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 2qjo_1_C DATA FIRST_RESID 4 DATA SEQUENCE KYQYGIYIGR FQPFHLGHLR TLNLALEKAE QVIIILGSHR VAADTRNPWR DATA SEQUENCE SPERMAMIEA CLSPQILKRV HFLTVRDWLY SDNLWLAAVQ QQVLKITGGS DATA SEQUENCE NSVVVLGHRK DASSYYLNLF PQWDYLETGH YPDFSSTAIR GAYFEGKEGD DATA SEQUENCE YLDKVPPAIA DYLQTFQKSE RYIALCDEYQ FLQAYKQAWA TAPYAPTFIT DATA SEQUENCE TDAVVVQAGH VLMVRRQAKP GLGLIALPGG FIKQNETLVE GMLRELKEET DATA SEQUENCE RLKVPLPVLR GSIVDSHVFD APGRSLRGRT ITHAYFIQLP GGELPAVXXX DATA SEQUENCE XXXXKAWWMS LADLYAQEEQ IYEDHFQIIQ HFVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.529 176.600 -0.118 0.000 0.988 4 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 4 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 5 Y N 1.265 121.538 120.300 -0.044 0.000 2.524 5 Y HA 0.352 4.903 4.550 0.001 0.000 0.347 5 Y C 0.978 176.827 175.900 -0.086 0.000 1.005 5 Y CA -0.752 57.324 58.100 -0.041 0.000 1.025 5 Y CB 2.415 40.858 38.460 -0.028 0.000 1.275 5 Y HN -0.052 nan 8.280 nan 0.000 0.460 6 Q N 1.372 121.254 119.800 0.137 0.000 2.079 6 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 6 Q C -0.942 174.843 176.000 -0.358 0.000 0.974 6 Q CA 1.427 57.167 55.803 -0.104 0.000 0.840 6 Q CB 0.299 29.035 28.738 -0.004 0.000 0.898 6 Q HN 0.573 nan 8.270 nan 0.000 0.430 7 Y N -1.882 118.414 120.300 -0.006 0.000 2.524 7 Y HA 0.574 5.125 4.550 0.001 0.000 0.347 7 Y C -0.049 175.731 175.900 -0.200 0.000 1.005 7 Y CA -0.975 57.058 58.100 -0.111 0.000 1.025 7 Y CB 2.385 40.743 38.460 -0.169 0.000 1.275 7 Y HN -0.118 nan 8.280 nan 0.000 0.460 8 G N 2.671 111.451 108.800 -0.033 0.000 2.687 8 G HA2 0.702 4.663 3.960 0.001 0.000 0.301 8 G HA3 0.702 4.663 3.960 0.001 0.000 0.301 8 G C -1.784 173.059 174.900 -0.095 0.000 1.416 8 G CA -0.555 44.471 45.100 -0.124 0.000 1.005 8 G HN 0.521 nan 8.290 nan 0.000 0.509 9 I N 1.477 121.977 120.570 -0.117 0.000 2.433 9 I HA 0.421 4.592 4.170 0.001 0.000 0.292 9 I C -1.326 174.887 176.117 0.161 0.000 1.001 9 I CA -0.941 60.325 61.300 -0.057 0.000 1.119 9 I CB 2.260 40.108 38.000 -0.254 0.000 1.289 9 I HN 0.576 nan 8.210 nan 0.000 0.438 10 Y N 7.233 127.573 120.300 0.066 0.000 2.331 10 Y HA 0.615 5.165 4.550 0.001 0.000 0.326 10 Y C -1.082 174.989 175.900 0.285 0.000 1.020 10 Y CA -0.823 57.394 58.100 0.194 0.000 1.136 10 Y CB 1.176 39.761 38.460 0.208 0.000 1.157 10 Y HN 0.369 nan 8.280 nan 0.000 0.444 11 I N 5.713 126.290 120.570 0.012 0.000 2.412 11 I HA 0.815 4.986 4.170 0.001 0.000 0.296 11 I C 0.315 176.227 176.117 -0.340 0.000 0.987 11 I CA -0.433 60.861 61.300 -0.010 0.000 1.180 11 I CB 1.756 39.862 38.000 0.177 0.000 1.340 11 I HN 0.748 nan 8.210 nan 0.000 0.455 12 G N 4.071 112.540 108.800 -0.552 0.000 2.576 12 G HA2 0.328 4.289 3.960 0.001 0.000 0.290 12 G HA3 0.328 4.289 3.960 0.001 0.000 0.290 12 G C -0.268 174.052 174.900 -0.966 0.000 1.442 12 G CA -0.646 43.754 45.100 -1.166 0.000 0.792 12 G HN 0.510 nan 8.290 nan 0.000 0.491 13 R N -0.856 119.206 120.500 -0.730 0.000 2.100 13 R HA 0.181 4.522 4.340 0.001 0.000 0.220 13 R C 0.191 176.362 176.300 -0.215 0.000 1.091 13 R CA 0.384 56.288 56.100 -0.327 0.000 0.986 13 R CB -0.306 29.909 30.300 -0.141 0.000 0.888 13 R HN 0.580 nan 8.270 nan 0.000 0.444 14 F N 0.911 120.807 119.950 -0.089 0.000 2.667 14 F HA -0.248 4.280 4.527 0.001 0.000 0.250 14 F C -0.075 175.794 175.800 0.115 0.000 1.029 14 F CA 0.213 58.129 58.000 -0.140 0.000 0.944 14 F CB -1.148 37.779 39.000 -0.120 0.000 0.994 14 F HN 0.146 nan 8.300 nan 0.000 0.842 15 Q N 2.224 122.221 119.800 0.328 0.000 2.798 15 Q HA 0.373 4.714 4.340 0.001 0.000 0.250 15 Q C -2.344 173.949 176.000 0.488 0.000 1.006 15 Q CA -1.721 54.351 55.803 0.448 0.000 0.759 15 Q CB 1.605 30.538 28.738 0.325 0.000 1.201 15 Q HN 0.125 nan 8.270 nan 0.000 0.486 16 P HA 0.189 nan 4.420 nan 0.000 0.287 16 P C -0.763 176.750 177.300 0.354 0.000 1.296 16 P CA -0.699 62.531 63.100 0.215 0.000 0.811 16 P CB 0.784 32.365 31.700 -0.198 0.000 1.211 17 F N 2.089 122.113 119.950 0.123 0.000 2.571 17 F HA 0.129 4.657 4.527 0.001 0.000 0.384 17 F C 0.789 176.754 175.800 0.274 0.000 1.058 17 F CA 0.571 58.712 58.000 0.235 0.000 1.200 17 F CB 0.007 38.989 39.000 -0.031 0.000 1.077 17 F HN 0.399 nan 8.300 nan 0.000 0.558 18 H N 4.364 123.334 119.070 -0.168 0.000 2.824 18 H HA 0.347 4.904 4.556 0.001 0.000 0.345 18 H C 0.272 175.150 175.328 -0.751 0.000 1.252 18 H CA -1.187 54.594 56.048 -0.444 0.000 1.246 18 H CB 0.391 29.978 29.762 -0.292 0.000 1.908 18 H HN 0.489 nan 8.280 nan 0.000 0.601 19 L N 0.229 121.237 121.223 -0.359 0.000 2.353 19 L HA -0.011 4.330 4.340 0.001 0.000 0.220 19 L C 1.930 178.455 176.870 -0.575 0.000 1.133 19 L CA 1.893 56.401 54.840 -0.553 0.000 0.798 19 L CB -1.106 40.494 42.059 -0.765 0.000 0.922 19 L HN 1.019 nan 8.230 nan 0.000 0.445 20 G N -1.889 106.811 108.800 -0.167 0.000 2.539 20 G HA2 -0.146 3.815 3.960 0.001 0.000 0.215 20 G HA3 -0.146 3.815 3.960 0.001 0.000 0.215 20 G C 1.246 176.176 174.900 0.050 0.000 1.141 20 G CA 0.077 45.163 45.100 -0.022 0.000 0.806 20 G HN 0.436 nan 8.290 nan 0.000 0.533 21 H N -0.241 118.671 119.070 -0.262 0.000 2.284 21 H HA 0.106 4.663 4.556 0.001 0.000 0.304 21 H C 2.472 177.753 175.328 -0.079 0.000 1.069 21 H CA 0.724 56.717 56.048 -0.092 0.000 1.327 21 H CB -0.133 29.433 29.762 -0.325 0.000 1.387 21 H HN 0.047 nan 8.280 nan 0.000 0.498 22 L N 1.385 122.440 121.223 -0.281 0.000 2.085 22 L HA -0.305 4.036 4.340 0.001 0.000 0.218 22 L C 2.342 179.229 176.870 0.027 0.000 1.080 22 L CA 1.794 56.652 54.840 0.030 0.000 0.776 22 L CB -0.557 41.466 42.059 -0.059 0.000 0.891 22 L HN 0.353 nan 8.230 nan 0.000 0.437 23 R N -0.758 119.725 120.500 -0.029 0.000 2.081 23 R HA -0.152 4.189 4.340 0.001 0.000 0.235 23 R C 2.147 178.471 176.300 0.040 0.000 1.131 23 R CA 2.163 58.243 56.100 -0.033 0.000 0.960 23 R CB -0.197 30.010 30.300 -0.155 0.000 0.856 23 R HN 0.629 nan 8.270 nan 0.000 0.436 24 T N 0.503 115.132 114.554 0.125 0.000 2.777 24 T HA -0.154 4.196 4.350 0.001 0.000 0.266 24 T C 1.858 176.405 174.700 -0.255 0.000 1.040 24 T CA 0.845 62.916 62.100 -0.047 0.000 1.141 24 T CB -0.387 68.363 68.868 -0.196 0.000 0.868 24 T HN 0.118 nan 8.240 nan 0.000 0.444 25 L N 2.215 123.318 121.223 -0.200 0.000 2.012 25 L HA -0.053 4.288 4.340 0.001 0.000 0.210 25 L C 2.082 178.910 176.870 -0.071 0.000 1.073 25 L CA 1.679 56.447 54.840 -0.120 0.000 0.748 25 L CB -1.270 40.839 42.059 0.084 0.000 0.891 25 L HN 0.127 nan 8.230 nan 0.000 0.431 26 N N -0.384 118.296 118.700 -0.033 0.000 2.069 26 N HA -0.202 4.538 4.740 0.001 0.000 0.191 26 N C 1.898 177.382 175.510 -0.043 0.000 1.031 26 N CA 1.624 54.654 53.050 -0.034 0.000 0.852 26 N CB -0.441 38.029 38.487 -0.028 0.000 1.018 26 N HN 0.330 nan 8.380 nan 0.000 0.423 27 L N 0.853 122.050 121.223 -0.043 0.000 2.191 27 L HA -0.099 4.242 4.340 0.001 0.000 0.212 27 L C 2.075 178.918 176.870 -0.044 0.000 1.103 27 L CA 1.144 55.965 54.840 -0.032 0.000 0.769 27 L CB -0.317 41.740 42.059 -0.003 0.000 0.908 27 L HN 0.110 nan 8.230 nan 0.000 0.438 28 A N -0.763 122.010 122.820 -0.079 0.000 1.854 28 A HA -0.124 4.197 4.320 0.001 0.000 0.214 28 A C 2.158 179.709 177.584 -0.054 0.000 1.192 28 A CA 1.410 53.401 52.037 -0.077 0.000 0.611 28 A CB -0.786 18.148 19.000 -0.110 0.000 0.832 28 A HN 0.359 nan 8.150 nan 0.000 0.442 29 L N -0.375 120.813 121.223 -0.059 0.000 2.129 29 L HA -0.276 4.065 4.340 0.001 0.000 0.212 29 L C 2.566 179.412 176.870 -0.040 0.000 1.087 29 L CA 1.792 56.599 54.840 -0.055 0.000 0.757 29 L CB -0.548 41.477 42.059 -0.058 0.000 0.896 29 L HN 0.510 nan 8.230 nan 0.000 0.434 30 E N -0.390 119.792 120.200 -0.031 0.000 2.047 30 E HA -0.165 4.186 4.350 0.001 0.000 0.191 30 E C 2.077 178.676 176.600 -0.001 0.000 0.987 30 E CA 0.802 57.191 56.400 -0.019 0.000 0.799 30 E CB 0.098 29.788 29.700 -0.016 0.000 0.752 30 E HN 0.281 nan 8.360 nan 0.000 0.449 31 K N -0.256 120.153 120.400 0.015 0.000 2.365 31 K HA 0.160 4.481 4.320 0.001 0.000 0.197 31 K C 0.224 176.895 176.600 0.119 0.000 1.042 31 K CA 0.264 56.593 56.287 0.070 0.000 0.987 31 K CB 0.935 33.486 32.500 0.085 0.000 0.779 31 K HN 0.017 nan 8.250 nan 0.000 0.484 32 A N 0.825 123.676 122.820 0.050 0.000 2.549 32 A HA 0.286 4.607 4.320 0.001 0.000 0.297 32 A C 0.648 178.212 177.584 -0.034 0.000 1.061 32 A CA -0.623 51.442 52.037 0.046 0.000 0.690 32 A CB 1.244 20.256 19.000 0.021 0.000 1.287 32 A HN 0.121 nan 8.150 nan 0.000 0.402 33 E N 0.773 120.928 120.200 -0.074 0.000 2.112 33 E HA -0.037 4.314 4.350 0.001 0.000 0.190 33 E C 0.056 176.571 176.600 -0.142 0.000 0.979 33 E CA 0.625 56.957 56.400 -0.113 0.000 0.814 33 E CB 0.027 29.648 29.700 -0.131 0.000 0.762 33 E HN 0.539 nan 8.360 nan 0.000 0.460 34 Q N 1.189 120.869 119.800 -0.201 0.000 2.282 34 Q HA 0.441 4.782 4.340 0.001 0.000 0.260 34 Q C -1.190 174.776 176.000 -0.058 0.000 0.964 34 Q CA -0.605 55.110 55.803 -0.147 0.000 0.880 34 Q CB 2.612 31.188 28.738 -0.270 0.000 1.286 34 Q HN 0.047 nan 8.270 nan 0.000 0.445 35 V N 4.445 124.332 119.914 -0.044 0.000 2.487 35 V HA 0.494 4.615 4.120 0.001 0.000 0.298 35 V C -0.395 175.667 176.094 -0.053 0.000 1.028 35 V CA -0.568 61.701 62.300 -0.052 0.000 0.860 35 V CB 1.856 33.628 31.823 -0.086 0.000 0.991 35 V HN 0.613 nan 8.190 nan 0.000 0.427 36 I N 6.231 126.782 120.570 -0.031 0.000 2.362 36 I HA 0.491 4.662 4.170 0.001 0.000 0.289 36 I C -0.582 175.531 176.117 -0.006 0.000 0.994 36 I CA -0.307 60.968 61.300 -0.041 0.000 1.158 36 I CB 1.758 39.723 38.000 -0.058 0.000 1.315 36 I HN 0.406 nan 8.210 nan 0.000 0.451 37 I N 7.388 127.937 120.570 -0.034 0.000 2.328 37 I HA 0.354 4.525 4.170 0.001 0.000 0.287 37 I C -0.372 175.857 176.117 0.186 0.000 1.012 37 I CA -0.330 61.035 61.300 0.108 0.000 1.195 37 I CB 1.280 39.317 38.000 0.062 0.000 1.350 37 I HN 0.417 nan 8.210 nan 0.000 0.464 38 I N 7.397 128.082 120.570 0.191 0.000 2.297 38 I HA 0.218 4.389 4.170 0.001 0.000 0.291 38 I C -0.170 176.063 176.117 0.195 0.000 1.033 38 I CA -0.307 61.081 61.300 0.145 0.000 1.253 38 I CB 0.716 38.756 38.000 0.066 0.000 1.396 38 I HN 0.322 nan 8.210 nan 0.000 0.476 39 L N 7.119 128.452 121.223 0.182 0.000 2.363 39 L HA 0.310 4.651 4.340 0.001 0.000 0.286 39 L C 1.163 178.090 176.870 0.095 0.000 1.106 39 L CA -0.324 54.613 54.840 0.161 0.000 0.859 39 L CB -0.089 42.038 42.059 0.113 0.000 1.223 39 L HN 0.670 nan 8.230 nan 0.000 0.446 40 G N 1.257 110.092 108.800 0.057 0.000 2.684 40 G HA2 0.188 4.149 3.960 0.001 0.000 0.255 40 G HA3 0.188 4.149 3.960 0.001 0.000 0.255 40 G C 0.639 175.576 174.900 0.061 0.000 1.219 40 G CA -0.173 44.971 45.100 0.074 0.000 0.901 40 G HN 0.708 nan 8.290 nan 0.000 0.548 41 S N -1.516 114.208 115.700 0.040 0.000 3.521 41 S HA -0.226 4.245 4.470 0.001 0.000 0.328 41 S C 0.561 175.186 174.600 0.041 0.000 1.165 41 S CA 1.218 59.415 58.200 -0.005 0.000 0.941 41 S CB -1.922 61.260 63.200 -0.030 0.000 0.951 41 S HN 1.172 nan 8.310 nan 0.000 0.539 42 H N 2.760 121.809 119.070 -0.035 0.000 3.070 42 H HA 0.250 4.807 4.556 0.001 0.000 0.313 42 H C 1.292 176.587 175.328 -0.055 0.000 0.997 42 H CA 1.417 57.450 56.048 -0.026 0.000 1.438 42 H CB 0.212 29.969 29.762 -0.009 0.000 1.455 42 H HN 0.262 nan 8.280 nan 0.000 0.575 43 R N 1.348 121.679 120.500 -0.281 0.000 3.922 43 R HA -0.162 4.179 4.340 0.001 0.000 0.447 43 R C -0.392 175.798 176.300 -0.183 0.000 1.035 43 R CA 0.797 56.703 56.100 -0.323 0.000 1.289 43 R CB -2.504 27.494 30.300 -0.503 0.000 1.906 43 R HN 0.360 nan 8.270 nan 0.000 0.540 44 V N 2.333 122.171 119.914 -0.128 0.000 2.540 44 V HA 0.201 4.322 4.120 0.001 0.000 0.297 44 V C 1.561 177.608 176.094 -0.078 0.000 1.024 44 V CA 0.570 62.806 62.300 -0.106 0.000 1.105 44 V CB 1.056 32.825 31.823 -0.090 0.000 0.938 44 V HN 0.397 nan 8.190 nan 0.000 0.482 45 A N 5.161 127.932 122.820 -0.081 0.000 2.609 45 A HA 0.394 4.715 4.320 0.001 0.000 0.232 45 A C 0.897 178.459 177.584 -0.038 0.000 1.041 45 A CA 0.436 52.442 52.037 -0.051 0.000 0.753 45 A CB -0.033 18.943 19.000 -0.040 0.000 0.966 45 A HN 1.531 nan 8.150 nan 0.000 0.510 46 A N 2.852 125.660 122.820 -0.021 0.000 2.450 46 A HA 0.522 4.843 4.320 0.001 0.000 0.255 46 A C 0.173 177.737 177.584 -0.034 0.000 1.096 46 A CA 0.380 52.402 52.037 -0.026 0.000 0.778 46 A CB -0.176 18.821 19.000 -0.005 0.000 1.031 46 A HN 1.159 nan 8.150 nan 0.000 0.494 47 D N -0.467 119.904 120.400 -0.048 0.000 2.664 47 D HA 0.329 4.970 4.640 0.001 0.000 0.292 47 D C 0.745 177.010 176.300 -0.058 0.000 1.214 47 D CA 0.201 54.171 54.000 -0.050 0.000 0.932 47 D CB -0.042 40.739 40.800 -0.032 0.000 1.420 47 D HN 0.334 nan 8.370 nan 0.000 0.471 48 T N -2.724 111.787 114.554 -0.071 0.000 3.025 48 T HA -0.116 4.235 4.350 0.001 0.000 0.270 48 T C 1.435 176.189 174.700 0.090 0.000 1.126 48 T CA 0.932 62.997 62.100 -0.057 0.000 1.105 48 T CB -0.189 68.618 68.868 -0.102 0.000 0.884 48 T HN 0.406 nan 8.240 nan 0.000 0.522 49 R N 1.048 121.578 120.500 0.051 0.000 2.189 49 R HA 0.177 4.518 4.340 0.001 0.000 0.203 49 R C -0.030 176.301 176.300 0.053 0.000 1.012 49 R CA 0.444 56.587 56.100 0.071 0.000 1.015 49 R CB 0.313 30.635 30.300 0.036 0.000 0.938 49 R HN 0.357 nan 8.270 nan 0.000 0.472 50 N N 0.233 118.935 118.700 0.004 0.000 2.726 50 N HA 0.153 4.894 4.740 0.001 0.000 0.253 50 N C -2.492 172.960 175.510 -0.095 0.000 1.530 50 N CA -0.975 52.068 53.050 -0.012 0.000 0.772 50 N CB 1.966 40.449 38.487 -0.007 0.000 1.220 50 N HN 0.007 nan 8.380 nan 0.000 0.508 51 P HA -0.003 nan 4.420 nan 0.000 0.218 51 P C -0.078 176.840 177.300 -0.637 0.000 1.152 51 P CA 1.025 63.774 63.100 -0.585 0.000 0.826 51 P CB 0.340 31.320 31.700 -1.200 0.000 0.790 52 W N 1.241 122.549 121.300 0.014 0.000 2.376 52 W HA 0.392 5.053 4.660 0.001 0.000 0.312 52 W C 0.515 177.046 176.519 0.019 0.000 1.060 52 W CA -0.911 56.413 57.345 -0.034 0.000 1.221 52 W CB 0.179 29.572 29.460 -0.111 0.000 1.281 52 W HN -0.168 nan 8.180 nan 0.000 0.456 53 R N 0.759 121.387 120.500 0.213 0.000 2.767 53 R HA -0.121 4.220 4.340 0.001 0.000 0.264 53 R C 1.656 178.055 176.300 0.164 0.000 0.987 53 R CA 1.018 57.217 56.100 0.165 0.000 1.114 53 R CB 0.445 30.835 30.300 0.150 0.000 0.976 53 R HN 0.567 nan 8.270 nan 0.000 0.437 54 S N 1.145 116.934 115.700 0.148 0.000 2.428 54 S HA -0.037 4.434 4.470 0.001 0.000 0.230 54 S C -1.170 173.428 174.600 -0.004 0.000 1.014 54 S CA 0.423 58.677 58.200 0.090 0.000 0.957 54 S CB -0.553 62.716 63.200 0.114 0.000 0.784 54 S HN 0.501 nan 8.310 nan 0.000 0.499 55 P HA -0.020 nan 4.420 nan 0.000 0.216 55 P C 1.311 178.557 177.300 -0.090 0.000 1.153 55 P CA 1.216 64.289 63.100 -0.044 0.000 0.848 55 P CB -0.110 31.596 31.700 0.011 0.000 0.787 56 E N -0.307 119.889 120.200 -0.007 0.000 2.085 56 E HA -0.180 4.170 4.350 0.001 0.000 0.194 56 E C 2.175 178.695 176.600 -0.132 0.000 0.994 56 E CA 1.015 57.407 56.400 -0.013 0.000 0.801 56 E CB -0.316 29.499 29.700 0.191 0.000 0.743 56 E HN 0.215 nan 8.360 nan 0.000 0.453 57 R N 0.075 120.530 120.500 -0.075 0.000 2.115 57 R HA -0.058 4.283 4.340 0.001 0.000 0.230 57 R C 2.374 178.464 176.300 -0.350 0.000 1.111 57 R CA 0.983 56.997 56.100 -0.142 0.000 0.976 57 R CB -0.197 30.105 30.300 0.003 0.000 0.870 57 R HN 0.239 nan 8.270 nan 0.000 0.445 58 M N 0.303 119.644 119.600 -0.432 0.000 2.067 58 M HA -0.181 4.300 4.480 0.001 0.000 0.260 58 M C 2.350 178.282 176.300 -0.615 0.000 1.069 58 M CA 1.918 56.759 55.300 -0.765 0.000 1.117 58 M CB -0.236 31.978 32.600 -0.644 0.000 1.334 58 M HN 0.263 nan 8.290 nan 0.000 0.407 59 A N 0.781 123.340 122.820 -0.436 0.000 1.884 59 A HA -0.290 4.031 4.320 0.001 0.000 0.219 59 A C 2.029 179.337 177.584 -0.460 0.000 1.197 59 A CA 2.475 54.264 52.037 -0.413 0.000 0.637 59 A CB -0.890 17.850 19.000 -0.433 0.000 0.827 59 A HN 0.639 nan 8.150 nan 0.000 0.450 60 M N -0.850 118.442 119.600 -0.513 0.000 2.082 60 M HA -0.165 4.316 4.480 0.001 0.000 0.258 60 M C 2.100 178.181 176.300 -0.365 0.000 1.071 60 M CA 2.018 57.065 55.300 -0.423 0.000 1.103 60 M CB -0.727 31.679 32.600 -0.324 0.000 1.307 60 M HN 0.400 nan 8.290 nan 0.000 0.409 61 I N -0.324 119.955 120.570 -0.485 0.000 2.756 61 I HA -0.193 3.978 4.170 0.001 0.000 0.262 61 I C 2.134 178.041 176.117 -0.349 0.000 1.225 61 I CA 1.011 61.934 61.300 -0.629 0.000 1.472 61 I CB -0.507 37.013 38.000 -0.799 0.000 1.094 61 I HN 0.347 nan 8.210 nan 0.000 0.454 62 E N 1.250 121.281 120.200 -0.281 0.000 2.028 62 E HA -0.142 4.209 4.350 0.001 0.000 0.190 62 E C 2.490 179.008 176.600 -0.138 0.000 0.984 62 E CA 1.097 57.409 56.400 -0.147 0.000 0.800 62 E CB -0.193 29.419 29.700 -0.147 0.000 0.758 62 E HN 0.482 nan 8.360 nan 0.000 0.448 63 A N 0.860 123.579 122.820 -0.168 0.000 1.958 63 A HA -0.243 4.078 4.320 0.001 0.000 0.221 63 A C 2.243 179.779 177.584 -0.081 0.000 1.178 63 A CA 1.486 53.450 52.037 -0.122 0.000 0.642 63 A CB -0.951 17.966 19.000 -0.138 0.000 0.816 63 A HN 0.431 nan 8.150 nan 0.000 0.453 64 C N -0.743 118.506 119.300 -0.086 0.000 2.539 64 C HA 0.447 4.908 4.460 0.001 0.000 0.271 64 C C 0.650 175.620 174.990 -0.032 0.000 1.412 64 C CA -0.371 58.630 59.018 -0.028 0.000 1.729 64 C CB -2.231 25.526 27.740 0.029 0.000 1.739 64 C HN 0.421 nan 8.230 nan 0.000 0.570 65 L N 0.612 121.800 121.223 -0.058 0.000 2.401 65 L HA 0.410 4.751 4.340 0.001 0.000 0.266 65 L C 0.165 177.005 176.870 -0.050 0.000 0.991 65 L CA -0.051 54.757 54.840 -0.054 0.000 0.818 65 L CB 1.840 43.857 42.059 -0.070 0.000 1.321 65 L HN 0.051 nan 8.230 nan 0.000 0.413 66 S N 0.876 116.550 115.700 -0.044 0.000 2.562 66 S HA 0.400 4.871 4.470 0.001 0.000 0.275 66 S C -2.152 172.419 174.600 -0.049 0.000 1.281 66 S CA -1.187 56.988 58.200 -0.042 0.000 1.045 66 S CB 1.567 64.746 63.200 -0.036 0.000 0.962 66 S HN 0.357 nan 8.310 nan 0.000 0.503 67 P HA -0.129 nan 4.420 nan 0.000 0.215 67 P C 1.743 179.008 177.300 -0.059 0.000 1.153 67 P CA 0.998 64.067 63.100 -0.052 0.000 0.853 67 P CB 0.015 31.689 31.700 -0.043 0.000 0.788 68 Q N -0.319 119.450 119.800 -0.051 0.000 2.142 68 Q HA -0.216 4.125 4.340 0.001 0.000 0.213 68 Q C 1.943 177.901 176.000 -0.069 0.000 1.004 68 Q CA 1.941 57.711 55.803 -0.054 0.000 0.883 68 Q CB -1.192 27.519 28.738 -0.046 0.000 0.939 68 Q HN 0.259 nan 8.270 nan 0.000 0.413 69 I N -1.013 119.515 120.570 -0.071 0.000 2.296 69 I HA -0.170 4.001 4.170 0.001 0.000 0.242 69 I C 2.188 178.235 176.117 -0.116 0.000 1.087 69 I CA 0.420 61.668 61.300 -0.086 0.000 1.393 69 I CB -0.280 37.676 38.000 -0.073 0.000 1.093 69 I HN 0.164 nan 8.210 nan 0.000 0.421 70 L N 1.060 122.219 121.223 -0.106 0.000 2.369 70 L HA -0.274 4.067 4.340 0.001 0.000 0.220 70 L C 2.203 178.975 176.870 -0.162 0.000 1.119 70 L CA 1.634 56.402 54.840 -0.120 0.000 0.780 70 L CB -0.228 41.787 42.059 -0.073 0.000 0.906 70 L HN 0.198 nan 8.230 nan 0.000 0.442 71 K N -0.013 120.298 120.400 -0.148 0.000 2.374 71 K HA 0.025 4.346 4.320 0.001 0.000 0.196 71 K C 1.052 177.530 176.600 -0.202 0.000 1.023 71 K CA 0.013 56.203 56.287 -0.162 0.000 1.103 71 K CB 0.310 32.749 32.500 -0.102 0.000 0.848 71 K HN 0.411 nan 8.250 nan 0.000 0.528 72 R N -0.232 120.146 120.500 -0.204 0.000 2.700 72 R HA 0.229 4.570 4.340 0.001 0.000 0.377 72 R C -0.968 175.177 176.300 -0.257 0.000 1.130 72 R CA -0.392 55.587 56.100 -0.202 0.000 1.055 72 R CB 0.651 30.873 30.300 -0.129 0.000 1.387 72 R HN -0.167 nan 8.270 nan 0.000 0.580 73 V N 1.967 121.641 119.914 -0.401 0.000 2.623 73 V HA 0.338 4.459 4.120 0.001 0.000 0.304 73 V C -0.774 174.909 176.094 -0.685 0.000 1.054 73 V CA -0.796 61.222 62.300 -0.471 0.000 0.882 73 V CB 1.912 33.451 31.823 -0.473 0.000 1.002 73 V HN 0.392 nan 8.190 nan 0.000 0.424 74 H N 4.137 122.963 119.070 -0.406 0.000 2.492 74 H HA 0.512 5.069 4.556 0.002 0.000 0.345 74 H C -1.241 173.818 175.328 -0.448 0.000 1.136 74 H CA -0.379 55.469 56.048 -0.334 0.000 1.202 74 H CB 1.975 31.650 29.762 -0.145 0.000 1.524 74 H HN 0.480 nan 8.280 nan 0.000 0.506 75 F N 2.781 122.767 119.950 0.059 0.000 2.411 75 F HA 0.335 4.863 4.527 0.002 0.000 0.352 75 F C -0.019 175.776 175.800 -0.010 0.000 1.123 75 F CA -0.620 57.379 58.000 -0.002 0.000 1.044 75 F CB 1.159 40.130 39.000 -0.049 0.000 1.135 75 F HN 0.111 nan 8.300 nan 0.000 0.461 76 L N 3.440 124.769 121.223 0.176 0.000 2.362 76 L HA 0.529 4.870 4.340 0.001 0.000 0.275 76 L C -0.233 176.652 176.870 0.025 0.000 0.998 76 L CA -0.830 54.048 54.840 0.063 0.000 0.820 76 L CB 2.359 44.429 42.059 0.019 0.000 1.270 76 L HN 0.569 nan 8.230 nan 0.000 0.415 77 T N 0.071 114.580 114.554 -0.075 0.000 2.875 77 T HA 0.720 5.071 4.350 0.001 0.000 0.284 77 T C -0.342 174.321 174.700 -0.062 0.000 0.995 77 T CA -0.725 61.269 62.100 -0.177 0.000 1.060 77 T CB 1.967 70.431 68.868 -0.673 0.000 0.967 77 T HN 0.208 nan 8.240 nan 0.000 0.476 78 V N 2.975 122.918 119.914 0.048 0.000 2.638 78 V HA 0.476 4.597 4.120 0.001 0.000 0.306 78 V C 0.415 176.600 176.094 0.151 0.000 1.052 78 V CA -1.191 61.180 62.300 0.119 0.000 0.885 78 V CB 1.887 33.750 31.823 0.066 0.000 0.999 78 V HN 0.882 nan 8.190 nan 0.000 0.424 79 R N 1.446 121.945 120.500 -0.003 0.000 2.738 79 R HA 0.312 4.653 4.340 0.001 0.000 0.275 79 R C -0.820 175.198 176.300 -0.470 0.000 1.121 79 R CA -0.512 55.377 56.100 -0.351 0.000 1.207 79 R CB 0.426 30.285 30.300 -0.734 0.000 1.141 79 R HN 0.621 nan 8.270 nan 0.000 0.571 80 D N -0.001 120.066 120.400 -0.555 0.000 2.192 80 D HA 0.243 4.884 4.640 0.001 0.000 0.246 80 D C -0.756 175.160 176.300 -0.641 0.000 1.042 80 D CA 0.003 53.754 54.000 -0.416 0.000 0.847 80 D CB 1.004 41.644 40.800 -0.267 0.000 1.186 80 D HN 0.340 nan 8.370 nan 0.000 0.461 81 W N 3.689 125.025 121.300 0.061 0.000 2.516 81 W HA 0.126 4.787 4.660 0.002 0.000 0.293 81 W C 0.722 177.212 176.519 -0.048 0.000 1.006 81 W CA -0.641 56.729 57.345 0.042 0.000 1.483 81 W CB 0.692 30.210 29.460 0.097 0.000 1.316 81 W HN 0.300 nan 8.180 nan 0.000 0.411 82 L N 2.435 123.650 121.223 -0.015 0.000 2.261 82 L HA -0.181 4.159 4.340 0.001 0.000 0.216 82 L C 1.170 177.804 176.870 -0.394 0.000 1.114 82 L CA 2.170 56.833 54.840 -0.296 0.000 0.777 82 L CB -0.267 41.481 42.059 -0.517 0.000 0.910 82 L HN 0.332 nan 8.230 nan 0.000 0.440 83 Y N -3.018 117.346 120.300 0.107 0.000 2.467 83 Y HA 0.346 4.897 4.550 0.001 0.000 0.250 83 Y C 1.052 177.003 175.900 0.085 0.000 1.155 83 Y CA -0.121 58.032 58.100 0.089 0.000 1.249 83 Y CB 0.339 38.866 38.460 0.112 0.000 1.146 83 Y HN 0.031 nan 8.280 nan 0.000 0.524 84 S N 0.494 116.329 115.700 0.225 0.000 2.542 84 S HA 0.210 4.681 4.470 0.001 0.000 0.245 84 S C 0.081 174.787 174.600 0.176 0.000 1.325 84 S CA -0.634 57.657 58.200 0.153 0.000 1.176 84 S CB 0.101 63.346 63.200 0.075 0.000 1.045 84 S HN 0.176 nan 8.310 nan 0.000 0.481 85 D N 3.181 123.668 120.400 0.146 