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 3lme_1_K DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.629 174.600 0.048 0.000 1.055 28 S CA 0.000 58.224 58.200 0.039 0.000 1.107 28 S CB 0.000 63.216 63.200 0.027 0.000 0.593 29 L N -0.249 121.001 121.223 0.045 0.000 2.467 29 L HA 0.703 5.043 4.340 -0.000 0.000 0.270 29 L C 0.093 176.995 176.870 0.053 0.000 1.205 29 L CA 0.123 54.998 54.840 0.059 0.000 0.828 29 L CB -0.046 42.040 42.059 0.045 0.000 1.101 29 L HN 0.845 nan 8.230 nan 0.000 0.479 30 K N 2.991 123.430 120.400 0.065 0.000 2.376 30 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 30 K C -1.178 175.459 176.600 0.061 0.000 0.939 30 K CA -0.841 55.478 56.287 0.053 0.000 0.809 30 K CB 1.323 33.851 32.500 0.047 0.000 1.121 30 K HN 0.619 nan 8.250 nan 0.000 0.425 31 I N 5.436 126.035 120.570 0.049 0.000 2.496 31 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 31 I C 0.784 176.931 176.117 0.049 0.000 1.080 31 I CA -0.400 60.932 61.300 0.055 0.000 1.404 31 I CB 0.594 38.619 38.000 0.042 0.000 1.403 31 I HN 0.543 nan 8.210 nan 0.000 0.539 32 I N 5.594 126.200 120.570 0.060 0.000 2.581 32 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 32 I C 0.957 177.096 176.117 0.036 0.000 1.129 32 I CA 0.031 61.359 61.300 0.046 0.000 1.397 32 I CB 0.338 38.368 38.000 0.050 0.000 1.399 32 I HN 0.628 nan 8.210 nan 0.000 0.537 33 A N 8.838 131.671 122.820 0.022 0.000 2.401 33 A HA 0.482 4.802 4.320 -0.000 0.000 0.259 33 A C -2.092 175.501 177.584 0.014 0.000 1.103 33 A CA -1.198 50.846 52.037 0.013 0.000 0.789 33 A CB -0.352 18.651 19.000 0.005 0.000 1.035 33 A HN 0.471 nan 8.150 nan 0.000 0.491 34 P HA 0.267 nan 4.420 nan 0.000 0.269 34 P C -0.026 177.279 177.300 0.009 0.000 1.211 34 P CA 0.330 63.439 63.100 0.015 0.000 0.781 34 P CB 0.575 32.279 31.700 0.006 0.000 0.877 35 T N -0.184 114.377 114.554 0.012 0.000 2.843 35 T HA 0.167 4.517 4.350 -0.000 0.000 0.302 35 T C 0.207 174.912 174.700 0.009 0.000 1.232 35 T CA -0.353 61.751 62.100 0.007 0.000 1.009 35 T CB 0.929 69.799 68.868 0.004 0.000 1.254 35 T HN 0.413 nan 8.240 nan 0.000 0.504 36 D N 0.549 120.952 120.400 0.005 0.000 2.392 36 D HA -0.023 4.617 4.640 -0.000 0.000 0.228 36 D C 1.126 177.432 176.300 0.009 0.000 1.003 36 D CA 0.772 54.776 54.000 0.007 0.000 0.917 36 D CB 0.179 40.981 40.800 0.004 0.000 0.890 36 D HN 0.172 nan 8.370 nan 0.000 0.532 37 K N -1.007 119.398 120.400 0.009 0.000 2.367 37 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 37 K C -0.078 176.533 176.600 0.018 0.000 1.027 37 K CA 0.195 56.487 56.287 0.009 0.000 1.075 37 K CB 0.796 33.296 32.500 0.001 0.000 0.845 37 K HN -0.002 nan 8.250 nan 0.000 0.529 38 T N 0.111 114.680 114.554 0.024 0.000 2.924 38 T HA 0.342 4.692 4.350 -0.000 0.000 0.291 38 T C -0.566 174.167 