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 3gp9_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.930 174.900 0.049 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 1.493 122.745 121.223 0.048 0.000 2.490 1 L HA 0.310 4.649 4.340 -0.003 0.000 0.274 1 L C 0.381 177.291 176.870 0.067 0.000 1.201 1 L CA 0.586 55.465 54.840 0.064 0.000 0.869 1 L CB 0.543 42.633 42.059 0.052 0.000 1.123 1 L HN 0.493 nan 8.230 nan 0.000 0.484 2 Q N 3.503 123.357 119.800 0.089 0.000 2.495 2 Q HA 0.572 4.910 4.340 -0.003 0.000 0.287 2 Q C -1.219 174.827 176.000 0.078 0.000 1.078 2 Q CA -1.049 54.797 55.803 0.071 0.000 0.793 2 Q CB 3.112 31.888 28.738 0.063 0.000 1.459 2 Q HN 0.529 nan 8.270 nan 0.000 0.422 3 R N 0.294 120.828 120.500 0.056 0.000 2.740 3 R HA 0.687 5.025 4.340 -0.003 0.000 0.282 3 R C -0.755 175.572 176.300 0.044 0.000 0.969 3 R CA -0.649 55.482 56.100 0.052 0.000 0.918 3 R CB 2.266 32.586 30.300 0.032 0.000 1.175 3 R HN 0.545 nan 8.270 nan 0.000 0.464 4 T N 1.111 115.694 114.554 0.048 0.000 2.883 4 T HA 0.491 4.840 4.350 -0.003 0.000 0.296 4 T C -1.643 173.113 174.700 0.094 0.000 1.117 4 T CA -0.684 61.448 62.100 0.053 0.000 1.006 4 T CB 1.633 70.498 68.868 -0.006 0.000 1.191 4 T HN 0.393 nan 8.240 nan 0.000 0.508 5 L N 3.684 124.987 121.223 0.134 0.000 2.296 5 L HA 0.837 5.175 4.340 -0.003 0.000 0.286 5 L C -1.204 175.783 176.870 0.195 0.000 1.023 5 L CA -0.377 54.575 54.840 0.187 0.000 0.812 5 L CB 1.333 43.565 42.059 0.288 0.000 1.223 5 L HN 0.455 nan 8.230 nan 0.000 0.421 6 V N 6.179 126.193 119.914 0.167 0.000 2.555 6 V HA 0.469 4.588 4.120 -0.003 0.000 0.302 6 V C -0.199 175.932 176.094 0.061 0.000 1.038 6 V CA -0.582 61.815 62.300 0.161 0.000 0.887 6 V CB 1.838 33.815 31.823 0.258 0.000 0.991 6 V HN 0.599 nan 8.190 nan 0.000 0.434 7 L N 5.343 126.595 121.223 0.049 0.000 2.307 7 L HA 0.596 4.935 4.340 -0.003 0.000 0.284 7 L C -0.489 176.392 176.870 0.019 0.000 1.023 7 L CA -0.504 54.269 54.840 -0.111 0.000 0.810 7 L CB 1.839 43.715 42.059 -0.304 0.000 1.231 7 L HN 0.433 nan 8.230 nan 0.000 0.423 8 I N 3.319 123.914 120.570 0.041 0.000 2.315 8 I HA 0.260 4.429 4.170 -0.003 0.000 0.291 8 I C 0.175 176.381 176.117 0.147 0.000 1.006 8 I CA -0.552 60.804 61.300 0.093 0.000 1.265 8 I CB 1.221 39.270 38.000 0.081 0.000 1.387 8 I HN 0.598 nan 8.210 nan 0.000 0.475 9 K N 7.066 127.544 120.400 0.131 0.000 2.109 9 K HA 0.309 4.628 4.320 -0.003 0.000 0.243 9 K C -1.721 174.984 176.600 0.175 0.000 1.006 9 K CA -1.453 54.891 56.287 0.094 0.000 0.917 9 K CB 0.682 33.270 32.500 0.146 0.000 1.081 9 K HN 0.202 nan 8.250 nan 0.000 0.468 10 P HA -0.204 nan 4.420 nan 0.000 0.219 10 P C 0.434 177.871 177.300 0.228 0.000 1.146 10 P CA 1.307 64.430 63.100 0.040 0.000 0.808 10 P CB 0.080 31.600 31.700 -0.299 0.000 0.779 11 D N -0.204 120.378 120.400 0.303 0.000 2.178 11 D HA -0.126 4.513 4.640 -0.003 0.000 0.202 11 D C 1.770 178.182 176.300 0.186 0.000 0.974 11 D CA 1.385 55.563 54.000 0.298 0.000 0.841 11 D CB -1.098 39.902 40.800 0.334 0.000 0.953 11 D HN 0.108 nan 8.370 nan 0.000 0.478 12 A N 0.171 123.081 122.820 0.150 0.000 1.933 12 A HA -0.073 4.245 4.320 -0.003 0.000 0.218 12 A C 2.075 179.622 177.584 -0.062 0.000 1.175 12 A CA 0.988 53.026 52.037 0.001 0.000 0.628 12 A CB -1.058 17.881 19.000 -0.101 0.000 0.814 12 A HN 0.203 nan 8.150 nan 0.000 0.444 13 F N -0.219 119.771 119.950 0.067 0.000 2.113 13 F HA -0.094 4.436 4.527 0.005 0.000 0.297 13 F C 2.505 178.342 175.800 0.062 0.000 1.103 13 F CA 1.556 59.599 58.000 0.071 0.000 1.248 13 F CB -0.208 38.841 39.000 0.081 0.000 0.999 13 F HN 0.207 nan 8.300 nan 0.000 0.475 14 E N 0.746 121.093 120.200 0.246 0.000 2.118 14 E HA -0.176 4.173 4.350 -0.003 0.000 0.195 14 E C 1.776 178.439 176.600 0.104 0.000 0.992 14 E CA 1.135 57.630 56.400 0.158 0.000 0.804 14 E CB -0.052 29.736 29.700 0.147 0.000 0.741 14 E HN 0.385 nan 8.360 nan 0.000 0.458 15 R N -0.428 120.122 120.500 0.084 0.000 2.359 15 R HA 0.144 4.482 4.340 -0.003 0.000 0.231 15 R C 0.255 176.569 176.300 0.023 0.000 0.913 15 R CA 0.317 56.445 56.100 0.048 0.000 1.075 15 R CB 0.411 30.735 30.300 0.041 0.000 1.087 15 R HN -0.089 nan 8.270 nan 0.000 0.515 16 S N 0.733 116.444 115.700 0.018 0.000 3.706 16 S HA -0.132 4.336 4.470 -0.003 0.000 0.363 16 S C 0.362 174.938 174.600 -0.041 0.000 0.999 16 S CA 0.442 58.635 58.200 -0.011 0.000 1.143 16 S CB -1.232 61.973 63.200 0.009 0.000 0.902 16 S HN 0.409 nan 8.310 nan 0.000 0.476 17 L N -0.552 120.629 121.223 -0.071 0.000 2.959 17 L HA 0.182 4.520 4.340 -0.003 0.000 0.259 17 L C 1.801 