0.000 2.117 85 D HA -0.104 4.536 4.640 0.001 0.000 0.197 85 D C 1.621 178.037 176.300 0.194 0.000 0.987 85 D CA 1.103 55.211 54.000 0.179 0.000 0.829 85 D CB 0.051 40.935 40.800 0.139 0.000 0.961 85 D HN 0.508 nan 8.370 nan 0.000 0.460 86 N N 0.902 119.656 118.700 0.091 0.000 2.036 86 N HA -0.154 4.587 4.740 0.001 0.000 0.195 86 N C 2.068 177.584 175.510 0.009 0.000 1.037 86 N CA 0.371 53.442 53.050 0.034 0.000 0.855 86 N CB -0.728 37.753 38.487 -0.010 0.000 1.033 86 N HN 0.233 nan 8.380 nan 0.000 0.423 87 L N -0.593 120.598 121.223 -0.053 0.000 2.043 87 L HA -0.212 4.129 4.340 0.001 0.000 0.212 87 L C 2.311 179.084 176.870 -0.161 0.000 1.075 87 L CA 1.518 56.207 54.840 -0.251 0.000 0.752 87 L CB -0.195 41.539 42.059 -0.541 0.000 0.891 87 L HN 0.303 nan 8.230 nan 0.000 0.432 88 W N 0.244 121.538 121.300 -0.010 0.000 2.380 88 W HA -0.199 4.462 4.660 0.001 0.000 0.317 88 W C 2.296 178.903 176.519 0.147 0.000 1.196 88 W CA 1.701 59.201 57.345 0.259 0.000 1.307 88 W CB -0.423 29.220 29.460 0.303 0.000 1.157 88 W HN 0.002 nan 8.180 nan 0.000 0.483 89 L N 0.868 122.214 121.223 0.206 0.000 2.021 89 L HA -0.320 4.021 4.340 0.001 0.000 0.215 89 L C 2.718 179.576 176.870 -0.020 0.000 1.074 89 L CA 1.935 56.776 54.840 0.001 0.000 0.760 89 L CB -1.542 40.511 42.059 -0.010 0.000 0.889 89 L HN 0.166 nan 8.230 nan 0.000 0.433 90 A N -0.169 122.632 122.820 -0.032 0.000 1.865 90 A HA -0.211 4.110 4.320 0.001 0.000 0.217 90 A C 2.532 180.082 177.584 -0.057 0.000 1.191 90 A CA 1.991 53.998 52.037 -0.050 0.000 0.623 90 A CB -0.963 17.988 19.000 -0.081 0.000 0.826 90 A HN 0.417 nan 8.150 nan 0.000 0.444 91 A N -0.813 121.962 122.820 -0.074 0.000 1.978 91 A HA 0.021 4.341 4.320 0.001 0.000 0.220 91 A C 2.249 179.795 177.584 -0.063 0.000 1.170 91 A CA 1.800 53.827 52.037 -0.017 0.000 0.636 91 A CB -0.875 18.216 19.000 0.153 0.000 0.810 91 A HN 0.370 nan 8.150 nan 0.000 0.448 92 V N 1.127 120.924 119.914 -0.195 0.000 2.237 92 V HA -0.325 3.796 4.120 0.001 0.000 0.245 92 V C 2.875 178.944 176.094 -0.042 0.000 1.046 92 V CA 2.295 64.465 62.300 -0.216 0.000 1.007 92 V CB -0.918 30.651 31.823 -0.423 0.000 0.638 92 V HN 0.906 nan 8.190 nan 0.000 0.445 93 Q N 0.208 120.033 119.800 0.042 0.000 2.224 93 Q HA -0.292 4.049 4.340 0.001 0.000 0.203 93 Q C 2.077 178.110 176.000 0.054 0.000 0.970 93 Q CA 1.874 57.743 55.803 0.111 0.000 0.865 93 Q CB -0.394 28.380 28.738 0.059 0.000 0.922 93 Q HN 0.657 nan 8.270 nan 0.000 0.445 94 Q N 1.307 121.111 119.800 0.007 0.000 2.079 94 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 94 Q C 2.063 178.054 176.000 -0.014 0.000 0.974 94 Q CA 1.927 57.727 55.803 -0.006 0.000 0.840 94 Q CB -0.104 28.627 28.738 -0.012 0.000 0.898 94 Q HN 0.508 nan 8.270 nan 0.000 0.430 95 Q N -0.508 119.282 119.800 -0.018 0.000 2.119 95 Q HA -0.096 4.245 4.340 0.001 0.000 0.201 95 Q C 2.180 178.144 176.000 -0.060 0.000 0.972 95 Q CA 1.492 57.276 55.803 -0.030 0.000 0.847 95 Q CB -0.026 28.698 28.738 -0.023 0.000 0.903 95 Q HN 0.308 nan 8.270 nan 0.000 0.433 96 V N 1.623 121.502 119.914 -0.060 0.000 2.282 96 V HA -0.299 3.822 4.120 0.001 0.000 0.249 96 V C 2.303 178.315 176.094 -0.136 0.000 1.057 96 V CA 1.665 63.898 62.300 -0.111 0.000 1.032 96 V CB -0.570 31.212 31.823 -0.069 0.000 0.645 96 V HN 0.390 nan 8.190 nan 0.000 0.447 97 L N -0.775 120.405 121.223 -0.071 0.000 2.131 97 L HA -0.231 4.110 4.340 0.001 0.000 0.210 97 L C 2.559 179.361 176.870 -0.114 0.000 1.092 97 L CA 1.661 56.450 54.840 -0.086 0.000 0.759 97 L CB -0.762 41.275 42.059 -0.036 0.000 0.903 97 L HN 0.360 nan 8.230 nan 0.000 0.435 98 K N -0.067 120.275 120.400 -0.097 0.000 2.107 98 K HA -0.233 4.088 4.320 0.001 0.000 0.211 98 K C 1.867 178.377 176.600 -0.150 0.000 1.049 98 K CA 1.457 57.684 56.287 -0.100 0.000 0.927 98 K CB -0.003 32.449 32.500 -0.080 0.000 0.714 98 K HN 0.246 nan 8.250 nan 0.000 0.452 99 I N -0.461 119.984 120.570 -0.208 0.000 2.729 99 I HA -0.088 4.082 4.170 0.001 0.000 0.256 99 I C 2.057 177.964 176.117 -0.350 0.000 1.115 99 I CA 1.066 62.200 61.300 -0.276 0.000 1.446 99 I CB -1.300 36.512 38.000 -0.313 0.000 1.176 99 I HN 0.018 nan 8.210 nan 0.000 0.446 100 T N 0.975 115.223 114.554 -0.511 0.000 2.897 100 T HA -0.048 4.303 4.350 0.001 0.000 0.271 100 T C 1.721 176.160 174.700 -0.434 0.000 1.084 100 T CA 1.514 63.120 62.100 -0.823 0.000 1.123 100 T CB -0.426 68.076 68.868 -0.610 0.000 0.865 100 T HN 0.660 nan 8.240 nan 0.000 0.496 101 G N 0.620 109.285 108.800 -0.226 0.000 2.451 101 G HA2 -0.252 3.709 3.960 0.001 0.000 0.253 101 G HA3 -0.252 3.709 3.960 0.001 0.000 0.253 101 G C 0.949 175.807 174.900 -0.070 0.000 1.033 101 G CA 0.659 45.695 45.100 -0.106 0.000 0.633 101 G HN 1.459 nan 8.290 nan 0.000 0.537 102 G N -1.371 107.379 108.800 -0.084 0.000 2.731 102 G HA2 0.341 4.302 3.960 0.001 0.000 0.219 102 G HA3 0.341 4.302 3.960 0.001 0.000 0.219 102 G C 0.188 175.092 174.900 0.005 0.000 0.989 102 G CA 1.160 46.245 45.100 -0.024 0.000 0.871 102 G HN 1.904 nan 8.290 nan 0.000 0.591 103 S N 0.003 115.685 115.700 -0.031 0.000 2.573 103 S HA 0.326 4.796 4.470 0.001 0.000 0.277 103 S C 1.163 175.828 174.600 0.108 0.000 1.346 103 S CA 0.620 58.849 58.200 0.049 0.000 1.034 103 S CB 0.356 63.609 63.200 0.088 0.000 0.879 103 S HN 0.330 nan 8.310 nan 0.000 0.528 104 N N 1.806 120.593 118.700 0.145 0.000 2.200 104 N HA 0.061 4.802 4.740 0.001 0.000 0.224 104 N C -0.755 174.885 175.510 0.216 0.000 1.179 104 N CA -0.043 53.120 53.050 0.188 0.000 0.877 104 N CB 0.825 39.398 38.487 0.142 0.000 1.072 104 N HN 0.384 nan 8.380 nan 0.000 0.519 105 S N 1.448 117.279 115.700 0.219 0.000 2.457 105 S HA 0.423 4.894 4.470 0.001 0.000 0.216 105 S C -0.676 174.103 174.600 0.299 0.000 1.392 105 S CA -0.365 58.005 58.200 0.285 0.000 1.102 105 S CB -0.204 63.130 63.200 0.223 0.000 1.114 105 S HN -0.099 nan 8.310 nan 0.000 0.484 106 V N 3.721 123.731 119.914 0.159 0.000 2.925 106 V HA 0.703 4.824 4.120 0.001 0.000 0.311 106 V C -0.620 175.225 176.094 -0.415 0.000 1.104 106 V CA -0.774 61.395 62.300 -0.218 0.000 0.954 106 V CB 2.070 33.491 31.823 -0.670 0.000 1.022 106 V HN 0.420 nan 8.190 nan 0.000 0.427 107 V N 4.309 123.860 119.914 -0.605 0.000 2.760 107 V HA 0.693 4.814 4.120 0.001 0.000 0.309 107 V C -1.021 174.906 176.094 -0.278 0.000 1.077 107 V CA -0.335 61.637 62.300 -0.547 0.000 0.910 107 V CB 2.459 33.672 31.823 -1.017 0.000 1.008 107 V HN 0.655 nan 8.190 nan 0.000 0.424 108 V N 7.338 127.227 119.914 -0.043 0.000 2.459 108 V HA 0.584 4.705 4.120 0.001 0.000 0.295 108 V C -0.473 175.768 176.094 0.246 0.000 1.029 108 V CA -0.530 61.846 62.300 0.127 0.000 0.874 108 V CB 1.548 33.532 31.823 0.269 0.000 0.985 108 V HN 0.706 nan 8.190 nan 0.000 0.438 109 L N 3.964 125.348 121.223 0.269 0.000 2.342 109 L HA 1.051 5.391 4.340 0.001 0.000 0.271 109 L C 0.588 177.758 176.870 0.500 0.000 1.008 109 L CA 0.299 55.291 54.840 0.255 0.000 0.818 109 L CB 1.885 43.999 42.059 0.092 0.000 1.296 109 L HN 0.925 nan 8.230 nan 0.000 0.427 110 G N -0.097 108.947 108.800 0.406 0.000 2.351 110 G HA2 0.359 4.320 3.960 0.001 0.000 0.279 110 G HA3 0.359 4.320 3.960 0.001 0.000 0.279 110 G C -2.032 173.118 174.900 0.416 0.000 1.297 110 G CA -0.429 44.960 45.100 0.481 0.000 0.886 110 G HN 0.981 nan 8.290 nan 0.000 0.493 111 H N -0.286 118.919 119.070 0.225 0.000 3.094 111 H HA 0.523 5.080 4.556 0.001 0.000 0.346 111 H C -1.026 174.367 175.328 0.109 0.000 1.238 111 H CA -0.863 55.304 56.048 0.198 0.000 1.209 111 H CB 1.357 31.180 29.762 0.101 0.000 1.911 111 H HN 0.691 nan 8.280 nan 0.000 0.540 112 R N 3.014 123.402 120.500 -0.186 0.000 2.498 112 R HA -0.024 4.317 4.340 0.001 0.000 0.334 112 R C 0.894 176.880 176.300 -0.524 0.000 1.106 112 R CA 0.200 56.124 56.100 -0.294 0.000 0.995 112 R CB 0.171 30.405 30.300 -0.109 0.000 0.989 112 R HN 0.807 nan 8.270 nan 0.000 0.455 113 K N 2.754 122.813 120.400 -0.569 0.000 2.076 113 K HA -0.104 4.217 4.320 0.001 0.000 0.204 113 K C -0.093 176.407 176.600 -0.167 0.000 1.051 113 K CA 1.801 57.851 56.287 -0.396 0.000 0.949 113 K CB 0.300 32.681 32.500 -0.198 0.000 0.726 113 K HN 0.708 nan 8.250 nan 0.000 0.443 114 D N -2.423 117.910 120.400 -0.113 0.000 3.798 114 D HA 0.208 4.849 4.640 0.001 0.000 0.296 114 D C 0.555 176.835 176.300 -0.033 0.000 1.489 114 D CA -0.142 53.826 54.000 -0.053 0.000 0.988 114 D CB -0.098 40.688 40.800 -0.022 0.000 1.360 114 D HN -0.086 nan 8.370 nan 0.000 0.641 115 A N -0.172 122.638 122.820 -0.018 0.000 1.935 115 A HA 0.091 4.412 4.320 0.001 0.000 0.214 115 A C 1.848 179.464 177.584 0.053 0.000 1.178 115 A CA 1.647 53.672 52.037 -0.021 0.000 0.640 115 A CB -0.942 18.020 19.000 -0.063 0.000 0.825 115 A HN 0.556 nan 8.150 nan 0.000 0.447 116 S N -0.464 115.286 115.700 0.085 0.000 2.660 116 S HA 0.069 4.540 4.470 0.001 0.000 0.223 116 S C 0.922 175.705 174.600 0.305 0.000 0.963 116 S CA 0.884 59.214 58.200 0.217 0.000 0.932 116 S CB -0.283 62.985 63.200 0.114 0.000 0.775 116 S HN 0.277 nan 8.310 nan 0.000 0.531 117 S N 1.134 116.906 115.700 0.121 0.000 2.568 117 S HA 0.191 4.662 4.470 0.001 0.000 0.232 117 S C 0.898 175.285 174.600 -0.355 0.000 0.975 117 S CA -0.377 57.689 58.200 -0.223 0.000 0.949 117 S CB -0.432 62.626 63.200 -0.236 0.000 0.829 117 S HN 0.836 nan 8.310 nan 0.000 0.479 118 Y N 1.360 121.535 120.300 -0.209 0.000 2.465 118 Y HA -0.184 4.367 4.550 0.001 0.000 0.289 118 Y C 1.510 177.311 175.900 -0.166 0.000 1.150 118 Y CA 0.360 58.362 58.100 -0.163 0.000 1.293 118 Y CB -1.560 36.849 38.460 -0.086 0.000 0.977 118 Y HN 0.530 nan 8.280 nan 0.000 0.556 119 Y N -0.642 119.210 120.300 -0.748 0.000 2.519 119 Y HA 0.345 4.896 4.550 0.001 0.000 0.311 119 Y C 0.694 176.419 175.900 -0.292 0.000 1.207 119 Y CA -0.208 57.499 58.100 -0.655 0.000 1.289 119 Y CB -0.782 37.276 38.460 -0.669 0.000 1.059 119 Y HN 0.188 nan 8.280 nan 0.000 0.507 120 L N 0.023 120.959 121.223 -0.478 0.000 2.728 120 L HA 0.268 4.609 4.340 0.001 0.000 0.238 120 L C 0.663 177.277 176.870 -0.428 0.000 1.143 120 L CA 0.049 54.623 54.840 -0.443 0.000 0.937 120 L CB -0.013 41.647 42.059 -0.665 0.000 1.225 120 L HN 0.190 nan 8.230 nan 0.000 0.507 121 N N 0.154 118.697 118.700 -0.261 0.000 2.258 121 N HA 0.041 4.782 4.740 0.001 0.000 0.183 121 N C 0.190 175.639 175.510 -0.102 0.000 1.029 121 N CA 0.433 53.390 53.050 -0.155 0.000 0.857 121 N CB 0.131 38.564 38.487 -0.089 0.000 1.008 121 N HN 0.014 nan 8.380 nan 0.000 0.433 122 L N 0.956 122.090 121.223 -0.149 0.000 2.313 122 L HA 0.413 4.754 4.340 0.001 0.000 0.282 122 L C -0.790 175.857 176.870 -0.371 0.000 1.092 122 L CA -0.317 54.391 54.840 -0.219 0.000 0.831 122 L CB -1.343 40.553 42.059 -0.272 0.000 1.159 122 L HN 0.017 nan 8.230 nan 0.000 0.442 123 F N 3.929 123.894 119.950 0.026 0.000 2.415 123 F HA 0.459 4.987 4.527 0.001 0.000 0.348 123 F C -1.180 174.594 175.800 -0.043 0.000 1.119 123 F CA -1.650 56.318 58.000 -0.053 0.000 1.069 123 F CB 0.887 39.807 39.000 -0.133 0.000 1.124 123 F HN 0.398 nan 8.300 nan 0.000 0.472 124 P HA -0.107 nan 4.420 nan 0.000 0.240 124 P C 0.990 178.304 177.300 0.023 0.000 1.190 124 P CA 0.712 63.843 63.100 0.051 0.000 0.781 124 P CB 0.176 31.882 31.700 0.009 0.000 0.931 125 Q N -1.589 118.151 119.800 -0.101 0.000 2.378 125 Q HA -0.048 4.293 4.340 0.001 0.000 0.205 125 Q C 0.110 176.042 176.000 -0.114 0.000 0.954 125 Q CA 0.722 56.403 