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 3bj8_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPKE HWTPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLXXXX DATA SEQUENCE GWRLFKIDKE YLLKMAA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.797 176.600 0.329 0.000 0.988 3 K CA 0.000 56.404 56.287 0.195 0.000 0.838 3 K CB 0.000 32.628 32.500 0.214 0.000 1.064 4 F N 0.799 120.817 119.950 0.113 0.000 2.664 4 F HA 0.753 5.280 4.527 0.000 0.000 0.317 4 F C -1.077 174.782 175.800 0.099 0.000 1.108 4 F CA -1.006 57.066 58.000 0.120 0.000 0.957 4 F CB 1.470 40.545 39.000 0.125 0.000 1.365 4 F HN -0.123 nan 8.300 nan 0.000 0.475 5 K N 1.859 122.391 120.400 0.221 0.000 2.553 5 K HA 0.646 4.966 4.320 0.000 0.000 0.250 5 K C -2.295 174.428 176.600 0.204 0.000 0.953 5 K CA -0.618 55.730 56.287 0.102 0.000 0.800 5 K CB 1.964 34.504 32.500 0.067 0.000 1.243 5 K HN 0.710 nan 8.250 nan 0.000 0.435 6 I N 5.137 125.818 120.570 0.185 0.000 2.321 6 I HA 0.418 4.588 4.170 0.000 0.000 0.291 6 I C -0.109 176.089 176.117 0.135 0.000 0.998 6 I CA -0.126 61.287 61.300 0.189 0.000 1.227 6 I CB 1.246 39.369 38.000 0.205 0.000 1.368 6 I HN 0.597 nan 8.210 nan 0.000 0.466 7 R N 5.284 125.867 120.500 0.138 0.000 2.774 7 R HA 0.785 5.125 4.340 0.000 0.000 0.272 7 R C -3.116 173.272 176.300 0.146 0.000 1.000 7 R CA -2.021 54.153 56.100 0.122 0.000 0.906 7 R CB 1.016 31.378 30.300 0.104 0.000 1.227 7 R HN 0.116 nan 8.270 nan 0.000 0.468 8 P HA 0.078 nan 4.420 nan 0.000 0.269 8 P C -0.675 176.743 177.300 0.197 0.000 1.215 8 P CA -0.051 63.160 63.100 0.185 0.000 0.780 8 P CB 0.795 32.599 31.700 0.173 0.000 0.898 9 A N 1.841 124.816 122.820 0.259 0.000 2.296 9 A HA 0.626 4.946 4.320 0.000 0.000 0.264 9 A C 0.344 178.084 177.584 0.259 0.000 1.097 9 A CA 0.249 52.444 52.037 0.264 0.000 0.811 9 A CB -0.225 18.995 19.000 0.367 0.000 1.072 9 A HN 0.620 nan 8.150 nan 0.000 0.495 10 T N -3.910 110.619 114.554 -0.043 0.000 2.865 10 T HA 0.606 4.957 4.350 0.000 0.000 0.294 10 T C 0.867 174.897 174.700 -1.117 0.000 1.119 10 T CA 0.012 61.816 62.100 -0.494 0.000 1.007 10 T CB 1.212 69.940 68.868 -0.233 0.000 1.225 10 T HN 1.472 nan 8.240 nan 0.000 0.515 11 A N 0.849 122.789 122.820 -1.468 0.000 2.024 11 A HA -0.003 4.318 4.320 0.000 0.000 0.220 11 A C 2.345 179.680 177.584 -0.414 0.000 1.164 11 A CA 2.116 53.562 52.037 -0.985 0.000 0.643 11 A CB -1.446 17.241 19.000 -0.523 0.000 0.806 11 A HN 0.814 nan 8.150 nan 0.000 0.451 12 S N 0.207 115.714 115.700 -0.321 0.000 2.402 12 S HA -0.095 4.376 4.470 0.000 0.000 0.229 12 S C 1.138 175.658 174.600 -0.133 0.000 1.021 12 S CA 1.149 59.246 58.200 -0.172 0.000 0.974 12 S CB -0.253 62.870 63.200 -0.127 0.000 0.800 12 S HN 0.647 nan 8.310 nan 0.000 0.484 13 D N 0.699 121.017 120.400 -0.137 0.000 2.349 13 D HA 0.093 4.733 4.640 0.000 0.000 0.224 13 D C 1.469 177.732 176.300 -0.061 0.000 1.029 13 D CA 0.162 54.115 54.000 -0.078 0.000 0.879 13 D CB -0.362 40.423 40.800 -0.025 0.000 0.906 13 D HN 0.340 nan 8.370 nan 0.000 0.528 14 C N 0.185 119.453 119.300 -0.052 0.000 2.411 14 C HA -0.118 4.343 4.460 0.000 0.000 0.279 14 C C 2.966 177.920 174.990 -0.060 0.000 1.288 14 C CA 0.786 59.803 59.018 -0.001 0.000 1.764 14 C CB -0.853 26.919 27.740 0.053 0.000 1.974 14 C HN 0.319 nan 8.230 nan 0.000 0.498 15 S N 0.473 116.127 115.700 -0.076 0.000 2.399 15 S HA -0.169 4.301 4.470 0.000 0.000 0.231 15 S C 1.236 175.746 174.600 -0.149 0.000 1.022 15 S CA 1.919 60.062 58.200 -0.094 0.000 0.983 15 S CB -0.311 62.843 63.200 -0.077 0.000 0.803 15 S HN 0.649 nan 8.310 nan 0.000 0.480 16 D N 0.617 120.916 120.400 -0.167 0.000 2.194 16 D HA 0.115 4.755 4.640 0.000 0.000 0.204 16 D C 1.752 177.890 176.300 -0.271 0.000 0.964 16 D CA 0.643 54.502 54.000 -0.234 0.000 0.846 16 D CB -0.067 40.615 40.800 -0.196 0.000 0.962 16 D HN 0.391 nan 8.370 nan 0.000 0.490 17 I N 0.255 120.672 120.570 -0.254 0.000 2.252 17 I HA -0.193 3.977 4.170 0.000 0.000 0.245 17 I C 2.085 177.945 176.117 -0.428 0.000 1.102 17 I CA 0.483 61.529 61.300 -0.424 0.000 1.385 17 I CB -0.075 37.772 38.000 -0.255 0.000 1.064 17 I HN 0.062 nan 8.210 nan 0.000 0.414 18 L N 1.239 122.308 121.223 -0.255 0.000 2.012 18 L HA -0.224 4.116 4.340 0.000 0.000 0.210 18 L C 2.678 179.424 176.870 -0.207 0.000 1.073 18 L CA 1.831 56.550 54.840 -0.201 0.000 0.748 18 L CB -0.728 41.253 42.059 -0.130 0.000 0.891 18 L HN 0.120 nan 8.230 nan 0.000 0.431 19 R N -1.092 119.280 120.500 -0.213 0.000 2.091 19 R HA -0.199 4.142 4.340 0.000 0.000 0.238 19 R C 2.112 178.302 176.300 -0.183 0.000 1.136 19 R CA 1.877 57.861 56.100 -0.194 0.000 0.959 19 R CB -0.286 29.860 30.300 -0.256 0.000 0.856 19 R HN 0.345 nan 8.270 nan 0.000 0.437 20 L N 0.770 121.845 121.223 -0.247 0.000 2.109 20 L HA -0.116 4.225 4.340 0.000 0.000 0.207 20 L C 2.242 178.974 176.870 -0.230 0.000 1.086 20 L CA 1.193 55.925 54.840 -0.181 0.000 0.760 20 L CB -0.529 41.369 42.059 -0.267 0.000 0.910 20 L HN 0.237 nan 8.230 nan 0.000 0.437 21 I N -0.248 120.148 120.570 -0.291 0.000 2.163 21 I HA -0.308 3.862 4.170 0.000 0.000 0.243 21 I C 2.327 178.359 176.117 -0.140 0.000 1.085 21 I CA 1.460 62.669 61.300 -0.151 0.000 1.347 21 I CB -0.961 36.958 38.000 -0.134 0.000 1.044 21 I HN 0.343 nan 8.210 nan 0.000 0.408 22 K N 0.340 120.658 120.400 -0.137 0.000 2.155 22 K HA -0.176 4.144 4.320 0.000 0.000 0.203 22 K C 2.022 178.559 176.600 -0.106 0.000 1.052 22 K CA 0.954 57.179 56.287 -0.104 0.000 0.948 22 K CB -0.103 32.345 32.500 -0.086 0.000 0.728 22 K HN 0.314 nan 8.250 nan 0.000 0.448 23 E N 0.806 120.931 120.200 -0.124 