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 2c1w_1_A DATA FIRST_RESID 6 DATA SEQUENCE GQLNHELSKL FNELWDADQN RMKSGKDYRI SLQGKAGYVX XXXXXXXXSA DATA SEQUENCE SFPLFQFVDE EKLKSRKTFA TFISLLDNYE MDTGVAEVVT PEEIAENNNF DATA SEQUENCE LDAILETKVM KMAHDYLVRK NQAKPTRNDF KVQLYNIWFQ LYSRXXGSRP DATA SEQUENCE DSCGFEHVFV GESKRGQEMM GLHNWVQFYL QEKRKNIDYK GYVARQNKSR DATA SEQUENCE PDEDDQVLNL QFNWKEMVKP VGSSFIGVSP EFEFALYTIV FLASQEKMSR DATA SEQUENCE EVVRLEEYEL QIVVNRHGRY IGTAYPVLLS TNNP 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 6 G C 0.000 174.903 174.900 0.006 0.000 0.946 6 G CA 0.000 45.103 45.100 0.005 0.000 0.502 7 Q N 0.391 120.196 119.800 0.008 0.000 2.256 7 Q HA 0.499 4.841 4.340 0.003 0.000 0.232 7 Q C -0.345 175.646 176.000 -0.016 0.000 0.965 7 Q CA -0.737 55.073 55.803 0.012 0.000 0.908 7 Q CB 2.005 30.765 28.738 0.036 0.000 1.209 7 Q HN 0.408 nan 8.270 nan 0.000 0.489 8 L N 2.841 124.056 121.223 -0.012 0.000 2.559 8 L HA -0.010 4.332 4.340 0.003 0.000 0.274 8 L C 0.094 176.863 176.870 -0.169 0.000 1.205 8 L CA 0.486 55.296 54.840 -0.050 0.000 0.907 8 L CB -0.048 42.003 42.059 -0.012 0.000 1.153 8 L HN 0.436 nan 8.230 nan 0.000 0.490 9 N N 4.527 123.052 118.700 -0.291 0.000 2.605 9 N HA 0.000 4.742 4.740 0.003 0.000 0.258 9 N C 1.143 176.299 175.510 -0.590 0.000 1.156 9 N CA 0.005 52.657 53.050 -0.663 0.000 1.008 9 N CB 0.100 38.339 38.487 -0.414 0.000 1.354 9 N HN 0.811 nan 8.380 nan 0.000 0.509 10 H N 3.188 122.232 119.070 -0.043 0.000 2.322 10 H HA -0.350 4.208 4.556 0.003 0.000 0.266 10 H C 1.091 176.378 175.328 -0.070 0.000 1.106 10 H CA 2.481 58.503 56.048 -0.043 0.000 1.253 10 H CB -0.732 29.015 29.762 -0.025 0.000 1.538 10 H HN 0.667 nan 8.280 nan 0.000 0.656 11 E N 1.541 121.856 120.200 0.192 0.000 2.118 11 E HA -0.099 4.253 4.350 0.003 0.000 0.195 11 E C 2.602 179.098 176.600 -0.173 0.000 0.992 11 E CA 1.642 58.088 56.400 0.076 0.000 0.804 11 E CB -0.388 29.432 29.700 0.199 0.000 0.741 11 E HN 0.499 nan 8.360 nan 0.000 0.458 12 L N 1.354 122.365 121.223 -0.354 0.000 2.209 12 L HA -0.040 4.302 4.340 0.003 0.000 0.207 12 L C 2.478 178.900 176.870 -0.747 0.000 1.094 12 L CA 1.076 55.441 54.840 -0.793 0.000 0.790 12 L CB -0.394 41.143 42.059 -0.871 0.000 0.932 12 L HN 0.245 nan 8.230 nan 0.000 0.447 13 S N 0.033 115.533 115.700 -0.333 0.000 2.419 13 S HA -0.225 4.247 4.470 0.003 0.000 0.233 13 S C 1.850 176.417 174.600 -0.055 0.000 1.016 13 S CA 1.270 59.400 58.200 -0.117 0.000 0.974 13 S CB -0.226 62.944 63.200 -0.051 0.000 0.786 13 S HN 0.423 nan 8.310 nan 0.000 0.492 14 K N 1.203 121.549 120.400 -0.089 0.000 2.021 14 K HA 0.035 4.357 4.320 0.003 0.000 0.205 14 K C 2.235 178.828 176.600 -0.012 0.000 1.047 14 K CA 1.018 57.291 56.287 -0.023 0.000 0.943 14 K CB -0.384 32.112 32.500 -0.007 0.000 0.725 14 K HN 0.298 nan 8.250 nan 0.000 0.439 15 L N 1.013 122.167 121.223 -0.115 0.000 2.046 15 L HA -0.078 4.264 4.340 0.003 0.000 0.208 15 L C 1.928 178.875 176.870 0.128 0.000 1.077 15 L CA 1.675 56.467 54.840 -0.081 0.000 0.747 15 L CB -0.511 41.334 42.059 -0.357 0.000 0.896 15 L HN 0.280 nan 8.230 nan 0.000 0.432 16 F N -0.184 119.738 119.950 -0.048 0.000 2.084 16 F HA -0.228 4.301 4.527 0.004 0.000 0.296 16 F C 2.288 178.192 175.800 0.173 0.000 1.111 16 F CA 1.080 59.086 58.000 0.010 0.000 1.224 16 F CB -0.596 38.424 39.000 0.033 0.000 0.991 16 F HN 0.215 nan 8.300 nan 0.000 0.471 17 N N 0.359 119.259 118.700 0.332 0.000 2.096 17 N HA -0.254 4.488 4.740 0.003 0.000 0.195 17 N C 1.445 177.133 175.510 0.295 0.000 1.017 17 N CA 1.945 55.147 53.050 0.254 0.000 0.870 17 N CB -0.221 38.334 38.487 0.113 0.000 1.024 17 N HN 0.371 nan 8.380 nan 0.000 0.434 18 E N 0.292 120.627 120.200 0.225 0.000 2.077 18 E HA -0.144 4.208 4.350 0.003 0.000 0.193 18 E C 1.953 178.693 176.600 0.234 0.000 0.989 18 E CA 0.836 57.353 56.400 0.195 0.000 0.800 18 E CB -0.109 29.672 29.700 0.134 0.000 0.746 18 E HN 0.391 nan 8.360 nan 0.000 0.452 19 L N 0.315 121.688 121.223 0.249 0.000 2.131 19 L HA -0.158 4.184 4.340 0.003 0.000 0.210 19 L C 2.460 179.608 176.870 0.463 0.000 1.092 19 L CA 0.785 55.750 54.840 0.209 0.000 0.759 19 L CB -0.530 41.487 42.059 -0.071 0.000 0.903 19 L HN 0.421 nan 8.230 nan 0.000 0.435 20 W N 2.004 123.584 121.300 0.467 0.000 2.355 20 W HA -0.203 4.460 4.660 0.006 0.000 0.309 20 W C 1.967 178.578 176.519 0.153 0.000 1.206 20 W CA 1.747 59.310 57.345 0.363 0.000 1.284 20 W CB -0.165 29.445 29.460 0.250 0.000 1.145 20 W HN 0.261 nan 8.180 nan 0.000 0.502 21 D N 0.523 121.178 120.400 0.425 0.000 2.149 21 D HA -0.127 4.515 4.640 0.003 0.000 0.198 21 D C 1.990 178.368 176.300 0.130 0.000 0.990 21 D CA 1.849 55.998 54.000 0.249 0.000 0.839 21 D CB -0.649 40.278 40.800 0.213 0.000 0.948 21 D HN 0.142 nan 8.370 nan 0.000 0.460 22 A N 0.266 123.168 122.820 0.138 0.000 2.278 22 A HA -0.017 4.305 4.320 0.003 0.000 0.212 22 A C 0.771 178.388 177.584 0.054 0.000 1.213 22 A CA -0.123 51.966 52.037 0.086 0.000 0.840 22 A CB 0.047 19.102 19.000 0.091 0.000 0.866 22 A HN -0.126 nan 8.150 nan 0.000 0.489 23 D N 0.999 121.413 120.400 0.025 0.000 2.767 23 D HA 0.059 4.701 4.640 0.003 0.000 0.231 23 D C 1.361 177.627 176.300 -0.058 0.000 1.105 23 D CA 0.008 53.990 54.000 -0.030 0.000 1.024 23 D CB 0.065 40.760 40.800 -0.176 0.000 1.123 23 D HN 0.364 nan 8.370 nan 0.000 0.470 24 Q N 0.642 120.430 119.800 -0.020 0.000 2.156 24 Q HA -0.235 4.107 4.340 0.003 0.000 0.211 24 Q C 0.881 176.878 176.000 -0.005 0.000 0.995 24 Q CA 1.346 57.142 55.803 -0.013 0.000 0.877 24 Q CB -0.440 28.295 28.738 -0.004 0.000 0.920 24 Q HN 0.556 nan 8.270 nan 0.000 0.416 25 N N -0.275 118.427 118.700 0.004 0.000 2.398 25 N HA 0.067 4.809 4.740 0.003 0.000 0.188 25 N C 0.651 176.262 175.510 0.168 0.000 1.122 25 N CA 0.395 53.491 53.050 0.076 0.000 0.866 25 N CB 0.381 38.894 38.487 0.043 0.000 0.970 25 N HN 0.145 nan 8.380 nan 0.000 0.462 26 R N -0.906 119.618 120.500 0.039 0.000 1.181 26 R HA -0.162 4.180 4.340 0.003 0.000 0.009 26 R C -0.858 175.422 176.300 -0.034 0.000 0.962 26 R CA 1.131 57.222 56.100 -0.015 0.000 1.987 26 R CB -1.162 29.146 30.300 0.014 0.000 0.115 26 R HN 0.039 nan 8.270 nan 0.000 0.733 27 M N 2.928 122.563 119.600 0.059 0.000 2.207 27 M HA -0.065 4.417 4.480 0.003 0.000 0.392 27 M C -0.210 176.084 176.300 -0.010 0.000 1.286 27 M CA 1.353 56.641 55.300 -0.020 0.000 0.828 27 M CB -0.135 32.424 32.600 -0.069 0.000 1.903 27 M HN 0.126 nan 8.290 nan 0.000 0.499 28 K N 2.083 122.452 120.400 -0.051 0.000 2.182 28 K HA 0.281 4.603 4.320 0.003 0.000 0.262 28 K C -0.198 176.155 176.600 -0.411 0.000 0.957 28 K CA -0.442 55.763 56.287 -0.136 0.000 0.842 28 K CB 1.856 34.289 32.500 -0.113 0.000 1.099 28 K HN 0.662 nan 8.250 nan 0.000 0.438 29 S N 1.491 116.853 115.700 -0.563 0.000 2.429 29 S HA 0.380 4.852 4.470 0.003 0.000 0.292 29 S C 0.777 175.074 174.600 -0.504 0.000 1.183 29 S CA 1.014 58.628 58.200 -0.976 0.000 1.088 29 S CB -0.573 62.304 63.200 -0.538 0.000 1.018 29 S HN 0.849 nan 8.310 nan 0.000 0.511 30 G N 5.498 114.020 108.800 -0.463 0.000 1.828 30 G HA2 -0.159 3.803 3.960 0.003 0.000 0.128 30 G HA3 -0.159 3.803 3.960 0.003 0.000 0.128 30 G C 0.739 175.612 174.900 -0.045 0.000 2.299 30 G CA 0.010 44.996 45.100 -0.189 0.000 1.389 30 G HN 0.550 nan 8.290 nan 0.000 0.437 31 K N 0.585 120.962 120.400 -0.040 0.000 2.097 31 K HA 0.046 4.368 4.320 0.003 0.000 0.205 31 K C 1.554 178.280 176.600 0.210 0.000 1.050 31 K CA 1.681 58.005 56.287 0.063 0.000 0.938 31 K CB -0.043 32.460 32.500 0.006 0.000 0.718 31 K HN 0.327 nan 8.250 nan 0.000 0.442 32 D N -1.090 119.320 120.400 0.016 0.000 2.338 32 D HA 0.010 4.652 4.640 0.003 0.000 0.208 32 D C 0.018 176.155 176.300 -0.272 0.000 0.997 32 D CA 0.679 54.636 54.000 -0.072 0.000 0.880 32 D CB 0.421 41.173 40.800 -0.081 0.000 0.980 32 D HN 0.202 nan 8.370 nan 0.000 0.509 33 Y N -1.433 118.717 120.300 -0.250 0.000 2.592 33 Y HA 0.606 5.157 4.550 0.002 0.000 0.334 33 Y C -1.211 174.695 175.900 0.010 0.000 1.136 33 Y CA -1.455 56.444 58.100 -0.335 0.000 1.042 33 Y CB 1.151 39.443 38.460 -0.281 0.000 1.325 33 Y HN -0.380 nan 8.280 nan 0.000 0.457 34 R N 3.850 124.516 120.500 0.276 0.000 2.513 34 R HA 0.739 5.081 4.340 0.003 0.000 0.301 34 R C -1.318 175.113 176.300 0.219 0.000 0.968 34 R CA -0.909 55.305 56.100 0.190 0.000 0.872 34 R CB 1.479 31.909 30.300 0.218 0.000 1.177 34 R HN 0.913 nan 8.270 nan 0.000 0.444 35 I N -0.389 120.248 120.570 0.111 0.000 2.607 35 I HA 0.533 4.705 4.170 0.003 0.000 0.305 35 I C -0.383 175.690 176.117 -0.073 0.000 0.995 35 I CA -0.558 60.702 61.300 -0.067 0.000 1.148 35 I CB 2.283 40.123 38.000 -0.267 0.000 1.323 35 I HN 0.363 nan 8.210 nan 0.000 0.461 36 S N 4.789 120.424 115.700 -0.107 0.000 2.601 36 S HA 0.486 4.958 4.470 0.003 0.000 0.312 36 S C 0.677 175.286 174.600 0.015 0.000 1.107 36 S CA -0.726 57.454 58.200 -0.033 0.000 1.129 36 S CB 0.474 63.668 63.200 -0.010 0.000 0.982 36 S HN 0.772 nan 8.310 nan 0.000 0.469 37 L N 3.977 125.244 121.223 0.074 0.000 2.093 37 L HA -0.117 4.225 4.340 0.003 0.000 0.208 37 L C 2.005 179.136 176.870 0.436 0.000 1.085 37 L CA 1.206 56.199 54.840 0.256 0.000 0.755 37 L CB -0.424 41.726 42.059 0.153 0.000 0.904 37 L HN 0.796 nan 8.230 nan 0.000 0.435 38 Q N -1.581 118.391 119.800 0.286 0.000 1.970 38 Q HA -0.262 4.080 4.340 0.003 0.000 0.173 38 Q C 0.636 176.770 176.000 0.223 0.000 2.933 38 Q CA 1.452 57.405 55.803 0.250 0.000 0.186 38 