55.803 -0.204 0.000 0.901 125 Q CB -0.260 28.221 28.738 -0.430 0.000 0.981 125 Q HN 0.233 nan 8.270 nan 0.000 0.483 126 W N 1.120 122.478 121.300 0.095 0.000 2.703 126 W HA 0.459 5.120 4.660 0.002 0.000 0.359 126 W C -0.743 175.842 176.519 0.111 0.000 1.168 126 W CA -1.411 55.975 57.345 0.068 0.000 1.177 126 W CB 0.446 29.902 29.460 -0.006 0.000 1.434 126 W HN -0.086 nan 8.180 nan 0.000 0.618 127 D N 0.097 120.713 120.400 0.359 0.000 2.210 127 D HA 0.200 4.841 4.640 0.001 0.000 0.249 127 D C -1.209 175.248 176.300 0.262 0.000 1.078 127 D CA 0.024 54.185 54.000 0.269 0.000 0.875 127 D CB 0.843 41.798 40.800 0.258 0.000 1.175 127 D HN 0.128 nan 8.370 nan 0.000 0.440 128 Y N 2.925 123.307 120.300 0.135 0.000 2.328 128 Y HA 0.496 5.047 4.550 0.001 0.000 0.336 128 Y C -1.719 174.243 175.900 0.103 0.000 0.960 128 Y CA -1.259 56.913 58.100 0.121 0.000 1.134 128 Y CB 0.819 39.368 38.460 0.149 0.000 1.166 128 Y HN 0.268 nan 8.280 nan 0.000 0.464 129 L N 6.280 127.250 121.223 -0.423 0.000 2.305 129 L HA 0.481 4.822 4.340 0.001 0.000 0.284 129 L C -0.574 175.895 176.870 -0.668 0.000 1.013 129 L CA -0.324 54.268 54.840 -0.413 0.000 0.819 129 L CB 1.321 43.293 42.059 -0.144 0.000 1.227 129 L HN 0.732 nan 8.230 nan 0.000 0.417 130 E N 2.864 122.728 120.200 -0.560 0.000 2.229 130 E HA 0.285 4.636 4.350 0.001 0.000 0.283 130 E C -0.191 176.347 176.600 -0.102 0.000 1.030 130 E CA -0.059 56.139 56.400 -0.336 0.000 0.836 130 E CB 0.846 30.478 29.700 -0.113 0.000 1.068 130 E HN 0.831 nan 8.360 nan 0.000 0.401 131 T N 1.106 115.638 114.554 -0.035 0.000 3.030 131 T HA 0.648 4.999 4.350 0.001 0.000 0.274 131 T C 0.885 175.485 174.700 -0.167 0.000 1.187 131 T CA 0.022 62.107 62.100 -0.025 0.000 0.949 131 T CB 0.103 68.966 68.868 -0.007 0.000 2.268 131 T HN 0.714 nan 8.240 nan 0.000 0.554 132 G N 0.838 109.357 108.800 -0.468 0.000 2.960 132 G HA2 -0.146 3.815 3.960 0.001 0.000 0.267 132 G HA3 -0.146 3.815 3.960 0.001 0.000 0.267 132 G C -0.426 174.229 174.900 -0.408 0.000 1.492 132 G CA 0.314 44.895 45.100 -0.866 0.000 0.953 132 G HN 1.319 nan 8.290 nan 0.000 0.555 133 H N -0.185 118.644 119.070 -0.403 0.000 2.652 133 H HA 0.535 5.092 4.556 0.001 0.000 0.349 133 H C -0.250 175.120 175.328 0.070 0.000 1.099 133 H CA -0.556 55.275 56.048 -0.362 0.000 1.417 133 H CB 0.344 30.089 29.762 -0.028 0.000 1.457 133 H HN 0.418 nan 8.280 nan 0.000 0.568 134 Y N 5.808 125.853 120.300 -0.426 0.000 2.804 134 Y HA 0.259 4.810 4.550 0.001 0.000 0.330 134 Y C -2.225 173.378 175.900 -0.495 0.000 1.092 134 Y CA -3.557 54.376 58.100 -0.278 0.000 1.315 134 Y CB -0.063 38.424 38.460 0.045 0.000 1.188 134 Y HN 0.559 nan 8.280 nan 0.000 0.512 135 P HA 0.258 nan 4.420 nan 0.000 0.297 135 P C -0.944 176.199 177.300 -0.260 0.000 1.342 135 P CA -0.256 62.626 63.100 -0.364 0.000 0.801 135 P CB 1.495 33.110 31.700 -0.141 0.000 0.920 136 D N 2.618 122.807 120.400 -0.351 0.000 2.990 136 D HA 0.344 4.985 4.640 0.001 0.000 0.227 136 D C -1.210 174.786 176.300 -0.505 0.000 1.249 136 D CA -0.409 53.422 54.000 -0.282 0.000 0.891 136 D CB 0.812 41.627 40.800 0.026 0.000 1.647 136 D HN 0.065 nan 8.370 nan 0.000 0.530 137 F N 0.481 120.352 119.950 -0.132 0.000 2.443 137 F HA 0.559 5.087 4.527 0.001 0.000 0.335 137 F C 0.807 176.468 175.800 -0.233 0.000 1.104 137 F CA -0.807 57.005 58.000 -0.312 0.000 1.013 137 F CB 2.257 40.834 39.000 -0.705 0.000 1.136 137 F HN 0.260 nan 8.300 nan 0.000 0.470 138 S N 1.088 116.796 115.700 0.013 0.000 2.775 138 S HA 0.270 4.741 4.470 0.001 0.000 0.277 138 S C 0.394 175.096 174.600 0.170 0.000 1.156 138 S CA -0.609 57.667 58.200 0.127 0.000 1.081 138 S CB 0.876 64.154 63.200 0.130 0.000 1.054 138 S HN 0.606 nan 8.310 nan 0.000 0.482 139 S N 3.012 118.871 115.700 0.264 0.000 2.383 139 S HA -0.122 4.349 4.470 0.001 0.000 0.229 139 S C 1.893 176.635 174.600 0.236 0.000 1.030 139 S CA 2.027 60.405 58.200 0.297 0.000 1.002 139 S CB -0.473 62.950 63.200 0.372 0.000 0.829 139 S HN 0.846 nan 8.310 nan 0.000 0.467 140 T N 2.780 117.463 114.554 0.216 0.000 2.652 140 T HA -0.086 4.265 4.350 0.001 0.000 0.267 140 T C 2.231 177.057 174.700 0.209 0.000 1.039 140 T CA 1.345 63.570 62.100 0.208 0.000 1.153 140 T CB -0.694 68.281 68.868 0.178 0.000 0.863 140 T HN 0.510 nan 8.240 nan 0.000 0.428 141 A N 1.037 123.965 122.820 0.179 0.000 1.908 141 A HA -0.029 4.292 4.320 0.001 0.000 0.218 141 A C 2.336 180.020 177.584 0.166 0.000 1.181 141 A CA 1.300 53.436 52.037 0.165 0.000 0.627 141 A CB -0.831 18.248 19.000 0.132 0.000 0.818 141 A HN 0.543 nan 8.150 nan 0.000 0.445 142 I N -1.197 119.469 120.570 0.161 0.000 2.202 142 I HA -0.226 3.945 4.170 0.001 0.000 0.242 142 I C 2.766 178.918 176.117 0.057 0.000 1.091 142 I CA 1.224 62.605 61.300 0.134 0.000 1.368 142 I CB -0.357 37.728 38.000 0.141 0.000 1.058 142 I HN 0.255 nan 8.210 nan 0.000 0.410 143 R N 0.772 121.338 120.500 0.109 0.000 2.096 143 R HA -0.104 4.237 4.340 0.001 0.000 0.235 143 R C 2.409 178.760 176.300 0.085 0.000 1.127 143 R CA 1.388 57.543 56.100 0.091 0.000 0.968 143 R CB -0.704 29.753 30.300 0.263 0.000 0.861 143 R HN 0.470 nan 8.270 nan 0.000 0.440 144 G N 0.997 109.879 108.800 0.135 0.000 2.480 144 G HA2 -0.321 3.640 3.960 0.001 0.000 0.216 144 G HA3 -0.321 3.640 3.960 0.001 0.000 0.216 144 G C 1.560 176.473 174.900 0.021 0.000 1.200 144 G CA 1.035 46.181 45.100 0.077 0.000 0.782 144 G HN 0.418 nan 8.290 nan 0.000 0.554 145 A N 0.113 123.007 122.820 0.123 0.000 1.869 145 A HA -0.195 4.126 4.320 0.001 0.000 0.218 145 A C 2.288 179.966 177.584 0.156 0.000 1.203 145 A CA 2.103 54.257 52.037 0.195 0.000 0.638 145 A CB -1.044 18.154 19.000 0.331 0.000 0.831 145 A HN 0.552 nan 8.150 nan 0.000 0.450 146 Y N -0.970 119.214 120.300 -0.194 0.000 2.241 146 Y HA -0.224 4.327 4.550 0.001 0.000 0.286 146 Y C 1.784 177.568 175.900 -0.194 0.000 1.166 146 Y CA 1.932 59.799 58.100 -0.387 0.000 1.203 146 Y CB -0.315 37.708 38.460 -0.728 0.000 0.977 146 Y HN 0.278 nan 8.280 nan 0.000 0.529 147 F N -0.315 119.504 119.950 -0.218 0.000 2.569 147 F HA 0.065 4.593 4.527 0.001 0.000 0.295 147 F C 2.157 177.790 175.800 -0.279 0.000 1.115 147 F CA 0.881 58.630 58.000 -0.418 0.000 1.450 147 F CB -0.330 38.219 39.000 -0.752 0.000 1.107 147 F HN 0.013 nan 8.300 nan 0.000 0.563 148 E N -0.607 119.594 120.200 0.002 0.000 2.051 148 E HA 0.106 4.457 4.350 0.001 0.000 0.189 148 E C 1.864 178.523 176.600 0.099 0.000 0.979 148 E CA 1.208 57.664 56.400 0.093 0.000 0.803 148 E CB -0.211 29.570 29.700 0.136 0.000 0.761 148 E HN 0.338 nan 8.360 nan 0.000 0.451 149 G N 0.317 109.183 108.800 0.111 0.000 2.227 149 G HA2 -0.191 3.770 3.960 0.001 0.000 0.168 149 G HA3 -0.191 3.770 3.960 0.001 0.000 0.168 149 G C -0.089 174.899 174.900 0.146 0.000 1.006 149 G CA -0.299 44.876 45.100 0.125 0.000 0.684 149 G HN 0.041 nan 8.290 nan 0.000 0.489 150 K N 1.488 121.988 120.400 0.167 0.000 2.199 150 K HA 0.203 4.524 4.320 0.001 0.000 0.226 150 K C 1.296 177.988 176.600 0.152 0.000 1.237 150 K CA -0.020 56.354 56.287 0.145 0.000 1.170 150 K CB 0.114 32.701 32.500 0.145 0.000 1.418 150 K HN 0.500 nan 8.250 nan 0.000 0.255 151 E N 0.498 120.733 120.200 0.058 0.000 2.118 151 E HA -0.183 4.168 4.350 0.001 0.000 0.195 151 E C 2.087 178.481 176.600 -0.344 0.000 0.992 151 E CA 1.204 57.482 56.400 -0.203 0.000 0.804 151 E CB 0.006 29.622 29.700 -0.140 0.000 0.741 151 E HN 0.716 nan 8.360 nan 0.000 0.458 152 G N 1.427 110.149 108.800 -0.130 0.000 2.479 152 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 152 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 152 G C 1.119 175.978 174.900 -0.068 0.000 1.115 152 G CA 0.705 45.746 45.100 -0.097 0.000 0.757 152 G HN 0.155 nan 8.290 nan 0.000 0.560 153 D N -1.127 119.269 120.400 -0.007 0.000 2.347 153 D HA 0.036 4.677 4.640 0.001 0.000 0.213 153 D C 1.528 177.926 176.300 0.164 0.000 0.985 153 D CA 0.634 54.687 54.000 0.088 0.000 0.879 153 D CB 0.195 41.086 40.800 0.151 0.000 0.919 153 D HN 0.724 nan 8.370 nan 0.000 0.526 154 Y N -2.485 117.866 120.300 0.084 0.000 2.437 154 Y HA 0.314 4.865 4.550 0.001 0.000 0.266 154 Y C 1.684 177.636 175.900 0.086 0.000 1.077 154 Y CA -0.239 57.917 58.100 0.095 0.000 1.235 154 Y CB -0.344 38.187 38.460 0.119 0.000 1.303 154 Y HN -0.261 nan 8.280 nan 0.000 0.536 155 L N 2.110 123.164 121.223 -0.281 0.000 2.046 155 L HA -0.168 4.173 4.340 0.001 0.000 0.208 155 L C 2.015 178.887 176.870 0.004 0.000 1.077 155 L CA 2.028 56.785 54.840 -0.138 0.000 0.747 155 L CB -0.497 41.434 42.059 -0.214 0.000 0.896 155 L HN 0.413 nan 8.230 nan 0.000 0.432 156 D N -0.485 119.919 120.400 0.008 0.000 2.378 156 D HA -0.144 4.497 4.640 0.001 0.000 0.227 156 D C 1.449 177.829 176.300 0.133 0.000 1.012 156 D CA 0.696 54.727 54.000 0.051 0.000 0.905 156 D CB 0.039 40.855 40.800 0.027 0.000 0.895 156 D HN 0.359 nan 8.370 nan 0.000 0.532 157 K N 0.372 120.875 120.400 0.172 0.000 2.399 157 K HA 0.129 4.450 4.320 0.001 0.000 0.196 157 K C 0.898 177.602 176.600 0.174 0.000 1.117 157 K CA 0.185 56.644 56.287 0.287 0.000 0.965 157 K CB 1.888 34.556 32.500 0.280 0.000 0.983 157 K HN 0.179 nan 8.250 nan 0.000 0.531 158 V N 0.094 120.090 119.914 0.137 0.000 2.715 158 V HA 0.505 4.626 4.120 0.001 0.000 0.310 158 V C -2.925 173.199 176.094 0.051 0.000 1.054 158 V CA -3.051 59.296 62.300 0.078 0.000 0.928 158 V CB 1.734 33.634 31.823 0.128 0.000 1.007 158 V HN -0.156 nan 8.190 nan 0.000 0.437 159 P HA 0.153 nan 4.420 nan 0.000 0.266 159 P C -2.164 175.171 177.300 0.058 0.000 1.186 159 P CA -0.606 62.520 63.100 0.044 0.000 0.767 159 P CB -0.084 31.673 31.700 0.095 0.000 0.820 160 P HA -0.244 nan 4.420 nan 0.000 0.216 160 P C 1.202 178.529 177.300 0.045 0.000 1.153 160 P CA 2.100 65.224 63.100 0.041 0.000 0.858 160 P CB -0.330 31.386 31.700 0.027 0.000 0.789 161 A N -0.624 122.220 122.820 0.041 0.000 1.930 161 A HA -0.164 4.157 4.320 0.001 0.000 0.217 161 A C 2.146 179.756 177.584 0.044 0.000 1.175 161 A CA 1.320 53.374 52.037 0.029 0.000 0.627 161 A CB -1.417 17.584 19.000 0.003 0.000 0.815 161 A HN 0.026 nan 8.150 nan 0.000 0.443 162 I N 0.153 120.758 120.570 0.058 0.000 2.127 162 I HA -0.279 3.892 4.170 0.001 0.000 0.241 162 I C 3.015 179.160 176.117 0.047 0.000 1.075 162 I CA 1.573 62.901 61.300 0.046 0.000 1.334 162 I CB -1.707 36.334 38.000 0.069 0.000 1.040 162 I HN 0.370 nan 8.210 nan 0.000 0.405 163 A N 0.474 123.343 122.820 0.082 0.000 1.927 163 A HA -0.306 4.015 4.320 0.001 0.000 0.220 163 A C 2.192 179.843 177.584 0.112 0.000 1.185 163 A CA 2.339 54.451 52.037 0.125 0.000 0.639 163 A CB -0.856 18.211 19.000 0.112 0.000 0.820 163 A HN 0.479 nan 8.150 nan 0.000 0.451 164 D N -1.987 118.468 120.400 0.093 0.000 2.123 164 D HA -0.186 4.455 4.640 0.001 0.000 0.196 164 D C 1.739 178.122 176.300 0.139 0.000 0.992 164 D CA 1.589 55.647 54.000 0.097 0.000 0.833 164 D CB -0.243 40.602 40.800 0.076 0.000 0.954 164 D HN 0.507 nan 8.370 nan 0.000 0.455 165 Y N 1.191 121.474 120.300 -0.028 0.000 2.220 165 Y HA -0.037 4.513 4.550 0.001 0.000 0.291 165 Y C 2.318 178.212 175.900 -0.010 0.000 1.129 165 Y CA 0.932 58.999 58.100 -0.054 0.000 1.161 165 Y CB -0.600 37.759 38.460 -0.168 0.000 0.997 165 Y HN -0.065 nan 8.280 nan 0.000 0.522 166 L N -0.209 120.940 121.223 -0.124 0.000 1.989 166 L HA -0.314 4.027 4.340 0.001 0.000 0.211 166 L C 2.684 179.653 176.870 0.166 0.000 1.071 166 L CA 