178.602 176.870 -0.115 0.000 1.185 17 L CA -0.087 54.712 54.840 -0.068 0.000 0.998 17 L CB 0.315 42.350 42.059 -0.039 0.000 1.337 17 L HN 0.323 nan 8.230 nan 0.000 0.555 18 V N 0.652 120.444 119.914 -0.204 0.000 2.255 18 V HA -0.320 3.799 4.120 -0.003 0.000 0.247 18 V C 2.711 178.732 176.094 -0.122 0.000 1.051 18 V CA 2.287 64.427 62.300 -0.267 0.000 1.018 18 V CB -0.635 30.909 31.823 -0.465 0.000 0.641 18 V HN 0.563 nan 8.190 nan 0.000 0.445 19 A N -0.135 122.635 122.820 -0.084 0.000 1.930 19 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 19 A C 2.177 179.748 177.584 -0.022 0.000 1.175 19 A CA 1.890 53.906 52.037 -0.035 0.000 0.627 19 A CB -0.503 18.482 19.000 -0.025 0.000 0.815 19 A HN 0.596 nan 8.150 nan 0.000 0.443 20 E N 0.522 120.703 120.200 -0.030 0.000 2.058 20 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 20 E C 1.626 178.217 176.600 -0.015 0.000 0.997 20 E CA 1.786 58.174 56.400 -0.019 0.000 0.801 20 E CB -0.423 29.264 29.700 -0.021 0.000 0.746 20 E HN 0.640 nan 8.360 nan 0.000 0.450 21 I N -0.189 120.368 120.570 -0.022 0.000 2.163 21 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 21 I C 2.587 178.707 176.117 0.006 0.000 1.081 21 I CA 1.288 62.581 61.300 -0.012 0.000 1.353 21 I CB -0.283 37.709 38.000 -0.014 0.000 1.054 21 I HN 0.181 nan 8.210 nan 0.000 0.407 22 M N 0.301 119.918 119.600 0.028 0.000 2.159 22 M HA -0.136 4.343 4.480 -0.003 0.000 0.263 22 M C 2.366 178.700 176.300 0.056 0.000 1.063 22 M CA 1.949 57.299 55.300 0.085 0.000 1.110 22 M CB -0.855 31.809 32.600 0.107 0.000 1.374 22 M HN 0.408 nan 8.290 nan 0.000 0.411 23 G N 0.201 109.018 108.800 0.028 0.000 2.418 23 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.217 23 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.217 23 G C 1.629 176.533 174.900 0.007 0.000 1.158 23 G CA 0.658 45.770 45.100 0.019 0.000 0.771 23 G HN 0.386 nan 8.290 nan 0.000 0.545 24 R N -0.245 120.252 120.500 -0.004 0.000 2.096 24 R HA 0.047 4.385 4.340 -0.003 0.000 0.235 24 R C 2.548 178.837 176.300 -0.017 0.000 1.127 24 R CA 1.134 57.228 56.100 -0.011 0.000 0.968 24 R CB -0.313 29.977 30.300 -0.017 0.000 0.861 24 R HN 0.407 nan 8.270 nan 0.000 0.440 25 I N 0.085 120.621 120.570 -0.056 0.000 2.353 25 I HA -0.196 3.972 4.170 -0.003 0.000 0.248 25 I C 2.481 178.586 176.117 -0.020 0.000 1.119 25 I CA 1.037 62.264 61.300 -0.122 0.000 1.417 25 I CB -0.243 37.484 38.000 -0.455 0.000 1.078 25 I HN 0.238 nan 8.210 nan 0.000 0.421 26 E N 1.689 121.894 120.200 0.009 0.000 2.110 26 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 26 E C 2.024 178.637 176.600 0.021 0.000 0.988 26 E CA 1.236 57.668 56.400 0.054 0.000 0.804 26 E CB 0.136 29.879 29.700 0.071 0.000 0.745 26 E HN 0.376 nan 8.360 nan 0.000 0.458 27 K N 0.220 120.626 120.400 0.009 0.000 2.283 27 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 27 K C 1.829 178.415 176.600 -0.025 0.000 1.048 27 K CA 0.730 57.013 56.287 -0.007 0.000 0.948 27 K CB 0.055 32.552 32.500 -0.004 0.000 0.742 27 K HN -0.065 nan 8.250 nan 0.000 0.458 28 K N 0.867 121.262 120.400 -0.009 0.000 2.476 28 K HA 0.002 4.321 4.320 -0.003 0.000 0.196 28 K C -0.131 176.315 176.600 -0.258 0.000 1.025 28 K CA 0.152 56.409 56.287 -0.050 0.000 1.138 28 K CB -0.042 32.513 32.500 0.093 0.000 0.860 28 K HN 0.148 nan 8.250 nan 0.000 0.515 29 N N -0.573 118.007 118.700 -0.200 0.000 2.937 29 N HA -0.166 4.573 4.740 -0.003 0.000 0.248 29 N C -1.150 174.132 175.510 -0.380 0.000 1.069 29 N CA -0.080 52.809 53.050 -0.269 0.000 0.822 29 N CB -0.938 37.373 38.487 -0.293 0.000 1.122 29 N HN 0.025 nan 8.380 nan 0.000 0.554 30 F N 1.306 121.235 119.950 -0.036 0.000 2.379 30 F HA 0.454 4.977 4.527 -0.008 0.000 0.332 30 F C 0.878 176.744 175.800 0.109 0.000 1.096 30 F CA -0.146 57.853 58.000 -0.002 0.000 1.105 30 F CB 0.904 39.830 39.000 -0.124 0.000 1.189 30 F HN -0.253 nan 8.300 nan 0.000 0.515 31 K N 3.314 123.931 120.400 0.362 0.000 2.207 31 K HA 0.484 4.802 4.320 -0.003 0.000 0.255 31 K C -0.617 176.151 176.600 0.281 0.000 0.941 31 K CA -0.593 55.851 56.287 0.263 0.000 0.825 31 K CB 2.201 34.781 32.500 0.134 0.000 1.119 31 K HN 0.547 nan 8.250 nan 0.000 0.430 32 I N 2.296 122.951 120.570 0.141 0.000 2.452 32 I HA -0.040 4.128 4.170 -0.003 0.000 0.287 32 I C 1.279 177.354 176.117 -0.069 0.000 1.079 32 I CA -0.101 61.151 61.300 -0.079 0.000 1.387 32 I CB 0.678 38.616 38.000 -0.104 0.000 1.404 32 I HN 0.270 nan 8.210 nan 0.000 0.522 33 V N 4.157 123.993 119.914 -0.131 0.000 3.048 33 V HA 0.120 4.238 4.120 -0.003 0.000 0.241 33 V C 0.581 176.570 176.094 -0.177 0.000 1.129 33 V CA 0.892 63.122 62.300 -0.116 0.000 1.128 33 V CB 0.594 32.357 31.823 -0.102 0.000 0.849 33 V HN 0.759 nan 8.190 nan 0.000 0.475 34 S N -0.090 115.432 115.700 -0.296 0.000 2.564 34 S HA 0.791 5.259 4.470 -0.003 0.000 0.274 34 S C -0.845 173.629 174.600 -0.211 0.000 1.124 34 S CA -0.379 57.615 58.200 -0.343 0.000 0.869 34 S CB 2.693 65.376 63.200 -0.862 0.000 1.105 34 S HN 0.266 nan 8.310 nan 0.000 0.472 35 M N 2.089 121.752 119.600 0.106 0.000 2.365 35 M HA 0.470 4.948 4.480 -0.003 0.000 0.288 35 M C -2.433 174.034 176.300 0.280 0.000 1.152 35 M CA -0.284 55.155 55.300 0.232 0.000 0.948 35 M CB 1.628 34.264 32.600 0.060 0.000 1.729 35 M HN 0.608 nan 8.290 nan 0.000 0.487 36 K N 3.225 123.768 120.400 0.238 0.000 2.422 36 K HA 0.544 4.862 4.320 -0.003 0.000 0.251 36 K C -1.833 174.708 176.600 -0.099 0.000 0.933 36 K CA -0.598 55.646 56.287 -0.071 0.000 0.798 36 K CB 2.833 35.119 32.500 -0.357 0.000 1.238 36 K HN 0.568 nan 8.250 nan 0.000 0.428 37 F N 2.309 122.060 119.950 -0.331 0.000 2.427 37 F HA 0.472 4.997 4.527 -0.004 0.000 0.346 37 F C -1.459 174.100 175.800 -0.401 0.000 1.120 37 F CA -0.584 57.290 58.000 -0.211 0.000 1.033 37 F CB 0.732 39.679 39.000 -0.088 0.000 1.126 37 F HN 0.465 nan 8.300 nan 0.000 0.462 38 W N 5.462 126.234 121.300 -0.881 0.000 2.362 38 W HA 0.335 4.992 4.660 -0.005 0.000 0.316 38 W C 1.087 176.974 176.519 -1.053 0.000 1.024 38 W CA -0.605 56.325 57.345 -0.692 0.000 1.270 38 W CB 1.495 30.741 29.460 -0.357 0.000 1.273 38 W HN 0.647 nan 8.180 nan 0.000 0.424 39 S N 1.417 116.776 115.700 -0.570 0.000 2.400 39 S HA -0.138 4.330 4.470 -0.003 0.000 0.232 39 S C 0.605 175.057 174.600 -0.247 0.000 1.025 39 S CA 1.009 58.996 58.200 -0.355 0.000 0.993 39 S CB 0.090 63.278 63.200 -0.020 0.000 0.808 39 S HN 0.479 nan 8.310 nan 0.000 0.478 40 K N 0.478 120.799 120.400 -0.131 0.000 2.619 40 K HA 0.565 4.883 4.320 -0.003 0.000 0.251 40 K C -1.243 175.337 176.600 -0.033 0.000 0.987 40 K CA -0.410 55.815 56.287 -0.105 0.000 0.844 40 K CB 1.709 34.165 32.500 -0.074 0.000 1.237 40 K HN 0.251 nan 8.250 nan 0.000 0.447 41 A N 4.897 127.652 122.820 -0.107 0.000 2.477 41 A HA 0.342 4.660 4.320 -0.003 0.000 0.246 41 A C -2.292 175.185 177.584 -0.178 0.000 1.078 41 A CA -0.932 50.981 52.037 -0.207 0.000 0.770 41 A CB -0.367 18.456 19.000 -0.294 0.000 1.011 41 A HN 0.464 nan 8.150 nan 0.000 0.494 42 P HA 0.056 nan 4.420 nan 0.000 0.264 42 P C 0.801 177.984 177.300 -0.196 0.000 1.193 42 P CA -0.056 62.945 63.100 -0.165 0.000 0.763 42 P CB 0.448 32.041 31.700 -0.179 0.000 0.810 43 R N 4.081 124.502 120.500 -0.131 0.000 2.120 43 R HA -0.180 4.158 4.340 -0.003 0.000 0.234 43 R C 1.837 178.065 176.300 -0.120 0.000 1.123 43 R CA 1.629 57.660 56.100 -0.116 0.000 0.975 43 R CB -0.290 29.961 30.300 -0.082 0.000 0.866 43 R HN 0.576 nan 8.270 nan 0.000 0.446 44 N N 0.578 119.199 118.700 -0.131 0.000 2.120 44 N HA -0.195 4.544 4.740 -0.003 0.000 0.188 44 N C 1.645 177.034 175.510 -0.202 0.000 1.024 44 N CA 1.093 54.068 53.050 -0.125 0.000 0.852 44 N CB -0.381 38.039 38.487 -0.113 0.000 1.003 44 N HN 0.126 nan 8.380 nan 0.000 0.424 45 L N 1.252 122.263 121.223 -0.354 0.000 2.017 45 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 45 L C 2.539 179.119 176.870 -0.484 0.000 1.073 45 L CA 0.935 55.393 54.840 -0.637 0.000 0.745 45 L CB -0.883 40.512 42.059 -1.107 0.000 0.894 45 L HN 0.147 nan 8.230 nan 0.000 0.432 46 I N -0.419 119.999 120.570 -0.253 0.000 2.226 46 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 46 I C 2.429 178.627 176.117 0.135 0.000 1.100 46 I CA 1.273 62.584 61.300 0.017 0.000 1.374 46 I CB -0.991 37.016 38.000 0.011 0.000 1.057 46 I HN 0.417 nan 8.210 nan 0.000 0.413 47 E N 0.160 120.396 120.200 0.060 0.000 2.106 47 E HA -0.212 4.137 4.350 -0.003 0.000 0.192 47 E C 2.183 178.915 176.600 0.220 0.000 0.984 47 E CA 0.784 57.310 56.400 0.210 0.000 0.806 47 E CB -0.049 29.767 29.700 0.194 0.000 0.750 47 E HN 0.572 nan 8.360 nan 0.000 0.458 48 Q N -0.277 119.549 119.800 0.043 0.000 2.084 48 Q HA -0.217 4.122 4.340 -0.003 0.000 0.202 48 Q C 2.082 178.088 176.000 0.009 0.000 0.978 48 Q CA 1.528 57.324 55.803 -0.012 0.000 0.844 48 Q CB -0.250 28.407 28.738 -0.136 0.000 0.898 48 Q HN 0.396 nan 8.270 nan 0.000 0.426 49 H N -0.551 118.448 119.070 -0.118 0.000 2.352 49 H HA -0.163 4.392 4.556 -0.003 0.000 0.299 49 H C 0.518 175.729 175.328 -0.194 0.000 1.097 49 H CA 1.619 57.562 56.048 -0.174 0.000 1.311 49 H CB 0.075 29.731 29.762 -0.177 0.000 1.377 49 H HN 0.245 nan 8.280 nan 0.000 0.504 50 Y N 0.731 