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_B 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 GGELPAVKGG DATA SEQUENCE DDAQKAWWMS LADLYAQEEQ IYEDHFQIIQ HFVSKV 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 0.000 176.377 176.600 -0.372 0.000 0.988 4 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 4 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 5 Y N 0.771 121.037 120.300 -0.056 0.000 2.553 5 Y HA 0.284 4.834 4.550 0.000 0.000 0.347 5 Y C 0.847 176.675 175.900 -0.121 0.000 1.019 5 Y CA -0.745 57.319 58.100 -0.060 0.000 1.032 5 Y CB 2.040 40.474 38.460 -0.043 0.000 1.284 5 Y HN -0.089 nan 8.280 nan 0.000 0.466 6 Q N 0.572 120.385 119.800 0.021 0.000 2.331 6 Q HA 0.110 4.450 4.340 0.000 0.000 0.203 6 Q C -1.182 174.459 176.000 -0.599 0.000 0.944 6 Q CA 1.005 56.638 55.803 -0.284 0.000 0.892 6 Q CB 0.406 28.984 28.738 -0.266 0.000 0.983 6 Q HN 0.690 nan 8.270 nan 0.000 0.482 7 Y N -1.743 118.553 120.300 -0.007 0.000 2.401 7 Y HA 0.525 5.075 4.550 0.000 0.000 0.330 7 Y C -0.157 175.634 175.900 -0.182 0.000 1.071 7 Y CA -1.086 56.951 58.100 -0.106 0.000 1.049 7 Y CB 2.144 40.497 38.460 -0.179 0.000 1.239 7 Y HN -0.100 nan 8.280 nan 0.000 0.437 8 G N 3.671 112.461 108.800 -0.018 0.000 2.530 8 G HA2 0.715 4.675 3.960 0.000 0.000 0.316 8 G HA3 0.715 4.675 3.960 0.000 0.000 0.316 8 G C -1.357 173.484 174.900 -0.099 0.000 1.298 8 G CA -0.638 44.394 45.100 -0.114 0.000 0.948 8 G HN 0.544 nan 8.290 nan 0.000 0.486 9 I N 1.734 122.220 120.570 -0.140 0.000 2.378 9 I HA 0.341 4.511 4.170 0.000 0.000 0.291 9 I C -1.127 175.054 176.117 0.107 0.000 0.992 9 I CA -0.867 60.379 61.300 -0.090 0.000 1.154 9 I CB 1.993 39.834 38.000 -0.265 0.000 1.315 9 I HN 0.532 nan 8.210 nan 0.000 0.448 10 Y N 7.098 127.403 120.300 0.009 0.000 2.326 10 Y HA 0.602 5.152 4.550 0.000 0.000 0.329 10 Y C -0.798 175.232 175.900 0.218 0.000 0.973 10 Y CA -0.949 57.232 58.100 0.135 0.000 1.162 10 Y CB 1.347 39.901 38.460 0.157 0.000 1.147 10 Y HN 0.421 nan 8.280 nan 0.000 0.456 11 I N 5.706 126.374 120.570 0.163 0.000 2.412 11 I HA 0.706 4.876 4.170 0.000 0.000 0.296 11 I C 0.289 176.260 176.117 -0.242 0.000 0.987 11 I CA -0.213 61.129 61.300 0.069 0.000 1.180 11 I CB 1.714 39.879 38.000 0.276 0.000 1.340 11 I HN 0.752 nan 8.210 nan 0.000 0.455 12 G N 4.369 112.859 108.800 -0.516 0.000 2.606 12 G HA2 0.372 4.332 3.960 0.000 0.000 0.300 12 G HA3 0.372 4.332 3.960 0.000 0.000 0.300 12 G C -0.194 174.133 174.900 -0.955 0.000 1.360 12 G CA -0.571 43.851 45.100 -1.131 0.000 0.783 12 G HN 0.484 nan 8.290 nan 0.000 0.484 13 R N -1.250 118.749 120.500 -0.834 0.000 2.105 13 R HA 0.257 4.597 4.340 0.000 0.000 0.214 13 R C 0.058 176.172 176.300 -0.310 0.000 1.091 13 R CA 0.281 56.133 56.100 -0.413 0.000 1.007 13 R CB -0.200 29.983 30.300 -0.195 0.000 0.912 13 R HN 0.537 nan 8.270 nan 0.000 0.450 14 F N 1.436 121.264 119.950 -0.204 0.000 2.695 14 F HA -0.221 4.306 4.527 0.000 0.000 0.305 14 F C -0.323 175.461 175.800 -0.028 0.000 1.044 14 F CA 0.148 57.987 58.000 -0.268 0.000 1.049 14 F CB -1.007 37.866 39.000 -0.213 0.000 1.267 14 F HN 0.152 nan 8.300 nan 0.000 0.828 15 Q N 1.148 121.067 119.800 0.198 0.000 2.965 15 Q HA 0.310 4.650 4.340 0.000 0.000 0.288 15 Q C -2.424 173.799 176.000 0.372 0.000 0.974 15 Q CA -1.240 54.761 55.803 0.329 0.000 0.849 15 Q CB 1.995 30.901 28.738 0.279 0.000 1.280 15 Q HN 0.167 nan 8.270 nan 0.000 0.441 16 P HA 0.268 nan 4.420 nan 0.000 0.285 16 P C -0.331 177.062 177.300 0.155 0.000 1.285 16 P CA -0.870 62.227 63.100 -0.004 0.000 0.854 16 P CB 1.007 32.485 31.700 -0.369 0.000 1.180 17 F N 2.667 122.573 119.950 -0.074 0.000 2.569 17 F HA -0.017 4.510 4.527 0.000 0.000 0.395 17 F C 0.899 176.757 175.800 0.096 0.000 1.028 17 F CA 0.746 58.742 58.000 -0.005 0.000 1.158 17 F CB -0.019 38.856 39.000 -0.209 0.000 1.023 17 F HN 0.409 nan 8.300 nan 0.000 0.547 18 H N 3.705 122.764 119.070 -0.019 0.000 2.858 18 H HA 0.405 4.961 4.556 0.000 0.000 0.318 18 H C 0.498 175.437 175.328 -0.648 0.000 1.419 18 H CA -1.078 54.775 56.048 -0.324 0.000 1.373 18 H CB 0.298 29.933 29.762 -0.213 0.000 1.915 18 H HN 0.496 nan 8.280 nan 0.000 0.704 19 L N -0.187 120.749 121.223 -0.478 0.000 2.191 19 L HA -0.018 4.322 4.340 0.000 0.000 0.212 19 L C 2.437 178.911 176.870 -0.659 0.000 1.103 19 L CA 1.430 55.822 54.840 -0.746 0.000 0.769 19 L CB -0.670 40.735 42.059 -1.090 0.000 0.908 19 L HN 0.964 nan 8.230 nan 0.000 0.438 20 G N -0.769 107.794 108.800 -0.395 0.000 2.418 20 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 20 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 20 G C 1.191 176.163 174.900 0.120 0.000 1.158 20 G CA 0.763 45.958 45.100 0.158 0.000 0.771 20 G HN 0.456 nan 8.290 nan 0.000 0.545 21 H N -0.688 118.344 119.070 -0.062 0.000 2.389 21 H HA 0.021 4.577 4.556 0.000 0.000 0.299 21 H C 2.321 177.576 175.328 -0.121 0.000 1.081 21 H CA 0.915 56.940 56.048 -0.039 0.000 1.345 21 H CB -0.007 29.548 29.762 -0.345 0.000 1.393 21 H HN 0.288 nan 8.280 nan 0.000 0.520 22 L N 1.038 122.046 121.223 -0.358 0.000 2.093 22 L HA -0.088 4.252 4.340 0.000 0.000 0.208 22 L C 2.385 179.214 176.870 -0.070 0.000 1.085 22 L CA 1.416 56.169 54.840 -0.145 0.000 0.755 22 L CB -0.444 41.494 42.059 -0.202 0.000 0.904 22 L HN -0.001 nan 8.230 nan 0.000 0.435 23 R N -1.040 119.370 120.500 -0.150 0.000 2.096 23 R HA -0.169 4.172 4.340 0.000 0.000 0.240 23 R C 2.085 178.324 176.300 -0.101 0.000 1.139 23 R CA 2.387 58.365 56.100 -0.203 0.000 0.952 23 R CB -0.690 29.312 30.300 -0.498 0.000 0.854 23 R HN 0.412 nan 8.270 nan 0.000 0.436 24 T N 1.026 115.587 114.554 0.011 0.000 2.857 24 T HA -0.091 4.259 4.350 0.000 0.000 0.266 24 T C 1.519 176.061 174.700 -0.262 0.000 1.048 24 T CA 1.109 63.135 62.100 -0.122 0.000 1.139 24 T CB -0.226 68.480 68.868 -0.270 0.000 0.874 24 T HN 0.160 nan 8.240 nan 0.000 0.455 25 L N 2.079 123.233 121.223 -0.115 0.000 2.083 25 L HA -0.014 4.326 4.340 0.000 0.000 0.209 25 L C 1.882 178.729 176.870 -0.038 0.000 1.083 25 L CA 1.647 56.477 54.840 -0.015 0.000 0.752 25 L CB -0.892 41.296 42.059 0.214 0.000 0.899 25 L HN 0.068 nan 8.230 nan 0.000 0.433 26 N N -0.126 118.554 118.700 -0.033 0.000 2.069 26 N HA -0.209 4.531 4.740 0.000 0.000 0.191 26 N C 1.850 177.323 175.510 -0.061 0.000 1.031 26 N CA 1.707 54.728 53.050 -0.048 0.000 0.852 26 N CB -0.688 37.767 38.487 -0.054 0.000 1.018 26 N HN 0.337 nan 8.380 nan 0.000 0.423 27 L N 1.182 122.360 121.223 -0.075 0.000 2.081 27 L HA -0.119 4.221 4.340 0.000 0.000 0.212 27 L C 2.041 178.871 176.870 -0.067 0.000 1.080 27 L CA 1.656 56.456 54.840 -0.066 0.000 0.754 27 L CB -0.945 41.078 42.059 -0.059 0.000 0.893 27 L HN 0.164 nan 8.230 nan 0.000 0.433 28 A N -0.796 121.966 122.820 -0.095 0.000 1.898 28 A HA -0.143 4.177 4.320 0.000 0.000 0.216 28 A C 2.255 179.805 177.584 -0.056 0.000 1.181 28 A CA 1.761 53.747 52.037 -0.085 0.000 0.620 28 A CB -0.852 18.086 19.000 -0.104 0.000 0.819 28 A HN 0.480 nan 8.150 nan 0.000 0.442 29 L N -0.415 120.774 121.223 -0.057 0.000 2.187 29 L HA -0.187 4.153 4.340 0.000 0.000 0.213 29 L C 2.567 179.412 176.870 -0.041 0.000 1.100 29 L CA 1.082 55.891 54.840 -0.052 0.000 0.765 29 L CB -0.395 41.631 42.059 -0.054 0.000 0.904 29 L HN 0.340 nan 8.230 nan 0.000 0.437 30 E N 0.214 120.393 120.200 -0.035 0.000 2.046 30 E HA -0.135 4.215 4.350 0.000 0.000 0.190 30 E C 2.043 178.638 176.600 -0.009 0.000 0.982 30 E CA 0.989 57.373 56.400 -0.026 0.000 0.800 30 E CB -0.105 29.580 29.700 -0.025 0.000 0.756 30 E HN 0.356 nan 8.360 nan 0.000 0.449 31 K N 0.185 120.590 120.400 0.009 0.000 2.432 31 K HA 0.155 4.475 4.320 0.000 0.000 0.196 31 K C 0.578 177.247 176.600 0.116 0.000 1.038 31 K CA 0.281 56.611 56.287 0.072 0.000 0.986 31 K CB 0.528 33.089 32.500 0.102 0.000 0.782 31 K HN 0.001 nan 8.250 nan 0.000 0.485 32 A N 0.282 123.125 122.820 0.039 0.000 2.572 32 A HA 0.362 4.682 4.320 0.000 0.000 0.295 32 A C 0.262 177.817 177.584 -0.049 0.000 1.072 32 A CA -0.652 51.399 52.037 0.022 0.000 0.691 32 A CB 1.272 20.281 19.000 0.015 0.000 1.291 32 A HN 0.001 nan 8.150 nan 0.000 0.404 33 E N 0.249 120.387 120.200 -0.103 0.000 2.016 33 E HA -0.084 4.266 4.350 0.000 0.000 0.190 33 E C 0.038 176.563 176.600 -0.125 0.000 0.985 33 E CA 0.899 57.221 56.400 -0.130 0.000 0.802 33 E CB 0.033 29.625 29.700 -0.181 0.000 0.762 33 E HN 0.597 nan 8.360 nan 0.000 0.448 34 Q N 0.726 120.425 119.800 -0.170 0.000 2.245 34 Q HA 0.365 4.705 4.340 0.000 0.000 0.256 34 Q C -0.771 175.249 176.000 0.034 0.000 0.942 34 Q CA -0.374 55.414 55.803 -0.025 0.000 0.896 34 Q CB 2.285 31.088 28.738 0.109 0.000 1.272 34 Q HN -0.024 nan 8.270 nan 0.000 0.442 35 V N 3.756 123.675 119.914 0.009 0.000 2.417 35 V HA 0.465 4.585 4.120 0.000 0.000 0.291 35 V C -0.081 175.996 176.094 -0.029 0.000 1.024 35 V CA -0.616 61.669 62.300 -0.026 0.000 0.861 35 V CB 1.567 33.339 31.823 -0.086 0.000 0.985 35 V HN 0.600 nan 8.190 nan 0.000 0.436 36 I N 5.947 126.505 120.570 -0.021 0.000 2.328 36 I HA 0.440 4.610 4.170 0.000 0.000 0.287 36 I C -0.337 175.728 176.117 -0.086 0.000 1.012 36 I CA -0.177 61.089 61.300 -0.057 0.000 1.195 36 I CB 1.318 39.272 38.000 -0.076 0.000 1.350 36 I HN 0.423 nan 8.210 nan 0.000 0.464 37 I N 7.300 127.751 120.570 -0.199 0.000 2.325 37 I HA 0.315 4.485 4.170 0.000 0.000 0.291 37 I C -0.110 175.998 176.117 -0.015 0.000 1.019 37 I CA -0.281 60.933 61.300 -0.144 0.000 1.302 37 I CB 0.871 38.621 38.000 -0.418 0.000 1.401 37 I HN 0.401 nan 8.210 nan 0.000 0.485 38 I N 7.576 128.193 120.570 0.077 0.000 2.307 38 I HA 0.226 4.396 4.170 0.000 0.000 0.289 38 I C -0.204 176.011 176.117 0.164 0.000 1.021 38 I CA -0.538 60.819 61.300 0.095 0.000 1.224 38 I CB 0.816 38.848 38.000 0.052 0.000 1.376 38 I HN 0.358 nan 8.210 nan 0.000 0.470 39 L N 7.060 128.386 121.223 0.172 0.000 2.401 39 L HA 0.291 4.631 4.340 0.000 0.000 0.283 39 L C 1.254 178.189 176.870 0.109 0.000 1.151 39 L CA -0.291 54.651 54.840 0.170 0.000 0.942 39 L CB -0.332 41.827 42.059 0.167 0.000 1.283 39 L HN 0.681 nan 8.230 nan 0.000 0.442 40 G N 0.956 109.797 108.800 0.069 0.000 2.712 40 G HA2 0.138 4.098 3.960 0.000 0.000 0.258 40 G HA3 0.138 4.098 3.960 0.000 0.000 0.258 40 G C 0.641 175.572 174.900 0.053 0.000 1.241 40 G CA -0.284 44.861 45.100 0.074 0.000 0.923 40 G HN 0.648 nan 8.290 nan 0.000 0.548 41 S N -1.175 114.537 115.700 0.021 0.000 3.521 41 S HA -0.219 4.251 4.470 0.000 0.000 0.362 41 S C 0.535 175.164 174.600 0.048 0.000 1.044 41 S CA 1.186 59.378 58.200 -0.013 0.000 1.091 41 S CB -1.709 61.467 63.200 -0.041 0.000 0.908 41 S HN 1.103 nan 8.310 nan 0.000 0.473 42 H N 2.030 121.085 119.070 -0.025 0.000 2.928 42 H HA 0.271 4.827 4.556 0.000 0.000 0.338 42 H C 1.141 176.449 175.328 -0.032 0.000 1.047 42 H CA 1.177 57.220 56.048 -0.008 0.000 1.435 42 H CB 0.226 29.995 29.762 0.011 0.000 1.428 42 H HN 0.350 nan 8.280 nan 0.000 0.590 43 R N 1.333 121.591 120.500 -0.403 0.000 3.863 43 R HA -0.163 4.177 4.340 0.000 0.000 0.313 43 R C -0.507 175.697 176.300 -0.160 0.000 1.202 43 R CA 0.640 56.536 56.100 -0.339 0.000 0.852 43 R CB -2.334 27.693 30.300 -0.454 0.000 1.292 43 R HN 0.231 nan 8.270 nan 0.000 0.519 44 V N 1.401 121.252 119.914 -0.105 0.000 2.637 44 V HA 0.280 4.400 4.120 0.000 0.000 0.296 44 V C 1.350 177.410 176.094 -0.057 0.000 1.046 44 V CA 0.381 62.633 62.300 -0.080 0.000 1.066 44 V CB 1.385 33.166 31.823 -0.069 0.000 0.968 44 V HN 0.396 nan 8.190 nan 0.000 0.483 45 A N 4.642 127.429 122.820 -0.055 0.000 2.531 45 A HA 0.519 4.839 4.320 0.000 0.000 0.236 45 A C 0.794 178.363 177.584 -0.024 0.000 1.062 45 A CA 0.299 52.315 52.037 -0.035 0.000 0.760 45 A CB -0.001 18.983 19.000 -0.026 0.000 0.995 45 A HN 1.452 nan 8.150 nan 0.000 0.501 46 A N 2.834 