1.622 56.404 54.840 -0.095 0.000 0.749 166 L CB -0.765 41.208 42.059 -0.143 0.000 0.890 166 L HN 0.208 nan 8.230 nan 0.000 0.431 167 Q N -0.289 119.603 119.800 0.153 0.000 2.029 167 Q HA -0.239 4.102 4.340 0.001 0.000 0.209 167 Q C 2.210 178.246 176.000 0.059 0.000 0.999 167 Q CA 2.563 58.435 55.803 0.116 0.000 0.857 167 Q CB -0.912 27.885 28.738 0.097 0.000 0.926 167 Q HN 0.560 nan 8.270 nan 0.000 0.415 168 T N 0.987 115.582 114.554 0.070 0.000 2.746 168 T HA -0.142 4.209 4.350 0.001 0.000 0.267 168 T C 1.534 176.265 174.700 0.053 0.000 1.039 168 T CA 1.145 63.286 62.100 0.068 0.000 1.142 168 T CB -0.463 68.485 68.868 0.133 0.000 0.866 168 T HN 0.185 nan 8.240 nan 0.000 0.444 169 F N 2.232 122.095 119.950 -0.145 0.000 2.216 169 F HA -0.087 4.441 4.527 0.002 0.000 0.300 169 F C 2.458 178.194 175.800 -0.106 0.000 1.085 169 F CA 0.955 58.892 58.000 -0.105 0.000 1.326 169 F CB -0.530 38.401 39.000 -0.114 0.000 1.027 169 F HN 0.152 nan 8.300 nan 0.000 0.497 170 Q N -0.133 119.518 119.800 -0.248 0.000 2.268 170 Q HA -0.233 4.108 4.340 0.001 0.000 0.210 170 Q C 1.852 177.569 176.000 -0.472 0.000 0.988 170 Q CA 1.321 56.645 55.803 -0.800 0.000 0.883 170 Q CB -0.283 28.076 28.738 -0.632 0.000 0.911 170 Q HN 0.355 nan 8.270 nan 0.000 0.430 171 K N 0.554 120.806 120.400 -0.247 0.000 2.296 171 K HA 0.047 4.368 4.320 0.001 0.000 0.200 171 K C 1.100 177.613 176.600 -0.145 0.000 1.048 171 K CA 0.077 56.280 56.287 -0.140 0.000 0.966 171 K CB -0.130 32.327 32.500 -0.072 0.000 0.754 171 K HN -0.008 nan 8.250 nan 0.000 0.466 172 S N 1.471 117.005 115.700 -0.277 0.000 2.558 172 S HA -0.086 4.385 4.470 0.001 0.000 0.287 172 S C 1.336 175.829 174.600 -0.179 0.000 1.321 172 S CA -0.098 57.907 58.200 -0.324 0.000 1.048 172 S CB 0.915 63.567 63.200 -0.913 0.000 0.844 172 S HN 0.245 nan 8.310 nan 0.000 0.512 173 E N 2.953 123.092 120.200 -0.103 0.000 2.204 173 E HA -0.119 4.232 4.350 0.001 0.000 0.195 173 E C 2.061 178.636 176.600 -0.041 0.000 0.990 173 E CA 1.484 57.856 56.400 -0.046 0.000 0.821 173 E CB -0.019 29.670 29.700 -0.018 0.000 0.750 173 E HN 0.686 nan 8.360 nan 0.000 0.477 174 R N -1.382 119.077 120.500 -0.069 0.000 2.062 174 R HA -0.103 4.238 4.340 0.001 0.000 0.229 174 R C 2.148 178.450 176.300 0.003 0.000 1.128 174 R CA 1.271 57.365 56.100 -0.010 0.000 0.960 174 R CB -0.553 29.809 30.300 0.104 0.000 0.855 174 R HN 0.298 nan 8.270 nan 0.000 0.432 175 Y N 0.970 121.130 120.300 -0.233 0.000 2.193 175 Y HA -0.269 4.282 4.550 0.002 0.000 0.285 175 Y C 1.723 177.625 175.900 0.003 0.000 1.166 175 Y CA 1.835 59.894 58.100 -0.069 0.000 1.181 175 Y CB -0.102 38.225 38.460 -0.222 0.000 0.976 175 Y HN 0.080 nan 8.280 nan 0.000 0.520 176 I N -0.269 120.336 120.570 0.058 0.000 2.113 176 I HA -0.364 3.806 4.170 0.001 0.000 0.238 176 I C 2.676 178.749 176.117 -0.073 0.000 1.070 176 I CA 1.429 62.729 61.300 -0.001 0.000 1.332 176 I CB -0.781 37.233 38.000 0.023 0.000 1.044 176 I HN 0.319 nan 8.210 nan 0.000 0.402 177 A N 0.462 123.247 122.820 -0.059 0.000 1.972 177 A HA -0.128 4.193 4.320 0.001 0.000 0.219 177 A C 2.297 179.810 177.584 -0.118 0.000 1.169 177 A CA 1.267 53.258 52.037 -0.076 0.000 0.635 177 A CB -0.741 18.224 19.000 -0.058 0.000 0.810 177 A HN 0.403 nan 8.150 nan 0.000 0.446 178 L N -1.216 119.931 121.223 -0.127 0.000 2.156 178 L HA -0.192 4.149 4.340 0.001 0.000 0.208 178 L C 2.665 179.272 176.870 -0.438 0.000 1.095 178 L CA 0.877 55.576 54.840 -0.234 0.000 0.770 178 L CB -0.568 41.449 42.059 -0.070 0.000 0.914 178 L HN 0.509 nan 8.230 nan 0.000 0.439 179 C N -0.258 118.836 119.300 -0.342 0.000 2.432 179 C HA -0.201 4.260 4.460 0.001 0.000 0.277 179 C C 2.638 177.550 174.990 -0.130 0.000 1.249 179 C CA 1.011 59.860 59.018 -0.281 0.000 1.725 179 C CB -0.617 26.948 27.740 -0.291 0.000 2.028 179 C HN 0.580 nan 8.230 nan 0.000 0.477 180 D N 0.234 120.572 120.400 -0.103 0.000 2.133 180 D HA -0.191 4.449 4.640 0.001 0.000 0.195 180 D C 2.069 178.356 176.300 -0.021 0.000 0.997 180 D CA 1.587 55.561 54.000 -0.043 0.000 0.840 180 D CB -0.319 40.448 40.800 -0.056 0.000 0.947 180 D HN 0.620 nan 8.370 nan 0.000 0.452 181 E N -1.085 119.064 120.200 -0.086 0.000 2.051 181 E HA -0.221 4.130 4.350 0.001 0.000 0.192 181 E C 2.176 178.775 176.600 -0.002 0.000 0.991 181 E CA 0.778 57.140 56.400 -0.063 0.000 0.799 181 E CB -0.306 29.314 29.700 -0.134 0.000 0.748 181 E HN 0.385 nan 8.360 nan 0.000 0.449 182 Y N 1.143 121.296 120.300 -0.246 0.000 2.207 182 Y HA -0.266 4.285 4.550 0.002 0.000 0.287 182 Y C 2.176 178.048 175.900 -0.045 0.000 1.156 182 Y CA 1.949 59.922 58.100 -0.212 0.000 1.182 182 Y CB 0.107 38.338 38.460 -0.381 0.000 0.979 182 Y HN 0.105 nan 8.280 nan 0.000 0.521 183 Q N -1.118 118.726 119.800 0.073 0.000 2.049 183 Q HA -0.170 4.170 4.340 0.001 0.000 0.198 183 Q C 2.100 178.117 176.000 0.029 0.000 0.971 183 Q CA 1.728 57.564 55.803 0.056 0.000 0.833 183 Q CB -0.432 28.361 28.738 0.092 0.000 0.896 183 Q HN 0.597 nan 8.270 nan 0.000 0.434 184 F N 1.099 121.012 119.950 -0.062 0.000 2.095 184 F HA -0.225 4.303 4.527 0.001 0.000 0.298 184 F C 1.657 177.442 175.800 -0.025 0.000 1.104 184 F CA 1.336 59.313 58.000 -0.038 0.000 1.232 184 F CB -0.068 38.900 39.000 -0.052 0.000 0.987 184 F HN -0.029 nan 8.300 nan 0.000 0.475 185 L N -0.284 120.921 121.223 -0.030 0.000 2.056 185 L HA -0.200 4.141 4.340 0.001 0.000 0.207 185 L C 2.535 179.301 176.870 -0.174 0.000 1.078 185 L CA 1.422 56.183 54.840 -0.131 0.000 0.749 185 L CB -0.882 41.139 42.059 -0.063 0.000 0.901 185 L HN 0.184 nan 8.230 nan 0.000 0.433 186 Q N 0.072 119.714 119.800 -0.262 0.000 2.124 186 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 186 Q C 2.200 178.129 176.000 -0.119 0.000 0.977 186 Q CA 1.960 57.628 55.803 -0.226 0.000 0.850 186 Q CB -0.224 28.326 28.738 -0.313 0.000 0.901 186 Q HN 0.477 nan 8.270 nan 0.000 0.429 187 A N -0.951 121.788 122.820 -0.135 0.000 1.855 187 A HA -0.194 4.127 4.320 0.001 0.000 0.215 187 A C 1.968 179.473 177.584 -0.133 0.000 1.191 187 A CA 1.412 53.375 52.037 -0.123 0.000 0.613 187 A CB -1.138 17.785 19.000 -0.128 0.000 0.829 187 A HN 0.559 nan 8.150 nan 0.000 0.442 188 Y N 0.794 120.883 120.300 -0.351 0.000 2.114 188 Y HA -0.291 4.260 4.550 0.001 0.000 0.282 188 Y C 2.355 178.271 175.900 0.026 0.000 1.165 188 Y CA 2.521 60.458 58.100 -0.272 0.000 1.148 188 Y CB -0.169 37.994 38.460 -0.496 0.000 0.972 188 Y HN 0.287 nan 8.280 nan 0.000 0.504 189 K N -0.613 119.887 120.400 0.167 0.000 2.057 189 K HA -0.248 4.073 4.320 0.001 0.000 0.206 189 K C 2.152 178.834 176.600 0.137 0.000 1.050 189 K CA 1.451 57.856 56.287 0.197 0.000 0.935 189 K CB -0.285 32.292 32.500 0.128 0.000 0.715 189 K HN 0.199 nan 8.250 nan 0.000 0.439 190 Q N 1.118 120.940 119.800 0.035 0.000 2.112 190 Q HA -0.137 4.204 4.340 0.001 0.000 0.206 190 Q C 1.771 177.745 176.000 -0.043 0.000 0.987 190 Q CA 2.063 57.865 55.803 -0.002 0.000 0.858 190 Q CB -0.432 28.285 28.738 -0.034 0.000 0.905 190 Q HN 0.326 nan 8.270 nan 0.000 0.420 191 A N -1.385 121.361 122.820 -0.124 0.000 2.178 191 A HA -0.128 4.193 4.320 0.001 0.000 0.218 191 A C 1.117 178.468 177.584 -0.389 0.000 1.157 191 A CA 1.126 52.989 52.037 -0.290 0.000 0.689 191 A CB -0.838 17.902 19.000 -0.435 0.000 0.787 191 A HN 0.613 nan 8.150 nan 0.000 0.465 192 W N -1.557 119.671 121.300 -0.120 0.000 3.132 192 W HA 0.470 5.131 4.660 0.001 0.000 0.364 192 W C 2.000 178.489 176.519 -0.050 0.000 1.129 192 W CA 0.088 57.388 57.345 -0.074 0.000 1.815 192 W CB 0.207 29.646 29.460 -0.035 0.000 1.099 192 W HN 0.311 nan 8.180 nan 0.000 0.605 193 A N 0.064 122.941 122.820 0.095 0.000 2.019 193 A HA -0.192 4.129 4.320 0.001 0.000 0.219 193 A C 2.021 179.622 177.584 0.030 0.000 1.164 193 A CA 2.169 54.242 52.037 0.059 0.000 0.644 193 A CB -1.053 17.960 19.000 0.022 0.000 0.805 193 A HN 0.237 nan 8.150 nan 0.000 0.449 194 T N -2.148 112.406 114.554 -0.001 0.000 3.160 194 T HA 0.462 4.813 4.350 0.001 0.000 0.257 194 T C 0.778 175.482 174.700 0.006 0.000 1.147 194 T CA 0.386 62.476 62.100 -0.018 0.000 1.064 194 T CB -0.588 68.249 68.868 -0.052 0.000 0.949 194 T HN 0.612 nan 8.240 nan 0.000 0.526 195 A N 3.285 126.149 122.820 0.072 0.000 2.462 195 A HA 0.468 4.788 4.320 0.001 0.000 0.243 195 A C -0.234 177.359 177.584 0.015 0.000 1.076 195 A CA -1.307 50.799 52.037 0.115 0.000 0.773 195 A CB 0.301 19.468 19.000 0.279 0.000 1.010 195 A HN 0.295 nan 8.150 nan 0.000 0.493 196 P HA -0.010 nan 4.420 nan 0.000 0.226 196 P C -0.543 176.409 177.300 -0.580 0.000 1.153 196 P CA 1.335 64.264 63.100 -0.284 0.000 0.777 196 P CB 0.015 31.561 31.700 -0.257 0.000 0.794 197 Y N -1.258 119.053 120.300 0.018 0.000 2.588 197 Y HA 0.550 5.101 4.550 0.001 0.000 0.343 197 Y C 0.157 176.039 175.900 -0.031 0.000 1.065 197 Y CA -1.676 56.417 58.100 -0.011 0.000 1.038 197 Y CB 1.074 39.518 38.460 -0.027 0.000 1.297 197 Y HN -0.209 nan 8.280 nan 0.000 0.467 198 A N 3.848 126.734 122.820 0.110 0.000 2.546 198 A HA 0.306 4.627 4.320 0.001 0.000 0.243 198 A C -2.136 175.362 177.584 -0.144 0.000 1.063 198 A CA -0.804 51.224 52.037 -0.015 0.000 0.757 198 A CB -0.774 18.213 19.000 -0.021 0.000 0.991 198 A HN 0.432 nan 8.150 nan 0.000 0.503 199 P HA 0.374 nan 4.420 nan 0.000 0.274 199 P C -0.405 176.415 177.300 -0.800 0.000 1.256 199 P CA -0.133 62.537 63.100 -0.716 0.000 0.795 199 P CB 0.907 31.729 31.700 -1.464 0.000 1.038 200 T N 0.651 114.660 114.554 -0.908 0.000 3.143 200 T HA 0.508 4.858 4.350 0.001 0.000 0.312 200 T C -1.255 173.105 174.700 -0.567 0.000 0.986 200 T CA -0.269 61.478 62.100 -0.588 0.000 1.024 200 T CB -0.225 68.470 68.868 -0.287 0.000 1.030 200 T HN 0.064 nan 8.240 nan 0.000 0.448 201 F N 4.058 124.014 119.950 0.010 0.000 2.421 201 F HA 0.658 5.186 4.527 0.002 0.000 0.337 201 F C 0.451 176.325 175.800 0.123 0.000 1.105 201 F CA -1.277 56.802 58.000 0.132 0.000 1.049 201 F CB 1.021 40.183 39.000 0.270 0.000 1.139 201 F HN 0.326 nan 8.300 nan 0.000 0.479 202 I N 2.575 123.359 120.570 0.356 0.000 2.406 202 I HA 0.474 4.645 4.170 0.001 0.000 0.290 202 I C -0.403 175.830 176.117 0.193 0.000 0.999 202 I CA -0.470 60.983 61.300 0.255 0.000 1.124 202 I CB 2.010 40.143 38.000 0.220 0.000 1.289 202 I HN 0.682 nan 8.210 nan 0.000 0.441 203 T N 0.684 115.324 114.554 0.142 0.000 2.901 203 T HA 0.708 5.059 4.350 0.001 0.000 0.293 203 T C -0.275 174.515 174.700 0.151 0.000 1.084 203 T CA -0.795 61.317 62.100 0.019 0.000 1.008 203 T CB 2.018 70.780 68.868 -0.177 0.000 1.170 203 T HN 0.583 nan 8.240 nan 0.000 0.509 204 T N -1.015 113.601 114.554 0.103 0.000 2.912 204 T HA 0.702 5.053 4.350 0.001 0.000 0.288 204 T C -1.418 173.352 174.700 0.117 0.000 1.030 204 T CA -0.805 61.401 62.100 0.177 0.000 1.020 204 T CB 1.674 70.623 68.868 0.135 0.000 1.056 204 T HN 0.654 nan 8.240 nan 0.000 0.480 205 D N 0.618 121.112 120.400 0.157 0.000 2.738 205 D HA 0.546 5.187 4.640 0.001 0.000 0.237 205 D C -0.918 175.451 176.300 0.115 0.000 1.123 205 D CA -0.499 53.534 54.000 0.055 0.000 0.856 205 D CB 2.346 43.094 40.800 -0.088 0.000 1.552 205 D HN 0.884 nan 8.370 nan 0.000 0.480 206 A N 1.566 124.417 122.820 0.052 0.000 2.292 206 A HA 0.546 4.867 4.320 0.001 0.000 0.319 206 A C -0.413 177.197 177.584 0.043 0.000 1.206 206 A CA -0.566 51.515 52.037 0.072 0.000 0.835 206 A CB 0.951 19.968 19.000 0.029 0.000 1.164 206 A HN 0.312 nan 8.150 nan 0.000 