121.189 120.300 0.262 0.000 2.625 50 Y HA 0.097 4.644 4.550 -0.004 0.000 0.285 50 Y C 1.763 177.944 175.900 0.469 0.000 1.168 50 Y CA -0.276 58.053 58.100 0.382 0.000 1.250 50 Y CB 0.234 38.894 38.460 0.333 0.000 1.130 50 Y HN 0.323 nan 8.280 nan 0.000 0.526 51 K N 0.053 120.649 120.400 0.327 0.000 2.211 51 K HA -0.229 4.089 4.320 -0.003 0.000 0.204 51 K C 0.987 177.615 176.600 0.047 0.000 1.047 51 K CA 2.002 58.377 56.287 0.147 0.000 0.935 51 K CB -0.221 32.307 32.500 0.047 0.000 0.728 51 K HN 0.387 nan 8.250 nan 0.000 0.452 52 E N 0.434 120.679 120.200 0.076 0.000 2.333 52 E HA -0.133 4.215 4.350 -0.003 0.000 0.198 52 E C 1.233 177.732 176.600 -0.168 0.000 1.007 52 E CA 0.823 57.173 56.400 -0.083 0.000 0.845 52 E CB -0.049 29.555 29.700 -0.159 0.000 0.766 52 E HN 0.574 nan 8.360 nan 0.000 0.507 53 H N -0.903 118.222 119.070 0.092 0.000 2.586 53 H HA 0.123 4.677 4.556 -0.003 0.000 0.273 53 H C 2.018 177.203 175.328 -0.238 0.000 0.997 53 H CA 0.672 56.759 56.048 0.065 0.000 1.177 53 H CB 0.535 30.511 29.762 0.357 0.000 1.471 53 H HN 0.135 nan 8.280 nan 0.000 0.538 54 S N 0.874 116.294 115.700 -0.466 0.000 2.440 54 S HA -0.138 4.330 4.470 -0.003 0.000 0.238 54 S C 1.433 175.627 174.600 -0.677 0.000 1.010 54 S CA 1.027 58.484 58.200 -1.240 0.000 0.972 54 S CB 0.062 62.730 63.200 -0.888 0.000 0.774 54 S HN 0.286 nan 8.310 nan 0.000 0.501 55 E N 0.716 120.703 120.200 -0.354 0.000 2.472 55 E HA 0.197 4.545 4.350 -0.003 0.000 0.196 55 E C 0.266 176.756 176.600 -0.184 0.000 1.033 55 E CA 0.163 56.430 56.400 -0.221 0.000 0.886 55 E CB -0.098 29.509 29.700 -0.154 0.000 0.944 55 E HN 0.622 nan 8.360 nan 0.000 0.492 56 Q N 0.529 120.179 119.800 -0.250 0.000 2.354 56 Q HA 0.126 4.465 4.340 -0.003 0.000 0.244 56 Q C 1.396 177.223 176.000 -0.288 0.000 0.969 56 Q CA 0.042 55.639 55.803 -0.343 0.000 0.885 56 Q CB 1.129 29.398 28.738 -0.781 0.000 1.241 56 Q HN 0.085 nan 8.270 nan 0.000 0.461 57 S N 0.480 116.075 115.700 -0.175 0.000 2.447 57 S HA -0.182 4.287 4.470 -0.003 0.000 0.233 57 S C 1.451 176.060 174.600 0.015 0.000 1.006 57 S CA 1.404 59.584 58.200 -0.034 0.000 0.957 57 S CB -0.477 62.748 63.200 0.041 0.000 0.773 57 S HN 0.691 nan 8.310 nan 0.000 0.507 58 Y N -0.874 119.482 120.300 0.093 0.000 2.466 58 Y HA 0.447 4.996 4.550 -0.002 0.000 0.272 58 Y C 1.598 177.534 175.900 0.060 0.000 1.169 58 Y CA -1.375 56.756 58.100 0.052 0.000 1.285 58 Y CB -0.870 37.602 38.460 0.020 0.000 1.078 58 Y HN 0.185 nan 8.280 nan 0.000 0.523 59 F N 2.374 122.187 119.950 -0.229 0.000 2.043 59 F HA -0.290 4.236 4.527 -0.003 0.000 0.297 59 F C 1.911 177.698 175.800 -0.023 0.000 1.121 59 F CA 2.220 60.149 58.000 -0.119 0.000 1.199 59 F CB -0.289 38.630 39.000 -0.135 0.000 0.968 59 F HN 0.046 nan 8.300 nan 0.000 0.478 60 N N 0.666 119.319 118.700 -0.078 0.000 2.120 60 N HA -0.180 4.558 4.740 -0.003 0.000 0.188 60 N C 1.408 176.834 175.510 -0.140 0.000 1.024 60 N CA 1.669 54.618 53.050 -0.168 0.000 0.852 60 N CB -0.722 37.765 38.487 -0.000 0.000 1.003 60 N HN 0.393 nan 8.380 nan 0.000 0.424 61 D N 0.427 120.799 120.400 -0.046 0.000 2.144 61 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 61 D C 1.625 177.913 176.300 -0.021 0.000 0.978 61 D CA 0.532 54.523 54.000 -0.014 0.000 0.833 61 D CB -0.453 40.361 40.800 0.024 0.000 0.961 61 D HN 0.380 nan 8.370 nan 0.000 0.470 62 N N 0.319 118.988 118.700 -0.052 0.000 2.142 62 N HA -0.130 4.609 4.740 -0.003 0.000 0.186 62 N C 1.671 177.088 175.510 -0.155 0.000 1.023 62 N CA 0.942 53.939 53.050 -0.088 0.000 0.852 62 N CB -0.048 38.332 38.487 -0.178 0.000 0.998 62 N HN 0.114 nan 8.380 nan 0.000 0.424 63 C N 1.035 120.155 119.300 -0.301 0.000 2.429 63 C HA -0.064 4.395 4.460 -0.003 0.000 0.277 63 C C 2.232 177.130 174.990 -0.155 0.000 1.262 63 C CA 0.389 59.238 59.018 -0.281 0.000 1.733 63 C CB -1.048 26.428 27.740 -0.439 0.000 2.010 63 C HN 0.510 nan 8.230 nan 0.000 0.483 64 D N 0.043 120.379 120.400 -0.106 0.000 2.097 64 D HA -0.144 4.494 4.640 -0.003 0.000 0.195 64 D C 1.755 178.052 176.300 -0.004 0.000 0.989 64 D CA 1.140 55.110 54.000 -0.050 0.000 0.827 64 D CB -0.633 40.154 40.800 -0.021 0.000 0.966 64 D HN 0.589 nan 8.370 nan 0.000 0.456 65 F N 0.945 120.836 119.950 -0.097 0.000 2.095 65 F HA -0.227 4.297 4.527 -0.005 0.000 0.298 65 F C 2.111 177.871 175.800 -0.067 0.000 1.104 65 F CA 1.213 59.169 58.000 -0.074 0.000 1.232 65 F CB -0.035 38.916 39.000 -0.081 0.000 0.987 65 F HN -0.174 nan 8.300 nan 0.000 0.475 66 M N 0.760 120.130 119.600 -0.382 0.000 2.549 66 M HA -0.019 4.459 4.480 -0.003 0.000 0.260 66 M C 1.685 