Q CB -1.523 27.394 28.738 0.299 0.000 0.204 38 Q HN 0.597 nan 8.270 nan 0.000 0.365 39 G N -0.575 108.345 108.800 0.200 0.000 2.506 39 G HA2 0.530 4.492 3.960 0.003 0.000 0.292 39 G HA3 0.530 4.492 3.960 0.003 0.000 0.292 39 G C -1.955 172.602 174.900 -0.571 0.000 1.425 39 G CA -0.786 44.262 45.100 -0.086 0.000 0.788 39 G HN -0.019 nan 8.290 nan 0.000 0.490 40 K N 0.232 120.173 120.400 -0.764 0.000 2.218 40 K HA 0.650 4.972 4.320 0.003 0.000 0.276 40 K C 0.358 176.593 176.600 -0.609 0.000 1.022 40 K CA 0.065 55.742 56.287 -1.017 0.000 0.946 40 K CB 1.647 33.381 32.500 -1.277 0.000 1.000 40 K HN 0.748 nan 8.250 nan 0.000 0.468 41 A N 2.285 124.855 122.820 -0.417 0.000 2.396 41 A HA 0.493 4.815 4.320 0.003 0.000 0.279 41 A C 1.300 178.819 177.584 -0.109 0.000 1.165 41 A CA 0.550 52.457 52.037 -0.216 0.000 0.824 41 A CB -1.009 17.929 19.000 -0.104 0.000 1.100 41 A HN 0.837 nan 8.150 nan 0.000 0.516 42 G N 2.274 111.003 108.800 -0.118 0.000 5.155 42 G HA2 -0.345 3.617 3.960 0.003 0.000 0.239 42 G HA3 -0.345 3.617 3.960 0.003 0.000 0.239 42 G C 0.459 175.340 174.900 -0.032 0.000 1.409 42 G CA 0.844 45.926 45.100 -0.031 0.000 0.927 42 G HN 2.020 nan 8.290 nan 0.000 0.710 43 Y N 1.121 121.378 120.300 -0.071 0.000 2.330 43 Y HA 0.669 5.221 4.550 0.003 0.000 0.341 43 Y C 0.843 176.710 175.900 -0.054 0.000 1.278 43 Y CA -0.812 57.258 58.100 -0.051 0.000 1.453 43 Y CB 0.568 39.005 38.460 -0.037 0.000 1.342 43 Y HN 0.417 nan 8.280 nan 0.000 0.590 55 A N 2.077 124.896 122.820 -0.003 0.000 2.561 55 A HA 0.577 4.899 4.320 0.003 0.000 0.234 55 A C 1.157 178.799 177.584 0.097 0.000 1.055 55 A CA 0.999 53.096 52.037 0.100 0.000 0.756 55 A CB 0.355 19.352 19.000 -0.006 0.000 0.986 55 A HN 0.937 nan 8.150 nan 0.000 0.505 56 S N 0.915 116.715 115.700 0.167 0.000 4.193 56 S HA 0.299 4.771 4.470 0.003 0.000 0.211 56 S C 0.150 174.746 174.600 -0.007 0.000 1.162 56 S CA -0.280 57.922 58.200 0.004 0.000 1.039 56 S CB -0.576 62.565 63.200 -0.098 0.000 1.371 56 S HN 0.544 nan 8.310 nan 0.000 0.550 57 F N 4.278 124.313 119.950 0.141 0.000 2.650 57 F HA 0.247 4.775 4.527 0.003 0.000 0.355 57 F C -1.792 174.133 175.800 0.209 0.000 1.163 57 F CA -1.010 57.083 58.000 0.154 0.000 1.374 57 F CB -0.287 38.793 39.000 0.133 0.000 1.065 57 F HN 0.183 nan 8.300 nan 0.000 0.616 58 P HA -0.081 nan 4.420 nan 0.000 0.268 58 P C 0.707 178.140 177.300 0.221 0.000 1.208 58 P CA -0.194 63.104 63.100 0.329 0.000 0.777 58 P CB 0.710 32.607 31.700 0.328 0.000 0.875 59 L N 2.634 123.871 121.223 0.023 0.000 2.042 59 L HA -0.023 4.319 4.340 0.003 0.000 0.210 59 L C 0.776 177.463 176.870 -0.304 0.000 1.076 59 L CA 1.726 56.283 54.840 -0.472 0.000 0.749 59 L CB -0.939 40.564 42.059 -0.926 0.000 0.893 59 L HN 0.158 nan 8.230 nan 0.000 0.432 60 F N 0.500 120.509 119.950 0.099 0.000 2.351 60 F HA 0.226 4.756 4.527 0.005 0.000 0.362 60 F C 1.399 177.301 175.800 0.171 0.000 1.131 60 F CA -0.144 57.929 58.000 0.122 0.000 1.187 60 F CB 0.562 39.684 39.000 0.204 0.000 1.434 60 F HN 0.219 nan 8.300 nan 0.000 0.553 61 Q N 2.772 122.730 119.800 0.263 0.000 2.224 61 Q HA -0.024 4.318 4.340 0.003 0.000 0.203 61 Q C -0.234 175.975 176.000 0.349 0.000 0.970 61 Q CA 1.467 57.419 55.803 0.249 0.000 0.865 61 Q CB 0.232 29.049 28.738 0.132 0.000 0.922 61 Q HN 0.435 nan 8.270 nan 0.000 0.445 62 F N -0.868 119.186 119.950 0.172 0.000 2.665 62 F HA 0.601 5.128 4.527 0.001 0.000 0.308 62 F C -2.213 173.645 175.800 0.096 0.000 1.112 62 F CA -1.284 56.786 58.000 0.116 0.000 0.972 62 F CB 1.769 40.806 39.000 0.062 0.000 1.295 62 F HN -0.186 nan 8.300 nan 0.000 0.440 63 V N 4.245 123.630 119.914 -0.880 0.000 2.752 63 V HA 0.330 4.452 4.120 0.003 0.000 0.302 63 V C -1.385 174.149 176.094 -0.934 0.000 1.133 63 V CA -0.596 61.056 62.300 -1.081 0.000 0.919 63 V CB 1.590 32.906 31.823 -0.845 0.000 1.026 63 V HN 0.875 nan 8.190 nan 0.000 0.429 64 D N 5.023 124.909 120.400 -0.857 0.000 2.422 64 D HA -0.000 4.642 4.640 0.003 0.000 0.283 64 D C 1.296 177.506 176.300 -0.150 0.000 1.428 64 D CA 0.509 54.366 54.000 -0.239 0.000 1.117 64 D CB 0.884 41.630 40.800 -0.089 0.000 1.120 64 D HN 0.681 nan 8.370 nan 0.000 0.543 65 E N 2.896 123.066 120.200 -0.050 0.000 2.118 65 E HA -0.242 4.110 4.350 0.003 0.000 0.195 65 E C 1.679 178.282 176.600 0.004 0.000 0.992 65 E CA 1.096 57.494 56.400 -0.003 0.000 0.804 65 E CB 0.130 29.870 29.700 0.067 0.000 0.741 65 E HN 0.786 nan 8.360 nan 0.000 0.458 66 E N 1.406 121.616 120.200 0.017 0.000 2.072 66 E HA -0.164 4.188 4.350 0.003 0.000 0.191 66 E C 1.861 178.462 176.600 0.003 0.000 0.985 66 E CA 1.175 57.586 56.400 0.020 0.000 0.801 66 E CB -0.178 29.540 29.700 0.030 0.000 0.750 66 E HN 0.066 nan 8.360 nan 0.000 0.452 67 K N 0.549 120.934 120.400 -0.026 0.000 2.097 67 K HA -0.060 4.262 4.320 0.003 0.000 0.206 67 K C 2.250 178.809 176.600 -0.069 0.000 1.049 67 K CA 1.406 57.663 56.287 -0.049 0.000 0.933 67 K CB -0.167 32.278 32.500 -0.092 0.000 0.717 67 K HN 0.204 nan 8.250 nan 0.000 0.442 68 L N 0.943 122.099 121.223 -0.112 0.000 2.056 68 L HA -0.110 4.231 4.340 0.003 0.000 0.207 68 L C 1.776 178.678 176.870 0.053 0.000 1.078 68 L CA 0.945 55.749 54.840 -0.060 0.000 0.749 68 L CB -0.210 41.803 42.059 -0.077 0.000 0.901 68 L HN 0.083 nan 8.230 nan 0.000 0.433 69 K N 1.075 121.495 120.400 0.033 0.000 3.000 69 K HA 0.092 4.414 4.320 0.003 0.000 0.265 69 K C -0.309 176.319 176.600 0.047 0.000 1.260 69 K CA 0.035 56.349 56.287 0.046 0.000 1.209 69 K CB -0.135 32.388 32.500 0.038 0.000 1.484 69 K HN 0.197 nan 8.250 nan 0.000 0.283 70 S N 0.252 115.991 115.700 0.065 0.000 3.849 70 S HA -0.280 4.192 4.470 0.003 0.000 0.654 70 S C 0.530 175.160 174.600 0.051 0.000 1.808 70 S CA 0.820 59.055 58.200 0.060 0.000 1.951 70 S CB -0.359 62.865 63.200 0.040 0.000 0.330 70 S HN 1.008 nan 8.310 nan 0.000 1.627 71 R N -0.612 119.913 120.500 0.041 0.000 3.177 71 R HA -0.224 4.118 4.340 0.003 0.000 0.315 71 R C -0.385 175.946 176.300 0.052 0.000 0.603 71 R CA 2.014 58.136 56.100 0.036 0.000 1.571 71 R CB -1.474 28.844 30.300 0.030 0.000 1.574 71 R HN 0.618 nan 8.270 nan 0.000 0.440 72 K N 0.555 121.012 120.400 0.095 0.000 2.238 72 K HA 0.335 4.657 4.320 0.003 0.000 0.239 72 K C 0.704 177.380 176.600 0.125 0.000 0.987 72 K CA -0.067 56.314 56.287 0.156 0.000 0.857 72 K CB 1.666 34.362 32.500 0.327 0.000 1.154 72 K HN 0.281 nan 8.250 nan 0.000 0.439 73 T N -1.400 113.156 114.554 0.003 0.000 3.139 73 T HA -0.073 4.279 4.350 0.003 0.000 0.267 73 T C 1.334 175.951 174.700 -0.138 0.000 1.164 73 T CA 0.965 62.962 62.100 -0.171 0.000 1.075 73 T CB -0.399 68.221 68.868 -0.414 0.000 0.904 73 T HN 0.393 nan 8.240 nan 0.000 0.540 74 F N 1.927 121.881 119.950 0.006 0.000 2.234 74 F HA 0.192 4.719 4.527 -0.000 0.000 0.299 74 F C 2.796 178.681 175.800 0.143 0.000 1.087 74 F CA 0.547 58.590 58.000 0.071 0.000 1.340 74 F CB -0.761 38.243 39.000 0.006 0.000 1.031 74 F HN 0.256 nan 8.300 nan 0.000 0.500 75 A N 0.552 123.530 122.820 0.263 0.000 1.851 75 A HA -0.249 4.073 4.320 0.003 0.000 0.216 75 A C 2.360 180.038 177.584 0.156 0.000 1.195 75 A CA 2.734 54.872 52.037 0.168 0.000 0.622 75 A CB -1.519 17.545 19.000 0.107 0.000 0.831 75 A HN 0.414 nan 8.150 nan 0.000 0.444 76 T N -2.985 111.662 114.554 0.155 0.000 2.720 76 T HA -0.214 4.138 4.350 0.003 0.000 0.268 76 T C 1.726 176.601 174.700 0.292 0.000 1.037 76 T CA 1.621 63.831 62.100 0.183 0.000 1.144 76 T CB -0.637 68.329 68.868 0.162 0.000 0.864 76 T HN 0.290 nan 8.240 nan 0.000 0.444 77 F N 2.042 122.159 119.950 0.278 0.000 2.065 77 F HA -0.004 4.523 4.527 0.001 0.000 0.298 77 F C 2.121 177.970 175.800 0.082 0.000 1.112 77 F CA 1.074 59.176 58.000 0.170 0.000 1.212 77 F CB -0.434 38.659 39.000 0.155 0.000 0.975 77 F HN 0.107 nan 8.300 nan 0.000 0.476 78 I N -1.004 119.662 120.570 0.160 0.000 2.394 78 I HA -0.282 3.890 4.170 0.003 0.000 0.251 78 I C 2.370 178.478 176.117 -0.015 0.000 1.136 78 I CA 1.228 62.552 61.300 0.041 0.000 1.425 78 I CB -0.588 37.478 38.000 0.110 0.000 1.079 78 I HN 0.042 nan 8.210 nan 0.000 0.425 79 S N 0.746 116.449 115.700 0.004 0.000 2.399 79 S HA -0.094 4.378 4.470 0.003 0.000 0.231 79 S C 1.957 176.518 174.600 -0.065 0.000 1.022 79 S CA 1.153 59.338 58.200 -0.025 0.000 0.983 79 S CB -0.185 63.005 63.200 -0.017 0.000 0.803 79 S HN 0.350 nan 8.310 nan 0.000 0.480 80 L N 0.579 121.727 121.223 -0.125 0.000 2.095 80 L HA 0.018 4.360 4.340 0.003 0.000 0.204 80 L C 2.159 179.088 176.870 0.098 0.000 1.080 80 L CA 0.736 55.484 54.840 -0.154 0.000 0.759 80 L CB -0.402 41.311 42.059 -0.576 0.000 0.914 80 L HN 0.277 nan 8.230 nan 0.000 0.439 81 L N -0.245 120.973 121.223 -0.007 0.000 2.012 81 L HA -0.269 4.073 4.340 0.003 0.000 0.210 81 L C 2.206 179.136 176.870 0.101 0.000 1.073 81 L CA 1.333 56.194 54.840 0.035 0.000 0.748 81 L CB -0.635 41.340 42.059 -0.141 0.000 0.891 81 L HN 0.293 nan 8.230 nan 0.000 0.431 82 D N -0.533 119.889 120.400 0.037 0.000 2.182 82 D HA -0.218 4.424 4.640 0.003 0.000 0.201 82 D C 1.872 178.191 176.300 0.032 0.000 0.986 82 D CA 1.015 55.032 54.000 0.028 0.000 0.847 82 D CB -0.516 40.283 40.800 -0.001 0.000 0.942 82 D HN 0.354 nan 8.370 nan 0.000 0.467 83 N N -0.093 118.619 118.700 0.020 0.000 2.104 83 N HA -0.205 4.537 4.740 0.003 0.000 0.190 83 N C 1.343 176.786 175.510 -0.111 0.000 1.024 83 N CA 0.919 53.920 53.050 -0.083 0.000 0.853 83 N CB -0.109 38.267 38.487 -0.185 0.000 1.008 83 N HN 0.225 nan 8.380 nan 