0.524 175.095 174.600 -0.048 0.000 0.987 121 S CA 0.517 58.684 58.200 -0.055 0.000 0.936 121 S CB -0.436 62.735 63.200 -0.048 0.000 0.766 121 S HN 0.646 nan 8.310 nan 0.000 0.528 122 E N 0.202 120.385 120.200 -0.029 0.000 2.290 122 E HA 0.644 5.002 4.350 0.013 0.000 0.274 122 E C -1.127 175.486 176.600 0.022 0.000 0.889 122 E CA -0.917 55.473 56.400 -0.016 0.000 0.760 122 E CB 1.795 31.487 29.700 -0.013 0.000 1.206 122 E HN 0.519 nan 8.360 nan 0.000 0.419 123 I N -0.683 119.897 120.570 0.017 0.000 2.969 123 I HA 0.604 4.782 4.170 0.013 0.000 0.307 123 I C -0.720 175.403 176.117 0.009 0.000 1.149 123 I CA -0.763 60.585 61.300 0.079 0.000 1.008 123 I CB 2.502 40.593 38.000 0.151 0.000 1.232 123 I HN 0.225 nan 8.210 nan 0.000 0.435 124 T N 3.931 118.507 114.554 0.037 0.000 2.799 124 T HA 0.592 4.949 4.350 0.013 0.000 0.286 124 T C -0.276 174.431 174.700 0.011 0.000 0.973 124 T CA -0.437 61.673 62.100 0.016 0.000 1.035 124 T CB 1.325 70.224 68.868 0.051 0.000 0.932 124 T HN 0.657 nan 8.240 nan 0.000 0.469 125 V N 1.387 121.283 119.914 -0.031 0.000 3.001 125 V HA 0.686 4.814 4.120 0.013 0.000 0.314 125 V C -1.005 175.218 176.094 0.215 0.000 1.099 125 V CA -1.324 60.968 62.300 -0.012 0.000 0.989 125 V CB 2.132 33.651 31.823 -0.506 0.000 1.040 125 V HN 0.942 nan 8.190 nan 0.000 0.434 126 W N 3.028 124.445 121.300 0.194 0.000 2.335 126 W HA 0.513 5.181 4.660 0.013 0.000 0.306 126 W C -0.648 176.078 176.519 0.345 0.000 1.216 126 W CA -0.070 57.420 57.345 0.242 0.000 1.237 126 W CB 1.463 31.083 29.460 0.266 0.000 1.243 126 W HN 0.754 nan 8.180 nan 0.000 0.493 127 E N 3.965 123.999 120.200 -0.276 0.000 2.207 127 E HA 0.164 4.521 4.350 0.013 0.000 0.270 127 E C -0.914 175.498 176.600 -0.313 0.000 0.927 127 E CA -0.773 55.578 56.400 -0.083 0.000 0.799 127 E CB 2.146 31.780 29.700 -0.109 0.000 1.172 127 E HN 0.411 nan 8.360 nan 0.000 0.404 128 N N 1.716 120.420 118.700 0.007 0.000 2.824 128 N HA 0.064 4.812 4.740 0.013 0.000 0.224 128 N C -2.070 173.438 175.510 -0.003 0.000 1.418 128 N CA -0.286 52.729 53.050 -0.059 0.000 0.743 128 N CB -0.004 38.618 38.487 0.225 0.000 1.395 128 N HN 0.630 nan 8.380 nan 0.000 0.548 129 H N -0.915 117.858 119.070 -0.495 0.000 3.038 129 H HA 0.559 5.123 4.556 0.013 0.000 0.362 129 H C -0.603 174.544 175.328 -0.301 0.000 1.167 129 H CA -0.862 55.044 56.048 -0.236 0.000 1.197 129 H CB 0.929 30.624 29.762 -0.112 0.000 1.840 129 H HN -0.044 nan 8.280 nan 0.000 0.540 130 N N 0.950 119.637 118.700 -0.022 0.000 2.322 130 N HA 0.034 4.782 4.740 0.013 0.000 0.181 130 N C -0.695 174.857 175.510 0.070 0.000 1.088 130 N CA 0.320 53.381 53.050 0.019 0.000 0.885 130 N CB 0.534 39.097 38.487 