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 3hju_1_B DATA FIRST_RESID 6 DATA SEQUENCE SPRRTPQSIP YQDLPHLVNA DGQYLFCRYW KPTGTPKALI FVSHGAGEHS DATA SEQUENCE GRYEELARML MGLDLLVFAH DHVGHGQSEG ERMVVSDFHV FVRDVLQHVD DATA SEQUENCE SMQKDYPGLP VFLLGHSMGG AIAILTAAER PGHFAGMVLI SPLVLANPES DATA SEQUENCE ATTFKVLAAK VLNLVLPNLS LGPIDSSVLS RNKTEVDIYN SDPLICRAGL DATA SEQUENCE KVCFGIQLLN AVSRVERALP KLTVPFLLLQ GSADRLCDSK GAYLLMELAK DATA SEQUENCE SQDKTLKIYE GAYHVLHKEL PEVTNSVFHE INMWVSQRTA T 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.587 174.600 -0.022 0.000 1.055 6 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 6 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 7 P HA 0.426 nan 4.420 nan 0.000 0.271 7 P C -0.822 176.426 177.300 -0.085 0.000 1.216 7 P CA -0.430 62.642 63.100 -0.047 0.000 0.776 7 P CB 0.343 32.017 31.700 -0.044 0.000 0.881 8 R N 2.754 123.175 120.500 -0.131 0.000 2.537 8 R HA 0.253 4.592 4.340 -0.001 0.000 0.280 8 R C 0.565 176.759 176.300 -0.175 0.000 1.058 8 R CA 0.114 56.106 56.100 -0.181 0.000 1.057 8 R CB 0.573 30.607 30.300 -0.445 0.000 0.973 8 R HN 0.560 nan 8.270 nan 0.000 0.438 9 R N -0.137 120.261 120.500 -0.171 0.000 2.854 9 R HA 0.253 4.593 4.340 -0.001 0.000 0.271 9 R C -0.022 176.013 176.300 -0.441 0.000 0.994 9 R CA -0.688 55.191 56.100 -0.369 0.000 0.945 9 R CB 1.775 31.941 30.300 -0.224 0.000 1.194 9 R HN 0.693 nan 8.270 nan 0.000 0.476 10 T N -1.342 112.781 114.554 -0.718 0.000 2.802 10 T HA 0.114 4.463 4.350 -0.001 0.000 0.305 10 T C -1.760 172.843 174.700 -0.161 0.000 1.053 10 T CA -1.236 60.619 62.100 -0.408 0.000 1.058 10 T CB 0.633 69.251 68.868 -0.417 0.000 0.988 10 T HN 0.265 nan 8.240 nan 0.000 0.539 11 P HA -0.023 nan 4.420 nan 0.000 0.223 11 P C 0.790 178.031 177.300 -0.098 0.000 1.144 11 P CA 0.852 63.915 63.100 -0.061 0.000 0.783 11 P CB -0.018 31.660 31.700 -0.037 0.000 0.771 12 Q N -1.605 118.114 119.800 -0.135 0.000 2.222 12 Q HA 0.247 4.587 4.340 -0.001 0.000 0.206 12 Q C 0.595 176.511 176.000 -0.139 0.000 0.877 12 Q CA 0.078 55.799 55.803 -0.136 0.000 0.958 12 Q CB -0.411 28.232 28.738 -0.158 0.000 1.075 12 Q HN -0.062 nan 8.270 nan 0.000 0.483 13 S N -0.963 114.646 115.700 -0.152 0.000 3.018 13 S HA -0.158 4.311 4.470 -0.001 0.000 0.274 13 S C 0.239 174.737 174.600 -0.170 0.000 1.300 13 S CA 0.239 58.352 58.200 -0.145 0.000 1.179 13 S CB -1.725 61.413 63.200 -0.103 0.000 1.427 13 S HN 0.489 nan 8.310 nan 0.000 0.668 14 I N 2.794 123.232 120.570 -0.219 0.000 2.416 14 I HA 0.244 4.414 4.170 -0.001 0.000 0.288 14 I C -2.216 173.713 176.117 -0.312 0.000 1.051 14 I CA -2.262 58.908 61.300 -0.217 0.000 1.375 14 I CB 0.688 38.572 38.000 -0.195 0.000 1.407 14 I HN -0.118 nan 8.210 nan 0.000 0.516 15 P HA -0.009 nan 4.420 nan 0.000 0.267 15 P C -0.045 177.117 177.300 -0.231 0.000 1.205 15 P CA 0.083 63.046 63.100 -0.228 0.000 0.765 15 P CB 0.257 31.894 31.700 -0.104 0.000 0.828 16 Y N 1.813 122.006 120.300 -0.178 0.000 2.315 16 Y HA -0.249 4.301 4.550 -0.001 0.000 0.288 16 Y C 2.349 178.215 175.900 -0.058 0.000 1.154 16 Y CA 1.558 59.543 58.100 -0.191 0.000 1.229 16 Y CB -0.960 37.171 38.460 -0.548 0.000 0.980 16 Y HN 0.482 nan 8.280 nan 0.000 0.540 17 Q N -0.771 119.086 119.800 0.094 0.000 2.436 17 Q HA -0.121 4.219 4.340 -0.001 0.000 0.209 17 Q C 0.470 176.578 176.000 0.180 0.000 0.965 17 Q CA 1.398 57.313 55.803 0.187 0.000 0.910 17 Q CB -0.114 28.694 28.738 0.117 0.000 0.980 17 Q HN 0.342 nan 8.270 nan 0.000 0.491 18 D N 0.502 120.978 120.400 0.127 0.000 2.350 18 D HA 0.221 4.861 4.640 -0.001 0.000 0.213 18 D C 0.207 176.608 176.300 0.167 0.000 1.031 18 D CA 0.376 54.444 54.000 0.113 0.000 0.861 18 D CB 0.518 41.349 40.800 0.052 0.000 0.926 18 D HN 0.229 nan 8.370 nan 0.000 0.520 19 L N 0.178 121.564 121.223 0.272 0.000 2.333 19 L HA 0.423 4.763 4.340 -0.001 0.000 0.263 19 L C -2.495 174.594 176.870 0.364 0.000 1.014 19 L CA -2.294 52.747 54.840 0.334 0.000 0.820 19 L CB 2.348 44.691 42.059 0.473 0.000 1.352 19 L HN -0.389 nan 8.230 nan 0.000 0.421 20 P HA 0.191 nan 4.420 nan 0.000 0.271 20 P C -1.402 175.966 177.300 0.112 0.000 1.216 20 P CA 0.203 63.358 63.100 0.092 0.000 0.771 20 P CB 0.425 32.178 31.700 0.089 0.000 0.864 21 H N 1.077 120.212 119.070 0.110 0.000 2.918 21 H HA 0.702 5.257 4.556 -0.001 0.000 0.303 21 H C -1.463 173.852 175.328 -0.022 0.000 1.380 21 H CA -1.048 55.042 56.048 0.072 0.000 1.134 21 H CB 0.684 30.579 29.762 0.222 0.000 1.842 21 H HN 0.232 nan 8.280 nan 0.000 0.533 22 L N -1.117 120.127 121.223 0.035 0.000 2.403 22 L HA 0.771 5.111 4.340 -0.001 0.000 0.253 22 L C -1.460 175.287 176.870 -0.205 0.000 1.045 22 L CA -1.136 53.642 54.840 -0.104 0.000 0.845 22 L CB 1.500 43.428 42.059 -0.217 0.000 1.447 22 L HN 0.407 nan 8.230 nan 0.000 0.411 23 V N 2.547 122.299 119.914 -0.269 0.000 2.409 23 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 23 V C -0.273 175.683 176.094 -0.230 0.000 1.020 23 V CA -0.468 61.601 62.300 -0.385 0.000 0.848 23 V CB 1.168 32.689 31.823 -0.504 0.000 0.990 23 V HN 1.086 nan 8.190 nan 0.000 0.430 24 N N 4.485 123.069 118.700 -0.194 0.000 2.364 24 N HA 0.348 5.088 4.740 -0.001 0.000 0.264 24 N C 1.127 176.581 175.510 -0.093 0.000 1.263 24 N CA -0.002 52.971 53.050 -0.128 0.000 0.959 24 N CB 1.078 39.501 38.487 -0.107 0.000 1.204 24 N HN 0.547 nan 8.380 nan 0.000 0.550 25 A N -0.655 122.129 122.820 -0.061 0.000 2.070 25 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 25 A C 1.004 178.568 177.584 -0.035 0.000 1.159 25 A CA 1.318 53.331 52.037 -0.040 0.000 0.656 25 A CB -0.552 18.436 19.000 -0.020 0.000 0.800 25 A HN 0.708 nan 8.150 nan 0.000 0.453 26 D N -0.880 119.498 120.400 -0.036 0.000 2.336 26 D HA 0.236 4.876 4.640 -0.001 0.000 0.229 26 D C 1.304 177.588 176.300 -0.026 0.000 1.061 26 D CA 0.998 54.984 54.000 -0.024 0.000 0.875 26 D CB -0.114 40.676 40.800 -0.017 0.000 0.904 26 D HN 0.565 nan 8.370 nan 0.000 0.525 27 G N 1.336 110.105 108.800 -0.052 0.000 2.147 27 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.244 27 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.244 27 G C 0.112 174.984 174.900 -0.048 0.000 1.005 27 G CA -0.092 44.972 45.100 -0.059 0.000 0.713 27 G HN 0.361 nan 8.290 nan 0.000 0.515 28 Q N -0.967 118.796 119.800 -0.061 0.000 2.282 28 Q HA 0.585 4.924 4.340 -0.001 0.000 0.260 28 Q C -0.534 175.402 176.000 -0.107 0.000 0.964 28 Q CA -0.867 54.930 55.803 -0.010 0.000 0.880 28 Q CB 1.358 30.108 28.738 0.020 0.000 1.286 28 Q HN 0.394 nan 8.270 nan 0.000 0.445 29 Y N 1.878 122.033 120.300 -0.242 0.000 2.359 29 Y HA 0.215 4.765 4.550 -0.001 0.000 0.334 29 Y C -0.147 175.568 175.900 -0.309 0.000 1.058 29 Y CA -0.232 57.585 58.100 -0.471 0.000 1.244 29 Y CB 0.584 38.281 38.460 -1.272 0.000 1.187 29 Y HN 0.316 nan 8.280 nan 0.000 0.510 30 L N 5.145 126.320 121.223 -0.079 0.000 2.322 30 L HA 0.328 4.668 4.340 -0.001 0.000 0.281 30 L C -0.452 176.548 176.870 0.216 0.000 1.014 30 L CA -0.912 53.970 54.840 0.070 0.000 0.815 30 L CB 1.161 43.158 42.059 -0.103 0.000 1.247 30 L HN 0.518 nan 8.230 nan 0.000 0.421 31 F N 2.944 123.048 119.950 0.257 0.000 2.484 31 F HA 0.315 4.841 4.527 -0.001 0.000 0.360 31 F C -0.024 175.912 175.800 0.227 0.000 1.101 31 F CA -0.159 58.026 58.000 0.308 0.000 1.251 31 F CB 0.633 39.808 39.000 0.292 0.000 1.132 31 F HN 0.410 nan 8.300 nan 0.000 0.570 32 C N 6.225 125.096 119.300 -0.716 0.000 2.667 32 C HA 0.732 5.191 4.460 -0.001 0.000 0.323 32 C C -0.337 174.029 174.990 -1.042 0.000 1.214 32 C CA -0.892 57.777 59.018 -0.581 0.000 1.721 32 C CB 1.898 29.472 27.740 -0.277 0.000 2.275 32 C HN 0.909 nan 8.230 nan 0.000 0.491 33 R N 0.696 120.668 120.500 -0.879 0.000 2.604 33 R HA 0.585 4.925 4.340 -0.001 0.000 0.281 33 R C -2.166 173.465 176.300 -1.114 0.000 1.020 33 R CA -0.404 55.155 56.100 -0.902 0.000 0.899 33 R CB 1.450 31.357 30.300 -0.656 0.000 1.205 33 R HN 0.771 nan 8.270 nan 0.000 0.450 34 Y N 2.186 122.154 120.300 -0.553 0.000 2.391 34 Y HA 0.461 5.011 4.550 -0.001 0.000 0.341 34 Y C -0.555 175.086 175.900 -0.432 0.000 0.965 34 Y CA -0.626 57.307 58.100 -0.279 0.000 1.067 34 Y CB 1.804 40.212 38.460 -0.086 0.000 1.199 34 Y HN 0.339 nan 8.280 nan 0.000 0.450 35 W N 3.937 125.351 121.300 0.189 0.000 2.393 35 W HA 0.435 5.094 4.660 -0.000 0.000 0.315 35 W C -0.563 176.017 176.519 0.102 0.000 1.009 35 W CA -1.016 56.402 57.345 0.122 0.000 1.313 35 W CB 1.944 31.447 29.460 0.072 0.000 1.269 35 W HN 0.389 nan 8.180 nan 0.000 0.420 36 K N 5.272 125.833 120.400 0.267 0.000 2.274 36 K HA 0.407 4.727 4.320 -0.001 0.000 0.262 36 K C -2.093 174.582 176.600 0.126 0.000 0.961 36 K CA -1.436 54.945 56.287 0.157 0.000 0.833 36 K CB 2.067 34.626 32.500 0.098 0.000 1.102 36 K HN 0.038 nan 8.250 nan 0.000 0.436 37 P HA 0.073 nan 4.420 nan 0.000 0.274 37 P C 0.203 177.542 177.300 0.066 0.000 1.246 37 P CA -0.302 62.843 63.100 0.076 0.000 0.795 37 P CB 0.867 32.600 31.700 0.055 0.000 1.006 38 T N -0.336 114.253 114.554 0.059 0.000 2.746 38 T HA 0.003 4.353 4.350 -0.001 0.000 0.267 38 T C 1.224 175.953 174.700 0.048 0.000 1.039 38 T CA 1.704 63.835 62.100 0.052 0.000 1.142 38 T CB -0.649 68.246 68.868 0.045 0.000 0.866 38 T HN 0.669 nan 8.240 nan 0.000 0.444 39 G N 0.699 109.526 108.800 0.045 0.000 2.532 39 G HA2 0.433 4.393 3.960 -0.001 0.000 0.291 39 G HA3 0.433 4.393 3.960 -0.001 0.000 0.291 39 G C -0.415 174.516 174.900 0.052 0.000 1.349 39 G CA -0.642 44.484 45.100 0.043 0.000 1.038 39 G HN 0.182 nan 8.290 nan 0.000 0.518 40 T N 2.609 117.195 114.554 0.054 0.000 2.908 40 T HA 0.270 4.620 4.350 -0.001 0.000 0.301 40 T C -2.010 172.724 174.700 0.057 0.000 1.019 40 T CA -0.174 61.968 62.100 0.071 0.000 1.152 40 T CB 0.915 69.822 68.868 0.065 0.000 0.966 40 T HN 0.236 nan 8.240 nan 0.000 0.540 41 P HA 0.265 nan 4.420 nan 0.000 0.275 41 P C 0.379 177.703 177.300 0.040 0.000 1.228 41 P CA -0.456 62.655 63.100 0.019 0.000 0.786 41 P CB 0.920 32.585 31.700 -0.058 0.000 0.927 42 K N 0.773 121.195 120.400 0.038 0.000 2.243 42 K HA 0.299 4.619 4.320 -0.001 0.000 0.201 42 K C 0.742 177.391 176.600 0.081 0.000 1.051 42 K CA 0.666 56.984 56.287 0.051 0.000 0.970 42 K CB 0.239 32.762 32.500 0.038 0.000 0.755 42 K HN 0.569 nan 8.250 nan 0.000 0.465 43 A N 0.489 123.361 122.820 0.087 0.000 2.610 