125.646 122.820 -0.013 0.000 2.492 46 A HA 0.500 4.820 4.320 0.000 0.000 0.254 46 A C 0.179 177.747 177.584 -0.025 0.000 1.091 46 A CA 0.436 52.463 52.037 -0.016 0.000 0.768 46 A CB -0.266 18.731 19.000 -0.005 0.000 1.028 46 A HN 1.088 nan 8.150 nan 0.000 0.498 47 D N -0.370 120.014 120.400 -0.027 0.000 2.752 47 D HA 0.337 4.977 4.640 0.000 0.000 0.313 47 D C 0.749 177.043 176.300 -0.010 0.000 1.225 47 D CA 0.222 54.206 54.000 -0.027 0.000 0.976 47 D CB -0.166 40.627 40.800 -0.012 0.000 1.443 47 D HN 0.317 nan 8.370 nan 0.000 0.515 48 T N -2.898 111.657 114.554 0.001 0.000 3.051 48 T HA -0.056 4.294 4.350 0.000 0.000 0.269 48 T C 1.448 176.293 174.700 0.242 0.000 1.127 48 T CA 0.905 63.056 62.100 0.084 0.000 1.107 48 T CB -0.095 68.834 68.868 0.102 0.000 0.898 48 T HN 0.407 nan 8.240 nan 0.000 0.517 49 R N 0.836 121.422 120.500 0.144 0.000 2.225 49 R HA 0.213 4.553 4.340 0.000 0.000 0.194 49 R C 0.008 176.378 176.300 0.115 0.000 0.957 49 R CA 0.236 56.421 56.100 0.142 0.000 1.042 49 R CB 0.449 30.802 30.300 0.088 0.000 1.004 49 R HN 0.285 nan 8.270 nan 0.000 0.509 50 N N 0.758 119.501 118.700 0.070 0.000 2.791 50 N HA 0.161 4.901 4.740 0.000 0.000 0.265 50 N C -2.464 173.043 175.510 -0.005 0.000 1.580 50 N CA -1.077 52.008 53.050 0.059 0.000 0.809 50 N CB 1.931 40.438 38.487 0.033 0.000 1.178 50 N HN 0.034 nan 8.380 nan 0.000 0.499 51 P HA -0.023 nan 4.420 nan 0.000 0.219 51 P C -0.038 176.936 177.300 -0.545 0.000 1.150 51 P CA 1.084 63.907 63.100 -0.462 0.000 0.814 51 P CB 0.371 31.426 31.700 -1.075 0.000 0.787 52 W N 0.777 122.097 121.300 0.033 0.000 2.573 52 W HA 0.373 5.033 4.660 0.000 0.000 0.326 52 W C 0.582 177.120 176.519 0.033 0.000 1.049 52 W CA -0.731 56.612 57.345 -0.003 0.000 1.220 52 W CB 0.739 30.128 29.460 -0.118 0.000 1.373 52 W HN -0.232 nan 8.180 nan 0.000 0.507 53 R N 0.455 121.105 120.500 0.250 0.000 2.707 53 R HA 0.058 4.398 4.340 0.000 0.000 0.270 53 R C 1.566 177.968 176.300 0.171 0.000 1.083 53 R CA 0.240 56.444 56.100 0.173 0.000 1.182 53 R CB 0.605 30.996 30.300 0.152 0.000 1.084 53 R HN 0.530 nan 8.270 nan 0.000 0.528 54 S N 0.280 116.083 115.700 0.171 0.000 2.436 54 S HA 0.006 4.476 4.470 0.000 0.000 0.228 54 S C -1.073 173.558 174.600 0.052 0.000 1.014 54 S CA 0.294 58.583 58.200 0.147 0.000 0.950 54 S CB -0.584 62.766 63.200 0.250 0.000 0.784 54 S HN 0.430 nan 8.310 nan 0.000 0.504 55 P HA 0.000 nan 4.420 nan 0.000 0.217 55 P C 1.215 178.492 177.300 -0.040 0.000 1.150 55 P CA 1.224 64.319 63.100 -0.008 0.000 0.832 55 P CB -0.139 31.587 31.700 0.042 0.000 0.787 56 E N -0.388 119.836 120.200 0.040 0.000 2.110 56 E HA -0.146 4.204 4.350 0.000 0.000 0.193 56 E C 2.150 178.626 176.600 -0.206 0.000 0.988 56 E CA 0.872 57.286 56.400 0.024 0.000 0.804 56 E CB -0.280 29.557 29.700 0.228 0.000 0.745 56 E HN 0.222 nan 8.360 nan 0.000 0.458 57 R N 0.086 120.502 120.500 -0.140 0.000 2.115 57 R HA -0.012 4.328 4.340 0.000 0.000 0.226 57 R C 2.351 178.451 176.300 -0.332 0.000 1.100 57 R CA 0.942 56.911 56.100 -0.219 0.000 0.980 57 R CB -0.149 30.136 30.300 -0.025 0.000 0.875 57 R HN 0.231 nan 8.270 nan 0.000 0.445 58 M N 0.317 119.701 119.600 -0.360 0.000 2.077 58 M HA -0.099 4.381 4.480 0.000 0.000 0.261 58 M C 2.246 178.193 176.300 -0.589 0.000 1.070 58 M CA 1.832 56.729 55.300 -0.672 0.000 1.125 58 M CB -0.129 32.011 32.600 -0.767 0.000 1.339 58 M HN 0.198 nan 8.290 nan 0.000 0.409 59 A N 0.944 123.528 122.820 -0.394 0.000 1.892 59 A HA -0.263 4.057 4.320 0.000 0.000 0.218 59 A C 2.063 179.437 177.584 -0.351 0.000 1.188 59 A CA 2.377 54.240 52.037 -0.289 0.000 0.631 59 A CB -0.871 18.049 19.000 -0.133 0.000 0.822 59 A HN 0.666 nan 8.150 nan 0.000 0.447 60 M N -0.809 118.477 119.600 -0.523 0.000 2.082 60 M HA -0.166 4.314 4.480 0.000 0.000 0.258 60 M C 2.139 178.149 176.300 -0.483 0.000 1.069 60 M CA 1.896 56.833 55.300 -0.605 0.000 1.102 60 M CB -0.581 31.532 32.600 -0.810 0.000 1.336 60 M HN 0.419 nan 8.290 nan 0.000 0.404 61 I N -0.322 119.898 120.570 -0.584 0.000 2.252 61 I HA -0.242 3.928 4.170 0.000 0.000 0.245 61 I C 2.176 178.056 176.117 -0.396 0.000 1.102 61 I CA 1.316 62.164 61.300 -0.753 0.000 1.385 61 I CB -0.485 37.068 38.000 -0.744 0.000 1.064 61 I HN 0.345 nan 8.210 nan 0.000 0.414 62 E N 1.004 121.037 120.200 -0.279 0.000 2.153 62 E HA -0.198 4.152 4.350 0.000 0.000 0.194 62 E C 2.247 178.768 176.600 -0.133 0.000 0.988 62 E CA 1.209 57.516 56.400 -0.156 0.000 0.811 62 E CB -0.148 29.444 29.700 -0.179 0.000 0.746 62 E HN 0.508 nan 8.360 nan 0.000 0.466 63 A N 0.147 122.875 122.820 -0.154 0.000 2.119 63 A HA -0.116 4.204 4.320 0.000 0.000 0.217 63 A C 2.021 179.563 177.584 -0.071 0.000 1.153 63 A CA 0.660 52.641 52.037 -0.093 0.000 0.692 63 A CB -0.259 18.696 19.000 -0.075 0.000 0.799 63 A HN 0.332 nan 8.150 nan 0.000 0.458 64 C N -0.824 118.419 119.300 -0.096 0.000 2.696 64 C HA 0.508 4.968 4.460 0.000 0.000 0.264 64 C C 0.780 175.752 174.990 -0.030 0.000 1.288 64 C CA -0.431 58.567 59.018 -0.033 0.000 1.717 64 C CB -1.695 26.064 27.740 0.032 0.000 1.893 64 C HN 0.462 nan 8.230 nan 0.000 0.577 65 L N 0.294 121.482 121.223 -0.058 0.000 2.279 65 L HA 0.516 4.856 4.340 0.000 0.000 0.262 65 L C 0.245 177.091 176.870 -0.039 0.000 1.019 65 L CA -0.123 54.689 54.840 -0.046 0.000 0.823 65 L CB 1.473 43.496 42.059 -0.060 0.000 1.358 65 L HN 0.037 nan 8.230 nan 0.000 0.432 66 S N -1.014 114.665 115.700 -0.036 0.000 2.578 66 S HA 0.425 4.895 4.470 0.000 0.000 0.283 66 S C -2.176 172.404 174.600 -0.033 0.000 1.195 66 S CA -1.311 56.870 58.200 -0.031 0.000 1.050 66 S CB 1.663 64.847 63.200 -0.028 0.000 1.012 66 S HN 0.350 nan 8.310 nan 0.000 0.511 67 P HA -0.222 nan 4.420 nan 0.000 0.218 67 P C 1.603 178.884 177.300 -0.032 0.000 1.152 67 P CA 1.501 64.585 63.100 -0.027 0.000 0.857 67 P CB 0.088 31.775 31.700 -0.022 0.000 0.787 68 Q N -0.708 119.073 119.800 -0.031 0.000 2.079 68 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 68 Q C 1.948 177.921 176.000 -0.046 0.000 0.974 68 Q CA 1.489 57.271 55.803 -0.034 0.000 0.840 68 Q CB -1.182 27.539 28.738 -0.029 0.000 0.898 68 Q HN 0.116 nan 8.270 nan 0.000 0.430 69 I N -0.241 120.300 120.570 -0.049 0.000 2.353 69 I HA -0.140 4.030 4.170 0.000 0.000 0.248 69 I C 1.760 177.826 176.117 -0.086 0.000 1.119 69 I CA 0.762 62.024 61.300 -0.063 0.000 1.417 69 I CB -0.128 37.838 38.000 -0.057 0.000 1.078 69 I HN 0.275 nan 8.210 nan 0.000 0.421 70 L N -0.055 121.124 121.223 -0.073 0.000 2.189 70 L HA -0.290 4.050 4.340 0.000 0.000 0.214 70 L C 2.333 179.135 176.870 -0.114 0.000 1.097 70 L CA 1.350 56.142 54.840 -0.079 0.000 0.764 70 L CB -0.731 41.310 42.059 -0.031 0.000 0.900 70 L HN 0.205 nan 8.230 nan 0.000 0.436 71 K N 0.439 120.785 120.400 -0.090 0.000 2.211 71 K HA -0.173 4.147 4.320 0.000 0.000 0.204 71 K C 1.532 178.044 176.600 -0.146 0.000 1.047 71 K CA 1.338 57.571 56.287 -0.090 0.000 0.935 71 K CB -0.105 32.365 32.500 -0.050 0.000 0.728 71 K HN 0.487 nan 8.250 nan 0.000 0.452 72 R N 0.043 120.444 120.500 -0.164 0.000 2.552 72 R HA 0.210 4.550 4.340 0.000 0.000 0.314 72 R C -0.581 175.531 176.300 -0.313 0.000 1.041 72 R CA -0.255 55.730 56.100 -0.191 0.000 1.076 72 R CB 0.367 30.605 30.300 -0.102 0.000 1.290 72 R HN -0.173 nan 8.270 nan 0.000 0.563 73 V N 2.100 121.749 119.914 -0.442 0.000 2.495 73 V HA 0.308 4.428 4.120 0.000 0.000 0.298 73 V C -0.569 175.120 176.094 -0.674 0.000 1.031 73 V CA -0.812 61.201 62.300 -0.478 0.000 0.871 73 V CB 1.651 33.260 31.823 -0.357 0.000 0.988 73 V HN 0.345 nan 8.190 nan 0.000 0.432 74 H N 4.288 123.209 119.070 -0.249 0.000 2.589 74 H HA 0.465 5.021 4.556 0.000 0.000 0.335 74 H C -1.096 174.043 175.328 -0.316 0.000 1.019 74 H CA -0.492 55.450 56.048 -0.177 0.000 1.213 74 H CB 1.509 31.223 29.762 -0.080 0.000 1.472 74 H HN 0.455 nan 8.280 nan 0.000 0.508 75 F N 3.094 123.070 119.950 0.043 0.000 2.404 75 F HA 0.342 4.869 4.527 0.000 0.000 0.345 75 F C 0.342 176.135 175.800 -0.011 0.000 1.110 75 F CA -0.467 57.527 58.000 -0.009 0.000 1.130 75 F CB 1.046 40.014 39.000 -0.053 0.000 1.129 75 F HN 0.179 nan 8.300 nan 0.000 0.500 76 L N 2.778 124.082 121.223 0.135 0.000 2.386 76 L HA 0.573 4.913 4.340 0.000 0.000 0.271 76 L C -0.308 176.578 176.870 0.027 0.000 0.993 76 L CA -0.869 54.001 54.840 0.051 0.000 0.819 76 L CB 2.499 44.561 42.059 0.005 0.000 1.294 76 L HN 0.625 nan 8.230 nan 0.000 0.414 77 T N -0.153 114.356 114.554 -0.075 0.000 2.824 77 T HA 0.758 5.108 4.350 0.000 0.000 0.280 77 T C -0.532 174.108 174.700 -0.100 0.000 0.995 77 T CA -0.718 61.277 62.100 -0.176 0.000 1.009 77 T CB 1.955 70.451 68.868 -0.618 0.000 0.955 77 T HN 0.218 nan 8.240 nan 0.000 0.452 78 V N 3.292 123.233 119.914 0.044 0.000 2.686 78 V HA 0.485 4.605 4.120 0.000 0.000 0.306 78 V C 0.360 176.563 176.094 0.183 0.000 1.065 78 V CA -1.141 61.247 62.300 0.147 0.000 0.894 78 V CB 1.976 33.881 31.823 0.136 0.000 1.004 78 V HN 0.906 nan 8.190 nan 0.000 0.424 79 R N 1.608 122.126 120.500 0.031 0.000 2.774 79 R HA 0.253 4.593 4.340 0.000 0.000 0.269 79 R C -0.664 175.419 176.300 -0.361 0.000 1.068 79 R CA -0.517 55.391 56.100 -0.320 0.000 1.180 79 R CB 0.454 30.256 30.300 -0.830 0.000 1.077 79 R HN 0.625 nan 8.270 nan 0.000 0.513 80 D N 0.081 120.226 120.400 -0.426 0.000 2.264 80 D HA 0.159 4.799 4.640 0.000 0.000 0.249 80 D C -0.471 175.501 176.300 -0.546 0.000 1.070 80 D CA 0.304 54.101 54.000 -0.337 0.000 0.912 80 D CB 0.782 41.427 40.800 -0.260 0.000 1.193 80 D HN 0.367 nan 8.370 nan 0.000 0.427 81 W N 2.958 124.266 121.300 0.014 0.000 2.237 81 W HA 0.095 4.755 4.660 0.000 0.000 0.289 81 W C 0.500 176.973 176.519 -0.077 0.000 0.988 81 W CA -0.562 56.796 57.345 0.022 0.000 1.671 81 W CB 0.331 29.855 29.460 0.106 0.000 1.746 81 W HN 0.264 nan 8.180 nan 0.000 0.380 82 L N 1.480 122.661 121.223 -0.070 0.000 2.351 82 L HA -0.195 4.145 4.340 0.000 0.000 0.220 82 L C 1.058 177.572 176.870 -0.593 0.000 1.127 82 L CA 2.107 56.717 54.840 -0.383 0.000 0.786 82 L CB -0.385 41.334 42.059 -0.567 0.000 0.914 82 L HN 0.273 nan 8.230 nan 0.000 0.443 83 Y N -3.411 116.963 120.300 0.122 0.000 2.500 83 Y HA 0.364 4.914 4.550 0.000 0.000 0.246 83 Y C 0.941 176.896 175.900 0.092 0.000 1.146 83 Y CA -0.264 57.898 58.100 0.103 0.000 1.230 83 Y CB 0.473 39.017 38.460 0.140 0.000 1.214 83 Y HN 0.016 nan 8.280 nan 0.000 0.526 84 S N 0.443 116.266 115.700 0.204 0.000 2.496 84 S HA 0.201 4.671 4.470 0.000 0.000 0.221 84 S C 0.078 174.782 174.600 0.173 0.000 1.260 84 S CA -0.613 57.675 58.200 0.147 0.000 1.181 84 S CB 0.047 63.300 63.200 0.089 0.000 1.136 84 S HN 0.195 nan 8.310 nan 0.000 0.467 85 D N 2.974 123.462 120.400 0.148 0.000 2.172 85 D HA -0.143 4.497 4.640 0.000 0.000 0.196 85 D C 1.490 177.921 176.300 0.219 0.000 0.999 85 D CA 1.298 55.427 54.000 0.215 0.000 0.856 85 D CB 0.070 40.982 40.800 0.186 0.000 0.934 85 D HN 0.557 nan 8.370 nan 0.000 0.453 86 N N 0.416 119.172 118.700 0.094 0.000 2.166 86 N HA -0.085 4.655 4.740 0.000 0.000 0.186 86 N C 2.073 177.565 175.510 -0.030 0.000 1.019 86 N CA 0.366 53.429 53.050 0.020 0.000 0.856 86 N CB -0.376 38.096 38.487 -0.024 0.000 0.993 86 N HN 0.308 nan 8.380 nan 0.000 0.426 87 L N -1.254 119.919 121.223 -0.083 0.000 2.141 87 L HA -0.112 4.228 4.340 0.000 0.000 0.209 87 L C 2.255 178.969 176.870 -0.259 0.000 1.094 87 L CA 0.814 55.446 54.840 -0.346 0.000 0.763 87 L CB -0.354 41.258 42.059 -0.746 0.000 0.908 87 L HN 0.253 nan 8.230 nan 0.000 0.437 88 W N 1.219 122.511 121.300 -0.014 0.000 2.413 88 W HA -0.131 4.529 4.660 0.000 0.000 0.315 88 W C 2.362 178.970 176.519 0.149 0.000 1.186 88 W CA 1.198 58.697 57.345 0.256 0.000 1.326 88 W CB -0.399 29.236 29.460 0.293 0.000 1.153 88 W HN -0.118 nan 8.180 nan 0.000 0.489 89 L N 0.746 122.033 121.223 