0.127 0.000 1.013 130 N HN 0.649 nan 8.380 nan 0.000 0.472 131 D N 0.450 120.937 120.400 0.145 0.000 2.340 131 D HA 0.270 4.917 4.640 0.013 0.000 0.243 131 D C 0.051 176.464 176.300 0.188 0.000 0.988 131 D CA -0.267 53.809 54.000 0.127 0.000 0.959 131 D CB 2.066 42.912 40.800 0.076 0.000 1.226 131 D HN 0.209 nan 8.370 nan 0.000 0.509 132 E N -0.499 119.758 120.200 0.096 0.000 2.408 132 E HA 0.530 4.888 4.350 0.013 0.000 0.275 132 E C -1.077 175.518 176.600 -0.008 0.000 0.935 132 E CA -0.840 55.589 56.400 0.048 0.000 0.775 132 E CB 1.452 31.210 29.700 0.098 0.000 1.277 132 E HN 0.256 nan 8.360 nan 0.000 0.455 133 I N 2.831 123.369 120.570 -0.054 0.000 2.371 133 I HA 0.316 4.494 4.170 0.013 0.000 0.290 133 I C 0.163 176.224 176.117 -0.093 0.000 1.028 133 I CA -0.544 60.702 61.300 -0.091 0.000 1.345 133 I CB 0.377 38.275 38.000 -0.170 0.000 1.407 133 I HN 0.492 nan 8.210 nan 0.000 0.501 134 I N 3.064 123.588 120.570 -0.076 0.000 3.002 134 I HA 0.579 4.756 4.170 0.013 0.000 0.310 134 I C -0.359 175.713 176.117 -0.075 0.000 1.087 134 I CA -0.936 60.323 61.300 -0.068 0.000 1.017 134 I CB 1.916 39.896 38.000 -0.033 0.000 1.226 134 I HN 0.528 nan 8.210 nan 0.000 0.443 135 N N 1.802 120.462 118.700 -0.067 0.000 2.714 135 N HA -0.185 4.563 4.740 0.013 0.000 0.253 135 N C -0.721 174.746 175.510 -0.071 0.000 1.024 135 N CA 0.488 53.506 53.050 -0.053 0.000 0.726 135 N CB -1.337 37.133 38.487 -0.027 0.000 0.908 135 N HN 0.693 nan 8.380 nan 0.000 0.542 136 L N 1.160 122.306 121.223 -0.128 0.000 2.462 136 L HA 0.249 4.596 4.340 0.013 0.000 0.272 136 L C -1.469 175.376 176.870 -0.042 0.000 1.166 136 L CA -0.721 54.014 54.840 -0.175 0.000 0.880 136 L CB 0.178 42.025 42.059 -0.353 0.000 1.142 136 L HN 0.089 nan 8.230 nan 0.000 0.473 137 P HA 0.091 nan 4.420 nan 0.000 0.271 137 P C -0.154 177.164 177.300 0.030 0.000 1.233 137 P CA -0.202 62.939 63.100 0.068 0.000 0.789 137 P CB 0.532 32.308 31.700 0.127 0.000 0.951 138 D N -0.027 120.354 120.400 -0.033 0.000 2.310 138 D HA -0.119 4.529 4.640 0.013 0.000 0.212 138 D C 0.841 177.041 176.300 -0.167 0.000 0.965 138 D CA 0.954 54.907 54.000 -0.077 0.000 0.879 138 D CB -0.276 40.484 40.800 -0.066 0.000 0.921 138 D HN 0.415 nan 8.370 nan 0.000 0.510 139 D N -0.419 119.821 120.400 -0.266 0.000 2.350 139 D HA -0.115 4.532 4.640 0.013 0.000 0.216 139 D C 0.356 176.138 176.300 -0.862 0.000 0.968 139 D CA 0.423 54.063 54.000 -0.600 0.000 0.894 139 D CB -0.072 40.273 40.800 -0.758 0.000 0.909 139 D HN 0.213 nan 8.370 nan 0.000 0.520 140 F N 0.618 120.364 119.950 -0.339 0.000 2.458 140 F HA 0.300 4.834 4.527 0.012 0.000 0.330 140 F C 0.865 176.491 175.800 -0.291 0.000 1.082 140 