43 A HA 0.576 4.896 4.320 -0.001 0.000 0.291 43 A C -1.685 175.992 177.584 0.156 0.000 1.086 43 A CA -0.855 51.282 52.037 0.167 0.000 0.677 43 A CB 0.951 20.130 19.000 0.298 0.000 1.278 43 A HN 0.036 nan 8.150 nan 0.000 0.414 44 L N 0.968 122.338 121.223 0.246 0.000 2.325 44 L HA 0.737 5.077 4.340 -0.001 0.000 0.278 44 L C -0.547 176.597 176.870 0.456 0.000 1.023 44 L CA -0.563 54.467 54.840 0.316 0.000 0.811 44 L CB 1.723 43.962 42.059 0.300 0.000 1.249 44 L HN 0.698 nan 8.230 nan 0.000 0.431 45 I N 2.015 122.839 120.570 0.423 0.000 2.534 45 I HA 0.369 4.539 4.170 -0.001 0.000 0.288 45 I C -1.448 174.611 176.117 -0.095 0.000 1.077 45 I CA -0.493 60.959 61.300 0.254 0.000 1.051 45 I CB 2.042 40.112 38.000 0.117 0.000 1.234 45 I HN 0.447 nan 8.210 nan 0.000 0.425 46 F N 8.082 127.768 119.950 -0.440 0.000 2.404 46 F HA 0.610 5.137 4.527 -0.001 0.000 0.345 46 F C -0.958 174.532 175.800 -0.517 0.000 1.110 46 F CA -0.308 57.151 58.000 -0.903 0.000 1.130 46 F CB 1.337 39.838 39.000 -0.832 0.000 1.129 46 F HN 0.113 nan 8.300 nan 0.000 0.500 47 V N 5.281 124.489 119.914 -1.177 0.000 2.370 47 V HA 0.318 4.438 4.120 -0.001 0.000 0.283 47 V C -0.386 175.039 176.094 -1.115 0.000 1.023 47 V CA -0.609 61.144 62.300 -0.912 0.000 0.857 47 V CB 1.323 32.674 31.823 -0.785 0.000 0.985 47 V HN 0.783 nan 8.190 nan 0.000 0.443 48 S N 4.318 119.654 115.700 -0.607 0.000 2.498 48 S HA 0.482 4.952 4.470 -0.001 0.000 0.324 48 S C -0.225 174.201 174.600 -0.289 0.000 1.071 48 S CA -0.765 57.261 58.200 -0.288 0.000 1.113 48 S CB -0.002 63.241 63.200 0.071 0.000 0.976 48 S HN 0.980 nan 8.310 nan 0.000 0.462 49 H N 2.676 121.621 119.070 -0.208 0.000 2.597 49 H HA 0.686 5.242 4.556 -0.001 0.000 0.370 49 H C 0.908 176.332 175.328 0.160 0.000 1.281 49 H CA -0.050 56.003 56.048 0.008 0.000 1.422 49 H CB -0.108 29.743 29.762 0.149 0.000 1.524 49 H HN 0.586 nan 8.280 nan 0.000 0.607 50 G N -0.773 108.324 108.800 0.495 0.000 2.616 50 G HA2 0.438 4.398 3.960 -0.001 0.000 0.268 50 G HA3 0.438 4.398 3.960 -0.001 0.000 0.268 50 G C -0.404 174.727 174.900 0.386 0.000 1.213 50 G CA -0.550 44.755 45.100 0.342 0.000 0.926 50 G HN 0.977 nan 8.290 nan 0.000 0.523 51 A N -1.261 121.752 122.820 0.321 0.000 2.511 51 A HA 0.521 4.840 4.320 -0.001 0.000 0.242 51 A C 1.620 179.515 177.584 0.519 0.000 1.069 51 A CA 1.234 53.559 52.037 0.480 0.000 0.763 51 A CB -0.300 19.009 19.000 0.516 0.000 1.001 51 A HN 2.541 nan 8.150 nan 0.000 0.498 52 G N 1.356 110.542 108.800 0.643 0.000 2.284 52 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.247 52 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.247 52 G C 0.323 175.452 174.900 0.382 0.000 1.012 52 G CA 0.992 46.318 45.100 0.376 0.000 0.618 52 G HN 1.275 nan 8.290 nan 0.000 0.521 53 E N -0.109 120.356 120.200 0.442 0.000 3.388 53 E HA 0.733 5.083 4.350 -0.001 0.000 0.271 53 E C 0.326 176.915 176.600 -0.018 0.000 0.808 53 E CA -0.289 56.267 56.400 0.260 0.000 1.710 53 E CB 0.521 30.372 29.700 0.252 0.000 1.831 53 E HN 1.080 nan 8.360 nan 0.000 0.541 54 H N -3.283 115.543 119.070 -0.408 0.000 2.932 54 H HA 0.288 4.843 4.556 -0.001 0.000 0.307 54 H C -0.064 175.130 175.328 -0.223 0.000 1.391 54 H CA -0.268 55.379 56.048 -0.669 0.000 1.130 54 H CB 1.084 30.722 29.762 -0.207 0.000 1.836 54 H HN 0.410 nan 8.280 nan 0.000 0.522 55 S N -0.536 115.194 115.700 0.051 0.000 2.453 55 S HA -0.028 4.441 4.470 -0.001 0.000 0.231 55 S C 1.968 176.742 174.600 0.291 0.000 1.005 55 S CA 0.678 59.039 58.200 0.268 0.000 0.949 55 S CB -0.768 62.617 63.200 0.309 0.000 0.774 55 S HN 0.840 nan 8.310 nan 0.000 0.510 56 G N 1.362 110.267 108.800 0.176 0.000 2.509 56 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.218 56 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.218 56 G C 1.556 176.432 174.900 -0.039 0.000 1.124 56 G CA -0.028 45.188 45.100 0.195 0.000 0.776 56 G HN 0.527 nan 8.290 nan 0.000 0.547 57 R N -0.939 119.344 120.500 -0.363 0.000 2.339 57 R HA 0.042 4.381 4.340 -0.001 0.000 0.199 57 R C 0.468 176.448 176.300 -0.534 0.000 1.018 57 R CA 0.374 56.233 56.100 -0.402 0.000 1.036 57 R CB -0.070 29.928 30.300 -0.502 0.000 0.899 57 R HN 0.493 nan 8.270 nan 0.000 0.473 58 Y N -0.964 119.309 120.300 -0.044 0.000 2.681 58 Y HA 0.102 4.652 4.550 -0.001 0.000 0.267 58 Y C 1.537 177.307 175.900 -0.217 0.000 1.166 58 Y CA -0.390 57.624 58.100 -0.144 0.000 1.209 58 Y CB 0.417 38.735 38.460 -0.236 0.000 1.161 58 Y HN -0.036 nan 8.280 nan 0.000 0.534 59 E N 1.236 121.454 120.200 0.031 0.000 2.038 59 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 59 E C 1.596 178.151 176.600 -0.075 0.000 1.000 59 E CA 2.057 58.497 56.400 0.067 0.000 0.803 59 E CB 0.176 29.994 29.700 0.197 0.000 0.750 59 E HN 0.548 nan 8.360 nan 0.000 0.448 60 E N -0.467 119.744 120.200 0.017 0.000 2.028 60 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 60 E C 2.039 178.715 176.600 0.127 0.000 0.988 60 E CA 0.893 57.365 56.400 0.120 0.000 0.799 60 E CB -0.197 29.643 29.700 0.233 0.000 0.755 60 E HN 0.150 nan 8.360 nan 0.000 0.447 61 L N 1.046 122.252 121.223 -0.029 0.000 2.043 61 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 61 L C 2.238 178.862 176.870 -0.411 0.000 1.075 61 L CA 2.072 56.652 54.840 -0.434 0.000 0.752 61 L CB -0.910 40.866 42.059 -0.471 0.000 0.891 61 L HN 0.089 nan 8.230 nan 0.000 0.432 62 A N -1.165 121.319 122.820 -0.560 0.000 1.930 62 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 62 A C 2.412 179.642 177.584 -0.590 0.000 1.175 62 A CA 1.485 52.995 52.037 -0.879 0.000 0.627 62 A CB -0.425 17.261 19.000 -2.191 0.000 0.815 62 A HN 0.439 nan 8.150 nan 0.000 0.443 63 R N -1.284 118.988 120.500 -0.381 0.000 2.075 63 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 63 R C 2.321 178.583 176.300 -0.064 0.000 1.126 63 R CA 1.391 57.409 56.100 -0.136 0.000 0.963 63 R CB -0.369 29.921 30.300 -0.017 0.000 0.858 63 R HN 0.562 nan 8.270 nan 0.000 0.435 64 M N 1.065 120.641 119.600 -0.039 0.000 2.080 64 M HA -0.170 4.309 4.480 -0.001 0.000 0.260 64 M C 1.892 178.150 176.300 -0.070 0.000 1.068 64 M CA 1.827 57.126 55.300 -0.002 0.000 1.109 64 M CB -0.359 32.292 32.600 0.084 0.000 1.342 64 M HN 0.188 nan 8.290 nan 0.000 0.405 65 L N -0.481 120.653 121.223 -0.149 0.000 2.093 65 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 65 L C 2.767 179.588 176.870 -0.083 0.000 1.085 65 L CA 1.345 56.099 54.840 -0.143 0.000 0.755 65 L CB -0.647 41.291 42.059 -0.202 0.000 0.904 65 L HN 0.406 nan 8.230 nan 0.000 0.435 66 M N -0.043 119.516 119.600 -0.068 0.000 2.117 66 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 66 M C 2.103 178.411 176.300 0.013 0.000 1.065 66 M CA 2.058 57.362 55.300 0.006 0.000 1.114 66 M CB -0.447 32.188 32.600 0.058 0.000 1.361 66 M HN 0.257 nan 8.290 nan 0.000 0.408 67 G N 0.629 109.431 108.800 0.004 0.000 2.499 67 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.221 67 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.221 67 G C 1.225 176.126 174.900 0.001 0.000 1.109 67 G CA 0.647 45.754 45.100 0.012 0.000 0.749 67 G HN 0.509 nan 8.290 nan 0.000 0.568 68 L N -0.005 121.206 121.223 -0.019 0.000 2.627 68 L HA 0.155 4.494 4.340 -0.001 0.000 0.232 68 L C 0.414 177.273 176.870 -0.018 0.000 1.150 68 L CA -0.051 54.772 54.840 -0.028 0.000 0.917 68 L CB -0.169 41.853 42.059 -0.062 0.000 1.104 68 L HN 0.040 nan 8.230 nan 0.000 0.445 69 D N 0.314 120.713 120.400 -0.001 0.000 2.870 69 D HA -0.156 4.484 4.640 -0.001 0.000 0.228 69 D C -0.335 175.969 176.300 0.008 0.000 1.147 69 D CA 0.845 54.851 54.000 0.010 0.000 0.757 69 D CB -1.008 39.800 40.800 0.013 0.000 1.091 69 D HN 0.117 nan 8.370 nan 0.000 0.429 70 L N 0.335 121.557 121.223 -0.001 0.000 2.325 70 L HA 0.420 4.760 4.340 -0.001 0.000 0.279 70 L C 0.679 177.576 176.870 0.045 0.000 1.054 70 L CA -0.389 54.459 54.840 0.014 0.000 0.804 70 L CB 1.294 43.344 42.059 -0.015 0.000 1.200 70 L HN 0.108 nan 8.230 nan 0.000 0.436 71 L N 3.878 125.129 121.223 0.047 0.000 2.261 71 L HA 0.456 4.795 4.340 -0.001 0.000 0.289 71 L C -0.854 176.158 176.870 0.238 0.000 1.059 71 L CA -0.518 54.366 54.840 0.073 0.000 0.816 71 L CB 0.746 42.721 42.059 -0.139 0.000 1.191 71 L HN 0.331 nan 8.230 nan 0.000 0.431 72 V N 5.615 125.715 119.914 0.310 0.000 2.539 72 V HA 0.517 4.636 4.120 -0.001 0.000 0.292 72 V C -0.185 176.275 176.094 0.611 0.000 1.045 72 V CA -0.451 62.064 62.300 0.358 0.000 0.945 72 V CB 1.232 33.158 31.823 0.171 0.000 0.993 72 V HN 0.667 nan 8.190 nan 0.000 0.464 73 F N 1.360 121.408 119.950 0.164 0.000 2.662 73 F HA 1.013 5.540 4.527 -0.001 0.000 0.312 73 F C -0.448 175.191 175.800 -0.268 0.000 1.113 73 F CA -1.222 56.783 58.000 0.009 0.000 0.951 73 F CB 1.424 40.456 39.000 0.054 0.000 1.344 73 F HN 0.802 nan 8.300 nan 0.000 0.462 74 A N 0.952 123.535 122.820 -0.396 0.000 2.586 74 A HA 0.803 5.122 4.320 -0.001 0.000 0.291 74 A C -2.085 175.412 177.584 -0.146 0.000 1.062 74 A CA -0.491 51.135 52.037 -0.685 0.000 0.666 74 A CB 1.241 19.974 19.000 -0.446 0.000 1.281 74 A HN 1.724 nan 8.150 nan 0.000 0.421 75 H N -0.855 118.224 119.070 0.015 0.000 2.980 75 H HA 0.759 5.315 4.556 -0.001 0.000 0.367 75 H C -1.683 173.722 175.328 0.128 0.000 1.206 75 H CA -1.035 55.095 56.048 0.137 0.000 1.126 75 H CB 0.705 30.604 29.762 0.229 0.000 1.838 75 H HN 0.322 nan 8.280 nan 0.000 0.552 76 D N 1.356 122.058 120.400 0.504 0.000 2.351 76 D HA 0.112 4.752 4.640 -0.001 0.000 0.251 76 D C 0.208 176.825 176.300 0.529 0.000 1.137 76 D CA -0.102 54.224 54.000 0.543 0.000 0.879 76 D CB 0.346 41.455 40.800 0.514 0.000 1.181 76 D HN 0.443 nan 8.370 nan 0.000 0.448 77 H N 0.141 119.548 119.070 0.562 0.000 2.757 77 H HA 0.071 4.626 4.556 -0.001 0.000 0.370 77 H C 0.561 176.183 175.328 0.491 0.000 1.172 77 H CA -0.423 55.840 56.048 0.359 0.000 1.426 77 H CB 0.456 30.104 29.762 -0.189 0.000 1.438 77 H HN 0.142 nan 8.280 nan 0.000 0.612 78 V N -0.633 119.646 119.914 0.608 0.000 2.720 78 V HA 0.229 4.349 4.120 -0.001 0.000 0.307 78 V C 1.386 177.812 176.094 0.554 0.000 1.071 78 V CA 0.380 62.947 62.300 0.445 0.000 1.199 78 V CB 0.028 32.017 31.823 0.276 0.000 0.900 78 V HN 1.086 nan 8.190 nan 0.000 0.494 79 G N 2.572 111.577 108.800 0.342 0.000 2.141 79 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.242 79 