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 2qbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPELGFSISG GVGGRGNPFR PDDDGIFVTR VQPEGPASKL LQPGDKIIQA DATA SEQUENCE NGYSFINIEH GQAVSLLKTF QNTVELIIVR EVGNGAKQEI RVRVEKDXXX DATA SEQUENCE XXXSSVPTNL EVVAATPTSL LISWDASYYG VSYYRITYGE TGGNSPVQEF DATA SEQUENCE TVPYSSSTAT ISGLKPGVDY TITVYAYSDY YGSHHYSPIS INYRT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.465 174.600 -0.225 0.000 1.055 1 S CA 0.000 57.895 58.200 -0.508 0.000 1.107 1 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 2 P HA 0.191 nan 4.420 nan 0.000 0.263 2 P C 0.107 177.394 177.300 -0.022 0.000 1.175 2 P CA 0.147 63.201 63.100 -0.077 0.000 0.761 2 P CB 0.204 31.907 31.700 0.004 0.000 0.794 3 E N 1.425 121.597 120.200 -0.046 0.000 2.801 3 E HA 0.115 3.923 4.350 -0.903 0.000 0.212 3 E C 0.729 177.327 176.600 -0.004 0.000 0.963 3 E CA -0.064 56.331 56.400 -0.009 0.000 1.247 3 E CB -0.133 29.568 29.700 0.001 0.000 1.076 3 E HN 0.260 nan 8.360 nan 0.000 0.504 4 L N 0.445 121.638 121.223 -0.050 0.000 2.416 4 L HA 0.253 4.051 4.340 -0.903 0.000 0.216 4 L C 1.330 178.256 176.870 0.092 0.000 1.098 4 L CA 0.766 55.609 54.840 0.005 0.000 0.840 4 L CB 0.240 42.237 42.059 -0.104 0.000 0.981 4 L HN 0.394 nan 8.230 nan 0.000 0.462 5 G N 0.968 109.779 108.800 0.018 0.000 2.171 5 G HA2 -0.296 3.122 3.960 -0.903 0.000 0.238 5 G HA3 -0.296 3.122 3.960 -0.903 0.000 0.238 5 G C -0.089 174.946 174.900 0.225 0.000 1.039 5 G CA 0.320 45.477 45.100 0.096 0.000 0.759 5 G HN 0.361 nan 8.290 nan 0.000 0.501 6 F N -1.337 118.651 119.950 0.064 0.000 2.686 6 F HA 0.845 4.835 4.527 -0.895 0.000 0.311 6 F C -0.151 175.715 175.800 0.110 0.000 1.128 6 F CA -1.026 57.024 58.000 0.083 0.000 0.946 6 F CB 0.833 39.875 39.000 0.069 0.000 1.336 6 F HN 0.596 nan 8.300 nan 0.000 0.457 7 S N 1.828 117.717 115.700 0.315 0.000 2.638 7 S HA 0.896 4.824 4.470 -0.903 0.000 0.298 7 S C -0.630 174.212 174.600 0.402 0.000 1.111 7 S CA -0.598 57.745 58.200 0.239 0.000 1.027 7 S CB 1.701 65.030 63.200 0.216 0.000 1.064 7 S HN 1.081 nan 8.310 nan 0.000 0.525 8 I N -0.631 120.146 120.570 0.345 0.000 2.740 8 I HA 0.838 4.466 4.170 -0.903 0.000 0.303 8 I C -0.422 175.994 176.117 0.498 0.000 1.044 8 I CA -0.925 60.627 61.300 0.419 0.000 1.064 8 I CB 2.338 40.543 38.000 0.342 0.000 1.249 8 I HN 0.809 nan 8.210 nan 0.000 0.433 9 S N 2.537 118.552 115.700 0.526 0.000 2.671 9 S HA 1.031 4.959 4.470 -0.903 0.000 0.299 9 S C -0.009 174.931 174.600 0.566 0.000 1.116 9 S CA -0.201 58.322 58.200 0.539 0.000 0.912 9 S CB 1.450 64.867 63.200 0.361 0.000 1.130 9 S HN 2.115 nan 8.310 nan 0.000 0.501 10 G N -0.680 108.427 108.800 0.511 0.000 2.526 10 G HA2 0.471 3.889 3.960 -0.903 0.000 0.250 10 G HA3 0.471 3.889 3.960 -0.903 0.000 0.250 10 G C 0.177 175.324 174.900 0.412 0.000 1.289 10 G CA -0.140 45.222 45.100 0.437 0.000 0.947 10 G HN 2.800 nan 8.290 nan 0.000 0.517 11 G N -2.796 106.172 108.800 0.280 0.000 2.576 11 G HA2 0.408 3.826 3.960 -0.903 0.000 0.686 11 G HA3 0.408 3.826 3.960 -0.903 0.000 0.686 11 G C -0.332 174.647 174.900 0.133 0.000 1.242 11 G CA 0.279 45.488 45.100 0.181 0.000 0.819 11 G HN 1.941 nan 8.290 nan 0.000 0.655 12 V N 1.970 121.932 119.914 0.079 0.000 2.493 12 V HA 0.401 3.979 4.120 -0.903 0.000 0.292 12 V C 1.955 178.078 176.094 0.047 0.000 1.016 12 V CA 2.121 64.455 62.300 0.056 0.000 1.097 12 V CB 0.495 32.337 31.823 0.031 0.000 0.947 12 V HN 2.779 nan 8.190 nan 0.000 0.479 13 G N 3.671 112.498 108.800 0.046 0.000 2.162 13 G HA2 -0.178 3.240 3.960 -0.903 0.000 0.260 13 G HA3 -0.178 3.240 3.960 -0.903 0.000 0.260 13 G C 0.585 175.514 174.900 0.048 0.000 0.976 13 G CA 0.190 45.310 45.100 0.034 0.000 0.655 13 G HN 1.294 nan 8.290 nan 0.000 0.533 14 G N -1.008 107.842 108.800 0.082 0.000 2.516 14 G HA2 0.490 3.908 3.960 -0.903 0.000 0.276 14 G HA3 0.490 3.908 3.960 -0.903 0.000 0.276 14 G C 0.784 175.695 174.900 0.019 0.000 1.390 14 G CA -0.192 44.974 45.100 0.110 0.000 1.050 14 G HN 0.350 nan 8.290 nan 0.000 0.519 15 R N -0.223 120.230 120.500 -0.079 0.000 2.334 15 R HA 0.295 4.093 4.340 -0.903 0.000 0.220 15 R C 1.206 177.436 176.300 -0.117 0.000 0.917 15 R CA 0.592 56.572 56.100 -0.199 0.000 1.073 15 R CB -0.219 29.766 30.300 -0.526 0.000 1.056 15 R HN 0.926 nan 8.270 nan 0.000 0.506 16 G N 1.930 110.719 108.800 -0.019 0.000 2.725 16 G HA2 -0.257 3.161 3.960 -0.903 0.000 0.220 16 G HA3 -0.257 3.161 3.960 -0.903 0.000 0.220 16 G C -1.025 173.880 174.900 0.008 0.000 1.357 16 G CA -0.358 44.743 45.100 0.002 0.000 0.866 16 G HN 0.436 nan 8.290 nan 0.000 0.548 17 N N -0.430 118.238 118.700 -0.054 0.000 2.416 17 N HA 0.603 4.801 4.740 -0.903 0.000 0.276 17 N C -2.283 173.039 175.510 -0.313 0.000 1.261 17 N CA -1.196 51.776 53.050 -0.131 0.000 0.790 17 N CB 2.760 41.188 38.487 -0.098 0.000 1.554 17 N HN 0.460 nan 8.380 nan 0.000 0.481 18 P HA 0.184 nan 4.420 nan 0.000 0.253 18 P C 0.170 177.009 177.300 -0.769 0.000 1.260 18 P CA 0.275 62.977 63.100 -0.663 0.000 0.800 18 P CB -0.101 31.168 31.700 -0.719 0.000 1.162 19 F N 0.233 120.035 119.950 -0.247 0.000 2.419 19 F HA 0.250 4.233 4.527 -0.907 0.000 0.283 19 F C 1.293 176.953 175.800 -0.234 0.000 1.044 19 F CA 0.024 57.876 58.000 -0.248 0.000 1.376 19 F CB 0.160 38.961 39.000 -0.331 0.000 1.131 19 F HN -0.328 nan 8.300 nan 0.000 0.585 20 R N 1.247 121.639 120.500 -0.179 0.000 2.521 20 R HA 0.246 4.044 4.340 -0.903 0.000 0.295 20 R C -2.293 173.956 176.300 -0.085 0.000 1.183 20 R CA -1.722 54.319 56.100 -0.098 0.000 0.957 20 R CB 0.708 30.979 30.300 -0.049 0.000 1.171 20 R HN -0.018 nan 8.270 nan 0.000 0.494 21 P HA -0.116 nan 4.420 nan 0.000 0.215 21 P C -0.026 177.273 177.300 -0.002 0.000 1.153 21 P CA 1.219 64.297 63.100 -0.037 0.000 0.853 21 P CB 0.451 32.134 31.700 -0.028 0.000 0.788 22 D N -0.636 119.777 120.400 0.022 0.000 2.358 22 D HA 0.065 4.163 4.640 -0.903 0.000 0.224 22 D C 0.079 176.426 176.300 0.078 0.000 1.123 22 D CA 0.315 54.341 54.000 0.043 0.000 0.833 22 D CB -0.059 40.764 40.800 0.038 0.000 0.946 22 D HN 0.178 nan 8.370 nan 0.000 0.505 23 D N 1.376 121.843 120.400 0.112 0.000 2.344 23 D HA 0.055 4.153 4.640 -0.903 0.000 0.239 23 D C -0.012 176.434 176.300 0.243 0.000 1.064 23 D CA -0.444 53.676 54.000 0.200 0.000 0.829 23 D CB 1.471 42.465 40.800 0.324 0.000 1.129 23 D HN -0.128 nan 8.370 nan 0.000 0.506 24 D N 1.834 122.355 120.400 0.201 0.000 2.336 24 D HA 0.172 4.270 4.640 -0.903 0.000 0.228 24 D C 0.995 177.435 