174.700 0.054 0.000 1.045 38 T CA -0.731 61.391 62.100 0.037 0.000 1.015 38 T CB 1.159 70.047 68.868 0.033 0.000 1.103 38 T HN -0.162 nan 8.240 nan 0.000 0.496 39 I N 2.506 123.124 120.570 0.080 0.000 2.892 39 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 39 I C 0.595 176.775 176.117 0.106 0.000 1.205 39 I CA 0.568 61.934 61.300 0.111 0.000 1.409 39 I CB 1.089 39.184 38.000 0.159 0.000 1.367 39 I HN 0.633 nan 8.210 nan 0.000 0.597 40 T N 7.275 121.883 114.554 0.089 0.000 2.770 40 T HA 0.373 4.723 4.350 -0.000 0.000 0.283 40 T C -2.222 172.463 174.700 -0.026 0.000 0.988 40 T CA -1.235 60.881 62.100 0.027 0.000 0.957 40 T CB 1.212 70.079 68.868 -0.001 0.000 0.930 40 T HN 0.338 nan 8.240 nan 0.000 0.443 41 P HA 0.173 nan 4.420 nan 0.000 0.265 41 P C -0.145 176.826 177.300 -0.548 0.000 1.193 41 P CA -0.250 62.437 63.100 -0.688 0.000 0.765 41 P CB 0.324 31.598 31.700 -0.709 0.000 0.823 42 S N 0.843 116.149 115.700 -0.657 0.000 2.569 42 S HA 0.655 5.125 4.470 -0.000 0.000 0.215 42 S C 0.036 174.446 174.600 -0.317 0.000 1.096 42 S CA -0.318 57.692 58.200 -0.317 0.000 1.183 42 S CB 0.148 63.295 63.200 -0.088 0.000 1.324 42 S HN 0.733 nan 8.310 nan 0.000 0.421 43 G N 0.765 109.196 108.800 -0.616 0.000 2.430 43 G HA2 0.479 4.439 3.960 -0.000 0.000 0.300 43 G HA3 0.479 4.439 3.960 -0.000 0.000 0.300 43 G C -0.663 173.956 174.900 -0.468 0.000 1.330 43 G CA -0.197 44.651 45.100 -0.419 0.000 0.813 43 G HN 0.469 nan 8.290 nan 0.000 0.487 44 T N -0.184 114.318 114.554 -0.087 0.000 4.098 44 T HA 0.526 4.876 4.350 -0.000 0.000 0.291 44 T C -0.169 174.636 174.700 0.176 0.000 1.440 44 T CA -0.250 61.850 62.100 -0.001 0.000 1.164 44 T CB -1.063 67.844 68.868 0.065 0.000 1.313 44 T HN 1.028 nan 8.240 nan 0.000 0.951 45 W N -1.380 119.925 121.300 0.008 0.000 3.057 45 W HA 0.616 5.276 4.660 -0.000 0.000 0.328 45 W C -1.628 174.902 176.519 0.019 0.000 1.232 45 W CA -1.059 56.295 57.345 0.015 0.000 1.187 45 W CB 0.612 30.085 29.460 0.021 0.000 1.417 45 W HN 0.080 nan 8.180 nan 0.000 0.569 46 S N 1.000 116.934 115.700 0.390 0.000 2.648 46 S HA 0.420 4.890 4.470 -0.000 0.000 0.305 46 S C 1.202 176.063 174.600 0.434 0.000 1.094 46 S CA -0.616 57.748 58.200 0.273 0.000 0.983 46 S CB 1.841 65.134 63.200 0.156 0.000 1.101 46 S HN 0.538 nan 8.310 nan 0.000 0.514 47 I N -0.553 120.208 120.570 0.318 0.000 2.546 47 I HA 0.390 4.560 4.170 -0.000 0.000 0.255 47 I C 0.848 177.079 176.117 0.190 0.000 1.163 47 I CA 0.683 62.152 61.300 0.282 0.000 1.457 47 I CB -0.343 37.784 38.000 0.211 0.000 1.092 47 I HN 0.620 nan 8.210 nan 0.000 0.434 48 G N 0.370 109.271 108.800 0.168 0.000 2.320 48 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 48 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 48 G C -2.116 172.875 174.900 0.152 0.000 1.306 48 G CA -0.259 44.941 45.100 0.167 0.000 0.836 48 G HN 0.566 nan 8.290 nan 0.000 0.517 49 A N -0.284 122.652 122.820 0.194 0.000 2.488 49 A HA 0.834 5.154 4.320 -0.000 0.000 0.298 49 A C -0.353 177.379 177.584 0.246 0.000 1.044 49 A CA -0.507 51.638 52.037 0.179 0.000 0.693 49 A CB 1.724 20.809 19.000 0.143 0.000 1.272 49 A HN 1.045 nan 8.150 nan 0.000 0.402 50 R N 1.734 122.341 120.500 0.178 0.000 2.298 50 R HA 0.590 4.930 4.340 -0.000 0.000 0.310 50 R C -0.341 176.093 176.300 0.223 0.000 1.068 50 R CA 0.288 56.506 56.100 0.196 0.000 0.957 50 R CB 0.708 31.074 30.300 0.111 0.000 1.003 50 R HN 0.991 nan 8.270 nan 0.000 0.454 51 A N 4.329 127.347 122.820 0.329 0.000 2.360 51 A HA 0.566 4.886 4.320 -0.000 0.000 0.309 51 A C 0.617 178.392 177.584 0.318 0.000 1.311 51 A CA 0.032 52.244 52.037 0.292 0.000 0.805 51 A CB 0.904 20.086 19.000 0.304 0.000 1.144 51 A HN 1.096 nan 8.150 nan 0.000 0.486 52 G N 2.237 111.163 108.800 0.210 0.000 2.602 52 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.310 52 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.310 52 G C 0.559 175.553 174.900 0.157 0.000 1.183 52 G CA 0.800 46.014 45.100 0.189 0.000 0.979 52 G HN 0.596 nan 8.290 nan 0.000 0.545 53 D N 0.698 121.205 120.400 0.178 0.000 2.349 53 D HA 0.248 4.888 4.640 -0.000 0.000 0.215 53 D C 0.821 177.029 176.300 -0.154 0.000 1.016 53 D CA 0.458 54.424 54.000 -0.058 0.000 0.870 53 D CB 0.078 40.785 40.800 -0.154 0.000 0.917 53 D HN 0.185 nan 8.370 nan 0.000 0.524 54 F N 0.132 120.182 119.950 0.168 0.000 2.403 54 F HA 0.377 4.904 4.527 -0.000 0.000 0.326 54 F C 0.424 176.279 175.800 0.091 0.000 1.081 54 F CA -0.837 57.241 58.000 0.130 0.000 1.041 54 F CB 1.642 40.707 39.000 0.109 0.000 1.234 54 F HN -0.424 nan 8.300 nan 0.000 0.503 55 V N 2.883 122.899 119.914 0.170 0.000 2.482 55 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 55 V C -1.041 175.096 176.094 0.072 0.000 1.026 55 V CA -0.918 61.480 62.300 0.164 0.000 0.856 55 V CB 1.320 33.197 31.823 0.089 0.000 1.001 55 V HN 0.470 nan 8.190 nan 0.000 0.424 56 F N 5.349 125.445 119.950 0.242 0.000 2.427 56 F HA 0.625 5.152 4.527 -0.000 0.000 0.346 56 F C 0.089 175.995 175.800 0.177 0.000 1.120 56 F CA -0.769 57.363 58.000 0.220 0.000 1.033 56 F CB 1.412 40.502 39.000 0.151 0.000 1.126 56 F HN 0.183 nan 8.300 nan 0.000 0.462 57 I N 2.657 123.430 120.570 0.337 0.000 2.404 57 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 57 I C 0.670 176.901 176.117 0.190 0.000 0.992 57 I CA -0.613 60.824 61.300 0.229 0.000 1.149 57 I CB 1.108 39.228 38.000 0.199 0.000 1.315 57 I HN 0.629 nan 8.210 nan 0.000 0.446 58 G N 3.517 112.400 108.800 0.137 0.000 2.606 58 G HA2 0.408 4.368 3.960 -0.000 0.000 0.252 58 G HA3 0.408 4.368 3.960 -0.000 0.000 0.252 58 G C 0.455 175.344 174.900 -0.017 0.000 1.206 