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.242 79 G C -0.171 174.716 174.900 -0.021 0.000 0.982 79 G CA 0.539 45.734 45.100 0.158 0.000 0.662 79 G HN 1.394 nan 8.290 nan 0.000 0.527 80 H N -1.421 117.779 119.070 0.216 0.000 2.851 80 H HA 0.600 5.155 4.556 -0.001 0.000 0.372 80 H C 0.924 176.343 175.328 0.152 0.000 1.158 80 H CA 0.685 56.856 56.048 0.204 0.000 1.159 80 H CB 1.450 31.443 29.762 0.386 0.000 1.757 80 H HN 1.236 nan 8.280 nan 0.000 0.546 81 G N 1.061 109.947 108.800 0.143 0.000 2.611 81 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.301 81 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.301 81 G C 0.539 175.410 174.900 -0.047 0.000 1.233 81 G CA 0.665 45.758 45.100 -0.012 0.000 0.993 81 G HN 0.674 nan 8.290 nan 0.000 0.553 82 Q N 0.571 120.329 119.800 -0.070 0.000 2.280 82 Q HA 0.375 4.714 4.340 -0.001 0.000 0.202 82 Q C 0.911 177.054 176.000 0.238 0.000 0.903 82 Q CA 0.329 56.082 55.803 -0.083 0.000 0.948 82 Q CB 0.387 28.841 28.738 -0.474 0.000 1.058 82 Q HN 0.360 nan 8.270 nan 0.000 0.493 83 S N 0.590 116.474 115.700 0.307 0.000 2.693 83 S HA 0.195 4.665 4.470 -0.001 0.000 0.276 83 S C 0.117 174.894 174.600 0.294 0.000 1.192 83 S CA -0.653 57.770 58.200 0.373 0.000 0.994 83 S CB 1.223 64.632 63.200 0.349 0.000 1.012 83 S HN 0.176 nan 8.310 nan 0.000 0.550 84 E N -0.114 120.243 120.200 0.262 0.000 2.376 84 E HA 0.549 4.899 4.350 -0.001 0.000 0.254 84 E C 0.255 176.946 176.600 0.151 0.000 1.213 84 E CA -0.075 56.442 56.400 0.195 0.000 0.945 84 E CB 0.577 30.379 29.700 0.169 0.000 1.057 84 E HN 0.842 nan 8.360 nan 0.000 0.479 85 G N 1.019 109.884 108.800 0.107 0.000 2.525 85 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.685 85 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.685 85 G C -0.867 174.062 174.900 0.048 0.000 1.285 85 G CA -0.734 44.415 45.100 0.082 0.000 0.849 85 G HN 0.571 nan 8.290 nan 0.000 0.653 86 E N 0.228 120.446 120.200 0.030 0.000 2.452 86 E HA 0.233 4.582 4.350 -0.001 0.000 0.261 86 E C 0.585 177.165 176.600 -0.034 0.000 0.987 86 E CA -0.381 56.019 56.400 0.000 0.000 0.926 86 E CB 0.366 30.069 29.700 0.004 0.000 0.934 86 E HN 0.400 nan 8.360 nan 0.000 0.452 87 R N 4.129 124.586 120.500 -0.071 0.000 2.538 87 R HA -0.012 4.328 4.340 -0.001 0.000 0.282 87 R C 0.240 176.394 176.300 -0.243 0.000 1.009 87 R CA 0.455 56.464 56.100 -0.152 0.000 1.063 87 R CB -0.323 29.896 30.300 -0.135 0.000 0.945 87 R HN 0.767 nan 8.270 nan 0.000 0.414 88 M N 0.369 119.706 119.600 -0.437 0.000 2.175 88 M HA -0.267 4.213 4.480 -0.001 0.000 0.192 88 M C -0.905 174.981 176.300 -0.690 0.000 0.473 88 M CA 0.726 55.584 55.300 -0.736 0.000 0.414 88 M CB -1.434 30.771 32.600 -0.658 0.000 1.069 88 M HN 0.150 nan 8.290 nan 0.000 0.933 89 V N -0.023 119.733 119.914 -0.264 0.000 2.841 89 V HA 0.855 4.974 4.120 -0.001 0.000 0.310 89 V C -0.646 175.567 176.094 0.198 0.000 1.090 89 V CA -0.744 61.579 62.300 0.038 0.000 0.930 89 V CB 2.686 34.525 31.823 0.026 0.000 1.014 89 V HN 0.171 nan 8.190 nan 0.000 0.425 90 V N 3.677 123.763 119.914 0.286 0.000 2.891 90 V HA 0.372 4.491 4.120 -0.001 0.000 0.304 90 V C 0.951 177.074 176.094 0.049 0.000 1.171 90 V CA 0.510 62.870 62.300 0.100 0.000 0.943 90 V CB 2.759 34.524 31.823 -0.098 0.000 1.037 90 V HN 1.058 nan 8.190 nan 0.000 0.427 91 S N 3.715 119.407 115.700 -0.013 0.000 2.368 91 S HA -0.047 4.423 4.470 -0.001 0.000 0.225 91 S C 0.476 175.077 174.600 0.002 0.000 1.030 91 S CA 1.537 59.739 58.200 0.003 0.000 0.999 91 S CB -0.132 63.063 63.200 -0.008 0.000 0.844 91 S HN 0.948 nan 8.310 nan 0.000 0.459 92 D N -1.811 118.565 120.400 -0.039 0.000 2.753 92 D HA 0.413 5.052 4.640 -0.001 0.000 0.224 92 D C -0.033 176.237 176.300 -0.050 0.000 1.213 92 D CA -0.763 53.240 54.000 0.006 0.000 0.833 92 D CB 0.737 41.558 40.800 0.036 0.000 1.607 92 D HN -0.069 nan 8.370 nan 0.000 0.463 93 F N 1.980 121.871 119.950 -0.099 0.000 2.202 93 F HA -0.102 4.424 4.527 -0.000 0.000 0.301 93 F C 1.920 177.673 175.800 -0.079 0.000 1.082 93 F CA 1.789 59.721 58.000 -0.113 0.000 1.313 93 F CB -0.133 38.870 39.000 0.006 0.000 1.024 93 F HN 0.669 nan 8.300 nan 0.000 0.495 94 H N -0.745 118.344 119.070 0.032 0.000 2.489 94 H HA -0.126 4.429 4.556 -0.001 0.000 0.295 94 H C 2.085 177.350 175.328 -0.105 0.000 1.082 94 H CA 1.618 57.668 56.048 0.003 0.000 1.295 94 H CB -0.293 29.484 29.762 0.025 0.000 1.380 94 H HN 0.153 nan 8.280 nan 0.000 0.548 95 V N 0.059 119.841 119.914 -0.220 0.000 2.324 95 V HA -0.293 3.827 4.120 -0.001 0.000 0.250 95 V C 1.927 177.856 176.094 -0.275 0.000 1.060 95 V CA 1.882 64.019 62.300 -0.271 0.000 1.042 95 V CB -0.728 30.901 31.823 -0.325 0.000 0.650 95 V HN 0.396 nan 8.190 nan 0.000 0.450 96 F N -0.301 119.464 119.950 -0.309 0.000 2.171 96 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 96 F C 2.294 177.918 175.800 -0.294 0.000 1.090 96 F CA 1.130 58.920 58.000 -0.351 0.000 1.293 96 F CB -1.290 37.280 39.000 -0.717 0.000 1.013 96 F HN -0.021 nan 8.300 nan 0.000 0.486 97 V N 0.158 119.958 119.914 -0.189 0.000 2.323 97 V HA -0.231 3.889 4.120 -0.001 0.000 0.244 97 V C 2.589 178.519 176.094 -0.272 0.000 1.041 97 V CA 1.876 64.033 62.300 -0.238 0.000 1.025 97 V CB -0.677 30.971 31.823 -0.293 0.000 0.656 97 V HN 0.230 nan 8.190 nan 0.000 0.451 98 R N 0.384 120.612 120.500 -0.453 0.000 2.096 98 R HA -0.239 4.101 4.340 -0.001 0.000 0.240 98 R C 1.945 178.198 176.300 -0.079 0.000 1.139 98 R CA 2.428 58.381 56.100 -0.245 0.000 0.952 98 R CB -0.454 29.728 30.300 -0.196 0.000 0.854 98 R HN 0.525 nan 8.270 nan 0.000 0.436 99 D N -0.095 120.284 120.400 -0.035 0.000 2.144 99 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 99 D C 2.020 178.421 176.300 0.168 0.000 0.978 99 D CA 1.022 55.046 54.000 0.039 0.000 0.833 99 D CB -0.224 40.590 40.800 0.022 0.000 0.961 99 D HN 0.115 nan 8.370 nan 0.000 0.470 100 V N 1.244 121.233 119.914 0.124 0.000 2.295 100 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 100 V C 2.652 178.697 176.094 -0.081 0.000 1.049 100 V CA 1.196 63.423 62.300 -0.122 0.000 1.024 100 V CB -0.516 31.057 31.823 -0.417 0.000 0.648 100 V HN 0.203 nan 8.190 nan 0.000 0.447 101 L N -0.221 120.984 121.223 -0.029 0.000 2.079 101 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 101 L C 2.649 179.564 176.870 0.075 0.000 1.081 101 L CA 2.058 56.916 54.840 0.031 0.000 0.752 101 L CB -0.605 41.458 42.059 0.006 0.000 0.896 101 L HN 0.476 nan 8.230 nan 0.000 0.433 102 Q N -0.364 119.484 119.800 0.079 0.000 2.046 102 Q HA -0.272 4.068 4.340 -0.001 0.000 0.200 102 Q C 2.199 178.314 176.000 0.193 0.000 0.975 102 Q CA 1.825 57.683 55.803 0.091 0.000 0.836 102 Q CB -0.186 28.576 28.738 0.041 0.000 0.896 102 Q HN 0.597 nan 8.270 nan 0.000 0.428 103 H N -0.875 118.289 119.070 0.156 0.000 2.353 103 H HA -0.090 4.466 4.556 -0.001 0.000 0.300 103 H C 2.033 177.565 175.328 0.339 0.000 1.090 103 H CA 1.173 57.400 56.048 0.298 0.000 1.327 103 H CB 0.392 30.466 29.762 0.521 0.000 1.383 103 H HN 0.155 nan 8.280 nan 0.000 0.508 104 V N 0.914 121.068 119.914 0.400 0.000 2.307 104 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 104 V C 1.797 178.027 176.094 0.227 0.000 1.045 104 V CA 1.978 64.508 62.300 0.384 0.000 1.024 104 V CB -0.338 31.695 31.823 0.350 0.000 0.651 104 V HN 0.515 nan 8.190 nan 0.000 0.449 105 D N 0.007 120.508 120.400 0.168 0.000 2.149 105 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 105 D C 2.436 178.794 176.300 0.097 0.000 0.990 105 D CA 1.683 55.748 54.000 0.108 0.000 0.839 105 D CB -0.266 40.574 40.800 0.067 0.000 0.948 105 D HN 0.362 nan 8.370 nan 0.000 0.460 106 S N -0.040 115.737 115.700 0.128 0.000 2.356 106 S HA -0.092 4.378 4.470 -0.001 0.000 0.223 106 S C 1.933 176.578 174.600 0.075 0.000 1.032 106 S CA 0.763 59.025 58.200 0.104 0.000 1.005 106 S CB -0.030 63.259 63.200 0.149 0.000 0.867 106 S HN 0.210 nan 8.310 nan 0.000 0.449 107 M N 1.357 120.984 119.600 0.045 0.000 2.159 107 M HA -0.053 4.427 4.480 -0.001 0.000 0.263 107 M C 2.108 178.440 176.300 0.054 0.000 1.063 107 M CA 1.354 56.611 55.300 -0.071 0.000 1.110 107 M CB -1.311 30.939 32.600 -0.584 0.000 1.374 107 M HN 0.382 nan 8.290 nan 0.000 0.411 108 Q N -0.249 119.586 119.800 0.058 0.000 2.172 108 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 108 Q C 2.043 178.074 176.000 0.051 0.000 0.964 108 Q CA 0.931 56.781 55.803 0.079 0.000 0.855 108 Q CB 0.028 28.813 28.738 0.079 0.000 0.918 108 Q HN 0.507 nan 8.270 nan 0.000 0.444 109 K N 0.687 121.104 120.400 0.028 0.000 2.032 109 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 109 K C 1.514 178.076 176.600 -0.065 0.000 1.048 109 K CA 1.552 57.832 56.287 -0.012 0.000 0.927 109 K CB -0.022 32.471 32.500 -0.013 0.000 0.712 109 K HN 0.164 nan 8.250 nan 0.000 0.441 110 D N -0.652 119.700 120.400 -0.080 0.000 2.219 110 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 110 D C 0.069 175.999 176.300 -0.617 0.000 0.970 110 D CA 1.271 55.095 54.000 -0.293 0.000 0.851 110 D CB 0.079 40.737 40.800 -0.238 0.000 0.943 110 D HN 0.250 nan 8.370 nan 0.000 0.488 111 Y N -0.439 119.828 120.300 -0.055 0.000 2.511 111 Y HA 0.307 4.856 4.550 -0.001 0.000 0.356 111 Y C -2.288 173.595 175.900 -0.029 0.000 1.002 111 Y CA -2.339 55.737 58.100 -0.039 0.000 1.127 111 Y CB 1.045 39.481 38.460 -0.040 0.000 1.137 111 Y HN -0.174 nan 8.280 nan 0.000 0.652 112 P HA 0.118 nan 4.420 nan 0.000 0.268 112 P C 1.156 178.474 177.300 0.030 0.000 1.208 112 P CA 1.385 64.497 63.100 0.020 0.000 0.777 112 P CB 0.950 32.642 31.700 -0.013 0.000 0.875 113 G N 0.408 109.213 108.800 0.007 0.000 2.284 113 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 113 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 113 G C 0.016 174.920 174.900 0.008 0.000 0.997 113 G CA -0.045 45.055 45.100 0.001 0.000 0.621 113 G HN 0.477 nan 8.290 nan 0.000 0.534 114 L N 2.535 123.780 121.223 0.036 0.000 2.417 114 L HA 0.404 4.743 4.340 -0.001 0.000 0.268 114 L C -1.336 175.542 176.870 0.012 0.000 1.158 114 L CA -1.844 53.025 54.840 0.049 0.000 0.819 114 L CB 0.589 42.702 42.059 0.090 0.000 1.112 114 L HN 0.023 nan 8.230 nan 0.000 0.458 115 P HA 0.130 nan 4.420 nan 0.000 0.274 115 P C -0.948 176.372 177.300 0.033 0.000 1.231 115 P CA -0.216 62.860 63.100 -0.040 0.000 0.790 115 