176.300 0.233 0.000 1.120 24 D CA -0.570 53.548 54.000 0.197 0.000 0.839 24 D CB 0.005 40.879 40.800 0.123 0.000 0.932 24 D HN 0.319 nan 8.370 nan 0.000 0.509 25 G N 0.223 109.198 108.800 0.292 0.000 2.611 25 G HA2 0.382 3.800 3.960 -0.903 0.000 0.273 25 G HA3 0.382 3.800 3.960 -0.903 0.000 0.273 25 G C -0.104 174.918 174.900 0.202 0.000 1.305 25 G CA -0.619 44.571 45.100 0.150 0.000 1.010 25 G HN 0.162 nan 8.290 nan 0.000 0.509 26 I N 0.280 120.861 120.570 0.020 0.000 2.331 26 I HA 0.370 3.998 4.170 -0.903 0.000 0.292 26 I C -0.900 175.156 176.117 -0.103 0.000 0.998 26 I CA -0.395 60.991 61.300 0.144 0.000 1.267 26 I CB 0.804 38.953 38.000 0.248 0.000 1.386 26 I HN 0.124 nan 8.210 nan 0.000 0.476 27 F N 4.884 124.985 119.950 0.251 0.000 2.507 27 F HA 0.390 4.373 4.527 -0.906 0.000 0.325 27 F C 0.344 176.283 175.800 0.232 0.000 1.116 27 F CA -0.934 57.189 58.000 0.205 0.000 0.930 27 F CB 1.718 40.902 39.000 0.307 0.000 1.146 27 F HN 0.015 nan 8.300 nan 0.000 0.447 28 V N 3.286 123.342 119.914 0.236 0.000 2.599 28 V HA 0.049 3.627 4.120 -0.903 0.000 0.300 28 V C 0.441 176.711 176.094 0.295 0.000 1.034 28 V CA 0.904 63.330 62.300 0.210 0.000 1.115 28 V CB 0.716 32.489 31.823 -0.084 0.000 0.934 28 V HN 1.037 nan 8.190 nan 0.000 0.485 29 T N 4.608 119.406 114.554 0.407 0.000 3.205 29 T HA 0.246 4.054 4.350 -0.903 0.000 0.238 29 T C 0.654 175.573 174.700 0.365 0.000 0.974 29 T CA 0.124 62.521 62.100 0.494 0.000 1.246 29 T CB 0.269 69.403 68.868 0.443 0.000 1.007 29 T HN 0.527 nan 8.240 nan 0.000 0.414 30 R N 0.737 121.414 120.500 0.296 0.000 2.740 30 R HA 0.751 4.549 4.340 -0.903 0.000 0.282 30 R C -1.653 174.802 176.300 0.259 0.000 0.969 30 R CA -0.574 55.676 56.100 0.249 0.000 0.918 30 R CB 2.518 32.938 30.300 0.199 0.000 1.175 30 R HN 0.029 nan 8.270 nan 0.000 0.464 31 V N 2.183 122.221 119.914 0.206 0.000 2.531 31 V HA 0.202 3.780 4.120 -0.903 0.000 0.301 31 V C -0.232 175.891 176.094 0.048 0.000 1.034 31 V CA -0.854 61.541 62.300 0.158 0.000 0.865 31 V CB 1.627 33.503 31.823 0.088 0.000 0.995 31 V HN 0.699 nan 8.190 nan 0.000 0.424 32 Q N 5.984 125.765 119.800 -0.032 0.000 2.271 32 Q HA 0.203 4.001 4.340 -0.903 0.000 0.273 32 Q C -2.375 173.450 176.000 -0.292 0.000 1.051 32 Q CA -1.266 54.312 55.803 -0.375 0.000 0.901 32 Q CB 1.044 29.631 28.738 -0.253 0.000 1.174 32 Q HN 0.452 nan 8.270 nan 0.000 0.385 33 P HA -0.066 nan 4.420 nan 0.000 0.268 33 P C -0.693 176.530 177.300 -0.127 0.000 1.205 33 P CA 0.348 63.345 63.100 -0.171 0.000 0.771 33 P CB 0.590 32.220 31.700 -0.117 0.000 0.858 34 E N -0.726 119.438 120.200 -0.060 0.000 3.253 34 E HA -0.190 3.618 4.350 -0.903 0.000 0.284 34 E C 0.771 177.352 176.600 -0.031 0.000 0.958 34 E CA 1.320 57.700 56.400 -0.034 0.000 0.917 34 E CB -1.547 28.139 29.700 -0.022 0.000 1.466 34 E HN 0.726 nan 8.360 nan 0.000 0.455 35 G N 0.315 109.091 108.800 -0.041 0.000 2.543 35 G HA2 0.359 3.777 3.960 -0.903 0.000 0.290 35 G HA3 0.359 3.777 3.960 -0.903 0.000 0.290 35 G C -1.607 173.304 174.900 0.018 0.000 1.310 35 G CA -0.562 44.532 45.100 -0.011 0.000 1.025 35 G HN -0.143 nan 8.290 nan 0.000 0.502 36 P HA -0.038 nan 4.420 nan 0.000 0.218 36 P C 1.440 178.776 177.300 0.060 0.000 1.148 36 P CA 1.820 64.952 63.100 0.054 0.000 0.822 36 P CB 0.249 31.994 31.700 0.075 0.000 0.784 37 A N -0.689 122.184 122.820 0.089 0.000 2.308 37 A HA 0.081 3.859 4.320 -0.903 0.000 0.217 37 A C 2.067 179.648 177.584 -0.005 0.000 1.216 37 A CA 0.664 52.730 52.037 0.048 0.000 0.864 37 A CB -0.988 18.071 19.000 0.099 0.000 0.902 37 A HN 0.252 nan 8.150 nan 0.000 0.499 38 S N 0.272 115.974 115.700 0.003 0.000 2.423 38 S HA -0.089 3.839 4.470 -0.903 0.000 0.231 38 S C 1.548 176.137 174.600 -0.019 0.000 1.014 38 S CA 1.140 59.333 58.200 -0.012 0.000 0.965 38 S CB -0.163 63.027 63.200 -0.017 0.000 0.785 38 S HN 0.443 nan 8.310 nan 0.000 0.495 39 K N 0.366 120.754 120.400 -0.020 0.000 2.367 39 K HA 0.378 4.156 4.320 -0.903 0.000 0.194 39 K C 1.361 177.939 176.600 -0.035 0.000 1.027 39 K CA 0.174 56.447 56.287 -0.023 0.000 1.075 39 K CB 0.122 32.612 32.500 -0.017 0.000 0.845 39 K HN 0.432 nan 8.250 nan 0.000 0.529 40 L N -0.288 120.905 121.223 -0.050 0.000 2.653 40 L HA 0.241 4.039 4.340 -0.903 0.000 0.230 40 L C 0.590 177.398 176.870 -0.103 0.000 1.055 40 L CA 0.159 54.958 54.840 -0.069 0.000 0.880 40 L CB 0.434 42.452 42.059 -0.068 0.000 1.195 40 L HN -0.071 nan 8.230 nan 0.000 0.492 41 L N 0.183 121.328 121.223 -0.130 0.000 2.319 41 L HA 0.481 4.279 4.340 -0.903 0.000 0.267 41 L C -0.824 175.967 176.870 -0.132 0.000 1.011 41 L CA -0.541 54.187 54.840 -0.186 0.000 0.818 41 L CB 1.991 43.839 42.059 -0.351 0.000 1.316 41 L HN 0.083 nan 8.230 nan 0.000 0.432 42 Q N 0.650 120.370 119.800 -0.132 0.000 2.416 42 Q HA 0.566 4.364 4.340 -0.903 0.000 0.281 42 Q C -2.853 173.084 176.000 -0.106 0.000 1.067 42 Q CA -2.292 53.460 55.803 -0.084 0.000 0.809 42 Q CB 2.040 30.740 28.738 -0.063 0.000 1.418 42 Q HN 0.189 nan 8.270 nan 0.000 0.411 43 P HA -0.004 nan 4.420 nan 0.000 0.261 43 P C 0.575 177.598 177.300 -0.463 0.000 1.173 43 P CA 2.169 65.210 63.100 -0.099 0.000 0.760 43 P CB 0.308 32.093 31.700 0.141 0.000 0.783 44 G N 2.008 110.168 108.800 -1.067 0.000 2.195 44 G HA2 -0.194 3.224 3.960 -0.903 0.000 0.246 44 G HA3 -0.194 3.224 3.960 -0.903 0.000 0.246 44 G C -0.117 174.609 174.900 -0.289 0.000 0.984 44 G CA -0.359 44.013 45.100 -1.214 0.000 0.633 44 G HN 0.504 nan 8.290 nan 0.000 0.525 45 D N 1.094 121.368 120.400 -0.211 0.000 2.450 45 D HA 0.341 4.439 4.640 -0.903 0.000 0.247 45 D C 0.582 176.788 176.300 -0.156 0.000 1.162 45 D CA 0.484 54.400 54.000 -0.140 0.000 0.879 45 D CB 1.055 41.752 40.800 -0.172 0.000 1.163 45 D HN 0.474 nan 8.370 nan 0.000 0.472 46 K N 3.255 123.507 120.400 -0.246 0.000 2.248 46 K HA 0.290 4.068 4.320 -0.903 0.000 0.281 46 K C -0.270 176.147 176.600 -0.305 0.000 1.054 46 K CA -0.563 55.398 56.287 -0.543 0.000 0.903 46 K CB 0.491 32.630 32.500 -0.602 0.000 1.077 46 K HN 0.382 nan 8.250 nan 0.000 0.474 47 I N 7.431 127.855 120.570 -0.244 0.000 2.396 47 I HA 0.065 3.693 4.170 -0.903 0.000 0.289 47 I C 1.232 177.291 176.117 -0.096 0.000 1.056 47 I CA -0.092 61.111 61.300 -0.161 0.000 1.365 47 I CB 0.741 38.668 38.000 -0.123 0.000 1.407 47 I HN 0.697 nan 8.210 nan 0.000 0.509 48 I N 2.284 122.790 120.570 -0.107 0.000 4.070 48 I HA 0.324 3.952 4.170 -0.903 0.000 0.328 48 I C 0.474 176.591 176.117 -0.001 0.000 1.298 48 I CA 0.150 61.440 61.300 -0.016 0.000 1.173 48 I CB 0.364 38.347 38.000 -0.028 0.000 1.051 48 I HN 0.607 nan 8.210 nan 0.000 0.409 49 Q N 1.459 121.168 119.800 -0.151 0.000 2.386 49 Q HA 0.737 4.535 4.340 -0.903 0.000 0.274 49 Q C -2.082 173.725 176.000 -0.321 0.000 1.011 49 Q CA -0.695 55.026 55.803 -0.136 0.000 0.867 49 Q CB 2.778 31.482 28.738 -0.057 0.000 1.409 49 Q HN 0.385 nan 8.270 nan 0.000 0.395 50 A N 2.825 125.486 122.820 -0.266 0.000 2.402 50 A HA 0.558 4.336 4.320 -0.903 0.000 0.291 50 A C -0.680 176.823 177.584 -0.135 0.000 1.051 50 A CA -0.458 51.437 52.037 -0.237 0.000 0.716 50 A CB 0.904 19.727 19.000 -0.296 0.000 1.223 50 A HN 0.877 nan 8.150 nan 0.000 0.425 51 N N 1.035 119.547 118.700 -0.314 0.000 2.716 51 N HA -0.221 3.977 4.740 -0.903 0.000 0.250 51 N C 1.153 176.597 175.510 -0.110 0.000 1.033 51 N CA 2.937 55.776 53.050 -0.350 0.000 0.727 51 N CB -0.972 36.967 38.487 -0.913 0.000 0.950 51 N HN 2.215 nan 8.380 nan 0.000 0.541 52 G N -2.810 105.940 108.800 -0.085 0.000 2.225 52 G HA2 -0.371 3.047 3.960 -0.903 0.000 0.254 52 G HA3 -0.371 3.047 3.960 -0.903 0.000 0.254 52 G C -0.062 174.759 174.900 -0.131 0.000 0.988 52 G CA 0.334 45.362 45.100 -0.121 0.000 0.625 52 G HN 0.458 nan 8.290 nan 0.000 0.527 53 Y N 1.765 122.124 120.300 0.098 0.000 2.336 53 Y HA 0.579 4.588 4.550 -0.901 0.000 0.335 53 Y C 1.112 177.171 175.900 0.265 0.000 1.046 53 Y CA 0.238 58.467 58.100 0.216 0.000 1.198 53 Y CB 1.527 40.221 38.460 0.391 0.000 1.182 53 Y HN 0.141 nan 8.280 nan 0.000 0.502 54 S N 2.865 118.759 115.700 0.323 0.000 2.549 54 S HA 0.121 4.049 4.470 -0.903 0.000 0.283 54 S C 0.238 175.122 174.600 0.473 0.000 1.320 54 S CA -0.302 58.072 58.200 0.289 0.000 1.058 54 S CB 0.108 63.402 63.200 0.157 0.000 0.882 54 S HN 0.547 nan 8.310 nan 0.000 0.498 55 F N 3.634 123.626 119.950 0.069 0.000 2.664 55 F HA 0.419 4.402 4.527 -0.907 0.000 0.303 55 F C 0.297 176.111 175.800 0.024 0.000 1.092 55 F CA -0.843 57.186 58.000 0.048 0.000 1.305 55 F CB 0.087 39.109 39.000 0.036 0.000 1.054 55 F HN 0.419 nan 8.300 nan 0.000 0.565 56 I N 1.497 122.167 120.570 0.167 0.000 2.496 56 I HA 0.059 3.687 4.170 -0.903 0.000 0.285 56 I C 0.732 176.884 176.117 0.059 0.000 1.080 56 I CA 0.137 61.491 61.300 0.090 0.000 1.404 56 I CB -0.152 37.891 38.000 0.071 0.000 1.403 56 I HN 0.278 nan 8.210 nan 0.000 0.539 57 N N 2.637 121.363 118.700 0.043 0.000 2.909 57 N HA -0.227 3.971 4.740 -0.903 0.000 0.242 57 N C 0.050 175.558 175.510 -0.004 0.000 0.975 57 N CA 0.683 53.748 53.050 0.025 0.000 0.921 57 N CB -1.127 37.374 38.487 0.023 0.000 1.112 57 N HN 0.617 nan 8.380 nan 0.000 0.581 58 I N 1.589 122.138 120.570 -0.036 0.000 2.581 58 I HA 0.024 3.652 4.170 -0.903 0.000 0.288 58 I C 0.838 176.900 176.117 -0.091 0.000 1.047 58 I CA -0.147 61.082 61.300 -0.118 0.000 1.374 58 I CB 0.762 38.582 38.000 -0.300 0.000 1.423 58 I HN 0.005 nan 8.210 nan 0.000 0.549 59 E N 4.660 124.797 120.200 -0.104 0.000 2.345 59 E HA 0.048 3.856 4.350 -0.903 0.000 0.259 59 E C 0.623 177.172 176.600 -0.086 0.000 1.117 59 E CA -0.425 55.937 56.400 -0.063 0.000 0.913 59 E CB 0.700 30.355 29.700 -0.075 0.000 1.057 59 E HN 0.593 nan 8.360 nan 0.000 0.432 60 H N 2.122 121.136 119.070 -0.094 0.000 2.267 60 H HA -0.129 3.882 4.556 -0.908 0.000 0.297 60 H C 1.872 177.084 175.328 -0.193 0.000 1.080 60 H CA 2.190 58.190 56.048 -0.080 0.000 1.278 60 H CB -0.208 29.556 29.762 0.004 0.000 1.365 60 H HN 0.732 nan 8.280 nan 0.000 0.489 61 G N 0.086 108.727 108.800 -0.265 0.000 2.450 61 G HA2 -0.258 3.160 3.960 -0.903 0.000 0.220 61 G HA3 -0.258 3.160 3.960 -0.903 0.000 0.220 61 G C 1.720 176.477 174.900 -0.238 0.000 1.130 61 G CA 0.670 45.550 45.100 -0.366 0.000 0.760 61 G HN 0.496 nan 8.290 nan 0.000 0.557 62 Q N 0.113 119.769 119.800 -0.240 0.000 2.084 62 Q HA 0.009 3.807 4.340 -0.903 0.000 0.202 62 Q C 3.040 178.835 176.000 -0.341 0.000 0.978 62 Q CA 1.206 56.859 55.803 -0.251 0.000 0.844 62 Q CB -0.256 28.345 28.738 -0.229 0.000 0.898 62 Q HN 0.484 nan 8.270 nan 0.000 0.426 63 A N 0.364 122.931 122.820 -0.422 0.000 1.877 63 A HA -0.146 3.632 4.320 -0.903 0.000 0.216 63 A C 2.342 179.768 177.584 -0.262 0.000 1.186 63 A CA 1.391 53.108 52.037 -0.534 0.000 0.620 63 A CB -0.759 17.941 19.000 -0.500 0.000 0.822 63 A HN 0.209 nan 8.150 nan 0.000 0.443 64 V N -0.091 119.676 119.914 -0.245 0.000 2.295 64 V HA -0.229 3.349 4.120 -0.903 0.000 0.246 64 V C 2.807 178.798 176.094 -0.172 0.000 1.049 64 V CA 2.397 64.603 62.300 -0.157 0.000 1.024 64 V CB -0.847 30.941 31.823 -0.058 0.000 0.648 64 V HN 0.562 nan 8.190 nan 0.000 0.447 65 S N -0.256 115.337 115.700 -0.178 0.000 2.382 65 S HA -0.114 3.814 4.470 -0.903 0.000 0.228 65 S C 1.908 176.320 174.600 -0.314 0.000 1.027 65 S CA 1.408 59.487 58.200 -0.201 0.000 0.991 65 S CB -0.334 62.768 63.200 -0.163 0.000 0.823 65 S HN 0.426 nan 8.310 nan 0.000 0.469 66 L N 0.916 121.911 121.223 -0.379 0.000 1.994 66 L HA -0.096 3.702 4.340 -0.903 0.000 0.208 66 L C 2.240 178.533 176.870 -0.963 0.000 1.071 66 L CA 1.183 55.649 54.840 -0.623 0.000 0.745 66 L CB -0.430 41.344 42.059 -0.475 0.000 0.892 66 L HN 0.297 nan 8.230 nan 0.000 0.431 67 L N -0.535 120.394 121.223 -0.490 0.000 2.083 67 L HA -0.251 3.547 4.340 -0.903 0.000 0.209 67 L C 2.522 179.208 176.870 -0.307 0.000 1.083 67 L CA 1.367 56.020 54.840 -0.313 0.000 0.752 67 L CB -0.417 41.648 42.059 0.010 0.000 0.899 67 L HN 0.217 nan 8.230 nan 0.000 0.433 68 K N -0.632 119.591 120.400 -0.295 0.000 2.211 68 K HA -0.120 3.658 4.320 -0.903 0.000 0.203 68 K C 2.041 178.510 176.600 -0.219 0.000 1.050 68 K CA 1.701 57.852 56.287 -0.227 0.000 0.945 68 K CB -0.186 32.181 32.500 -0.221 0.000 0.732 68 K HN 0.475 nan 8.250 nan 0.000 0.451 69 T N -1.156 113.200 114.554 -0.330 0.000 3.043 69 T HA 0.010 3.818 4.350 -0.903 0.000 0.263 69 T C 0.604 175.255 174.700 -0.082 0.000 1.094 69 T CA -0.058 61.905 62.100 -0.229 0.000 1.127 69 T CB -0.204 68.495 68.868 -0.281 0.000 0.905 69 T HN -0.188 nan 8.240 nan 0.000 0.490 70 F N 2.943 122.871 119.950 -0.036 0.000 2.529 70 F HA 0.385 4.370 4.527 -0.903 0.000 0.365 70 F C 0.920 176.715 175.800 -0.008 0.000 1.102 70 F CA -1.223 56.771 58.000 -0.010 0.000 1.271 70 F CB 0.109 39.113 39.000 0.007 0.000 1.120 70 F HN 0.191 nan 8.300 nan 0.000 0.579 71 Q N 2.465 122.392 119.800 0.213 0.000 2.241 71 Q HA 0.329 4.127 4.340 -0.903 0.000 0.254 71 Q C 0.394 176.443 176.000 0.080 0.000 0.917 71 Q CA -0.417 55.450 55.803 0.107 0.000 0.919 71 Q CB 1.316 30.101 