58 G CA -0.440 44.696 45.100 0.061 0.000 0.861 58 G HN 0.834 nan 8.290 nan 0.000 0.561 59 G N 0.157 108.905 108.800 -0.087 0.000 2.187 59 G HA2 0.316 4.276 3.960 -0.000 0.000 0.239 59 G HA3 0.316 4.276 3.960 -0.000 0.000 0.239 59 G C 0.151 174.937 174.900 -0.190 0.000 1.200 59 G CA -0.041 44.970 45.100 -0.149 0.000 0.888 59 G HN 0.387 nan 8.290 nan 0.000 0.482 60 M N 1.908 121.397 119.600 -0.186 0.000 2.456 60 M HA 0.359 4.839 4.480 -0.000 0.000 0.324 60 M C -0.672 175.486 176.300 -0.238 0.000 1.124 60 M CA -0.639 54.583 55.300 -0.129 0.000 0.959 60 M CB 2.396 34.968 32.600 -0.048 0.000 1.692 60 M HN 0.623 nan 8.290 nan 0.000 0.444 61 H N -0.508 118.523 119.070 -0.064 0.000 2.651 61 H HA 0.477 5.033 4.556 -0.000 0.000 0.353 61 H C 0.955 176.272 175.328 -0.019 0.000 1.178 61 H CA -0.415 55.605 56.048 -0.048 0.000 1.224 61 H CB 1.105 30.836 29.762 -0.052 0.000 1.702 61 H HN 0.912 nan 8.280 nan 0.000 0.550 62 G N 1.133 110.002 108.800 0.115 0.000 3.284 62 G HA2 0.131 4.091 3.960 -0.000 0.000 0.251 62 G HA3 0.131 4.091 3.960 -0.000 0.000 0.251 62 G C 0.026 174.972 174.900 0.076 0.000 0.913 62 G CA -0.008 45.141 45.100 0.082 0.000 1.947 62 G HN 0.653 nan 8.290 nan 0.000 0.635 63 T N -2.315 112.289 114.554 0.084 0.000 2.944 63 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 63 T C -0.517 174.217 174.700 0.057 0.000 1.010 63 T CA -0.967 61.170 62.100 0.061 0.000 1.025 63 T CB 2.521 71.422 68.868 0.055 0.000 1.079 63 T HN 0.085 nan 8.240 nan 0.000 0.516 64 D N 0.140 120.568 120.400 0.046 0.000 2.232 64 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 64 D C 1.403 177.730 176.300 0.045 0.000 1.093 64 D CA -0.716 53.309 54.000 0.042 0.000 0.845 64 D CB 1.294 42.114 40.800 0.033 0.000 1.124 64 D HN 0.754 nan 8.370 nan 0.000 0.467 65 R N 2.058 122.586 120.500 0.047 0.000 2.249 65 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 65 R C 1.031 177.354 176.300 0.038 0.000 1.121 65 R CA 1.035 57.165 56.100 0.050 0.000 0.997 65 R CB -0.238 30.090 30.300 0.047 0.000 0.867 65 R HN 0.253 nan 8.270 nan 0.000 0.465 66 V N 0.659 120.591 119.914 0.030 0.000 2.484 66 V HA -0.120 4.000 4.120 -0.000 0.000 0.236 66 V C 2.617 178.723 176.094 0.020 0.000 1.062 66 V CA 1.532 63.845 62.300 0.022 0.000 1.081 66 V CB -0.378 31.455 31.823 0.017 0.000 0.751 66 V HN 0.570 nan 8.190 nan 0.000 0.484 67 T N -1.095 113.472 114.554 0.021 0.000 2.737 67 T HA 0.060 4.410 4.350 -0.000 0.000 0.265 67 T C 1.759 176.472 174.700 0.021 0.000 1.038 67 T CA 2.013 64.124 62.100 0.018 0.000 1.144 67 T CB -0.401 68.477 68.868 0.017 0.000 0.866 67 T HN 1.341 nan 8.240 nan 0.000 0.434 68 G N 1.379 110.196 108.800 0.028 0.000 2.175 68 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 68 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 68 G C 0.010 