0.000 0.424 84 Y N 0.903 121.201 120.300 -0.003 0.000 2.561 84 Y HA 0.103 4.655 4.550 0.002 0.000 0.291 84 Y C 2.432 178.341 175.900 0.016 0.000 1.141 84 Y CA 0.293 58.403 58.100 0.015 0.000 1.303 84 Y CB 0.013 38.499 38.460 0.044 0.000 1.015 84 Y HN 0.054 nan 8.280 nan 0.000 0.547 85 E N 0.335 120.621 120.200 0.144 0.000 2.006 85 E HA -0.154 4.198 4.350 0.003 0.000 0.192 85 E C 2.098 178.729 176.600 0.051 0.000 0.993 85 E CA 1.475 57.929 56.400 0.090 0.000 0.808 85 E CB -0.341 29.395 29.700 0.060 0.000 0.764 85 E HN 0.479 nan 8.360 nan 0.000 0.449 86 M N 0.255 119.866 119.600 0.018 0.000 2.126 86 M HA -0.172 4.310 4.480 0.003 0.000 0.259 86 M C 1.395 177.687 176.300 -0.014 0.000 1.073 86 M CA 2.116 57.413 55.300 -0.005 0.000 1.103 86 M CB -0.366 32.219 32.600 -0.025 0.000 1.284 86 M HN 0.123 nan 8.290 nan 0.000 0.420 87 D N -1.022 119.351 120.400 -0.045 0.000 2.765 87 D HA -0.157 4.485 4.640 0.003 0.000 0.189 87 D C 0.152 176.413 176.300 -0.065 0.000 0.939 87 D CA 1.221 55.186 54.000 -0.059 0.000 0.998 87 D CB -1.736 39.059 40.800 -0.008 0.000 1.044 87 D HN 0.452 nan 8.370 nan 0.000 0.457 88 T N 0.367 114.887 114.554 -0.057 0.000 2.902 88 T HA 0.461 4.813 4.350 0.003 0.000 0.301 88 T C 0.630 175.301 174.700 -0.050 0.000 1.012 88 T CA 1.905 63.980 62.100 -0.041 0.000 1.151 88 T CB 0.429 69.275 68.868 -0.036 0.000 0.946 88 T HN 1.473 nan 8.240 nan 0.000 0.542 89 G N 3.173 111.950 108.800 -0.038 0.000 3.014 89 G HA2 0.042 4.004 3.960 0.003 0.000 0.683 89 G HA3 0.042 4.004 3.960 0.003 0.000 0.683 89 G C -0.415 174.466 174.900 -0.032 0.000 1.271 89 G CA -0.519 44.557 45.100 -0.040 0.000 0.843 89 G HN 1.082 nan 8.290 nan 0.000 0.612 90 V N 2.143 122.041 119.914 -0.025 0.000 3.367 90 V HA 0.354 4.476 4.120 0.003 0.000 0.304 90 V C 1.956 178.036 176.094 -0.023 0.000 1.131 90 V CA 1.753 64.041 62.300 -0.020 0.000 1.233 90 V CB 1.158 32.971 31.823 -0.016 0.000 1.021 90 V HN 2.242 nan 8.190 nan 0.000 0.497 91 A N 2.992 125.802 122.820 -0.017 0.000 2.072 91 A HA 0.057 4.379 4.320 0.003 0.000 0.216 91 A C 1.680 179.253 177.584 -0.018 0.000 1.156 91 A CA 1.001 53.030 52.037 -0.014 0.000 0.701 91 A CB -0.303 18.692 19.000 -0.010 0.000 0.816 91 A HN 0.932 nan 8.150 nan 0.000 0.458 92 E N -0.885 119.304 120.200 -0.018 0.000 2.502 92 E HA 0.123 4.475 4.350 0.003 0.000 0.194 92 E C -0.009 176.585 176.600 -0.010 0.000 1.062 92 E CA -0.022 56.369 56.400 -0.015 0.000 0.867 92 E CB 0.391 30.084 29.700 -0.011 0.000 0.888 92 E HN 0.224 nan 8.360 nan 0.000 0.510 93 V N 1.340 121.244 119.914 -0.017 0.000 2.364 93 V HA 0.181 4.303 4.120 0.003 0.000 0.272 93 V C -0.658 175.422 176.094 -0.024 0.000 1.036 93 V CA -0.637 61.653 62.300 -0.018 0.000 0.880 93 V CB 1.430 33.239 31.823 -0.023 0.000 0.991 93 V HN -0.073 nan 8.190 nan 0.000 0.460 94 V N 8.175 128.085 119.914 -0.007 0.000 2.348 94 V HA 0.526 4.648 4.120 0.003 0.000 0.270 94 V C 0.516 176.600 176.094 -0.016 0.000 1.037 94 V CA 0.153 62.449 62.300 -0.006 0.000 0.872 94 V CB 1.706 33.553 31.823 0.039 0.000 1.002 94 V HN 1.075 nan 8.190 nan 0.000 0.464 95 T N 5.674 120.202 114.554 -0.043 0.000 2.909 95 T HA 0.464 4.816 4.350 0.003 0.000 0.289 95 T C -1.378 173.296 174.700 -0.044 0.000 1.005 95 T CA -1.656 60.417 62.100 -0.045 0.000 1.084 95 T CB 1.411 70.241 68.868 -0.064 0.000 0.975 95 T HN 0.517 nan 8.240 nan 0.000 0.509 96 P HA -0.203 nan 4.420 nan 0.000 0.218 96 P C 1.275 178.544 177.300 -0.052 0.000 1.152 96 P CA 1.268 64.345 63.100 -0.038 0.000 0.857 96 P CB 0.206 31.886 31.700 -0.034 0.000 0.787 97 E N 0.332 120.495 120.200 -0.062 0.000 2.031 97 E HA -0.188 4.164 4.350 0.003 0.000 0.193 97 E C 2.030 178.569 176.600 -0.102 0.000 0.994 97 E CA 1.429 57.783 56.400 -0.076 0.000 0.800 97 E CB -0.664 28.990 29.700 -0.078 0.000 0.752 97 E HN 0.305 nan 8.360 nan 0.000 0.447 98 E N 0.053 120.182 120.200 -0.119 0.000 2.118 98 E HA -0.186 4.166 4.350 0.003 0.000 0.195 98 E C 2.077 178.586 176.600 -0.152 0.000 0.992 98 E CA 1.064 57.367 56.400 -0.162 0.000 0.804 98 E CB -0.149 29.447 29.700 -0.173 0.000 0.741 98 E HN 0.330 nan 8.360 nan 0.000 0.458 99 I N 1.238 121.756 120.570 -0.085 0.000 2.099 99 I HA -0.263 3.909 4.170 0.003 0.000 0.239 99 I C 2.603 178.669 176.117 -0.085 0.000 1.066 99 I CA 1.334 62.606 61.300 -0.047 0.000 1.324 99 I CB -1.348 36.641 38.000 -0.018 0.000 1.037 99 I HN 0.058 nan 8.210 nan 0.000 0.401 100 A N 0.556 123.326 122.820 -0.083 0.000 1.940 100 A HA -0.220 4.102 4.320 0.003 0.000 0.219 100 A C 2.238 179.762 177.584 -0.100 0.000 1.176 100 A CA 1.701 53.691 52.037 -0.078 0.000 0.631 100 A CB -0.680 18.282 19.000 -0.063 0.000 0.814 100 A HN 0.512 nan 8.150 nan 0.000 0.446 101 E N -0.107 120.015 120.200 -0.131 0.000 2.077 101 E HA -0.197 4.155 4.350 0.003 0.000 0.193 101 E C 1.824 178.276 176.600 -0.246 0.000 0.989 101 E CA 1.185 57.488 56.400 -0.161 0.000 0.800 101 E CB -0.215 29.375 29.700 -0.183 0.000 0.746 101 E HN 0.564 nan 8.360 nan 0.000 0.452 102 N N 0.976 119.438 118.700 -0.396 0.000 2.069 102 N HA -0.145 4.597 4.740 0.003 0.000 0.191 102 N C 1.499 176.809 175.510 -0.334 0.000 1.031 102 N CA 0.842 53.435 53.050 -0.760 0.000 0.852 102 N CB -0.492 37.434 38.487 -0.936 0.000 1.018 102 N HN 0.189 nan 8.380 nan 0.000 0.423 103 N N 1.234 119.848 118.700 -0.143 0.000 2.069 103 N HA -0.097 4.645 4.740 0.003 0.000 0.191 103 N C 1.309 176.797 175.510 -0.036 0.000 1.031 103 N CA 0.823 53.845 53.050 -0.046 0.000 0.852 103 N CB -0.350 38.108 38.487 -0.048 0.000 1.018 103 N HN 0.365 nan 8.380 nan 0.000 0.423 104 N N 0.548 119.220 118.700 -0.047 0.000 2.104 104 N HA -0.160 4.582 4.740 0.003 0.000 0.190 104 N C 1.764 177.265 175.510 -0.016 0.000 1.024 104 N CA 0.740 53.770 53.050 -0.033 0.000 0.853 104 N CB -0.428 38.042 38.487 -0.030 0.000 1.008 104 N HN 0.180 nan 8.380 nan 0.000 0.424 105 F N 2.147 122.001 119.950 -0.160 0.000 2.075 105 F HA -0.114 4.414 4.527 0.002 0.000 0.297 105 F C 2.317 178.009 175.800 -0.180 0.000 1.113 105 F CA 1.116 59.018 58.000 -0.163 0.000 1.218 105 F CB -0.458 38.439 39.000 -0.172 0.000 0.984 105 F HN -0.071 nan 8.300 nan 0.000 0.472 106 L N -0.043 121.214 121.223 0.058 0.000 1.990 106 L HA -0.299 4.043 4.340 0.003 0.000 0.213 106 L C 2.303 179.074 176.870 -0.166 0.000 1.072 106 L CA 1.712 56.519 54.840 -0.055 0.000 0.755 106 L CB -0.995 41.122 42.059 0.096 0.000 0.889 106 L HN 0.121 nan 8.230 nan 0.000 0.432 107 D N 0.082 120.421 120.400 -0.102 0.000 2.154 107 D HA -0.256 4.386 4.640 0.003 0.000 0.190 107 D C 2.120 178.329 176.300 -0.151 0.000 1.003 107 D CA 1.865 55.807 54.000 -0.097 0.000 0.849 107 D CB -0.147 40.614 40.800 -0.066 0.000 0.942 107 D HN 0.411 nan 8.370 nan 0.000 0.446 108 A N 1.055 123.741 122.820 -0.223 0.000 1.855 108 A HA -0.127 4.195 4.320 0.003 0.000 0.215 108 A C 2.418 179.800 177.584 -0.337 0.000 1.191 108 A CA 1.711 53.593 52.037 -0.259 0.000 0.613 108 A CB -0.893 17.933 19.000 -0.289 0.000 0.829 108 A HN 0.422 nan 8.150 nan 0.000 0.442 109 I N -2.791 117.450 120.570 -0.548 0.000 2.286 109 I HA -0.149 4.023 4.170 0.003 0.000 0.248 109 I C 1.717 177.666 176.117 -0.279 0.000 1.115 109 I CA 1.167 62.147 61.300 -0.533 0.000 1.392 109 I CB -0.424 37.062 38.000 -0.857 0.000 1.065 109 I HN 0.086 nan 8.210 nan 0.000 0.418 110 L N 1.962 123.062 121.223 -0.205 0.000 2.450 110 L HA -0.112 4.230 4.340 0.003 0.000 0.224 110 L C 2.430 179.283 176.870 -0.028 0.000 1.149 110 L CA 1.541 56.344 54.840 -0.062 0.000 0.816 110 L CB -1.319 40.721 42.059 -0.032 0.000 0.932 110 L HN 0.592 nan 8.230 nan 0.000 0.449 111 E N -2.886 117.275 120.200 -0.065 0.000 2.474 111 E HA 0.054 4.406 4.350 0.003 0.000 0.195 111 E C 0.598 177.178 176.600 -0.033 0.000 1.039 111 E CA -0.096 56.284 56.400 -0.034 0.000 0.881 111 E CB -0.117 29.558 29.700 -0.041 0.000 0.970 111 E HN 0.136 nan 8.360 nan 0.000 0.486 112 T N 1.787 116.308 114.554 -0.054 0.000 2.904 112 T HA 0.059 4.411 4.350 0.003 0.000 0.290 112 T C 0.994 175.688 174.700 -0.011 0.000 1.018 112 T CA -0.333 61.735 62.100 -0.054 0.000 1.075 112 T CB 1.324 70.124 68.868 -0.113 0.000 0.986 112 T HN 0.295 nan 8.240 nan 0.000 0.523 113 K N 2.647 123.047 120.400 -0.001 0.000 2.167 113 K HA 0.001 4.322 4.320 0.003 0.000 0.203 113 K C 1.841 178.462 176.600 0.035 0.000 1.052 113 K CA 0.896 57.197 56.287 0.023 0.000 0.956 113 K CB -0.347 32.168 32.500 0.025 0.000 0.735 113 K HN 0.333 nan 8.250 nan 0.000 0.451 114 V N 1.823 121.749 119.914 0.019 0.000 2.252 114 V HA -0.275 3.847 4.120 0.003 0.000 0.249 114 V C 2.581 178.697 176.094 0.036 0.000 1.056 114 V CA 1.899 64.209 62.300 0.017 0.000 1.022 114 V CB -0.414 31.401 31.823 -0.014 0.000 0.641 114 V HN 0.424 nan 8.190 nan 0.000 0.445 115 M N -0.789 118.831 119.600 0.034 0.000 2.229 115 M HA -0.128 4.354 4.480 0.003 0.000 0.264 115 M C 2.124 178.531 176.300 0.178 0.000 1.063 115 M CA 1.609 56.974 55.300 0.109 0.000 1.114 115 M CB -1.070 31.564 32.600 0.057 0.000 1.387 115 M HN 0.330 nan 8.290 nan 0.000 0.420 116 K N -0.452 120.023 120.400 0.125 0.000 2.097 116 K HA -0.054 4.268 4.320 0.003 0.000 0.205 116 K C 2.036 178.709 176.600 0.122 0.000 1.050 116 K CA 1.114 57.484 56.287 0.140 0.000 0.938 116 K CB -0.043 32.510 32.500 0.088 0.000 0.718 116 K HN 0.231 nan 8.250 nan 0.000 0.442 117 M N 0.216 119.878 119.600 0.103 0.000 2.059 117 M HA -0.190 4.292 4.480 0.003 0.000 0.259 117 M C 2.371 178.760 176.300 0.149 0.000 1.072 117 M CA 1.792 57.154 55.300 0.104 0.000 1.117 