28.738 0.077 0.000 1.237 71 Q HN 0.773 nan 8.270 nan 0.000 0.434 72 N N -0.276 118.458 118.700 0.058 0.000 3.267 72 N HA -0.252 3.946 4.740 -0.903 0.000 0.194 72 N C -0.527 175.007 175.510 0.039 0.000 0.368 72 N CA 1.966 55.039 53.050 0.039 0.000 2.017 72 N CB -0.823 37.679 38.487 0.026 0.000 1.401 72 N HN 0.510 nan 8.380 nan 0.000 0.383 73 T N 1.223 115.791 114.554 0.022 0.000 2.829 73 T HA 0.630 4.438 4.350 -0.903 0.000 0.282 73 T C -0.691 173.999 174.700 -0.016 0.000 0.990 73 T CA -0.557 61.547 62.100 0.007 0.000 1.028 73 T CB 1.971 70.834 68.868 -0.008 0.000 0.951 73 T HN 0.188 nan 8.240 nan 0.000 0.460 74 V N 3.336 123.244 119.914 -0.009 0.000 2.444 74 V HA 0.374 3.952 4.120 -0.903 0.000 0.294 74 V C 0.115 176.164 176.094 -0.075 0.000 1.022 74 V CA -0.910 61.355 62.300 -0.059 0.000 0.850 74 V CB 1.629 33.490 31.823 0.065 0.000 0.992 74 V HN 0.856 nan 8.190 nan 0.000 0.426 75 E N 5.238 125.354 120.200 -0.140 0.000 2.194 75 E HA 0.518 4.326 4.350 -0.903 0.000 0.284 75 E C -1.407 175.110 176.600 -0.139 0.000 1.035 75 E CA -0.406 55.922 56.400 -0.120 0.000 0.836 75 E CB 0.910 30.536 29.700 -0.124 0.000 1.070 75 E HN 0.593 nan 8.360 nan 0.000 0.401 76 L N 5.608 126.760 121.223 -0.117 0.000 2.346 76 L HA 0.525 4.323 4.340 -0.903 0.000 0.274 76 L C -0.245 176.541 176.870 -0.139 0.000 1.007 76 L CA -0.910 53.842 54.840 -0.148 0.000 0.818 76 L CB 1.760 43.738 42.059 -0.134 0.000 1.284 76 L HN 0.540 nan 8.230 nan 0.000 0.424 77 I N 4.140 124.618 120.570 -0.154 0.000 2.362 77 I HA 0.405 4.033 4.170 -0.903 0.000 0.289 77 I C -0.530 175.504 176.117 -0.137 0.000 0.994 77 I CA -0.637 60.589 61.300 -0.124 0.000 1.158 77 I CB 1.747 39.688 38.000 -0.099 0.000 1.315 77 I HN 0.444 nan 8.210 nan 0.000 0.451 78 I N 4.866 125.360 120.570 -0.126 0.000 2.846 78 I HA 0.694 4.322 4.170 -0.903 0.000 0.307 78 I C -0.867 175.188 176.117 -0.104 0.000 1.053 78 I CA -0.835 60.384 61.300 -0.134 0.000 1.050 78 I CB 1.982 39.887 38.000 -0.158 0.000 1.239 78 I HN 0.142 nan 8.210 nan 0.000 0.439 79 V N 4.072 123.924 119.914 -0.104 0.000 2.417 79 V HA 0.612 4.190 4.120 -0.903 0.000 0.291 79 V C -0.133 175.926 176.094 -0.058 0.000 1.024 79 V CA -0.540 61.719 62.300 -0.069 0.000 0.861 79 V CB 1.279 33.071 31.823 -0.052 0.000 0.985 79 V HN 0.837 nan 8.190 nan 0.000 0.436 80 R N 3.091 123.566 120.500 -0.042 0.000 2.599 80 R HA 0.500 4.298 4.340 -0.903 0.000 0.295 80 R C -0.502 175.790 176.300 -0.012 0.000 0.963 80 R CA -0.599 55.480 56.100 -0.036 0.000 0.883 80 R CB 1.860 32.130 30.300 -0.049 0.000 1.171 80 R HN 0.857 nan 8.270 nan 0.000 0.450 81 E N 3.009 123.210 120.200 0.001 0.000 2.259 81 E HA 0.162 3.970 4.350 -0.903 0.000 0.281 81 E C 0.189 176.792 176.600 0.004 0.000 1.027 81 E CA -0.483 55.925 56.400 0.013 0.000 0.838 81 E CB 1.282 31.001 29.700 0.032 0.000 1.066 81 E HN 0.536 nan 8.360 nan 0.000 0.401 82 V N 1.127 121.044 119.914 0.005 0.000 3.484 82 V HA 0.498 4.076 4.120 -0.903 0.000 0.252 82 V C 0.911 177.008 176.094 0.006 0.000 1.282 82 V CA 0.344 62.645 62.300 0.002 0.000 1.104 82 V CB 0.737 32.558 31.823 -0.003 0.000 0.868 82 V HN 0.781 nan 8.190 nan 0.000 0.457 83 G N 1.260 110.066 108.800 0.009 0.000 2.507 83 G HA2 -0.129 3.289 3.960 -0.903 0.000 0.225 83 G HA3 -0.129 3.289 3.960 -0.903 0.000 0.225 83 G C -0.194 174.716 174.900 0.017 0.000 1.078 83 G CA 0.002 45.111 45.100 0.014 0.000 0.939 83 G HN 0.242 nan 8.290 nan 0.000 0.538 84 N N 1.224 119.933 118.700 0.014 0.000 3.243 84 N HA 0.352 4.550 4.740 -0.903 0.000 0.310 84 N C 1.669 177.189 175.510 0.015 0.000 1.313 84 N CA 1.486 54.545 53.050 0.015 0.000 1.204 84 N CB -0.357 38.137 38.487 0.012 0.000 1.483 84 N HN 1.252 nan 8.380 nan 0.000 0.553 85 G N 0.324 109.136 108.800 0.019 0.000 2.383 85 G HA2 -0.290 3.128 3.960 -0.903 0.000 0.229 85 G HA3 -0.290 3.128 3.960 -0.903 0.000 0.229 85 G C 0.292 175.202 174.900 0.017 0.000 1.089 85 G CA 0.110 45.221 45.100 0.019 0.000 0.640 85 G HN 0.758 nan 8.290 nan 0.000 0.510 86 A N 0.654 123.482 122.820 0.013 0.000 2.462 86 A HA 0.625 4.403 4.320 -0.903 0.000 0.243 86 A C 0.353 177.942 177.584 0.008 0.000 1.076 86 A CA 1.103 53.145 52.037 0.009 0.000 0.773 86 A CB 0.302 19.305 19.000 0.006 0.000 1.010 86 A HN 0.557 nan 8.150 nan 0.000 0.493 87 K N 1.207 121.609 120.400 0.004 0.000 2.464 87 K HA 0.461 4.239 4.320 -0.903 0.000 0.253 87 K C -1.120 175.476 176.600 -0.007 0.000 0.933 87 K CA -0.427 55.861 56.287 0.001 0.000 0.801 87 K CB 2.336 34.840 32.500 0.006 0.000 1.271 87 K HN 0.854 nan 8.250 nan 0.000 0.430 88 Q N 1.215 121.006 119.800 -0.014 0.000 2.365 88 Q HA 0.230 4.028 4.340 -0.903 0.000 0.269 88 Q C -1.371 174.611 176.000 -0.030 0.000 1.061 88 Q CA -0.732 55.058 55.803 -0.022 0.000 0.816 88 Q CB 2.815 31.538 28.738 -0.025 0.000 1.325 88 Q HN 0.453 nan 8.270 nan 0.000 0.446 89 E N 3.559 123.739 120.200 -0.032 0.000 2.113 89 E HA 0.376 4.184 4.350 -0.903 0.000 0.273 89 E C -1.193 175.378 176.600 -0.048 0.000 0.924 89 E CA -0.325 56.050 56.400 -0.042 0.000 0.764 89 E CB 0.725 30.402 29.700 -0.037 0.000 1.104 89 E HN 0.503 nan 8.360 nan 0.000 0.406 90 I N 4.486 125.020 120.570 -0.061 0.000 2.433 90 I HA 0.388 4.016 4.170 -0.903 0.000 0.292 90 I C 0.010 176.083 176.117 -0.074 0.000 1.001 90 I CA -0.878 60.383 61.300 -0.064 0.000 1.119 90 I CB 1.823 39.782 38.000 -0.069 0.000 1.289 90 I HN 0.391 nan 8.210 nan 0.000 0.438 91 R N 6.442 126.902 120.500 -0.067 0.000 2.295 91 R HA 0.700 4.498 4.340 -0.903 0.000 0.324 91 R C -1.177 175.081 176.300 -0.069 0.000 0.968 91 R CA -0.440 55.617 56.100 -0.071 0.000 0.837 91 R CB 1.427 31.690 30.300 -0.062 0.000 1.133 91 R HN 0.591 nan 8.270 nan 0.000 0.450 92 V N 1.091 120.958 119.914 -0.078 0.000 3.001 92 V HA 0.688 4.266 4.120 -0.903 0.000 0.314 92 V C -0.787 175.270 176.094 -0.063 0.000 1.099 92 V CA -1.241 61.018 62.300 -0.069 0.000 0.989 92 V CB 2.182 33.956 31.823 -0.081 0.000 1.040 92 V HN 0.771 nan 8.190 nan 0.000 0.434 93 R N 1.409 121.881 120.500 -0.046 0.000 2.393 93 R HA 0.789 4.587 4.340 -0.903 0.000 0.315 93 R C -1.471 174.820 176.300 -0.014 0.000 0.952 93 R CA -0.585 55.494 56.100 -0.035 0.000 0.842 93 R CB 2.170 32.451 30.300 -0.032 0.000 1.163 93 R HN 0.687 nan 8.270 nan 0.000 0.450 94 V N 2.843 122.762 119.914 0.008 0.000 2.459 94 V HA 0.245 3.823 4.120 -0.903 0.000 0.295 94 V C -0.059 176.063 176.094 0.047 0.000 1.029 94 V CA -0.791 61.535 62.300 0.043 0.000 0.874 94 V CB 1.813 33.700 31.823 0.107 0.000 0.985 94 V HN 0.712 nan 8.190 nan 