0.000 2.204 23 E HA -0.172 4.178 4.350 0.000 0.000 0.194 23 E C 1.884 178.405 176.600 -0.133 0.000 0.989 23 E CA 0.482 56.838 56.400 -0.074 0.000 0.824 23 E CB 0.151 29.864 29.700 0.023 0.000 0.756 23 E HN 0.088 nan 8.360 nan 0.000 0.477 24 L N 0.460 121.428 121.223 -0.425 0.000 2.072 24 L HA 0.049 4.390 4.340 0.000 0.000 0.205 24 L C 2.140 178.919 176.870 -0.151 0.000 1.079 24 L CA 2.001 56.496 54.840 -0.575 0.000 0.752 24 L CB -0.624 41.012 42.059 -0.705 0.000 0.906 24 L HN 0.073 nan 8.230 nan 0.000 0.436 25 A N -0.387 122.373 122.820 -0.099 0.000 2.015 25 A HA -0.184 4.136 4.320 0.000 0.000 0.219 25 A C 2.332 179.914 177.584 -0.003 0.000 1.163 25 A CA 1.501 53.523 52.037 -0.026 0.000 0.646 25 A CB -0.676 18.306 19.000 -0.031 0.000 0.806 25 A HN 0.446 nan 8.150 nan 0.000 0.448 26 K N -0.549 119.833 120.400 -0.030 0.000 2.103 26 K HA -0.207 4.113 4.320 0.000 0.000 0.207 26 K C 1.469 177.925 176.600 -0.240 0.000 1.048 26 K CA 1.753 57.950 56.287 -0.149 0.000 0.930 26 K CB -0.531 31.863 32.500 -0.178 0.000 0.716 26 K HN 0.506 nan 8.250 nan 0.000 0.444 27 Y N 1.332 121.513 120.300 -0.198 0.000 2.384 27 Y HA -0.135 4.415 4.550 0.000 0.000 0.289 27 Y C 1.376 177.259 175.900 -0.028 0.000 1.152 27 Y CA 1.395 59.419 58.100 -0.127 0.000 1.258 27 Y CB 0.068 38.510 38.460 -0.030 0.000 0.979 27 Y HN 0.288 nan 8.280 nan 0.000 0.549 28 E N -1.929 118.356 120.200 0.143 0.000 2.548 28 E HA 0.047 4.397 4.350 0.000 0.000 0.206 28 E C -0.687 176.088 176.600 0.293 0.000 1.005 28 E CA -0.190 56.343 56.400 0.221 0.000 0.951 28 E CB 0.061 29.850 29.700 0.148 0.000 1.035 28 E HN 0.376 nan 8.360 nan 0.000 0.470 29 Y N 0.009 120.318 120.300 0.015 0.000 3.396 29 Y HA -0.276 4.274 4.550 0.000 0.000 0.214 29 Y C 0.607 176.507 175.900 -0.001 0.000 1.203 29 Y CA 0.792 58.889 58.100 -0.005 0.000 1.401 29 Y CB -2.204 36.248 38.460 -0.014 0.000 1.409 29 Y HN 0.251 nan 8.280 nan 0.000 0.594 30 M N 0.075 119.727 119.600 0.088 0.000 2.809 30 M HA 0.122 4.603 4.480 0.000 0.000 0.388 30 M C 1.292 177.604 176.300 0.020 0.000 1.248 30 M CA -0.046 55.289 55.300 0.059 0.000 0.885 30 M CB 0.438 33.075 32.600 0.061 0.000 1.386 30 M HN 0.251 nan 8.290 nan 0.000 0.509 31 E N 0.626 120.825 120.200 -0.002 0.000 2.515 31 E HA -0.175 4.176 4.350 0.000 0.000 0.201 31 E C 0.237 176.829 176.600 -0.014 0.000 1.071 31 E CA 1.078 57.465 56.400 -0.022 0.000 0.880 31 E CB -0.220 29.454 29.700 -0.043 0.000 0.828 31 E HN 0.584 nan 8.360 nan 0.000 0.540 32 D N 0.136 120.537 120.400 0.001 0.000 2.379 32 D HA -0.067 4.573 4.640 0.000 0.000 0.208 32 D C 1.419 177.720 176.300 0.001 0.000 1.065 32 D CA 0.017 54.018 54.000 0.001 0.000 0.848 32 D CB -0.033 40.773 40.800 0.009 0.000 0.949 32 D HN -0.051 nan 8.370 nan 0.000 0.509 33 Q N 0.393 120.196 119.800 0.004 0.000 2.435 33 Q HA 0.091 4.432 4.340 0.000 0.000 0.207 33 Q C 0.449 176.447 176.000 -0.004 0.000 0.956 33 Q CA 0.204 56.011 55.803 0.006 0.000 0.917 33 Q CB 0.446 29.192 28.738 0.014 0.000 0.997 33 Q HN 0.224 nan 8.270 nan 0.000 0.497 34 V N 3.949 123.856 119.914 -0.012 0.000 2.364 34 V HA 0.002 4.122 4.120 0.000 0.000 0.252 34 V C 1.550 177.631 176.094 -0.023 0.000 1.075 34 V CA 0.165 62.451 62.300 -0.022 0.000 1.033 34 V CB -0.441 31.361 31.823 -0.035 0.000 1.116 34 V HN 0.283 nan 8.190 nan 0.000 0.488 35 I N 2.264 122.822 120.570 -0.021 0.000 3.728 35 I HA 0.250 4.420 4.170 0.000 0.000 0.307 35 I C 0.692 176.793 176.117 -0.027 0.000 1.276 35 I CA 0.258 61.545 61.300 -0.021 0.000 1.285 35 I CB 0.134 38.123 38.000 -0.018 0.000 1.038 35 I HN 0.298 nan 8.210 nan 0.000 0.445 36 L N 2.705 123.908 121.223 -0.033 0.000 2.426 36 L HA 0.283 4.623 4.340 0.000 0.000 0.271 36 L C 0.649 177.497 176.870 -0.036 0.000 1.169 36 L CA 0.038 54.855 54.840 -0.038 0.000 0.836 36 L CB 1.169 43.198 42.059 -0.050 0.000 1.112 36 L HN 0.390 nan 8.230 nan 0.000 0.465 37 T N -2.385 112.152 114.554 -0.028 0.000 2.926 37 T HA 0.198 4.548 4.350 0.000 0.000 0.289 37 T C 0.672 175.362 174.700 -0.017 0.000 1.054 37 T CA -0.818 61.267 62.100 -0.024 0.000 1.015 37 T CB 1.749 70.607 68.868 -0.017 0.000 1.167 37 T HN 0.675 nan 8.240 nan 0.000 0.526 38 E N 0.163 120.352 120.200 -0.018 0.000 2.130 38 E HA -0.204 4.147 4.350 0.000 0.000 0.196 38 E C 1.762 178.374 176.600 0.020 0.000 0.998 38 E CA 1.046 57.442 56.400 -0.007 0.000 0.806 38 E CB 0.017 29.706 29.700 -0.018 0.000 0.738 38 E HN 0.440 nan 8.360 nan 0.000 0.459 39 K N 0.852 121.261 120.400 0.014 0.000 2.032 39 K HA -0.168 4.153 4.320 0.000 0.000 0.209 39 K C 1.744 178.371 176.600 0.045 0.000 1.048 39 K CA 1.565 57.867 56.287 0.026 0.000 0.927 39 K CB -0.386 32.122 32.500 0.013 0.000 0.712 39 K HN 0.302 nan 8.250 nan 0.000 0.441 40 D N 0.899 121.318 120.400 0.031 0.000 2.092 40 D HA -0.170 4.470 4.640 0.000 0.000 0.193 40 D C 2.175 178.534 176.300 0.098 0.000 0.994 40 D CA 0.997 55.019 54.000 0.037 0.000 0.828 40 D CB -0.257 40.544 40.800 0.002 0.000 0.963 40 D HN 0.143 nan 8.370 nan 0.000 0.450 41 L N 0.774 122.062 121.223 0.109 0.000 2.079 41 L HA -0.228 4.112 4.340 0.000 0.000 0.210 41 L C 2.677 179.763 176.870 0.360 0.000 1.081 41 L CA 1.220 56.196 54.840 0.227 0.000 0.752 41 L CB -0.389 41.748 42.059 0.132 0.000 0.896 41 L HN 0.045 nan 8.230 nan 0.000 0.433 42 Q N -0.346 119.603 119.800 0.248 0.000 2.046 42 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 42 Q C 2.131 178.289 176.000 0.264 0.000 0.975 42 Q CA 1.452 57.428 55.803 0.289 0.000 0.836 42 Q CB -0.083 28.736 28.738 0.135 0.000 0.896 42 Q HN 0.563 nan 8.270 nan 0.000 0.428 43 E N 0.770 121.069 120.200 0.165 0.000 2.047 43 E HA -0.168 