117 M CB -0.318 32.334 32.600 0.087 0.000 1.320 117 M HN 0.230 nan 8.290 nan 0.000 0.408 118 A N -0.705 122.214 122.820 0.165 0.000 1.903 118 A HA -0.296 4.026 4.320 0.003 0.000 0.219 118 A C 1.901 179.659 177.584 0.290 0.000 1.191 118 A CA 2.276 54.454 52.037 0.236 0.000 0.638 118 A CB -1.549 17.599 19.000 0.246 0.000 0.823 118 A HN 0.686 nan 8.150 nan 0.000 0.451 119 H N -0.631 118.475 119.070 0.060 0.000 2.251 119 H HA -0.203 4.355 4.556 0.003 0.000 0.294 119 H C 1.852 177.085 175.328 -0.158 0.000 1.078 119 H CA 1.522 57.397 56.048 -0.289 0.000 1.246 119 H CB -0.049 29.461 29.762 -0.421 0.000 1.358 119 H HN 0.443 nan 8.280 nan 0.000 0.488 120 D N -0.255 120.113 120.400 -0.053 0.000 2.133 120 D HA -0.223 4.419 4.640 0.003 0.000 0.192 120 D C 1.947 178.242 176.300 -0.008 0.000 1.001 120 D CA 1.431 55.372 54.000 -0.099 0.000 0.844 120 D CB -0.809 39.978 40.800 -0.022 0.000 0.944 120 D HN 0.465 nan 8.370 nan 0.000 0.447 121 Y N 1.053 121.349 120.300 -0.006 0.000 2.081 121 Y HA -0.219 4.333 4.550 0.003 0.000 0.280 121 Y C 2.162 178.073 175.900 0.019 0.000 1.163 121 Y CA 1.613 59.727 58.100 0.023 0.000 1.135 121 Y CB -0.384 38.119 38.460 0.072 0.000 0.970 121 Y HN -0.035 nan 8.280 nan 0.000 0.498 122 L N -1.395 119.889 121.223 0.100 0.000 2.156 122 L HA -0.149 4.192 4.340 0.003 0.000 0.208 122 L C 2.307 179.146 176.870 -0.051 0.000 1.095 122 L CA 0.593 55.467 54.840 0.057 0.000 0.770 122 L CB -0.686 41.530 42.059 0.261 0.000 0.914 122 L HN 0.104 nan 8.230 nan 0.000 0.439 123 V N 0.110 119.959 119.914 -0.108 0.000 2.255 123 V HA -0.314 3.808 4.120 0.003 0.000 0.247 123 V C 2.651 178.663 176.094 -0.138 0.000 1.051 123 V CA 1.805 64.016 62.300 -0.148 0.000 1.018 123 V CB -0.693 30.967 31.823 -0.271 0.000 0.641 123 V HN 0.443 nan 8.190 nan 0.000 0.445 124 R N 0.331 120.728 120.500 -0.171 0.000 2.139 124 R HA -0.159 4.183 4.340 0.003 0.000 0.243 124 R C 1.898 178.087 176.300 -0.185 0.000 1.145 124 R CA 1.090 57.085 56.100 -0.176 0.000 0.976 124 R CB -0.277 29.899 30.300 -0.208 0.000 0.866 124 R HN 0.489 nan 8.270 nan 0.000 0.449 125 K N 0.005 120.273 120.400 -0.221 0.000 2.374 125 K HA 0.021 4.343 4.320 0.003 0.000 0.196 125 K C 0.308 176.855 176.600 -0.089 0.000 1.023 125 K CA -0.078 56.104 56.287 -0.174 0.000 1.103 125 K CB 0.037 32.398 32.500 -0.232 0.000 0.848 125 K HN 0.058 nan 8.250 nan 0.000 0.528 126 N N 2.195 120.852 118.700 -0.071 0.000 2.693 126 N HA -0.215 4.527 4.740 0.003 0.000 0.249 126 N C 0.175 175.690 175.510 0.008 0.000 1.119 126 N CA 0.801 53.834 53.050 -0.027 0.000 0.717 126 N CB -1.160 37.312 38.487 -0.025 0.000 1.071 126 N HN 0.347 nan 8.380 nan 0.000 0.555 127 Q N -1.285 118.527 119.800 0.020 0.000 2.403 127 Q HA 0.418 4.760 4.340 0.003 0.000 0.203 127 Q C 0.169 176.264 176.000 0.160 0.000 0.932 127 Q CA 0.931 56.780 55.803 0.075 0.000 0.945 127 Q CB 0.529 29.317 28.738 0.085 0.000 1.045 127 Q HN 0.533 nan 8.270 nan 0.000 0.511 128 A N 0.182 123.092 122.820 0.150 0.000 2.612 128 A HA 0.549 4.871 4.320 0.003 0.000 0.293 128 A C -1.308 176.365 177.584 0.149 0.000 1.075 128 A CA -0.925 51.258 52.037 0.242 0.000 0.680 128 A CB 1.419 20.612 19.000 0.323 0.000 1.279 128 A HN -0.159 nan 8.150 nan 0.000 0.411 129 K N 0.780 121.303 120.400 0.206 0.000 2.087 129 K HA 0.452 4.774 4.320 0.003 0.000 0.255 129 K C -2.000 174.685 176.600 0.143 0.000 0.988 129 K CA -2.081 54.290 56.287 0.140 0.000 0.915 129 K CB 0.933 33.519 32.500 0.143 0.000 1.043 129 K HN 0.270 nan 8.250 nan 0.000 0.457 130 P HA -0.121 nan 4.420 nan 0.000 0.217 130 P C 0.284 177.647 177.300 0.105 0.000 1.150 130 P CA 1.154 64.239 63.100 -0.025 0.000 0.832 130 P CB -0.014 31.669 31.700 -0.028 0.000 0.787 131 T N -2.504 112.141 114.554 0.152 0.000 2.918 131 T HA 0.144 4.496 4.350 0.003 0.000 0.302 131 T C 1.248 176.096 174.700 0.248 0.000 1.045 131 T CA -0.515 61.686 62.100 0.167 0.000 1.114 131 T CB 1.231 70.173 68.868 0.124 0.000 0.965 131 T HN -0.104 nan 8.240 nan 0.000 0.540 132 R N 2.173 122.796 120.500 0.204 0.000 2.075 132 R HA -0.079 4.263 4.340 0.003 0.000 0.232 132 R C 2.297 178.698 176.300 0.168 0.000 1.126 132 R CA 1.828 58.039 56.100 0.185 0.000 0.963 132 R CB -0.525 29.855 30.300 0.133 0.000 0.858 132 R HN 0.846 nan 8.270 nan 0.000 0.435 133 N N -0.213 118.567 118.700 0.133 0.000 2.171 133 N HA -0.130 4.612 4.740 0.003 0.000 0.184 133 N C 0.656 176.243 175.510 0.129 0.000 1.021 133 N CA 1.384 54.498 53.050 0.107 0.000 0.854 133 N CB -0.023 38.507 38.487 0.072 0.000 0.994 133 N HN 0.271 nan 8.380 nan 0.000 0.426 134 D N 0.641 121.134 120.400 0.155 0.000 2.104 134 D HA -0.169 4.473 4.640 0.003 0.000 0.194 134 D C 1.667 178.110 176.300 0.238 0.000 0.994 134 D CA 0.692 54.797 54.000 0.174 0.000 0.830 134 D CB -0.659 40.244 40.800 0.171 0.000 0.959 134 D HN 0.217 nan 8.370 nan 0.000 0.452 135 F N 2.058 122.058 119.950 0.083 0.000 2.115 135 F HA -0.222 4.306 4.527 0.002 0.000 0.300 135 F C 2.224 178.076 175.800 0.085 0.000 1.092 135 F CA 1.459 59.485 58.000 0.044 0.000 1.245 135 F CB -0.169 38.710 39.000 -0.201 0.000 0.995 135 F HN -0.147 nan 8.300 nan 0.000 0.481 136 K N -0.292 120.153 120.400 0.075 0.000 2.097 136 K HA -0.111 4.210 4.320 0.003 0.000 0.205 136 K C 1.957 178.633 176.600 0.128 0.000 1.050 136 K CA 1.558 57.868 56.287 0.037 0.000 0.938 136 K CB -0.212 32.329 32.500 0.069 0.000 0.718 136 K HN 0.225 nan 8.250 nan 0.000 0.442 137 V N 1.452 121.448 119.914 0.137 0.000 2.255 137 V HA -0.244 3.878 4.120 0.003 0.000 0.243 137 V C 2.561 178.791 176.094 0.228 0.000 1.038 137 V CA 1.935 64.338 62.300 0.173 0.000 1.008 137 V CB -0.668 31.227 31.823 0.119 0.000 0.645 137 V HN 0.481 nan 8.190 nan 0.000 0.449 138 Q N -0.651 119.258 119.800 0.181 0.000 2.142 138 Q HA -0.316 4.026 4.340 0.003 0.000 0.213 138 Q C 2.203 178.324 176.000 0.202 0.000 1.004 138 Q CA 2.303 58.218 55.803 0.187 0.000 0.883 138 Q CB -0.193 28.668 28.738 0.205 0.000 0.939 138 Q HN 0.460 nan 8.270 nan 0.000 0.413 139 L N -0.582 120.727 121.223 0.144 0.000 2.027 139 L HA -0.145 4.197 4.340 0.003 0.000 0.206 139 L C 2.164 179.297 176.870 0.438 0.000 1.074 139 L CA 1.768 56.758 54.840 0.251 0.000 0.745 139 L CB -1.194 40.907 42.059 0.071 0.000 0.898 139 L HN 0.342 nan 8.230 nan 0.000 0.433 140 Y N 0.861 121.374 120.300 0.354 0.000 2.069 140 Y HA -0.376 4.175 4.550 0.002 0.000 0.278 140 Y C 2.486 178.619 175.900 0.388 0.000 1.175 140 Y CA 2.225 60.603 58.100 0.465 0.000 1.134 140 Y CB -0.166 38.478 38.460 0.307 0.000 0.965 140 Y HN 0.331 nan 8.280 nan 0.000 0.498 141 N N 0.281 119.266 118.700 0.475 0.000 2.142 141 N HA -0.167 4.575 4.740 0.003 0.000 0.186 141 N C 1.990 177.659 175.510 0.266 0.000 1.023 141 N CA 1.824 55.105 53.050 0.384 0.000 0.852 141 N CB -0.525 38.157 38.487 0.325 0.000 0.998 141 N HN 0.452 nan 8.380 nan 0.000 0.424 142 I N -1.082 119.573 120.570 0.142 0.000 2.208 142 I HA -0.244 3.928 4.170 0.003 0.000 0.245 142 I C 1.670 177.591 176.117 -0.328 0.000 1.097 142 I CA 1.363 62.582 61.300 -0.134 0.000 1.363 142 I CB -0.098 37.769 38.000 -0.222 0.000 1.051 142 I HN 0.192 nan 8.210 nan 0.000 0.413 143 W N -1.184 119.990 121.300 -0.210 0.000 2.798 143 W HA 0.123 4.787 4.660 0.006 0.000 0.260 143 W C 1.670 177.839 176.519 -0.584 0.000 1.165 143 W CA -0.089 56.981 57.345 -0.457 0.000 1.501 143 W CB 0.005 29.113 29.460 -0.586 0.000 1.023 143 W HN -0.146 nan 8.180 nan 0.000 0.615 144 F N -0.250 119.696 119.950 -0.008 0.000 2.682 144 F HA 0.245 4.775 4.527 0.004 0.000 0.308 144 F C 0.979 176.616 175.800 -0.271 0.000 1.093 144 F CA -0.214 57.618 58.000 -0.279 0.000 1.244 144 F CB -0.543 38.027 39.000 -0.717 0.000 1.052 144 F HN -0.380 nan 8.300 nan 0.000 0.573 145 Q N 2.097 121.915 119.800 0.030 0.000 2.304 145 Q HA 0.294 4.636 4.340 0.003 0.000 0.260 145 Q C -0.470 175.506 176.000 -0.041 0.000 0.965 145 Q CA 0.152 56.028 55.803 0.121 0.000 0.898 145 Q CB 0.629 29.555 28.738 0.314 0.000 1.196 145 Q HN 0.338 nan 8.270 nan 0.000 0.402 146 L N 5.875 127.076 121.223 -0.037 0.000 2.416 146 L HA 0.218 4.560 4.340 0.003 0.000 0.272 146 L C -0.290 176.446 176.870 -0.224 0.000 1.161 146 L CA -0.288 54.472 54.840 -0.133 0.000 0.845 146 L CB -0.206 41.817 42.059 -0.061 0.000 1.119 146 L HN 0.745 nan 8.230 nan 0.000 0.464 147 Y N 1.123 121.192 120.300 -0.385 0.000 2.609 147 Y HA 0.793 5.345 4.550 0.003 0.000 0.342 147 Y C -0.403 175.374 175.900 -0.205 0.000 1.058 147 Y CA -1.195 56.659 58.100 -0.410 0.000 1.055 147 Y CB 1.574 39.589 38.460 -0.742 0.000 1.292 147 Y HN 0.509 nan 8.280 nan 0.000 0.476 148 S N 1.463 117.213 115.700 0.082 0.000 2.667 148 S HA 0.733 5.205 4.470 0.003 0.000 0.292 148 S C -1.007 173.652 174.600 0.097 0.000 1.126 148 S CA -1.158 57.058 58.200 0.027 0.000 0.881 148 S CB 2.254 65.458 63.200 0.006 0.000 1.132 148 S HN 0.759 nan 8.310 nan 0.000 0.492 153 S N -1.577 114.143 115.700 0.034 0.000 2.521 153 S HA 0.759 5.231 4.470 0.003 0.000 0.278 153 S C 0.210 174.824 174.600 0.022 0.000 1.140 153 S CA 0.027 58.248 58.200 0.035 0.000 1.028 153 S CB 0.454 63.675 63.200 0.035 0.000 1.203 153 S HN 1.158 nan 8.310 nan 0.000 0.491 154 R N 0.121 120.631 120.500 0.017 0.000 2.794 154 R HA -0.053 4.289 4.340 0.003 0.000 0.283 154 R C -3.065 173.227 176.300 -0.013 0.000 1.022 154 R CA -0.108 55.994 56.100 0.003 0.000 0.644 154 R CB -2.730 27.570 30.300 0.000 0.000 1.453 154 R HN 0.325 nan 8.270 nan 0.000 0.387 155 P HA 0.008 nan 4.420 nan 0.000 0.254 155 P C 0.232 177.490 