0.108 0.000 1.997 89 L HA -0.320 4.020 4.340 0.000 0.000 0.216 89 L C 2.655 179.455 176.870 -0.116 0.000 1.074 89 L CA 1.896 56.686 54.840 -0.083 0.000 0.763 89 L CB -1.696 40.327 42.059 -0.061 0.000 0.890 89 L HN 0.154 nan 8.230 nan 0.000 0.434 90 A N -0.095 122.662 122.820 -0.105 0.000 1.883 90 A HA -0.197 4.123 4.320 0.000 0.000 0.217 90 A C 2.527 180.049 177.584 -0.104 0.000 1.186 90 A CA 1.965 53.937 52.037 -0.107 0.000 0.624 90 A CB -0.788 18.134 19.000 -0.130 0.000 0.822 90 A HN 0.444 nan 8.150 nan 0.000 0.444 91 A N -0.727 122.016 122.820 -0.129 0.000 1.933 91 A HA 0.047 4.367 4.320 0.000 0.000 0.218 91 A C 2.231 179.764 177.584 -0.085 0.000 1.175 91 A CA 1.741 53.742 52.037 -0.060 0.000 0.628 91 A CB -0.809 18.251 19.000 0.099 0.000 0.814 91 A HN 0.368 nan 8.150 nan 0.000 0.444 92 V N -0.241 119.549 119.914 -0.208 0.000 2.244 92 V HA -0.333 3.787 4.120 0.000 0.000 0.244 92 V C 2.602 178.699 176.094 0.006 0.000 1.042 92 V CA 2.267 64.459 62.300 -0.180 0.000 1.006 92 V CB -1.098 30.525 31.823 -0.334 0.000 0.641 92 V HN 0.647 nan 8.190 nan 0.000 0.446 93 Q N -0.446 119.397 119.800 0.072 0.000 2.118 93 Q HA -0.309 4.031 4.340 0.000 0.000 0.211 93 Q C 2.409 178.444 176.000 0.058 0.000 0.998 93 Q CA 2.113 57.985 55.803 0.116 0.000 0.872 93 Q CB -0.286 28.471 28.738 0.032 0.000 0.925 93 Q HN 0.573 nan 8.270 nan 0.000 0.414 94 Q N -0.090 119.713 119.800 0.006 0.000 2.119 94 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 94 Q C 2.068 178.062 176.000 -0.010 0.000 0.972 94 Q CA 1.111 56.912 55.803 -0.004 0.000 0.847 94 Q CB -0.123 28.607 28.738 -0.015 0.000 0.903 94 Q HN 0.445 nan 8.270 nan 0.000 0.433 95 Q N -0.130 119.662 119.800 -0.013 0.000 2.119 95 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 95 Q C 2.250 178.219 176.000 -0.052 0.000 0.972 95 Q CA 0.835 56.623 55.803 -0.025 0.000 0.847 95 Q CB -0.076 28.648 28.738 -0.023 0.000 0.903 95 Q HN 0.205 nan 8.270 nan 0.000 0.433 96 V N 1.127 121.015 119.914 -0.043 0.000 2.307 96 V HA -0.239 3.881 4.120 0.000 0.000 0.245 96 V C 2.406 178.422 176.094 -0.130 0.000 1.045 96 V CA 1.195 63.435 62.300 -0.100 0.000 1.024 96 V CB -0.515 31.273 31.823 -0.058 0.000 0.651 96 V HN 0.231 nan 8.190 nan 0.000 0.449 97 L N 0.217 121.413 121.223 -0.046 0.000 2.081 97 L HA -0.225 4.115 4.340 0.000 0.000 0.212 97 L C 2.454 179.262 176.870 -0.103 0.000 1.080 97 L CA 1.994 56.801 54.840 -0.056 0.000 0.754 97 L CB -0.559 41.496 42.059 -0.006 0.000 0.893 97 L HN 0.189 nan 8.230 nan 0.000 0.433 98 K N -0.778 119.567 120.400 -0.091 0.000 2.442 98 K HA -0.144 4.176 4.320 0.000 0.000 0.198 98 K C 1.505 178.017 176.600 -0.147 0.000 1.044 98 K CA 0.855 57.087 56.287 -0.093 0.000 0.948 98 K CB 0.114 32.575 32.500 -0.065 0.000 0.762 98 K HN 0.357 nan 8.250 nan 0.000 0.472 99 I N -1.124 119.310 120.570 -0.226 0.000 3.300 99 I HA -0.094 4.076 4.170 0.000 0.000 0.279 99 I C 2.038 177.901 176.117 -0.422 0.000 1.172 99 I CA 0.753 61.854 61.300 -0.331 0.000 1.431 99 I CB -0.819 36.942 38.000 -0.397 0.000 1.240 99 I HN -0.055 nan 8.210 nan 0.000 0.453 100 T N 0.401 114.611 114.554 -0.574 0.000 3.163 100 T HA 0.101 4.451 4.350 0.000 0.000 0.260 100 T C 1.622 176.089 174.700 -0.388 0.000 1.156 100 T CA 1.081 62.626 62.100 -0.926 0.000 1.072 100 T CB -0.363 68.072 68.868 -0.722 0.000 0.937 100 T HN 0.616 nan 8.240 nan 0.000 0.528 101 G N 0.614 109.296 108.800 -0.197 0.000 3.781 101 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 101 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 101 G C 0.927 175.802 174.900 -0.042 0.000 1.335 101 G CA 0.528 45.587 45.100 -0.068 0.000 1.052 101 G HN 1.440 nan 8.290 nan 0.000 0.598 102 G N -1.108 107.673 108.800 -0.031 0.000 4.611 102 G HA2 0.450 4.410 3.960 0.000 0.000 0.220 102 G HA3 0.450 4.410 3.960 0.000 0.000 0.220 102 G C 0.202 175.138 174.900 0.061 0.000 0.717 102 G CA 1.211 46.321 45.100 0.017 0.000 0.953 102 G HN 1.811 nan 8.290 nan 0.000 0.728 103 S N -0.071 115.664 115.700 0.058 0.000 2.560 103 S HA 0.177 4.647 4.470 0.000 0.000 0.276 103 S C 1.213 175.915 174.600 0.169 0.000 1.350 103 S CA 0.662 58.944 58.200 0.136 0.000 1.024 103 S CB 0.560 63.914 63.200 0.256 0.000 0.864 103 S HN 0.217 nan 8.310 nan 0.000 0.536 104 N N 1.340 120.148 118.700 0.179 0.000 2.236 104 N HA 0.151 4.891 4.740 0.000 0.000 0.196 104 N C -0.504 175.145 175.510 0.232 0.000 1.114 104 N CA 0.089 53.269 53.050 0.217 0.000 0.859 104 N CB 0.531 39.120 38.487 0.169 0.000 0.982 104 N HN 0.346 nan 8.380 nan 0.000 0.493 105 S N 0.915 116.745 115.700 0.217 0.000 2.592 105 S HA 0.472 4.942 4.470 0.000 0.000 0.305 105 S C -0.897 173.853 174.600 0.250 0.000 1.118 105 S CA -0.360 57.987 58.200 0.244 0.000 1.075 105 S CB -0.412 62.889 63.200 0.170 0.000 1.107 105 S HN -0.102 nan 8.310 nan 0.000 0.503 106 V N 5.029 125.047 119.914 0.174 0.000 2.752 106 V HA 0.496 4.616 4.120 0.000 0.000 0.302 106 V C -0.492 175.400 176.094 -0.337 0.000 1.133 106 V CA -0.795 61.395 62.300 -0.182 0.000 0.919 106 V CB 1.796 33.215 31.823 -0.674 0.000 1.026 106 V HN 0.474 nan 8.190 nan 0.000 0.429 107 V N 5.593 125.155 119.914 -0.586 0.000 2.919 107 V HA 0.774 4.894 4.120 0.000 0.000 0.316 107 V C -0.897 175.015 176.094 -0.303 0.000 1.077 107 V CA -0.392 61.544 62.300 -0.607 0.000 0.977 107 V CB 2.501 33.620 31.823 -1.174 0.000 1.039 107 V HN 0.639 nan 8.190 nan 0.000 0.441 108 V N 6.481 126.341 119.914 -0.090 0.000 2.409 108 V HA 0.500 4.620 4.120 0.000 0.000 0.291 108 V C -0.591 175.581 176.094 0.128 0.000 1.020 108 V CA -0.518 61.820 62.300 0.063 0.000 0.848 108 V CB 1.390 33.344 31.823 0.218 0.000 0.990 108 V HN 0.681 nan 8.190 nan 0.000 0.430 109 L N 4.644 125.925 121.223 0.096 0.000 2.309 109 L HA 0.982 5.322 4.340 0.000 0.000 0.282 109 L C 0.693 177.718 176.870 0.258 0.000 1.036 109 L CA 0.510 55.373 54.840 0.038 0.000 0.806 109 L CB 1.565 43.560 42.059 -0.107 0.000 1.220 109 L HN 0.826 nan 8.230 nan 0.000 0.429 110 G N 0.074 109.028 108.800 0.255 0.000 2.489 110 G HA2 0.461 4.421 3.960 0.000 0.000 0.305 110 G HA3 0.461 4.421 3.960 0.000 0.000 0.305 110 G C -2.251 172.860 174.900 0.352 0.000 1.311 110 G CA -0.490 44.861 45.100 0.418 0.000 0.813 110 G HN 0.598 nan 8.290 nan 0.000 0.480 111 H N -0.331 118.870 119.070 0.220 0.000 2.679 111 H HA 0.716 5.272 4.556 0.000 0.000 0.360 111 H C -0.227 175.174 175.328 0.122 0.000 1.105 111 H CA -1.008 55.121 56.048 0.135 0.000 1.196 111 H CB 1.675 31.452 29.762 0.025 0.000 1.636 111 H HN 0.309 nan 8.280 nan 0.000 0.531 112 R N 3.945 124.252 120.500 -0.320 0.000 2.878 112 R HA 0.092 4.432 4.340 0.000 0.000 0.239 112 R C 1.284 177.149 176.300 -0.725 0.000 1.515 112 R CA -0.027 55.840 56.100 -0.389 0.000 1.210 112 R CB -0.172 30.029 30.300 -0.165 0.000 1.209 112 R HN 0.668 nan 8.270 nan 0.000 0.610 113 K N 1.133 121.175 120.400 -0.597 0.000 2.031 113 K HA -0.100 4.220 4.320 0.000 0.000 0.205 113 K C -0.091 176.418 176.600 -0.151 0.000 1.049 113 K CA 1.883 57.960 56.287 -0.350 0.000 0.939 113 K CB 0.323 32.813 32.500 -0.017 0.000 0.717 113 K HN 0.635 nan 8.250 nan 0.000 0.438 114 D N -3.814 116.534 120.400 -0.086 0.000 2.970 114 D HA 0.222 4.862 4.640 0.000 0.000 0.344 114 D C 0.254 176.559 176.300 0.008 0.000 1.365 114 D CA -0.136 53.848 54.000 -0.026 0.000 0.910 114 D CB 0.116 40.921 40.800 0.008 0.000 1.445 114 D HN -0.083 nan 8.370 nan 0.000 0.532 115 A N -0.083 122.755 122.820 0.031 0.000 1.986 115 A HA -0.139 4.181 4.320 0.000 0.000 0.220 115 A C 1.924 179.614 177.584 0.176 0.000 1.171 115 A CA 2.825 54.901 52.037 0.064 0.000 0.640 115 A CB -1.295 17.721 19.000 0.026 0.000 0.811 115 A HN 0.783 nan 8.150 nan 0.000 0.451 116 S N -0.948 114.846 115.700 0.157 0.000 2.561 116 S HA 0.016 4.486 4.470 0.000 0.000 0.225 116 S C 1.430 176.166 174.600 0.228 0.000 0.977 116 S CA 1.053 59.390 58.200 0.230 0.000 0.926 116 S CB -0.303 62.972 63.200 0.125 0.000 0.769 116 S HN 0.416 nan 8.310 nan 0.000 0.533 117 S N 1.287 117.043 115.700 0.092 0.000 2.575 117 S HA 0.118 4.588 4.470 0.000 0.000 0.215 117 S C 1.267 175.647 174.600 -0.367 0.000 0.966 117 S CA 0.097 58.199 58.200 -0.164 0.000 0.911 117 S CB -0.669 62.421 63.200 -0.184 0.000 0.780 117 S HN 0.864 nan 8.310 nan 0.000 0.514 118 Y N 2.266 122.511 120.300 -0.092 0.000 2.219 118 Y HA -0.381 4.169 4.550 0.000 0.000 0.283 118 Y C 1.929 177.781 175.900 -0.082 0.000 1.191 118 Y CA 1.570 59.619 58.100 -0.085 0.000 1.199 118 Y CB -1.530 36.911 38.460 -0.032 0.000 0.972 118 Y HN 0.483 nan 8.280 nan 0.000 0.527 119 Y N -0.436 119.275 120.300 -0.982 0.000 2.403 119 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 119 Y C 1.845 177.684 175.900 -0.102 0.000 1.143 119 Y CA 0.567 58.341 58.100 -0.543 0.000 1.257 119 Y CB -1.248 36.891 38.460 -0.535 0.000 0.984 119 Y HN 0.239 nan 8.280 nan 0.000 0.550 120 L N 1.391 122.180 121.223 -0.722 0.000 2.450 120 L HA -0.173 4.167 4.340 0.000 0.000 0.224 120 L C 0.632 177.265 176.870 -0.394 0.000 1.149 120 L CA 1.541 56.039 54.840 -0.571 0.000 0.816 120 L CB -0.530 41.066 42.059 -0.772 0.000 0.932 120 L HN 0.553 nan 8.230 nan 0.000 0.449 121 N N -1.198 117.351 118.700 -0.251 0.000 2.480 121 N HA 0.104 4.844 4.740 0.000 0.000 0.281 121 N C 0.258 175.718 175.510 -0.084 0.000 1.381 121 N CA -0.117 52.842 53.050 -0.151 0.000 0.903 121 N CB -0.183 38.212 38.487 -0.154 0.000 1.274 121 N HN 0.133 nan 8.380 nan 0.000 0.505 122 L N -0.652 120.494 121.223 -0.129 0.000 2.769 122 L HA 0.451 4.791 4.340 0.000 0.000 0.240 122 L C -0.660 175.844 176.870 -0.609 0.000 1.163 122 L CA -0.106 54.547 54.840 -0.312 0.000 0.962 122 L CB -0.237 41.636 42.059 -0.311 0.000 1.258 122 L HN 0.049 nan 8.230 nan 0.000 0.513 123 F N 0.261 120.211 119.950 0.000 0.000 2.451 123 F HA 0.372 4.899 4.527 0.000 0.000 0.367 123 F C -1.852 173.940 175.800 -0.014 0.000 1.100 123 F CA -1.696 56.270 58.000 -0.057 0.000 1.171 123 F CB 0.645 39.712 39.000 0.112 0.000 1.405 123 F HN -0.146 nan 8.300 nan 0.000 0.482 124 P HA -0.074 nan 4.420 nan 0.000 0.226 124 P C 1.332 178.652 177.300 0.033 0.000 1.161 124 P CA 0.728 63.857 63.100 0.048 0.000 0.804 124 P CB 0.180 31.880 31.700 -0.001 0.000 0.829 125 Q N -1.210 118.536 119.800 -0.091 0.000 2.103 125 Q HA -0.195 4.145 4.340 0.000 0.000 0.213 125 Q C 0.425 176.445 176.000 0.034 0.000 1.008 125 Q CA 1.183 56.880 55.803 -0.176 0.000 0.879 125 Q CB -0.995 27.399 28.738 -0.574 0.000 0.946 125 Q HN 0.248 nan 8.270 nan 0.000 0.413 126 W N 1.191 122.575 121.300 0.141 0.000 2.578 126 W HA 0.423 5.083 4.660 0.000 0.000 0.364 126 W C -0.422 176.170 176.519 0.123 0.000 1.144 126 W CA -1.765 55.647 57.345 0.112 0.000 1.242 126 W CB 0.288 29.793 29.460 0.074 0.000 1.382 126 W HN -0.014 nan 8.180 nan 0.000 0.625 127 D N -0.248 120.349 120.400 0.328 0.000 2.313 127 D HA 0.168 4.808 4.640 0.000 0.000 0.247 127 D C -1.200 175.236 176.300 0.227 0.000 1.094 127 D CA 0.259 54.395 54.000 0.226 0.000 0.925 127 D CB 0.723 41.626 40.800 0.172 0.000 1.188 127 D HN 0.162 nan 8.370 nan 0.000 0.430 128 Y N 1.897 122.252 120.300 0.092 0.000 2.326 128 Y HA 0.399 4.949 4.550 0.000 0.000 0.331 128 Y C -1.519 174.412 175.900 0.053 0.000 0.962 128 Y CA -0.953 57.190 58.100 0.072 0.000 1.167 128 Y CB 0.771 39.291 38.460 0.100 0.000 1.148 128 Y HN 0.298 nan 8.280 nan 0.000 0.463 129 L N 6.767 127.649 121.223 -0.568 0.000 2.272 129 L HA 0.359 4.699 4.340 0.000 0.000 0.284 129 L C -0.456 175.920 176.870 -0.822 0.000 1.045 129 L CA -0.570 53.952 54.840 -0.530 0.000 0.842 129 L CB 0.456 42.367 42.059 -0.247 0.000 1.224 129 L HN 0.719 nan 8.230 nan 0.000 0.430 130 E N 1.880 121.601 120.200 -0.798 0.000 2.338 130 E HA 0.062 4.412 4.350 0.000 0.000 0.272 130 E C 0.828 177.349 176.600 -0.132 0.000 1.029 130 E CA 0.128 56.290 56.400 -0.397 0.000 0.872 