P CB 1.677 33.366 31.700 -0.019 0.000 0.951 116 V N 3.615 123.487 119.914 -0.069 0.000 2.487 116 V HA 0.523 4.642 4.120 -0.001 0.000 0.298 116 V C -1.206 174.988 176.094 0.167 0.000 1.028 116 V CA -0.671 61.723 62.300 0.158 0.000 0.860 116 V CB 0.501 32.442 31.823 0.196 0.000 0.991 116 V HN 0.267 nan 8.190 nan 0.000 0.427 117 F N 5.791 125.929 119.950 0.313 0.000 2.483 117 F HA 0.699 5.225 4.527 -0.001 0.000 0.329 117 F C 0.092 176.007 175.800 0.191 0.000 1.064 117 F CA -0.716 57.447 58.000 0.272 0.000 0.986 117 F CB 1.799 40.916 39.000 0.195 0.000 1.218 117 F HN 0.261 nan 8.300 nan 0.000 0.484 118 L N 2.879 124.246 121.223 0.240 0.000 2.362 118 L HA 0.618 4.957 4.340 -0.001 0.000 0.271 118 L C -1.194 175.674 176.870 -0.003 0.000 1.002 118 L CA -0.786 54.075 54.840 0.035 0.000 0.818 118 L CB 2.254 44.197 42.059 -0.194 0.000 1.298 118 L HN 0.476 nan 8.230 nan 0.000 0.420 119 L N 1.869 123.033 121.223 -0.098 0.000 2.381 119 L HA 0.876 5.216 4.340 -0.001 0.000 0.274 119 L C -0.541 176.182 176.870 -0.246 0.000 0.988 119 L CA -0.088 54.639 54.840 -0.189 0.000 0.824 119 L CB 1.753 43.660 42.059 -0.254 0.000 1.263 119 L HN 0.681 nan 8.230 nan 0.000 0.410 120 G N 1.403 110.080 108.800 -0.204 0.000 2.638 120 G HA2 0.477 4.437 3.960 -0.001 0.000 0.302 120 G HA3 0.477 4.437 3.960 -0.001 0.000 0.302 120 G C -2.272 172.573 174.900 -0.092 0.000 1.365 120 G CA -0.448 44.551 45.100 -0.169 0.000 0.987 120 G HN 0.728 nan 8.290 nan 0.000 0.495 121 H N 1.136 120.116 119.070 -0.150 0.000 2.529 121 H HA 0.670 5.226 4.556 -0.001 0.000 0.348 121 H C 0.754 176.101 175.328 0.031 0.000 1.079 121 H CA 0.787 56.804 56.048 -0.052 0.000 1.198 121 H CB 1.719 31.513 29.762 0.053 0.000 1.521 121 H HN 0.901 nan 8.280 nan 0.000 0.514 122 S N 3.177 118.577 115.700 -0.499 0.000 4.116 122 S HA -0.390 4.080 4.470 -0.001 0.000 0.623 122 S C 1.757 176.287 174.600 -0.116 0.000 1.933 122 S CA 1.739 59.736 58.200 -0.339 0.000 4.224 122 S CB -1.434 61.492 63.200 -0.458 0.000 0.208 122 S HN 0.920 nan 8.310 nan 0.000 0.527 123 M N 1.389 120.966 119.600 -0.038 0.000 2.149 123 M HA -0.040 4.440 4.480 -0.001 0.000 0.261 123 M C 1.963 178.236 176.300 -0.045 0.000 1.064 123 M CA 2.575 57.881 55.300 0.010 0.000 1.102 123 M CB -1.068 31.572 32.600 0.067 0.000 1.369 123 M HN 0.691 nan 8.290 nan 0.000 0.408 124 G N -0.757 107.993 108.800 -0.084 0.000 2.450 124 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.220 124 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.220 124 G C 1.345 176.191 174.900 -0.089 0.000 1.130 124 G CA 0.886 45.926 45.100 -0.100 0.000 0.760 124 G HN 0.625 nan 8.290 nan 0.000 0.557 125 G N 0.817 109.564 108.800 -0.089 0.000 2.403 125 G HA2 0.145 4.104 3.960 -0.001 0.000 0.216 125 G HA3 0.145 4.104 3.960 -0.001 0.000 0.216 125 G C 2.014 176.856 174.900 -0.096 0.000 1.154 125 G CA 1.303 46.339 45.100 -0.107 0.000 0.784 125 G HN 0.578 nan 8.290 nan 0.000 0.538 126 A N 0.935 123.721 122.820 -0.055 0.000 1.902 126 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 126 A C 2.371 179.988 177.584 0.056 0.000 1.181 126 A CA 1.219 53.240 52.037 -0.027 0.000 0.623 126 A CB -0.364 18.610 19.000 -0.043 0.000 0.818 126 A HN 0.370 nan 8.150 nan 0.000 0.443 127 I N -0.172 120.448 120.570 0.082 0.000 2.208 127 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 127 I C 2.973 179.053 176.117 -0.060 0.000 1.097 127 I CA 1.145 62.459 61.300 0.023 0.000 1.363 127 I CB -0.390 37.506 38.000 -0.173 0.000 1.051 127 I HN 0.360 nan 8.210 nan 0.000 0.413 128 A N 1.055 123.814 122.820 -0.101 0.000 1.902 128 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 128 A C 2.317 179.794 177.584 -0.178 0.000 1.181 128 A CA 1.482 53.418 52.037 -0.169 0.000 0.623 128 A CB -0.830 18.069 19.000 -0.168 0.000 0.818 128 A HN 0.366 nan 8.150 nan 0.000 0.443 129 I N -0.297 120.188 120.570 -0.142 0.000 2.118 129 I HA -0.301 3.868 4.170 -0.001 0.000 0.241 129 I C 2.341 178.410 176.117 -0.079 0.000 1.070 129 I CA 1.472 62.690 61.300 -0.137 0.000 1.327 129 I CB -0.340 37.574 38.000 -0.145 0.000 1.034 129 I HN 0.296 nan 8.210 nan 0.000 0.405 130 L N -0.346 120.858 121.223 -0.032 0.000 2.201 130 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 130 L C 2.534 179.413 176.870 0.015 0.000 1.105 130 L CA 1.126 55.980 54.840 0.023 0.000 0.775 130 L CB -0.854 41.266 42.059 0.102 0.000 0.913 130 L HN 0.269 nan 8.230 nan 0.000 0.440 131 T N 0.051 114.574 114.554 -0.052 0.000 2.701 131 T HA -0.135 4.215 4.350 -0.001 0.000 0.263 131 T C 2.082 176.764 174.700 -0.030 0.000 1.040 131 T CA 1.360 63.415 62.100 -0.076 0.000 1.147 131 T CB -0.214 68.529 68.868 -0.207 0.000 0.865 131 T HN 0.426 nan 8.240 nan 0.000 0.426 132 A N 1.415 124.145 122.820 -0.151 0.000 1.940 132 A HA 0.112 4.432 4.320 -0.001 0.000 0.219 132 A C 2.591 180.241 177.584 0.110 0.000 1.176 132 A CA 1.896 53.938 52.037 0.009 0.000 0.631 132 A CB -1.023 17.936 19.000 -0.068 0.000 0.814 132 A HN 0.512 nan 8.150 nan 0.000 0.446 133 A N -0.548 122.302 122.820 0.051 0.000 1.930 133 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 133 A C 1.981 179.611 177.584 0.076 0.000 1.175 133 A CA 1.639 53.712 52.037 0.060 0.000 0.627 133 A CB -0.478 18.541 19.000 0.032 0.000 0.815 133 A HN 0.649 nan 8.150 nan 0.000 0.443 134 E N -0.365 119.886 120.200 0.085 0.000 2.204 134 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 134 E C 0.390 177.038 176.600 0.080 0.000 0.990 134 E CA 0.528 56.981 56.400 0.087 0.000 0.821 134 E CB 0.048 29.814 29.700 0.110 0.000 0.750 134 E HN 0.471 nan 8.360 nan 0.000 0.477 135 R N 1.177 121.747 120.500 0.116 0.000 2.651 135 R HA 0.274 4.614 4.340 -0.001 0.000 0.282 135 R C -2.622 173.773 176.300 0.158 0.000 1.565 135 R CA -1.856 54.300 56.100 0.094 0.000 1.661 135 R CB 1.372 31.665 30.300 -0.013 0.000 1.189 135 R HN 0.032 nan 8.270 nan 0.000 0.621 136 P HA -0.019 nan 4.420 nan 0.000 0.264 136 P C 0.913 178.280 177.300 0.112 0.000 1.193 136 P CA 0.971 64.141 63.100 0.117 0.000 0.763 136 P CB 0.791 32.538 31.700 0.079 0.000 0.810 137 G N 1.849 110.718 108.800 0.115 0.000 2.205 137 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.261 137 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.261 137 G C 0.996 175.926 174.900 0.049 0.000 0.980 137 G CA 0.762 45.905 45.100 0.071 0.000 0.632 137 G HN 0.676 nan 8.290 nan 0.000 0.533 138 H N -0.713 118.334 119.070 -0.038 0.000 2.431 138 H HA 0.481 5.036 4.556 -0.001 0.000 0.295 138 H C 0.851 175.960 175.328 -0.366 0.000 1.038 138 H CA 0.573 56.490 56.048 -0.218 0.000 1.360 138 H CB 0.044 29.616 29.762 -0.317 0.000 1.433 138 H HN 0.333 nan 8.280 nan 0.000 0.536 139 F N -0.382 119.606 119.950 0.062 0.000 2.385 139 F HA 0.377 4.904 4.527 -0.001 0.000 0.336 139 F C 1.363 177.058 175.800 -0.175 0.000 1.100 139 F CA -0.077 57.892 58.000 -0.052 0.000 1.116 139 F CB 1.343 40.363 39.000 0.033 0.000 1.166 139 F HN 0.146 nan 8.300 nan 0.000 0.511 140 A N 2.377 125.044 122.820 -0.254 0.000 1.968 140 A HA 0.446 4.765 4.320 -0.001 0.000 0.217 140 A C 1.060 178.429 177.584 -0.358 0.000 1.169 140 A CA 1.301 53.054 52.037 -0.473 0.000 0.638 140 A CB -0.647 17.809 19.000 -0.906 0.000 0.812 140 A HN 0.952 nan 8.150 nan 0.000 0.446 141 G N -2.503 106.160 108.800 -0.229 0.000 2.451 141 G HA2 0.481 4.441 3.960 -0.001 0.000 0.292 141 G HA3 0.481 4.441 3.960 -0.001 0.000 0.292 141 G C -1.235 173.947 174.900 0.470 0.000 1.427 141 G CA -0.225 45.103 45.100 0.379 0.000 0.792 141 G HN 0.321 nan 8.290 nan 0.000 0.498 142 M N 0.952 120.821 119.600 0.449 0.000 2.326 142 M HA 0.646 5.126 4.480 -0.001 0.000 0.292 142 M C -1.532 174.717 176.300 -0.085 0.000 1.081 142 M CA -0.777 54.617 55.300 0.158 0.000 0.919 142 M CB 2.248 34.888 32.600 0.066 0.000 1.634 142 M HN 0.347 nan 8.290 nan 0.000 0.451 143 V N 6.187 126.009 119.914 -0.152 0.000 2.384 143 V HA 0.489 4.609 4.120 -0.001 0.000 0.287 143 V C -0.627 175.340 176.094 -0.212 0.000 1.020 143 V CA -0.565 61.555 62.300 -0.300 0.000 0.850 143 V CB 1.602 33.249 31.823 -0.292 0.000 0.987 143 V HN 0.763 nan 8.190 nan 0.000 0.436 144 L N 6.400 127.507 121.223 -0.193 0.000 2.305 144 L HA 0.619 4.958 4.340 -0.001 0.000 0.284 144 L C -0.646 176.160 176.870 -0.107 0.000 1.013 144 L CA -0.428 54.321 54.840 -0.151 0.000 0.819 144 L CB 1.842 43.800 42.059 -0.168 0.000 1.227 144 L HN 0.494 nan 8.230 nan 0.000 0.417 145 I N 2.831 123.362 120.570 -0.066 0.000 2.328 145 I HA 0.132 4.301 4.170 -0.001 0.000 0.287 145 I C 0.458 176.607 176.117 0.053 0.000 1.012 145 I CA -0.477 60.831 61.300 0.012 0.000 1.195 145 I CB 1.479 39.496 38.000 0.027 0.000 1.350 145 I HN 0.795 nan 8.210 nan 0.000 0.464 146 S N 4.903 120.599 115.700 -0.007 0.000 3.336 146 S HA -0.113 4.357 4.470 -0.001 0.000 0.362 146 S C -2.098 172.458 174.600 -0.072 0.000 0.941 146 S CA -0.619 57.553 58.200 -0.047 0.000 1.297 146 S CB -1.899 61.226 63.200 -0.124 0.000 0.915 146 S HN 0.539 nan 8.310 nan 0.000 0.527 147 P HA 0.275 nan 4.420 nan 0.000 0.269 147 P C 0.227 177.490 177.300 -0.061 0.000 1.209 147 P CA -0.629 62.416 63.100 -0.093 0.000 0.776 147 P CB 0.609 32.235 31.700 -0.122 0.000 0.876 148 L N 4.554 125.740 121.223 -0.063 0.000 2.407 148 L HA 0.081 4.421 4.340 -0.001 0.000 0.282 148 L C 0.444 177.261 176.870 -0.089 0.000 1.110 148 L CA 0.567 55.372 54.840 -0.058 0.000 0.863 148 L CB -0.311 41.714 42.059 -0.057 0.000 1.207 148 L HN 0.183 nan 8.230 nan 0.000 0.454 149 V N 5.158 125.023 119.914 -0.082 0.000 3.431 149 V HA 0.277 4.397 4.120 -0.001 0.000 0.255 149 V C -0.091 175.952 176.094 -0.084 0.000 1.403 149 V CA -0.054 62.190 62.300 -0.094 0.000 1.101 149 V CB 0.843 32.611 31.823 -0.092 0.000 0.891 149 V HN 0.596 nan 8.190 nan 0.000 0.446 150 L N 1.130 122.312 121.223 -0.068 0.000 2.362 150 L HA 0.886 5.226 4.340 -0.001 0.000 0.275 150 L C 0.192 177.026 176.870 -0.060 0.000 0.998 150 L CA -0.536 54.269 54.840 -0.059 0.000 0.820 150 L CB 1.461 43.496 42.059 -0.040 0.000 1.270 150 L HN 0.090 nan 8.230 nan 0.000 0.415 151 A N 3.250 126.030 122.820 -0.065 0.000 2.511 151 A HA 0.185 4.505 4.320 -0.001 0.000 0.242 151 A C 0.131 177.690 177.584 -0.041 0.000 1.069 151 A CA -0.088 51.915 52.037 -0.057 0.000 0.763 151 A CB -0.310 18.651 19.000 -0.066 0.000 1.001 151 A HN 0.769 nan 8.150 nan 0.000 0.498 152 N N 2.819 