0.000 0.438 95 E N 3.791 124.016 120.200 0.041 0.000 2.115 95 E HA 0.300 4.108 4.350 -0.903 0.000 0.282 95 E C -0.599 176.028 176.600 0.045 0.000 0.987 95 E CA -0.624 55.797 56.400 0.035 0.000 0.797 95 E CB 1.419 31.133 29.700 0.022 0.000 1.086 95 E HN 0.500 nan 8.360 nan 0.000 0.397 96 K N 2.787 123.215 120.400 0.048 0.000 2.484 96 K HA 0.050 3.828 4.320 -0.903 0.000 0.280 96 K C -0.541 176.079 176.600 0.032 0.000 1.013 96 K CA 0.867 57.180 56.287 0.044 0.000 1.029 96 K CB 0.364 32.888 32.500 0.041 0.000 0.902 96 K HN 0.520 nan 8.250 nan 0.000 0.481 105 S N -0.948 114.733 115.700 -0.032 0.000 2.625 105 S HA 0.825 4.753 4.470 -0.903 0.000 0.271 105 S C -1.717 172.841 174.600 -0.071 0.000 1.161 105 S CA -0.776 57.395 58.200 -0.047 0.000 0.820 105 S CB 1.446 64.600 63.200 -0.076 0.000 1.137 105 S HN 1.411 nan 8.310 nan 0.000 0.470 106 V N 2.414 122.278 119.914 -0.083 0.000 2.525 106 V HA 0.605 4.183 4.120 -0.903 0.000 0.299 106 V C -2.259 173.779 176.094 -0.094 0.000 1.034 106 V CA -1.657 60.565 62.300 -0.129 0.000 0.863 106 V CB 1.645 33.261 31.823 -0.345 0.000 0.999 106 V HN 0.888 nan 8.190 nan 0.000 0.423 107 P HA 0.390 nan 4.420 nan 0.000 0.297 107 P C -0.340 176.927 177.300 -0.055 0.000 1.303 107 P CA -0.062 63.005 63.100 -0.055 0.000 0.753 107 P CB 0.763 32.392 31.700 -0.118 0.000 1.281 108 T N -4.508 110.054 114.554 0.013 0.000 2.926 108 T HA 0.397 4.205 4.350 -0.903 0.000 0.289 108 T C 0.049 174.778 174.700 0.049 0.000 1.054 108 T CA -0.860 61.245 62.100 0.008 0.000 1.015 108 T CB 0.168 69.037 68.868 0.002 0.000 1.167 108 T HN 0.468 nan 8.240 nan 0.000 0.526 109 N N 0.226 118.942 118.700 0.028 0.000 2.696 109 N HA -0.132 4.066 4.740 -0.903 0.000 0.256 109 N C -0.814 174.736 175.510 0.067 0.000 1.031 109 N CA 0.041 53.113 53.050 0.036 0.000 0.730 109 N CB -1.046 37.458 38.487 0.028 0.000 0.894 109 N HN 0.721 nan 8.380 nan 0.000 0.544 110 L N 1.022 122.281 121.223 0.060 0.000 2.410 110 L HA 0.213 4.011 4.340 -0.903 0.000 0.273 110 L C 0.543 177.446 176.870 0.054 0.000 1.144 110 L CA 0.682 55.572 54.840 0.082 0.000 0.863 110 L CB 0.368 42.442 42.059 0.025 0.000 1.140 110 L HN 0.150 nan 8.230 nan 0.000 0.463 111 E N 3.044 123.275 120.200 0.052 0.000 2.408 111 E HA 0.424 4.232 4.350 -0.903 0.000 0.275 111 E C -1.487 175.098 176.600 -0.025 0.000 0.935 111 E CA -1.056 55.354 56.400 0.017 0.000 0.775 111 E CB 2.279 31.983 29.700 0.008 0.000 1.277 111 E HN 0.307 nan 8.360 nan 0.000 0.455 112 V N 2.519 122.392 119.914 -0.069 0.000 2.406 112 V HA 0.047 3.625 4.120 -0.903 0.000 0.272 112 V C 0.869 176.896 176.094 -0.112 0.000 1.043 112 V CA -0.018 62.174 62.300 -0.180 0.000 0.915 112 V CB 1.213 32.753 31.823 -0.471 0.000 0.988 112 V HN 0.615 nan 8.190 nan 0.000 0.466 113 V N 3.967 123.815 119.914 -0.109 0.000 2.500 113 V HA 0.315 3.893 4.120 -0.903 0.000 0.243 113 V C 0.857 176.909 176.094 -0.070 0.000 1.039 113 V CA 1.498 63.751 62.300 -0.078 0.000 1.053 113 V CB 0.163 31.936 31.823 -0.084 0.000 0.695 113 V HN 0.916 nan 8.190 nan 0.000 0.463 114 A N -0.926 121.838 122.820 -0.094 0.000 2.549 114 A HA 0.892 4.670 4.320 -0.903 0.000 0.297 114 A C -0.944 176.583 177.584 -0.096 0.000 1.061 114 A CA 0.121 52.115 52.037 -0.071 0.000 0.690 114 A CB 1.718 20.682 19.000 -0.060 0.000 1.287 114 A HN 0.617 nan 8.150 nan 0.000 0.402 115 A N 0.676 123.465 122.820 -0.051 0.000 2.515 115 A HA 0.958 4.736 4.320 -0.903 0.000 0.298 115 A C -0.129 177.457 177.584 0.002 0.000 1.059 115 A CA 0.116 52.130 52.037 -0.039 0.000 0.698 115 A CB 1.387 20.396 19.000 0.015 0.000 1.289 115 A HN 2.168 nan 8.150 nan 0.000 0.404 116 T N -1.402 113.151 114.554 -0.001 0.000 2.910 116 T HA 0.703 4.511 4.350 -0.903 0.000 0.287 116 T C -2.324 172.395 174.700 0.031 0.000 1.050 116 T CA -1.690 60.416 62.100 0.010 0.000 1.011 116 T CB 1.303 70.165 68.868 -0.009 0.000 1.195 116 T HN 0.172 nan 8.240 nan 0.000 0.540 117 P HA 0.011 nan 4.420 nan 0.000 0.221 117 P C 1.134 178.459 177.300 0.043 0.000 1.145 117 P CA 1.227 64.354 63.100 0.046 0.000 0.795 117 P CB -0.047 31.675 31.700 0.036 0.000 0.775 118 T N -5.698 108.865 114.554 0.014 0.000 3.145 118 T HA 0.334 4.142 4.350 -0.903 0.000 0.281 118 T C 0.275 174.941 174.700 -0.056 0.000 1.003 118 T CA -0.124 61.973 62.100 -0.004 0.000 0.901 118 T CB -0.346 68.522 68.868 -0.001 0.000 1.112 118 T HN 0.124 nan 8.240 nan 0.000 0.535 119 S N 0.547 116.208 115.700 -0.065 0.000 2.570 119 S HA 0.778 4.706 4.470 -0.903 0.000 0.270 119 S C -1.646 172.880 174.600 -0.123 0.000 1.149 119 S CA -1.005 57.126 58.200 -0.114 0.000 0.837 119 S CB 1.609 64.751 63.200 -0.096 0.000 1.124 119 S HN 0.290 nan 8.310 nan 0.000 0.465 120 L N 1.541 122.663 121.223 -0.169 0.000 2.431 120 L HA 0.624 4.422 4.340 -0.903 0.000 0.266 120 L C -1.543 175.233 176.870 -0.157 0.000 0.978 120 L CA -0.897 53.825 54.840 -0.198 0.000 0.822 120 L CB 2.051 43.947 42.059 -0.272 0.000 1.310 120 L HN 0.735 nan 8.230 nan 0.000 0.409 121 L N 5.084 126.220 121.223 -0.144 0.000 2.280 121 L HA 0.612 4.410 4.340 -0.903 0.000 0.287 121 L C -0.347 176.456 176.870 -0.112 0.000 1.023 121 L CA -0.103 54.672 54.840 -0.109 0.000 0.819 121 L CB 1.025 43.024 42.059 -0.100 0.000 1.212 121 L HN 0.472 nan 8.230 nan 0.000 0.420 122 I N 2.102 122.636 120.570 -0.061 0.000 2.607 122 I HA 0.891 4.519 4.170 -0.903 0.000 0.305 122 I C -0.192 175.900 176.117 -0.042 0.000 0.995 122 I CA -0.403 60.886 61.300 -0.019 0.000 1.148 122 I CB 2.000 40.044 38.000 0.073 0.000 1.323 122 I HN 0.692 nan 8.210 nan 0.000 0.461 123 S N 2.848 118.529 115.700 -0.033 0.000 2.627 123 S HA 0.853 4.781 4.470 -0.903 0.000 0.283 123 S C -1.310 173.314 174.600 0.040 0.000 1.127 123 S CA -0.652 57.441 58.200 -0.180 0.000 0.863 123 S CB 1.560 64.642 63.200 -0.196 0.000 1.121 123 S HN 1.028 nan 8.310 nan 0.000 0.479 124 W N -0.377 120.848 121.300 -0.126 0.000 3.025 124 W HA 0.678 4.796 4.660 -0.903 0.000 0.343 124 W C -1.818 174.627 176.519 -0.124 0.000 1.246 124 W CA -0.784 56.483 57.345 -0.131 0.000 1.178 124 W CB -0.050 29.305 29.460 -0.175 0.000 1.463 124 W HN 0.425 nan 8.180 nan 0.000 0.578 125 D N 1.680 122.174 120.400 0.157 0.000 2.383 125 D HA 0.362 4.460 4.640 -0.903 0.000 0.252 125 D C 0.164 176.475 176.300 0.018 0.000 1.166 125 D CA 0.455 54.471 54.000 0.028 0.000 0.879 125 D CB 1.382 42.204 40.800 0.036 0.000 1.164 125 D HN 0.659 nan 8.370 nan 0.000 0.462 126 A N 2.510 125.235 122.820 -0.159 0.000 2.451 126 A HA 0.297 4.075 4.320 -0.903 0.000 0.266 126 A C 