0.505 207 V N 4.333 124.303 119.914 0.093 0.000 2.284 207 V HA 0.302 4.423 4.120 0.001 0.000 0.274 207 V C -0.410 175.815 176.094 0.218 0.000 1.023 207 V CA -0.349 62.020 62.300 0.116 0.000 0.808 207 V CB 0.911 32.799 31.823 0.108 0.000 1.035 207 V HN 0.621 nan 8.190 nan 0.000 0.445 208 V N 5.509 125.525 119.914 0.171 0.000 2.398 208 V HA 0.600 4.720 4.120 0.001 0.000 0.286 208 V C -0.232 176.106 176.094 0.406 0.000 1.026 208 V CA -0.557 61.881 62.300 0.230 0.000 0.868 208 V CB 1.981 33.889 31.823 0.143 0.000 0.982 208 V HN 0.519 nan 8.190 nan 0.000 0.443 209 V N 4.944 125.096 119.914 0.397 0.000 2.524 209 V HA 0.518 4.639 4.120 0.001 0.000 0.297 209 V C -0.507 175.703 176.094 0.194 0.000 1.035 209 V CA -0.429 62.103 62.300 0.386 0.000 0.867 209 V CB 1.677 33.761 31.823 0.435 0.000 1.004 209 V HN 0.921 nan 8.190 nan 0.000 0.426 210 Q N 2.658 122.493 119.800 0.057 0.000 2.359 210 Q HA 0.652 4.993 4.340 0.001 0.000 0.274 210 Q C 0.278 176.223 176.000 -0.091 0.000 1.074 210 Q CA -0.194 55.523 55.803 -0.143 0.000 0.810 210 Q CB 2.226 30.712 28.738 -0.420 0.000 1.342 210 Q HN 1.306 nan 8.270 nan 0.000 0.427 211 A N 2.031 124.825 122.820 -0.045 0.000 2.462 211 A HA -0.202 4.119 4.320 0.001 0.000 0.294 211 A C 1.018 178.680 177.584 0.129 0.000 1.461 211 A CA 1.563 53.615 52.037 0.024 0.000 0.765 211 A CB -2.301 16.689 19.000 -0.016 0.000 1.071 211 A HN 1.728 nan 8.150 nan 0.000 0.401 212 G N -1.676 107.175 108.800 0.085 0.000 2.166 212 G HA2 -0.284 3.677 3.960 0.001 0.000 0.260 212 G HA3 -0.284 3.677 3.960 0.001 0.000 0.260 212 G C -0.060 174.802 174.900 -0.064 0.000 0.986 212 G CA 1.239 46.358 45.100 0.032 0.000 0.683 212 G HN 1.655 nan 8.290 nan 0.000 0.527 213 H N -1.382 117.756 119.070 0.113 0.000 2.469 213 H HA 0.598 5.155 4.556 0.001 0.000 0.342 213 H C -0.014 175.547 175.328 0.387 0.000 1.115 213 H CA -0.577 55.607 56.048 0.227 0.000 1.204 213 H CB 2.000 31.898 29.762 0.225 0.000 1.492 213 H HN 0.178 nan 8.280 nan 0.000 0.499 214 V N 3.631 123.799 119.914 0.424 0.000 2.427 214 V HA 0.090 4.211 4.120 0.001 0.000 0.286 214 V C -0.095 176.078 176.094 0.132 0.000 1.034 214 V CA -0.952 61.538 62.300 0.317 0.000 0.893 214 V CB 1.394 33.305 31.823 0.146 0.000 0.982 214 V HN 0.488 nan 8.190 nan 0.000 0.452 215 L N 6.822 127.941 121.223 -0.173 0.000 2.477 215 L HA 0.319 4.660 4.340 0.001 0.000 0.272 215 L C -0.030 176.535 176.870 -0.507 0.000 1.157 215 L CA 1.087 55.495 54.840 -0.721 0.000 0.889 215 L CB 0.024 41.481 42.059 -1.004 0.000 1.158 215 L HN 0.565 nan 8.230 nan 0.000 0.473 216 M N 5.455 124.629 119.600 -0.709 0.000 2.691 216 M HA 0.690 5.170 4.480 0.001 0.000 0.293 216 M C -0.600 175.213 176.300 -0.811 0.000 1.259 216 M CA -0.739 54.122 55.300 -0.733 0.000 0.827 216 M CB 1.816 33.881 32.600 -0.893 0.000 1.753 216 M HN 0.362 nan 8.290 nan 0.000 0.465 217 V N -1.073 118.531 119.914 -0.516 0.000 3.159 217 V HA 0.682 4.803 4.120 0.001 0.000 0.308 217 V C -0.769 175.343 176.094 0.030 0.000 1.190 217 V CA -1.185 61.010 62.300 -0.175 0.000 1.037 217 V CB 2.420 34.194 31.823 -0.083 0.000 1.060 217 V HN 0.836 nan 8.190 nan 0.000 0.437 218 R N 1.393 122.034 120.500 0.235 0.000 2.297 218 R HA 0.482 4.823 4.340 0.001 0.000 0.308 218 R C -0.254 176.050 176.300 0.008 0.000 1.029 218 R CA -0.666 55.520 56.100 0.143 0.000 0.929 218 R CB 1.225 31.613 30.300 0.147 0.000 1.046 218 R HN 0.682 nan 8.270 nan 0.000 0.461 219 R N 2.350 122.804 120.500 -0.076 0.000 2.480 219 R HA -0.074 4.267 4.340 0.001 0.000 0.303 219 R C 0.831 177.055 176.300 -0.128 0.000 0.985 219 R CA 0.117 56.122 56.100 -0.158 0.000 1.051 219 R CB 0.565 30.675 30.300 -0.316 0.000 0.935 219 R HN 0.457 nan 8.270 nan 0.000 0.410 220 Q N 0.744 120.481 119.800 -0.105 0.000 2.408 220 Q HA 0.159 4.500 4.340 0.001 0.000 0.205 220 Q C 0.118 176.052 176.000 -0.111 0.000 0.919 220 Q CA 0.460 56.212 55.803 -0.084 0.000 0.932 220 Q CB 0.920 29.628 28.738 -0.049 0.000 1.058 220 Q HN 0.635 nan 8.270 nan 0.000 0.517 221 A N 0.470 123.199 122.820 -0.152 0.000 2.413 221 A HA 0.567 4.887 4.320 0.001 0.000 0.307 221 A C -0.592 176.806 177.584 -0.311 0.000 1.087 221 A CA -0.677 51.253 52.037 -0.179 0.000 0.750 221 A CB 1.498 20.439 19.000 -0.097 0.000 1.296 221 A HN -0.037 nan 8.150 nan 0.000 0.423 222 K N 1.494 121.612 120.400 -0.470 0.000 2.258 222 K HA 0.368 4.689 4.320 0.001 0.000 0.264 222 K C -2.125 174.047 176.600 -0.712 0.000 1.007 222 K CA -1.202 54.610 56.287 -0.791 0.000 0.941 222 K CB 0.405 32.061 32.500 -1.407 0.000 0.966 222 K HN 0.544 nan 8.250 nan 0.000 0.480 223 P HA 0.042 nan 4.420 nan 0.000 0.312 223 P C -0.044 177.020 177.300 -0.393 0.000 1.308 223 P CA -0.303 62.563 63.100 -0.391 0.000 0.743 223 P CB 0.018 31.676 31.700 -0.070 0.000 1.364 224 G N -0.759 107.904 108.800 -0.229 0.000 2.441 224 G HA2 -0.249 3.712 3.960 0.001 0.000 0.298 224 G HA3 -0.249 3.712 3.960 0.001 0.000 0.298 224 G C 0.025 174.730 174.900 -0.326 0.000 0.949 224 G CA 0.279 45.241 45.100 -0.231 0.000 1.072 224 G HN 0.600 nan 8.290 nan 0.000 0.512 225 L N -0.426 120.631 121.223 -0.278 0.000 2.490 225 L HA 0.488 4.829 4.340 0.001 0.000 0.274 225 L C 1.637 178.412 176.870 -0.157 0.000 1.201 225 L CA 1.884 56.583 54.840 -0.236 0.000 0.869 225 L CB 0.562 42.488 42.059 -0.223 0.000 1.123 225 L HN 1.323 nan 8.230 nan 0.000 0.484 226 G N 3.456 112.179 108.800 -0.129 0.000 2.234 226 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 226 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 226 G C 0.365 175.238 174.900 -0.044 0.000 0.987 226 G CA 0.370 45.427 45.100 -0.072 0.000 0.625 226 G HN 0.615 nan 8.290 nan 0.000 0.532 227 L N 0.577 121.756 121.223 -0.074 0.000 2.476 227 L HA 0.391 4.732 4.340 0.001 0.000 0.264 227 L C 1.357 178.232 176.870 0.008 0.000 1.224 227 L CA -0.568 54.253 54.840 -0.031 0.000 0.821 227 L CB 0.412 42.453 42.059 -0.031 0.000 1.101 227 L HN 0.104 nan 8.230 nan 0.000 0.488 228 I N 1.341 121.943 120.570 0.053 0.000 2.471 228 I HA 0.310 4.481 4.170 0.001 0.000 0.286 228 I C 0.334 176.463 176.117 0.021 0.000 1.079 228 I CA 0.398 61.742 61.300 0.074 0.000 1.398 228 I CB 0.903 38.961 38.000 0.097 0.000 1.403 228 I HN 0.642 nan 8.210 nan 0.000 0.530 229 A N 6.609 129.429 122.820 -0.001 0.000 2.569 229 A HA 0.758 5.079 4.320 0.001 0.000 0.290 229 A C -0.854 176.797 177.584 0.112 0.000 1.136 229 A CA -0.730 51.381 52.037 0.123 0.000 0.710 229 A CB 1.021 20.056 19.000 0.058 0.000 1.303 229 A HN 0.555 nan 8.150 nan 0.000 0.413 230 L N 1.261 122.670 121.223 0.311 0.000 2.439 230 L HA 0.311 4.652 4.340 0.001 0.000 0.269 230 L C -2.035 174.840 176.870 0.008 0.000 1.179 230 L CA -1.569 53.273 54.840 0.002 0.000 0.828 230 L CB 0.526 42.439 42.059 -0.244 0.000 1.106 230 L HN 0.404 nan 8.230 nan 0.000 0.467 231 P HA 0.188 nan 4.420 nan 0.000 0.266 231 P C -0.326 176.967 177.300 -0.012 0.000 1.215 231 P CA 0.054 63.128 63.100 -0.043 0.000 0.763 231 P CB 0.780 32.435 31.700 -0.075 0.000 0.806 232 G N 1.320 110.127 108.800 0.012 0.000 2.646 232 G HA2 0.691 4.652 3.960 0.001 0.000 0.291 232 G HA3 0.691 4.652 3.960 0.001 0.000 0.291 232 G C -1.212 173.692 174.900 0.007 0.000 1.445 232 G CA -0.396 44.715 45.100 0.019 0.000 0.814 232 G HN 0.668 nan 8.290 nan 0.000 0.495 233 G N -1.307 107.483 108.800 -0.016 0.000 2.488 233 G HA2 0.574 4.535 3.960 0.001 0.000 0.301 233 G HA3 0.574 4.535 3.960 0.001 0.000 0.301 233 G C -1.561 173.301 174.900 -0.063 0.000 1.339 233 G CA -0.862 44.227 45.100 -0.019 0.000 0.803 233 G HN 0.543 nan 8.290 nan 0.000 0.482 234 F N 0.156 120.159 119.950 0.088 0.000 2.443 234 F HA 0.439 4.967 4.527 0.001 0.000 0.353 234 F C 1.014 176.870 175.800 0.092 0.000 1.101 234 F CA -0.281 57.787 58.000 0.112 0.000 1.226 234 F CB 1.286 40.361 39.000 0.125 0.000 1.140 234 F HN 0.267 nan 8.300 nan 0.000 0.557 235 I N 4.551 125.273 120.570 0.253 0.000 2.618 235 I HA 0.013 4.184 4.170 0.001 0.000 0.284 235 I C 0.157 176.374 176.117 0.167 0.000 1.146 235 I CA 0.072 61.465 61.300 0.155 0.000 1.425 235 I CB 0.005 38.063 38.000 0.096 0.000 1.383 235 I HN 0.499 nan 8.210 nan 0.000 0.562 236 K N 5.986 126.452 120.400 0.111 0.000 2.107 236 K HA 0.169 4.490 4.320 0.001 0.000 0.251 236 K C 0.875 177.519 176.600 0.073 0.000 1.012 236 K CA -0.633 55.709 56.287 0.093 0.000 0.920 236 K CB 0.557 33.096 32.500 0.065 0.000 1.033 236 K HN 0.556 nan 8.250 nan 0.000 0.478 237 Q N 0.917 120.756 119.800 0.065 0.000 2.224 237 Q HA -0.129 4.212 4.340 0.001 0.000 0.203 237 Q C 0.302 176.323 176.000 0.035 0.000 0.970 237 Q CA 1.604 57.439 55.803 0.054 0.000 0.865 237 Q CB -0.054 28.714 28.738 0.051 0.000 0.922 237 Q HN 0.541 nan 8.270 nan 0.000 0.445 238 N N 0.475 119.191 118.700 0.027 0.000 2.238 238 N HA 0.031 4.772 4.740 0.001 0.000 0.235 238 N C -0.881 174.634 175.510 0.007 0.000 1.209 238 N CA -0.090 52.970 53.050 0.015 0.000 0.879 238 N CB 0.793 39.288 38.487 0.013 0.000 1.136 238 N HN 0.243 nan 8.380 nan 0.000 0.517 239 E N 0.087 120.291 120.200 0.007 0.000 2.202 239 E HA 0.319 4.669 4.350 0.001 0.000 0.272 239 E C -0.192 176.396 176.600 -0.019 0.000 0.951 239 E CA -0.914 55.481 56.400 -0.007 0.000 0.813 239 E CB 0.978 30.675 29.700 -0.006 0.000 1.151 239 E HN 0.021 nan 8.360 nan 0.000 0.398 240 T N 0.062 114.596 114.554 -0.033 0.000 2.802 240 T HA 0.058 4.409 4.350 0.001 0.000 0.305 240 T C 1.369 176.020 174.700 -0.082 0.000 1.053 240 T CA -0.487 61.583 62.100 -0.050 0.000 1.058 240 T CB 0.468 69.306 68.868 -0.050 0.000 0.988 240 T HN 0.560 nan 8.240 nan 0.000 0.539 241 L N 1.436 122.597 121.223 -0.103 0.000 2.012 241 L HA -0.123 4.218 4.340 0.001 0.000 0.210 241 L C 3.016 179.724 176.870 -0.269 0.000 1.073 241 L CA 1.190 55.941 54.840 -0.147 0.000 0.748 241 L CB -0.805 41.180 42.059 -0.123 0.000 0.891 241 L HN 0.616 nan 8.230 nan 0.000 0.431 242 V N -0.279 119.446 119.914 -0.315 0.000 2.255 242 V HA -0.324 3.797 4.120 0.001 0.000 0.247 242 V C 2.393 178.326 176.094 -0.269 0.000 1.051 242 V CA 2.059 64.094 62.300 -0.441 0.000 1.018 242 V CB -0.557 31.093 31.823 -0.289 0.000 0.641 242 V HN 0.455 nan 8.190 nan 0.000 0.445 243 E N 0.168 120.274 120.200 -0.156 0.000 2.097 243 E HA -0.198 4.153 4.350 0.001 0.000 0.196 243 E C 2.289 178.835 176.600 -0.089 0.000 1.000 243 E CA 1.412 57.753 56.400 -0.099 0.000 0.804 243 E CB -0.551 29.112 29.700 -0.062 0.000 0.740 243 E HN 0.663 nan 8.360 nan 0.000 0.454 244 G N 1.302 110.048 108.800 -0.091 0.000 2.414 244 G HA2 -0.288 3.673 3.960 0.001 0.000 0.215 244 G HA3 -0.288 3.673 3.960 0.001 0.000 0.215 244 G C 1.463 176.329 174.900 -0.057 0.000 1.188 244 G CA 0.792 45.862 45.100 -0.051 0.000 0.783 244 G HN 0.104 nan 8.290 nan 0.000 0.537 245 M N 0.391 119.924 119.600 -0.111 0.000 2.113 245 M HA -0.104 4.377 4.480 0.001 0.000 0.255 245 M C 2.599 178.848 176.300 -0.085 0.000 1.073 245 M CA 1.598 56.834 55.300 -0.106 0.000 1.091 245 M CB -0.656 31.787 32.600 -0.261 0.000 1.309 245 M HN 0.261 nan 8.290 nan 0.000 0.407 246 L N -0.202 120.954 121.223 -0.112 0.000 2.017 246 L HA -0.246 4.095 4.340 0.001 0.000 0.208 246 L C 2.618 179.463 176.870 -0.042 0.000 1.073 246 L CA 1.932 56.729 54.840 -0.072 0.000 0.745 246 L CB -0.853 41.160 42.059 -0.077 0.000 0.894 246 L HN 0.390 nan 8.230 nan 0.000 0.432 247 R N 0.265 120.743 120.500 -0.036 0.000 2.091 247 R HA -0.220 4.121 4.340 0.001 0.000 0.238 247 R C 2.003 178.298 176.300 -0.008 0.000 1.136 247 