4.183 4.350 0.000 0.000 0.191 43 E C 1.606 178.286 176.600 0.134 0.000 0.987 43 E CA 1.088 57.564 56.400 0.127 0.000 0.799 43 E CB 0.034 29.784 29.700 0.083 0.000 0.752 43 E HN 0.323 nan 8.360 nan 0.000 0.449 44 D N -0.239 120.251 120.400 0.150 0.000 2.178 44 D HA -0.084 4.556 4.640 0.000 0.000 0.202 44 D C 1.845 178.157 176.300 0.020 0.000 0.974 44 D CA 1.216 55.332 54.000 0.193 0.000 0.841 44 D CB -0.246 40.679 40.800 0.209 0.000 0.953 44 D HN 0.272 nan 8.370 nan 0.000 0.478 45 G N -1.131 107.571 108.800 -0.162 0.000 2.656 45 G HA2 0.001 3.961 3.960 0.000 0.000 0.211 45 G HA3 0.001 3.961 3.960 0.000 0.000 0.211 45 G C 0.588 174.793 174.900 -1.158 0.000 1.137 45 G CA -0.174 44.308 45.100 -1.030 0.000 0.802 45 G HN 0.147 nan 8.290 nan 0.000 0.527 46 F N 1.249 121.119 119.950 -0.133 0.000 2.835 46 F HA 0.469 4.996 4.527 -0.000 0.000 0.342 46 F C 1.262 177.040 175.800 -0.035 0.000 1.202 46 F CA -1.036 56.914 58.000 -0.084 0.000 1.240 46 F CB 0.802 39.775 39.000 -0.044 0.000 1.005 46 F HN 0.145 nan 8.300 nan 0.000 0.507 47 G N -0.186 108.635 108.800 0.036 0.000 2.543 47 G HA2 0.186 4.146 3.960 0.000 0.000 0.267 47 G HA3 0.186 4.146 3.960 0.000 0.000 0.267 47 G C 0.663 175.582 174.900 0.031 0.000 1.406 47 G CA -0.159 44.981 45.100 0.067 0.000 1.048 47 G HN 0.149 nan 8.290 nan 0.000 0.548 48 E N -1.226 119.008 120.200 0.056 0.000 2.265 48 E HA -0.101 4.249 4.350 0.000 0.000 0.196 48 E C 0.209 176.838 176.600 0.047 0.000 0.996 48 E CA 0.845 57.273 56.400 0.047 0.000 0.832 48 E CB -0.157 29.575 29.700 0.055 0.000 0.756 48 E HN 0.462 nan 8.360 nan 0.000 0.491 49 H N -0.378 118.627 119.070 -0.108 0.000 3.013 49 H HA 0.342 4.899 4.556 0.000 0.000 0.326 49 H C -2.603 172.483 175.328 -0.403 0.000 0.973 49 H CA -2.596 53.289 56.048 -0.272 0.000 1.369 49 H CB 1.448 30.985 29.762 -0.374 0.000 1.598 49 H HN -0.102 nan 8.280 nan 0.000 0.518 50 P HA 0.055 nan 4.420 nan 0.000 0.282 50 P C -0.204 176.479 177.300 -1.029 0.000 1.274 50 P CA -0.022 62.556 63.100 -0.870 0.000 0.770 50 P CB 0.544 31.737 31.700 -0.844 0.000 0.867 51 F N 3.176 122.773 119.950 -0.589 0.000 2.765 51 F HA 0.125 4.652 4.527 0.000 0.000 0.302 51 F C 0.858 176.522 175.800 -0.228 0.000 1.111 51 F CA 0.393 58.205 58.000 -0.314 0.000 1.359 51 F CB -0.029 38.913 39.000 -0.096 0.000 1.097 51 F HN 0.342 nan 8.300 nan 0.000 0.577 52 Y N -3.402 116.679 120.300 -0.365 0.000 2.779 52 Y HA 0.577 5.128 4.550 0.001 0.000 0.340 52 Y C -1.489 173.938 175.900 -0.789 0.000 1.252 52 Y CA -2.046 55.846 58.100 -0.347 0.000 1.072 52 Y CB 0.828 39.240 38.460 -0.079 0.000 1.343 52 Y HN -0.189 nan 8.280 nan 0.000 0.450 53 H N 0.058 118.933 119.070 -0.325 0.000 2.806 53 H HA 0.720 5.276 4.556 0.000 0.000 0.367 53 H C -1.438 173.702 175.328 -0.314 0.000 1.136 53 H CA -0.817 54.883 56.048 -0.581 0.000 1.178 53 H CB 2.206 31.291 29.762 -1.128 0.000 1.718 53 H HN 0.956 nan 8.280 nan 0.000 0.540 54 C N 2.931 122.296 119.300 0.108 0.000 2.626 54 C HA 0.526 4.987 4.460 0.000 0.000 0.310 54 C C -0.192 174.975 174.990 0.294 0.000 1.191 54 C CA -0.669 58.514 59.018 0.275 0.000 1.517 54 C CB 1.454 29.449 27.740 0.424 0.000 2.102 54 C HN 0.558 nan 8.230 nan 0.000 0.479 55 L N 3.371 124.781 121.223 0.312 0.000 2.341 55 L HA 0.796 5.136 4.340 0.000 0.000 0.278 55 L C -0.160 176.879 176.870 0.280 0.000 1.005 55 L CA -0.407 54.592 54.840 0.266 0.000 0.818 55 L CB 1.588 43.781 42.059 0.223 0.000 1.259 55 L HN 0.600 nan 8.230 nan 0.000 0.418 56 V N 0.110 120.166 119.914 0.237 0.000 2.919 56 V HA 0.908 5.028 4.120 0.000 0.000 0.316 56 V C -0.090 176.116 176.094 0.187 0.000 1.077 56 V CA -0.798 61.636 62.300 0.223 0.000 0.977 56 V CB 1.717 33.639 31.823 0.165 0.000 1.039 56 V HN 0.784 nan 8.190 nan 0.000 0.441 57 A N 1.998 124.915 122.820 0.161 0.000 2.258 57 A HA 0.721 5.041 4.320 0.000 0.000 0.316 57 A C -0.255 177.398 177.584 0.115 0.000 1.279 57 A CA -0.444 51.685 52.037 0.154 0.000 0.876 57 A CB 0.512 19.562 19.000 0.083 0.000 1.170 57 A HN 0.990 nan 8.150 nan 0.000 0.520 58 E N 1.957 122.256 120.200 0.165 0.000 2.176 58 E HA 0.531 4.881 4.350 0.000 0.000 0.267 58 E C -0.713 176.016 176.600 0.215 0.000 0.893 58 E CA -0.629 55.859 56.400 0.145 0.000 0.761 58 E CB 1.622 31.401 29.700 0.131 0.000 1.133 58 E HN 0.661 nan 8.360 nan 0.000 0.409 59 V N 2.034 122.083 119.914 0.225 0.000 2.769 59 V HA 0.700 4.820 4.120 0.000 0.000 0.312 59 V C -2.399 173.937 176.094 0.403 0.000 1.058 59 V CA -2.265 60.232 62.300 0.328 0.000 0.952 59 V CB 1.220 33.253 31.823 0.350 0.000 1.019 59 V HN 0.610 nan 8.190 nan 0.000 0.445 60 P HA 0.124 nan 4.420 nan 0.000 0.272 60 P C 0.466 177.791 177.300 0.040 0.000 1.230 60 P CA -0.282 62.952 63.100 0.222 0.000 0.788 60 P CB 1.027 32.805 31.700 0.131 0.000 0.949 61 K N 1.135 121.315 120.400 -0.368 0.000 2.173 61 K HA -0.242 4.078 4.320 0.000 0.000 0.207 61 K C 1.883 177.933 176.600 -0.916 0.000 1.046 61 K CA 1.880 57.256 56.287 -1.519 0.000 0.929 61 K CB -0.174 31.570 32.500 -1.260 0.000 0.720 61 K HN 0.477 nan 8.250 nan 0.000 0.453 62 E N -0.483 119.423 120.200 -0.489 0.000 2.209 62 E HA -0.200 4.150 4.350 0.000 0.000 0.196 62 E C 0.464 176.808 176.600 -0.427 0.000 0.993 62 E CA 0.951 57.079 56.400 -0.454 0.000 0.819 62 E CB 0.126 29.530 29.700 -0.493 0.000 0.745 62 E HN 0.487 nan 8.360 nan 0.000 0.477 63 H N -1.101 118.013 119.070 0.072 0.000 2.475 63 H HA 0.060 4.616 4.556 0.000 0.000 0.276 63 H C -0.232 175.373 175.328 0.462 0.000 1.126 63 H CA -0.411 55.802 56.048 0.275 0.000 1.023 63 H CB -0.320 29.651 29.762 0.348 0.000 1.669 63 H HN 0.111 nan 8.280 nan 0.000 0.573 64 W N 2.541 