177.789 176.300 -0.327 0.000 1.076 66 M CA 0.987 56.011 55.300 -0.460 0.000 1.090 66 M CB -0.975 31.517 32.600 -0.180 0.000 1.418 66 M HN 0.315 nan 8.290 nan 0.000 0.486 67 V N -2.683 117.088 119.914 -0.238 0.000 3.376 67 V HA 0.175 4.293 4.120 -0.003 0.000 0.313 67 V C 1.617 177.613 176.094 -0.162 0.000 1.393 67 V CA 0.629 62.819 62.300 -0.183 0.000 1.125 67 V CB -0.852 30.893 31.823 -0.129 0.000 1.037 67 V HN 0.391 nan 8.190 nan 0.000 0.440 68 S N -0.319 115.267 115.700 -0.190 0.000 2.562 68 S HA 0.563 5.031 4.470 -0.003 0.000 0.221 68 S C 0.901 175.436 174.600 -0.107 0.000 0.975 68 S CA 0.553 58.688 58.200 -0.108 0.000 0.918 68 S CB 0.104 63.284 63.200 -0.033 0.000 0.772 68 S HN 1.244 nan 8.310 nan 0.000 0.531 69 G N 0.481 109.175 108.800 -0.175 0.000 2.554 69 G HA2 0.561 4.520 3.960 -0.003 0.000 0.306 69 G HA3 0.561 4.520 3.960 -0.003 0.000 0.306 69 G C -3.589 171.134 174.900 -0.295 0.000 1.320 69 G CA -1.207 43.789 45.100 -0.174 0.000 0.800 69 G HN 0.077 nan 8.290 nan 0.000 0.481 70 P HA 0.500 nan 4.420 nan 0.000 0.272 70 P C -0.279 176.613 177.300 -0.680 0.000 1.240 70 P CA -0.247 62.400 63.100 -0.755 0.000 0.791 70 P CB 0.828 31.808 31.700 -1.200 0.000 0.978 71 I N -2.458 117.809 120.570 -0.506 0.000 2.969 71 I HA 0.619 4.787 4.170 -0.003 0.000 0.307 71 I C -1.129 175.000 176.117 0.021 0.000 1.149 71 I CA -1.394 59.821 61.300 -0.142 0.000 1.008 71 I CB 2.280 40.151 38.000 -0.213 0.000 1.232 71 I HN 0.082 nan 8.210 nan 0.000 0.435 72 I N 3.072 123.782 120.570 0.233 0.000 2.433 72 I HA 0.370 4.538 4.170 -0.003 0.000 0.292 72 I C -0.122 176.035 176.117 0.066 0.000 1.001 72 I CA -0.484 60.962 61.300 0.244 0.000 1.119 72 I CB 2.247 40.456 38.000 0.347 0.000 1.289 72 I HN 0.757 nan 8.210 nan 0.000 0.438 73 S N 7.047 122.800 115.700 0.088 0.000 2.451 73 S HA 0.801 5.269 4.470 -0.003 0.000 0.301 73 S C -0.692 174.046 174.600 0.230 0.000 1.116 73 S CA -0.656 57.525 58.200 -0.033 0.000 1.093 73 S CB 1.261 64.315 63.200 -0.244 0.000 1.017 73 S HN 0.453 nan 8.310 nan 0.000 0.482 74 I N 2.326 122.969 120.570 0.122 0.000 2.582 74 I HA 0.385 4.554 4.170 -0.003 0.000 0.292 74 I C -1.009 175.022 176.117 -0.143 0.000 1.066 74 I CA -1.201 60.064 61.300 -0.060 0.000 1.053 74 I CB 2.379 40.171 38.000 -0.346 0.000 1.241 74 I HN 0.392 nan 8.210 nan 0.000 0.421 75 V N 6.200 125.917 119.914 -0.328 0.000 2.370 75 V HA 0.330 4.448 4.120 -0.003 0.000 0.279 75 V C -0.718 175.208 176.094 -0.279 0.000 1.029 75 V CA -0.412 61.722 62.300 -0.275 0.000 0.870 75 V CB 0.753 32.335 31.823 -0.402 0.000 0.984 75 V HN 0.439 nan 8.190 nan 0.000 0.451 76 Y N 2.898 123.172 120.300 -0.043 0.000 2.420 76 Y HA 0.565 5.113 4.550 -0.003 0.000 0.334 76 Y C 0.393 176.301 175.900 0.014 0.000 1.094 76 Y CA -0.436 57.657 58.100 -0.011 0.000 1.126 76 Y CB 1.796 40.224 38.460 -0.053 0.000 1.217 76 Y HN 0.619 nan 8.280 nan 0.000 0.462 77 E N 1.493 121.864 120.200 0.286 0.000 2.248 77 E HA 0.711 5.059 4.350 -0.003 0.000 0.267 77 E C -0.891 175.924 176.600 0.359 0.000 0.877 77 E CA -0.650 55.887 56.400 0.229 0.000 0.759 77 E CB 1.878 31.653 29.700 0.126 0.000 1.182 77 E HN 0.860 nan 8.360 nan 0.000 0.418 78 G N 1.405 110.423 108.800 0.363 0.000 2.328 78 G HA2 0.145 4.103 3.960 -0.003 0.000 0.295 78 G HA3 0.145 4.103 3.960 -0.003 0.000 0.295 78 G C -1.042 174.032 174.900 0.290 0.000 1.413 78 G CA -0.771 44.520 45.100 0.318 0.000 0.817 78 G HN 0.391 nan 8.290 nan 0.000 0.546 79 T N 1.000 115.637 114.554 0.139 0.000 2.871 79 T HA 0.329 4.677 4.350 -0.003 0.000 0.296 79 T C 0.678 175.507 174.700 0.216 0.000 0.998 79 T CA 1.732 63.904 62.100 0.120 0.000 1.162 79 T CB 0.637 69.523 68.868 0.030 0.000 0.947 79 T HN 1.084 nan 8.240 nan 0.000 0.536 80 D N 1.478 121.969 120.400 0.152 0.000 2.837 80 D HA -0.255 4.384 4.640 -0.003 0.000 0.230 80 D C 1.228 177.611 176.300 0.139 0.000 1.152 80 D CA 0.841 54.916 54.000 0.125 0.000 0.736 80 D CB -1.063 39.800 40.800 0.106 0.000 1.084 80 D HN 0.702 nan 8.370 nan 0.000 0.429 81 A N -0.260 122.652 122.820 0.154 0.000 1.948 81 A HA -0.177 4.142 4.320 -0.003 0.000 0.220 81 A C 2.434 179.898 177.584 -0.201 0.000 1.177 81 A CA 1.632 53.617 52.037 -0.086 0.000 0.636 81 A CB -0.459 18.514 19.000 -0.046 0.000 0.815 81 A HN 0.564 nan 8.150 nan 0.000 0.449 82 I N -1.049 119.478 120.570 -0.071 0.000 2.113 82 I HA -0.228 3.941 4.170 -0.003 0.000 0.238 82 I C 2.864 178.935 176.117 -0.076 0.000 1.070 82 I CA 1.701 62.960 61.300 -0.069 0.000 1.332 82 I CB -0.423 37.566 38.000 -0.018 0.000 1.044 82 I HN 0.421 nan 8.210 nan 0.000 0.402 83 S N 0.496 116.174 115.700 -0.037 0.000 2.368 83 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 83 S C 2.115 176.693 174.600 -0.037 0.000 1.029 83 S CA 1.193 59.377 58.200 -0.026 0.000 0.988 83 S CB -0.061 63.141 63.200 0.003 0.000 0.838 83 S HN 0.217 nan 8.310 nan 0.000 0.462 84 K N 0.940 121.322 120.400 -0.029 0.000 2.057 84 K HA 0.063 4.381 4.320 -0.003 0.000 0.206 84 K C 2.034 178.570 176.600 -0.107 0.000 1.050 84 K CA 1.182 57.472 56.287 0.005 0.000 0.935 84 K CB -0.572 32.052 32.500 0.207 0.000 0.715 84 K HN 0.488 nan 8.250 nan 0.000 0.439 85 I N 0.530 120.927 120.570 -0.287 0.000 2.500 85 I HA -0.167 4.001 4.170 -0.003 0.000 0.252 85 I C 2.579 178.591 176.117 -0.175 0.000 1.142 85 I CA 0.521 61.630 61.300 -0.318 0.000 1.451 85 I CB -0.121 37.588 38.000 -0.484 0.000 1.093 85 I HN 0.090 nan 8.210 nan 0.000 0.430 86 R N 1.035 121.453 120.500 -0.137 0.000 2.091 86 R HA -0.131 4.207 4.340 -0.003 0.000 0.238 86 R C 2.344 178.607 176.300 -0.061 0.000 1.136 86 R CA 1.391 57.435 56.100 -0.093 0.000 0.959 86 R CB -0.311 29.947 30.300 -0.070 0.000 0.856 86 R HN 0.389 nan 8.270 nan 0.000 0.437 87 R N 0.033 120.504 120.500 -0.049 0.000 2.092 87 R HA -0.100 4.239 4.340 -0.003 0.000 0.231 87 R C 2.237 178.522 176.300 -0.026 0.000 1.119 87 R CA 0.726 56.810 56.100 -0.026 0.000 0.970 87 R CB -0.376 29.919 30.300 -0.008 0.000 0.864 87 R HN 0.079 nan 8.270 nan 0.000 0.440 88 L N 1.645 122.844 121.223 -0.040 0.000 2.046 88 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 88 L C 2.627 179.474 176.870 -0.039 0.000 1.077 88 L CA 1.722 56.540 54.840 -0.037 0.000 0.747 88 L CB -0.827 41.197 42.059 -0.058 0.000 0.896 88 L HN 0.203 nan 8.230 nan 0.000 0.432 89 Q N -0.764 119.005 119.800 -0.052 0.000 2.061 89 Q HA -0.056 4.282 4.340 -0.003 0.000 0.204 89 Q C 1.388 177.375 176.000 -0.021 0.000 0.984 89 Q CA 1.418 57.199 55.803 -0.037 0.000 0.846 89 Q CB -0.220 28.489 28.738 -0.049 0.000 0.902 89 Q HN 0.544 nan 8.270 nan 0.000 0.421 90 G N 1.122 109.910 108.800 -0.021 0.000 2.582 90 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.288 90 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.288 90 G C -0.348 174.549 174.900 -0.005 0.000 1.247 90 G CA 0.308 45.402 45.100 -0.011 0.000 0.972 90 G HN 0.875 nan 8.290 nan 0.000 0.557 91 N N -1.597 117.101 118.700 -0.004 0.000 2.934 91 N HA 0.520 5.259 4.740 -0.003 0.000 0.253 91 N C 0.986 176.493 175.510 -0.006 0.000 1.466 91 N CA -0.248 52.800 53.050 -0.003 0.000 0.858 91 N CB 0.405 38.891 38.487 -0.001 0.000 1.459 91 N HN 1.420 nan 8.380 nan 0.000 0.532 92 I N -2.272 118.292 120.570 -0.009 0.000 3.083 92 I HA 0.089 4.258 4.170 -0.003 0.000 0.273 92 I C 0.303 176.414 176.117 -0.010 0.000 1.297 92 I CA 0.819 62.112 61.300 -0.012 0.000 1.452 92 I CB -0.375 37.614 38.000 -0.019 0.000 1.078 92 I HN 0.376 nan 8.210 nan 0.000 0.484 93 L N 0.704 121.922 121.223 -0.008 0.000 2.567 93 L HA 0.191 4.530 4.340 -0.003 0.000 0.225 93 L C 0.227 177.094 176.870 -0.005 0.000 1.119 93 L CA 0.276 55.112 54.840 -0.006 0.000 0.871 93 L CB -0.077 41.978 42.059 -0.005 0.000 1.036 93 L HN 0.169 nan 8.230 nan 0.000 0.459 94 T N 1.227 115.779 114.554 -0.005 0.000 3.053 94 T HA 0.323 4.671 4.350 -0.003 0.000 0.363 94 T C -2.447 172.250 174.700 -0.004 0.000 1.239 94 T CA -1.322 60.776 62.100 -0.004 0.000 1.071 94 T CB 1.244 70.110 68.868 -0.003 0.000 1.089 94 T HN -0.198 nan 8.240 nan 0.000 0.527 95 P HA 0.288 nan 4.420 nan 0.000 0.267 95 P C 1.191 178.489 177.300 -0.004 0.000 1.200 95 P CA 0.936 64.034 63.100 -0.004 0.000 0.772 95 P CB 0.487 32.185 31.700 -0.003 0.000 0.855 96 G N 0.668 109.465 108.800 -0.004 0.000 2.279 96 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.223 96 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.223 96 G C 0.367 175.264 174.900 -0.005 0.000 1.015 96 G CA 0.286 45.384 45.100 -0.004 0.000 0.621 96 G HN 0.847 nan 8.290 nan 0.000 0.506 97 T N -0.821 113.730 114.554 -0.006 0.000 2.912 97 T HA 0.733 5.082 4.350 -0.003 0.000 0.280 97 T C 1.726 176.421 174.700 -0.008 0.000 0.989 97 T CA -0.114 61.981 62.100 -0.008 0.000 0.995 97 T CB 1.667 70.529 68.868 -0.009 0.000 1.077 97 T HN 0.252 nan 8.240 nan 0.000 0.531 98 I N 0.443 121.007 120.570 -0.011 0.000 2.127 98 I HA -0.168 4.000 4.170 -0.003 0.000 0.241 98 I C 3.118 179.233 176.117 -0.003 0.000 1.075 98 I CA 1.417 62.712 61.300 -0.009 0.000 1.334 98 I CB -0.347 37.646 38.000 -0.011 0.000 1.040 98 I HN 0.666 nan 8.210 nan 0.000 0.405 99 R N 0.524 121.022 120.500 -0.002 0.000 2.092 99 R HA -0.078 4.260 4.340 -0.003 0.000 0.231 99 R C 2.411 178.709 176.300 -0.004 