177.300 -0.070 0.000 1.186 155 P CA 0.479 63.547 63.100 -0.053 0.000 0.868 155 P CB 0.321 31.998 31.700 -0.037 0.000 0.856 156 D N 0.753 121.092 120.400 -0.101 0.000 2.469 156 D HA 0.115 4.757 4.640 0.003 0.000 0.215 156 D C 0.031 176.268 176.300 -0.105 0.000 1.154 156 D CA -0.243 53.707 54.000 -0.082 0.000 0.832 156 D CB 0.238 41.002 40.800 -0.059 0.000 1.008 156 D HN 0.203 nan 8.370 nan 0.000 0.506 157 S N -0.781 114.798 115.700 -0.202 0.000 2.588 157 S HA 0.692 5.164 4.470 0.003 0.000 0.269 157 S C -1.089 173.264 174.600 -0.412 0.000 1.157 157 S CA -0.409 57.657 58.200 -0.224 0.000 0.824 157 S CB 1.156 64.219 63.200 -0.228 0.000 1.126 157 S HN 0.573 nan 8.310 nan 0.000 0.464 158 C N 0.506 119.657 119.300 -0.248 0.000 3.213 158 C HA 0.915 5.377 4.460 0.003 0.000 0.319 158 C C 1.917 176.808 174.990 -0.164 0.000 1.386 158 C CA 0.119 58.998 59.018 -0.231 0.000 1.494 158 C CB 0.462 28.215 27.740 0.023 0.000 1.905 158 C HN 1.173 nan 8.230 nan 0.000 0.456 159 G N -0.157 108.565 108.800 -0.131 0.000 2.432 159 G HA2 -0.113 3.848 3.960 0.003 0.000 0.219 159 G HA3 -0.113 3.848 3.960 0.003 0.000 0.219 159 G C 1.019 175.923 174.900 0.008 0.000 1.135 159 G CA 1.229 46.151 45.100 -0.296 0.000 0.767 159 G HN 0.887 nan 8.290 nan 0.000 0.550 160 F N 0.863 120.890 119.950 0.130 0.000 2.325 160 F HA 0.136 4.665 4.527 0.003 0.000 0.299 160 F C 2.388 178.246 175.800 0.096 0.000 1.090 160 F CA 1.572 59.770 58.000 0.328 0.000 1.392 160 F CB 0.167 39.266 39.000 0.165 0.000 1.053 160 F HN 0.258 nan 8.300 nan 0.000 0.521 161 E N -0.806 119.441 120.200 0.079 0.000 2.028 161 E HA -0.205 4.147 4.350 0.003 0.000 0.190 161 E C 2.049 178.575 176.600 -0.124 0.000 0.984 161 E CA 1.317 57.616 56.400 -0.168 0.000 0.800 161 E CB -0.180 29.456 29.700 -0.107 0.000 0.758 161 E HN 0.487 nan 8.360 nan 0.000 0.448 162 H N -0.199 118.750 119.070 -0.201 0.000 2.265 162 H HA -0.166 4.392 4.556 0.003 0.000 0.293 162 H C 2.110 177.301 175.328 -0.229 0.000 1.089 162 H CA 1.935 57.870 56.048 -0.189 0.000 1.244 162 H CB -0.529 29.137 29.762 -0.159 0.000 1.355 162 H HN 0.038 nan 8.280 nan 0.000 0.485 163 V N -0.607 119.203 119.914 -0.172 0.000 2.283 163 V HA -0.163 3.959 4.120 0.003 0.000 0.243 163 V C 1.750 177.541 176.094 -0.505 0.000 1.039 163 V CA 1.801 63.839 62.300 -0.436 0.000 1.016 163 V CB -0.374 31.094 31.823 -0.591 0.000 0.650 163 V HN 0.250 nan 8.190 nan 0.000 0.449 164 F N -1.410 118.386 119.950 -0.256 0.000 2.553 164 F HA 0.191 4.721 4.527 0.006 0.000 0.282 164 F C 2.061 177.616 175.800 -0.407 0.000 1.089 164 F CA 0.278 58.058 58.000 -0.366 0.000 1.411 164 F CB -0.608 37.888 39.000 -0.841 0.000 1.125 164 F HN -0.159 nan 8.300 nan 0.000 0.610 165 V N -0.250 119.458 119.914 -0.344 0.000 2.358 165 V HA 0.019 4.141 4.120 0.003 0.000 0.246 165 V C 2.114 178.091 176.094 -0.196 0.000 1.047 165 V CA 2.038 64.165 62.300 -0.289 0.000 1.035 165 V CB -0.932 30.630 31.823 -0.434 0.000 0.658 165 V HN 0.594 nan 8.190 nan 0.000 0.452 166 G N 0.245 108.932 108.800 -0.187 0.000 2.229 166 G HA2 -0.125 3.837 3.960 0.003 0.000 0.189 166 G HA3 -0.125 3.837 3.960 0.003 0.000 0.189 166 G C 0.066 174.842 174.900 -0.207 0.000 1.000 166 G CA 0.140 45.149 45.100 -0.152 0.000 0.663 166 G HN 0.746 nan 8.290 nan 0.000 0.493 167 E N -0.643 119.415 120.200 -0.236 0.000 2.380 167 E HA 0.561 4.913 4.350 0.003 0.000 0.281 167 E C 0.812 177.237 176.600 -0.292 0.000 0.999 167 E CA -0.054 56.191 56.400 -0.258 0.000 0.800 167 E CB 0.715 30.271 29.700 -0.240 0.000 1.228 167 E HN 0.513 nan 8.360 nan 0.000 0.436 168 S N 2.435 117.890 115.700 -0.408 0.000 2.371 168 S HA -0.108 4.364 4.470 0.003 0.000 0.224 168 S C 1.409 175.868 174.600 -0.236 0.000 1.029 168 S CA 1.001 58.896 58.200 -0.508 0.000 0.978 168 S CB -0.248 62.477 63.200 -0.792 0.000 0.833 168 S HN 0.459 nan 8.310 nan 0.000 0.466 169 K N 1.457 121.753 120.400 -0.173 0.000 2.044 169 K HA 0.169 4.491 4.320 0.003 0.000 0.204 169 K C 2.079 178.651 176.600 -0.047 0.000 1.049 169 K CA 1.284 57.508 56.287 -0.104 0.000 0.945 169 K CB -0.022 32.438 32.500 -0.068 0.000 0.724 169 K HN 0.558 nan 8.250 nan 0.000 0.440 170 R N -2.118 118.372 120.500 -0.016 0.000 2.551 170 R HA 0.290 4.632 4.340 0.003 0.000 0.316 170 R C 0.044 176.360 176.300 0.027 0.000 0.934 170 R CA 0.188 56.301 56.100 0.022 0.000 1.117 170 R CB 1.504 31.829 30.300 0.040 0.000 1.626 170 R HN 0.088 nan 8.270 nan 0.000 0.513 171 G N 2.425 111.230 108.800 0.008 0.000 3.025 171 G HA2 0.155 4.117 3.960 0.003 0.000 0.305 171 G HA3 0.155 4.117 3.960 0.003 0.000 0.305 171 G C -1.119 173.800 174.900 0.031 0.000 1.568 171 G CA -0.564 44.553 45.100 0.030 0.000 0.916 171 G HN 0.020 nan 8.290 nan 0.000 0.502 172 Q N 1.081 120.922 119.800 0.069 0.000 2.290 172 Q HA 0.611 4.953 4.340 0.003 0.000 0.259 172 Q C -1.083 174.961 176.000 0.073 0.000 0.941 172 Q CA -0.502 55.343 55.803 0.070 0.000 0.912 172 Q CB 2.542 31.405 28.738 0.208 0.000 1.244 172 Q HN 0.455 nan 8.270 nan 0.000 0.441 173 E N 3.289 123.491 120.200 0.003 0.000 2.334 173 E HA 0.259 4.611 4.350 0.003 0.000 0.280 173 E C -1.013 175.551 176.600 -0.060 0.000 0.899 173 E CA -0.164 56.239 56.400 0.004 0.000 0.813 173 E CB 1.314 31.015 29.700 0.000 0.000 1.318 173 E HN 0.768 nan 8.360 nan 0.000 0.399 174 M N 2.694 122.242 119.600 -0.087 0.000 4.045 174 M HA 0.463 4.944 4.480 0.003 0.000 0.498 174 M C -0.942 175.194 176.300 -0.273 0.000 1.896 174 M CA -0.499 54.714 55.300 -0.145 0.000 0.626 174 M CB 0.362 32.995 32.600 0.055 0.000 1.458 174 M HN 0.336 nan 8.290 nan 0.000 0.556 175 M N -0.231 119.222 119.600 -0.244 0.000 4.046 175 M HA 0.025 4.507 4.480 0.003 0.000 0.157 175 M C 0.508 176.711 176.300 -0.161 0.000 1.532 175 M CA 0.673 55.827 55.300 -0.244 0.000 1.097 175 M CB -1.817 30.564 32.600 -0.364 0.000 1.346 175 M HN 0.890 nan 8.290 nan 0.000 0.191 176 G N 1.834 110.583 108.800 -0.084 0.000 2.708 176 G HA2 -0.289 3.673 3.960 0.003 0.000 0.229 176 G HA3 -0.289 3.673 3.960 0.003 0.000 0.229 176 G C -0.327 174.661 174.900 0.147 0.000 1.236 176 G CA 0.551 45.636 45.100 -0.026 0.000 0.749 176 G HN 1.220 nan 8.290 nan 0.000 0.515 177 L N 1.619 122.927 121.223 0.142 0.000 2.283 177 L HA 0.685 5.027 4.340 0.003 0.000 0.281 177 L C 0.585 177.665 176.870 0.349 0.000 1.033 177 L CA -0.641 54.327 54.840 0.213 0.000 0.848 177 L CB 0.073 42.195 42.059 0.106 0.000 1.226 177 L HN 0.402 nan 8.230 nan 0.000 0.429 178 H N 2.108 121.324 119.070 0.243 0.000 2.986 178 H HA 0.200 4.757 4.556 0.003 0.000 0.267 178 H C 0.134 175.692 175.328 0.383 0.000 1.072 178 H CA -0.381 55.857 56.048 0.317 0.000 1.202 178 H CB 0.971 30.887 29.762 0.256 0.000 1.535 178 H HN 0.595 nan 8.280 nan 0.000 0.522 179 N N 1.878 120.880 118.700 0.504 0.000 2.513 179 N HA -0.071 4.671 4.740 0.003 0.000 0.268 179 N C 1.208 176.977 175.510 0.433 0.000 1.180 179 N CA -0.242 53.114 53.050 0.510 0.000 0.948 179 N CB 0.888 39.721 38.487 0.576 0.000 1.083 179 N HN 0.485 nan 8.380 nan 0.000 0.455 180 W N 4.291 125.780 121.300 0.315 0.000 2.467 180 W HA -0.000 4.661 4.660 0.002 0.000 0.275 180 W C 0.681 177.297 176.519 0.161 0.000 1.239 180 W CA 0.167 57.662 57.345 0.249 0.000 1.266 180 W CB -0.819 28.747 29.460 0.177 0.000 1.112 180 W HN 0.232 nan 8.180 nan 0.000 0.576 181 V N 1.801 121.342 119.914 -0.622 0.000 2.407 181 V HA -0.291 3.831 4.120 0.003 0.000 0.245 181 V C 2.721 178.765 176.094 -0.083 0.000 1.041 181 V CA 2.488 64.423 62.300 -0.609 0.000 1.040 181 V CB -1.024 30.514 31.823 -0.475 0.000 0.671 181 V HN 0.157 nan 8.190 nan 0.000 0.455 182 Q N 0.052 119.891 119.800 0.065 0.000 2.119 182 Q HA -0.189 4.153 4.340 0.003 0.000 0.201 182 Q C 1.933 177.982 176.000 0.083 0.000 0.972 182 Q CA 1.969 57.809 55.803 0.062 0.000 0.847 182 Q CB -0.544 28.239 28.738 0.076 0.000 0.903 182 Q HN 0.596 nan 8.270 nan 0.000 0.433 183 F N -0.432 119.525 119.950 0.011 0.000 2.046 183 F HA -0.293 4.235 4.527 0.002 0.000 0.297 183 F C 2.062 177.893 175.800 0.052 0.000 1.123 183 F CA 1.867 59.868 58.000 0.001 0.000 1.199 183 F CB -0.574 38.509 39.000 0.138 0.000 0.972 183 F HN 0.286 nan 8.300 nan 0.000 0.474 184 Y N 1.256 121.685 120.300 0.215 0.000 2.040 184 Y HA -0.329 4.222 4.550 0.001 0.000 0.275 184 Y C 2.045 177.924 175.900 -0.036 0.000 1.171 184 Y CA 2.179 60.219 58.100 -0.101 0.000 1.123 184 Y CB -1.030 37.019 38.460 -0.686 0.000 0.963 184 Y HN 0.155 nan 8.280 nan 0.000 0.493 185 L N -0.204 120.788 121.223 -0.385 0.000 1.990 185 L HA -0.300 4.042 4.340 0.003 0.000 0.213 185 L C 2.650 179.390 176.870 -0.217 0.000 1.072 185 L CA 1.803 56.414 54.840 -0.382 0.000 0.755 185 L CB -0.785 41.168 42.059 -0.177 0.000 0.889 185 L HN 0.261 nan 8.230 nan 0.000 0.432 186 Q N -0.365 119.380 119.800 -0.092 0.000 2.224 186 Q HA -0.219 4.122 4.340 0.003 0.000 0.203 186 Q C 1.989 177.962 176.000 -0.045 0.000 0.970 186 Q CA 1.262 57.069 55.803 0.007 0.000 0.865 186 Q CB -0.177 28.655 28.738 0.156 0.000 0.922 186 Q HN 0.578 nan 8.270 nan 0.000 0.445 187 E N 0.997 121.134 120.200 -0.106 0.000 2.072 187 E HA -0.152 4.200 4.350 0.003 0.000 0.191 187 E C 1.727 178.312 176.600 -0.025 0.000 0.985 187 E CA 0.794 57.160 56.400 -0.056 0.000 0.801 187 E CB 0.202 29.946 29.700 0.075 0.000 0.750 187 E HN 0.166 nan 8.360 nan 0.000 0.452 188 K N 0.179 120.514 120.400 -0.108 0.000 2.063 188 K HA -0.095 4.227 4.320 0.003 0.000 0.208 188 K C 2.126 178.682 176.600 -0.073 0.000 1.048 188 K CA 1.090 57.310 56.287 -0.110 0.000 0.928 188 