130 E CB 1.285 30.927 29.700 -0.098 0.000 1.015 130 E HN 0.611 nan 8.360 nan 0.000 0.417 131 T N 1.203 115.735 114.554 -0.036 0.000 3.014 131 T HA 0.412 4.762 4.350 0.000 0.000 0.250 131 T C 0.930 175.598 174.700 -0.052 0.000 1.060 131 T CA 0.209 62.299 62.100 -0.017 0.000 1.040 131 T CB -0.287 68.579 68.868 -0.002 0.000 0.971 131 T HN 0.904 nan 8.240 nan 0.000 0.497 132 G N 1.018 109.766 108.800 -0.087 0.000 2.781 132 G HA2 -0.157 3.803 3.960 0.000 0.000 0.683 132 G HA3 -0.157 3.803 3.960 0.000 0.000 0.683 132 G C -0.679 173.765 174.900 -0.760 0.000 1.390 132 G CA -0.431 44.545 45.100 -0.206 0.000 0.850 132 G HN 0.812 nan 8.290 nan 0.000 0.557 133 H N -0.029 118.541 119.070 -0.833 0.000 2.652 133 H HA 0.431 4.987 4.556 0.000 0.000 0.349 133 H C -0.423 174.695 175.328 -0.350 0.000 1.099 133 H CA -0.025 55.527 56.048 -0.826 0.000 1.417 133 H CB 0.476 30.036 29.762 -0.336 0.000 1.457 133 H HN 0.389 nan 8.280 nan 0.000 0.568 134 Y N 4.268 124.188 120.300 -0.633 0.000 2.417 134 Y HA 0.245 4.795 4.550 0.000 0.000 0.336 134 Y C -1.978 173.522 175.900 -0.667 0.000 0.961 134 Y CA -3.480 54.368 58.100 -0.420 0.000 1.215 134 Y CB 0.256 38.658 38.460 -0.097 0.000 1.120 134 Y HN 0.569 nan 8.280 nan 0.000 0.499 135 P HA -0.093 nan 4.420 nan 0.000 0.263 135 P C 0.329 177.328 177.300 -0.500 0.000 1.168 135 P CA 1.007 63.945 63.100 -0.271 0.000 0.759 135 P CB 0.475 32.078 31.700 -0.162 0.000 0.782 136 D N -0.148 120.059 120.400 -0.323 0.000 2.954 136 D HA -0.153 4.487 4.640 0.000 0.000 0.200 136 D C -0.796 175.250 176.300 -0.423 0.000 1.022 136 D CA 0.843 54.623 54.000 -0.367 0.000 1.003 136 D CB -1.296 39.222 40.800 -0.471 0.000 1.073 136 D HN 0.231 nan 8.370 nan 0.000 0.438 137 F N 1.331 121.178 119.950 -0.173 0.000 2.359 137 F HA 0.427 4.954 4.527 0.000 0.000 0.370 137 F C 0.508 176.054 175.800 -0.423 0.000 1.077 137 F CA -1.082 56.691 58.000 -0.377 0.000 1.136 137 F CB 1.556 40.294 39.000 -0.438 0.000 1.387 137 F HN -0.247 nan 8.300 nan 0.000 0.468 138 S N 1.114 116.763 115.700 -0.085 0.000 2.596 138 S HA 0.363 4.833 4.470 0.000 0.000 0.318 138 S C 0.998 175.656 174.600 0.097 0.000 1.097 138 S CA -0.404 57.824 58.200 0.047 0.000 1.080 138 S CB 1.112 64.379 63.200 0.111 0.000 0.991 138 S HN 0.440 nan 8.310 nan 0.000 0.471 139 S N 3.644 119.493 115.700 0.247 0.000 2.365 139 S HA -0.134 4.336 4.470 0.000 0.000 0.225 139 S C 1.887 176.627 174.600 0.234 0.000 1.039 139 S CA 2.321 60.723 58.200 0.337 0.000 1.033 139 S CB -0.606 62.836 63.200 0.402 0.000 0.887 139 S HN 0.891 nan 8.310 nan 0.000 0.447 140 T N 2.311 116.994 114.554 0.214 0.000 2.684 140 T HA -0.126 4.224 4.350 0.000 0.000 0.267 140 T C 2.104 176.919 174.700 0.192 0.000 1.036 140 T CA 1.380 63.603 62.100 0.204 0.000 1.148 140 T CB -0.568 68.410 68.868 0.184 0.000 0.863 140 T HN 0.496 nan 8.240 nan 0.000 0.436 141 A N 0.902 123.821 122.820 0.164 0.000 1.898 141 A HA 0.018 4.338 4.320 0.000 0.000 0.216 141 A C 2.306 179.977 177.584 0.146 0.000 1.181 141 A CA 1.086 53.214 52.037 0.152 0.000 0.620 141 A CB -0.736 18.340 19.000 0.126 0.000 0.819 141 A HN 0.521 nan 8.150 nan 0.000 0.442 142 I N -0.822 119.829 120.570 0.135 0.000 2.127 142 I HA -0.297 3.873 4.170 0.000 0.000 0.241 142 I C 2.807 178.928 176.117 0.007 0.000 1.075 142 I CA 1.553 62.917 61.300 0.107 0.000 1.334 142 I CB -0.395 37.674 38.000 0.114 0.000 1.040 142 I HN 0.289 nan 8.210 nan 0.000 0.405 143 R N 0.636 121.150 120.500 0.024 0.000 2.091 143 R HA -0.140 4.200 4.340 0.000 0.000 0.238 143 R C 2.426 178.606 176.300 -0.200 0.000 1.136 143 R CA 1.576 57.606 56.100 -0.117 0.000 0.959 143 R CB -0.830 29.529 30.300 0.097 0.000 0.856 143 R HN 0.493 nan 8.270 nan 0.000 0.437 144 G N 0.772 109.601 108.800 0.048 0.000 2.446 144 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 144 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 144 G C 1.571 176.458 174.900 -0.021 0.000 1.168 144 G CA 0.895 46.039 45.100 0.073 0.000 0.771 144 G HN 0.425 nan 8.290 nan 0.000 0.551 145 A N 0.020 122.889 122.820 0.081 0.000 1.883 145 A HA -0.112 4.208 4.320 0.000 0.000 0.217 145 A C 2.270 179.938 177.584 0.141 0.000 1.186 145 A CA 1.915 54.054 52.037 0.170 0.000 0.624 145 A CB -0.821 18.358 19.000 0.298 0.000 0.822 145 A HN 0.483 nan 8.150 nan 0.000 0.444 146 Y N -0.366 119.770 120.300 -0.274 0.000 2.181 146 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 146 Y C 1.823 177.618 175.900 -0.175 0.000 1.146 146 Y CA 1.695 59.535 58.100 -0.433 0.000 1.164 146 Y CB -0.512 37.491 38.460 -0.760 0.000 0.982 146 Y HN 0.276 nan 8.280 nan 0.000 0.515 147 F N 0.402 120.210 119.950 -0.236 0.000 2.407 147 F HA -0.026 4.501 4.527 0.000 0.000 0.299 147 F C 2.040 177.657 175.800 -0.305 0.000 1.097 147 F CA 1.101 58.815 58.000 -0.477 0.000 1.422 147 F CB -0.644 37.848 39.000 -0.847 0.000 1.067 147 F HN 0.133 nan 8.300 nan 0.000 0.539 148 E N -0.511 119.675 120.200 -0.023 0.000 2.489 148 E HA 0.164 4.514 4.350 0.000 0.000 0.193 148 E C 1.689 178.370 176.600 0.134 0.000 1.057 148 E CA 0.374 56.836 56.400 0.103 0.000 0.866 148 E CB -0.190 29.602 29.700 0.154 0.000 0.916 148 E HN 0.361 nan 8.360 nan 0.000 0.500 149 G N 2.475 111.365 108.800 0.151 0.000 2.203 149 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 149 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 149 G C 0.053 175.093 174.900 0.232 0.000 1.012 149 G CA 0.305 45.530 45.100 0.208 0.000 0.749 149 G HN 0.186 nan 8.290 nan 0.000 0.512 150 K N 0.330 120.888 120.400 0.263 0.000 2.180 150 K HA 0.295 4.615 4.320 0.000 0.000 0.250 150 K C 1.267 177.996 176.600 0.216 0.000 1.135 150 K CA -0.242 56.172 56.287 0.212 0.000 1.037 150 K CB 0.499 33.108 32.500 0.182 0.000 1.624 150 K HN 0.468 nan 8.250 nan 0.000 0.382 151 E N 0.707 120.955 120.200 0.081 0.000 2.118 151 E HA -0.190 4.160 4.350 0.000 0.000 0.195 151 E C 2.006 178.371 176.600 -0.391 0.000 0.992 151 E CA 1.251 57.454 56.400 -0.329 0.000 0.804 151 E CB 0.053 29.625 29.700 -0.212 0.000 0.741 151 E HN 0.739 nan 8.360 nan 0.000 0.458 152 G N 1.041 109.759 108.800 -0.137 0.000 2.470 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 152 G C 0.988 175.861 174.900 -0.045 0.000 1.121 152 G CA 0.697 45.742 45.100 -0.092 0.000 0.766 152 G HN 0.143 nan 8.290 nan 0.000 0.553 153 D N -1.035 119.377 120.400 0.020 0.000 2.355 153 D HA 0.044 4.684 4.640 0.000 0.000 0.218 153 D C 1.552 177.958 176.300 0.175 0.000 1.004 153 D CA 0.540 54.601 54.000 0.102 0.000 0.880 153 D CB 0.154 41.043 40.800 0.149 0.000 0.911 153 D HN 0.713 nan 8.370 nan 0.000 0.528 154 Y N -2.113 118.233 120.300 0.077 0.000 2.572 154 Y HA 0.312 4.862 4.550 0.000 0.000 0.274 154 Y C 1.849 177.780 175.900 0.051 0.000 1.135 154 Y CA -0.281 57.861 58.100 0.069 0.000 1.230 154 Y CB -0.367 38.138 38.460 0.075 0.000 1.293 154 Y HN -0.263 nan 8.280 nan 0.000 0.501 155 L N 2.057 123.078 121.223 -0.337 0.000 2.081 155 L HA -0.208 4.132 4.340 0.000 0.000 0.212 155 L C 1.551 178.401 176.870 -0.033 0.000 1.080 155 L CA 2.147 56.877 54.840 -0.184 0.000 0.754 155 L CB -0.491 41.422 42.059 -0.244 0.000 0.893 155 L HN 0.484 nan 8.230 nan 0.000 0.433 156 D N -0.835 119.561 120.400 -0.006 0.000 2.325 156 D HA -0.080 4.560 4.640 0.000 0.000 0.234 156 D C 1.164 177.533 176.300 0.115 0.000 1.122 156 D CA 0.350 54.375 54.000 0.040 0.000 0.850 156 D CB 0.184 41.004 40.800 0.034 0.000 0.921 156 D HN 0.329 nan 8.370 nan 0.000 0.513 157 K N -0.154 120.313 120.400 0.112 0.000 2.481 157 K HA 0.146 4.466 4.320 0.000 0.000 0.210 157 K C 0.334 176.908 176.600 -0.044 0.000 1.161 157 K CA -0.048 56.324 56.287 0.142 0.000 1.023 157 K CB 2.128 34.758 32.500 0.217 0.000 0.971 157 K HN 0.119 nan 8.250 nan 0.000 0.577 158 V N -1.038 118.873 119.914 -0.006 0.000 2.960 158 V HA 0.590 4.710 4.120 0.000 0.000 0.315 158 V C -2.988 173.078 176.094 -0.047 0.000 1.087 158 V CA -3.066 59.215 62.300 -0.032 0.000 0.982 158 V CB 1.816 33.662 31.823 0.039 0.000 1.039 158 V HN -0.176 nan 8.190 nan 0.000 0.437 159 P HA 0.243 nan 4.420 nan 0.000 0.268 159 P C -2.260 175.046 177.300 0.010 0.000 1.208 159 P CA -0.884 62.209 63.100 -0.012 0.000 0.777 159 P CB -0.015 31.716 31.700 0.051 0.000 0.875 160 P HA -0.179 nan 4.420 nan 0.000 0.217 160 P C 1.169 178.483 177.300 0.023 0.000 1.150 160 P CA 1.703 64.811 63.100 0.014 0.000 0.832 160 P CB -0.329 31.375 31.700 0.007 0.000 0.787 161 A N -0.505 122.327 122.820 0.021 0.000 1.972 161 A HA -0.171 4.149 4.320 0.000 0.000 0.219 161 A C 2.049 179.650 177.584 0.028 0.000 1.169 161 A CA 1.344 53.394 52.037 0.022 0.000 0.635 161 A CB -1.363 17.639 19.000 0.002 0.000 0.810 161 A HN 0.051 nan 8.150 nan 0.000 0.446 162 I N -0.183 120.396 120.570 0.016 0.000 2.233 162 I HA -0.171 3.999 4.170 0.000 0.000 0.243 162 I C 2.954 179.082 176.117 0.018 0.000 1.093 162 I CA 1.276 62.563 61.300 -0.022 0.000 1.380 162 I CB -1.738 36.248 38.000 -0.023 0.000 1.067 162 I HN 0.343 nan 8.210 nan 0.000 0.413 163 A N 0.932 123.783 122.820 0.052 0.000 1.917 163 A HA -0.247 4.073 4.320 0.000 0.000 0.219 163 A C 2.011 179.656 177.584 0.103 0.000 1.182 163 A CA 2.127 54.224 52.037 0.100 0.000 0.633 163 A CB -0.687 18.358 19.000 0.075 0.000 0.819 163 A HN 0.379 nan 8.150 nan 0.000 0.448 164 D N -1.585 118.862 120.400 0.079 0.000 2.087 164 D HA -0.195 4.445 4.640 0.000 0.000 0.192 164 D C 1.741 178.096 176.300 0.093 0.000 0.993 164 D CA 1.768 55.813 54.000 0.075 0.000 0.828 164 D CB -0.612 40.222 40.800 0.058 0.000 0.968 164 D HN 0.601 nan 8.370 nan 0.000 0.448 165 Y N 1.417 121.699 120.300 -0.029 0.000 2.114 165 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 165 Y C 2.435 178.340 175.900 0.008 0.000 1.165 165 Y CA 1.399 59.471 58.100 -0.048 0.000 1.148 165 Y CB -0.328 38.026 38.460 -0.176 0.000 0.972 165 Y HN -0.061 nan 8.280 nan 0.000 0.504 166 L N -0.179 121.131 121.223 0.145 0.000 2.127 166 L HA -0.279 4.061 4.340 0.000 0.000 0.211 166 L C 2.565 179.617 176.870 0.302 0.000 1.089 166 L CA 1.494 56.406 54.840 0.120 0.000 0.757 166 L CB -0.575 41.389 42.059 -0.158 0.000 0.899 166 L HN 0.389 nan 8.230 nan 0.000 0.434 167 Q N -0.533 119.385 119.800 0.198 0.000 2.096 167 Q HA -0.124 4.216 4.340 0.000 0.000 0.197 167 Q C 2.139 178.183 176.000 0.073 0.000 0.964 167 Q CA 1.801 57.694 55.803 0.151 0.000 0.838 167 Q CB 0.162 28.968 28.738 0.113 0.000 0.906 167 Q HN 0.490 nan 8.270 nan 0.000 0.444 168 T N 0.738 115.312 114.554 0.033 0.000 2.708 168 T HA -0.150 4.200 4.350 0.000 0.000 0.266 168 T C 1.383 176.089 174.700 0.009 0.000 1.037 168 T CA 1.185 63.273 62.100 -0.021 0.000 1.146 168 T CB -0.484 68.322 68.868 -0.103 0.000 0.865 168 T HN 0.281 nan 8.240 nan 0.000 0.435 169 F N 1.675 121.577 119.950 -0.081 0.000 2.269 169 F HA -0.036 4.491 4.527 0.000 0.000 0.301 169 F C 2.433 178.267 175.800 0.057 0.000 1.082 169 F CA 0.937 58.977 58.000 0.066 0.000 1.360 169 F CB -0.300 38.884 39.000 0.306 0.000 1.041 169 F HN 0.096 nan 8.300 nan 0.000 0.512 170 Q N 0.098 119.885 119.800 -0.022 0.000 2.500 170 Q HA -0.163 4.177 4.340 0.000 0.000 0.213 170 Q C 1.562 177.333 176.000 -0.382 0.000 0.974 170 Q CA 0.927 56.382 55.803 -0.580 0.000 0.918 170 Q CB 0.029 28.522 28.738 -0.410 0.000 0.980 170 Q HN 0.449 nan 8.270 nan 0.000 0.505 171 K N -0.376 119.908 120.400 -0.193 0.000 2.356 171 K HA 0.036 4.356 4.320 0.000 0.000 0.195 171 K C 0.835 177.369 176.600 -0.110 0.000 1.037 171 K CA 0.317 56.536 56.287 -0.113 0.000 1.014 171 K CB 0.547 33.003 32.500 -0.072 0.000 0.815 171 K HN 0.107 nan 8.250 nan 0.000 0.507 172 S N 0.540 116.118 115.700 -0.202 0.000 2.624 172 S HA 0.104 4.574 4.470 0.000 0.000 0.263 172 S C 0.918 175.441 174.600 -0.128 0.000 1.287 172 S CA -0.602 57.475 58.200 -0.205 0.000 0.990 172 S CB 1.294 64.266 63.200 -0.380 0.000 0.950 172 S