174.922 174.900 0.020 0.000 0.982 68 G CA 0.108 45.227 45.100 0.032 0.000 0.641 68 G HN 0.721 nan 8.290 nan 0.000 0.527 69 K N 0.832 121.242 120.400 0.018 0.000 2.205 69 K HA 0.530 4.850 4.320 -0.000 0.000 0.279 69 K C 1.007 177.616 176.600 0.016 0.000 1.027 69 K CA -0.559 55.735 56.287 0.012 0.000 0.932 69 K CB 0.927 33.434 32.500 0.012 0.000 1.032 69 K HN 0.351 nan 8.250 nan 0.000 0.466 70 M N 1.986 121.592 119.600 0.009 0.000 2.250 70 M HA -0.004 4.476 4.480 -0.000 0.000 0.337 70 M C 0.264 176.577 176.300 0.021 0.000 1.161 70 M CA -0.069 55.242 55.300 0.017 0.000 1.088 70 M CB 0.211 32.818 32.600 0.011 0.000 1.639 70 M HN 0.196 nan 8.290 nan 0.000 0.447 71 V N 2.019 121.950 119.914 0.028 0.000 2.953 71 V HA 0.149 4.269 4.120 -0.000 0.000 0.304 71 V C 0.155 176.264 176.094 0.025 0.000 1.073 71 V CA -0.562 61.754 62.300 0.028 0.000 1.064 71 V CB 0.910 32.753 31.823 0.034 0.000 1.047 71 V HN 0.745 nan 8.190 nan 0.000 0.478 72 D N 1.339 121.754 120.400 0.025 0.000 2.268 72 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 72 D C 0.329 176.648 176.300 0.031 0.000 1.008 72 D CA -0.052 53.964 54.000 0.027 0.000 0.939 72 D CB 2.409 43.225 40.800 0.025 0.000 1.170 72 D HN 0.647 nan 8.370 nan 0.000 0.468 73 G N 0.159 108.981 108.800 0.036 0.000 3.392 73 G HA2 0.028 3.988 3.960 -0.000 0.000 0.188 73 G HA3 0.028 3.988 3.960 -0.000 0.000 0.188 73 G C 0.482 175.408 174.900 0.044 0.000 1.485 73 G CA 0.048 45.172 45.100 0.041 0.000 0.943 73 G HN 0.282 nan 8.290 nan 0.000 0.627 74 D N -0.230 120.209 120.400 0.065 0.000 2.077 74 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 74 D C 2.080 178.419 176.300 0.065 0.000 0.986 74 D CA 1.329 55.373 54.000 0.073 0.000 0.829 74 D CB -0.205 40.704 40.800 0.181 0.000 0.983 74 D HN 0.539 nan 8.370 nan 0.000 0.453 75 E N 0.378 120.626 120.200 0.079 0.000 2.072 75 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 75 E C 1.995 178.634 176.600 0.066 0.000 0.985 75 E CA 0.923 57.367 56.400 0.074 0.000 0.801 75 E CB -0.033 29.705 29.700 0.063 0.000 0.750 75 E HN 0.152 nan 8.360 nan 0.000 0.452 76 A N 1.296 124.149 122.820 0.054 0.000 1.978 76 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 76 A C 2.176 179.795 177.584 0.059 0.000 1.170 76 A CA 1.637 53.705 52.037 0.051 0.000 0.636 76 A CB -0.526 18.499 19.000 0.041 0.000 0.810 76 A HN 0.191 nan 8.150 nan 0.000 0.448 77 R N -0.782 119.748 120.500 0.050 0.000 2.062 77 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 77 R C 1.971 178.315 176.300 0.074 0.000 1.128 77 R CA 1.474 57.602 56.100 0.046 0.000 0.960 77 R CB -0.307 30.000 30.300 0.012 0.000 0.855 77 R HN 0.556 nan 8.270 nan 0.000 0.432 78 I N 0.241 120.865 120.570 0.090 0.000 2.315 78 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 78 I C 2.507 178.795 176.117 0.285 