K CB -0.046 32.290 32.500 -0.274 0.000 0.713 188 K HN 0.086 nan 8.250 nan 0.000 0.442 189 R N 0.854 121.302 120.500 -0.086 0.000 2.339 189 R HA -0.009 4.333 4.340 0.003 0.000 0.199 189 R C 0.189 176.449 176.300 -0.067 0.000 1.018 189 R CA 0.446 56.508 56.100 -0.063 0.000 1.036 189 R CB -0.008 30.263 30.300 -0.049 0.000 0.899 189 R HN 0.228 nan 8.270 nan 0.000 0.473 190 K N -0.649 119.713 120.400 -0.062 0.000 3.281 190 K HA -0.156 4.166 4.320 0.003 0.000 0.295 190 K C 0.050 176.571 176.600 -0.133 0.000 1.233 190 K CA 0.802 57.047 56.287 -0.069 0.000 0.866 190 K CB -1.220 31.244 32.500 -0.061 0.000 1.265 190 K HN 0.232 nan 8.250 nan 0.000 0.482 191 N N 0.474 119.069 118.700 -0.176 0.000 2.422 191 N HA 0.119 4.861 4.740 0.003 0.000 0.181 191 N C 0.506 175.859 175.510 -0.261 0.000 1.080 191 N CA 0.537 53.342 53.050 -0.408 0.000 0.893 191 N CB 0.417 38.502 38.487 -0.670 0.000 0.973 191 N HN 0.346 nan 8.380 nan 0.000 0.456 192 I N 1.049 121.594 120.570 -0.042 0.000 2.355 192 I HA 0.110 4.282 4.170 0.003 0.000 0.288 192 I C -0.568 175.570 176.117 0.035 0.000 0.999 192 I CA -0.724 60.593 61.300 0.028 0.000 1.163 192 I CB 1.514 39.308 38.000 -0.344 0.000 1.316 192 I HN -0.254 nan 8.210 nan 0.000 0.454 193 D N 6.688 127.168 120.400 0.134 0.000 2.427 193 D HA 0.091 4.733 4.640 0.003 0.000 0.226 193 D C -0.796 175.660 176.300 0.261 0.000 1.076 193 D CA -0.329 53.761 54.000 0.149 0.000 0.849 193 D CB 0.630 41.479 40.800 0.081 0.000 1.052 193 D HN 0.270 nan 8.370 nan 0.000 0.515 194 Y N 3.933 124.350 120.300 0.195 0.000 2.465 194 Y HA 0.181 4.734 4.550 0.004 0.000 0.331 194 Y C 0.653 176.676 175.900 0.205 0.000 1.102 194 Y CA 0.114 58.392 58.100 0.296 0.000 1.358 194 Y CB 0.945 39.624 38.460 0.364 0.000 1.213 194 Y HN 0.186 nan 8.280 nan 0.000 0.525 195 K N 4.417 124.593 120.400 -0.373 0.000 2.360 195 K HA 0.420 4.742 4.320 0.003 0.000 0.196 195 K C 0.440 176.708 176.600 -0.553 0.000 1.049 195 K CA 0.637 56.722 56.287 -0.338 0.000 1.049 195 K CB 0.439 32.857 32.500 -0.136 0.000 0.881 195 K HN 0.966 nan 8.250 nan 0.000 0.542 196 G N 0.965 109.117 108.800 -1.081 0.000 2.347 196 G HA2 -0.021 3.941 3.960 0.003 0.000 0.341 196 G HA3 -0.021 3.941 3.960 0.003 0.000 0.341 196 G C -1.530 173.229 174.900 -0.235 0.000 1.287 196 G CA -0.795 43.894 45.100 -0.684 0.000 0.984 196 G HN 0.085 nan 8.290 nan 0.000 0.526 197 Y N -1.592 118.727 120.300 0.033 0.000 2.488 197 Y HA 0.830 5.381 4.550 0.003 0.000 0.325 197 Y C -0.054 175.934 175.900 0.146 0.000 1.204 197 Y CA -1.589 56.595 58.100 0.140 0.000 1.229 197 Y CB 1.915 40.476 38.460 0.168 0.000 1.274 197 Y HN 0.498 nan 8.280 nan 0.000 0.493 198 V N 2.898 123.042 119.914 0.383 0.000 2.376 198 V HA 0.715 4.837 4.120 0.003 0.000 0.287 198 V C 0.121 176.416 176.094 0.335 0.000 1.015 198 V CA -0.335 62.156 62.300 0.319 0.000 0.834 198 V CB 0.267 32.200 31.823 0.184 0.000 1.001 198 V HN 1.156 nan 8.190 nan 0.000 0.428 199 A N 6.192 129.236 122.820 0.374 0.000 2.806 199 A HA 0.977 5.299 4.320 0.003 0.000 0.254 199 A C -0.126 177.501 177.584 0.072 0.000 1.437 199 A CA -0.622 51.562 52.037 0.244 0.000 0.903 199 A CB 0.872 20.070 19.000 0.330 0.000 1.609 199 A HN 0.760 nan 8.150 nan 0.000 0.505 200 R N -1.066 119.460 120.500 0.043 0.000 2.803 200 R HA 0.566 4.908 4.340 0.003 0.000 0.276 200 R C -1.177 175.103 176.300 -0.033 0.000 0.978 200 R CA -0.759 55.324 56.100 -0.027 0.000 0.939 200 R CB 0.852 31.151 30.300 -0.000 0.000 1.179 200 R HN 0.547 nan 8.270 nan 0.000 0.472 201 Q N 2.053 121.808 119.800 -0.074 0.000 2.293 201 Q HA 0.245 4.587 4.340 0.003 0.000 0.263 201 Q C -0.574 175.420 176.000 -0.010 0.000 1.002 201 Q CA 0.628 56.404 55.803 -0.045 0.000 0.910 201 Q CB 0.218 28.912 28.738 -0.073 0.000 1.185 201 Q HN 0.582 nan 8.270 nan 0.000 0.401 202 N N 2.095 120.802 118.700 0.012 0.000 6.584 202 N HA -0.257 4.485 4.740 0.003 0.000 0.411 202 N C -1.575 173.950 175.510 0.025 0.000 0.981 202 N CA 1.115 54.176 53.050 0.018 0.000 1.762 202 N CB -0.086 38.406 38.487 0.009 0.000 0.760 202 N HN 0.807 nan 8.380 nan 0.000 0.447 203 K N -0.352 120.063 120.400 0.024 0.000 5.891 203 K HA -0.211 4.111 4.320 0.003 0.000 0.634 203 K C -0.590 176.036 176.600 0.044 0.000 1.783 203 K CA 1.197 57.501 56.287 0.029 0.000 1.472 203 K CB -0.982 31.535 32.500 0.028 0.000 1.821 203 K HN 0.484 nan 8.250 nan 0.000 0.303 204 S N 2.790 118.514 115.700 0.041 0.000 2.549 204 S HA 0.209 4.681 4.470 0.003 0.000 0.260 204 S C 0.158 174.790 174.600 0.052 0.000 1.217 204 S CA -0.139 58.092 58.200 0.052 0.000 1.001 204 S CB 0.252 63.475 63.200 0.037 0.000 1.059 204 S HN 0.734 nan 8.310 nan 0.000 0.537 205 R N 1.653 122.175 120.500 0.038 0.000 2.594 205 R HA 0.358 4.700 4.340 0.003 0.000 0.272 205 R C -2.553 173.704 176.300 -0.071 0.000 1.074 205 R CA -1.087 55.010 56.100 -0.006 0.000 1.105 205 R CB -0.778 29.517 30.300 -0.009 0.000 1.008 205 R HN 0.287 nan 8.270 nan 0.000 0.472 206 P HA 0.124 nan 4.420 nan 0.000 0.276 206 P C -1.237 175.956 177.300 -0.179 0.000 1.261 206 P CA -0.210 62.781 63.100 -0.181 0.000 0.800 206 P CB 0.743 32.267 31.700 -0.293 0.000 1.066 207 D N -0.449 119.895 120.400 -0.094 0.000 2.619 207 D HA 0.027 4.669 4.640 0.003 0.000 0.241 207 D C 1.086 177.356 176.300 -0.051 0.000 1.087 207 D CA -0.360 53.601 54.000 -0.066 0.000 0.851 207 D CB 1.904 42.689 40.800 -0.025 0.000 1.474 207 D HN 0.510 nan 8.370 nan 0.000 0.478 208 E N 1.699 121.868 120.200 -0.051 0.000 2.284 208 E HA -0.257 4.095 4.350 0.003 0.000 0.200 208 E C 0.222 176.813 176.600 -0.015 0.000 1.008 208 E CA 1.516 57.892 56.400 -0.040 0.000 0.829 208 E CB 0.044 29.719 29.700 -0.042 0.000 0.744 208 E HN 0.337 nan 8.360 nan 0.000 0.491 209 D N 0.418 120.814 120.400 -0.006 0.000 2.379 209 D HA 0.032 4.673 4.640 0.003 0.000 0.208 209 D C -0.303 176.048 176.300 0.085 0.000 1.065 209 D CA -0.177 53.829 54.000 0.010 0.000 0.848 209 D CB 0.332 41.123 40.800 -0.014 0.000 0.949 209 D HN 0.079 nan 8.370 nan 0.000 0.509 210 D N 0.794 121.254 120.400 0.102 0.000 2.449 210 D HA -0.044 4.598 4.640 0.003 0.000 0.236 210 D C 0.564 176.961 176.300 0.163 0.000 1.149 210 D CA 0.569 54.693 54.000 0.206 0.000 0.878 210 D CB 1.214 42.126 40.800 0.186 0.000 1.198 210 D HN 0.053 nan 8.370 nan 0.000 0.446 211 Q N 0.277 120.222 119.800 0.242 0.000 2.188 211 Q HA 0.243 4.584 4.340 0.003 0.000 0.212 211 Q C -1.126 174.848 176.000 -0.043 0.000 0.846 211 Q CA -0.058 55.843 55.803 0.162 0.000 0.989 211 Q CB 0.678 29.717 28.738 0.501 0.000 1.114 211 Q HN 0.169 nan 8.270 nan 0.000 0.488 212 V N 0.636 120.354 119.914 -0.326 0.000 2.789 212 V HA 0.403 4.525 4.120 0.003 0.000 0.300 212 V C -1.082 174.874 176.094 -0.230 0.000 1.184 212 V CA -0.722 61.348 62.300 -0.383 0.000 0.930 212 V CB 1.886 33.268 31.823 -0.736 0.000 1.041 212 V HN 0.060 nan 8.190 nan 0.000 0.430 213 L N 3.284 124.439 121.223 -0.114 0.000 2.371 213 L HA 0.657 4.999 4.340 0.003 0.000 0.262 213 L C -0.426 176.459 176.870 0.025 0.000 1.006 213 L CA -0.800 54.024 54.840 -0.027 0.000 0.818 213 L CB 2.575 44.622 42.059 -0.020 0.000 1.354 213 L HN 0.520 nan 8.230 nan 0.000 0.415 214 N N 2.932 121.682 118.700 0.084 0.000 2.414 214 N HA 0.536 5.278 4.740 0.003 0.000 0.256 214 N C -1.162 174.466 175.510 0.196 0.000 1.029 214 N CA -0.087 53.039 53.050 0.126 0.000 0.948 214 N CB 1.383 39.944 38.487 0.124 0.000 1.102 214 N HN 0.361 nan 8.380 nan 0.000 0.496 215 L N 1.360 122.709 121.223 0.210 0.000 2.370 215 L HA 0.458 4.800 4.340 0.003 0.000 0.266 215 L C -0.091 176.964 176.870 0.309 0.000 1.002 215 L CA -0.679 54.357 54.840 0.326 0.000 0.818 215 L CB 2.610 44.885 42.059 0.359 0.000 1.325 215 L HN 0.282 nan 8.230 nan 0.000 0.418 216 Q N 2.422 122.403 119.800 0.301 0.000 2.353 216 Q HA 0.634 4.976 4.340 0.003 0.000 0.268 216 Q C -1.785 174.420 176.000 0.342 0.000 1.045 216 Q CA -0.646 55.267 55.803 0.183 0.000 0.811 216 Q CB 2.328 31.088 28.738 0.036 0.000 1.305 216 Q HN 0.462 nan 8.270 nan 0.000 0.447 217 F N 0.173 120.219 119.950 0.161 0.000 2.591 217 F HA 0.516 5.045 4.527 0.004 0.000 0.309 217 F C -1.036 174.822 175.800 0.096 0.000 1.098 217 F CA -1.070 57.024 58.000 0.157 0.000 0.937 217 F CB 1.007 40.138 39.000 0.219 0.000 1.250 217 F HN 0.384 nan 8.300 nan 0.000 0.447 218 N N 2.147 120.964 118.700 0.194 0.000 2.530 218 N HA 0.038 4.780 4.740 0.003 0.000 0.273 218 N C -1.485 174.197 175.510 0.286 0.000 1.173 218 N CA -0.597 52.527 53.050 0.123 0.000 0.967 218 N CB 1.043 39.570 38.487 0.067 0.000 1.109 218 N HN 0.735 nan 8.380 nan 0.000 0.453 219 W N 3.281 124.591 121.300 0.016 0.000 2.291 219 W HA 0.196 4.857 4.660 0.002 0.000 0.312 219 W C -0.448 176.081 176.519 0.017 0.000 1.061 219 W CA -0.689 56.688 57.345 0.054 0.000 1.296 219 W CB 0.254 29.730 29.460 0.026 0.000 1.223 219 W HN 0.619 nan 8.180 nan 0.000 0.421 220 K N 5.529 125.567 120.400 -0.604 0.000 3.451 220 K HA -0.290 4.032 4.320 0.003 0.000 0.273 220 K C 0.522 176.986 176.600 -0.228 0.000 0.944 220 K CA 1.467 57.441 56.287 -0.522 0.000 0.734 220 K CB -0.968 31.125 32.500 -0.678 0.000 1.437 220 K HN 0.770 nan 8.250 nan 0.000 0.454 221 E N -2.922 117.203 120.200 -0.125 0.000 3.680 221 E HA -0.290 4.062 4.350 0.003 0.000 0.309 221 E C 0.002 176.585 176.600 -0.029 0.000 0.793 221 E CA 1.412 57.776 56.400 -0.060 0.000 1.083 221 E CB -0.718 28.941 29.700 -0.069 0.000 1.548 221 E HN 0.470 nan 8.360 nan 0.000 0.456 222 M N 1.639 121.234 119.600 -0.009 0.000 2.146 222 M HA 0.194 