121.499 118.700 -0.033 0.000 2.434 152 N HA 0.230 4.969 4.740 -0.001 0.000 0.273 152 N C -2.290 173.209 175.510 -0.018 0.000 1.210 152 N CA -1.411 51.622 53.050 -0.027 0.000 0.992 152 N CB -0.223 38.246 38.487 -0.030 0.000 1.355 152 N HN 0.296 nan 8.380 nan 0.000 0.495 153 P HA -0.218 nan 4.420 nan 0.000 0.016 153 P C -0.954 176.342 177.300 -0.006 0.000 0.572 153 P CA 0.819 63.911 63.100 -0.014 0.000 1.031 153 P CB -0.423 31.271 31.700 -0.010 0.000 1.899 154 E N 0.301 120.499 120.200 -0.003 0.000 2.052 154 E HA 0.183 4.532 4.350 -0.001 0.000 0.283 154 E C 0.720 177.336 176.600 0.027 0.000 1.071 154 E CA -0.231 56.181 56.400 0.020 0.000 0.851 154 E CB 0.240 29.964 29.700 0.039 0.000 1.066 154 E HN 0.292 nan 8.360 nan 0.000 0.396 155 S N 1.572 117.291 115.700 0.032 0.000 2.553 155 S HA -0.023 4.447 4.470 -0.001 0.000 0.271 155 S C 1.416 176.060 174.600 0.074 0.000 1.362 155 S CA 0.071 58.293 58.200 0.036 0.000 1.010 155 S CB 0.781 64.001 63.200 0.035 0.000 0.865 155 S HN 0.494 nan 8.310 nan 0.000 0.543 156 A N 1.235 124.092 122.820 0.062 0.000 2.019 156 A HA -0.000 4.319 4.320 -0.001 0.000 0.219 156 A C 2.269 179.947 177.584 0.156 0.000 1.164 156 A CA 1.848 53.956 52.037 0.118 0.000 0.644 156 A CB -1.547 17.493 19.000 0.066 0.000 0.805 156 A HN 0.883 nan 8.150 nan 0.000 0.449 157 T N -0.750 113.861 114.554 0.094 0.000 2.770 157 T HA -0.085 4.264 4.350 -0.001 0.000 0.263 157 T C 2.094 176.836 174.700 0.069 0.000 1.039 157 T CA 1.855 63.996 62.100 0.068 0.000 1.142 157 T CB -0.410 68.483 68.868 0.041 0.000 0.868 157 T HN 0.520 nan 8.240 nan 0.000 0.435 158 T N 1.938 116.539 114.554 0.078 0.000 2.652 158 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 158 T C 1.556 176.317 174.700 0.103 0.000 1.039 158 T CA 1.334 63.478 62.100 0.074 0.000 1.153 158 T CB -0.572 68.338 68.868 0.070 0.000 0.863 158 T HN 0.387 nan 8.240 nan 0.000 0.428 159 F N 2.171 122.118 119.950 -0.005 0.000 2.192 159 F HA -0.106 4.421 4.527 -0.000 0.000 0.301 159 F C 1.885 177.683 175.800 -0.004 0.000 1.079 159 F CA 1.122 59.117 58.000 -0.007 0.000 1.303 159 F CB -0.196 38.797 39.000 -0.012 0.000 1.024 159 F HN -0.106 nan 8.300 nan 0.000 0.494 160 K N 0.922 121.272 120.400 -0.082 0.000 2.519 160 K HA -0.061 4.258 4.320 -0.001 0.000 0.196 160 K C 2.347 178.847 176.600 -0.167 0.000 1.041 160 K CA 1.035 57.222 56.287 -0.166 0.000 0.954 160 K CB -1.280 31.204 32.500 -0.027 0.000 0.774 160 K HN 0.464 nan 8.250 nan 0.000 0.480 161 V N -0.828 119.007 119.914 -0.132 0.000 2.636 161 V HA -0.238 3.882 4.120 -0.001 0.000 0.258 161 V C 1.954 177.947 176.094 -0.168 0.000 1.092 161 V CA 1.359 63.594 62.300 -0.108 0.000 1.110 161 V CB -0.759 31.028 31.823 -0.061 0.000 0.685 161 V HN 0.197 nan 8.190 nan 0.000 0.481 162 L N 1.154 122.180 121.223 -0.328 0.000 2.103 162 L HA -0.241 4.099 4.340 -0.001 0.000 0.215 162 L C 2.707 179.461 176.870 -0.193 0.000 1.080 162 L CA 3.001 57.632 54.840 -0.348 0.000 0.764 162 L CB -1.600 40.082 42.059 -0.627 0.000 0.890 162 L HN 0.516 nan 8.230 nan 0.000 0.435 163 A N -0.289 122.433 122.820 -0.164 0.000 1.908 163 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 163 A C 2.416 179.960 177.584 -0.066 0.000 1.181 163 A CA 2.117 54.098 52.037 -0.094 0.000 0.627 163 A CB -0.824 18.133 19.000 -0.072 0.000 0.818 163 A HN 0.583 nan 8.150 nan 0.000 0.445 164 A N -0.894 121.887 122.820 -0.064 0.000 2.066 164 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 164 A C 2.028 179.594 177.584 -0.030 0.000 1.157 164 A CA 1.587 53.602 52.037 -0.037 0.000 0.670 164 A CB -0.394 18.591 19.000 -0.026 0.000 0.804 164 A HN 0.548 nan 8.150 nan 0.000 0.453 165 K N 0.274 120.648 120.400 -0.045 0.000 2.074 165 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 165 K C 1.739 178.328 176.600 -0.018 0.000 1.048 165 K CA 1.926 58.197 56.287 -0.027 0.000 0.926 165 K CB -0.334 32.141 32.500 -0.042 0.000 0.713 165 K HN 0.496 nan 8.250 nan 0.000 0.444 166 V N -0.941 118.957 119.914 -0.027 0.000 3.380 166 V HA -0.061 4.059 4.120 -0.001 0.000 0.268 166 V C 1.662 177.748 176.094 -0.013 0.000 1.168 166 V CA 0.977 63.267 62.300 -0.018 0.000 1.156 166 V CB -0.471 31.338 31.823 -0.022 0.000 0.785 166 V HN 0.181 nan 8.190 nan 0.000 0.487 167 L N -0.063 121.151 121.223 -0.015 0.000 2.249 167 L HA 0.144 4.483 4.340 -0.001 0.000 0.207 167 L C 2.394 179.263 176.870 -0.001 0.000 1.090 167 L CA 1.105 55.940 54.840 -0.008 0.000 0.802 167 L CB -0.712 41.340 42.059 -0.011 0.000 0.947 167 L HN 0.329 nan 8.230 nan 0.000 0.453 168 N N 0.537 119.238 118.700 0.002 0.000 2.515 168 N HA -0.009 4.730 4.740 -0.001 0.000 0.185 168 N C 1.657 177.174 175.510 0.012 0.000 1.109 168 N CA 0.598 53.656 53.050 0.012 0.000 0.903 168 N CB 0.268 38.769 38.487 0.023 0.000 0.969 168 N HN 0.330 nan 8.380 nan 0.000 0.450 169 L N -0.753 120.474 121.223 0.006 0.000 2.249 169 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 169 L C 2.216 179.088 176.870 0.004 0.000 1.090 169 L CA 0.349 55.192 54.840 0.005 0.000 0.802 169 L CB -0.329 41.732 42.059 0.002 0.000 0.947 169 L HN -0.020 nan 8.230 nan 0.000 0.453 170 V N 0.384 120.298 119.914 0.001 0.000 2.273 170 V HA -0.044 4.076 4.120 -0.001 0.000 0.242 170 V C 0.788 176.884 176.094 0.003 0.000 1.035 170 V CA 1.061 63.362 62.300 0.001 0.000 1.013 170 V CB 0.230 32.052 31.823 -0.001 0.000 0.652 170 V HN 0.229 nan 8.190 nan 0.000 0.452 171 L N 1.174 122.399 121.223 0.004 0.000 2.366 171 L HA 0.445 4.785 4.340 -0.001 0.000 0.266 171 L C -1.992 174.884 176.870 0.011 0.000 1.010 171 L CA -1.353 53.491 54.840 0.007 0.000 0.879 171 L CB 1.596 43.658 42.059 0.006 0.000 1.228 171 L HN 0.102 nan 8.230 nan 0.000 0.439 172 P HA -0.041 nan 4.420 nan 0.000 0.221 172 P C 0.756 178.071 177.300 0.025 0.000 1.150 172 P CA 1.062 64.174 63.100 0.019 0.000 0.800 172 P CB 0.313 32.023 31.700 0.017 0.000 0.787 173 N N -0.848 117.863 118.700 0.019 0.000 2.322 173 N HA 0.030 4.770 4.740 -0.001 0.000 0.194 173 N C 0.280 175.803 175.510 0.023 0.000 1.126 173 N CA -0.176 52.886 53.050 0.019 0.000 0.845 173 N CB -0.673 37.820 38.487 0.011 0.000 0.976 173 N HN 0.074 nan 8.380 nan 0.000 0.475 174 L N 0.989 122.226 121.223 0.024 0.000 2.601 174 L HA -0.024 4.315 4.340 -0.001 0.000 0.277 174 L C 0.124 177.015 176.870 0.035 0.000 1.219 174 L CA 0.713 55.568 54.840 0.024 0.000 0.915 174 L CB 0.247 42.318 42.059 0.019 0.000 1.160 174 L HN -0.075 nan 8.230 nan 0.000 0.494 175 S N 4.041 119.761 115.700 0.034 0.000 2.532 175 S HA 0.346 4.815 4.470 -0.001 0.000 0.301 175 S C 0.548 175.173 174.600 0.042 0.000 1.083 175 S CA -0.663 57.564 58.200 0.044 0.000 1.025 175 S CB 1.719 64.943 63.200 0.039 0.000 1.056 175 S HN 0.672 nan 8.310 nan 0.000 0.494 176 L N 3.100 124.356 121.223 0.054 0.000 2.217 176 L HA 0.302 4.642 4.340 -0.001 0.000 0.211 176 L C 0.840 177.734 176.870 0.040 0.000 1.107 176 L CA 1.904 56.772 54.840 0.047 0.000 0.783 176 L CB -0.942 41.150 42.059 0.056 0.000 0.919 176 L HN 1.006 nan 8.230 nan 0.000 0.442 177 G N -0.805 108.022 108.800 0.044 0.000 2.697 177 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.686 177 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.686 177 G C -2.764 172.161 174.900 0.041 0.000 1.179 177 G CA -0.487 44.635 45.100 0.037 0.000 0.765 177 G HN 0.250 nan 8.290 nan 0.000 0.649 178 P HA 0.578 nan 4.420 nan 0.000 0.276 178 P C 0.491 177.817 177.300 0.043 0.000 1.244 178 P CA -0.545 62.586 63.100 0.052 0.000 0.801 178 P CB 0.877 32.608 31.700 0.052 0.000 1.006 179 I N -1.967 118.633 120.570 0.050 0.000 2.612 179 I HA 0.412 4.581 4.170 -0.001 0.000 0.295 179 I C 0.194 176.326 176.117 0.027 0.000 1.011 179 I CA -0.725 60.589 61.300 0.024 0.000 1.326 179 I CB 0.481 38.485 38.000 0.006 0.000 1.427 179 I HN 0.066 nan 8.210 nan 0.000 0.537 180 D N 3.163 123.565 120.400 0.002 0.000 2.371 180 D HA 0.051 4.690 4.640 -0.001 0.000 0.256 180 D C 1.173 177.469 176.300 -0.008 0.000 1.193 180 D CA 0.188 54.191 54.000 0.006 0.000 0.881 180 D CB 1.311 42.106 40.800 -0.008 0.000 1.143 180 D HN 0.729 nan 8.370 nan 0.000 0.473 181 S N 1.799 117.511 115.700 0.020 0.000 2.474 181 S HA -0.175 4.295 4.470 -0.001 0.000 0.235 181 S C 1.712 176.288 174.600 -0.041 0.000 0.997 181 S CA 0.881 59.064 58.200 -0.027 0.000 0.949 181 S CB -0.384 62.870 63.200 0.089 0.000 0.766 181 S HN 0.436 nan 8.310 nan 0.000 0.517 182 S N 0.879 116.585 115.700 0.010 0.000 2.555 182 S HA 0.114 4.584 4.470 -0.001 0.000 0.230 182 S C 1.469 176.121 174.600 0.086 0.000 0.978 182 S CA 0.414 58.647 58.200 0.056 0.000 0.934 182 S CB -0.574 62.667 63.200 0.069 0.000 0.766 182 S HN 0.351 nan 8.310 nan 0.000 0.533 183 V N 1.649 121.542 119.914 -0.035 0.000 2.970 183 V HA -0.015 4.105 4.120 -0.001 0.000 0.260 183 V C 2.198 178.247 176.094 -0.075 0.000 1.100 183 V CA 0.848 63.038 62.300 -0.184 0.000 1.122 183 V CB -0.639 31.071 31.823 -0.189 0.000 0.721 183 V HN 0.451 nan 8.190 nan 0.000 0.483 184 L N -0.621 120.610 121.223 0.012 0.000 2.027 184 L HA 0.082 4.422 4.340 -0.001 0.000 0.206 184 L C 1.105 178.078 176.870 0.172 0.000 1.074 184 L CA 1.705 56.563 54.840 0.030 0.000 0.745 184 L CB -0.633 41.308 42.059 -0.197 0.000 0.898 184 L HN 0.511 nan 8.230 nan 0.000 0.433 185 S N -2.377 113.455 115.700 0.219 0.000 2.552 185 S HA 0.374 4.843 4.470 -0.001 0.000 0.272 185 S C 0.591 175.146 174.600 -0.076 0.000 1.150 185 S CA -0.685 57.556 58.200 0.068 0.000 0.849 185 S CB 1.355 64.522 63.200 -0.055 0.000 1.113 185 S HN 0.115 nan 8.310 nan 0.000 0.458 186 R N 1.210 121.483 120.500 -0.378 0.000 2.193 186 R HA 0.115 4.455 4.340 -0.001 0.000 0.213 186 R C 0.403 176.588 176.300 -0.191 0.000 1.055 186 R CA 0.360 56.204 56.100 -0.427 0.000 0.995 186 R CB -0.082 29.897 30.300 -0.535 0.000 0.893 186 R HN 0.551 nan 8.270 nan 0.000 0.459 187 N N 1.591 120.201 118.700 -0.150 0.000 2.405 187 N HA -0.030 4.710 4.740 -0.001 0.000 0.260 187 N C 0.390 175.862 175.510 -0.064 0.000 1.152 187 N CA 0.276 53.264 53.050 -0.103 0.000 0.948 187 N CB 0.939 39.362 38.487 -0.108 0.000 1.111 187 N HN -0.148 nan 8.380 nan 0.000 0.485 188 K N 2.299 122.672 120.400 -0.046 0.000 2.097 188 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 188 K C 1.376 177.969 176.600 -0.011 0.000 1.050 188 K CA 1.091 57.367 56.287 -0.019 0.000 0.938 188 K CB -0.503 31.989 32.500 -0.013 0.000 0.718 188 K HN 0.559 nan 8.250 nan 0.000 0.442 189 T N 1.959 116.499 114.554 -0.022 0.000 2.665 189 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 189 T C 1.619 176.313 174.700 -0.009 0.000 1.035 189 T CA 1.326 63.416 62.100 -0.017 0.000 1.151 189 T CB -0.038 68.812 68.868 -0.031 0.000 0.862 189 T HN 0.226 nan 8.240 nan 0.000 0.438 190 E N 0.669 120.854 120.200 -0.025 0.000 2.106 190 E HA -0.055 4.295 4.350 -0.001 0.000 0.192 190 E C 2.537 179.153 176.600 0.026 0.000 0.984 190 E CA 0.598 56.985 56.400 -0.021 0.000 0.806 190 E CB -0.553 29.105 29.700 -0.071 0.000 0.750 190 E HN 0.346 nan 8.360 nan 0.000 0.458 191 V N 2.196 122.121 119.914 0.019 0.000 2.332 191 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 191 V C 1.823 177.989 176.094 0.120 0.000 1.055 191 V CA 2.092 64.426 62.300 0.057 0.000 1.038 191 V CB -0.474 31.369 31.823 0.034 0.000 0.651 191 V HN 0.108 nan 8.190 nan 0.000 0.450 192 D N -0.258 120.184 120.400 0.071 0.000 2.149 192 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 192 D C 2.093 178.433 176.300 0.067 0.000 0.972 192 D CA 1.023 55.062 54.000 0.065 0.000 0.835 192 D CB -0.167 40.652 40.800 0.032 0.000 0.966 192 D HN 0.390 nan 8.370 nan 0.000 0.476 193 I N 0.201 120.807 120.570 0.061 0.000 2.208 193 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 193 I C 2.314 178.478 176.117 0.078 0.000 1.097 193 I CA 1.021 62.350 61.300 0.050 0.000 1.363 193 I CB -0.243 37.776 38.000 0.031 0.000 1.051 193 I HN 0.023 nan 8.210 nan 0.000 0.413 194 Y N 1.943 122.240 120.300 -0.005 0.000 2.181 194 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 194 Y C 2.294 178.207 175.900 0.022 0.000 1.146 194 Y CA 1.743 59.850 58.100 0.011 0.000 1.164 194 Y CB -0.235 38.233 38.460 0.013 0.000 0.982 194 Y HN 0.167 nan 8.280 nan 0.000 0.515 195 N N -0.352 118.423 118.700 0.125 0.000 2.459 195 N HA -0.104 4.635 4.740 -0.001 0.000 0.181 195 N C 1.550 177.028 175.510 -0.052 0.000 1.046 195 N CA 1.328 54.395 53.050 0.028 0.000 0.904 195 N CB -0.227 38.328 38.487 0.114 0.000 0.964 195 N HN 0.512 nan 8.380 nan 0.000 0.444 196 S N -1.450 114.224 115.700 -0.042 0.000 2.539 196 S HA 0.087 4.557 4.470 -0.001 0.000 0.221 196 S C 0.152 174.714 174.600 -0.064 0.000 0.987 196 S CA -0.581 57.592 58.200 -0.045 0.000 0.929 196 S CB 0.406 63.595 63.200 -0.017 0.000 0.832 196 S HN -0.034 nan 8.310 nan 0.000 0.492 197 D N 3.701 124.046 120.400 -0.092 0.000 2.343 197 D HA 0.237 4.876 4.640 -0.001 0.000 0.255 197 D C -1.342 174.889 176.300 -0.115 0.000 1.187 197 D CA -1.923 52.032 54.000 -0.074 0.000 0.875 197 D CB 1.735 42.518 40.800 -0.029 0.000 1.136 197 D HN 0.104 nan 8.370 nan 0.000 0.469 198 P HA -0.024 nan 4.420 nan 0.000 0.229 198 P C 1.356 178.549 177.300 -0.178 0.000 1.160 198 P CA 0.422 63.443 63.100 -0.131 0.000 0.777 198 P CB 0.470 32.100 31.700 -0.117 0.000 0.814 199 L N -0.995 120.075 121.223 -0.255 0.000 2.558 199 L HA 0.186 4.526 4.340 -0.001 0.000 0.225 199 L C 1.283 178.011 176.870 -0.238 0.000 1.128 199 L CA -0.081 54.523 54.840 -0.394 0.000 0.868 199 L CB -0.153 41.341 42.059 -0.942 0.000 1.006 199 L HN -0.139 nan 8.230 nan 0.000 0.454 200 I N -0.212 120.282 120.570 -0.127 0.000 2.395 200 I HA 0.027 4.197 4.170 -0.001 0.000 0.289 200 I C 0.072 176.125 176.117 -0.107 0.000 1.023 200 I CA -0.338 60.917 61.300 -0.074 0.000 1.350 200 I CB 1.528 39.392 38.000 -0.226 0.000 1.409 200 I HN 0.032 nan 8.210 nan 0.000 0.507 201 C N 7.211 126.480 119.300 -0.051 0.000 2.303 201 C HA 0.305 4.764 4.460 -0.001 0.000 0.341 201 C C 1.480 176.460 174.990 -0.016 0.000 1.244 201 C CA -0.472 58.510 59.018 -0.059 0.000 1.765 201 C CB -0.496 27.191 27.740 -0.088 0.000 2.379 201 C HN 0.857 nan 8.230 nan 0.000 0.530 202 R N 3.456 123.940 120.500 -0.027 0.000 2.362 202 R HA 0.241 4.581 4.340 -0.001 0.000 0.227 202 R C 1.018 177.346 176.300 0.047 0.000 0.905 202 R CA -0.062 56.057 56.100 0.031 0.000 1.067 202 R CB 0.272 30.572 30.300 -0.001 0.000 1.078 202 R HN 0.811 nan 8.270 nan 0.000 0.516 203 A N 0.757 123.587 122.820 0.017 0.000 2.466 203 A HA 0.405 4.725 4.320 -0.001 0.000 0.238 203 A C 0.675 178.284 177.584 0.042 0.000 1.074 203 A CA 0.084 52.132 52.037 0.017 0.000 0.774 203 A CB 0.112 19.107 19.000 -0.008 0.000 1.015 203 A HN 0.309 nan 8.150 nan 0.000 0.498 204 G N -0.580 108.246 108.800 0.043 0.000 2.614 204 G HA2 0.412 4.372 3.960 -0.001 0.000 0.239 204 G HA3 0.412 4.372 3.960 -0.001 0.000 0.239 204 G C -0.029 174.915 174.900 0.073 0.000 1.240 204 G CA -0.464 44.672 45.100 0.060 0.000 0.842 204 G HN 0.978 nan 8.290 nan 0.000 0.584 205 L N 0.803 122.091 121.223 0.107 0.000 2.500 205 L HA 0.203 4.542 4.340 -0.001 0.000 0.272 205 L C 0.868 177.830 176.870 0.152 0.000 1.149 205 L CA 0.005 54.944 54.840 0.166 0.000 0.897 205 L CB -0.185 41.988 42.059 0.190 0.000 1.178 205 L HN 0.438 nan 8.230 nan 0.000 0.473 206 K N 3.860 124.356 120.400 0.160 0.000 2.382 206 K HA 0.059 4.379 4.320 -0.001 0.000 0.275 206 K C 1.199 177.900 176.600 0.169 0.000 1.009 206 K CA -0.401 55.968 56.287 0.137 0.000 0.970 206 K CB 0.989 33.556 32.500 0.110 0.000 0.934 206 K HN 0.525 nan 8.250 nan 0.000 0.479 207 V N 2.180 122.158 119.914 0.108 0.000 2.282 207 V HA -0.356 3.763 4.120 -0.001 0.000 0.249 207 V C 2.452 178.606 176.094 0.100 0.000 1.057 207 V CA 2.373 64.723 62.300 0.084 0.000 1.032 207 V CB -0.707 31.142 31.823 0.044 0.000 0.645 207 V HN 1.093 nan 8.190 nan 0.000 0.447 208 C N -1.502 117.868 119.300 0.117 0.000 2.432 208 C HA -0.119 4.341 4.460 -0.001 0.000 0.280 208 C C 2.446 177.558 174.990 0.204 0.000 1.353 208 C CA 0.468 59.560 59.018 0.124 0.000 1.766 208 C CB -1.616 26.191 27.740 0.111 0.000 1.924 208 C HN 0.519 nan 8.230 nan 0.000 0.509 209 F N 2.911 122.916 119.950 0.092 0.000 2.234 209 F HA 0.233 4.759 4.527 -0.000 0.000 0.296 209 F C 2.412 178.298 175.800 0.143 0.000 1.089 209 F CA 1.270 59.356 58.000 0.143 0.000 1.343 209 F CB -0.852 38.244 39.000 0.161 0.000 1.040 209 F HN 0.259 nan 8.300 nan 0.000 0.498 210 G N 0.835 109.729 108.800 0.157 0.000 2.469 210 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.219 210 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.219 210 G C 1.869 176.772 174.900 0.006 0.000 1.150 210 G CA 1.319 46.451 45.100 0.055 0.000 0.763 210 G HN 0.449 nan 8.290 nan 0.000 0.561 211 I N 0.176 120.762 120.570 0.026 0.000 2.226 211 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 211 I C 2.959 179.072 176.117 -0.006 0.000 1.100 211 I CA 0.882 62.193 61.300 0.019 0.000 1.374 211 I CB -0.112 37.893 38.000 0.010 0.000 1.057 211 I HN 0.136 nan 8.210 nan 0.000 0.413 212 Q N 0.448 120.233 119.800 -0.025 0.000 2.124 212 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 212 Q C 2.343 178.251 176.000 -0.154 0.000 0.977 212 Q CA 1.428 57.216 55.803 -0.026 0.000 0.850 212 Q CB -0.395 28.360 28.738 0.029 0.000 0.901 212 Q HN 0.548 nan 8.270 nan 0.000 0.429 213 L N -0.018 121.058 121.223 -0.244 0.000 2.201 213 L HA -0.123 4.217 4.340 -0.001 0.000 0.212 213 L C 2.295 179.018 176.870 -0.244 0.000 1.105 213 L CA 0.582 55.244 54.840 -0.297 0.000 0.775 213 L CB -0.396 41.534 42.059 -0.215 0.000 0.913 213 L HN 0.172 nan 8.230 nan 0.000 0.440 214 L N -0.557 120.591 121.223 -0.124 0.000 2.109 214 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 214 L C 2.260 179.071 176.870 -0.099 0.000 1.086 214 L CA 0.710 55.511 54.840 -0.065 0.000 0.760 214 L CB -0.572 41.536 42.059 0.082 0.000 0.910 214 L HN 0.328 nan 8.230 nan 0.000 0.437 215 N N 0.699 119.338 118.700 -0.102 0.000 2.149 215 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 215 N C 1.880 177.246 175.510 -0.241 0.000 1.019 215 N CA 1.563 54.546 53.050 -0.112 0.000 0.857 215 N CB -0.292 38.164 38.487 -0.052 0.000 0.997 215 N HN 0.302 nan 8.380 nan 0.000 0.426 216 A N 0.611 123.127 122.820 -0.508 0.000 1.877 216 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 216 A C 2.527 179.877 177.584 -0.389 0.000 1.186 216 A CA 1.439 53.017 52.037 -0.766 0.000 0.620 216 A CB -0.858 17.191 19.000 -1.586 0.000 0.822 216 A HN 0.114 nan 8.150 nan 0.000 0.443 217 V N 0.012 119.745 119.914 -0.303 0.000 2.427 217 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 217 V C 2.935 178.941 176.094 -0.147 0.000 1.051 217 V CA 2.331 64.514 62.300 -0.195 0.000 1.048 217 V CB -0.513 31.215 31.823 -0.157 0.000 0.666 217 V HN 0.762 nan 8.190 nan 0.000 0.456 218 S N 0.041 115.658 115.700 -0.138 0.000 2.368 218 S HA -0.197 4.273 4.470 -0.001 0.000 0.224 218 S C 2.148 176.696 174.600 -0.086 0.000 1.029 218 S CA 1.352 59.490 58.200 -0.103 0.000 0.988 218 S CB -0.267 62.879 63.200 -0.090 0.000 0.838 218 S HN 0.584 nan 8.310 nan 0.000 0.462 219 R N 0.156 120.599 120.500 -0.094 0.000 2.092 219 R HA 0.026 4.366 4.340 -0.001 0.000 0.231 219 R C 2.311 178.576 176.300 -0.059 0.000 1.119 219 R CA 1.361 57.425 56.100 -0.061 0.000 0.970 219 R CB -0.654 29.621 30.300 -0.042 0.000 0.864 219 R HN 0.322 nan 8.270 nan 0.000 0.440 220 V N 1.368 121.227 119.914 -0.090 0.000 2.343 220 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 220 V C 2.394 178.448 176.094 -0.066 0.000 1.051 220 V CA 2.062 64.313 62.300 -0.082 0.000 1.036 220 V CB -0.438 31.318 31.823 -0.112 0.000 0.654 220 V HN 0.419 nan 8.190 nan 0.000 0.451 221 E N 0.310 120.469 120.200 -0.069 0.000 2.085 221 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 221 E C 2.346 178.924 176.600 -0.036 0.000 0.994 221 E CA 1.498 57.866 56.400 -0.052 0.000 0.801 221 E CB -0.117 29.549 29.700 -0.057 0.000 0.743 221 E HN 0.550 nan 8.360 nan 0.000 0.453 222 R N -0.182 120.296 120.500 -0.036 0.000 2.189 222 R HA -0.005 4.335 4.340 -0.001 0.000 0.223 222 R C 2.224 178.517 176.300 -0.012 0.000 1.092 222 R CA 0.810 56.897 56.100 -0.022 0.000 0.989 222 R CB -0.084 30.203 30.300 -0.021 0.000 0.876 222 R HN 0.176 nan 8.270 nan 0.000 0.457 223 A N 0.952 123.763 122.820 -0.015 0.000 2.072 223 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 223 A C 2.042 179.627 177.584 0.000 0.000 1.156 223 A CA 0.499 52.533 52.037 -0.004 0.000 0.701 223 A CB -0.191 18.806 19.000 -0.006 0.000 0.816 223 A HN 0.137 nan 8.150 nan 0.000 0.458 224 L N -0.351 120.867 121.223 -0.008 0.000 2.083 224 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 224 L C -0.605 176.282 