F CA -0.767 57.063 58.000 -0.283 0.000 0.995 140 F CB 1.653 40.558 39.000 -0.157 0.000 1.170 140 F HN -0.453 nan 8.300 nan 0.000 0.478 141 T N 3.981 118.398 114.554 -0.227 0.000 2.767 141 T HA 0.308 4.666 4.350 0.013 0.000 0.288 141 T C -0.653 173.911 174.700 -0.226 0.000 0.963 141 T CA -0.402 61.465 62.100 -0.388 0.000 1.019 141 T CB 0.750 69.089 68.868 -0.880 0.000 0.923 141 T HN 0.316 nan 8.240 nan 0.000 0.468 142 L N 4.162 125.340 121.223 -0.074 0.000 2.385 142 L HA 0.492 4.840 4.340 0.013 0.000 0.281 142 L C 0.953 177.870 176.870 0.079 0.000 1.106 142 L CA 0.167 55.014 54.840 0.012 0.000 0.856 142 L CB -0.121 41.931 42.059 -0.012 0.000 1.186 142 L HN 0.784 nan 8.230 nan 0.000 0.453 143 A N 4.494 127.345 122.820 0.052 0.000 2.140 143 A HA 0.771 5.098 4.320 0.013 0.000 0.209 143 A C 0.734 178.182 177.584 -0.228 0.000 1.181 143 A CA 0.644 52.684 52.037 0.005 0.000 0.824 143 A CB 0.005 18.947 19.000 -0.096 0.000 0.879 143 A HN 0.860 nan 8.150 nan 0.000 0.480 144 A N -1.009 121.693 122.820 -0.196 0.000 2.547 144 A HA 0.718 5.046 4.320 0.013 0.000 0.297 144 A C -0.632 176.931 177.584 -0.034 0.000 1.056 144 A CA -0.233 51.710 52.037 -0.158 0.000 0.688 144 A CB 1.202 20.080 19.000 -0.203 0.000 1.282 144 A HN 0.298 nan 8.150 nan 0.000 0.400 145 S N -0.126 115.554 115.700 -0.033 0.000 2.579 145 S HA 0.853 5.331 4.470 0.013 0.000 0.272 145 S C -0.239 174.350 174.600 -0.019 0.000 1.141 145 S CA -0.067 58.126 58.200 -0.011 0.000 0.843 145 S CB 1.895 65.079 63.200 -0.028 0.000 1.122 145 S HN 1.674 nan 8.310 nan 0.000 0.468 146 S N 0.480 116.174 115.700 -0.011 0.000 2.677 146 S HA 0.811 5.289 4.470 0.013 0.000 0.304 146 S C 1.084 175.655 174.600 -0.048 0.000 1.108 146 S CA -0.226 57.954 58.200 -0.033 0.000 0.944 146 S CB 1.189 64.372 63.200 -0.028 0.000 1.127 146 S HN 0.928 nan 8.310 nan 0.000 0.511 147 A N 0.921 123.698 122.820 -0.071 0.000 1.978 147 A HA -0.005 4.323 4.320 0.013 0.000 0.220 147 A C 2.041 179.555 177.584 -0.115 0.000 1.170 147 A CA 2.186 54.171 52.037 -0.087 0.000 0.636 147 A CB -1.606 17.333 19.000 -0.101 0.000 0.810 147 A HN 1.189 nan 8.150 nan 0.000 0.448 148 T N -5.625 108.837 114.554 -0.154 0.000 3.022 148 T HA 0.287 4.644 4.350 0.013 0.000 0.250 148 T C 0.311 174.986 174.700 -0.042 0.000 1.060 148 T CA 0.381 62.360 62.100 -0.202 0.000 1.013 148 T CB -0.439 68.151 68.868 -0.462 0.000 0.982 148 T HN 0.615 nan 8.240 nan 0.000 0.508 149 C N 1.577 120.874 119.300 -0.005 0.000 2.789 149 C HA 0.414 4.882 4.460 0.013 0.000 0.367 149 C C 1.374 176.381 174.990 0.028 0.000 1.062 149 C CA -0.589 58.460 59.018 0.051 0.000 1.297 149 C CB 0.827 28.654 27.740 0.145 0.000 1.794 149 C HN 0.462 nan 