123.974 121.300 0.222 0.000 1.979 64 W HA 0.078 4.738 4.660 0.000 0.000 0.359 64 W C 1.362 178.023 176.519 0.237 0.000 1.354 64 W CA -0.305 57.142 57.345 0.172 0.000 1.359 64 W CB 0.019 29.529 29.460 0.083 0.000 1.248 64 W HN 0.029 nan 8.180 nan 0.000 0.641 65 T N -2.129 112.668 114.554 0.406 0.000 2.862 65 T HA 0.289 4.639 4.350 0.000 0.000 0.276 65 T C -1.768 173.063 174.700 0.220 0.000 0.974 65 T CA -1.516 60.787 62.100 0.338 0.000 0.966 65 T CB 1.310 70.352 68.868 0.290 0.000 1.072 65 T HN 0.003 nan 8.240 nan 0.000 0.538 66 P HA -0.139 nan 4.420 nan 0.000 0.216 66 P C 1.356 178.688 177.300 0.053 0.000 1.150 66 P CA 1.045 64.210 63.100 0.107 0.000 0.843 66 P CB 0.029 31.784 31.700 0.092 0.000 0.787 67 E N -1.282 118.921 120.200 0.006 0.000 2.489 67 E HA 0.103 4.454 4.350 0.000 0.000 0.193 67 E C 1.094 177.495 176.600 -0.331 0.000 1.057 67 E CA 0.801 57.121 56.400 -0.135 0.000 0.866 67 E CB -0.879 28.751 29.700 -0.117 0.000 0.916 67 E HN 0.214 nan 8.360 nan 0.000 0.500 68 G N 1.576 110.266 108.800 -0.183 0.000 2.248 68 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 68 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 68 G C -0.668 173.898 174.900 -0.556 0.000 1.085 68 G CA 0.135 45.135 45.100 -0.166 0.000 0.845 68 G HN 0.522 nan 8.290 nan 0.000 0.494 69 H N -0.427 118.502 119.070 -0.234 0.000 2.472 69 H HA 0.568 5.124 4.556 0.000 0.000 0.338 69 H C 1.406 176.452 175.328 -0.469 0.000 1.133 69 H CA -0.152 55.671 56.048 -0.375 0.000 1.216 69 H CB 1.739 31.386 29.762 -0.191 0.000 1.497 69 H HN 0.270 nan 8.280 nan 0.000 0.500 70 S N 2.077 117.519 115.700 -0.430 0.000 2.517 70 S HA 0.113 4.583 4.470 0.000 0.000 0.214 70 S C 0.501 175.050 174.600 -0.085 0.000 0.991 70 S CA -0.078 57.966 58.200 -0.261 0.000 0.906 70 S CB 0.394 63.463 63.200 -0.219 0.000 0.789 70 S HN 0.329 nan 8.310 nan 0.000 0.513 71 I N 3.971 124.478 120.570 -0.106 0.000 2.297 71 I HA 0.240 4.410 4.170 0.000 0.000 0.291 71 I C 0.855 176.891 176.117 -0.135 0.000 1.033 71 I CA -0.609 60.641 61.300 -0.083 0.000 1.253 71 I CB 1.001 38.955 38.000 -0.075 0.000 1.396 71 I HN 0.238 nan 8.210 nan 0.000 0.476 72 V N 3.230 123.034 119.914 -0.184 0.000 3.427 72 V HA 0.761 4.881 4.120 0.000 0.000 0.305 72 V C 0.512 176.514 176.094 -0.154 0.000 1.412 72 V CA 0.111 62.232 62.300 -0.298 0.000 1.086 72 V CB 0.152 31.511 31.823 -0.773 0.000 0.964 72 V HN 0.795 nan 8.190 nan 0.000 0.439 73 G N 0.539 109.337 108.800 -0.003 0.000 2.411 73 G HA2 0.588 4.548 3.960 0.000 0.000 0.295 73 G HA3 0.588 4.548 3.960 0.000 0.000 0.295 73 G C -1.552 173.554 174.900 0.343 0.000 1.542 73 G CA -0.060 45.110 45.100 0.115 0.000 0.814 73 G HN 1.000 nan 8.290 nan 0.000 0.557 74 F N -1.262 118.762 119.950 0.125 0.000 2.779 74 F HA 0.955 5.482 4.527 0.000 0.000 0.316 74 F C -0.844 175.132 175.800 0.293 0.000 1.164 74 F CA -1.669 56.442 58.000 0.185 0.000 0.924 74 F CB 1.322 40.411 39.000 0.148 0.000 1.348 74 F HN 1.440 nan 8.300 nan 0.000 0.467 75 A N 2.333 125.134 122.820 -0.032 0.000 2.427 75 A HA 0.741 5.061 4.320 0.000 0.000 0.298 75 A C -1.671 175.929 177.584 0.027 0.000 1.036 75 A CA -0.553 51.387 52.037 -0.163 0.000 0.701 75 A CB 1.607 20.543 19.000 -0.107 0.000 1.250 75 A HN 1.116 nan 8.150 nan 0.000 0.412 76 M N 3.321 122.901 119.600 -0.033 0.000 2.243 76 M HA 0.747 5.227 4.480 0.000 0.000 0.324 76 M C -1.493 174.870 176.300 0.105 0.000 1.031 76 M CA -0.578 54.799 55.300 0.128 0.000 0.949 76 M CB 1.282 33.996 32.600 0.191 0.000 1.615 76 M HN 0.896 nan 8.290 nan 0.000 0.430 77 Y N 3.030 123.354 120.300 0.040 0.000 2.689 77 Y HA 0.855 5.405 4.550 0.000 0.000 0.333 77 Y C -2.118 173.737 175.900 -0.075 0.000 1.190 77 Y CA -1.413 56.584 58.100 -0.172 0.000 1.063 77 Y CB 1.006 39.321 38.460 -0.242 0.000 1.294 77 Y HN 0.726 nan 8.280 nan 0.000 0.466 78 Y N -1.552 118.834 120.300 0.143 0.000 2.641 78 Y HA 0.691 5.241 4.550 0.000 0.000 0.333 78 Y C -2.146 173.717 175.900 -0.062 0.000 1.174 78 Y CA -2.386 55.675 58.100 -0.064 0.000 1.057 78 Y CB 0.743 39.219 38.460 0.027 0.000 1.322 78 Y HN 0.513 nan 8.280 nan 0.000 0.457 79 F N 1.674 121.895 119.950 0.451 0.000 2.396 79 F HA 0.646 5.173 4.527 0.000 0.000 0.343 79 F C 0.818 176.801 175.800 0.304 0.000 1.104 79 F CA -0.305 57.877 58.000 0.303 0.000 1.161 79 F CB 1.554 40.685 39.000 0.218 0.000 1.146 79 F HN 0.699 nan 8.300 nan 0.000 0.522 80 T N -0.594 114.208 114.554 0.413 0.000 2.883 80 T HA 0.657 5.007 4.350 0.000 0.000 0.284 80 T C -1.740 173.129 174.700 0.282 0.000 1.041 80 T CA -0.850 61.420 62.100 0.284 0.000 1.007 80 T CB 1.857 70.823 68.868 0.163 0.000 1.220 80 T HN 0.446 nan 8.240 nan 0.000 0.552 81 Y N -0.030 120.292 120.300 0.035 0.000 2.470 81 Y HA 0.499 5.049 4.550 0.001 0.000 0.341 81 Y C -1.401 174.479 175.900 -0.033 0.000 1.021 81 Y CA -1.065 57.040 58.100 0.009 0.000 1.025 81 Y CB 2.034 40.507 38.460 0.022 0.000 1.266 81 Y HN 0.899 nan 8.280 nan 0.000 0.448 82 D N 7.023 127.191 120.400 -0.386 0.000 2.408 82 D HA 0.287 4.928 4.640 0.000 0.000 0.243 82 D C -2.096 174.030 176.300 -0.290 0.000 1.075 82 D CA -2.135 51.699 54.000 -0.277 0.000 0.832 82 D CB 2.879 43.535 40.800 -0.240 0.000 1.162 82 D HN 0.326 nan 8.370 nan 0.000 0.515 83 P HA -0.078 nan 4.420 nan 0.000 0.225 83 P C 0.846 178.319 177.300 0.288 0.000 1.148 83 P CA 0.666 63.841 63.100 0.124 0.000 0.779 83 P CB 0.217 32.022 31.700 0.175 0.000 0.780 84 W N 0.757 122.010 121.300 -0.079 0.000 2.588 84 W HA 0.222 4.882 4.660 0.000 0.000 0.277 84 W C 2.297 178.769 176.519 -0.079 0.000 1.221 84 W CA 0.326 57.639 57.345 -0.052 0.000 1.355 84 W CB -0.819 28.625 29.460 -0.026 0.000 1.083 84 W HN -0.029 nan 8.180 nan 0.000 0.581 85 I N -3.518 117.104 120.570 0.086 0.000 4.403 85 I HA 0.637 4.807 4.170 0.000 0.000 0.331 85 I C 0.954 176.979 176.117 -0.153 0.000 1.327 85 I CA 0.630 61.924 61.300 -0.011 0.000 1.175 85 I CB 0.153 38.167 38.000 0.024 0.000 1.165 85 I HN 0.004 nan 8.210 nan 0.000 0.413 86 G N 2.927 111.476 108.800 -0.419 0.000 2.447 86 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 86 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 86 G C -0.745 173.742 174.900 -0.689 0.000 1.261 86 G CA -0.352 44.323 45.100 -0.709 0.000 1.000 86 G HN 0.632 nan 8.290 nan 0.000 0.515 87 K N 0.040 120.312 120.400 -0.213 0.000 2.448 87 K HA 0.536 4.857 4.320 0.000 0.000 0.278 87 K C -0.144 176.456 176.600 0.000 0.000 1.009 87 K CA 0.015 56.350 56.287 0.080 0.000 0.995 87 K CB 0.727 33.352 32.500 0.208 0.000 0.917 87 K HN 0.550 nan 8.250 nan 0.000 0.481 88 L N 2.889 124.140 121.223 0.048 0.000 2.333 88 L HA 0.491 4.831 4.340 0.000 0.000 0.263 88 L C -0.652 176.329 176.870 0.186 0.000 1.014 88 L CA -1.345 53.497 54.840 0.004 0.000 0.820 88 L CB 1.822 43.745 42.059 -0.227 0.000 1.352 88 L HN 0.626 nan 8.230 nan 0.000 0.421 89 L N 1.582 122.896 121.223 0.152 0.000 2.272 89 L HA 0.432 4.772 4.340 0.000 0.000 0.289 89 L C -1.481 175.429 176.870 0.067 0.000 1.032 89 L CA -0.428 54.527 54.840 0.192 0.000 0.810 89 L CB 0.919 43.032 42.059 0.089 0.000 1.205 89 L HN 0.539 nan 8.230 nan 0.000 0.422 90 Y N 5.824 126.060 120.300 -0.106 0.000 2.342 90 Y HA 0.384 4.935 4.550 0.000 0.000 0.338 90 Y C -0.634 175.086 175.900 -0.300 0.000 0.965 90 Y CA -0.718 57.267 58.100 -0.192 0.000 1.159 90 Y CB 1.549 39.853 38.460 -0.260 0.000 1.157 90 Y HN 0.605 nan 8.280 nan 0.000 0.486 91 L N 6.396 127.299 121.223 -0.534 0.000 2.295 91 L HA 0.295 4.635 4.340 0.000 0.000 0.288 91 L C 0.873 177.503 176.870 -0.400 0.000 1.079 91 L CA 0.309 54.926 54.840 -0.371 0.000 0.830 91 L CB 0.718 42.565 42.059 -0.354 0.000 1.200 91 L HN 0.815 nan 8.230 nan 0.000 0.438 92 E N 2.668 122.766 120.200 -0.170 0.000 2.051 92 E HA -0.008 4.343 4.350 0.000 0.000 0.189 92 E C -0.245 176.394 176.600 0.066 0.000 0.979 92 E CA 1.212 57.662 56.400 0.084 0.000 0.803 92 E CB 0.309 30.171 29.700 0.271 0.000 0.761 92 E HN 0.724 nan 8.360 nan 0.000 0.451 93 D N -1.630 118.771 120.400 0.000 0.000 2.732 93 D HA 0.293 4.933 4.640 0.000 0.000 0.229 93 D C -1.775 174.427 176.300 -0.163 0.000 1.152 93 D CA -0.563 53.406 54.000 -0.051 0.000 0.854 93 D CB 1.408 42.198 40.800 -0.018 0.000 1.590 93 D HN 0.011 nan 8.370 nan 0.000 0.468 94 F N 3.630 123.378 119.950 -0.337 0.000 2.787 94 F HA 0.536 5.063 4.527 0.000 0.000 0.340 94 F C -2.359 173.340 175.800 -0.169 0.000 1.232 94 F CA -1.132 56.662 58.000 -0.343 0.000 1.051 94 F CB 0.615 39.496 39.000 -0.198 0.000 1.330 94 F HN 0.184 nan 8.300 nan 0.000 0.522 95 F N 5.769 125.455 119.950 -0.441 0.000 2.619 95 F HA 0.809 5.336 4.527 0.000 0.000 0.308 95 F C -2.030 173.644 175.800 -0.210 0.000 1.097 95 F CA -0.865 56.938 58.000 -0.329 0.000 0.953 95 F CB 1.940 40.925 39.000 -0.024 0.000 1.287 95 F HN 0.171 nan 8.300 nan 0.000 0.446 96 V N 6.274 125.438 119.914 -1.249 0.000 2.569 96 V HA 0.315 4.435 4.120 0.000 0.000 0.301 96 V C -0.063 175.323 176.094 -1.180 0.000 1.044 96 V CA -0.910 60.844 62.300 -0.909 0.000 0.874 96 V CB 1.902 33.352 31.823 -0.622 0.000 1.002 96 V HN 0.827 nan 8.190 nan 0.000 0.424 97 M N 2.456 121.654 119.600 -0.670 0.000 2.255 97 M HA -0.051 4.429 4.480 0.000 0.000 0.356 97 M C 1.792 177.983 176.300 -0.183 0.000 1.338 97 M CA 0.643 55.784 55.300 -0.265 0.000 0.962 97 M CB 0.338 32.989 32.600 0.085 0.000 1.877 97 M HN 0.869 nan 8.290 nan 0.000 0.463 98 S N 1.860 117.513 115.700 -0.078 0.000 2.381 98 S HA -0.203 4.267 4.470 0.000 0.000 0.230 98 S C 1.134 175.644 174.600 -0.150 0.000 1.052 98 S CA 2.163 60.316 58.200 -0.079 0.000 1.068 98 S CB -0.140 63.102 63.200 0.069 0.000 0.918 98 S HN 0.778 nan 8.310 nan 0.000 0.448 99 D N -0.639 119.689 120.400 -0.120 0.000 2.309 99 D HA -0.051 4.589 4.640 0.000 0.000 0.212 99 D C 0.837 176.758 176.300 -0.631 0.000 0.968 99 D CA 0.944 54.749 54.000 -0.324 0.000 0.882 99 D CB -0.198 40.394 40.800 -0.346 0.000 0.918 99 D HN 0.630 nan 8.370 nan 0.000 0.503 100 Y N 0.211 120.303 120.300 -0.347 0.000 2.467 100 Y HA 0.164 4.714 4.550 0.000 0.000 0.250 100 Y C 0.884 176.332 175.900 -0.753 0.000 1.155 100 Y CA -0.421 57.364 58.100 -0.526 0.000 1.249 100 Y CB 0.326 38.607 38.460 -0.299 0.000 1.146 100 Y HN -0.171 nan 8.280 nan 0.000 0.524 101 R N -0.317 119.854 120.500 -0.548 0.000 2.500 101 R HA 0.630 4.970 4.340 0.000 0.000 0.275 101 R C 0.881 176.836 176.300 -0.576 0.000 1.051 101 R CA 0.255 56.041 56.100 -0.524 0.000 1.088 101 R CB 0.882 30.924 30.300 -0.430 0.000 1.063 101 R HN 0.274 nan 8.270 nan 0.000 0.511 102 G N 0.753 109.332 108.800 -0.369 0.000 2.218 102 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 102 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 102 G C 0.414 175.395 174.900 0.135 0.000 0.994 102 G CA -0.113 44.896 45.100 -0.152 0.000 0.637 102 G HN 0.626 nan 8.290 nan 0.000 0.505 103 F N 0.773 120.658 119.950 -0.109 0.000 2.714 103 F HA 0.385 4.912 4.527 0.000 0.000 0.294 103 F C 2.071 177.850 175.800 -0.036 0.000 1.120 103 F CA 0.434 58.392 58.000 -0.069 0.000 1.398 103 F CB 0.815 39.757 39.000 -0.096 0.000 1.120 103 F HN 0.686 nan 8.300 nan 0.000 0.589 104 G N 0.797 109.630 108.800 0.055 0.000 2.159 104 G HA2 -0.213 3.747 3.960 0.000 0.000 0.170 104 G HA3 -0.213 3.747 3.960 0.000 0.000 0.170 104 G C 0.719 175.587 