HN 0.091 nan 8.310 nan 0.000 0.561 173 E N 0.262 120.402 120.200 -0.099 0.000 2.106 173 E HA -0.102 4.248 4.350 0.000 0.000 0.192 173 E C 2.238 178.793 176.600 -0.074 0.000 0.984 173 E CA 0.758 57.121 56.400 -0.063 0.000 0.806 173 E CB -0.120 29.552 29.700 -0.047 0.000 0.750 173 E HN 0.668 nan 8.360 nan 0.000 0.458 174 R N -0.128 120.308 120.500 -0.107 0.000 2.091 174 R HA -0.232 4.108 4.340 0.000 0.000 0.238 174 R C 2.212 178.481 176.300 -0.051 0.000 1.136 174 R CA 1.573 57.632 56.100 -0.069 0.000 0.959 174 R CB -0.350 29.951 30.300 0.003 0.000 0.856 174 R HN 0.254 nan 8.270 nan 0.000 0.437 175 Y N 0.474 120.617 120.300 -0.261 0.000 2.224 175 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 175 Y C 1.756 177.622 175.900 -0.057 0.000 1.146 175 Y CA 1.688 59.737 58.100 -0.085 0.000 1.182 175 Y CB -0.043 38.315 38.460 -0.169 0.000 0.983 175 Y HN 0.066 nan 8.280 nan 0.000 0.524 176 I N -0.400 120.125 120.570 -0.074 0.000 2.286 176 I HA -0.233 3.937 4.170 0.000 0.000 0.245 176 I C 2.626 178.641 176.117 -0.170 0.000 1.104 176 I CA 1.000 62.229 61.300 -0.118 0.000 1.397 176 I CB -0.594 37.397 38.000 -0.015 0.000 1.072 176 I HN 0.301 nan 8.210 nan 0.000 0.417 177 A N 0.976 123.713 122.820 -0.139 0.000 1.877 177 A HA -0.167 4.153 4.320 0.000 0.000 0.216 177 A C 2.256 179.714 177.584 -0.210 0.000 1.186 177 A CA 1.421 53.372 52.037 -0.142 0.000 0.620 177 A CB -0.911 18.026 19.000 -0.105 0.000 0.822 177 A HN 0.371 nan 8.150 nan 0.000 0.443 178 L N -0.792 120.267 121.223 -0.273 0.000 2.131 178 L HA -0.247 4.093 4.340 0.000 0.000 0.210 178 L C 2.693 179.154 176.870 -0.682 0.000 1.092 178 L CA 1.099 55.655 54.840 -0.474 0.000 0.759 178 L CB -0.739 41.030 42.059 -0.483 0.000 0.903 178 L HN 0.494 nan 8.230 nan 0.000 0.435 179 C N -0.277 118.677 119.300 -0.577 0.000 2.432 179 C HA -0.187 4.273 4.460 0.000 0.000 0.277 179 C C 2.537 177.431 174.990 -0.160 0.000 1.249 179 C CA 1.003 59.781 59.018 -0.399 0.000 1.725 179 C CB -0.683 26.826 27.740 -0.384 0.000 2.028 179 C HN 0.581 nan 8.230 nan 0.000 0.477 180 D N 0.484 120.795 120.400 -0.149 0.000 2.092 180 D HA -0.194 4.446 4.640 0.000 0.000 0.193 180 D C 2.162 178.449 176.300 -0.020 0.000 0.994 180 D CA 1.679 55.642 54.000 -0.061 0.000 0.828 180 D CB -0.294 40.459 40.800 -0.079 0.000 0.963 180 D HN 0.600 nan 8.370 nan 0.000 0.450 181 E N -1.686 118.463 120.200 -0.086 0.000 2.153 181 E HA -0.236 4.114 4.350 0.000 0.000 0.194 181 E C 1.900 178.535 176.600 0.059 0.000 0.988 181 E CA 0.723 57.104 56.400 -0.032 0.000 0.811 181 E CB -0.253 29.384 29.700 -0.106 0.000 0.746 181 E HN 0.519 nan 8.360 nan 0.000 0.466 182 Y N 1.009 121.206 120.300 -0.171 0.000 2.184 182 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 182 Y C 2.364 178.272 175.900 0.014 0.000 1.129 182 Y CA 2.027 60.058 58.100 -0.115 0.000 1.144 182 Y CB -0.242 38.060 38.460 -0.262 0.000 0.995 182 Y HN 0.036 nan 8.280 nan 0.000 0.513 183 Q N -0.486 119.405 119.800 0.152 0.000 2.112 183 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 183 Q C 2.221 178.244 176.000 0.039 0.000 0.987 183 Q CA 2.301 58.157 55.803 0.087 0.000 0.858 183 Q CB -0.558 28.253 28.738 0.122 0.000 0.905 183 Q HN 0.614 nan 8.270 nan 0.000 0.420 184 F N 0.530 120.453 119.950 -0.044 0.000 2.075 184 F HA -0.219 4.308 4.527 0.000 0.000 0.297 184 F C 1.668 177.467 175.800 -0.003 0.000 1.113 184 F CA 1.510 59.497 58.000 -0.022 0.000 1.218 184 F CB -0.263 38.717 39.000 -0.033 0.000 0.984 184 F HN 0.055 nan 8.300 nan 0.000 0.472 185 L N -0.116 121.051 121.223 -0.092 0.000 2.046 185 L HA -0.234 4.106 4.340 0.000 0.000 0.208 185 L C 2.581 179.346 176.870 -0.175 0.000 1.077 185 L CA 1.471 56.209 54.840 -0.170 0.000 0.747 185 L CB -0.847 41.187 42.059 -0.041 0.000 0.896 185 L HN 0.217 nan 8.230 nan 0.000 0.432 186 Q N -0.057 119.594 119.800 -0.249 0.000 2.050 186 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 186 Q C 2.286 178.218 176.000 -0.114 0.000 0.980 186 Q CA 2.149 57.822 55.803 -0.216 0.000 0.840 186 Q CB -0.400 28.145 28.738 -0.321 0.000 0.898 186 Q HN 0.475 nan 8.270 nan 0.000 0.424 187 A N -0.981 121.762 122.820 -0.129 0.000 1.902 187 A HA -0.208 4.112 4.320 0.000 0.000 0.217 187 A C 2.018 179.521 177.584 -0.135 0.000 1.181 187 A CA 1.518 53.486 52.037 -0.114 0.000 0.623 187 A CB -1.038 17.898 19.000 -0.105 0.000 0.818 187 A HN 0.572 nan 8.150 nan 0.000 0.443 188 Y N 0.572 120.660 120.300 -0.354 0.000 2.165 188 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 188 Y C 2.300 178.214 175.900 0.023 0.000 1.155 188 Y CA 2.393 60.321 58.100 -0.286 0.000 1.164 188 Y CB -0.115 38.029 38.460 -0.527 0.000 0.978 188 Y HN 0.275 nan 8.280 nan 0.000 0.513 189 K N -0.644 119.856 120.400 0.166 0.000 2.103 189 K HA -0.202 4.118 4.320 0.000 0.000 0.204 189 K C 2.120 178.801 176.600 0.134 0.000 1.052 189 K CA 1.229 57.643 56.287 0.211 0.000 0.945 189 K CB -0.188 32.402 32.500 0.151 0.000 0.722 189 K HN 0.188 nan 8.250 nan 0.000 0.443 190 Q N 1.219 121.041 119.800 0.035 0.000 2.124 190 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 190 Q C 1.707 177.683 176.000 -0.040 0.000 0.977 190 Q CA 1.921 57.726 55.803 0.002 0.000 0.850 190 Q CB -0.341 28.382 28.738 -0.025 0.000 0.901 190 Q HN 0.284 nan 8.270 nan 0.000 0.429 191 A N -1.264 121.480 122.820 -0.128 0.000 2.178 191 A HA -0.100 4.220 4.320 0.000 0.000 0.218 191 A C 1.058 178.420 177.584 -0.370 0.000 1.157 191 A CA 0.965 52.831 52.037 -0.285 0.000 0.689 191 A CB -0.814 17.925 19.000 -0.435 0.000 0.787 191 A HN 0.604 nan 8.150 nan 0.000 0.465 192 W N -1.533 119.694 121.300 -0.122 0.000 3.132 192 W HA 0.463 5.123 4.660 0.000 0.000 0.364 192 W C 1.993 178.487 176.519 -0.043 0.000 1.129 192 W CA 0.089 57.392 57.345 -0.069 0.000 1.815 192 W CB 0.217 29.663 29.460 -0.024 0.000 1.099 192 W HN 0.309 nan 8.180 nan 0.000 0.605 193 A N 0.072 122.958 122.820 0.111 0.000 2.019 193 A HA -0.189 4.131 4.320 0.000 0.000 0.219 193 A C 1.950 179.563 177.584 0.049 0.000 1.164 193 A CA 2.167 54.248 52.037 0.074 0.000 0.644 193 A CB -0.951 18.068 19.000 0.033 0.000 0.805 193 A HN 0.214 nan 8.150 nan 0.000 0.449 194 T N -2.525 112.044 114.554 0.025 0.000 3.163 194 T HA 0.579 4.929 4.350 0.000 0.000 0.252 194 T C 0.638 175.354 174.700 0.027 0.000 1.056 194 T CA 0.280 62.384 62.100 0.007 0.000 0.947 194 T CB -0.483 68.371 68.868 -0.022 0.000 1.016 194 T HN 0.611 nan 8.240 nan 0.000 0.554 195 A N 3.379 126.257 122.820 0.097 0.000 2.531 195 A HA 0.419 4.739 4.320 0.000 0.000 0.236 195 A C -0.299 177.300 177.584 0.025 0.000 1.062 195 A CA -1.081 51.038 52.037 0.137 0.000 0.760 195 A CB 0.128 19.294 19.000 0.277 0.000 0.995 195 A HN 0.343 nan 8.150 nan 0.000 0.501 196 P HA 0.036 nan 4.420 nan 0.000 0.237 196 P C -0.695 176.254 177.300 -0.584 0.000 1.178 196 P CA 1.222 64.167 63.100 -0.257 0.000 0.766 196 P CB -0.066 31.504 31.700 -0.217 0.000 0.876 197 Y N -1.402 118.908 120.300 0.017 0.000 2.592 197 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 197 Y C -0.039 175.838 175.900 -0.039 0.000 1.136 197 Y CA -1.586 56.505 58.100 -0.015 0.000 1.042 197 Y CB 1.045 39.489 38.460 -0.028 0.000 1.325 197 Y HN -0.213 nan 8.280 nan 0.000 0.457 198 A N 3.827 126.702 122.820 0.091 0.000 2.540 198 A HA 0.379 4.699 4.320 0.000 0.000 0.239 198 A C -2.317 175.170 177.584 -0.162 0.000 1.061 198 A CA -0.786 51.230 52.037 -0.035 0.000 0.758 198 A CB -0.614 18.361 19.000 -0.042 0.000 0.991 198 A HN 0.375 nan 8.150 nan 0.000 0.502 199 P HA 0.423 nan 4.420 nan 0.000 0.281 199 P C -0.482 176.311 177.300 -0.845 0.000 1.249 199 P CA -0.151 62.522 63.100 -0.713 0.000 0.810 199 P CB 1.212 32.067 31.700 -1.409 0.000 1.008 200 T N -1.203 112.908 114.554 -0.739 0.000 2.841 200 T HA 0.648 4.998 4.350 0.000 0.000 0.283 200 T C -0.601 173.765 174.700 -0.556 0.000 1.000 200 T CA -0.561 61.183 62.100 -0.593 0.000 0.977 200 T CB 0.385 69.099 68.868 -0.257 0.000 0.979 200 T HN 0.056 nan 8.240 nan 0.000 0.446 201 F N 1.843 121.802 119.950 0.015 0.000 2.422 201 F HA 0.668 5.195 4.527 0.000 0.000 0.333 201 F C 0.226 176.099 175.800 0.120 0.000 1.095 201 F CA -1.846 56.236 58.000 0.136 0.000 1.038 201 F CB 1.303 40.454 39.000 0.251 0.000 1.156 201 F HN 0.488 nan 8.300 nan 0.000 0.483 202 I N 2.353 123.137 120.570 0.357 0.000 2.436 202 I HA 0.496 4.666 4.170 0.000 0.000 0.289 202 I C -0.343 175.874 176.117 0.167 0.000 1.010 202 I CA -0.501 60.946 61.300 0.245 0.000 1.098 202 I CB 2.064 40.191 38.000 0.212 0.000 1.266 202 I HN 0.681 nan 8.210 nan 0.000 0.434 203 T N 0.752 115.372 114.554 0.111 0.000 2.901 203 T HA 0.752 5.102 4.350 0.000 0.000 0.293 203 T C -0.212 174.571 174.700 0.139 0.000 1.084 203 T CA -0.728 61.366 62.100 -0.011 0.000 1.008 203 T CB 2.059 70.809 68.868 -0.196 0.000 1.170 203 T HN 0.589 nan 8.240 nan 0.000 0.509 204 T N -1.125 113.493 114.554 0.105 0.000 2.940 204 T HA 0.779 5.129 4.350 0.000 0.000 0.288 204 T C -1.437 173.337 174.700 0.124 0.000 1.045 204 T CA -0.785 61.428 62.100 0.189 0.000 1.018 204 T CB 1.733 70.689 68.868 0.147 0.000 1.151 204 T HN 0.703 nan 8.240 nan 0.000 0.529 205 D N -0.210 120.289 120.400 0.165 0.000 2.837 205 D HA 0.534 5.174 4.640 0.000 0.000 0.220 205 D C -1.231 175.129 176.300 0.101 0.000 1.236 205 D CA -0.475 53.554 54.000 0.048 0.000 0.838 205 D CB 2.360 43.110 40.800 -0.083 0.000 1.647 205 D HN 0.903 nan 8.370 nan 0.000 0.486 206 A N 1.385 124.218 122.820 0.023 0.000 2.303 206 A HA 0.579 4.899 4.320 0.000 0.000 0.320 206 A C -0.447 177.135 177.584 -0.003 0.000 1.192 206 A CA -0.575 51.487 52.037 0.042 0.000 0.821 206 A CB 1.049 20.050 19.000 0.002 0.000 1.188 206 A HN 0.273 nan 8.150 nan 0.000 0.492 207 V N 4.412 124.346 119.914 0.034 0.000 2.257 207 V HA 0.235 4.355 4.120 0.000 0.000 0.269 207 V C -0.293 175.881 176.094 0.134 0.000 1.040 207 V CA -0.342 61.982 62.300 0.040 0.000 0.813 207 V CB 0.687 32.505 31.823 -0.007 0.000 1.065 207 V HN 0.607 nan 8.190 nan 0.000 0.457 208 V N 5.203 125.162 119.914 0.076 0.000 2.370 208 V HA 0.500 4.620 4.120 0.000 0.000 0.279 208 V C -0.007 176.257 176.094 0.282 0.000 1.029 208 V CA -0.509 61.871 62.300 0.134 0.000 0.870 208 V CB 1.737 33.593 31.823 0.055 0.000 0.984 208 V HN 0.485 nan 8.190 nan 0.000 0.451 209 V N 4.805 124.927 119.914 0.346 0.000 2.487 209 V HA 0.536 4.656 4.120 0.000 0.000 0.298 209 V C -0.364 175.910 176.094 0.301 0.000 1.028 209 V CA -0.466 62.082 62.300 0.413 0.000 0.860 209 V CB 1.756 33.831 31.823 0.420 0.000 0.991 209 V HN 0.865 nan 8.190 nan 0.000 0.427 210 Q N 3.176 123.130 119.800 0.257 0.000 2.304 210 Q HA 0.588 4.928 4.340 0.000 0.000 0.270 210 Q C 0.043 176.015 176.000 -0.046 0.000 1.035 210 Q CA -0.024 55.746 55.803 -0.055 0.000 0.781 210 Q CB 1.974 30.453 28.738 -0.432 0.000 1.261 210 Q HN 1.307 nan 8.270 nan 0.000 0.444 211 A N 2.793 125.606 122.820 -0.012 0.000 2.415 211 A HA -0.152 4.168 4.320 0.000 0.000 0.292 211 A C 1.058 178.765 177.584 0.205 0.000 1.452 211 A CA 1.676 53.733 52.037 0.032 0.000 0.750 211 A CB -2.230 16.725 19.000 -0.076 0.000 1.099 211 A HN 1.876 nan 8.150 nan 0.000 0.391 212 G N -1.414 107.510 108.800 0.207 0.000 2.187 212 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 212 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 212 G C -0.046 174.991 174.900 0.228 0.000 1.000 212 G CA 1.320 46.549 45.100 0.215 0.000 0.718 212 G HN 1.795 nan 8.290 nan 0.000 0.519 213 H N -1.780 117.398 119.070 0.180 0.000 2.569 213 H HA 0.682 5.238 4.556 0.000 0.000 0.357 213 H C -0.177 175.417 175.328 0.443 0.000 1.153 213 H CA -0.607 55.619 56.048 0.296 0.000 1.193 213 H CB 2.131 32.091 29.762 0.330 0.000 1.602 213 H HN 0.169 nan 8.280 nan 0.000 0.523 214 V N 2.994 123.155 119.914 0.412 0.000 2.459 214 V HA 0.144 4.264 4.120 0.000 0.000 0.295 214 V C -0.481 175.570 176.094 -0.073 0.000 1.029 214 V CA -0.932 61.494 62.300 0.210 0.000 0.874 214 V CB 1.813 33.683 31.823 0.078 0.000 0.985 214 V HN 0.464 nan 8.190 nan 0.000 0.438 215 L N 6.743 127.702 121.223 -0.441 0.000 2.360 215 L HA 0.492 4.832 4.340 0.000 0.000 0.276 215 L C -0.172 176.323 176.870 -0.625 0.000 1.121 215 L CA 0.813 55.082 54.840 -0.952 0.000 0.845 215 L CB 0.362 41.717 42.059 -1.173 0.000 1.143 215 L HN 0.548 nan 8.230 nan 0.000 0.452 216 M N 5.554 124.690 119.600 -0.774 0.000 2.727 216 M HA 0.658 5.138 4.480 0.000 0.000 0.300 216 M C -0.533 175.271 176.300 -0.828 0.000 1.246 216 M CA -0.724 54.121 55.300 -0.759 0.000 0.835 216 M CB 1.787 33.835 32.600 -0.920 0.000 1.755 216 M HN 0.413 nan 8.290 nan 0.000 0.473 217 V N -0.837 118.735 119.914 -0.571 0.000 3.160 217 V HA 0.735 4.855 4.120 0.000 0.000 0.310 217 V C -0.906 175.136 176.094 -0.087 0.000 1.181 217 V CA -1.123 61.003 62.300 -0.291 0.000 1.047 217 V CB 2.389 34.130 31.823 -0.137 0.000 1.068 217 V HN 0.918 nan 8.190 nan 0.000 0.441 218 R N 1.101 121.704 120.500 0.172 0.000 2.265 218 R HA 0.529 4.869 4.340 0.000 0.000 0.319 218 R C 0.095 176.393 176.300 -0.003 0.000 1.006 218 R CA -0.629 55.562 56.100 0.152 0.000 0.880 218 R CB 1.076 31.495 30.300 0.199 0.000 1.077 218 R HN 0.820 nan 8.270 nan 0.000 0.454 219 R N 2.279 122.723 120.500 -0.093 0.000 2.623 219 R HA -0.071 4.269 4.340 0.000 0.000 0.271 219 R C 0.495 176.712 176.300 -0.138 0.000 1.043 219 R CA 0.200 56.193 56.100 -0.178 0.000 1.083 219 R CB 0.804 30.891 30.300 -0.355 0.000 0.974 219 R HN 0.574 nan 8.270 nan 0.000 0.436 220 Q N 0.939 120.660 119.800 -0.131 0.000 2.391 220 Q HA 0.262 4.602 4.340 0.000 0.000 0.243 220 Q C -0.605 175.320 176.000 -0.125 0.000 0.874 220 Q CA 0.483 56.226 55.803 -0.100 0.000 0.950 220 Q CB 1.165 29.865 28.738 -0.063 0.000 1.103 220 Q HN 0.714 nan 8.270 nan 0.000 0.544 221 A N 0.249 122.977 122.820 -0.154 0.000 2.320 221 A HA 0.576 4.896 4.320 0.000 0.000 0.334 221 A C -0.746 176.656 177.584 -0.303 0.000 1.147 221 A CA -0.604 51.324 52.037 -0.182 0.000 0.820 221 A CB 0.840 19.780 19.000 -0.100 0.000 1.218 221 A HN 0.128 nan 8.150 nan 0.000 0.482 222 K N 1.447 121.564 120.400 -0.471 0.000 2.319 222 K HA 0.325 4.645 4.320 0.000 0.000 0.265 222 K C -2.209 174.001 176.600 -0.651 0.000 1.000 222 K CA -1.063 54.781 56.287 -0.739 0.000 0.943 222 K CB 0.279 31.945 32.500 -1.390 0.000 0.950 222 K HN 0.545 nan 8.250 nan 0.000 0.485 223 P HA 0.119 nan 4.420 nan 0.000 0.279 223 P C 0.137 177.323 177.300 -0.191 0.000 1.276 223 P CA -0.233 62.725 63.100 -0.236 0.000 0.801 223 P CB 0.661 32.389 31.700 0.046 0.000 1.127 224 G N -1.153 107.580 108.800 -0.112 0.000 2.143 224 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 224 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 224 G C -0.072 174.677 174.900 -0.251 0.000 0.991 224 G CA -0.023 44.991 45.100 -0.145 0.000 0.689 224 G HN 0.603 nan 8.290 nan 0.000 0.522 225 L N 0.494 121.575 121.223 -0.237 0.000 2.667 225 L HA 0.409 4.749 4.340 0.000 0.000 0.278 225 L C 1.705 178.487 176.870 -0.147 0.000 1.217 225 L CA 2.390 57.105 54.840 -0.209 0.000 0.935 225 L CB 0.222 42.162 42.059 -0.199 0.000 1.193 225 L HN 1.574 nan 8.230 nan 0.000 0.493 226 G N 3.133 111.858 108.800 -0.125 0.000 2.217 226 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 226 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 226 G C 0.292 175.163 174.900 -0.050 0.000 0.990 226 G CA 0.203 45.259 45.100 -0.074 0.000 0.627 226 G HN 0.585 nan 8.290 nan 0.000 0.522 227 L N 0.804 121.978 121.223 -0.082 0.000 2.456 227 L HA 0.558 4.898 4.340 0.000 0.000 0.257 227 L C 1.218 178.078 176.870 -0.018 0.000 1.162 227 L CA -0.945 53.870 54.840 -0.041 0.000 0.808 227 L CB 0.715 42.754 42.059 -0.033 0.000 1.136 227 L HN 0.055 nan 8.230 nan 0.000 0.466 228 I N 1.043 121.630 120.570 0.028 0.000 2.428 228 I HA 0.461 4.631 4.170 0.000 0.000 0.289 228 I C 0.207 176.322 176.117 -0.004 0.000 1.019 228 I CA 0.111 61.432 61.300 0.035 0.000 1.351 228 I CB 1.295 39.334 38.000 0.065 0.000 1.412 228 I HN 0.656 nan 8.210 nan 0.000 0.513 229 A N 6.393 129.196 122.820 -0.028 0.000 2.602 229 A HA 0.725 5.045 4.320 0.000 0.000 0.290 229 A C -0.987 176.640 177.584 0.072 0.000 1.114 229 A CA -0.681 51.446 52.037 0.150 0.000 0.683 229 A CB 1.112 20.168 19.000 0.093 0.000 1.281 229 A HN 0.570 nan 8.150 nan 0.000 0.416 230 L N 1.211 122.548 121.223 0.190 0.000 2.436 230 L HA 0.359 4.699 4.340 0.000 0.000 0.265 230 L C -2.024 174.795 176.870 -0.084 0.000 1.168 230 L CA -1.725 53.040 54.840 -0.125 0.000 0.815 230 L CB 0.754 42.587 42.059 -0.376 0.000 1.109 230 L HN 0.413 nan 8.230 nan 0.000 0.462 231 P HA 0.218 nan 4.420 nan 0.000 0.270 231 P C -0.365 176.904 177.300 -0.051 0.000 1.242 231 P CA 0.052 63.100 63.100 -0.087 0.000 0.768 231 P CB 0.827 32.460 31.700 -0.112 0.000 0.820 232 G N 1.303 110.094 108.800 -0.015 0.000 2.559 232 G HA2 0.718 4.678 3.960 0.000 0.000 0.291 232 G HA3 0.718 4.678 3.960 0.000 0.000 0.291 232 G C -1.154 173.749 174.900 0.005 0.000 1.424 232 G CA -0.328 44.773 45.100 0.001 0.000 0.786 232 G HN 0.671 nan 8.290 nan 0.000 0.485 233 G N -1.630 107.162 108.800 -0.012 0.000 2.428 233 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 233 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 233 G C -1.453 173.410 174.900 -0.061 0.000 1.303 233 G CA -0.894 44.188 45.100 -0.029 0.000 0.825 233 G HN 0.606 nan 8.290 nan 0.000 0.484 234 F N 0.240 120.245 119.950 0.092 0.000 2.538 234 F HA 0.379 4.906 4.527 0.000 0.000 0.371 234 F C 1.141 176.998 175.800 0.095 0.000 1.087 234 F CA -0.056 58.011 58.000 0.112 0.000 1.250 234 F CB 0.939 40.012 39.000 0.121 0.000 1.110 234 F HN 0.282 nan 8.300 nan 0.000 0.570 235 I N 4.609 125.326 120.570 0.244 0.000 2.618 235 I HA 0.030 4.200 4.170 0.000 0.000 0.284 235 I C 0.099 176.318 176.117 0.170 0.000 1.146 235 I CA 0.023 61.417 61.300 0.155 0.000 1.425 235 I CB 0.037 38.098 38.000 0.101 0.000 1.383 235 I HN 0.490 nan 8.210 nan 0.000 0.562 236 K N 5.950 126.419 120.400 0.114 0.000 2.126 236 K HA 0.157 4.477 4.320 0.000 0.000 0.257 236 K C 0.963 177.608 176.600 0.076 0.000 1.007 236 K CA -0.586 55.759 56.287 0.096 0.000 0.928 236 K CB 0.572 33.113 32.500 0.068 0.000 1.013 236 K HN 0.549 nan 8.250 nan 0.000 0.473 237 Q N 1.087 120.929 119.800 0.071 0.000 2.135 237 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 237 Q C 0.402 176.426 176.000 0.039 0.000 0.981 237 Q CA 1.784 57.623 55.803 0.059 0.000 0.856 237 Q CB -0.128 28.643 28.738 0.055 0.000 0.902 237 Q HN 0.550 nan 8.270 nan 0.000 0.425 238 N N 0.568 119.287 118.700 0.031 0.000 2.234 238 N HA 0.027 4.767 4.740 0.000 0.000 0.227 238 N C -0.724 174.792 175.510 0.011 0.000 1.151 238 N CA -0.104 52.957 53.050 0.019 0.000 0.865 238 N CB 0.648 39.145 38.487 0.016 0.000 1.066 238 N HN 0.273 nan 8.380 nan 0.000 0.515 239 E N -0.085 120.121 120.200 0.011 0.000 2.221 239 E HA 0.329 4.679 4.350 0.000 0.000 0.268 239 E C -0.335 176.256 176.600 -0.016 0.000 0.933 239 E CA -0.942 55.456 56.400 -0.004 0.000 0.809 239 E CB 1.034 30.732 29.700 -0.003 0.000 1.190 239 E HN -0.001 nan 8.360 nan 0.000 0.406 240 T N -0.187 114.348 114.554 -0.031 0.000 2.828 240 T HA 0.141 4.491 4.350 0.000 0.000 0.290 240 T C 1.404 176.059 174.700 -0.075 0.000 1.019 240 T CA -0.638 61.435 62.100 -0.046 0.000 1.031 240 T CB 0.540 69.381 68.868 -0.045 0.000 1.001 240 T HN 0.553 nan 8.240 nan 0.000 0.531 241 L N 1.113 122.282 121.223 -0.091 0.000 2.042 241 L HA -0.115 4.225 4.340 0.000 0.000 0.210 241 L C 2.964 179.677 176.870 -0.262 0.000 1.076 241 L CA 1.032 55.799 54.840 -0.122 0.000 0.749 241 L CB -0.773 41.244 42.059 -0.071 0.000 0.893 241 L HN 0.589 nan 8.230 nan 0.000 0.432 242 V N -0.444 119.275 119.914 -0.325 0.000 2.343 242 V HA -0.241 3.879 4.120 0.000 0.000 0.247 242 V C 2.419 178.348 176.094 -0.276 0.000 1.051 242 V CA 1.709 63.730 62.300 -0.465 0.000 1.036 242 V CB -0.433 31.216 31.823 -0.290 0.000 0.654 242 V HN 0.453 nan 8.190 nan 0.000 0.451 243 E N 0.224 120.328 120.200 -0.161 0.000 2.299 243 E HA -0.025 4.325 4.350 0.000 0.000 0.193 243 E C 2.256 178.807 176.600 -0.082 0.000 0.998 243 E CA 1.015 57.353 56.400 -0.103 0.000 0.851 243 E CB -0.303 29.358 29.700 -0.065 0.000 0.795 243 E HN 0.626 nan 8.360 nan 0.000 0.492 244 G N 1.531 110.282 108.800 -0.082 0.000 2.403 244 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 244 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 244 G C 1.539 176.404 174.900 -0.058 0.000 1.154 244 G CA 0.499 45.573 45.100 -0.043 0.000 0.784 244 G HN 0.124 nan 8.290 nan 0.000 0.538 245 M N 0.381 119.906 119.600 -0.126 0.000 2.086 245 M HA 0.022 4.502 4.480 0.000 0.000 0.261 245 M C 2.535 178.778 176.300 -0.096 0.000 1.067 245 M CA 1.381 56.606 55.300 -0.124 0.000 1.116 245 M CB -0.561 31.863 32.600 -0.293 0.000 1.348 245 M HN 0.235 nan 8.290 nan 0.000 0.407 246 L N -0.549 120.603 121.223 -0.118 0.000 2.046 246 L HA -0.215 4.125 4.340 0.000 0.000 0.208 246 L C 2.760 179.603 176.870 -0.045 0.000 1.077 246 L CA 1.414 56.208 54.840 -0.076 0.000 0.747 246 L CB -0.847 41.166 42.059 -0.077 0.000 0.896 246 L HN 0.381 nan 8.230 nan 0.000 0.432 247 R N 0.241 120.718 120.500 -0.039 0.000 2.091 247 R HA -0.181 4.159 4.340 0.000 0.000 0.238 247 R C 2.174 178.468 176.300 -0.010 0.000 1.136 247 R CA 1.503 57.592 56.100 -0.018 0.000 0.959 247 R CB -0.038 30.257 30.300 -0.008 0.000 0.856 247 R HN 0.310 nan 8.270 nan 0.000 0.437 248 E N 0.719 120.913 120.200 -0.010 0.000 2.107 248 E HA -0.174 4.176 4.350 0.000 0.000 0.191 248 E C 2.000 178.588 176.600 -0.019 0.000 0.982 248 E CA 0.731 57.129 56.400 -0.003 0.000 0.809 248 E CB -0.296 29.408 29.700 0.005 0.000 0.756 248 E HN 0.260 nan 8.360 nan 0.000 0.459 249 L N 1.842 123.047 121.223 -0.031 0.000 2.042 249 L HA -0.188 4.152 4.340 0.000 0.000 0.210 249 L C 1.965 178.813 176.870 -0.037 0.000 1.076 249 L CA 1.873 56.687 54.840 -0.043 0.000 0.749 249 L CB -0.311 41.722 42.059 -0.043 0.000 0.893 249 L HN -0.106 nan 8.230 nan 0.000 0.432 250 K N -0.087 120.299 120.400 -0.024 0.000 2.025 250 K HA -0.160 4.160 4.320 0.000 0.000 0.207 250 K C 2.037 178.631 176.600 -0.011 0.000 1.049 250 K CA 1.788 58.067 56.287 -0.014 0.000 0.933 250 K CB -0.321 32.173 32.500 -0.009 0.000 0.714 250 K HN 0.523 nan 8.250 nan 0.000 0.438 251 E N 0.797 120.992 120.200 -0.008 0.000 2.097 251 E HA -0.200 4.150 4.350 0.000 0.000 0.196 251 E C 1.758 178.353 176.600 -0.008 0.000 1.000 251 E CA 1.361 57.760 56.400 -0.003 0.000 0.804 251 E CB 0.054 29.757 29.700 0.005 0.000 0.740 251 E HN 0.415 nan 8.360 nan 0.000 0.454 252 E N -0.849 119.339 120.200 -0.020 0.000 2.400 252 E HA -0.028 4.322 4.350 0.000 0.000 0.195 252 E C 1.709 178.285 176.600 -0.039 0.000 1.012 252 E CA 1.217 57.600 56.400 -0.029 0.000 0.875 252 E CB 0.525 30.201 29.700 -0.040 0.000 0.859 252 E HN 0.272 nan 8.360 nan 0.000 0.498 253 T N -2.511 112.016 114.554 -0.045 0.000 2.958 253 T HA 0.151 4.501 4.350 0.000 0.000 0.256 253 T C 0.796 175.486 174.700 -0.017 0.000 0.983 253 T CA -0.448 61.620 62.100 -0.054 0.000 0.924 253 T CB 0.116 68.916 68.868 -0.112 0.000 1.136 253 T HN -0.055 nan 8.240 nan 0.000 0.506 254 R N 0.724 121.220 120.500 -0.007 0.000 3.301 254 R HA -0.137 4.203 4.340 0.000 0.000 0.249 254 R C -0.428 175.885 176.300 0.023 0.000 0.964 254 R CA 0.158 56.263 56.100 0.009 0.000 0.653 254 R CB -2.149 28.160 30.300 0.015 0.000 1.043 254 R HN 0.492 nan 8.270 nan 0.000 0.454 255 L N 1.166 122.400 121.223 0.019 0.000 2.559 255 L HA 0.009 4.349 4.340 0.000 0.000 0.274 255 L C 0.510 177.415 176.870 0.058 0.000 1.205 255 L CA 0.695 55.567 54.840 0.053 0.000 0.907 255 L CB 0.490 42.576 42.059 0.044 0.000 1.153 255 