8.230 nan 0.000 0.474 150 Q N 2.051 121.856 119.800 0.008 0.000 2.084 150 Q HA -0.055 4.292 4.340 0.013 0.000 0.202 150 Q C 0.695 176.691 176.000 -0.006 0.000 0.978 150 Q CA 1.484 57.281 55.803 -0.009 0.000 0.844 150 Q CB 0.272 28.996 28.738 -0.024 0.000 0.898 150 Q HN 0.741 nan 8.270 nan 0.000 0.426 151 V N 2.322 122.229 119.914 -0.012 0.000 2.284 151 V HA 0.041 4.168 4.120 0.013 0.000 0.260 151 V C 0.626 176.760 176.094 0.065 0.000 1.084 151 V CA -0.018 62.277 62.300 -0.008 0.000 0.894 151 V CB 0.998 32.749 31.823 -0.120 0.000 1.119 151 V HN 0.259 nan 8.190 nan 0.000 0.484 152 Q N 2.696 122.568 119.800 0.120 0.000 2.390 152 Q HA 0.281 4.629 4.340 0.013 0.000 0.216 152 Q C 0.992 177.143 176.000 0.252 0.000 0.916 152 Q CA 0.741 56.669 55.803 0.208 0.000 0.911 152 Q CB 1.526 30.413 28.738 0.248 0.000 1.035 152 Q HN 0.783 nan 8.270 nan 0.000 0.541 153 G N 0.902 109.841 108.800 0.232 0.000 2.753 153 G HA2 0.546 4.513 3.960 0.013 0.000 0.297 153 G HA3 0.546 4.513 3.960 0.013 0.000 0.297 153 G C -1.293 173.788 174.900 0.303 0.000 1.430 153 G CA -0.561 44.684 45.100 0.240 0.000 1.040 153 G HN 0.065 nan 8.290 nan 0.000 0.530 154 F N 0.054 120.133 119.950 0.216 0.000 2.713 154 F HA 0.846 5.381 4.527 0.014 0.000 0.311 154 F C -1.578 174.429 175.800 0.346 0.000 1.141 154 F CA -2.182 55.896 58.000 0.130 0.000 0.939 154 F CB 1.313 40.248 39.000 -0.109 0.000 1.325 154 F HN 0.774 nan 8.300 nan 0.000 0.453 155 Y N -1.157 119.415 120.300 0.454 0.000 2.544 155 Y HA 0.510 5.067 4.550 0.012 0.000 0.342 155 Y C -1.067 175.099 175.900 0.444 0.000 1.062 155 Y CA -1.393 56.923 58.100 0.360 0.000 1.023 155 Y CB 0.849 39.533 38.460 0.373 0.000 1.308 155 Y HN 1.002 nan 8.280 nan 0.000 0.457 156 H N 3.565 122.831 119.070 0.327 0.000 2.764 156 H HA 0.209 4.773 4.556 0.014 0.000 0.341 156 H C 0.226 175.561 175.328 0.012 0.000 1.072 156 H CA 0.576 56.540 56.048 -0.140 0.000 1.444 156 H CB 1.531 31.054 29.762 -0.398 0.000 1.458 156 H HN 0.952 nan 8.280 nan 0.000 0.572 157 K N 1.646 121.872 120.400 -0.290 0.000 2.288 157 K HA -0.069 4.258 4.320 0.013 0.000 0.201 157 K C 1.512 178.158 176.600 0.077 0.000 1.048 157 K CA 1.610 57.867 56.287 -0.051 0.000 0.956 157 K CB 0.411 32.800 32.500 -0.185 0.000 0.746 157 K HN 0.662 nan 8.250 nan 0.000 0.461 158 T N -2.884 111.781 114.554 0.184 0.000 2.966 158 T HA 0.203 4.560 4.350 0.013 0.000 0.254 158 T C 0.652 175.453 174.700 0.169 0.000 0.961 158 T CA -0.545 61.660 62.100 0.176 0.000 0.915 158 T CB 0.370 69.318 68.868 0.134 0.000 1.186 158 T HN -0.099 nan 8.240 nan 0.000 0.505 159 R N 2.163 122.772 120.500 0.181 0.000 2.668 159 R HA 0.488 4.836 4.340 0.013 0.000 0.279 159 R C -2.753 173.500 