0.335 177.706 177.584 -0.354 0.000 1.119 126 A CA 0.050 51.890 52.037 -0.328 0.000 0.786 126 A CB 0.311 19.001 19.000 -0.516 0.000 1.061 126 A HN 0.313 nan 8.150 nan 0.000 0.503 127 S N 1.502 117.050 115.700 -0.255 0.000 2.659 127 S HA 0.475 4.403 4.470 -0.903 0.000 0.312 127 S C -0.292 174.182 174.600 -0.209 0.000 1.114 127 S CA -0.370 57.705 58.200 -0.209 0.000 1.063 127 S CB 0.344 63.531 63.200 -0.021 0.000 0.996 127 S HN 0.600 nan 8.310 nan 0.000 0.478 128 Y N 2.593 122.858 120.300 -0.058 0.000 2.470 128 Y HA 0.276 4.296 4.550 -0.885 0.000 0.284 128 Y C -0.358 175.155 175.900 -0.646 0.000 1.188 128 Y CA -0.238 57.713 58.100 -0.249 0.000 1.269 128 Y CB 0.182 38.416 38.460 -0.377 0.000 1.094 128 Y HN 0.575 nan 8.280 nan 0.000 0.518 129 Y N -1.343 119.084 120.300 0.212 0.000 2.553 129 Y HA 0.601 4.600 4.550 -0.918 0.000 0.347 129 Y C 0.989 176.928 175.900 0.066 0.000 1.019 129 Y CA -1.126 57.039 58.100 0.109 0.000 1.032 129 Y CB 1.944 40.468 38.460 0.106 0.000 1.284 129 Y HN -0.044 nan 8.280 nan 0.000 0.466 130 G N 0.177 109.104 108.800 0.211 0.000 2.176 130 G HA2 -0.220 3.198 3.960 -0.903 0.000 0.253 130 G HA3 -0.220 3.198 3.960 -0.903 0.000 0.253 130 G C -0.778 174.246 174.900 0.207 0.000 0.979 130 G CA 0.074 45.285 45.100 0.185 0.000 0.641 130 G HN 0.565 nan 8.290 nan 0.000 0.530 131 V N 0.781 120.759 119.914 0.107 0.000 2.487 131 V HA 0.688 4.266 4.120 -0.903 0.000 0.298 131 V C 1.164 177.286 176.094 0.045 0.000 1.028 131 V CA 0.471 62.802 62.300 0.051 0.000 0.860 131 V CB 1.526 33.264 31.823 -0.142 0.000 0.991 131 V HN 0.282 nan 8.190 nan 0.000 0.427 132 S N 3.938 119.689 115.700 0.085 0.000 2.362 132 S HA 0.118 4.046 4.470 -0.903 0.000 0.221 132 S C 0.154 174.969 174.600 0.358 0.000 1.032 132 S CA 1.249 59.581 58.200 0.219 0.000 0.973 132 S CB 0.097 63.487 63.200 0.316 0.000 0.849 132 S HN 0.888 nan 8.310 nan 0.000 0.465 133 Y N -2.106 118.250 120.300 0.093 0.000 2.702 133 Y HA 0.627 4.657 4.550 -0.867 0.000 0.336 133 Y C -1.926 173.989 175.900 0.024 0.000 1.203 133 Y CA -1.970 56.194 58.100 0.106 0.000 1.072 133 Y CB 0.287 38.834 38.460 0.147 0.000 1.327 133 Y HN -0.051 nan 8.280 nan 0.000 0.456 134 Y N 1.513 121.977 120.300 0.273 0.000 2.387 134 Y HA 0.660 4.664 4.550 -0.910 0.000 0.336 134 Y C 0.122 176.166 175.900 0.240 0.000 1.067 134 Y CA -0.784 57.393 58.100 0.129 0.000 1.114 134 Y CB 1.816 40.306 38.460 0.049 0.000 1.208 134 Y HN 0.654 nan 8.280 nan 0.000 0.458 135 R N 2.677 123.379 120.500 0.337 0.000 2.445 135 R HA 0.672 4.470 4.340 -0.903 0.000 0.308 135 R C -1.887 174.451 176.300 0.062 0.000 0.961 135 R CA -0.657 55.578 56.100 0.226 0.000 0.862 135 R CB 0.648 31.105 30.300 0.262 0.000 1.144 135 R HN 0.693 nan 8.270 nan 0.000 0.447 136 I N 3.419 123.869 120.570 -0.200 0.000 2.378 136 I HA 0.272 3.900 4.170 -0.903 0.000 0.291 136 I C 0.077 176.065 176.117 -0.215 0.000 0.992 136 I CA -0.140 60.959 61.300 -0.335 0.000 1.154 136 I CB 2.074 39.604 38.000 -0.782 0.000 1.315 136 I HN 0.679 nan 8.210 nan 0.000 0.448 137 T N 3.304 117.866 114.554 0.013 0.000 2.912 137 T HA 0.831 4.639 4.350 -0.903 0.000 0.288 137 T C -0.972 173.859 174.700 0.219 0.000 1.030 137 T CA -0.660 61.487 62.100 0.078 0.000 1.020 137 T CB 1.614 70.540 68.868 0.096 0.000 1.056 137 T HN 0.452 nan 8.240 nan 0.000 0.480 138 Y N -0.970 119.369 120.300 0.065 0.000 2.482 138 Y HA 0.830 4.835 4.550 -0.907 0.000 0.334 138 Y C -0.487 175.528 175.900 0.191 0.000 1.091 138 Y CA -1.242 56.933 58.100 0.124 0.000 1.027 138 Y CB 1.210 39.727 38.460 0.095 0.000 1.306 138 Y HN 1.130 nan 8.280 nan 0.000 0.446 139 G N 1.432 110.437 108.800 0.342 0.000 2.646 139 G HA2 0.442 3.860 3.960 -0.903 0.000 0.291 139 G HA3 0.442 3.860 3.960 -0.903 0.000 0.291 139 G C -1.833 173.192 174.900 0.210 0.000 1.445 139 G CA -1.261 43.991 45.100 0.253 0.000 0.814 139 G HN 0.698 nan 8.290 nan 0.000 0.495 140 E N 0.740 120.928 120.200 -0.019 0.000 2.415 140 E HA 0.219 4.027 4.350 -0.903 0.000 0.263 140 E C 0.124 176.660 176.600 -0.105 0.000 0.995 140 E CA 0.312 56.552 56.400 -0.266 0.000 0.915 140 E CB 0.557 30.104 29.700 -0.255 0.000 0.951 140 E HN 0.302 nan 8.360 nan 0.000 0.449 141 T N 2.290 116.781 114.554 -0.105 0.000 2.902 141 T HA 0.189 3.997 4.350 -0.903 0.000 0.301 141 T C 1.257 175.934 174.700 -0.039 0.000 1.012 141 T CA 0.711 62.790 62.100 -0.035 0.000 1.151 141 T CB 0.595 69.450 68.868 -0.022 0.000 0.946 141 T HN 0.816 nan 8.240 nan 0.000 0.542 142 G N 2.648 111.438 108.800 -0.017 0.000 2.168 142 G HA2 -0.182 3.236 3.960 -0.903 0.000 0.263 142 G HA3 -0.182 3.236 3.960 -0.903 0.000 0.263 142 G C 0.491 175.380 174.900 -0.019 0.000 0.977 142 G CA -0.087 45.003 45.100 -0.016 0.000 0.659 142 G HN 1.146 nan 8.290 nan 0.000 0.533 143 G N -0.920 107.866 108.800 -0.023 0.000 2.507 143 G HA2 0.483 3.901 3.960 -0.903 0.000 0.271 143 G HA3 0.483 3.901 3.960 -0.903 0.000 0.271 143 G C 0.484 175.379 174.900 -0.009 0.000 1.189 143 G CA 0.104 45.192 45.100 -0.021 0.000 0.859 143 G HN 0.328 nan 8.290 nan 0.000 0.542 144 N N -0.830 117.866 118.700 -0.007 0.000 2.236 144 N HA 0.097 4.295 4.740 -0.903 0.000 0.196 144 N C 0.584 176.093 175.510 -0.002 0.000 1.114 144 N CA -0.195 52.853 53.050 -0.003 0.000 0.859 144 N CB 0.551 39.036 38.487 -0.003 0.000 0.982 144 N HN 0.322 nan 8.380 nan 0.000 0.493 145 S N 1.732 117.431 115.700 -0.002 0.000 2.585 145 S HA 0.236 4.164 4.470 -0.903 0.000 0.273 145 S C -2.139 172.458 174.600 -0.005 0.000 1.339 145 S CA -0.926 57.273 58.200 -0.001 0.000 1.028 145 S CB 0.559 63.761 63.200 0.003 0.000 0.906 145 S HN 0.048 nan 8.310 nan 0.000 0.528 146 P HA 0.090 nan 4.420 nan 0.000 0.266 146 P C -0.312 176.967 177.300 -0.035 0.000 1.195 146 P CA -0.452 62.638 63.100 -0.018 0.000 0.768 146 P CB 0.120 31.809 31.700 -0.019 0.000 0.838 147 V N 0.791 120.678 119.914 -0.045 0.000 3.139 147 V HA 0.094 3.672 4.120 -0.903 0.000 0.307 147 V C 0.181 176.175 176.094 -0.167 0.000 1.095 147 V CA -0.302 61.942 62.300 -0.093 0.000 1.160 147 V CB -0.055 31.730 31.823 -0.063 0.000 1.003 147 V HN 0.432 nan 8.190 nan 0.000 0.489 148 Q N 2.242 121.821 119.800 -0.369 0.000 2.227 148 Q HA 0.631 4.429 4.340 -0.903 0.000 0.245 148 Q C -0.367 175.382 176.000 -0.418 0.000 0.926 148 Q CA -0.457 55.071 55.803 -0.458 0.000 0.895 148 Q CB 1.571 29.859 28.738 -0.750 0.000 1.230 148 Q HN 1.002 nan 8.270 nan 0.000 0.450 149 E N 0.698 120.838 120.200 -0.099 0.000 2.423 149 E HA 0.655 4.463 4.350 -0.903 0.000 0.280 149 E C -1.312 175.440 