0.000 1.117 78 I CA 0.821 62.224 61.300 0.172 0.000 1.404 78 I CB -0.148 37.955 38.000 0.172 0.000 1.071 78 I HN 0.073 nan 8.210 nan 0.000 0.419 79 R N 1.327 121.938 120.500 0.185 0.000 2.083 79 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 79 R C 2.264 178.681 176.300 0.196 0.000 1.137 79 R CA 1.684 57.889 56.100 0.174 0.000 0.951 79 R CB -0.543 29.808 30.300 0.084 0.000 0.851 79 R HN 0.048 nan 8.270 nan 0.000 0.434 80 R N 0.224 120.806 120.500 0.136 0.000 2.091 80 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 80 R C 2.311 178.684 176.300 0.122 0.000 1.136 80 R CA 2.150 58.316 56.100 0.111 0.000 0.959 80 R CB -0.671 29.676 30.300 0.079 0.000 0.856 80 R HN 0.456 nan 8.270 nan 0.000 0.437 81 M N -0.864 118.805 119.600 0.116 0.000 2.110 81 M HA -0.253 4.227 4.480 -0.000 0.000 0.257 81 M C 1.640 177.965 176.300 0.041 0.000 1.071 81 M CA 2.103 57.429 55.300 0.044 0.000 1.096 81 M CB -0.327 32.262 32.600 -0.018 0.000 1.300 81 M HN 0.178 nan 8.290 nan 0.000 0.411 82 F N 1.002 121.000 119.950 0.080 0.000 2.095 82 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 82 F C 2.155 178.004 175.800 0.082 0.000 1.104 82 F CA 1.856 59.923 58.000 0.112 0.000 1.232 82 F CB -0.804 38.278 39.000 0.137 0.000 0.987 82 F HN 0.275 nan 8.300 nan 0.000 0.475 83 D N -0.062 120.483 120.400 0.241 0.000 2.133 83 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 83 D C 1.777 178.132 176.300 0.091 0.000 0.997 83 D CA 1.491 55.568 54.000 0.129 0.000 0.840 83 D CB -0.794 40.061 40.800 0.092 0.000 0.947 83 D HN 0.417 nan 8.370 nan 0.000 0.452 84 N N -0.082 118.670 118.700 0.087 0.000 2.142 84 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 84 N C 1.917 177.461 175.510 0.057 0.000 1.023 84 N CA 0.598 53.687 53.050 0.065 0.000 0.852 84 N CB -0.075 38.451 38.487 0.066 0.000 0.998 84 N HN 0.103 nan 8.380 nan 0.000 0.424 85 M N 1.002 120.641 119.600 0.064 0.000 2.065 85 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 85 M C 1.699 178.032 176.300 0.056 0.000 1.069 85 M CA 1.627 56.973 55.300 0.076 0.000 1.110 85 M CB -0.069 32.589 32.600 0.096 0.000 1.328 85 M HN 0.149 nan 8.290 nan 0.000 0.405 86 L N -0.096 121.183 121.223 0.095 0.000 2.201 86 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 86 L C 2.696 179.539 176.870 -0.044 0.000 1.105 86 L CA 0.781 55.642 54.840 0.035 0.000 0.775 86 L CB -0.888 41.222 42.059 0.086 0.000 0.913 86 L HN 0.421 nan 8.230 nan 0.000 0.440 87 A N 0.189 123.003 122.820 -0.011 0.000 1.897 87 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 87 A C 2.570 180.130 177.584 -0.040 0.000 1.181 87 A CA 1.453 53.479 52.037 -0.019 0.000 0.620 87 A CB -0.566 18.440 19.000 0.009 0.000 0.821 87 A HN 0.354 nan 8.150 nan 0.000 0.443 88 A N 0.072 122.871 122.820 -0.035 0.000 1.877 88 