174.900 -0.053 0.000 1.007 104 G CA -0.020 45.133 45.100 0.087 0.000 0.672 104 G HN 0.302 nan 8.290 nan 0.000 0.507 105 I N 0.983 121.287 120.570 -0.443 0.000 2.202 105 I HA -0.020 4.150 4.170 0.000 0.000 0.242 105 I C 2.963 179.042 176.117 -0.062 0.000 1.091 105 I CA 1.791 62.759 61.300 -0.555 0.000 1.368 105 I CB -0.439 37.178 38.000 -0.638 0.000 1.058 105 I HN 0.265 nan 8.210 nan 0.000 0.410 106 G N 0.155 108.935 108.800 -0.034 0.000 2.446 106 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 106 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 106 G C 1.751 176.852 174.900 0.335 0.000 1.168 106 G CA 1.017 46.252 45.100 0.225 0.000 0.771 106 G HN 0.355 nan 8.290 nan 0.000 0.551 107 S N 0.316 116.157 115.700 0.235 0.000 2.400 107 S HA -0.083 4.388 4.470 0.000 0.000 0.232 107 S C 2.209 176.900 174.600 0.150 0.000 1.025 107 S CA 1.178 59.487 58.200 0.181 0.000 0.993 107 S CB -0.152 63.130 63.200 0.137 0.000 0.808 107 S HN 0.312 nan 8.310 nan 0.000 0.478 108 E N 1.171 121.495 120.200 0.207 0.000 2.106 108 E HA 0.008 4.358 4.350 0.000 0.000 0.192 108 E C 1.936 178.627 176.600 0.151 0.000 0.984 108 E CA 0.665 57.200 56.400 0.226 0.000 0.806 108 E CB -0.263 29.708 29.700 0.452 0.000 0.750 108 E HN 0.520 nan 8.360 nan 0.000 0.458 109 I N 0.573 121.236 120.570 0.155 0.000 2.315 109 I HA -0.251 3.919 4.170 0.000 0.000 0.248 109 I C 2.316 178.377 176.117 -0.093 0.000 1.117 109 I CA 0.693 62.032 61.300 0.066 0.000 1.404 109 I CB -0.170 37.916 38.000 0.143 0.000 1.071 109 I HN 0.062 nan 8.210 nan 0.000 0.419 110 L N 0.590 121.760 121.223 -0.089 0.000 2.217 110 L HA -0.168 4.173 4.340 0.000 0.000 0.211 110 L C 2.589 179.394 176.870 -0.109 0.000 1.107 110 L CA 1.049 55.786 54.840 -0.170 0.000 0.783 110 L CB -0.443 41.555 42.059 -0.102 0.000 0.919 110 L HN 0.234 nan 8.230 nan 0.000 0.442 111 K N 0.258 120.635 120.400 -0.040 0.000 2.097 111 K HA -0.139 4.181 4.320 0.000 0.000 0.205 111 K C 1.783 178.359 176.600 -0.040 0.000 1.050 111 K CA 1.128 57.398 56.287 -0.028 0.000 0.938 111 K CB 0.072 32.579 32.500 0.011 0.000 0.718 111 K HN 0.364 nan 8.250 nan 0.000 0.442 112 N N 0.887 119.567 118.700 -0.033 0.000 2.135 112 N HA -0.119 4.621 4.740 0.000 0.000 0.186 112 N C 2.015 177.465 175.510 -0.100 0.000 1.027 112 N CA 1.143 54.173 53.050 -0.033 0.000 0.849 112 N CB -0.124 38.370 38.487 0.011 0.000 1.002 112 N HN 0.165 nan 8.380 nan 0.000 0.425 113 L N 1.058 122.176 121.223 -0.175 0.000 2.079 113 L HA -0.166 4.174 4.340 0.000 0.000 0.210 113 L C 2.427 179.157 176.870 -0.233 0.000 1.081 113 L CA 0.906 55.561 54.840 -0.308 0.000 0.752 113 L CB -0.378 41.446 42.059 -0.392 0.000 0.896 113 L HN 0.100 nan 8.230 nan 0.000 0.433 114 S N -0.762 114.843 115.700 -0.158 0.000 2.382 114 S HA -0.223 4.247 4.470 0.000 0.000 0.228 114 S C 1.915 176.468 174.600 -0.079 0.000 1.027 114 S CA 1.178 59.314 58.200 -0.107 0.000 0.991 114 S CB -0.167 62.986 63.200 -0.079 0.000 0.823 114 S HN 0.471 nan 8.310 nan 0.000 0.469 115 Q N 0.217 119.977 119.800 -0.068 0.000 2.167 115 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 115 Q C 2.189 178.163 176.000 -0.043 0.000 0.970 115 Q CA 1.063 56.841 55.803 -0.043 0.000 0.855 115 Q CB -0.209 28.514 28.738 -0.026 0.000 0.911 115 Q HN 0.343 nan 8.270 nan 0.000 0.438 116 V N 0.632 120.504 119.914 -0.071 0.000 2.379 116 V HA -0.226 3.894 4.120 0.000 0.000 0.245 116 V C 2.199 178.282 176.094 -0.018 0.000 1.044 116 V CA 1.699 63.971 62.300 -0.047 0.000 1.036 116 V CB -0.772 30.964 31.823 -0.145 0.000 0.664 116 V HN 0.386 nan 8.190 nan 0.000 0.453 117 A N -0.454 122.332 122.820 -0.056 0.000 1.933 117 A HA -0.213 4.107 4.320 0.000 0.000 0.218 117 A C 2.185 179.754 177.584 -0.024 0.000 1.175 117 A CA 1.921 53.947 52.037 -0.019 0.000 0.628 117 A CB -0.415 18.558 19.000 -0.045 0.000 0.814 117 A HN 0.413 nan 8.150 nan 0.000 0.444 118 M N -0.472 119.109 119.600 -0.032 0.000 2.200 118 M HA -0.034 4.446 4.480 0.000 0.000 0.265 118 M C 2.023 178.303 176.300 -0.032 0.000 1.066 118 M CA 1.616 56.899 55.300 -0.028 0.000 1.127 118 M CB -1.136 31.449 32.600 -0.025 0.000 1.379 118 M HN 0.558 nan 8.290 nan 0.000 0.420 119 K N -0.075 120.306 120.400 -0.032 0.000 2.025 119 K HA -0.182 4.138 4.320 0.000 0.000 0.207 119 K C 2.322 178.880 176.600 -0.070 0.000 1.049 119 K CA 1.695 57.960 56.287 -0.037 0.000 0.933 119 K CB -0.236 32.252 32.500 -0.021 0.000 0.714 119 K HN 0.456 nan 8.250 nan 0.000 0.438 120 C N 1.199 120.440 119.300 -0.100 0.000 2.419 120 C HA 0.099 4.560 4.460 0.000 0.000 0.281 120 C C 0.735 175.638 174.990 -0.145 0.000 1.336 120 C CA 0.678 59.565 59.018 -0.218 0.000 1.770 120 C CB -1.111 26.409 27.740 -0.367 0.000 1.929 120 C HN 0.681 nan 8.230 nan 0.000 0.509 121 R N -1.341 119.111 120.500 -0.081 0.000 3.654 121 R HA -0.160 4.180 4.340 0.000 0.000 0.302 121 R C -0.067 176.208 176.300 -0.043 0.000 1.166 121 R CA 0.468 56.538 56.100 -0.051 0.000 0.810 121 R CB -2.809 27.463 30.300 -0.046 0.000 1.323 121 R HN 0.638 nan 8.270 nan 0.000 0.478 122 C N 1.076 120.352 119.300 -0.040 0.000 2.637 122 C HA 0.103 4.563 4.460 0.000 0.000 0.418 122 C C 2.247 177.235 174.990 -0.003 0.000 1.319 122 C CA 0.477 59.488 59.018 -0.012 0.000 1.949 122 C CB 1.199 28.959 27.740 0.034 0.000 2.639 122 C HN 0.650 nan 8.230 nan 0.000 0.594 123 S N 1.584 117.281 115.700 -0.005 0.000 2.522 123 S HA 0.053 4.523 4.470 0.000 0.000 0.227 123 S C 0.492 175.108 174.600 0.027 0.000 0.986 123 S CA 0.768 58.971 58.200 0.005 0.000 0.929 123 S CB -0.001 63.198 63.200 -0.002 0.000 0.769 123 S HN 0.911 nan 8.310 nan 0.000 0.529 124 S N -0.489 115.231 115.700 