R CA 1.626 57.716 56.100 -0.016 0.000 0.959 247 R CB -0.583 29.712 30.300 -0.007 0.000 0.856 247 R HN 0.189 nan 8.270 nan 0.000 0.437 248 E N 0.923 121.119 120.200 -0.006 0.000 2.077 248 E HA -0.159 4.192 4.350 0.001 0.000 0.193 248 E C 1.798 178.391 176.600 -0.010 0.000 0.989 248 E CA 1.024 57.425 56.400 0.003 0.000 0.800 248 E CB -0.185 29.523 29.700 0.012 0.000 0.746 248 E HN 0.314 nan 8.360 nan 0.000 0.452 249 L N 0.783 121.994 121.223 -0.021 0.000 1.989 249 L HA -0.210 4.131 4.340 0.001 0.000 0.211 249 L C 1.815 178.666 176.870 -0.032 0.000 1.071 249 L CA 1.965 56.786 54.840 -0.032 0.000 0.749 249 L CB -0.470 41.570 42.059 -0.032 0.000 0.890 249 L HN -0.023 nan 8.230 nan 0.000 0.431 250 K N 0.018 120.405 120.400 -0.022 0.000 2.057 250 K HA -0.186 4.135 4.320 0.001 0.000 0.207 250 K C 2.079 178.672 176.600 -0.012 0.000 1.049 250 K CA 1.749 58.027 56.287 -0.015 0.000 0.931 250 K CB -0.411 32.083 32.500 -0.009 0.000 0.714 250 K HN 0.539 nan 8.250 nan 0.000 0.440 251 E N 0.917 121.112 120.200 -0.008 0.000 2.023 251 E HA -0.176 4.175 4.350 0.001 0.000 0.196 251 E C 1.828 178.424 176.600 -0.007 0.000 1.003 251 E CA 1.349 57.748 56.400 -0.002 0.000 0.809 251 E CB 0.045 29.750 29.700 0.007 0.000 0.755 251 E HN 0.370 nan 8.360 nan 0.000 0.449 252 E N -0.830 119.361 120.200 -0.015 0.000 2.427 252 E HA -0.080 4.271 4.350 0.001 0.000 0.196 252 E C 1.633 178.212 176.600 -0.035 0.000 1.028 252 E CA 1.397 57.784 56.400 -0.022 0.000 0.864 252 E CB 0.322 30.005 29.700 -0.029 0.000 0.813 252 E HN 0.348 nan 8.360 nan 0.000 0.514 253 T N -3.304 111.224 114.554 -0.044 0.000 3.028 253 T HA 0.164 4.515 4.350 0.001 0.000 0.262 253 T C 0.930 175.608 174.700 -0.037 0.000 0.916 253 T CA -0.237 61.825 62.100 -0.063 0.000 0.873 253 T CB 0.294 69.085 68.868 -0.129 0.000 1.232 253 T HN -0.010 nan 8.240 nan 0.000 0.529 254 R N 0.107 120.595 120.500 -0.021 0.000 3.758 254 R HA -0.127 4.214 4.340 0.001 0.000 0.299 254 R C -0.307 175.996 176.300 0.005 0.000 1.182 254 R CA 0.472 56.569 56.100 -0.004 0.000 0.809 254 R CB -2.414 27.888 30.300 0.004 0.000 1.249 254 R HN 0.543 nan 8.270 nan 0.000 0.497 255 L N 1.284 122.504 121.223 -0.005 0.000 2.706 255 L HA -0.070 4.271 4.340 0.001 0.000 0.282 255 L C 0.295 177.193 176.870 0.046 0.000 1.219 255 L CA 1.170 56.024 54.840 0.023 0.000 0.935 255 L CB 0.338 42.405 42.059 0.013 0.000 1.204 255 L HN -0.003 nan 8.230 nan 0.000 0.491 256 K N 3.837 124.278 120.400 0.069 0.000 2.449 256 K HA 0.345 4.666 4.320 0.001 0.000 0.237 256 K C -1.247 175.391 176.600 0.064 0.000 1.265 256 K CA 0.153 56.476 56.287 0.060 0.000 1.193 256 K CB -0.304 32.233 32.500 0.062 0.000 1.515 256 K HN 0.444 nan 8.250 nan 0.000 0.259 257 V N 2.982 122.927 119.914 0.053 0.000 2.668 257 V HA 0.314 4.435 4.120 0.001 0.000 0.304 257 V C -2.336 173.773 176.094 0.026 0.000 1.071 257 V CA -2.333 59.994 62.300 0.044 0.000 0.894 257 V CB 1.975 33.834 31.823 0.060 0.000 1.008 257 V HN 0.353 nan 8.190 nan 0.000 0.425 258 P HA 0.154 nan 4.420 nan 0.000 0.265 258 P C 1.107 178.409 177.300 0.003 0.000 1.187 258 P CA 0.170 63.275 63.100 0.008 0.000 0.766 258 P CB 0.706 32.409 31.700 0.005 0.000 0.820 259 L N 4.831 126.053 121.223 -0.002 0.000 2.013 259 L HA -0.186 4.155 4.340 0.001 0.000 0.212 259 L C -0.559 176.303 176.870 -0.012 0.000 1.073 259 L CA 2.240 57.074 54.840 -0.009 0.000 0.753 259 L CB -1.841 40.210 42.059 -0.013 0.000 0.890 259 L HN 0.452 nan 8.230 nan 0.000 0.432 260 P HA -0.148 nan 4.420 nan 0.000 0.216 260 P C 1.873 179.166 177.300 -0.012 0.000 1.150 260 P CA 1.156 64.249 63.100 -0.012 0.000 0.837 260 P CB 0.060 31.755 31.700 -0.009 0.000 0.786 261 V N -0.910 118.999 119.914 -0.008 0.000 2.427 261 V HA -0.189 3.932 4.120 0.001 0.000 0.248 261 V C 2.328 178.416 176.094 -0.011 0.000 1.051 261 V CA 1.401 63.696 62.300 -0.008 0.000 1.048 261 V CB -1.101 30.721 31.823 -0.002 0.000 0.666 261 V HN 0.036 nan 8.190 nan 0.000 0.456 262 L N -0.163 121.055 121.223 -0.007 0.000 2.017 262 L HA -0.135 4.206 4.340 0.001 0.000 0.208 262 L C 2.545 179.402 176.870 -0.022 0.000 1.073 262 L CA 1.834 56.669 54.840 -0.010 0.000 0.745 262 L CB -1.199 40.855 42.059 -0.007 0.000 0.894 262 L HN 0.242 nan 8.230 nan 0.000 0.432 263 R N -0.956 119.529 120.500 -0.026 0.000 2.094 263 R HA -0.178 4.163 4.340 0.001 0.000 0.239 263 R C 2.145 178.432 176.300 -0.022 0.000 1.137 263 R CA 1.506 57.588 56.100 -0.030 0.000 0.943 263 R CB -0.896 29.387 30.300 -0.028 0.000 0.850 263 R HN 0.508 nan 8.270 nan 0.000 0.433 264 G N -1.020 107.767 108.800 -0.021 0.000 2.471 264 G HA2 -0.177 3.784 3.960 0.001 0.000 0.219 264 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 264 G C 1.083 175.963 174.900 -0.033 0.000 1.125 264 G CA 0.672 45.758 45.100 -0.022 0.000 0.775 264 G HN 0.255 nan 8.290 nan 0.000 0.548 265 S N 0.028 115.704 115.700 -0.040 0.000 2.575 265 S HA 0.270 4.741 4.470 0.001 0.000 0.215 265 S C 0.730 175.272 174.600 -0.097 0.000 0.966 265 S CA -0.469 57.691 58.200 -0.067 0.000 0.911 265 S CB 0.101 63.265 63.200 -0.059 0.000 0.780 265 S HN 0.283 nan 8.310 nan 0.000 0.514 266 I N 2.682 123.217 120.570 -0.057 0.000 2.505 266 I HA 0.014 4.185 4.170 0.001 0.000 0.287 266 I C 1.193 177.268 176.117 -0.071 0.000 1.104 266 I CA -0.133 61.143 61.300 -0.040 0.000 1.387 266 I CB 1.029 39.061 38.000 0.054 0.000 1.404 266 I HN 0.062 nan 8.210 nan 0.000 0.528 267 V N 0.917 120.735 119.914 -0.161 0.000 3.661 267 V HA 0.417 4.538 4.120 0.001 0.000 0.271 267 V C 0.100 176.180 176.094 -0.023 0.000 1.315 267 V CA 0.364 62.585 62.300 -0.132 0.000 1.072 267 V CB 0.240 31.910 31.823 -0.255 0.000 0.830 267 V HN 0.773 nan 8.190 nan 0.000 0.443 268 D N -0.445 119.960 120.400 0.008 0.000 2.742 268 D HA 0.565 5.206 4.640 0.001 0.000 0.262 268 D C -1.243 175.083 176.300 0.042 0.000 1.240 268 D CA 0.602 54.668 54.000 0.109 0.000 0.752 268 D CB 2.108 43.077 40.800 0.282 0.000 1.290 268 D HN 0.489 nan 8.370 nan 0.000 0.420 269 S N 0.514 116.269 115.700 0.091 0.000 2.556 269 S HA 0.741 5.212 4.470 0.001 0.000 0.271 269 S C -1.589 173.121 174.600 0.184 0.000 1.135 269 S CA -0.639 57.511 58.200 -0.084 0.000 0.858 269 S CB 2.073 64.912 63.200 -0.603 0.000 1.114 269 S HN 0.578 nan 8.310 nan 0.000 0.468 270 H N -0.082 119.022 119.070 0.058 0.000 2.996 270 H HA 0.642 5.199 4.556 0.001 0.000 0.368 270 H C -1.553 173.494 175.328 -0.468 0.000 1.185 270 H CA -0.496 55.386 56.048 -0.277 0.000 1.160 270 H CB 1.853 31.254 29.762 -0.602 0.000 1.820 270 H HN 0.682 nan 8.280 nan 0.000 0.547 271 V N 4.997 124.275 119.914 -1.060 0.000 2.465 271 V HA 0.266 4.387 4.120 0.001 0.000 0.279 271 V C -0.559 174.926 176.094 -1.015 0.000 1.045 271 V CA -0.219 61.581 62.300 -0.834 0.000 0.938 271 V CB 0.385 31.789 31.823 -0.697 0.000 0.986 271 V HN 0.541 nan 8.190 nan 0.000 0.467 272 F N 4.000 123.708 119.950 -0.404 0.000 2.402 272 F HA 0.460 4.988 4.527 0.002 0.000 0.355 272 F C 0.527 176.252 175.800 -0.126 0.000 1.123 272 F CA -0.750 57.052 58.000 -0.330 0.000 1.021 272 F CB 1.689 40.498 39.000 -0.318 0.000 1.160 272 F HN 0.661 nan 8.300 nan 0.000 0.451 273 D N 1.436 121.900 120.400 0.106 0.000 2.620 273 D HA 0.190 4.831 4.640 0.001 0.000 0.260 273 D C 0.130 176.493 176.300 0.105 0.000 1.367 273 D CA -0.233 53.801 54.000 0.057 0.000 0.805 273 D CB -0.047 40.713 40.800 -0.068 0.000 1.096 273 D HN 0.367 nan 8.370 nan 0.000 0.488 274 A N 1.909 124.859 122.820 0.217 0.000 2.548 274 A HA 0.326 4.647 4.320 0.001 0.000 0.247 274 A C -1.302 176.271 177.584 -0.018 0.000 1.067 274 A CA -0.601 51.444 52.037 0.013 0.000 0.757 274 A CB 0.449 19.329 19.000 -0.200 0.000 0.996 274 A HN 0.003 nan 8.150 nan 0.000 0.504 275 P HA -0.111 nan 4.420 nan 0.000 0.217 275 P C 1.200 178.479 177.300 -0.035 0.000 1.148 275 P CA 1.867 64.942 63.100 -0.041 0.000 0.828 275 P CB 0.245 31.908 31.700 -0.061 0.000 0.783 276 G N -0.397 108.367 108.800 -0.060 0.000 3.523 276 G HA2 -0.011 3.950 3.960 0.001 0.000 0.270 276 G HA3 -0.011 3.950 3.960 0.001 0.000 0.270 276 G C 1.190 176.049 174.900 -0.069 0.000 1.134 276 G CA -0.301 44.766 45.100 -0.054 0.000 0.825 276 G HN 0.283 nan 8.290 nan 0.000 0.534 277 R N -0.716 119.749 120.500 -0.058 0.000 2.115 277 R HA 0.102 4.443 4.340 0.001 0.000 0.230 277 R C 0.892 177.128 176.300 -0.107 0.000 1.111 277 R CA 0.799 56.853 56.100 -0.076 0.000 0.976 277 R CB -0.143 30.156 30.300 -0.001 0.000 0.870 277 R HN 0.163 nan 8.270 nan 0.000 0.445 278 S N -0.401 115.267 115.700 -0.053 0.000 2.482 278 S HA 0.398 4.868 4.470 0.001 0.000 0.303 278 S C 0.429 175.024 174.600 -0.007 0.000 1.091 278 S CA -0.876 57.294 58.200 -0.050 0.000 1.057 278 S CB 1.623 64.826 63.200 0.006 0.000 1.031 278 S HN 0.269 nan 8.310 nan 0.000 0.485 279 L N 4.333 125.551 121.223 -0.008 0.000 2.558 279 L HA 0.188 4.529 4.340 0.001 0.000 0.225 279 L C 2.479 179.371 176.870 0.037 0.000 1.128 279 L CA 0.270 55.119 54.840 0.016 0.000 0.868 279 L CB -0.199 41.867 42.059 0.012 0.000 1.006 279 L HN 0.699 nan 8.230 nan 0.000 0.454 280 R N 0.535 121.051 120.500 0.026 0.000 2.276 280 R HA 0.174 4.515 4.340 0.001 0.000 0.203 280 R C 0.589 177.007 176.300 0.197 0.000 1.017 280 R CA 0.832 56.929 56.100 -0.005 0.000 1.010 280 R CB 0.091 30.221 30.300 -0.284 0.000 0.900 280 R HN 0.170 nan 8.270 nan 0.000 0.469 281 G N 0.773 109.692 108.800 0.200 0.000 2.354 281 G HA2 -0.135 3.826 3.960 0.001 0.000 0.582 281 G HA3 -0.135 3.826 3.960 0.001 0.000 0.582 281 G C -1.633 173.410 174.900 0.237 0.000 1.316 281 G CA -0.686 44.568 45.100 0.256 0.000 0.995 281 G HN 0.243 nan 8.290 nan 0.000 0.573 282 R N 0.588 121.163 120.500 0.125 0.000 2.543 282 R HA 0.458 4.798 4.340 0.001 0.000 0.348 282 R C 0.085 176.483 176.300 0.162 0.000 0.981 282 R CA 1.020 57.161 56.100 0.067 0.000 1.019 282 R CB -0.763 29.513 30.300 -0.041 0.000 0.944 282 R HN 0.585 nan 8.270 nan 0.000 0.425 283 T N 5.988 120.650 114.554 0.179 0.000 2.786 283 T HA 0.452 4.803 4.350 0.001 0.000 0.283 283 T C 0.115 174.877 174.700 0.103 0.000 0.992 283 T CA -0.510 61.709 62.100 0.198 0.000 0.954 283 T CB 0.856 69.828 68.868 0.174 0.000 0.934 283 T HN 0.400 nan 8.240 nan 0.000 0.440 284 I N 2.468 123.093 120.570 0.091 0.000 2.354 284 I HA 0.406 4.577 4.170 0.001 0.000 0.292 284 I C 0.521 176.666 176.117 0.048 0.000 0.989 284 I CA -0.489 60.831 61.300 0.032 0.000 1.188 284 I CB 1.800 39.789 38.000 -0.019 0.000 1.342 284 I HN 0.477 nan 8.210 nan 0.000 0.457 285 T N 4.958 119.528 114.554 0.026 0.000 2.888 285 T HA 0.411 4.762 4.350 0.001 0.000 0.284 285 T C -0.629 174.067 174.700 -0.006 0.000 1.017 285 T CA -0.486 61.666 62.100 0.087 0.000 1.022 285 T CB 0.562 69.491 68.868 0.101 0.000 1.013 285 T HN 0.437 nan 8.240 nan 0.000 0.465 286 H N 2.382 121.525 119.070 0.122 0.000 2.581 286 H HA 0.556 5.113 4.556 0.001 0.000 0.308 286 H C -0.109 175.320 175.328 0.168 0.000 1.040 286 H CA -0.679 55.432 56.048 0.105 0.000 1.231 286 H CB 1.141 31.022 29.762 0.199 0.000 1.396 286 H HN 0.688 nan 8.280 nan 0.000 0.467 287 A N 4.452 127.401 122.820 0.215 0.000 2.290 287 A HA 0.469 4.789 4.320 0.001 0.000 0.310 287 A C -1.132 176.469 177.584 0.029 0.000 1.202 287 A CA -0.461 51.748 52.037 0.286 0.000 0.837 287 A CB 0.260 19.582 19.000 0.538 0.000 1.139 287 A HN 0.631 nan 8.150 nan 0.000 0.509 288 Y N 1.263 121.645 120.300 0.137 0.000 2.341 288 Y HA 0.463 5.013 4.550 0.001 0.000 0.338 288 Y C -0.471 175.390 