176.300 -0.078 0.000 0.976 159 R CA -2.435 53.632 56.100 -0.056 0.000 0.978 159 R CB 0.953 31.023 30.300 -0.384 0.000 1.133 159 R HN 0.051 nan 8.270 nan 0.000 0.484 160 P HA 0.136 nan 4.420 nan 0.000 0.230 160 P C -0.779 176.304 177.300 -0.361 0.000 1.791 160 P CA 0.369 63.405 63.100 -0.107 0.000 1.020 160 P CB -0.137 31.645 31.700 0.137 0.000 1.977 161 I N 2.707 122.902 120.570 -0.626 0.000 2.436 161 I HA 0.382 4.559 4.170 0.013 0.000 0.289 161 I C -0.431 175.328 176.117 -0.596 0.000 1.010 161 I CA -0.991 60.085 61.300 -0.374 0.000 1.098 161 I CB 1.408 39.373 38.000 -0.059 0.000 1.266 161 I HN 0.048 nan 8.210 nan 0.000 0.434 162 Y N 4.324 124.639 120.300 0.026 0.000 2.512 162 Y HA 0.837 5.394 4.550 0.011 0.000 0.348 162 Y C -0.064 175.618 175.900 -0.364 0.000 0.990 162 Y CA -1.061 56.967 58.100 -0.120 0.000 1.033 162 Y CB 2.196 40.560 38.460 -0.159 0.000 1.259 162 Y HN 0.558 nan 8.280 nan 0.000 0.461 163 A N 1.015 123.574 122.820 -0.434 0.000 2.517 163 A HA 0.764 5.092 4.320 0.013 0.000 0.297 163 A C -0.994 176.260 177.584 -0.550 0.000 1.050 163 A CA -0.709 50.913 52.037 -0.693 0.000 0.694 163 A CB 1.182 19.377 19.000 -1.342 0.000 1.277 163 A HN 0.785 nan 8.150 nan 0.000 0.400 164 T N -0.521 113.728 114.554 -0.510 0.000 2.841 164 T HA 0.457 4.815 4.350 0.013 0.000 0.285 164 T C 0.477 174.837 174.700 -0.567 0.000 0.991 164 T CA -0.443 61.281 62.100 -0.628 0.000 0.966 164 T CB 1.761 69.950 68.868 -1.132 0.000 0.962 164 T HN 0.578 nan 8.240 nan 0.000 0.438 165 Q N 1.992 121.573 119.800 -0.364 0.000 2.167 165 Q HA 0.117 4.465 4.340 0.013 0.000 0.202 165 Q C 0.344 176.178 176.000 -0.276 0.000 0.970 165 Q CA 1.058 56.692 55.803 -0.283 0.000 0.855 165 Q CB -0.478 28.140 28.738 -0.201 0.000 0.911 165 Q HN 0.826 nan 8.270 nan 0.000 0.438 166 F N -1.381 118.519 119.950 -0.082 0.000 2.291 166 F HA 0.452 4.987 4.527 0.014 0.000 0.305 166 F C 0.140 175.887 175.800 -0.088 0.000 1.171 166 F CA -0.985 57.024 58.000 0.015 0.000 1.090 166 F CB 0.241 39.321 39.000 0.133 0.000 1.436 166 F HN -0.116 nan 8.300 nan 0.000 0.509 167 H N 1.527 120.881 119.070 0.473 0.000 2.690 167 H HA 0.206 4.769 4.556 0.012 0.000 0.280 167 H C -1.942 173.636 175.328 0.417 0.000 1.138 167 H CA -1.528 54.733 56.048 0.354 0.000 1.241 167 H CB 0.983 30.991 29.762 0.409 0.000 1.394 167 H HN 0.402 nan 8.280 nan 0.000 0.489 168 P HA -0.127 nan 4.420 nan 0.000 0.229 168 P C 1.243 178.833 177.300 0.483 0.000 1.160 168 P CA 0.800 64.165 63.100 0.441 0.000 0.777 168 P CB 0.457 32.301 31.700 0.240 0.000 0.814 169 E N 0.339 120.823 120.200 0.474 0.000 2.481 169 E HA 0.013 4.371 4.350 0.013 0.000 0.195 169 E C 0.169 176.816 176.600 0.079 0.000 