0.035 0.000 2.611 124 S HA 0.505 4.976 4.470 0.000 0.000 0.270 124 S C -1.630 173.031 174.600 0.101 0.000 1.131 124 S CA -0.848 57.405 58.200 0.088 0.000 0.826 124 S CB 1.201 64.501 63.200 0.167 0.000 1.095 124 S HN 0.505 nan 8.310 nan 0.000 0.461 125 M N 3.945 123.647 119.600 0.171 0.000 2.125 125 M HA 0.512 4.992 4.480 0.000 0.000 0.321 125 M C -1.368 175.144 176.300 0.353 0.000 0.983 125 M CA -0.287 55.111 55.300 0.162 0.000 0.934 125 M CB 0.862 33.490 32.600 0.047 0.000 1.542 125 M HN 0.830 nan 8.290 nan 0.000 0.424 126 H N 4.853 123.936 119.070 0.023 0.000 2.483 126 H HA 0.769 5.325 4.556 0.000 0.000 0.338 126 H C -1.333 173.840 175.328 -0.259 0.000 1.152 126 H CA -0.609 55.365 56.048 -0.122 0.000 1.264 126 H CB 1.381 31.127 29.762 -0.027 0.000 1.510 126 H HN 0.696 nan 8.280 nan 0.000 0.530 127 F N -1.073 118.649 119.950 -0.380 0.000 2.769 127 F HA 0.345 4.872 4.527 0.000 0.000 0.313 127 F C -2.250 173.366 175.800 -0.306 0.000 1.146 127 F CA -1.251 56.447 58.000 -0.503 0.000 0.934 127 F CB 0.607 39.333 39.000 -0.457 0.000 1.283 127 F HN 0.210 nan 8.300 nan 0.000 0.443 128 L N 2.779 123.944 121.223 -0.097 0.000 2.334 128 L HA 0.802 5.142 4.340 0.000 0.000 0.277 128 L C -0.622 176.233 176.870 -0.025 0.000 1.075 128 L CA -1.221 53.575 54.840 -0.073 0.000 0.804 128 L CB 1.564 43.644 42.059 0.034 0.000 1.174 128 L HN 0.587 nan 8.230 nan 0.000 0.438 129 V N 1.875 121.741 119.914 -0.079 0.000 2.656 129 V HA 0.435 4.555 4.120 0.000 0.000 0.307 129 V C 0.215 176.256 176.094 -0.089 0.000 1.051 129 V CA -0.933 61.345 62.300 -0.037 0.000 0.893 129 V CB 1.881 33.681 31.823 -0.038 0.000 0.999 129 V HN 0.866 nan 8.190 nan 0.000 0.426 130 A N 2.938 125.653 122.820 -0.174 0.000 2.505 130 A HA 0.201 4.521 4.320 0.000 0.000 0.271 130 A C 1.356 178.660 177.584 -0.466 0.000 1.112 130 A CA 0.425 52.245 52.037 -0.362 0.000 0.781 130 A CB -0.237 18.288 19.000 -0.791 0.000 1.059 130 A HN 1.106 nan 8.150 nan 0.000 0.508 131 E N 3.239 123.335 120.200 -0.174 0.000 2.130 131 E HA -0.258 4.093 4.350 0.000 0.000 0.196 131 E C 1.280 177.850 176.600 -0.049 0.000 0.998 131 E CA 1.721 58.084 56.400 -0.061 0.000 0.806 131 E CB -0.350 29.392 29.700 0.071 0.000 0.738 131 E HN 0.957 nan 8.360 nan 0.000 0.459 132 W N 1.545 122.866 121.300 0.036 0.000 2.658 132 W HA 0.137 4.797 4.660 0.000 0.000 0.263 132 W C 0.331 176.874 176.519 0.040 0.000 1.274 132 W CA -0.109 57.257 57.345 0.034 0.000 1.343 132 W CB -1.037 28.442 29.460 0.031 0.000 1.106 132 W HN -0.102 nan 8.180 nan 0.000 0.615 133 N N 2.676 120.866 118.700 -0.849 0.000 2.400 133 N HA -0.043 4.697 4.740 0.000 0.000 0.267 133 N C 1.014 176.376 175.510 -0.246 0.000 1.208 133 N CA -0.001 52.628 53.050 -0.701 0.000 0.951 133 N CB 0.725 38.573 38.487 -1.066 0.000 1.227 133 N HN -0.121 nan 8.380 nan 0.000 0.488 134 E N 4.517 124.670 120.200 -0.078 0.000 2.015 134 E HA -0.046 4.304 4.350 0.000 0.000 0.191 134 E C -1.012 175.579 176.600 -0.015 0.000 0.991 134 E CA 1.257 57.646 56.400 -0.018 0.000 0.802 134 E CB -0.625 29.092 29.700 0.027 0.000 0.759 134 E HN 0.547 nan 8.360 nan 0.000 0.447 135 P HA -0.181 nan 4.420 nan 0.000 0.216 135 P C 1.440 178.729 177.300 -0.019 0.000 1.153 135 P CA 1.916 65.007 63.100 -0.016 0.000 0.858 135 P CB -0.140 31.540 31.700 -0.033 0.000 0.789 136 S N -1.062 114.594 115.700 -0.073 0.000 2.343 136 S HA -0.167 4.303 4.470 0.000 0.000 0.219 136 S C 1.892 176.571 174.600 0.132 0.000 1.033 136 S CA 1.235 59.402 58.200 -0.055 0.000 1.014 136 S CB -1.117 62.028 63.200 -0.091 0.000 0.915 136 S HN -0.066 nan 8.310 nan 0.000 0.435 137 I N 2.256 122.896 120.570 0.116 0.000 2.113 137 I HA -0.271 3.899 4.170 0.000 0.000 0.242 137 I C 2.398 178.623 176.117 0.180 0.000 1.064 137 I CA 1.589 62.995 61.300 0.178 0.000 1.320 137 I CB -0.564 37.472 38.000 0.061 0.000 1.028 137 I HN 0.395 nan 8.210 nan 0.000 0.406 138 N N 0.432 119.193 118.700 0.101 0.000 2.244 138 N HA -0.201 4.539 4.740 0.000 0.000 0.183 138 N C 1.845 177.392 175.510 0.061 0.000 1.016 138 N CA 1.258 54.351 53.050 0.071 0.000 0.866 138 N CB -0.403 38.110 38.487 0.044 0.000 0.980 138 N HN 0.313 nan 8.380 nan 0.000 0.430 139 F N 1.200 121.087 119.950 -0.105 0.000 2.161 139 F HA -0.240 4.287 4.527 0.000 0.000 0.300 139 F C 1.775 177.449 175.800 -0.209 0.000 1.089 139 F CA 1.444 59.312 58.000 -0.219 0.000 1.282 139 F CB -0.284 38.471 39.000 -0.408 0.000 1.010 139 F HN -0.038 nan 8.300 nan 0.000 0.485 140 Y N 0.320 120.685 120.300 0.109 0.000 2.269 140 Y HA 0.022 4.572 4.550 0.000 0.000 0.294 140 Y C 2.381 178.275 175.900 -0.010 0.000 1.120 140 Y CA 1.169 59.298 58.100 0.049 0.000 1.159 140 Y CB -0.865 37.762 38.460 0.279 0.000 1.024 140 Y HN -0.088 nan 8.280 nan 0.000 0.532 141 K N 0.082 120.578 120.400 0.161 0.000 2.211 141 K HA -0.207 4.113 4.320 0.000 0.000 0.204 141 K C 2.044 178.650 176.600 0.009 0.000 1.047 141 K CA 1.196 57.527 56.287 0.074 0.000 0.935 141 K CB -0.139 32.394 32.500 0.056 0.000 0.728 141 K HN 0.133 nan 8.250 nan 0.000 0.452 142 R N 0.473 120.946 120.500 -0.045 0.000 2.276 142 R HA 0.026 4.366 4.340 0.000 0.000 0.203 142 R C 0.899 177.131 176.300 -0.113 0.000 1.017 142 R CA 0.739 56.785 56.100 -0.090 0.000 1.010 142 R CB 0.273 30.487 30.300 -0.143 0.000 0.900 142 R HN -0.001 nan 8.270 nan 0.000 0.469 143 R N -1.426 119.010 120.500 -0.108 0.000 2.633 143 R HA 0.226 4.566 4.340 0.000 0.000 0.348 143 R C 0.401 176.692 176.300 -0.015 0.000 1.100 143 R CA 0.468 56.512 56.100 -0.093 0.000 1.068 143 R CB 1.268 31.473 30.300 -0.157 0.000 1.351 143 R HN 0.305 nan 8.270 nan 0.000 0.575 144 G N 0.534 109.334 108.800 