175.900 -0.065 0.000 0.965 288 Y CA -0.520 57.601 58.100 0.035 0.000 1.108 288 Y CB 1.828 40.310 38.460 0.035 0.000 1.180 288 Y HN 0.648 nan 8.280 nan 0.000 0.458 289 F N 5.592 125.301 119.950 -0.402 0.000 2.361 289 F HA 0.579 5.106 4.527 0.001 0.000 0.364 289 F C -0.971 174.711 175.800 -0.196 0.000 1.120 289 F CA -1.899 55.780 58.000 -0.535 0.000 1.102 289 F CB -0.001 38.310 39.000 -1.149 0.000 1.183 289 F HN 0.336 nan 8.300 nan 0.000 0.476 290 I N 5.142 125.660 120.570 -0.087 0.000 2.412 290 I HA 0.326 4.497 4.170 0.001 0.000 0.296 290 I C -0.673 175.279 176.117 -0.275 0.000 0.987 290 I CA -0.540 60.656 61.300 -0.173 0.000 1.180 290 I CB 1.855 39.847 38.000 -0.014 0.000 1.340 290 I HN 0.522 nan 8.210 nan 0.000 0.455 291 Q N 6.521 126.123 119.800 -0.330 0.000 2.347 291 Q HA 0.531 4.872 4.340 0.001 0.000 0.265 291 Q C -1.720 174.199 176.000 -0.135 0.000 1.024 291 Q CA -0.459 55.168 55.803 -0.293 0.000 0.731 291 Q CB 1.250 29.706 28.738 -0.471 0.000 1.245 291 Q HN 0.589 nan 8.270 nan 0.000 0.472 292 L N 5.428 126.617 121.223 -0.057 0.000 2.334 292 L HA 0.589 4.930 4.340 0.001 0.000 0.277 292 L C -1.783 175.055 176.870 -0.054 0.000 1.075 292 L CA -2.050 52.767 54.840 -0.038 0.000 0.804 292 L CB 0.755 42.812 42.059 -0.004 0.000 1.174 292 L HN 0.563 nan 8.230 nan 0.000 0.438 293 P HA 0.031 nan 4.420 nan 0.000 0.270 293 P C -0.004 177.262 177.300 -0.055 0.000 1.223 293 P CA -0.275 62.798 63.100 -0.046 0.000 0.785 293 P CB 0.428 32.106 31.700 -0.037 0.000 0.923 294 G N -0.179 108.592 108.800 -0.048 0.000 2.690 294 G HA2 0.423 4.384 3.960 0.001 0.000 0.239 294 G HA3 0.423 4.384 3.960 0.001 0.000 0.239 294 G C 0.375 175.240 174.900 -0.059 0.000 1.233 294 G CA 0.414 45.482 45.100 -0.054 0.000 0.847 294 G HN 0.886 nan 8.290 nan 0.000 0.588 295 G N -0.501 108.257 108.800 -0.069 0.000 2.265 295 G HA2 0.117 4.078 3.960 0.001 0.000 0.246 295 G HA3 0.117 4.078 3.960 0.001 0.000 0.246 295 G C -0.337 174.509 174.900 -0.090 0.000 1.299 295 G CA 0.039 45.100 45.100 -0.064 0.000 1.117 295 G HN 0.904 nan 8.290 nan 0.000 0.485 296 E N 0.227 120.382 120.200 -0.075 0.000 2.529 296 E HA 0.302 4.653 4.350 0.001 0.000 0.259 296 E C 0.768 177.285 176.600 -0.140 0.000 0.966 296 E CA -0.025 56.325 56.400 -0.084 0.000 0.937 296 E CB 0.208 29.880 29.700 -0.047 0.000 0.923 296 E HN 0.462 nan 8.360 nan 0.000 0.468 297 L N 7.046 128.149 121.223 -0.200 0.000 2.462 297 L HA 0.194 4.535 4.340 0.001 0.000 0.272 297 L C -1.786 175.022 176.870 -0.104 0.000 1.166 297 L CA -1.768 52.869 54.840 -0.338 0.000 0.880 297 L CB 0.260 42.019 42.059 -0.500 0.000 1.142 297 L HN 0.575 nan 8.230 nan 0.000 0.473 298 P HA 0.151 nan 4.420 nan 0.000 0.274 298 P C -0.615 176.844 177.300 0.265 0.000 1.231 298 P CA -0.464 62.730 63.100 0.156 0.000 0.790 298 P CB 0.715 32.548 31.700 0.222 0.000 0.951 299 A N 1.966 124.886 122.820 0.167 0.000 2.425 299 A HA 0.473 4.794 4.320 0.001 0.000 0.242 299 A C 0.380 178.054 177.584 0.150 0.000 1.077 299 A CA -0.018 52.109 52.037 0.150 0.000 0.781 299 A CB -0.307 18.747 19.000 0.090 0.000 1.020 299 A HN 0.470 nan 8.150 nan 0.000 0.494 309 A N 2.928 125.910 122.820 0.271 0.000 2.393 309 A HA 0.910 5.231 4.320 0.001 0.000 0.306 309 A C -1.891 175.895 177.584 0.337 0.000 1.050 309 A CA -0.670 51.492 52.037 0.209 0.000 0.724 309 A CB 0.720 19.703 19.000 -0.027 0.000 1.248 309 A HN 0.732 nan 8.150 nan 0.000 0.424 310 W N 0.233 121.436 121.300 -0.161 0.000 3.248 310 W HA 0.695 5.356 4.660 0.002 0.000 0.311 310 W C -1.828 174.598 176.519 -0.154 0.000 1.258 310 W CA -1.399 55.873 57.345 -0.121 0.000 1.191 310 W CB 0.408 29.867 29.460 -0.002 0.000 1.389 310 W HN 0.642 nan 8.180 nan 0.000 0.561 311 W N 4.060 125.411 121.300 0.085 0.000 2.190 311 W HA 0.541 5.202 4.660 0.001 0.000 0.330 311 W C 0.133 176.764 176.519 0.186 0.000 1.299 311 W CA -0.559 56.811 57.345 0.042 0.000 1.215 311 W CB 0.961 30.432 29.460 0.019 0.000 1.147 311 W HN 0.288 nan 8.180 nan 0.000 0.563 312 M N 3.337 123.213 119.600 0.460 0.000 2.271 312 M HA 0.251 4.732 4.480 0.001 0.000 0.285 312 M C -0.026 176.462 176.300 0.313 0.000 1.059 312 M CA -0.448 55.087 55.300 0.391 0.000 0.940 312 M CB 1.521 34.181 32.600 0.101 0.000 1.636 312 M HN 0.448 nan 8.290 nan 0.000 0.460 313 S N 2.895 118.703 115.700 0.180 0.000 2.614 313 S HA 0.234 4.705 4.470 0.001 0.000 0.265 313 S C 0.723 175.347 174.600 0.040 0.000 1.303 313 S CA -0.633 57.455 58.200 -0.188 0.000 1.000 313 S CB 1.061 64.114 63.200 -0.245 0.000 0.935 313 S HN 0.836 nan 8.310 nan 0.000 0.551 314 L N 1.904 123.158 121.223 0.051 0.000 2.191 314 L HA 0.119 4.460 4.340 0.001 0.000 0.212 314 L C 2.562 179.633 176.870 0.336 0.000 1.103 314 L CA 2.134 57.103 54.840 0.214 0.000 0.769 314 L CB -1.380 40.803 42.059 0.205 0.000 0.908 314 L HN 0.951 nan 8.230 nan 0.000 0.438 315 A N -0.971 121.968 122.820 0.199 0.000 1.872 315 A HA -0.177 4.144 4.320 0.001 0.000 0.214 315 A C 2.000 179.707 177.584 0.205 0.000 1.187 315 A CA 1.624 53.779 52.037 0.197 0.000 0.614 315 A CB -0.683 18.380 19.000 0.106 0.000 0.826 315 A HN 0.453 nan 8.150 nan 0.000 0.442 316 D N 0.347 120.846 120.400 0.166 0.000 2.116 316 D HA -0.172 4.469 4.640 0.001 0.000 0.193 316 D C 1.983 178.360 176.300 0.128 0.000 0.998 316 D CA 1.404 55.501 54.000 0.161 0.000 0.836 316 D CB -0.441 40.480 40.800 0.203 0.000 0.951 316 D HN 0.452 nan 8.370 nan 0.000 0.449 317 L N -0.377 120.919 121.223 0.122 0.000 2.012 317 L HA -0.222 4.119 4.340 0.001 0.000 0.210 317 L C 2.595 179.348 176.870 -0.196 0.000 1.073 317 L CA 1.177 55.997 54.840 -0.032 0.000 0.748 317 L CB -0.619 41.477 42.059 0.061 0.000 0.891 317 L HN 0.061 nan 8.230 nan 0.000 0.431 318 Y N -0.156 120.164 120.300 0.034 0.000 2.165 318 Y HA -0.286 4.265 4.550 0.001 0.000 0.286 318 Y C 2.637 178.519 175.900 -0.029 0.000 1.155 318 Y CA 1.337 59.471 58.100 0.057 0.000 1.164 318 Y CB -0.451 38.126 38.460 0.195 0.000 0.978 318 Y HN 0.157 nan 8.280 nan 0.000 0.513 319 A N -0.319 122.591 122.820 0.151 0.000 1.902 319 A HA -0.206 4.115 4.320 0.001 0.000 0.217 319 A C 1.725 179.313 177.584 0.006 0.000 1.181 319 A CA 1.613 53.699 52.037 0.082 0.000 0.623 319 A CB -0.458 18.595 19.000 0.088 0.000 0.818 319 A HN 0.528 nan 8.150 nan 0.000 0.443 320 Q N -0.361 119.415 119.800 -0.041 0.000 2.211 320 Q HA 0.035 4.376 4.340 0.001 0.000 0.231 320 Q C 1.052 176.931 176.000 -0.202 0.000 0.865 320 Q CA 0.295 56.053 55.803 -0.075 0.000 0.997 320 Q CB 0.224 28.957 28.738 -0.009 0.000 1.101 320 Q HN 0.936 nan 8.270 nan 0.000 0.468 321 E N 0.613 120.617 120.200 -0.326 0.000 2.171 321 E HA -0.296 4.055 4.350 0.001 0.000 0.197 321 E C 1.421 177.837 176.600 -0.306 0.000 0.997 321 E CA 1.411 57.493 56.400 -0.530 0.000 0.810 321 E CB 0.038 29.404 29.700 -0.557 0.000 0.738 321 E HN 0.263 nan 8.360 nan 0.000 0.467 322 E N 1.374 121.460 120.200 -0.190 0.000 2.130 322 E HA -0.215 4.136 4.350 0.001 0.000 0.196 322 E C 1.508 178.053 176.600 -0.091 0.000 0.998 322 E CA 1.699 58.026 56.400 -0.122 0.000 0.806 322 E CB -0.031 29.624 29.700 -0.075 0.000 0.738 322 E HN 0.439 nan 8.360 nan 0.000 0.459 323 Q N -0.454 119.295 119.800 -0.085 0.000 2.222 323 Q HA 0.267 4.608 4.340 0.001 0.000 0.206 323 Q C -0.454 175.522 176.000 -0.040 0.000 0.877 323 Q CA -0.216 55.562 55.803 -0.042 0.000 0.958 323 Q CB 0.561 29.295 28.738 -0.008 0.000 1.075 323 Q HN 0.293 nan 8.270 nan 0.000 0.483 324 I N 1.113 121.630 120.570 -0.087 0.000 2.331 324 I HA 0.111 4.282 4.170 0.001 0.000 0.292 324 I C -0.278 175.822 176.117 -0.029 0.000 0.998 324 I CA -1.057 60.202 61.300 -0.067 0.000 1.267 324 I CB 0.608 38.515 38.000 -0.154 0.000 1.386 324 I HN 0.101 nan 8.210 nan 0.000 0.476 325 Y N 6.484 126.671 120.300 -0.187 0.000 2.578 325 Y HA -0.012 4.539 4.550 0.001 0.000 0.339 325 Y C 1.187 176.914 175.900 -0.288 0.000 1.231 325 Y CA 0.312 58.244 58.100 -0.280 0.000 1.461 325 Y CB 0.304 38.507 38.460 -0.428 0.000 1.323 325 Y HN 0.752 nan 8.280 nan 0.000 0.590 326 E N 0.993 120.662 120.200 -0.885 0.000 3.425 326 E HA -0.378 3.973 4.350 0.001 0.000 0.407 326 E C 0.217 176.616 176.600 -0.335 0.000 1.572 326 E CA 2.393 58.312 56.400 -0.801 0.000 1.556 326 E CB -0.710 28.286 29.700 -1.173 0.000 1.586 326 E HN 0.872 nan 8.360 nan 0.000 0.451 327 D N -0.924 119.368 120.400 -0.181 0.000 2.462 327 D HA 0.074 4.715 4.640 0.001 0.000 0.221 327 D C 0.722 177.070 176.300 0.080 0.000 1.173 327 D CA 0.215 54.210 54.000 -0.009 0.000 0.831 327 D CB -0.577 40.260 40.800 0.061 0.000 1.001 327 D HN 0.472 nan 8.370 nan 0.000 0.499 328 H N -0.695 118.314 119.070 -0.102 0.000 2.489 328 H HA -0.120 4.437 4.556 0.002 0.000 0.295 328 H C 1.014 176.344 175.328 0.003 0.000 1.082 328 H CA 0.758 56.760 56.048 -0.077 0.000 1.295 328 H CB 0.128 29.879 29.762 -0.019 0.000 1.380 328 H HN 0.123 nan 8.280 nan 0.000 0.548 329 F N 2.085 122.015 119.950 -0.033 0.000 2.128 329 F HA -0.151 4.377 4.527 0.002 0.000 0.295 329 F C 2.229 177.978 175.800 -0.084 0.000 1.100 329 F CA 0.972 58.919 58.000 -0.088 0.000 1.260 329 F CB -0.224 38.703 39.000 -0.123 0.000 1.009 329 F HN 0.031 nan 8.300 nan 0.000 0.476 330 Q N 0.359 120.141 119.800 -0.031 0.000 2.234 330 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 330 Q C 2.504 178.371 176.000 -0.221 0.000 0.980 330 Q CA 1.527 57.291 55.803 -0.065 0.000 0.869 330 Q CB -0.642 28.210 28.738 0.191 0.000 0.912 330 Q HN 0.489 nan 8.270 nan 0.000 0.436 331 I N 0.059 120.378 120.570 -0.418 0.000 2.233 331 I HA -0.231 3.940 4.170 0.001 0.000 0.243 331 I C 2.200 178.130 176.117 -0.312 0.000 1.093 331 I CA 0.756 61.591 61.300 -0.776 0.000 1.380 331 I CB -0.247 37.196 38.000 -0.929 0.000 1.067 331 I HN 0.098 nan 8.210 nan 0.000 0.413 332 I N 0.492 120.959 120.570 -0.172 0.000 2.127 332 I HA -0.359 3.812 4.170 0.001 0.000 0.241 332 I C 2.629 178.659 176.117 -0.144 0.000 1.075 332 I CA 1.640 62.896 61.300 -0.074 0.000 1.334 332 I CB -0.488 37.510 38.000 -0.003 0.000 1.040 332 I HN 0.295 nan 8.210 nan 0.000 0.405 333 Q N -0.442 119.206 119.800 -0.254 0.000 2.135 333 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 333 Q C 2.265 178.147 176.000 -0.197 0.000 0.981 333 Q CA 1.641 57.295 55.803 -0.249 0.000 0.856 333 Q CB -0.390 28.149 28.738 -0.331 0.000 0.902 333 Q HN 0.593 nan 8.270 nan 0.000 0.425 334 H N -0.257 118.621 119.070 -0.321 0.000 2.387 334 H HA -0.143 4.414 4.556 0.001 0.000 0.299 334 H C 1.292 176.303 175.328 -0.528 0.000 1.099 334 H CA 1.399 57.190 56.048 -0.430 0.000 1.315 334 H CB 0.030 29.508 29.762 -0.473 0.000 1.380 334 H HN 0.226 nan 8.280 nan 0.000 0.513 335 F N 0.349 120.145 119.950 -0.256 0.000 2.615 335 F HA 0.097 4.625 4.527 0.001 0.000 0.297 335 F C 1.067 176.586 175.800 -0.469 0.000 1.124 335 F CA 0.144 57.824 58.000 -0.534 0.000 1.451 335 F CB 0.245 38.601 39.000 -1.073 0.000 1.103 335 F HN -0.128 nan 8.300 nan 0.000 0.569 336 V N 1.346 121.159 119.914 -0.168 0.000 2.318 336 V HA 0.411 4.532 4.120 0.001 0.000 0.271 336 V C 0.189 176.223 176.094 -0.099 0.000 1.030 336 V CA -0.565 61.685 62.300 -0.084 0.000 0.844 336 V CB 0.118 31.921 31.823 -0.034 0.000 1.015 336 V HN 0.470 nan 8.190 nan 0.000 0.460 337 S N 0.000 115.651 115.700 -0.082 0.000 2.498 337 S HA 0.000 4.471 4.470 0.001 0.000 0.327 337 S CA 0.000 58.137 58.200 -0.104 0.000 1.107 337 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 337 S HN 0.000 nan 8.310 nan 0.000 0.517