L HN -0.082 nan 8.230 nan 0.000 0.490 256 K N 4.132 124.577 120.400 0.075 0.000 2.449 256 K HA 0.354 4.674 4.320 0.000 0.000 0.237 256 K C -1.321 175.311 176.600 0.053 0.000 1.265 256 K CA 0.159 56.480 56.287 0.056 0.000 1.193 256 K CB -0.373 32.161 32.500 0.057 0.000 1.515 256 K HN 0.430 nan 8.250 nan 0.000 0.259 257 V N 2.698 122.640 119.914 0.046 0.000 2.668 257 V HA 0.339 4.459 4.120 0.000 0.000 0.304 257 V C -2.377 173.730 176.094 0.021 0.000 1.071 257 V CA -2.245 60.077 62.300 0.036 0.000 0.894 257 V CB 2.128 33.982 31.823 0.050 0.000 1.008 257 V HN 0.304 nan 8.190 nan 0.000 0.425 258 P HA 0.254 nan 4.420 nan 0.000 0.269 258 P C 1.110 178.410 177.300 0.001 0.000 1.209 258 P CA -0.091 63.012 63.100 0.005 0.000 0.776 258 P CB 0.852 32.554 31.700 0.002 0.000 0.876 259 L N 3.608 124.828 121.223 -0.004 0.000 2.043 259 L HA -0.184 4.156 4.340 0.000 0.000 0.212 259 L C -0.611 176.250 176.870 -0.014 0.000 1.075 259 L CA 2.257 57.090 54.840 -0.011 0.000 0.752 259 L CB -1.870 40.180 42.059 -0.015 0.000 0.891 259 L HN 0.434 nan 8.230 nan 0.000 0.432 260 P HA -0.162 nan 4.420 nan 0.000 0.218 260 P C 1.838 179.131 177.300 -0.012 0.000 1.149 260 P CA 1.191 64.284 63.100 -0.012 0.000 0.817 260 P CB 0.010 31.705 31.700 -0.009 0.000 0.785 261 V N -1.532 118.376 119.914 -0.009 0.000 2.488 261 V HA -0.129 3.991 4.120 0.000 0.000 0.246 261 V C 1.955 178.042 176.094 -0.012 0.000 1.046 261 V CA 1.357 63.652 62.300 -0.010 0.000 1.053 261 V CB -1.274 30.545 31.823 -0.007 0.000 0.679 261 V HN -0.108 nan 8.190 nan 0.000 0.458 262 L N 0.908 122.126 121.223 -0.008 0.000 1.990 262 L HA -0.160 4.180 4.340 0.000 0.000 0.213 262 L C 2.788 179.645 176.870 -0.022 0.000 1.072 262 L CA 2.637 57.471 54.840 -0.011 0.000 0.755 262 L CB -1.469 40.584 42.059 -0.010 0.000 0.889 262 L HN 0.415 nan 8.230 nan 0.000 0.432 263 R N -0.940 119.544 120.500 -0.026 0.000 2.120 263 R HA -0.121 4.219 4.340 0.000 0.000 0.234 263 R C 1.847 178.135 176.300 -0.020 0.000 1.123 263 R CA 1.274 57.356 56.100 -0.029 0.000 0.975 263 R CB -0.389 29.894 30.300 -0.029 0.000 0.866 263 R HN 0.471 nan 8.270 nan 0.000 0.446 264 G N -1.813 106.976 108.800 -0.019 0.000 3.042 264 G HA2 -0.021 3.939 3.960 0.000 0.000 0.212 264 G HA3 -0.021 3.939 3.960 0.000 0.000 0.212 264 G C 0.623 175.506 174.900 -0.028 0.000 1.166 264 G CA -0.084 45.005 45.100 -0.019 0.000 0.767 264 G HN 0.213 nan 8.290 nan 0.000 0.546 265 S N 0.085 115.764 115.700 -0.035 0.000 2.554 265 S HA 0.317 4.787 4.470 0.000 0.000 0.226 265 S C 0.603 175.149 174.600 -0.089 0.000 0.980 265 S CA -0.470 57.694 58.200 -0.061 0.000 0.939 265 S CB 0.272 63.440 63.200 -0.054 0.000 0.832 265 S HN 0.254 nan 8.310 nan 0.000 0.486 266 I N 2.859 123.400 120.570 -0.049 0.000 2.436 266 I HA 0.069 4.239 4.170 0.000 0.000 0.289 266 I C 1.153 177.244 176.117 -0.044 0.000 1.083 266 I CA -0.170 61.114 61.300 -0.026 0.000 1.372 266 I CB 1.163 39.198 38.000 0.059 0.000 1.408 266 I HN 0.063 nan 8.210 nan 0.000 0.516 267 V N 0.947 120.790 119.914 -0.117 0.000 3.643 267 V HA 0.417 4.537 4.120 0.000 0.000 0.280 267 V C 0.004 176.118 176.094 0.033 0.000 1.351 267 V CA 0.347 62.597 62.300 -0.082 0.000 1.073 267 V CB 0.210 31.917 31.823 -0.194 0.000 0.863 267 V HN 0.782 nan 8.190 nan 0.000 0.436 268 D N -0.446 120.006 120.400 0.087 0.000 2.728 268 D HA 0.561 5.201 4.640 0.000 0.000 0.249 268 D C -1.001 175.392 176.300 0.155 0.000 1.225 268 D CA 0.634 54.750 54.000 0.194 0.000 0.748 268 D CB 2.029 43.060 40.800 0.385 0.000 1.326 268 D HN 0.509 nan 8.370 nan 0.000 0.426 269 S N 0.615 116.413 115.700 0.164 0.000 2.638 269 S HA 0.824 5.294 4.470 0.000 0.000 0.274 269 S C -1.369 173.341 174.600 0.183 0.000 1.157 269 S CA -0.652 57.550 58.200 0.004 0.000 0.826 269 S CB 2.395 65.251 63.200 -0.573 0.000 1.139 269 S HN 0.651 nan 8.310 nan 0.000 0.474 270 H N -1.121 117.910 119.070 -0.065 0.000 3.112 270 H HA 0.552 5.108 4.556 0.000 0.000 0.347 270 H C -1.869 173.125 175.328 -0.556 0.000 1.188 270 H CA -0.425 55.416 56.048 -0.345 0.000 1.240 270 H CB 1.526 30.915 29.762 -0.621 0.000 1.920 270 H HN 0.669 nan 8.280 nan 0.000 0.535 271 V N 5.099 124.327 119.914 -1.144 0.000 2.465 271 V HA 0.306 4.426 4.120 0.000 0.000 0.279 271 V C -0.517 174.926 176.094 -1.085 0.000 1.045 271 V CA -0.222 61.543 62.300 -0.891 0.000 0.938 271 V CB 0.609 32.013 31.823 -0.698 0.000 0.986 271 V HN 0.550 nan 8.190 nan 0.000 0.467 272 F N 3.954 123.674 119.950 -0.385 0.000 2.375 272 F HA 0.445 4.972 4.527 -0.000 0.000 0.361 272 F C 0.504 176.246 175.800 -0.096 0.000 1.117 272 F CA -0.854 56.965 58.000 -0.302 0.000 1.037 272 F CB 1.544 40.358 39.000 -0.310 0.000 1.192 272 F HN 0.655 nan 8.300 nan 0.000 0.452 273 D N 1.266 121.751 120.400 0.142 0.000 2.620 273 D HA 0.195 4.835 4.640 0.000 0.000 0.260 273 D C 0.251 176.624 176.300 0.122 0.000 1.367 273 D CA -0.268 53.780 54.000 0.080 0.000 0.805 273 D CB -0.033 40.743 40.800 -0.040 0.000 1.096 273 D HN 0.349 nan 8.370 nan 0.000 0.488 274 A N 2.061 125.018 122.820 0.230 0.000 2.537 274 A HA 0.283 4.603 4.320 0.000 0.000 0.260 274 A C -1.259 176.321 177.584 -0.007 0.000 1.082 274 A CA -0.585 51.456 52.037 0.007 0.000 0.765 274 A CB 0.363 19.229 19.000 -0.223 0.000 1.019 274 A HN 0.002 nan 8.150 nan 0.000 0.507 275 P HA -0.126 nan 4.420 nan 0.000 0.218 275 P C 1.211 178.502 177.300 -0.014 0.000 1.146 275 P CA 1.883 64.971 63.100 -0.021 0.000 0.813 275 P CB 0.266 31.945 31.700 -0.035 0.000 0.778 276 G N -0.414 108.366 108.800 -0.033 0.000 3.434 276 G HA2 -0.022 3.938 3.960 0.000 0.000 0.258 276 G HA3 -0.022 3.938 3.960 0.000 0.000 0.258 276 G C 1.254 176.125 174.900 -0.048 0.000 1.128 276 G CA -0.268 44.814 45.100 -0.030 0.000 0.792 276 G HN 0.271 nan 8.290 nan 0.000 0.539 277 R N -0.405 120.070 120.500 -0.041 0.000 2.159 277 R HA -0.003 4.337 4.340 0.000 0.000 0.237 277 R C 0.781 177.017 176.300 -0.107 0.000 1.131 277 R CA 1.295 57.359 56.100 -0.060 0.000 0.982 277 R CB -0.234 30.076 30.300 0.017 0.000 0.868 277 R HN 0.192 nan 8.270 nan 0.000 0.453 278 S N -0.657 115.008 115.700 -0.058 0.000 2.538 278 S HA 0.399 4.869 4.470 0.000 0.000 0.288 278 S C 0.250 174.847 174.600 -0.004 0.000 1.108 278 S CA -0.923 57.238 58.200 -0.066 0.000 0.971 278 S CB 1.705 64.895 63.200 -0.017 0.000 1.041 278 S HN 0.255 nan 8.310 nan 0.000 0.483 279 L N 4.774 125.993 121.223 -0.006 0.000 2.591 279 L HA 0.222 4.562 4.340 0.000 0.000 0.228 279 L C 2.507 179.413 176.870 0.059 0.000 1.133 279 L CA 0.129 54.989 54.840 0.035 0.000 0.880 279 L CB -0.318 41.764 42.059 0.037 0.000 1.033 279 L HN 0.707 nan 8.230 nan 0.000 0.450 280 R N 1.000 121.531 120.500 0.052 0.000 2.189 280 R HA 0.101 4.441 4.340 0.000 0.000 0.218 280 R C 0.383 176.831 176.300 0.248 0.000 1.074 280 R CA 0.976 57.095 56.100 0.031 0.000 0.991 280 R CB 0.061 30.227 30.300 -0.223 0.000 0.883 280 R HN 0.171 nan 8.270 nan 0.000 0.457 281 G N 0.848 109.808 108.800 0.266 0.000 2.220 281 G HA2 0.011 3.971 3.960 0.000 0.000 0.232 281 G HA3 0.011 3.971 3.960 0.000 0.000 0.232 281 G C -1.752 173.308 174.900 0.268 0.000 1.680 281 G CA -0.952 44.401 45.100 0.422 0.000 0.922 281 G HN 0.213 nan 8.290 nan 0.000 0.723 282 R N 1.253 121.826 120.500 0.121 0.000 2.402 282 R HA 0.536 4.876 4.340 0.000 0.000 0.331 282 R C -0.108 176.269 176.300 0.129 0.000 1.040 282 R CA 0.460 56.588 56.100 0.047 0.000 0.980 282 R CB -0.215 30.046 30.300 -0.066 0.000 0.967 282 R HN 0.432 nan 8.270 nan 0.000 0.440 283 T N 6.260 120.909 114.554 0.160 0.000 2.890 283 T HA 0.439 4.789 4.350 0.000 0.000 0.295 283 T C -0.123 174.640 174.700 0.106 0.000 0.993 283 T CA -0.510 61.708 62.100 0.196 0.000 0.979 283 T CB 0.662 69.644 68.868 0.190 0.000 0.967 283 T HN 0.414 nan 8.240 nan 0.000 0.441 284 I N 2.605 123.231 120.570 0.093 0.000 2.354 284 I HA 0.411 4.581 4.170 0.000 0.000 0.292 284 I C 0.503 176.649 176.117 0.050 0.000 0.989 284 I CA -0.588 60.733 61.300 0.035 0.000 1.188 284 I CB 1.823 39.815 38.000 -0.013 0.000 1.342 284 I HN 0.464 nan 8.210 nan 0.000 0.457 285 T N 5.043 119.612 114.554 0.025 0.000 2.888 285 T HA 0.408 4.758 4.350 0.000 0.000 0.284 285 T C -0.608 174.074 174.700 -0.031 0.000 1.017 285 T CA -0.435 61.716 62.100 0.084 0.000 1.022 285 T CB 0.676 69.614 68.868 0.117 0.000 1.013 285 T HN 0.440 nan 8.240 nan 0.000 0.465 286 H N 2.196 121.340 119.070 0.122 0.000 2.595 286 H HA 0.575 5.131 4.556 0.000 0.000 0.313 286 H C -0.290 175.131 175.328 0.155 0.000 1.023 286 H CA -0.636 55.469 56.048 0.094 0.000 1.218 286 H CB 1.254 31.128 29.762 0.186 0.000 1.403 286 H HN 0.696 nan 8.280 nan 0.000 0.477 287 A N 4.409 127.326 122.820 0.162 0.000 2.292 287 A HA 0.521 4.841 4.320 0.000 0.000 0.319 287 A C -1.231 176.359 177.584 0.010 0.000 1.206 287 A CA -0.548 51.643 52.037 0.257 0.000 0.835 287 A CB 0.469 19.755 19.000 0.478 0.000 1.164 287 A HN 0.621 nan 8.150 nan 0.000 0.505 288 Y N 1.287 121.662 120.300 0.124 0.000 2.335 288 Y HA 0.475 5.025 4.550 0.000 0.000 0.338 288 Y C -0.407 175.428 175.900 -0.108 0.000 0.977 288 Y CA -0.541 57.577 58.100 0.030 0.000 1.114 288 Y CB 1.758 40.237 38.460 0.033 0.000 1.182 288 Y HN 0.645 nan 8.280 nan 0.000 0.463 289 F N 5.401 125.101 119.950 -0.417 0.000 2.391 289 F HA 0.564 5.091 4.527 0.000 0.000 0.359 289 F C -0.894 174.784 175.800 -0.203 0.000 1.122 289 F CA -1.973 55.680 58.000 -0.579 0.000 1.120 289 F CB 0.158 38.525 39.000 -1.056 0.000 1.142 289 F HN 0.339 nan 8.300 nan 0.000 0.483 290 I N 5.903 126.405 120.570 -0.113 0.000 2.389 290 I HA 0.257 4.427 4.170 0.000 0.000 0.288 290 I C -0.576 175.363 176.117 -0.295 0.000 0.999 290 I CA -0.536 60.650 61.300 -0.191 0.000 1.129 290 I CB 1.694 39.675 38.000 -0.031 0.000 1.288 290 I HN 0.467 nan 8.210 nan 0.000 0.444 291 Q N 6.336 125.909 119.800 -0.379 0.000 2.368 291 Q HA 0.523 4.863 4.340 0.000 0.000 0.256 291 Q C -1.118 174.814 176.000 -0.114 0.000 0.980 291 Q CA -0.495 55.140 55.803 -0.280 0.000 0.887 291 Q CB 1.484 30.006 28.738 -0.360 0.000 1.221 291 Q HN 0.548 nan 8.270 nan 0.000 0.458 292 L N 5.369 126.570 121.223 -0.036 0.000 2.334 292 L HA 0.509 4.849 4.340 0.000 0.000 0.277 292 L C -1.803 175.044 176.870 -0.039 0.000 1.075 292 L CA -1.956 52.872 54.840 -0.020 0.000 0.804 292 L CB 0.579 42.651 42.059 0.022 0.000 1.174 292 L HN 0.477 nan 8.230 nan 0.000 0.438 293 P HA 0.125 nan 4.420 nan 0.000 0.274 293 P C -0.060 177.209 177.300 -0.052 0.000 1.246 293 P CA -0.388 62.687 63.100 -0.041 0.000 0.795 293 P CB 0.446 32.125 31.700 -0.035 0.000 1.006 294 G N -0.651 108.122 108.800 -0.045 0.000 2.464 294 G HA2 0.382 4.342 3.960 0.000 0.000 0.231 294 G HA3 0.382 4.342 3.960 0.000 0.000 0.231 294 G C 0.336 175.197 174.900 -0.064 0.000 1.267 294 G CA 0.585 45.653 45.100 -0.053 0.000 0.863 294 G HN 0.864 nan 8.290 nan 0.000 0.559 295 G N -0.004 108.748 108.800 -0.080 0.000 2.340 295 G HA2 0.199 4.159 3.960 0.000 0.000 0.282 295 G HA3 0.199 4.159 3.960 0.000 0.000 0.282 295 G C -0.457 174.376 174.900 -0.112 0.000 1.312 295 G CA -0.214 44.838 45.100 -0.080 0.000 0.942 295 G HN 0.836 nan 8.290 nan 0.000 0.495 296 E N -0.569 119.571 120.200 -0.099 0.000 2.442 296 E HA 0.219 4.569 4.350 0.000 0.000 0.262 296 E C 0.314 176.805 176.600 -0.182 0.000 1.004 296 E CA -0.494 55.836 56.400 -0.117 0.000 0.928 296 E CB 0.546 30.200 29.700 -0.078 0.000 0.937 296 E HN 0.585 nan 8.360 nan 0.000 0.446 297 L N 6.831 127.907 121.223 -0.244 0.000 2.559 297 L HA 0.103 4.443 4.340 0.000 0.000 0.274 297 L C -2.209 174.489 176.870 -0.287 0.000 1.205 297 L CA -0.744 53.846 54.840 -0.417 0.000 0.907 297 L CB 0.274 42.066 42.059 -0.444 0.000 1.153 297 L HN 0.446 nan 8.230 nan 0.000 0.490 298 P HA 0.184 nan 4.420 nan 0.000 0.268 298 P C -1.016 176.400 177.300 0.193 0.000 1.205 298 P CA -0.212 62.897 63.100 0.013 