0.000 0.000 2.199 144 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 144 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 144 G C 0.403 175.327 174.900 0.040 0.000 0.982 144 G CA -0.013 45.096 45.100 0.016 0.000 0.632 144 G HN 0.524 nan 8.290 nan 0.000 0.529 145 A N 0.198 123.070 122.820 0.086 0.000 2.531 145 A HA 0.620 4.941 4.320 0.000 0.000 0.236 145 A C 0.834 178.436 177.584 0.029 0.000 1.062 145 A CA 1.378 53.478 52.037 0.104 0.000 0.760 145 A CB 0.243 19.397 19.000 0.258 0.000 0.995 145 A HN 2.084 nan 8.150 nan 0.000 0.501 146 S N 1.518 117.196 115.700 -0.038 0.000 2.547 146 S HA 0.460 4.930 4.470 0.000 0.000 0.281 146 S C -0.933 173.594 174.600 -0.122 0.000 1.118 146 S CA -0.866 57.300 58.200 -0.057 0.000 0.947 146 S CB 1.603 64.778 63.200 -0.043 0.000 1.053 146 S HN 0.727 nan 8.310 nan 0.000 0.482 147 D N 1.658 121.998 120.400 -0.099 0.000 2.424 147 D HA 0.312 4.952 4.640 0.000 0.000 0.244 147 D C -0.306 175.919 176.300 -0.124 0.000 1.134 147 D CA 0.189 54.115 54.000 -0.125 0.000 0.881 147 D CB 0.479 41.234 40.800 -0.075 0.000 1.191 147 D HN 0.562 nan 8.370 nan 0.000 0.445 154 W N 0.542 121.832 121.300 -0.016 0.000 2.448 154 W HA 0.777 5.437 4.660 0.001 0.000 0.339 154 W C 0.649 177.142 176.519 -0.043 0.000 1.124 154 W CA -0.776 56.559 57.345 -0.016 0.000 1.262 154 W CB 1.199 30.648 29.460 -0.019 0.000 1.251 154 W HN -0.053 nan 8.180 nan 0.000 0.597 155 R N 2.065 122.698 120.500 0.222 0.000 2.480 155 R HA 0.426 4.766 4.340 0.000 0.000 0.306 155 R C -1.138 175.099 176.300 -0.105 0.000 0.958 155 R CA -1.276 54.806 56.100 -0.030 0.000 0.861 155 R CB 1.528 31.723 30.300 -0.175 0.000 1.171 155 R HN 0.286 nan 8.270 nan 0.000 0.445 156 L N 3.778 124.902 121.223 -0.165 0.000 2.367 156 L HA 0.398 4.738 4.340 0.000 0.000 0.275 156 L C -1.254 175.449 176.870 -0.278 0.000 1.129 156 L CA 0.512 55.279 54.840 -0.121 0.000 0.839 156 L CB 0.127 42.150 42.059 -0.060 0.000 1.133 156 L HN 0.422 nan 8.230 nan 0.000 0.453 157 F N 4.011 123.978 119.950 0.028 0.000 2.598 157 F HA 0.687 5.215 4.527 0.000 0.000 0.327 157 F C -0.302 175.501 175.800 0.006 0.000 1.057 157 F CA -0.630 57.380 58.000 0.016 0.000 0.957 157 F CB 1.779 40.787 39.000 0.013 0.000 1.278 157 F HN 0.485 nan 8.300 nan 0.000 0.484 158 K N 1.290 121.847 120.400 0.262 0.000 2.523 158 K HA 0.714 5.035 4.320 0.000 0.000 0.257 158 K C -2.011 174.649 176.600 0.100 0.000 0.932 158 K CA -0.616 55.752 56.287 0.134 0.000 0.812 158 K CB 2.186 34.742 32.500 0.094 0.000 1.326 158 K HN 0.603 nan 8.250 nan 0.000 0.433 159 I N 3.119 123.730 120.570 0.069 0.000 2.437 159 I HA 0.182 4.352 4.170 0.000 0.000 0.279 159 I C -0.562 175.620 176.117 0.108 0.000 1.028 159 I CA -0.904 60.432 61.300 0.061 0.000 1.142 159 I CB 1.318 39.335 38.000 0.028 0.000 1.266 159 I HN 0.641 nan 8.210 nan 0.000 0.461 160 D N 4.919 125.420 120.400 0.169 0.000 2.363 160 D HA 0.014 4.654 4.640 0.000 0.000 0.240 160 D C 1.194 177.568 176.300 0.123 0.000 1.236 160 D CA -0.071 54.015 54.000 0.143 0.000 0.927 160 D CB 1.215 42.105 40.800 0.150 0.000 1.150 160 D HN 0.420 nan 8.370 nan 0.000 0.458 161 K N 0.615 121.046 120.400 0.051 0.000 2.034 161 K HA -0.271 4.050 4.320 0.000 0.000 0.214 161 K C 1.702 178.291 176.600 -0.018 0.000 1.051 161 K CA 1.857 58.151 56.287 0.012 0.000 0.931 161 K CB -0.027 32.467 32.500 -0.011 0.000 0.715 161 K HN 0.487 nan 8.250 nan 0.000 0.446 162 E N -0.576 119.574 120.200 -0.083 0.000 2.065 162 E HA -0.262 4.088 4.350 0.000 0.000 0.201 162 E C 1.912 178.382 176.600 -0.217 0.000 1.016 162 E CA 1.924 58.198 56.400 -0.211 0.000 0.818 162 E CB -0.256 29.205 29.700 -0.399 0.000 0.749 162 E HN 0.439 nan 8.360 nan 0.000 0.453 163 Y N 0.564 120.862 120.300 -0.004 0.000 2.242 163 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 163 Y C 2.308 178.203 175.900 -0.007 0.000 1.137 163 Y CA 1.073 59.170 58.100 -0.005 0.000 1.181 163 Y CB -0.313 38.144 38.460 -0.004 0.000 0.989 163 Y HN 0.085 nan 8.280 nan 0.000 0.527 164 L N -0.756 120.545 121.223 0.130 0.000 2.046 164 L HA -0.251 4.090 4.340 0.000 0.000 0.208 164 L C 2.253 179.145 176.870 0.036 0.000 1.077 164 L CA 1.211 56.093 54.840 0.070 0.000 0.747 164 L CB -0.734 41.352 42.059 0.046 0.000 0.896 164 L HN 0.270 nan 8.230 nan 0.000 0.432 165 L N -0.410 120.820 121.223 0.012 0.000 2.083 165 L HA -0.232 4.108 4.340 0.000 0.000 0.209 165 L C 2.681 179.550 176.870 -0.002 0.000 1.083 165 L CA 1.365 56.201 54.840 -0.006 0.000 0.752 165 L CB -0.423 41.619 42.059 -0.028 0.000 0.899 165 L HN 0.231 nan 8.230 nan 0.000 0.433 166 K N -0.301 120.102 120.400 0.004 0.000 2.002 166 K HA -0.177 4.143 4.320 0.000 0.000 0.209 166 K C 2.139 178.755 176.600 0.027 0.000 1.048 166 K CA 1.527 57.822 56.287 0.015 0.000 0.930 166 K CB -0.186 32.337 32.500 0.039 0.000 0.714 166 K HN 0.250 nan 8.250 nan 0.000 0.438 167 M N 0.184 119.809 119.600 0.042 0.000 2.159 167 M HA -0.111 4.369 4.480 0.000 0.000 0.263 167 M C 2.227 178.537 176.300 0.018 0.000 1.063 167 M CA 1.353 56.672 55.300 0.032 0.000 1.110 167 M CB -0.220 32.401 32.600 0.036 0.000 1.374 167 M HN 0.171 nan 8.290 nan 0.000 0.411 168 A N 0.151 122.980 122.820 0.015 0.000 2.209 168 A HA 0.386 4.706 4.320 0.000 0.000 0.212 168 A C 1.104 178.691 177.584 0.004 0.000 1.158 168 A CA 0.929 52.971 52.037 0.008 0.000 0.742 168 A CB -0.450 18.553 19.000 0.006 0.000 0.790 168 A HN 0.419 nan 8.150 nan 0.000 0.472 169 A N 0.000 122.822 122.820 0.004 0.000 2.254 169 A HA 0.000 4.320 4.320 0.000 0.000 0.244 169 A CA 0.000 52.038 52.037 0.001 0.000 0.836 169 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486