4.676 4.480 0.003 0.000 0.352 222 M C -0.274 176.039 176.300 0.022 0.000 1.343 222 M CA 0.015 55.328 55.300 0.022 0.000 1.115 222 M CB 1.259 33.899 32.600 0.066 0.000 1.657 222 M HN 0.025 nan 8.290 nan 0.000 0.471 223 V N 7.592 127.503 119.914 -0.005 0.000 2.637 223 V HA 0.522 4.644 4.120 0.003 0.000 0.296 223 V C -0.412 175.655 176.094 -0.046 0.000 1.046 223 V CA 0.205 62.489 62.300 -0.026 0.000 1.066 223 V CB 0.389 32.197 31.823 -0.025 0.000 0.968 223 V HN 0.983 nan 8.190 nan 0.000 0.483 224 K N 5.094 125.442 120.400 -0.087 0.000 2.578 224 K HA 0.681 5.003 4.320 0.003 0.000 0.287 224 K C -3.178 173.334 176.600 -0.147 0.000 1.010 224 K CA -1.837 54.378 56.287 -0.120 0.000 0.889 224 K CB 1.057 33.464 32.500 -0.156 0.000 1.514 224 K HN 0.333 nan 8.250 nan 0.000 0.424 225 P HA -0.013 nan 4.420 nan 0.000 0.268 225 P C -0.078 177.127 177.300 -0.158 0.000 1.205 225 P CA -0.640 62.385 63.100 -0.124 0.000 0.771 225 P CB 0.484 32.120 31.700 -0.106 0.000 0.858 226 V N 0.857 120.715 119.914 -0.092 0.000 3.061 226 V HA 0.487 4.609 4.120 0.003 0.000 0.306 226 V C 0.430 176.471 176.094 -0.089 0.000 1.118 226 V CA 0.520 62.785 62.300 -0.058 0.000 1.231 226 V CB -0.214 31.613 31.823 0.008 0.000 0.956 226 V HN 0.775 nan 8.190 nan 0.000 0.499 227 G N 2.850 111.603 108.800 -0.078 0.000 2.690 227 G HA2 0.622 4.584 3.960 0.003 0.000 0.291 227 G HA3 0.622 4.584 3.960 0.003 0.000 0.291 227 G C -0.883 174.027 174.900 0.016 0.000 1.403 227 G CA -0.478 44.555 45.100 -0.112 0.000 0.864 227 G HN 1.075 nan 8.290 nan 0.000 0.480 228 S N -0.389 115.388 115.700 0.128 0.000 2.646 228 S HA 0.792 5.263 4.470 0.003 0.000 0.276 228 S C -0.100 174.608 174.600 0.181 0.000 1.222 228 S CA -0.518 57.755 58.200 0.121 0.000 1.014 228 S CB 1.525 64.761 63.200 0.059 0.000 0.991 228 S HN 0.672 nan 8.310 nan 0.000 0.533 229 S N 1.051 116.793 115.700 0.070 0.000 2.614 229 S HA 0.472 4.943 4.470 0.003 0.000 0.275 229 S C -0.890 173.723 174.600 0.022 0.000 1.161 229 S CA -0.734 57.549 58.200 0.137 0.000 0.969 229 S CB 0.389 63.702 63.200 0.187 0.000 1.059 229 S HN 0.474 nan 8.310 nan 0.000 0.482 230 F N 2.250 122.319 119.950 0.199 0.000 2.563 230 F HA 0.325 4.854 4.527 0.004 0.000 0.363 230 F C 0.614 176.429 175.800 0.025 0.000 1.123 230 F CA -0.115 57.945 58.000 0.101 0.000 1.307 230 F CB 0.195 39.289 39.000 0.157 0.000 1.115 230 F HN 0.360 nan 8.300 nan 0.000 0.592 231 I N 1.734 122.295 120.570 -0.016 0.000 2.478 231 I HA 0.393 4.565 4.170 0.003 0.000 0.287 231 I C 0.585 176.190 176.117 -0.854 0.000 1.042 231 I CA -0.271 60.739 61.300 -0.485 0.000 1.067 231 I CB 1.607 39.399 38.000 -0.347 0.000 1.233 231 I HN 0.770 nan 8.210 nan 0.000 0.431 232 G N 4.319 111.997 108.800 -1.870 0.000 2.336 232 G HA2 -0.255 3.707 3.960 0.003 0.000 0.233 232 G HA3 -0.255 3.707 3.960 0.003 0.000 0.233 232 G C 0.427 175.045 174.900 -0.470 0.000 1.053 232 G CA 0.119 44.442 45.100 -1.295 0.000 0.625 232 G HN 0.482 nan 8.290 nan 0.000 0.511 233 V N 2.629 122.316 119.914 -0.377 0.000 3.083 233 V HA 0.389 4.511 4.120 0.003 0.000 0.303 233 V C 1.452 177.651 176.094 0.175 0.000 1.151 233 V CA 1.024 63.164 62.300 -0.268 0.000 1.275 233 V CB 1.196 32.709 31.823 -0.517 0.000 0.950 233 V HN 1.495 nan 8.190 nan 0.000 0.506 234 S N 6.719 122.416 115.700 -0.006 0.000 2.632 234 S HA 0.413 4.885 4.470 0.003 0.000 0.267 234 S C -1.552 172.867 174.600 -0.303 0.000 1.276 234 S CA -0.601 57.505 58.200 -0.156 0.000 0.998 234 S CB 1.254 64.316 63.200 -0.231 0.000 0.953 234 S HN 0.706 nan 8.310 nan 0.000 0.547 235 P HA -0.095 nan 4.420 nan 0.000 0.222 235 P C 1.280 178.364 177.300 -0.359 0.000 1.153 235 P CA 0.972 63.623 63.100 -0.748 0.000 0.798 235 P CB -0.114 30.655 31.700 -1.550 0.000 0.796 236 E N -0.436 119.536 120.200 -0.379 0.000 2.333 236 E HA -0.182 4.170 4.350 0.003 0.000 0.198 236 E C 1.797 178.337 176.600 -0.099 0.000 1.007 236 E CA 0.629 56.879 56.400 -0.251 0.000 0.845 236 E CB -1.210 28.300 29.700 -0.317 0.000 0.766 236 E HN 0.225 nan 8.360 nan 0.000 0.507 237 F N 2.529 122.334 119.950 -0.241 0.000 2.074 237 F HA -0.067 4.461 4.527 0.002 0.000 0.293 237 F C 2.157 177.775 175.800 -0.303 0.000 1.116 237 F CA 1.811 59.656 58.000 -0.259 0.000 1.212 237 F CB 0.010 38.810 39.000 -0.332 0.000 0.998 237 F HN -0.095 nan 8.300 nan 0.000 0.471 238 E N -0.229 119.950 120.200 -0.034 0.000 2.031 238 E HA -0.256 4.095 4.350 0.003 0.000 0.193 238 E C 2.194 178.601 176.600 -0.322 0.000 0.994 238 E CA 1.545 57.763 56.400 -0.303 0.000 0.800 238 E CB -0.777 28.945 29.700 0.037 0.000 0.752 238 E HN 0.442 nan 8.360 nan 0.000 0.447 239 F N 1.978 121.917 119.950 -0.018 0.000 2.048 239 F HA -0.366 4.165 4.527 0.006 0.000 0.296 239 F C 2.423 178.225 175.800 0.003 0.000 1.109 239 F CA 1.969 59.996 58.000 0.046 0.000 1.214 239 F CB -0.550 38.404 39.000 -0.077 0.000 0.963 239 F HN -0.002 nan 8.300 nan 0.000 0.491 240 A N -0.149 122.749 122.820 0.129 0.000 1.873 240 A HA -0.229 4.093 4.320 0.003 0.000 0.218 240 A C 2.120 179.617 177.584 -0.146 0.000 1.193 240 A CA 2.084 54.127 52.037 0.011 0.000 0.629 240 A CB -1.308 17.598 19.000 -0.156 0.000 0.826 240 A HN 0.434 nan 8.150 nan 0.000 0.447 241 L N -1.484 119.437 121.223 -0.504 0.000 1.994 241 L HA -0.152 4.189 4.340 0.003 0.000 0.208 241 L C 2.531 179.320 176.870 -0.135 0.000 1.071 241 L CA 1.890 56.288 54.840 -0.736 0.000 0.745 241 L CB -0.832 40.608 42.059 -1.032 0.000 0.892 241 L HN 0.586 nan 8.230 nan 0.000 0.431 242 Y N -1.237 119.059 120.300 -0.007 0.000 2.181 242 Y HA -0.284 4.268 4.550 0.003 0.000 0.288 242 Y C 2.520 178.514 175.900 0.157 0.000 1.146 242 Y CA 1.027 59.182 58.100 0.092 0.000 1.164 242 Y CB -0.746 37.810 38.460 0.159 0.000 0.982 242 Y HN 0.188 nan 8.280 nan 0.000 0.515 243 T N 0.790 115.557 114.554 0.354 0.000 2.684 243 T HA -0.209 4.143 4.350 0.003 0.000 0.267 243 T C 1.808 176.737 174.700 0.382 0.000 1.036 243 T CA 1.728 64.054 62.100 0.376 0.000 1.148 243 T CB -0.508 68.580 68.868 0.367 0.000 0.863 243 T HN 0.241 nan 8.240 nan 0.000 0.436 244 I N 0.674 121.445 120.570 0.335 0.000 2.226 244 I HA -0.143 4.029 4.170 0.003 0.000 0.245 244 I C 2.494 178.800 176.117 0.316 0.000 1.100 244 I CA 0.859 62.369 61.300 0.351 0.000 1.374 244 I CB -0.443 37.773 38.000 0.361 0.000 1.057 244 I HN 0.073 nan 8.210 nan 0.000 0.413 245 V N 0.535 120.648 119.914 0.331 0.000 2.343 245 V HA -0.303 3.818 4.120 0.003 0.000 0.247 245 V C 2.285 178.491 176.094 0.186 0.000 1.051 245 V CA 1.904 64.358 62.300 0.255 0.000 1.036 245 V CB -0.697 31.290 31.823 0.273 0.000 0.654 245 V HN 0.410 nan 8.190 nan 0.000 0.451 246 F N 0.105 120.092 119.950 0.061 0.000 2.161 246 F HA -0.176 4.353 4.527 0.004 0.000 0.300 246 F C 1.854 177.654 175.800 -0.001 0.000 1.089 246 F CA 1.515 59.501 58.000 -0.024 0.000 1.282 246 F CB -0.059 38.884 39.000 -0.096 0.000 1.010 246 F HN 0.067 nan 8.300 nan 0.000 0.485 247 L N 0.013 121.223 121.223 -0.022 0.000 2.558 247 L HA 0.222 4.564 4.340 0.003 0.000 0.225 247 L C 2.255 179.085 176.870 -0.067 0.000 1.128 247 L CA 1.108 55.880 54.840 -0.112 0.000 0.868 247 L CB -1.875 40.252 42.059 0.114 0.000 1.006 247 L HN 0.275 nan 8.230 nan 0.000 0.454 248 A N -2.026 120.789 122.820 -0.008 0.000 2.278 248 A HA 0.311 4.633 4.320 0.003 0.000 0.212 248 A C 0.921 178.484 177.584 -0.036 0.000 1.213 248 A CA 0.410 52.459 52.037 0.021 0.000 0.840 248 A CB -0.014 19.032 19.000 0.077 0.000 0.866 248 A HN 0.277 nan 8.150 nan 0.000 0.489 249 S N -1.823 113.811 115.700 -0.109 0.000 2.558 249 S HA 0.319 4.791 4.470 0.003 0.000 0.277 249 S C -0.595 173.899 174.600 -0.178 0.000 1.143 249 S CA -0.491 57.640 58.200 -0.114 0.000 0.865 249 S CB 1.057 64.208 63.200 -0.081 0.000 1.102 249 S HN 0.311 nan 8.310 nan 0.000 0.454 250 Q N 1.214 120.932 119.800 -0.137 0.000 2.220 250 Q HA 0.172 4.514 4.340 0.003 0.000 0.205 250 Q C 0.088 176.015 176.000 -0.121 0.000 0.865 250 Q CA 0.041 55.758 55.803 -0.143 0.000 0.960 250 Q CB 0.469 29.145 28.738 -0.104 0.000 1.097 250 Q HN 0.744 nan 8.270 nan 0.000 0.493 251 E N -1.014 119.118 120.200 -0.113 0.000 2.281 251 E HA 0.290 4.642 4.350 0.003 0.000 0.257 251 E C -0.093 176.443 176.600 -0.105 0.000 0.971 251 E CA -0.739 55.605 56.400 -0.094 0.000 0.839 251 E CB 1.000 30.658 29.700 -0.070 0.000 1.238 251 E HN -0.230 nan 8.360 nan 0.000 0.412 252 K N -0.485 119.857 120.400 -0.096 0.000 2.209 252 K HA 0.002 4.324 4.320 0.003 0.000 0.204 252 K C 0.535 177.059 176.600 -0.127 0.000 1.048 252 K CA 1.364 57.579 56.287 -0.119 0.000 0.940 252 K CB 0.036 32.476 32.500 -0.101 0.000 0.729 252 K HN 0.475 nan 8.250 nan 0.000 0.451 253 M N -0.225 119.316 119.600 -0.098 0.000 2.365 253 M HA 0.201 4.683 4.480 0.003 0.000 0.287 253 M C -1.703 174.551 176.300 -0.077 0.000 1.154 253 M CA -0.270 54.972 55.300 -0.096 0.000 0.941 253 M CB 2.388 34.938 32.600 -0.084 0.000 1.704 253 M HN -0.241 nan 8.290 nan 0.000 0.479 254 S N 3.296 118.950 115.700 -0.077 0.000 2.482 254 S HA 0.646 5.117 4.470 0.003 0.000 0.303 254 S C -0.973 173.590 174.600 -0.062 0.000 1.091 254 S CA -0.799 57.368 58.200 -0.054 0.000 1.057 254 S CB 1.607 64.787 63.200 -0.034 0.000 1.031 254 S HN 0.705 nan 8.310 nan 0.000 0.485 255 R N 2.186 122.662 120.500 -0.040 0.000 2.402 255 R HA 0.256 4.598 4.340 0.003 0.000 0.290 255 R C -0.995 175.303 176.300 -0.003 0.000 1.321 255 R CA -0.575 55.506 56.100 -0.032 0.000 1.283 255 R CB 0.862 31.147 30.300 -0.025 0.000 1.111 255 R HN 0.476 nan 8.270 nan 0.000 