0.000 0.771 298 P CB 0.658 32.452 31.700 0.156 0.000 0.858 299 A N 2.816 125.721 122.820 0.142 0.000 2.407 299 A HA 0.533 4.853 4.320 0.000 0.000 0.248 299 A C 0.207 177.901 177.584 0.183 0.000 1.082 299 A CA 0.014 52.142 52.037 0.153 0.000 0.785 299 A CB -0.117 18.936 19.000 0.087 0.000 1.020 299 A HN 0.499 nan 8.150 nan 0.000 0.489 300 V N -0.353 119.663 119.914 0.171 0.000 3.206 300 V HA 0.663 4.783 4.120 0.000 0.000 0.305 300 V C -0.367 175.783 176.094 0.092 0.000 1.257 300 V CA -1.146 61.227 62.300 0.121 0.000 1.057 300 V CB 1.584 33.467 31.823 0.099 0.000 1.075 300 V HN 1.117 nan 8.190 nan 0.000 0.443 301 K N 0.964 121.401 120.400 0.061 0.000 2.447 301 K HA 0.482 4.802 4.320 0.000 0.000 0.281 301 K C 0.309 176.950 176.600 0.068 0.000 1.031 301 K CA 0.616 56.935 56.287 0.053 0.000 1.019 301 K CB 0.607 33.128 32.500 0.035 0.000 0.918 301 K HN 1.276 nan 8.250 nan 0.000 0.476 302 G N 3.011 111.847 108.800 0.060 0.000 3.161 302 G HA2 0.323 4.283 3.960 0.000 0.000 0.328 302 G HA3 0.323 4.283 3.960 0.000 0.000 0.328 302 G C 0.586 175.505 174.900 0.032 0.000 1.037 302 G CA -0.561 44.571 45.100 0.054 0.000 1.416 302 G HN 0.809 nan 8.290 nan 0.000 0.486 303 G N 1.339 110.157 108.800 0.030 0.000 2.551 303 G HA2 0.096 4.056 3.960 0.000 0.000 0.214 303 G HA3 0.096 4.056 3.960 0.000 0.000 0.214 303 G C 0.855 175.757 174.900 0.003 0.000 1.250 303 G CA 1.444 46.554 45.100 0.016 0.000 0.825 303 G HN 0.540 nan 8.290 nan 0.000 0.549 304 D N -4.236 116.162 120.400 -0.004 0.000 2.846 304 D HA 0.136 4.776 4.640 0.000 0.000 0.200 304 D C 0.985 177.260 176.300 -0.041 0.000 1.421 304 D CA 0.638 54.626 54.000 -0.020 0.000 1.400 304 D CB 0.626 41.413 40.800 -0.022 0.000 1.461 304 D HN 0.051 nan 8.370 nan 0.000 0.352 305 D N -1.807 118.563 120.400 -0.049 0.000 1.262 305 D HA 0.116 4.756 4.640 0.000 0.000 0.732 305 D C 1.086 177.331 176.300 -0.091 0.000 0.888 305 D CA 0.997 54.938 54.000 -0.098 0.000 0.984 305 D CB -0.762 39.977 40.800 -0.101 0.000 2.704 305 D HN 0.144 nan 8.370 nan 0.000 0.290 306 A N 0.801 123.587 122.820 -0.056 0.000 2.119 306 A HA 0.025 4.345 4.320 0.000 0.000 0.216 306 A C 1.668 179.251 177.584 -0.003 0.000 1.152 306 A CA 1.057 53.075 52.037 -0.032 0.000 0.708 306 A CB -0.202 18.774 19.000 -0.039 0.000 0.805 306 A HN 0.295 nan 8.150 nan 0.000 0.460 307 Q N -0.198 119.602 119.800 0.001 0.000 2.319 307 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 307 Q C 0.363 176.392 176.000 0.048 0.000 0.896 307 Q CA 0.180 55.991 55.803 0.015 0.000 0.942 307 Q CB 0.229 28.969 28.738 0.003 0.000 1.083 307 Q HN 0.820 nan 8.270 nan 0.000 0.510 308 K N -0.720 119.733 120.400 0.087 0.000 2.267 308 K HA 0.754 5.074 4.320 0.000 0.000 0.236 308 K C -0.857 175.920 176.600 0.295 0.000 1.030 308 K CA -0.761 55.615 56.287 0.147 0.000 0.930 308 K CB 1.330 33.894 32.500 0.106 0.000 1.182 308 K HN -0.129 nan 8.250 nan 0.000 0.474 309 A N 0.246 123.247 122.820 0.302 0.000 2.435 309 A HA 0.775 5.095 4.320 0.000 0.000 0.304 309 A C -1.874 175.933 177.584 0.372 0.000 1.064 309 A CA -0.779 51.373 52.037 0.192 0.000 0.727 309 A CB 0.485 19.464 19.000 -0.035 0.000 1.284 309 A HN 0.930 nan 8.150 nan 0.000 0.415 310 W N -0.832 120.370 121.300 -0.164 0.000 2.937 310 W HA 0.712 5.372 4.660 0.000 0.000 0.360 310 W C -2.357 174.060 176.519 -0.169 0.000 1.215 310 W CA -1.194 56.095 57.345 -0.094 0.000 1.183 310 W CB 0.472 29.951 29.460 0.033 0.000 1.458 310 W HN 0.600 nan 8.180 nan 0.000 0.574 311 W N 2.643 124.046 121.300 0.171 0.000 2.433 311 W HA 0.717 5.377 4.660 0.000 0.000 0.315 311 W C -0.199 176.489 176.519 0.283 0.000 1.087 311 W CA -0.893 56.533 57.345 0.135 0.000 1.205 311 W CB 1.646 31.202 29.460 0.159 0.000 1.288 311 W HN -0.036 nan 8.180 nan 0.000 0.504 312 M N 3.263 123.073 119.600 0.351 0.000 2.327 312 M HA 0.285 4.765 4.480 0.000 0.000 0.298 312 M C 0.165 176.458 176.300 -0.012 0.000 1.065 312 M CA -0.766 54.655 55.300 0.202 0.000 0.916 312 M CB 2.081 34.712 32.600 0.053 0.000 1.630 312 M HN 0.456 nan 8.290 nan 0.000 0.442 313 S N 1.754 117.300 115.700 -0.256 0.000 2.624 313 S HA 0.357 4.827 4.470 0.000 0.000 0.263 313 S C 0.851 175.422 174.600 -0.049 0.000 1.287 313 S CA -0.643 57.329 58.200 -0.380 0.000 0.990 313 S CB 0.747 63.723 63.200 -0.375 0.000 0.950 313 S HN 0.620 nan 8.310 nan 0.000 0.561 314 L N 1.295 122.548 121.223 0.049 0.000 2.083 314 L HA 0.006 4.346 4.340 0.000 0.000 0.209 314 L C 2.957 180.012 176.870 0.309 0.000 1.083 314 L CA 2.192 57.166 54.840 0.223 0.000 0.752 314 L CB -1.669 40.575 42.059 0.309 0.000 0.899 314 L HN 0.945 nan 8.230 nan 0.000 0.433 315 A N -0.415 122.520 122.820 0.191 0.000 1.877 315 A HA -0.229 4.091 4.320 0.000 0.000 0.216 315 A C 2.057 179.733 177.584 0.153 0.000 1.186 315 A CA 1.960 54.104 52.037 0.180 0.000 0.620 315 A CB -0.688 18.373 19.000 0.101 0.000 0.822 315 A HN 0.437 nan 8.150 nan 0.000 0.443 316 D N 0.084 120.541 120.400 0.096 0.000 2.123 316 D HA -0.141 4.499 4.640 0.000 0.000 0.196 316 D C 1.982 178.299 176.300 0.029 0.000 0.992 316 D CA 1.203 55.253 54.000 0.083 0.000 0.833 316 D CB -0.370 40.498 40.800 0.114 0.000 0.954 316 D HN 0.463 nan 8.370 nan 0.000 0.455 317 L N -0.233 120.979 121.223 -0.019 0.000 1.994 317 L HA -0.214 4.126 4.340 0.000 0.000 0.208 317 L C 2.581 179.193 176.870 -0.430 0.000 1.071 317 L CA 1.191 55.869 54.840 -0.270 0.000 0.745 317 L CB -0.580 41.299 42.059 -0.300 0.000 0.892 317 L HN 0.033 nan 8.230 nan 0.000 0.431 318 Y N -0.329 119.916 120.300 -0.092 0.000 2.165 318 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 318 Y C 2.629 178.517 175.900 -0.021 0.000 1.155 318 Y CA 1.233 59.352 58.100 0.032 0.000 1.164 318 Y CB -0.631 37.942 38.460 0.188 0.000 0.978 318 Y HN 0.164 nan 8.280 nan 0.000 0.513 319 A N -0.380 122.527 122.820 0.145 0.000 1.978 319 A HA -0.233 4.087 4.320 0.000 0.000 0.220 319 A C 1.735 179.331 177.584 0.018 0.000 1.170 319 A CA 1.865 53.950 52.037 0.081 0.000 0.636 319 A CB -0.430 18.615 19.000 0.075 0.000 0.810 319 A HN 0.573 nan 8.150 nan 0.000 0.448 320 Q N -1.560 118.212 119.800 -0.045 0.000 2.157 320 Q HA 0.122 4.462 4.340 0.000 0.000 0.229 320 Q C 1.013 176.912 176.000 -0.167 0.000 0.827 320 Q CA -0.015 55.744 55.803 -0.073 0.000 1.055 320 Q CB 0.535 29.255 28.738 -0.031 0.000 1.157 320 Q HN 0.820 nan 8.270 nan 0.000 0.482 321 E N 2.224 122.283 120.200 -0.235 0.000 2.172 321 E HA -0.292 4.058 4.350 0.000 0.000 0.213 321 E C 1.416 177.911 176.600 -0.175 0.000 1.051 321 E CA 2.060 58.278 56.400 -0.303 0.000 0.860 321 E CB 0.177 29.807 29.700 -0.117 0.000 0.755 321 E HN 0.521 nan 8.360 nan 0.000 0.462 322 E N -0.747 119.387 120.200 -0.110 0.000 2.494 322 E HA -0.109 4.241 4.350 0.000 0.000 0.193 322 E C 1.201 177.766 176.600 -0.059 0.000 1.074 322 E CA 0.128 56.480 56.400 -0.081 0.000 0.867 322 E CB 0.249 29.906 29.700 -0.071 0.000 0.924 322 E HN 0.245 nan 8.360 nan 0.000 0.502 323 Q N 0.457 120.218 119.800 -0.065 0.000 2.319 323 Q HA 0.262 4.602 4.340 0.000 0.000 0.202 323 Q C 0.472 176.451 176.000 -0.035 0.000 0.896 323 Q CA 0.108 55.890 55.803 -0.035 0.000 0.942 323 Q CB 0.611 29.342 28.738 -0.012 0.000 1.083 323 Q HN 0.423 nan 8.270 nan 0.000 0.510 324 I N 1.340 121.864 120.570 -0.076 0.000 2.416 324 I HA 0.020 4.190 4.170 0.000 0.000 0.288 324 I C 0.111 176.220 176.117 -0.013 0.000 1.051 324 I CA -0.845 60.421 61.300 -0.057 0.000 1.375 324 I CB 0.197 38.118 38.000 -0.132 0.000 1.407 324 I HN -0.017 nan 8.210 nan 0.000 0.516 325 Y N 7.103 127.290 120.300 -0.188 0.000 2.597 325 Y HA -0.021 4.529 4.550 0.000 0.000 0.336 325 Y C 1.221 176.898 175.900 -0.372 0.000 1.216 325 Y CA 0.020 57.947 58.100 -0.289 0.000 1.463 325 Y CB 0.198 38.419 38.460 -0.398 0.000 1.303 325 Y HN 0.762 nan 8.280 nan 0.000 0.576 326 E N 1.257 121.029 120.200 -0.712 0.000 3.439 326 E HA -0.376 3.974 4.350 0.000 0.000 0.385 326 E C 0.161 176.560 176.600 -0.335 0.000 1.557 326 E CA 1.924 57.925 56.400 -0.664 0.000 1.684 326 E CB -0.710 28.376 29.700 -1.024 0.000 1.677 326 E HN 0.840 nan 8.360 nan 0.000 0.455 327 D N -0.081 120.184 120.400 -0.225 0.000 2.463 327 D HA 0.079 4.720 4.640 0.000 0.000 0.224 327 D C 0.736 177.059 176.300 0.038 0.000 1.174 327 D CA 0.227 54.199 54.000 -0.047 0.000 0.829 327 D CB -0.638 40.192 40.800 0.049 0.000 0.993 327 D HN 0.428 nan 8.370 nan 0.000 0.497 328 H N -0.751 118.259 119.070 -0.101 0.000 2.456 328 H HA -0.090 4.466 4.556 0.000 0.000 0.296 328 H C 1.025 176.357 175.328 0.006 0.000 1.079 328 H CA 0.585 56.585 56.048 -0.079 0.000 1.322 328 H CB 0.117 29.867 29.762 -0.021 0.000 1.388 328 H HN 0.106 nan 8.280 nan 0.000 0.538 329 F N 1.937 121.863 119.950 -0.041 0.000 2.259 329 F HA -0.127 4.400 4.527 0.000 0.000 0.298 329 F C 2.283 178.021 175.800 -0.103 0.000 1.088 329 F CA 1.173 59.112 58.000 -0.102 0.000 1.358 329 F CB -0.284 38.631 39.000 -0.143 0.000 1.040 329 F HN 0.019 nan 8.300 nan 0.000 0.505 330 Q N 0.335 120.109 119.800 -0.043 0.000 2.079 330 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 330 Q C 2.298 178.147 176.000 -0.252 0.000 0.974 330 Q CA 1.842 57.581 55.803 -0.107 0.000 0.840 330 Q CB -0.282 28.492 28.738 0.059 0.000 0.898 330 Q HN 0.481 nan 8.270 nan 0.000 0.430 331 I N -0.298 120.000 120.570 -0.453 0.000 2.179 331 I HA -0.299 3.871 4.170 0.000 0.000 0.242 331 I C 1.918 177.900 176.117 -0.225 0.000 1.088 331 I CA 1.121 61.989 61.300 -0.721 0.000 1.357 331 I CB -0.350 37.183 38.000 -0.779 0.000 1.051 331 I HN 0.221 nan 8.210 nan 0.000 0.409 332 I N 0.429 120.956 120.570 -0.071 0.000 2.151 332 I HA -0.360 3.810 4.170 0.000 0.000 0.243 332 I C 2.641 178.731 176.117 -0.045 0.000 1.080 332 I CA 1.653 62.973 61.300 0.032 0.000 1.339 332 I CB -0.481 37.591 38.000 0.119 0.000 1.039 332 I HN 0.305 nan 8.210 nan 0.000 0.409 333 Q N -0.568 119.143 119.800 -0.147 0.000 2.124 333 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 333 Q C 2.126 178.035 176.000 -0.151 0.000 0.977 333 Q CA 1.862 57.561 55.803 -0.173 0.000 0.850 333 Q CB -0.346 28.235 28.738 -0.263 0.000 0.901 333 Q HN 0.587 nan 8.270 nan 0.000 0.429 334 H N -0.317 118.580 119.070 -0.288 0.000 2.319 334 H HA -0.165 4.391 4.556 0.000 0.000 0.299 334 H C 1.313 176.343 175.328 -0.496 0.000 1.092 334 H CA 1.925 57.720 56.048 -0.421 0.000 1.302 334 H CB -0.056 29.378 29.762 -0.547 0.000 1.373 334 H HN 0.170 nan 8.280 nan 0.000 0.497 335 F N -0.690 119.111 119.950 -0.247 0.000 2.367 335 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 335 F C 2.518 178.058 175.800 -0.433 0.000 1.094 335 F CA 0.598 58.283 58.000 -0.524 0.000 1.409 335 F CB -0.505 37.865 39.000 -1.051 0.000 1.064 335 F HN 0.045 nan 8.300 nan 0.000 0.528 336 V N -0.060 119.784 119.914 -0.117 0.000 2.469 336 V HA -0.288 3.832 4.120 0.000 0.000 0.251 336 V C 2.449 178.510 176.094 -0.055 0.000 1.064 336 V CA 2.058 64.335 62.300 -0.039 0.000 1.066 336 V CB -1.111 30.714 31.823 0.003 0.000 0.667 336 V HN 0.523 nan 8.190 nan 0.000 0.461 337 S N -0.593 115.021 115.700 -0.144 0.000 2.461 337 S HA -0.126 4.344 4.470 0.000 0.000 0.228 337 S C 1.844 176.365 174.600 -0.132 0.000 1.005 337 S CA 0.791 58.901 58.200 -0.150 0.000 0.942 337 S CB -0.217 62.851 63.200 -0.220 0.000 0.776 337 S HN 0.416 nan 8.310 nan 0.000 0.514 338 K N 0.709 121.029 120.400 -0.132 0.000 2.296 338 K HA 0.349 4.669 4.320 0.000 0.000 0.200 338 K C 0.324 176.973 176.600 0.081 0.000 1.048 338 K CA 0.219 56.494 56.287 -0.019 0.000 0.966 338 K CB 0.019 32.563 32.500 0.074 0.000 0.754 338 K HN 0.376 nan 8.250 nan 0.000 0.466 339 V N 0.000 119.967 119.914 0.088 0.000 2.409 339 V HA 0.000 4.120 4.120 0.000 0.000 0.244 339 V CA 0.000 62.375 62.300 0.124 0.000 1.235 339 V CB 0.000 31.954 31.823 0.218 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556