1.047 169 E CA 0.213 56.756 56.400 0.239 0.000 0.867 169 E CB -0.509 29.322 29.700 0.218 0.000 0.858 169 E HN 0.044 nan 8.360 nan 0.000 0.513 170 V N 2.863 122.856 119.914 0.131 0.000 2.465 170 V HA 0.004 4.132 4.120 0.013 0.000 0.279 170 V C 0.850 176.897 176.094 -0.078 0.000 1.045 170 V CA -0.352 61.920 62.300 -0.046 0.000 0.938 170 V CB 1.547 33.325 31.823 -0.076 0.000 0.986 170 V HN 0.041 nan 8.190 nan 0.000 0.467 171 E N 2.373 122.418 120.200 -0.259 0.000 2.147 171 E HA -0.228 4.130 4.350 0.013 0.000 0.199 171 E C 1.663 178.130 176.600 -0.222 0.000 1.005 171 E CA 1.700 57.928 56.400 -0.287 0.000 0.810 171 E CB -0.270 29.155 29.700 -0.459 0.000 0.736 171 E HN 0.738 nan 8.360 nan 0.000 0.460 172 H N -0.132 118.896 119.070 -0.069 0.000 2.559 172 H HA 0.098 4.662 4.556 0.013 0.000 0.273 172 H C 0.072 175.479 175.328 0.132 0.000 1.000 172 H CA 0.896 56.962 56.048 0.031 0.000 1.195 172 H CB -0.248 29.557 29.762 0.071 0.000 1.368 172 H HN 0.012 nan 8.280 nan 0.000 0.592 173 T N 3.089 117.783 114.554 0.234 0.000 2.727 173 T HA 0.127 4.485 4.350 0.013 0.000 0.298 173 T C 0.549 175.323 174.700 0.123 0.000 0.942 173 T CA -0.436 61.801 62.100 0.229 0.000 0.997 173 T CB 0.998 70.069 68.868 0.337 0.000 0.917 173 T HN 0.249 nan 8.240 nan 0.000 0.487 174 Q N 2.183 122.022 119.800 0.064 0.000 2.300 174 Q HA 0.063 4.410 4.340 0.013 0.000 0.280 174 Q C -0.168 175.845 176.000 0.022 0.000 1.033 174 Q CA 0.162 55.905 55.803 -0.100 0.000 0.903 174 Q CB 0.098 28.781 28.738 -0.092 0.000 1.195 174 Q HN 0.794 nan 8.270 nan 0.000 0.386 175 Y N -0.228 120.128 120.300 0.092 0.000 4.668 175 Y HA -0.299 4.259 4.550 0.012 0.000 0.234 175 Y C 1.403 177.394 175.900 0.151 0.000 1.056 175 Y CA 0.572 58.736 58.100 0.106 0.000 2.025 175 Y CB -2.102 36.420 38.460 0.103 0.000 1.613 175 Y HN 0.912 nan 8.280 nan 0.000 0.653 176 G N -0.005 108.940 108.800 0.242 0.000 2.418 176 G HA2 -0.249 3.719 3.960 0.013 0.000 0.217 176 G HA3 -0.249 3.719 3.960 0.013 0.000 0.217 176 G C 1.639 176.747 174.900 0.346 0.000 1.158 176 G CA 1.088 46.373 45.100 0.308 0.000 0.771 176 G HN 0.506 nan 8.290 nan 0.000 0.545 177 R N 0.234 120.870 120.500 0.227 0.000 2.115 177 R HA -0.026 4.322 4.340 0.013 0.000 0.230 177 R C 2.120 178.550 176.300 0.216 0.000 1.111 177 R CA 1.270 57.488 56.100 0.198 0.000 0.976 177 R CB -0.147 30.191 30.300 0.063 0.000 0.870 177 R HN 0.263 nan 8.270 nan 0.000 0.445 178 D N 0.680 121.199 120.400 0.198 0.000 2.144 178 D HA -0.124 4.524 4.640 0.013 0.000 0.200 178 D C 1.887 178.255 176.300 0.114 0.000 0.978 178 D CA 1.018 55.118 54.000 0.166 0.000 0.833 178 D CB -0.055 40.878 40.800 0.222 0.000 0.961 178 D HN 0.244 nan 8.370 nan 