0.578 256 E N 2.532 122.744 120.200 0.021 0.000 2.105 256 E HA 0.084 4.436 4.350 0.003 0.000 0.285 256 E C -0.031 176.592 176.600 0.039 0.000 1.055 256 E CA -0.369 56.047 56.400 0.026 0.000 0.843 256 E CB 1.773 31.510 29.700 0.062 0.000 1.067 256 E HN 0.183 nan 8.360 nan 0.000 0.398 257 V N 4.700 124.615 119.914 0.002 0.000 2.421 257 V HA 0.045 4.167 4.120 0.003 0.000 0.271 257 V C 0.550 176.650 176.094 0.010 0.000 1.031 257 V CA -0.075 62.233 62.300 0.014 0.000 1.032 257 V CB 0.610 32.432 31.823 -0.003 0.000 1.009 257 V HN 0.330 nan 8.190 nan 0.000 0.477 258 V N 5.721 125.678 119.914 0.071 0.000 3.019 258 V HA 0.597 4.719 4.120 0.003 0.000 0.317 258 V C 0.098 176.246 176.094 0.090 0.000 1.094 258 V CA -1.035 61.321 62.300 0.092 0.000 1.000 258 V CB 2.369 34.334 31.823 0.237 0.000 1.060 258 V HN 0.836 nan 8.190 nan 0.000 0.443 259 R N 2.275 122.818 120.500 0.072 0.000 2.547 259 R HA 0.479 4.821 4.340 0.003 0.000 0.280 259 R C -1.438 174.883 176.300 0.035 0.000 1.630 259 R CA -0.364 55.767 56.100 0.052 0.000 1.470 259 R CB 0.504 30.812 30.300 0.014 0.000 1.178 259 R HN 0.668 nan 8.270 nan 0.000 0.591 260 L N 4.409 125.673 121.223 0.068 0.000 2.313 260 L HA 0.136 4.478 4.340 0.003 0.000 0.282 260 L C 0.677 177.406 176.870 -0.234 0.000 1.092 260 L CA 0.335 55.136 54.840 -0.066 0.000 0.831 260 L CB 0.662 42.708 42.059 -0.021 0.000 1.159 260 L HN 0.787 nan 8.230 nan 0.000 0.442 261 E N 2.129 122.110 120.200 -0.365 0.000 3.211 261 E HA -0.374 3.977 4.350 0.003 0.000 0.393 261 E C 1.120 177.522 176.600 -0.330 0.000 1.515 261 E CA 2.146 58.307 56.400 -0.397 0.000 1.385 261 E CB -0.503 28.847 29.700 -0.584 0.000 1.616 261 E HN 0.909 nan 8.360 nan 0.000 0.489 262 E N 0.572 120.450 120.200 -0.537 0.000 2.190 262 E HA -0.052 4.300 4.350 0.003 0.000 0.191 262 E C 0.501 176.872 176.600 -0.382 0.000 0.978 262 E CA 0.385 56.502 56.400 -0.471 0.000 0.839 262 E CB -0.283 29.095 29.700 -0.536 0.000 0.787 262 E HN 0.348 nan 8.360 nan 0.000 0.473 263 Y N 2.643 122.894 120.300 -0.082 0.000 2.526 263 Y HA 0.102 4.654 4.550 0.003 0.000 0.330 263 Y C 0.462 176.348 175.900 -0.024 0.000 1.156 263 Y CA -0.336 57.739 58.100 -0.042 0.000 1.419 263 Y CB 0.209 38.648 38.460 -0.035 0.000 1.250 263 Y HN 0.062 nan 8.280 nan 0.000 0.540 264 E N 4.539 124.819 120.200 0.134 0.000 2.200 264 E HA 0.510 4.862 4.350 0.003 0.000 0.283 264 E C -1.413 175.256 176.600 0.115 0.000 1.015 264 E CA -0.336 56.122 56.400 0.097 0.000 0.819 264 E CB 0.522 30.256 29.700 0.058 0.000 1.081 264 E HN 0.693 nan 8.360 nan 0.000 0.397 265 L N 2.923 124.218 121.223 0.120 0.000 2.283 265 L HA 0.470 4.812 4.340 0.003 0.000 0.259 265 L C -0.367 176.569 176.870 0.110 0.000 1.027 265 L CA -1.038 53.876 54.840 0.123 0.000 0.828 265 L CB 2.158 44.323 42.059 0.176 0.000 1.380 265 L HN 0.522 nan 8.230 nan 0.000 0.425 266 Q N 1.235 121.097 119.800 0.104 0.000 2.325 266 Q HA 0.471 4.813 4.340 0.003 0.000 0.270 266 Q C -1.291 174.774 176.000 0.107 0.000 1.020 266 Q CA -0.699 55.158 55.803 0.090 0.000 0.785 266 Q CB 2.243 31.019 28.738 0.062 0.000 1.259 266 Q HN 0.316 nan 8.270 nan 0.000 0.452 267 I N 4.225 124.879 120.570 0.140 0.000 2.282 267 I HA 0.142 4.314 4.170 0.003 0.000 0.290 267 I C -0.123 176.007 176.117 0.021 0.000 1.090 267 I CA -0.217 61.189 61.300 0.176 0.000 1.231 267 I CB 0.630 38.833 38.000 0.338 0.000 1.434 267 I HN 0.324 nan 8.210 nan 0.000 0.487 268 V N 8.905 128.709 119.914 -0.183 0.000 2.465 268 V HA 0.714 4.836 4.120 0.003 0.000 0.279 268 V C -0.383 175.430 176.094 -0.469 0.000 1.045 268 V CA -0.288 61.782 62.300 -0.383 0.000 0.938 268 V CB 1.825 33.300 31.823 -0.581 0.000 0.986 268 V HN 0.469 nan 8.190 nan 0.000 0.467 269 V N 3.875 123.611 119.914 -0.296 0.000 2.760 269 V HA 0.692 4.814 4.120 0.003 0.000 0.309 269 V C -0.695 175.278 176.094 -0.201 0.000 1.077 269 V CA -0.848 61.281 62.300 -0.285 0.000 0.910 269 V CB 1.958 33.680 31.823 -0.168 0.000 1.008 269 V HN 0.961 nan 8.190 nan 0.000 0.424 270 N N 3.704 122.284 118.700 -0.200 0.000 2.479 270 N HA 0.648 5.390 4.740 0.003 0.000 0.285 270 N C -0.653 174.733 175.510 -0.208 0.000 1.075 270 N CA -0.702 52.237 53.050 -0.185 0.000 0.967 270 N CB 1.262 39.664 38.487 -0.141 0.000 1.137 270 N HN 0.715 nan 8.380 nan 0.000 0.472 271 R N 1.162 121.513 120.500 -0.248 0.000 2.589 271 R HA 0.399 4.741 4.340 0.003 0.000 0.293 271 R C -0.805 175.256 176.300 -0.397 0.000 0.963 271 R CA -0.762 55.247 56.100 -0.152 0.000 0.905 271 R CB 1.577 31.864 30.300 -0.022 0.000 1.144 271 R HN 0.620 nan 8.270 nan 0.000 0.459 272 H N 1.750 120.735 119.070 -0.140 0.000 2.541 272 H HA 0.185 4.743 4.556 0.003 0.000 0.246 272 H C 0.926 176.156 175.328 -0.163 0.000 1.341 272 H CA 0.246 56.181 56.048 -0.188 0.000 1.469 272 H CB 1.304 30.826 29.762 -0.400 0.000 1.472 272 H HN 1.046 nan 8.280 nan 0.000 0.503 273 G N 2.993 111.770 108.800 -0.038 0.000 2.591 273 G HA2 -0.423 3.539 3.960 0.003 0.000 0.298 273 G HA3 -0.423 3.539 3.960 0.003 0.000 0.298 273 G C 1.143 175.966 174.900 -0.128 0.000 1.195 273 G CA 0.512 45.560 45.100 -0.086 0.000 0.989 273 G HN 0.649 nan 8.290 nan 0.000 0.551 274 R N 0.384 120.685 120.500 -0.331 0.000 2.319 274 R HA 0.314 4.656 4.340 0.003 0.000 0.204 274 R C -0.082 175.995 176.300 -0.371 0.000 0.954 274 R CA 0.535 56.429 56.100 -0.342 0.000 1.066 274 R CB -0.070 29.956 30.300 -0.455 0.000 0.991 274 R HN 0.503 nan 8.270 nan 0.000 0.486 275 Y N 0.289 120.528 120.300 -0.102 0.000 2.485 275 Y HA 0.409 4.960 4.550 0.003 0.000 0.345 275 Y C -0.017 175.503 175.900 -0.632 0.000 0.998 275 Y CA -2.089 55.733 58.100 -0.463 0.000 1.059 275 Y CB 1.128 39.136 38.460 -0.754 0.000 1.234 275 Y HN -0.139 nan 8.280 nan 0.000 0.461 276 I N 1.428 121.477 120.570 -0.868 0.000 2.532 276 I HA 0.736 4.908 4.170 0.003 0.000 0.292 276 I C 0.452 176.275 176.117 -0.490 0.000 1.014 276 I CA 0.433 61.172 61.300 -0.934 0.000 1.340 276 I CB 0.794 37.840 38.000 -1.590 0.000 1.422 276 I HN 0.753 nan 8.210 nan 0.000 0.528 277 G N 3.787 112.448 108.800 -0.232 0.000 3.039 277 G HA2 0.305 4.267 3.960 0.003 0.000 0.159 277 G HA3 0.305 4.267 3.960 0.003 0.000 0.159 277 G C -0.636 174.223 174.900 -0.068 0.000 1.284 277 G CA -0.481 44.636 45.100 0.028 0.000 0.996 277 G HN 0.559 nan 8.290 nan 0.000 0.592 278 T N 0.741 115.368 114.554 0.123 0.000 2.928 278 T HA 0.469 4.821 4.350 0.003 0.000 0.305 278 T C 0.155 174.727 174.700 -0.213 0.000 1.035 278 T CA 0.953 63.053 62.100 0.001 0.000 1.145 278 T CB 0.691 69.630 68.868 0.118 0.000 0.963 278 T HN 0.957 nan 8.240 nan 0.000 0.545 279 A N 3.390 125.979 122.820 -0.384 0.000 2.486 279 A HA 0.802 5.124 4.320 0.003 0.000 0.300 279 A C -1.412 175.724 177.584 -0.746 0.000 1.048 279 A CA -0.976 50.593 52.037 -0.781 0.000 0.696 279 A CB 1.240 19.527 19.000 -1.189 0.000 1.278 279 A HN 0.902 nan 8.150 nan 0.000 0.405 280 Y N -0.590 119.328 120.300 -0.637 0.000 2.702 280 Y HA 0.787 5.339 4.550 0.003 0.000 0.336 280 Y C -3.305 172.580 175.900 -0.025 0.000 1.203 280 Y CA -2.522 55.343 58.100 -0.392 0.000 1.072 280 Y CB 0.996 38.865 38.460 -0.985 0.000 1.327 280 Y HN 0.454 nan 8.280 nan 0.000 0.456 281 P HA 0.412 nan 4.420 nan 0.000 0.284 281 P C -1.100 176.307 177.300 0.178 0.000 1.258 281 P CA -0.503 62.647 63.100 0.082 0.000 0.824 281 P CB 2.432 33.897 31.700 -0.392 0.000 1.038 282 V N 3.465 123.457 119.914 0.130 0.000 2.407 282 V HA 0.171 4.293 4.120 0.003 0.000 0.291 282 V C 0.196 176.336 176.094 0.076 0.000 1.018 282 V CA -0.826 61.559 62.300 0.142 0.000 0.842 282 V CB 1.368 33.291 31.823 0.167 0.000 0.996 282 V HN 0.415 nan 8.190 nan 0.000 0.426 283 L N 5.821 127.077 121.223 0.055 0.000 2.369 283 L HA 0.316 4.657 4.340 0.003 0.000 0.279 283 L C 0.723 177.634 176.870 0.069 0.000 1.108 283 L CA 0.793 55.662 54.840 0.049 0.000 0.852 283 L CB 0.487 42.564 42.059 0.031 0.000 1.169 283 L HN 0.612 nan 8.230 nan 0.000 0.452 284 L N 3.064 124.332 121.223 0.075 0.000 2.357 284 L HA 0.297 4.639 4.340 0.003 0.000 0.211 284 L C 0.441 177.350 176.870 0.063 0.000 1.075 284 L CA 0.418 55.297 54.840 0.064 0.000 0.830 284 L CB -0.185 41.909 42.059 0.058 0.000 0.996 284 L HN 0.796 nan 8.230 nan 0.000 0.467 285 S N -2.393 113.355 115.700 0.080 0.000 2.578 285 S HA 0.344 4.816 4.470 0.003 0.000 0.272 285 S C -0.057 174.603 174.600 0.101 0.000 1.145 285 S CA -0.080 58.163 58.200 0.072 0.000 0.835 285 S CB 1.651 64.877 63.200 0.043 0.000 1.104 285 S HN 0.128 nan 8.310 nan 0.000 0.458 286 T N -1.488 113.111 114.554 0.076 0.000 3.151 286 T HA 0.321 4.673 4.350 0.003 0.000 0.239 286 T C 0.263 174.918 174.700 -0.075 0.000 0.979 286 T CA 0.074 62.215 62.100 0.069 0.000 1.194 286 T CB -0.762 68.177 68.868 0.118 0.000 0.982 286 T HN 0.628 nan 8.240 nan 0.000 0.428 287 N N 2.258 120.929 118.700 -0.049 0.000 2.602 287 N HA 0.334 5.076 4.740 0.003 0.000 0.238 287 N C -0.045 175.428 175.510 -0.061 0.000 1.084 287 N CA -0.345 52.660 53.050 -0.076 0.000 0.952 287 N CB 0.456 38.914 38.487 -0.047 0.000 1.244 287 N HN 0.302 nan 8.380 nan 0.000 0.512 288 N N 1.137 119.786 118.700 -0.084 0.000 2.557 288 N HA 0.118 4.860 4.740 0.003 0.000 0.217 288 N C -1.504 173.973 175.510 -0.055 0.000 1.062 288 N CA 0.158 53.173 53.050 -0.058 0.000 0.863 288 N CB -0.526 37.931 38.487 -0.050 0.000 1.390 288 N HN 0.397 nan 8.380 nan 0.000 0.445 289 P HA 0.000 nan 4.420 nan 0.000 0.216 289 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 289 P CB 0.000 31.654 31.700 -0.077 0.000 0.726