176.870 0.029 0.000 1.083 224 L CA 1.161 56.004 54.840 0.004 0.000 0.752 224 L CB -1.527 40.531 42.059 -0.001 0.000 0.899 224 L HN 0.208 nan 8.230 nan 0.000 0.433 225 P HA -0.216 nan 4.420 nan 0.000 0.218 225 P C 0.874 178.196 177.300 0.036 0.000 1.146 225 P CA 1.520 64.636 63.100 0.028 0.000 0.820 225 P CB -0.084 31.627 31.700 0.018 0.000 0.778 226 K N -1.876 118.545 120.400 0.035 0.000 2.387 226 K HA 0.176 4.496 4.320 -0.001 0.000 0.203 226 K C 0.178 176.812 176.600 0.058 0.000 1.030 226 K CA -0.375 55.938 56.287 0.043 0.000 1.099 226 K CB -0.148 32.373 32.500 0.036 0.000 0.863 226 K HN 0.021 nan 8.250 nan 0.000 0.529 227 L N 3.079 124.339 121.223 0.062 0.000 2.369 227 L HA 0.122 4.462 4.340 -0.001 0.000 0.279 227 L C 0.513 177.456 176.870 0.122 0.000 1.108 227 L CA 0.775 55.663 54.840 0.081 0.000 0.852 227 L CB 1.214 43.306 42.059 0.054 0.000 1.169 227 L HN 0.364 nan 8.230 nan 0.000 0.452 228 T N 1.239 115.870 114.554 0.129 0.000 3.043 228 T HA 0.165 4.515 4.350 -0.001 0.000 0.272 228 T C 0.410 175.209 174.700 0.165 0.000 0.990 228 T CA 0.068 62.249 62.100 0.136 0.000 0.897 228 T CB -0.197 68.728 68.868 0.095 0.000 1.111 228 T HN 0.307 nan 8.240 nan 0.000 0.529 229 V N 3.737 123.772 119.914 0.202 0.000 2.740 229 V HA 0.343 4.462 4.120 -0.001 0.000 0.303 229 V C -2.424 173.861 176.094 0.317 0.000 1.054 229 V CA -1.966 60.471 62.300 0.229 0.000 1.106 229 V CB 0.888 32.846 31.823 0.225 0.000 0.957 229 V HN 0.196 nan 8.190 nan 0.000 0.486 230 P HA 0.267 nan 4.420 nan 0.000 0.268 230 P C -1.171 176.475 177.300 0.577 0.000 1.204 230 P CA 0.419 63.716 63.100 0.329 0.000 0.768 230 P CB 0.123 31.983 31.700 0.266 0.000 0.842 231 F N 1.640 121.814 119.950 0.373 0.000 2.645 231 F HA 0.724 5.250 4.527 -0.001 0.000 0.310 231 F C -2.007 173.704 175.800 -0.148 0.000 1.102 231 F CA -1.667 56.382 58.000 0.080 0.000 0.952 231 F CB 1.073 40.055 39.000 -0.029 0.000 1.326 231 F HN 0.092 nan 8.300 nan 0.000 0.456 232 L N 3.601 124.544 121.223 -0.466 0.000 2.341 232 L HA 0.791 5.131 4.340 -0.001 0.000 0.278 232 L C -1.858 174.907 176.870 -0.175 0.000 1.005 232 L CA -0.868 53.620 54.840 -0.586 0.000 0.818 232 L CB 1.671 42.856 42.059 -1.458 0.000 1.259 232 L HN 0.841 nan 8.230 nan 0.000 0.418 233 L N 6.096 127.312 121.223 -0.012 0.000 2.343 233 L HA 0.606 4.946 4.340 -0.001 0.000 0.278 233 L C -1.663 175.212 176.870 0.009 0.000 0.996 233 L CA -0.206 54.656 54.840 0.036 0.000 0.831 233 L CB 1.415 43.573 42.059 0.165 0.000 1.232 233 L HN 0.589 nan 8.230 nan 0.000 0.413 234 L N 4.937 126.164 121.223 0.007 0.000 2.296 234 L HA 0.701 5.041 4.340 -0.001 0.000 0.286 234 L C -0.600 176.324 176.870 0.090 0.000 1.023 234 L CA -0.481 54.417 54.840 0.097 0.000 0.812 234 L CB 1.680 43.794 42.059 0.092 0.000 1.223 234 L HN 0.658 nan 8.230 nan 0.000 0.421 235 Q N 1.978 121.869 119.800 0.152 0.000 2.309 235 Q HA 0.611 4.950 4.340 -0.001 0.000 0.273 235 Q C -0.761 175.340 176.000 0.169 0.000 1.040 235 Q CA -0.401 55.457 55.803 0.092 0.000 0.834 235 Q CB 2.391 31.112 28.738 -0.028 0.000 1.345 235 Q HN 0.650 nan 8.270 nan 0.000 0.414 236 G N 0.898 109.785 108.800 0.145 0.000 2.377 236 G HA2 0.391 4.351 3.960 -0.001 0.000 0.299 236 G HA3 0.391 4.351 3.960 -0.001 0.000 0.299 236 G C 0.601 175.584 174.900 0.138 0.000 1.150 236 G CA -0.020 45.187 45.100 0.178 0.000 0.847 236 G HN 0.812 nan 8.290 nan 0.000 0.501 237 S N 0.877 116.665 115.700 0.147 0.000 2.453 237 S HA 0.113 4.583 4.470 -0.001 0.000 0.231 237 S C 1.632 176.305 174.600 0.122 0.000 1.005 237 S CA 0.971 59.245 58.200 0.123 0.000 0.949 237 S CB 0.223 63.496 63.200 0.122 0.000 0.774 237 S HN 1.033 nan 8.310 nan 0.000 0.510 238 A N 1.206 124.123 122.820 0.161 0.000 2.827 238 A HA 0.363 4.683 4.320 -0.001 0.000 0.300 238 A C -0.003 177.627 177.584 0.078 0.000 1.237 238 A CA -0.453 51.667 52.037 0.138 0.000 0.964 238 A CB -0.210 18.928 19.000 0.230 0.000 1.143 238 A HN 0.361 nan 8.150 nan 0.000 0.554 239 D N 0.636 121.088 120.400 0.086 0.000 2.339 239 D HA 0.150 4.789 4.640 -0.001 0.000 0.256 239 D C 0.993 177.277 176.300 -0.026 0.000 1.214 239 D CA 0.014 54.053 54.000 0.066 0.000 0.877 239 D CB 0.623 41.511 40.800 0.148 0.000 1.111 239 D HN 0.362 nan 8.370 nan 0.000 0.478 240 R N 2.873 123.300 120.500 -0.122 0.000 2.299 240 R HA 0.125 4.465 4.340 -0.001 0.000 0.197 240 R C 1.460 177.679 176.300 -0.136 0.000 0.971 240 R CA 0.383 56.404 56.100 -0.132 0.000 1.030 240 R CB 0.474 30.666 30.300 -0.181 0.000 0.932 240 R HN 0.455 nan 8.270 nan 0.000 0.477 241 L N -1.098 120.011 121.223 -0.191 0.000 2.269 241 L HA 0.150 4.489 4.340 -0.001 0.000 0.200 241 L C 0.473 177.235 176.870 -0.180 0.000 1.069 241 L CA 0.221 54.894 54.840 -0.279 0.000 0.804 241 L CB 0.374 42.035 42.059 -0.664 0.000 0.987 241 L HN 0.044 nan 8.230 nan 0.000 0.468 242 C N 0.685 119.937 119.300 -0.080 0.000 2.316 242 C HA 0.317 4.777 4.460 -0.001 0.000 0.324 242 C C -0.005 174.999 174.990 0.024 0.000 1.226 242 C CA -1.269 57.755 59.018 0.009 0.000 1.450 242 C CB 0.517 28.324 27.740 0.111 0.000 2.123 242 C HN 0.253 nan 8.230 nan 0.000 0.454 243 D N 1.661 122.058 120.400 -0.004 0.000 2.424 243 D HA 0.082 4.721 4.640 -0.001 0.000 0.244 243 D C 1.496 177.794 176.300 -0.003 0.000 1.134 243 D CA 0.459 54.461 54.000 0.003 0.000 0.881 243 D CB 1.127 41.928 40.800 0.003 0.000 1.191 243 D HN 0.669 nan 8.370 nan 0.000 0.445 244 S N 3.612 119.313 115.700 0.000 0.000 2.419 244 S HA -0.271 4.199 4.470 -0.001 0.000 0.235 244 S C 1.772 176.310 174.600 -0.103 0.000 1.019 244 S CA 1.013 59.171 58.200 -0.069 0.000 0.982 244 S CB -0.249 62.934 63.200 -0.029 0.000 0.789 244 S HN 0.612 nan 8.310 nan 0.000 0.490 245 K N 1.418 121.850 120.400 0.054 0.000 2.103 245 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 245 K C 2.243 178.883 176.600 0.067 0.000 1.048 245 K CA 1.432 57.807 56.287 0.147 0.000 0.930 245 K CB -1.022 31.540 32.500 0.103 0.000 0.716 245 K HN 0.525 nan 8.250 nan 0.000 0.444 246 G N 0.320 109.117 108.800 -0.004 0.000 2.442 246 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 246 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 246 G C 1.519 176.383 174.900 -0.059 0.000 1.141 246 G CA 0.942 46.026 45.100 -0.027 0.000 0.763 246 G HN 0.444 nan 8.290 nan 0.000 0.554 247 A N 0.059 122.791 122.820 -0.147 0.000 1.930 247 A HA 0.100 4.420 4.320 -0.001 0.000 0.217 247 A C 2.168 179.658 177.584 -0.156 0.000 1.175 247 A CA 1.246 53.164 52.037 -0.197 0.000 0.627 247 A CB -0.527 18.295 19.000 -0.296 0.000 0.815 247 A HN 0.474 nan 8.150 nan 0.000 0.443 248 Y N -0.146 120.176 120.300 0.037 0.000 2.293 248 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 248 Y C 2.145 178.067 175.900 0.037 0.000 1.137 248 Y CA 0.841 58.964 58.100 0.039 0.000 1.202 248 Y CB -0.342 38.134 38.460 0.027 0.000 0.990 248 Y HN 0.168 nan 8.280 nan 0.000 0.537 249 L N -0.898 120.416 121.223 0.151 0.000 2.083 249 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 249 L C 2.338 179.249 176.870 0.068 0.000 1.083 249 L CA 0.717 55.610 54.840 0.088 0.000 0.752 249 L CB -0.528 41.560 42.059 0.047 0.000 0.899 249 L HN 0.256 nan 8.230 nan 0.000 0.433 250 L N -0.857 120.393 121.223 0.046 0.000 2.046 250 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 250 L C 2.457 179.420 176.870 0.156 0.000 1.077 250 L CA 1.829 56.688 54.840 0.033 0.000 0.747 250 L CB -0.488 41.538 42.059 -0.054 0.000 0.896 250 L HN 0.176 nan 8.230 nan 0.000 0.432 251 M N -0.739 118.978 119.600 0.195 0.000 2.149 251 M HA -0.222 4.258 4.480 -0.001 0.000 0.261 251 M C 2.222 178.623 176.300 0.168 0.000 1.064 251 M CA 1.657 57.096 55.300 0.231 0.000 1.102 251 M CB -1.127 31.589 32.600 0.194 0.000 1.369 251 M HN 0.460 nan 8.290 nan 0.000 0.408 252 E N 0.164 120.445 120.200 0.134 0.000 2.112 252 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 252 E C 1.907 178.558 176.600 0.084 0.000 0.979 252 E CA 0.623 57.081 56.400 0.096 0.000 0.814 252 E CB 0.217 29.965 29.700 0.080 0.000 0.762 252 E HN 0.471 nan 8.360 nan 0.000 0.460 253 L N 0.553 121.826 121.223 0.084 0.000 2.477 253 L HA 0.278 4.617 4.340 -0.001 0.000 0.220 253 L C 1.077 177.994 176.870 0.079 0.000 1.106 253 L CA -0.193 54.684 54.840 0.063 0.000 0.851 253 L CB 0.125 42.207 42.059 0.038 0.000 0.994 253 L HN -0.007 nan 8.230 nan 0.000 0.462 254 A N 0.450 123.346 122.820 0.127 0.000 2.462 254 A HA 0.144 4.464 4.320 -0.001 0.000 0.243 254 A C 0.962 178.636 177.584 0.151 0.000 1.076 254 A CA -0.123 52.015 52.037 0.168 0.000 0.773 254 A CB 0.339 19.550 19.000 0.353 0.000 1.010 254 A HN 0.065 nan 8.150 nan 0.000 0.493 255 K N 1.443 121.920 120.400 0.128 0.000 2.426 255 K HA 0.072 4.392 4.320 -0.001 0.000 0.193 255 K C 0.441 177.103 176.600 0.102 0.000 1.028 255 K CA 0.256 56.600 56.287 0.096 0.000 1.047 255 K CB -0.310 32.233 32.500 0.072 0.000 0.821 255 K HN 0.641 nan 8.250 nan 0.000 0.513 256 S N 2.280 118.074 115.700 0.157 0.000 2.573 256 S HA -0.077 4.393 4.470 -0.001 0.000 0.297 256 S C 1.207 175.828 174.600 0.036 0.000 1.280 256 S CA 0.029 58.301 58.200 0.120 0.000 1.061 256 S CB 0.765 64.069 63.200 0.174 0.000 0.812 256 S HN 0.191 nan 8.310 nan 0.000 0.500 257 Q N 1.140 120.955 119.800 0.026 0.000 2.378 257 Q HA 0.025 4.365 4.340 -0.001 0.000 0.205 257 Q C -0.013 175.973 176.000 -0.023 0.000 0.954 257 Q CA 0.987 56.793 55.803 0.004 0.000 0.901 257 Q CB 0.176 28.922 28.738 0.013 0.000 0.981 257 Q HN 0.697 nan 8.270 nan 0.000 0.483 258 D N 0.438 120.814 120.400 -0.041 0.000 2.375 258 D HA 0.201 4.840 4.640 -0.001 0.000 0.259 258 D C -1.474 174.736 176.300 -0.150 0.000 1.235 258 D CA -0.478 53.495 54.000 -0.044 0.000 0.924 258 D CB 0.042 40.844 40.800 0.002 0.000 1.143 258 D HN 0.080 nan 8.370 nan 0.000 0.529 259 K N 0.808 121.064 120.400 -0.241 0.000 2.468 259 K HA 0.748 5.068 4.320 -0.001 0.000 0.252 259 K C -1.151 175.294 176.600 -0.259 0.000 0.932 259 K CA -0.882 55.068 56.287 -0.562 0.000 0.794 259 K CB 2.079 34.024 32.500 -0.926 0.000 1.241 259 K HN 0.035 nan 8.250 nan 0.000 0.428 260 T N 2.599 117.026 114.554 -0.210 0.000 2.921 260 T HA 0.414 4.764 4.350 -0.001 0.000 0.297 260 T C -1.585 173.108 174.700 -0.012 0.000 1.013 260 T CA -0.765 61.316 62.100 -0.031 0.000 0.990 260 T CB 1.258 70.178 68.868 0.087 0.000 1.023 260 T HN 0.558 nan 8.240 nan 0.000 0.447 