0.000 1.119 99 R CA 1.324 57.424 56.100 -0.000 0.000 0.970 99 R CB -0.633 29.668 30.300 0.002 0.000 0.864 99 R HN 0.469 nan 8.270 nan 0.000 0.440 100 G N 0.871 109.668 108.800 -0.005 0.000 2.422 100 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.218 100 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.218 100 G C 0.825 175.722 174.900 -0.006 0.000 1.140 100 G CA 0.787 45.884 45.100 -0.006 0.000 0.775 100 G HN 0.210 nan 8.290 nan 0.000 0.545 101 D N -0.203 120.194 120.400 -0.005 0.000 2.271 101 D HA 0.106 4.744 4.640 -0.003 0.000 0.206 101 D C 2.315 178.612 176.300 -0.004 0.000 0.967 101 D CA 0.452 54.449 54.000 -0.005 0.000 0.867 101 D CB 0.328 41.125 40.800 -0.005 0.000 0.960 101 D HN 0.350 nan 8.370 nan 0.000 0.509 102 L N -0.719 120.502 121.223 -0.003 0.000 2.840 102 L HA 0.413 4.751 4.340 -0.003 0.000 0.249 102 L C 0.667 177.537 176.870 -0.001 0.000 1.119 102 L CA -0.143 54.696 54.840 -0.002 0.000 0.930 102 L CB 0.641 42.700 42.059 -0.001 0.000 1.295 102 L HN -0.174 nan 8.230 nan 0.000 0.534 103 A N 0.171 122.989 122.820 -0.003 0.000 2.356 103 A HA 0.653 4.972 4.320 -0.003 0.000 0.323 103 A C -0.343 177.232 177.584 -0.016 0.000 1.119 103 A CA -0.233 51.800 52.037 -0.007 0.000 0.790 103 A CB 1.178 20.175 19.000 -0.004 0.000 1.273 103 A HN 0.097 nan 8.150 nan 0.000 0.452 104 N N 0.034 118.719 118.700 -0.026 0.000 2.545 104 N HA 0.216 4.955 4.740 -0.003 0.000 0.283 104 N C -1.628 173.854 175.510 -0.047 0.000 1.596 104 N CA -0.043 52.989 53.050 -0.030 0.000 0.862 104 N CB 0.468 38.941 38.487 -0.024 0.000 1.422 104 N HN 0.726 nan 8.380 nan 0.000 0.489 105 D N -0.925 119.438 120.400 -0.062 0.000 2.753 105 D HA 0.261 4.899 4.640 -0.003 0.000 0.224 105 D C 0.602 176.839 176.300 -0.104 0.000 1.213 105 D CA -0.614 53.331 54.000 -0.092 0.000 0.833 105 D CB 1.580 42.303 40.800 -0.128 0.000 1.607 105 D HN -0.019 nan 8.370 nan 0.000 0.463 106 I N 2.316 122.816 120.570 -0.117 0.000 2.493 106 I HA -0.006 4.162 4.170 -0.003 0.000 0.254 106 I C 1.859 177.873 176.117 -0.171 0.000 1.160 106 I CA 1.271 62.494 61.300 -0.128 0.000 1.445 106 I CB 0.057 37.976 38.000 -0.134 0.000 1.086 106 I HN 0.422 nan 8.210 nan 0.000 0.433 107 R N 0.297 120.661 120.500 -0.227 0.000 2.140 107 R HA 0.151 4.489 4.340 -0.003 0.000 0.200 107 R C 0.369 176.411 176.300 -0.429 0.000 1.069 107 R CA 0.024 55.937 56.100 -0.312 0.000 1.088 107 R CB 0.105 30.184 30.300 -0.369 0.000 1.012 107 R HN 0.248 nan 8.270 nan 0.000 0.500 108 E N 2.544 122.439 120.200 -0.508 0.000 1.802 108 E HA 0.017 4.365 4.350 -0.003 0.000 0.265 108 E C -0.797 175.732 176.600 -0.119 0.000 1.168 108 E CA -0.160 55.962 56.400 -0.463 0.000 1.033 108 E CB 0.393 29.833 29.700 -0.432 0.000 1.095 108 E HN 0.404 nan 8.360 nan 0.000 0.436 109 N N 3.393 122.092 118.700 -0.003 0.000 2.365 109 N HA 0.104 4.843 4.740 -0.003 0.000 0.257 109 N C 0.624 176.187 175.510 0.088 0.000 1.287 109 N CA -0.343 52.726 53.050 0.032 0.000 0.882 109 N CB 0.099 38.593 38.487 0.013 0.000 1.250 109 N HN 0.432 nan 8.380 nan 0.000 0.507 110 L N -1.805 119.503 121.223 0.142 0.000 4.081 110 L HA -0.274 4.064 4.340 -0.003 0.000 0.374 110 L C 0.015 176.954 176.870 0.115 0.000 0.713 110 L CA 1.713 56.626 54.840 0.122 0.000 2.809 110 L CB -1.055 41.042 42.059 0.063 0.000 0.820 110 L HN 0.462 nan 8.230 nan 0.000 0.697 111 I N -1.365 119.275 120.570 0.117 0.000 2.752 111 I HA 0.466 4.634 4.170 -0.003 0.000 0.295 111 I C -0.788 175.424 176.117 0.159 0.000 1.219 111 I CA -0.672 60.695 61.300 0.111 0.000 1.030 111 I CB 2.080 40.114 38.000 0.058 0.000 1.259 111 I HN 0.168 nan 8.210 nan 0.000 0.423 112 H N 6.170 125.288 119.070 0.080 0.000 2.495 112 H HA 0.865 5.420 4.556 -0.003 0.000 0.348 112 H C -1.413 173.966 175.328 0.085 0.000 1.113 112 H CA -0.249 55.867 56.048 0.113 0.000 1.195 112 H CB 1.869 31.727 29.762 0.160 0.000 1.521 112 H HN 0.731 nan 8.280 nan 0.000 0.509 113 A N 3.452 125.880 122.820 -0.653 0.000 2.393 113 A HA 0.483 4.802 4.320 -0.003 0.000 0.306 113 A C -0.522 176.697 177.584 -0.609 0.000 1.050 113 A CA -0.801 50.964 52.037 -0.454 0.000 0.724 113 A CB 1.181 20.054 19.000 -0.211 0.000 1.248 113 A HN 0.784 nan 8.150 nan 0.000 0.424 114 S N 1.205 116.769 115.700 -0.227 0.000 2.558 114 S HA 0.084 4.552 4.470 -0.003 0.000 0.293 114 S C 0.715 175.281 174.600 -0.056 0.000 1.292 114 S CA 0.803 58.989 58.200 -0.023 0.000 1.063 114 S CB 0.435 63.683 63.200 0.080 0.000 0.831 114 S HN 0.817 nan 8.310 nan 0.000 0.499 115 D N -0.177 120.223 120.400 0.001 0.000 2.349 115 D HA 0.107 4.745 4.640 -0.003 0.000 0.214 115 D C 0.486 176.793 