0.000 0.470 179 I N 0.144 120.780 120.570 0.111 0.000 2.208 179 I HA -0.277 3.901 4.170 0.013 0.000 0.245 179 I C 2.154 178.201 176.117 -0.117 0.000 1.097 179 I CA 0.978 62.236 61.300 -0.070 0.000 1.363 179 I CB -0.283 37.642 38.000 -0.126 0.000 1.051 179 I HN -0.098 nan 8.210 nan 0.000 0.413 180 F N 0.861 120.810 119.950 -0.002 0.000 2.186 180 F HA -0.115 4.418 4.527 0.011 0.000 0.299 180 F C 2.718 178.542 175.800 0.039 0.000 1.090 180 F CA 1.240 59.258 58.000 0.029 0.000 1.307 180 F CB -0.408 38.602 39.000 0.016 0.000 1.019 180 F HN -0.134 nan 8.300 nan 0.000 0.489 181 R N 0.156 120.768 120.500 0.187 0.000 2.091 181 R HA -0.168 4.180 4.340 0.013 0.000 0.238 181 R C 1.960 178.274 176.300 0.024 0.000 1.136 181 R CA 1.517 57.668 56.100 0.086 0.000 0.959 181 R CB -0.531 29.808 30.300 0.065 0.000 0.856 181 R HN 0.258 nan 8.270 nan 0.000 0.437 182 N N 0.432 119.129 118.700 -0.005 0.000 2.120 182 N HA -0.186 4.562 4.740 0.013 0.000 0.188 182 N C 1.506 176.950 175.510 -0.109 0.000 1.024 182 N CA 1.130 54.134 53.050 -0.077 0.000 0.852 182 N CB -0.394 38.015 38.487 -0.130 0.000 1.003 182 N HN 0.113 nan 8.380 nan 0.000 0.424 183 F N 1.613 121.414 119.950 -0.249 0.000 2.171 183 F HA 0.017 4.549 4.527 0.009 0.000 0.300 183 F C 2.070 177.788 175.800 -0.135 0.000 1.090 183 F CA 0.795 58.634 58.000 -0.268 0.000 1.293 183 F CB -0.305 38.520 39.000 -0.291 0.000 1.013 183 F HN -0.075 nan 8.300 nan 0.000 0.486 184 I N -0.045 120.438 120.570 -0.144 0.000 2.226 184 I HA -0.217 3.961 4.170 0.013 0.000 0.245 184 I C 2.771 178.771 176.117 -0.196 0.000 1.100 184 I CA 1.422 62.607 61.300 -0.192 0.000 1.374 184 I CB -1.292 36.682 38.000 -0.044 0.000 1.057 184 I HN 0.255 nan 8.210 nan 0.000 0.413 185 G N 1.024 109.743 108.800 -0.135 0.000 2.442 185 G HA2 -0.216 3.752 3.960 0.013 0.000 0.219 185 G HA3 -0.216 3.752 3.960 0.013 0.000 0.219 185 G C 1.715 176.538 174.900 -0.129 0.000 1.141 185 G CA 0.689 45.724 45.100 -0.108 0.000 0.763 185 G HN 0.319 nan 8.290 nan 0.000 0.554 186 I N 0.293 120.747 120.570 -0.192 0.000 2.179 186 I HA -0.200 3.978 4.170 0.013 0.000 0.242 186 I C 2.799 178.828 176.117 -0.145 0.000 1.088 186 I CA 0.686 61.889 61.300 -0.162 0.000 1.357 186 I CB -0.242 37.623 38.000 -0.226 0.000 1.051 186 I HN 0.192 nan 8.210 nan 0.000 0.409 187 C N 0.626 119.731 119.300 -0.325 0.000 2.425 187 C HA -0.146 4.321 4.460 0.013 0.000 0.277 187 C C 3.155 178.093 174.990 -0.085 0.000 1.280 187 C CA 0.885 59.752 59.018 -0.253 0.000 1.744 187 C CB -1.304 26.179 27.740 -0.429 0.000 1.989 187 C HN 0.601 nan 8.230 nan 0.000 0.491 188 A N -0.252 122.511 122.820 -0.096 0.000 1.898 188 A HA -0.172 4.156 4.320 0.013 0.000 0.216 188 