261 L N 2.799 124.035 121.223 0.022 0.000 2.365 261 L HA 0.844 5.183 4.340 -0.001 0.000 0.273 261 L C -0.813 176.065 176.870 0.013 0.000 1.000 261 L CA -0.561 54.300 54.840 0.035 0.000 0.819 261 L CB 1.585 43.684 42.059 0.067 0.000 1.284 261 L HN 0.563 nan 8.230 nan 0.000 0.418 262 K N 5.220 125.618 120.400 -0.003 0.000 2.463 262 K HA 0.595 4.915 4.320 -0.001 0.000 0.255 262 K C -1.539 175.006 176.600 -0.092 0.000 0.942 262 K CA -0.485 55.760 56.287 -0.070 0.000 0.814 262 K CB 1.007 33.468 32.500 -0.063 0.000 1.122 262 K HN 0.579 nan 8.250 nan 0.000 0.425 263 I N 5.052 125.539 120.570 -0.139 0.000 2.359 263 I HA 0.214 4.384 4.170 -0.001 0.000 0.294 263 I C -0.734 175.274 176.117 -0.183 0.000 0.987 263 I CA -0.642 60.620 61.300 -0.064 0.000 1.225 263 I CB 0.987 39.003 38.000 0.027 0.000 1.366 263 I HN 0.650 nan 8.210 nan 0.000 0.466 264 Y N 3.677 123.999 120.300 0.036 0.000 2.369 264 Y HA 0.249 4.799 4.550 -0.000 0.000 0.337 264 Y C 0.629 176.556 175.900 0.045 0.000 0.961 264 Y CA -0.796 57.326 58.100 0.038 0.000 1.186 264 Y CB 0.952 39.432 38.460 0.032 0.000 1.139 264 Y HN 0.469 nan 8.280 nan 0.000 0.494 265 E N 1.955 122.232 120.200 0.129 0.000 2.324 265 E HA 0.344 4.693 4.350 -0.001 0.000 0.271 265 E C 1.131 177.796 176.600 0.108 0.000 1.028 265 E CA 1.060 57.520 56.400 0.101 0.000 0.890 265 E CB 0.391 30.127 29.700 0.060 0.000 1.004 265 E HN 0.828 nan 8.360 nan 0.000 0.431 266 G N 2.860 111.730 108.800 0.116 0.000 2.212 266 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.266 266 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.266 266 G C 0.471 175.451 174.900 0.132 0.000 0.978 266 G CA 0.278 45.448 45.100 0.118 0.000 0.632 266 G HN 0.931 nan 8.290 nan 0.000 0.537 267 A N -0.070 122.834 122.820 0.140 0.000 2.407 267 A HA 0.674 4.994 4.320 -0.001 0.000 0.248 267 A C 0.703 178.462 177.584 0.292 0.000 1.082 267 A CA -0.091 52.012 52.037 0.110 0.000 0.785 267 A CB 0.410 19.466 19.000 0.094 0.000 1.020 267 A HN 0.425 nan 8.150 nan 0.000 0.489 268 Y N -0.226 120.091 120.300 0.030 0.000 2.786 268 Y HA 0.140 4.690 4.550 -0.001 0.000 0.466 268 Y C 1.976 177.928 175.900 0.087 0.000 1.433 268 Y CA 0.353 58.484 58.100 0.051 0.000 1.983 268 Y CB -0.788 37.689 38.460 0.029 0.000 1.771 268 Y HN 0.939 nan 8.280 nan 0.000 0.667 269 H N -0.735 118.448 119.070 0.187 0.000 2.317 269 H HA 0.108 4.664 4.556 -0.001 0.000 0.304 269 H C 0.134 175.563 175.328 0.169 0.000 1.067 269 H CA 1.198 57.325 56.048 0.132 0.000 1.352 269 H CB -0.253 29.560 29.762 0.084 0.000 1.398 269 H HN 0.088 nan 8.280 nan 0.000 0.510 270 V N 3.638 123.580 119.914 0.047 0.000 2.153 270 V HA 0.018 4.137 4.120 -0.001 0.000 0.250 270 V C 1.203 177.133 176.094 -0.273 0.000 1.334 270 V CA 0.122 62.305 62.300 -0.195 0.000 1.249 270 V CB -0.263 31.394 31.823 -0.276 0.000 1.371 270 V HN 0.421 nan 8.190 nan 0.000 0.498 271 L N 2.645 123.782 121.223 -0.143 0.000 2.083 271 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 271 L C 2.528 179.319 176.870 -0.132 0.000 1.083 271 L CA 1.319 56.065 54.840 -0.156 0.000 0.752 271 L CB -0.691 41.264 42.059 -0.174 0.000 0.899 271 L HN 0.792 nan 8.230 nan 0.000 0.433 272 H N 0.031 118.997 119.070 -0.174 0.000 2.559 272 H HA 0.030 4.586 4.556 -0.001 0.000 0.273 272 H C 0.539 175.851 175.328 -0.027 0.000 1.000 272 H CA 0.446 56.467 56.048 -0.046 0.000 1.195 272 H CB -0.307 29.392 29.762 -0.106 0.000 1.368 272 H HN 0.357 nan 8.280 nan 0.000 0.592 273 K N 0.632 120.788 120.400 -0.407 0.000 3.123 273 K HA 0.157 4.476 4.320 -0.001 0.000 0.209 273 K C -0.229 176.242 176.600 -0.215 0.000 1.132 273 K CA -0.168 55.944 56.287 -0.292 0.000 0.992 273 K CB 1.428 33.712 32.500 -0.360 0.000 0.773 273 K HN 0.157 nan 8.250 nan 0.000 0.458 274 E N 0.481 120.571 120.200 -0.184 0.000 3.029 274 E HA 0.363 4.713 4.350 -0.001 0.000 0.249 274 E C -0.512 176.001 176.600 -0.145 0.000 1.089 274 E CA -0.641 55.660 56.400 -0.164 0.000 1.089 274 E CB 0.637 30.236 29.700 -0.168 0.000 1.428 274 E HN 0.048 nan 8.360 nan 0.000 0.555 275 L N 1.924 123.063 121.223 -0.140 0.000 2.483 275 L HA 0.093 4.432 4.340 -0.001 0.000 0.276 275 L C -1.656 175.153 176.870 -0.102 0.000 1.213 275 L CA -1.046 53.725 54.840 -0.115 0.000 0.843 275 L CB 0.168 42.164 42.059 -0.105 0.000 1.107 275 L HN 0.582 nan 8.230 nan 0.000 0.487 276 P HA -0.217 nan 4.420 nan 0.000 0.216 276 P C 1.235 178.487 177.300 -0.080 0.000 1.150 276 P CA 1.186 64.225 63.100 -0.101 0.000 0.843 276 P CB 0.023 31.669 31.700 -0.091 0.000 0.787 277 E N -0.321 119.847 120.200 -0.053 0.000 2.150 277 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 277 E C 1.899 178.504 176.600 0.009 0.000 0.985 277 E CA 1.219 57.606 56.400 -0.021 0.000 0.814 277 E CB -1.374 28.323 29.700 -0.006 0.000 0.752 277 E HN 0.096 nan 8.360 nan 0.000 0.466 278 V N 1.851 121.753 119.914 -0.019 0.000 2.283 278 V HA -0.197 3.923 4.120 -0.001 0.000 0.243 278 V C 2.490 178.509 176.094 -0.126 0.000 1.039 278 V CA 2.233 64.498 62.300 -0.058 0.000 1.016 278 V CB -0.816 30.932 31.823 -0.125 0.000 0.650 278 V HN 0.332 nan 8.190 nan 0.000 0.449 279 T N 0.264 114.753 114.554 -0.108 0.000 2.759 279 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 279 T C 1.644 176.341 174.700 -0.004 0.000 1.042 279 T CA 2.120 64.187 62.100 -0.055 0.000 1.140 279 T CB -0.512 68.283 68.868 -0.122 0.000 0.864 279 T HN 0.608 nan 8.240 nan 0.000 0.455 280 N N 0.554 119.221 118.700 -0.055 0.000 2.142 280 N HA -0.089 4.650 4.740 -0.001 0.000 0.186 280 N C 2.126 177.712 175.510 0.126 0.000 1.023 280 N CA 1.185 54.224 53.050 -0.020 0.000 0.852 280 N CB -0.166 38.289 38.487 -0.054 0.000 0.998 280 N HN 0.243 nan 8.380 nan 0.000 0.424 281 S N 0.564 116.348 115.700 0.140 0.000 2.368 281 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 281 S C 2.023 176.801 174.600 0.297 0.000 1.030 281 S CA 0.852 59.202 58.200 0.250 0.000 0.999 281 S CB -0.377 63.021 63.200 0.331 0.000 0.844 281 S HN 0.098 nan 8.310 nan 0.000 0.459 282 V N 1.063 121.089 119.914 0.187 0.000 2.255 282 V HA -0.158 3.962 4.120 -0.001 0.000 0.247 282 V C 2.134 178.338 176.094 0.182 0.000 1.051 282 V CA 2.320 64.698 62.300 0.131 0.000 1.018 282 V CB -0.981 30.839 31.823 -0.005 0.000 0.641 282 V HN 0.565 nan 8.190 nan 0.000 0.445 283 F N -0.419 119.540 119.950 0.016 0.000 2.126 283 F HA -0.246 4.281 4.527 -0.001 0.000 0.299 283 F C 2.547 178.382 175.800 0.058 0.000 1.096 283 F CA 2.224 60.233 58.000 0.015 0.000 1.255 283 F CB -0.430 38.575 39.000 0.009 0.000 0.997 283 F HN 0.262 nan 8.300 nan 0.000 0.479 284 H N 0.135 119.328 119.070 0.203 0.000 2.357 284 H HA -0.103 4.453 4.556 -0.001 0.000 0.301 284 H C 2.086 177.477 175.328 0.105 0.000 1.082 284 H CA 1.800 57.925 56.048 0.129 0.000 1.342 284 H CB -0.076 29.752 29.762 0.111 0.000 1.389 284 H HN 0.057 nan 8.280 nan 0.000 0.511 285 E N 0.317 120.579 120.200 0.102 0.000 2.110 285 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 285 E C 2.495 179.105 176.600 0.015 0.000 0.988 285 E CA 1.177 57.604 56.400 0.045 0.000 0.804 285 E CB -0.129 29.655 29.700 0.140 0.000 0.745 285 E HN 0.604 nan 8.360 nan 0.000 0.458 286 I N 1.773 122.332 120.570 -0.018 0.000 2.252 286 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 286 I C 2.439 178.539 176.117 -0.029 0.000 1.102 286 I CA 0.714 61.982 61.300 -0.054 0.000 1.385 286 I CB -0.350 37.549 38.000 -0.169 0.000 1.064 286 I HN 0.057 nan 8.210 nan 0.000 0.414 287 N N 1.309 119.969 118.700 -0.067 0.000 2.018 287 N HA -0.214 4.526 4.740 -0.001 0.000 0.196 287 N C 1.868 177.329 175.510 -0.082 0.000 1.043 287 N CA 1.916 54.920 53.050 -0.076 0.000 0.856 287 N CB -0.085 38.368 38.487 -0.057 0.000 1.042 287 N HN 0.100 nan 8.380 nan 0.000 0.423 288 M N -1.103 118.414 119.600 -0.138 0.000 2.117 288 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 288 M C 2.134 178.436 176.300 0.002 0.000 1.065 288 M CA 0.879 56.116 55.300 -0.105 0.000 1.114 288 M CB -1.717 30.787 32.600 -0.159 0.000 1.361 288 M HN 0.335 nan 8.290 nan 0.000 0.408 289 W N 0.702 121.931 121.300 -0.118 0.000 2.355 289 W HA -0.151 4.508 4.660 -0.001 0.000 0.309 289 W C 2.211 178.678 176.519 -0.088 0.000 1.206 289 W CA 1.458 58.759 57.345 -0.074 0.000 1.284 289 W CB -0.194 29.236 29.460 -0.050 0.000 1.145 289 W HN -0.075 nan 8.180 nan 0.000 0.502 290 V N -0.333 119.693 119.914 0.187 0.000 2.427 290 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 290 V C 2.414 178.371 176.094 -0.228 0.000 1.051 290 V CA 2.055 64.289 62.300 -0.110 0.000 1.048 290 V CB -1.090 30.591 31.823 -0.236 0.000 0.666 290 V HN 0.273 nan 8.190 nan 0.000 0.456 291 S N -0.530 115.086 115.700 -0.140 0.000 2.370 291 S HA -0.309 4.161 4.470 -0.001 0.000 0.226 291 S C 2.010 176.541 174.600 -0.116 0.000 1.033 291 S CA 2.069 60.200 58.200 -0.115 0.000 1.011 291 S CB -0.215 62.935 63.200 -0.082 0.000 0.852 291 S HN 0.697 nan 8.310 nan 0.000 0.457 292 Q N -0.389 119.324 119.800 -0.145 0.000 2.369 292 Q HA 0.114 4.454 4.340 -0.001 0.000 0.206 292 Q C 1.878 177.777 176.000 -0.167 0.000 0.963 292 Q CA 0.819 56.531 55.803 -0.151 0.000 0.894 292 Q CB 0.066 28.693 28.738 -0.184 0.000 0.965 292 Q HN 0.409 nan 8.270 nan 0.000 0.475 293 R N -1.407 118.973 120.500 -0.200 0.000 2.362 293 R HA 0.131 4.471 4.340 -0.001 0.000 0.227 293 R C 0.716 177.074 176.300 0.095 0.000 0.905 293 R CA 0.413 56.448 56.100 -0.108 0.000 1.067 293 R CB 0.781 30.953 30.300 -0.213 0.000 1.078 293 R HN -0.032 nan 8.270 nan 0.000 0.516 294 T N -0.691 113.870 114.554 0.011 0.000 3.040 294 T HA 0.236 4.586 4.350 -0.001 0.000 0.266 294 T C 1.193 175.899 174.700 0.011 0.000 1.005 294 T CA 0.274 62.401 62.100 0.045 0.000 0.906 294 T CB 0.945 69.784 68.868 -0.048 0.000 1.082 294 T HN 0.239 nan 8.240 nan 0.000 0.531 295 A N 0.976 123.786 122.820 -0.016 0.000 1.871 295 A HA 0.276 4.595 4.320 -0.001 0.000 0.211 295 A C 1.543 179.121 177.584 -0.010 0.000 1.207 295 A CA 0.860 52.888 52.037 -0.015 0.000 0.620 295 A CB -0.901 18.081 19.000 -0.030 0.000 0.860 295 A HN 0.380 nan 8.150 nan 0.000 0.450 296 T N 0.000 114.541 114.554 -0.021 0.000 3.816 296 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 296 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 296 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 296 T HN 0.000 nan 8.240 nan 0.000 0.658