176.600 0.253 0.000 1.030 149 E CA -0.848 55.570 56.400 0.029 0.000 0.812 149 E CB 1.343 31.023 29.700 -0.034 0.000 1.313 149 E HN 0.458 nan 8.360 nan 0.000 0.456 150 F N -1.592 118.452 119.950 0.156 0.000 2.713 150 F HA 0.709 4.697 4.527 -0.898 0.000 0.311 150 F C -1.115 174.788 175.800 0.173 0.000 1.141 150 F CA -0.703 57.383 58.000 0.143 0.000 0.939 150 F CB 1.480 40.572 39.000 0.153 0.000 1.325 150 F HN 0.551 nan 8.300 nan 0.000 0.453 151 T N 0.131 114.914 114.554 0.382 0.000 2.918 151 T HA 0.822 4.630 4.350 -0.903 0.000 0.286 151 T C -0.733 174.234 174.700 0.444 0.000 1.026 151 T CA -0.328 61.981 62.100 0.348 0.000 1.031 151 T CB 1.580 70.603 68.868 0.259 0.000 1.046 151 T HN 1.740 nan 8.240 nan 0.000 0.479 152 V N -1.412 118.779 119.914 0.462 0.000 2.962 152 V HA 0.863 4.441 4.120 -0.903 0.000 0.313 152 V C -2.978 173.395 176.094 0.465 0.000 1.099 152 V CA -2.922 59.642 62.300 0.441 0.000 0.971 152 V CB 1.640 33.754 31.823 0.484 0.000 1.028 152 V HN 0.838 nan 8.190 nan 0.000 0.430 153 P HA 0.182 nan 4.420 nan 0.000 0.274 153 P C 0.278 177.820 177.300 0.405 0.000 1.256 153 P CA -0.049 63.235 63.100 0.308 0.000 0.795 153 P CB 0.270 32.041 31.700 0.118 0.000 1.038 154 Y N -0.507 119.991 120.300 0.330 0.000 2.384 154 Y HA -0.150 3.849 4.550 -0.918 0.000 0.289 154 Y C 1.792 177.969 175.900 0.461 0.000 1.152 154 Y CA 1.568 59.858 58.100 0.317 0.000 1.258 154 Y CB -1.610 36.954 38.460 0.174 0.000 0.979 154 Y HN 0.251 nan 8.280 nan 0.000 0.549 155 S N -1.052 114.471 115.700 -0.296 0.000 2.562 155 S HA 0.144 4.072 4.470 -0.903 0.000 0.221 155 S C 0.612 175.309 174.600 0.161 0.000 0.975 155 S CA -0.107 58.014 58.200 -0.130 0.000 0.918 155 S CB -0.360 62.544 63.200 -0.494 0.000 0.772 155 S HN 0.269 nan 8.310 nan 0.000 0.531 156 S N 2.193 118.016 115.700 0.205 0.000 2.562 156 S HA 0.486 4.414 4.470 -0.903 0.000 0.275 156 S C 0.727 175.252 174.600 -0.125 0.000 1.281 156 S CA -0.294 57.949 58.200 0.072 0.000 1.045 156 S CB 1.382 64.683 63.200 0.169 0.000 0.962 156 S HN 0.612 nan 8.310 nan 0.000 0.503 157 S N -0.114 115.240 115.700 -0.576 0.000 2.937 157 S HA 0.303 4.231 4.470 -0.903 0.000 0.252 157 S C 0.049 173.646 174.600 -1.672 0.000 1.022 157 S CA -0.377 57.006 58.200 -1.361 0.000 1.079 157 S CB -0.061 62.708 63.200 -0.718 0.000 1.035 157 S HN 0.777 nan 8.310 nan 0.000 0.594 158 T N -1.458 112.371 114.554 -1.207 0.000 2.868 158 T HA 0.879 4.687 4.350 -0.903 0.000 0.306 158 T C -0.918 173.587 174.700 -0.325 0.000 1.224 158 T CA -0.454 61.208 62.100 -0.730 0.000 1.012 158 T CB 1.468 70.119 68.868 -0.362 0.000 1.221 158 T HN 1.028 nan 8.240 nan 0.000 0.499 159 A N 0.833 123.632 122.820 -0.035 0.000 2.604 159 A HA 0.790 4.568 4.320 -0.903 0.000 0.295 159 A C -0.576 177.066 177.584 0.097 0.000 1.067 159 A CA -0.925 51.219 52.037 0.177 0.000 0.683 159 A CB 1.601 20.907 19.000 0.509 0.000 1.281 159 A HN 0.924 nan 8.150 nan 0.000 0.407 160 T N 1.893 116.466 114.554 0.032 0.000 2.779 160 T HA 0.583 4.391 4.350 -0.903 0.000 0.280 160 T C -0.365 174.272 174.700 -0.104 0.000 0.987 160 T CA 0.021 62.086 62.100 -0.058 0.000 0.966 160 T CB 0.449 69.253 68.868 -0.105 0.000 0.933 160 T HN 0.422 nan 8.240 nan 0.000 0.442 161 I N 2.686 123.176 120.570 -0.133 0.000 2.339 161 I HA 0.416 4.044 4.170 -0.903 0.000 0.290 161 I C 0.326 176.268 176.117 -0.290 0.000 0.994 161 I CA -0.355 60.780 61.300 -0.276 0.000 1.191 161 I CB 1.481 39.219 38.000 -0.436 0.000 1.343 161 I HN 0.533 nan 8.210 nan 0.000 0.458 162 S N 2.916 118.461 115.700 -0.258 0.000 2.677 162 S HA 0.728 4.656 4.470 -0.903 0.000 0.304 162 S C 0.602 175.142 174.600 -0.100 0.000 1.108 162 S CA 0.034 58.138 58.200 -0.159 0.000 0.944 162 S CB 1.837 64.964 63.200 -0.121 0.000 1.127 162 S HN 1.024 nan 8.310 nan 0.000 0.511 163 G N 0.632 109.402 108.800 -0.050 0.000 2.147 163 G HA2 -0.191 3.227 3.960 -0.903 0.000 0.244 163 G HA3 -0.191 3.227 3.960 -0.903 0.000 0.244 163 G C -0.195 174.725 174.900 0.033 0.000 1.005 163 G CA 0.045 45.153 45.100 0.014 0.000 0.713 163 G HN 0.455 nan 8.290 nan 0.000 0.515 164 L N -0.555 120.645 121.223 -0.039 0.000 2.439 164 L HA 0.457 4.255 4.340 -0.903 0.000 0.261 164 L C 0.987 177.921 176.870 0.106 0.000 1.153 164 L CA -0.687 54.128 54.840 -0.041 0.000 0.808 164 L CB 0.667 42.556 42.059 -0.284 0.000 1.126 164 L HN 0.019 nan 8.230 nan 0.000 0.460 165 K N 2.554 123.115 120.400 0.268 0.000 2.276 165 K HA 0.271 4.049 4.320 -0.903 0.000 0.283 165 K C -2.314 174.414 176.600 0.212 0.000 1.044 165 K CA -1.633 54.787 56.287 0.222 0.000 0.944 165 K CB 0.573 33.208 32.500 0.224 0.000 1.012 165 K HN 0.284 nan 8.250 nan 0.000 0.472 166 P HA -0.022 nan 4.420 nan 0.000 0.271 166 P C 0.371 177.730 177.300 0.099 0.000 1.216 166 P CA 0.271 63.436 63.100 0.109 0.000 0.776 166 P CB 0.685 32.427 31.700 0.070 0.000 0.881 167 G N 0.943 109.799 108.800 0.093 0.000 2.221 167 G HA2 -0.149 3.269 3.960 -0.903 0.000 0.265 167 G HA3 -0.149 3.269 3.960 -0.903 0.000 0.265 167 G C -0.242 174.686 174.900 0.047 0.000 1.041 167 G CA -0.096 45.038 45.100 0.056 0.000 0.807 167 G HN 0.539 nan 8.290 nan 0.000 0.502 168 V N 0.249 120.214 119.914 0.085 0.000 2.735 168 V HA 0.430 4.008 4.120 -0.903 0.000 0.310 168 V C -0.313 175.773 176.094 -0.013 0.000 1.061 168 V CA -1.227 61.070 62.300 -0.004 0.000 0.913 168 V CB 2.009 33.800 31.823 -0.055 0.000 1.005 168 V HN 0.263 nan 8.190 nan 0.000 0.428 169 D N 3.002 123.339 120.400 -0.106 0.000 2.312 169 D HA 0.338 4.436 4.640 -0.903 0.000 0.252 169 D C -1.018 175.181 176.300 -0.169 0.000 1.150 169 D CA 0.444 54.412 54.000 -0.054 0.000 0.870 169 D CB 1.119 41.887 40.800 -0.054 0.000 1.153 169 D HN 0.404 nan 8.370 nan 0.000 0.457 170 Y N 0.286 120.646 120.300 0.101 0.000 2.468 170 Y HA 0.251 4.259 4.550 -0.904 0.000 0.342 170 Y C 0.703 176.674 175.900 0.118 0.000 1.021 170 Y CA -0.659 57.517 58.100 0.127 0.000 1.079 170 Y CB 2.075 40.635 38.460 0.167 0.000 1.226 170 Y HN 0.047 nan 8.280 nan 0.000 0.460 171 T N 4.721 119.432 114.554 0.263 0.000 2.758 171 T HA 0.573 4.381 4.350 -0.903 0.000 0.285 171 T C -0.496 174.325 174.700 0.202 0.000 0.981 171 T CA -0.438 61.768 62.100 0.177 0.000 0.965 171 T CB 0.136 69.066 68.868 0.103 0.000 0.927 171 T HN 0.330 nan 8.240 nan 0.000 0.448 172 I N 3.004 123.663 120.570 0.149 0.000 2.404 172 I HA 0.423 4.051 4.170 -0.903 0.000 0.293 172 I C 0.082 176.214 176.117 0.024 0.000 0.992 172 I CA -0.562 60.809 61.300 0.117 0.000 1.149 172 I CB 1.947 39.999 38.000 0.086 0.000 1.315 