176.300 0.012 0.000 1.063 115 D CA 0.054 54.056 54.000 0.003 0.000 0.847 115 D CB 0.032 40.854 40.800 0.037 0.000 0.933 115 D HN 0.437 nan 8.370 nan 0.000 0.513 116 S N -1.893 113.819 115.700 0.020 0.000 2.636 116 S HA 0.268 4.737 4.470 -0.003 0.000 0.266 116 S C 0.397 175.012 174.600 0.025 0.000 1.147 116 S CA -0.856 57.356 58.200 0.019 0.000 0.815 116 S CB 1.194 64.406 63.200 0.021 0.000 1.119 116 S HN -0.142 nan 8.310 nan 0.000 0.470 117 E N 0.518 120.731 120.200 0.023 0.000 2.058 117 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 117 E C 0.766 177.384 176.600 0.031 0.000 0.997 117 E CA 1.895 58.311 56.400 0.027 0.000 0.801 117 E CB -0.204 29.510 29.700 0.023 0.000 0.746 117 E HN 0.619 nan 8.360 nan 0.000 0.450 118 D N -0.183 120.232 120.400 0.026 0.000 2.097 118 D HA -0.130 4.508 4.640 -0.003 0.000 0.197 118 D C 2.230 178.548 176.300 0.031 0.000 0.984 118 D CA 1.643 55.657 54.000 0.025 0.000 0.826 118 D CB -0.378 40.432 40.800 0.017 0.000 0.973 118 D HN 0.128 nan 8.370 nan 0.000 0.460 119 S N 0.448 116.168 115.700 0.034 0.000 2.383 119 S HA -0.063 4.405 4.470 -0.003 0.000 0.227 119 S C 2.157 176.800 174.600 0.071 0.000 1.026 119 S CA 1.148 59.373 58.200 0.041 0.000 0.981 119 S CB -0.366 62.862 63.200 0.046 0.000 0.818 119 S HN 0.234 nan 8.310 nan 0.000 0.472 120 A N 1.752 124.616 122.820 0.074 0.000 1.877 120 A HA 0.044 4.362 4.320 -0.003 0.000 0.216 120 A C 2.443 180.088 177.584 0.101 0.000 1.186 120 A CA 1.703 53.798 52.037 0.096 0.000 0.620 120 A CB -1.269 17.773 19.000 0.069 0.000 0.822 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 V N 0.598 120.556 119.914 0.074 0.000 2.287 121 V HA -0.275 3.844 4.120 -0.003 0.000 0.248 121 V C 2.445 178.588 176.094 0.082 0.000 1.053 121 V CA 2.564 64.907 62.300 0.071 0.000 1.027 121 V CB -0.750 31.102 31.823 0.049 0.000 0.646 121 V HN 0.657 nan 8.190 nan 0.000 0.447 122 D N -0.227 120.213 120.400 0.067 0.000 2.097 122 D HA -0.160 4.479 4.640 -0.003 0.000 0.197 122 D C 2.227 178.580 176.300 0.088 0.000 0.984 122 D CA 1.511 55.544 54.000 0.053 0.000 0.826 122 D CB -0.064 40.749 40.800 0.021 0.000 0.973 122 D HN 0.559 nan 8.370 nan 0.000 0.460 123 E N -0.300 119.980 120.200 0.134 0.000 2.106 123 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 123 E C 2.391 179.235 176.600 0.406 0.000 0.984 123 E CA 0.498 57.059 56.400 0.269 0.000 0.806 123 E CB 0.004 29.887 29.700 0.304 0.000 0.750 123 E HN 0.377 nan 8.360 nan 0.000 0.458 124 I N 1.264 122.026 120.570 0.320 0.000 2.264 124 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 124 I C 2.596 178.923 176.117 0.351 0.000 1.111 124 I CA 1.293 62.817 61.300 0.373 0.000 1.382 124 I CB -0.312 37.820 38.000 0.220 0.000 1.060 124 I HN 0.141 nan 8.210 nan 0.000 0.418 125 S N 0.794 116.619 115.700 0.207 0.000 2.406 125 S HA -0.059 4.409 4.470 -0.003 0.000 0.228 125 S C 1.965 176.610 174.600 0.075 0.000 1.020 125 S CA 0.596 58.879 58.200 0.138 0.000 0.965 125 S CB -0.634 62.613 63.200 0.078 0.000 0.798 125 S HN 0.399 nan 8.310 nan 0.000 0.488 126 I N -0.322 120.260 120.570 0.020 0.000 2.179 126 I HA -0.106 4.063 4.170 -0.003 0.000 0.242 126 I C 2.214 178.124 176.117 -0.344 0.000 1.088 126 I CA 1.499 62.666 61.300 -0.222 0.000 1.357 126 I CB -0.276 37.505 38.000 -0.365 0.000 1.051 126 I HN 0.360 nan 8.210 nan 0.000 0.409 127 W N -0.643 120.668 121.300 0.018 0.000 2.640 127 W HA 0.096 4.757 4.660 0.002 0.000 0.268 127 W C 0.551 176.843 176.519 -0.378 0.000 1.263 127 W CA -0.067 57.187 57.345 -0.152 0.000 1.344 127 W CB 0.105 29.486 29.460 -0.131 0.000 1.093 127 W HN -0.126 nan 8.180 nan 0.000 0.603 128 F N 0.880 121.003 119.950 0.288 0.000 2.564 128 F HA 0.300 4.824 4.527 -0.004 0.000 0.329 128 F C -1.638 174.234 175.800 0.119 0.000 1.458 128 F CA -2.079 56.040 58.000 0.198 0.000 1.117 128 F CB 0.537 39.640 39.000 0.172 0.000 1.383 128 F HN -0.278 nan 8.300 nan 0.000 0.571 129 P HA -0.169 nan 4.420 nan 0.000 0.223 129 P C 0.761 178.129 177.300 0.115 0.000 1.144 129 P CA 1.301 64.469 63.100 0.113 0.000 0.783 129 P CB 0.336 32.067 31.700 0.052 0.000 0.771 130 E N -0.433 119.852 120.200 0.142 0.000 2.209 130 E HA -0.087 4.262 4.350 -0.003 0.000 0.196 130 E C 1.399 178.060 176.600 0.102 0.000 0.993 130 E CA 0.973 57.441 56.400 0.113 0.000 0.819 130 E CB -0.904 28.871 29.700 0.126 0.000 0.745 130 E HN 0.257 nan 8.360 nan 0.000 0.477 131 T N 0.000 114.629 114.554 0.125 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.154 62.100 0.089 0.000 1.349 131 T CB 0.000 68.915 68.868 0.079 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658