A C 2.331 179.907 177.584 -0.013 0.000 1.181 188 A CA 2.176 54.184 52.037 -0.048 0.000 0.620 188 A CB -0.908 18.058 19.000 -0.056 0.000 0.819 188 A HN 0.518 nan 8.150 nan 0.000 0.442 189 S N -2.034 113.661 115.700 -0.008 0.000 2.355 189 S HA -0.184 4.293 4.470 0.013 0.000 0.222 189 S C 1.901 176.523 174.600 0.037 0.000 1.031 189 S CA 1.521 59.726 58.200 0.008 0.000 0.993 189 S CB -0.562 62.642 63.200 0.006 0.000 0.859 189 S HN 0.621 nan 8.310 nan 0.000 0.453 190 Y N 2.395 122.676 120.300 -0.031 0.000 2.165 190 Y HA -0.137 4.421 4.550 0.013 0.000 0.286 190 Y C 2.551 178.449 175.900 -0.003 0.000 1.155 190 Y CA 2.306 60.405 58.100 -0.003 0.000 1.164 190 Y CB -0.431 38.038 38.460 0.015 0.000 0.978 190 Y HN 0.241 nan 8.280 nan 0.000 0.513 191 R N 0.380 120.976 120.500 0.159 0.000 2.091 191 R HA -0.219 4.129 4.340 0.013 0.000 0.238 191 R C 2.342 178.630 176.300 -0.021 0.000 1.136 191 R CA 1.996 58.139 56.100 0.073 0.000 0.959 191 R CB -0.426 29.903 30.300 0.048 0.000 0.856 191 R HN 0.486 nan 8.270 nan 0.000 0.437 192 E N 0.216 120.398 120.200 -0.031 0.000 2.077 192 E HA -0.187 4.171 4.350 0.013 0.000 0.193 192 E C 2.013 178.568 176.600 -0.075 0.000 0.989 192 E CA 1.480 57.853 56.400 -0.044 0.000 0.800 192 E CB -0.065 29.615 29.700 -0.034 0.000 0.746 192 E HN 0.401 nan 8.360 nan 0.000 0.452 193 I N 1.289 121.788 120.570 -0.117 0.000 2.208 193 I HA -0.305 3.872 4.170 0.013 0.000 0.245 193 I C 2.497 178.512 176.117 -0.170 0.000 1.097 193 I CA 0.982 62.191 61.300 -0.151 0.000 1.363 193 I CB -0.174 37.703 38.000 -0.206 0.000 1.051 193 I HN 0.071 nan 8.210 nan 0.000 0.413 194 Q N 0.726 120.393 119.800 -0.222 0.000 2.167 194 Q HA -0.127 4.220 4.340 0.013 0.000 0.202 194 Q C 2.127 178.080 176.000 -0.077 0.000 0.970 194 Q CA 1.294 56.999 55.803 -0.162 0.000 0.855 194 Q CB -0.341 28.309 28.738 -0.147 0.000 0.911 194 Q HN 0.520 nan 8.270 nan 0.000 0.438 195 K N 0.603 120.968 120.400 -0.060 0.000 2.031 195 K HA -0.118 4.209 4.320 0.013 0.000 0.205 195 K C 1.903 178.482 176.600 -0.035 0.000 1.049 195 K CA 0.916 57.182 56.287 -0.035 0.000 0.939 195 K CB 0.077 32.561 32.500 -0.026 0.000 0.717 195 K HN 0.045 nan 8.250 nan 0.000 0.438 196 E N 0.753 120.927 120.200 -0.043 0.000 2.338 196 E HA -0.015 4.342 4.350 0.013 0.000 0.197 196 E C 0.370 176.949 176.600 -0.034 0.000 1.007 196 E CA 0.584 56.963 56.400 -0.035 0.000 0.849 196 E CB 0.075 29.753 29.700 -0.036 0.000 0.774 196 E HN 0.198 nan 8.360 nan 0.000 0.506 197 N N 0.000 118.675 118.700 -0.041 0.000 1.763 197 N HA 0.000 4.748 4.740 0.013 0.000 0.220 197 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 197 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667