172 I HN 0.506 nan 8.210 nan 0.000 0.446 173 T N 5.209 119.760 114.554 -0.005 0.000 2.861 173 T HA 0.534 4.342 4.350 -0.903 0.000 0.287 173 T C -0.547 174.037 174.700 -0.193 0.000 1.003 173 T CA -0.534 61.483 62.100 -0.140 0.000 0.977 173 T CB 2.207 70.979 68.868 -0.159 0.000 0.996 173 T HN 0.148 nan 8.240 nan 0.000 0.448 174 V N 3.548 123.252 119.914 -0.350 0.000 2.448 174 V HA 0.491 4.069 4.120 -0.903 0.000 0.295 174 V C -1.319 174.508 176.094 -0.445 0.000 1.025 174 V CA -0.885 61.183 62.300 -0.387 0.000 0.859 174 V CB 0.943 32.383 31.823 -0.639 0.000 0.988 174 V HN 0.810 nan 8.190 nan 0.000 0.431 175 Y N 2.351 122.479 120.300 -0.285 0.000 2.377 175 Y HA 0.736 4.738 4.550 -0.914 0.000 0.339 175 Y C 0.396 176.139 175.900 -0.263 0.000 1.011 175 Y CA -0.763 57.102 58.100 -0.390 0.000 1.093 175 Y CB 2.015 40.140 38.460 -0.559 0.000 1.201 175 Y HN 0.676 nan 8.280 nan 0.000 0.455 176 A N 3.784 126.509 122.820 -0.158 0.000 2.267 176 A HA 0.631 4.409 4.320 -0.903 0.000 0.315 176 A C -1.708 175.727 177.584 -0.247 0.000 1.297 176 A CA -0.570 51.371 52.037 -0.160 0.000 0.865 176 A CB -0.189 18.803 19.000 -0.014 0.000 1.165 176 A HN 0.706 nan 8.150 nan 0.000 0.513 177 Y N 1.624 121.702 120.300 -0.370 0.000 2.323 177 Y HA 0.283 4.300 4.550 -0.888 0.000 0.331 177 Y C 1.735 177.493 175.900 -0.237 0.000 1.092 177 Y CA 0.503 58.368 58.100 -0.392 0.000 1.150 177 Y CB 1.901 39.922 38.460 -0.732 0.000 1.200 177 Y HN 0.791 nan 8.280 nan 0.000 0.472 178 S N -0.317 115.365 115.700 -0.031 0.000 2.470 178 S HA -0.002 3.926 4.470 -0.903 0.000 0.225 178 S C -0.046 174.581 174.600 0.044 0.000 1.006 178 S CA 0.455 58.683 58.200 0.047 0.000 0.934 178 S CB -0.551 62.643 63.200 -0.009 0.000 0.778 178 S HN 0.763 nan 8.310 nan 0.000 0.517 179 D N -0.708 119.682 120.400 -0.017 0.000 2.350 179 D HA 0.376 4.474 4.640 -0.903 0.000 0.238 179 D C 0.727 177.043 176.300 0.026 0.000 0.989 179 D CA -1.132 52.810 54.000 -0.096 0.000 0.921 179 D CB 0.517 40.998 40.800 -0.532 0.000 1.297 179 D HN 0.264 nan 8.370 nan 0.000 0.490 180 Y N -0.192 120.191 120.300 0.139 0.000 2.509 180 Y HA -0.073 3.933 4.550 -0.907 0.000 0.293 180 Y C 0.921 176.903 175.900 0.137 0.000 1.133 180 Y CA 0.279 58.492 58.100 0.189 0.000 1.283 180 Y CB -0.498 38.021 38.460 0.098 0.000 1.001 180 Y HN 0.513 nan 8.280 nan 0.000 0.555 181 Y N -0.769 119.457 120.300 -0.123 0.000 2.457 181 Y HA 0.605 4.622 4.550 -0.888 0.000 0.263 181 Y C 1.558 177.450 175.900 -0.013 0.000 1.164 181 Y CA -1.112 56.940 58.100 -0.080 0.000 1.274 181 Y CB -0.224 38.081 38.460 -0.258 0.000 1.097 181 Y HN 0.154 nan 8.280 nan 0.000 0.523 182 G N 0.767 109.467 108.800 -0.167 0.000 2.160 182 G HA2 -0.389 3.029 3.960 -0.903 0.000 0.251 182 G HA3 -0.389 3.029 3.960 -0.903 0.000 0.251 182 G C 1.130 176.022 174.900 -0.012 0.000 1.008 182 G CA 0.781 45.768 45.100 -0.189 0.000 0.724 182 G HN 0.778 nan 8.290 nan 0.000 0.514 183 S N -1.173 114.432 115.700 -0.158 0.000 2.425 183 S HA 0.187 4.115 4.470 -0.903 0.000 0.225 183 S C 0.769 175.359 174.600 -0.016 0.000 1.024 183 S CA 1.248 59.422 58.200 -0.044 0.000 0.951 183 S CB 0.135 63.316 63.200 -0.032 0.000 0.796 183 S HN 1.271 nan 8.310 nan 0.000 0.498 184 H N 1.542 120.520 119.070 -0.154 0.000 2.589 184 H HA 0.589 4.589 4.556 -0.926 0.000 0.335 184 H C -0.633 174.520 175.328 -0.291 0.000 1.019 184 H CA -0.790 55.099 56.048 -0.265 0.000 1.213 184 H CB 0.836 30.403 29.762 -0.325 0.000 1.472 184 H HN 0.598 nan 8.280 nan 0.000 0.508 185 H N 2.280 120.749 119.070 -1.001 0.000 2.621 185 H HA 0.361 4.363 4.556 -0.923 0.000 0.360 185 H C -0.995 173.625 175.328 -1.181 0.000 1.163 185 H CA -0.984 54.377 56.048 -1.146 0.000 1.194 185 H CB 0.406 29.470 29.762 -1.165 0.000 1.649 185 H HN 0.445 nan 8.280 nan 0.000 0.532 186 Y N 0.362 120.401 120.300 -0.435 0.000 2.258 186 Y HA 0.182 4.737 4.550 0.007 0.000 0.345 186 Y C 1.031 176.885 175.900 -0.077 0.000 1.303 186 Y CA -0.313 57.661 58.100 -0.210 0.000 1.537 186 Y CB 0.581 38.976 38.460 -0.108 0.000 1.383 186 Y HN 0.649 nan 8.280 nan 0.000 0.606 187 S N 4.131 119.893 115.700 0.102 0.000 2.575 187 S HA 0.038 3.966 4.470 -0.903 0.000 0.295 187 S C -2.205 172.352 174.600 -0.072 0.000 1.267 187 S CA -1.034 57.179 58.200 0.022 0.000 1.074 187 S CB -0.230 62.972 63.200 0.004 0.000 0.829 187 S HN 0.307 nan 8.310 nan 0.000 0.497 188 P HA 0.449 nan 4.420 nan 0.000 0.279 188 P C -0.478 176.637 177.300 -0.308 0.000 1.276 188 P CA -0.675 62.171 63.100 -0.424 0.000 0.801 188 P CB 0.734 31.877 31.700 -0.929 0.000 1.127 189 I N -0.511 119.860 120.570 -0.332 0.000 2.545 189 I HA 0.395 4.023 4.170 -0.903 0.000 0.292 189 I C -0.977 175.010 176.117 -0.217 0.000 1.040 189 I CA -0.390 60.779 61.300 -0.217 0.000 1.068 189 I CB 1.643 39.544 38.000 -0.166 0.000 1.251 189 I HN 0.225 nan 8.210 nan 0.000 0.424 190 S N 7.257 122.875 115.700 -0.138 0.000 2.570 190 S HA 0.735 4.663 4.470 -0.903 0.000 0.286 190 S C -0.770 173.811 174.600 -0.032 0.000 1.099 190 S CA -0.629 57.516 58.200 -0.092 0.000 0.913 190 S CB 2.032 65.184 63.200 -0.080 0.000 1.085 190 S HN 0.599 nan 8.310 nan 0.000 0.480 191 I N -0.669 119.905 120.570 0.008 0.000 2.969 191 I HA 0.658 4.286 4.170 -0.903 0.000 0.307 191 I C -1.341 174.829 176.117 0.089 0.000 1.149 191 I CA -1.065 60.265 61.300 0.050 0.000 1.008 191 I CB 2.191 40.232 38.000 0.068 0.000 1.232 191 I HN 0.480 nan 8.210 nan 0.000 0.435 192 N N 2.020 120.783 118.700 0.105 0.000 2.399 192 N HA 0.579 4.777 4.740 -0.903 0.000 0.295 192 N C -1.846 173.786 175.510 0.205 0.000 1.048 192 N CA -0.541 52.588 53.050 0.133 0.000 0.886 192 N CB 1.791 40.322 38.487 0.073 0.000 1.185 192 N HN 0.591 nan 8.380 nan 0.000 0.487 193 Y N 0.747 121.103 120.300 0.094 0.000 2.479 193 Y HA 0.362 4.370 4.550 -0.902 0.000 0.338 193 Y C -1.131 174.845 175.900 0.126 0.000 1.055 193 Y CA -0.979 57.174 58.100 0.089 0.000 1.023 193 Y CB 1.398 39.904 38.460 0.076 0.000 1.287 193 Y HN 0.383 nan 8.280 nan 0.000 0.447 194 R N 3.807 124.125 120.500 -0.303 0.000 2.338 194 R HA 0.451 4.249 4.340 -0.903 0.000 0.317 194 R C -0.285 175.971 176.300 -0.073 0.000 0.968 194 R CA -0.318 55.723 56.100 -0.098 0.000 0.849 194 R CB 0.971 31.190 30.300 -0.135 0.000 1.128 194 R HN 0.871 nan 8.270 nan 0.000 0.448 195 T N 0.000 114.665 114.554 0.186 0.000 3.816 195 T HA 0.000 3.808 4.350 -0.903 0.000 0.228 195 T CA 0.000 62.233 62.100 0.221 0.000 1.349 195 T CB 0.000 69.008 68.868 0.233 0.000 0.612 195 T HN 0.000 nan 8.240 nan 0.000 0.658