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 88 A C 2.519 180.030 177.584 -0.123 0.000 1.186 88 A CA 2.226 54.239 52.037 -0.040 0.000 0.620 88 A CB -1.089 17.911 19.000 -0.000 0.000 0.822 88 A HN 1.050 nan 8.150 nan 0.000 0.443 89 A N -0.517 122.149 122.820 -0.256 0.000 1.883 89 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 89 A C 1.968 179.390 177.584 -0.269 0.000 1.186 89 A CA 1.689 53.446 52.037 -0.468 0.000 0.624 89 A CB -0.571 17.803 19.000 -1.044 0.000 0.822 89 A HN 0.531 nan 8.150 nan 0.000 0.444 90 E N -0.289 119.804 120.200 -0.178 0.000 2.097 90 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 90 E C 2.245 178.798 176.600 -0.079 0.000 1.000 90 E CA 1.336 57.673 56.400 -0.106 0.000 0.804 90 E CB -0.400 29.258 29.700 -0.070 0.000 0.740 90 E HN 0.594 nan 8.360 nan 0.000 0.454 91 A N 0.545 123.325 122.820 -0.067 0.000 2.125 91 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 91 A C 1.956 179.517 177.584 -0.037 0.000 1.156 91 A CA 1.512 53.525 52.037 -0.040 0.000 0.671 91 A CB -0.073 18.913 19.000 -0.023 0.000 0.794 91 A HN 0.212 nan 8.150 nan 0.000 0.459 92 A N -2.135 120.650 122.820 -0.058 0.000 2.538 92 A HA 0.485 4.805 4.320 -0.000 0.000 0.269 92 A C 1.400 178.950 177.584 -0.057 0.000 1.231 92 A CA 0.833 52.844 52.037 -0.043 0.000 0.948 92 A CB -0.605 18.376 19.000 -0.031 0.000 1.110 92 A HN 1.779 nan 8.150 nan 0.000 0.529 93 G N -1.332 107.426 108.800 -0.069 0.000 2.137 93 G HA2 0.162 4.122 3.960 -0.000 0.000 0.237 93 G HA3 0.162 4.122 3.960 -0.000 0.000 0.237 93 G C 0.242 175.095 174.900 -0.078 0.000 1.002 93 G CA 0.285 45.345 45.100 -0.066 0.000 0.702 93 G HN 1.715 nan 8.290 nan 0.000 0.515 94 A N -0.251 122.502 122.820 -0.112 0.000 2.350 94 A HA 0.984 5.304 4.320 -0.000 0.000 0.324 94 A C 0.406 177.942 177.584 -0.081 0.000 1.118 94 A CA 0.590 52.572 52.037 -0.093 0.000 0.783 94 A CB 1.412 20.326 19.000 -0.144 0.000 1.236 94 A HN 1.627 nan 8.150 nan 0.000 0.457 95 T N -1.197 113.383 114.554 0.043 0.000 2.938 95 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 95 T C 0.969 175.804 174.700 0.225 0.000 1.028 95 T CA -0.148 61.991 62.100 0.065 0.000 1.005 95 T CB 1.168 70.058 68.868 0.036 0.000 1.157 95 T HN 0.711 nan 8.240 nan 0.000 0.550 96 K N 0.456 120.946 120.400 0.149 0.000 2.152 96 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 96 K C 2.094 178.914 176.600 0.367 0.000 1.048 96 K CA 1.516 57.942 56.287 0.233 0.000 0.933 96 K CB -0.764 31.573 32.500 -0.272 0.000 0.721 96 K HN 0.567 nan 8.250 nan 0.000 0.447 97 A N 1.274 124.227 122.820 0.221 0.000 2.209 97 A HA -0.073 4.247 4.320 -0.000 0.000 0.212 97 A C 0.802 178.509 177.584 0.206 0.000 1.158 97 A CA 1.209 53.377 52.037 0.219 0.000 0.742 97 A CB -0.182 18.888 19.000 0.117 0.000 0.790 97 A HN 0.341 nan 8.150 nan 0.000 0.472 98 D N 0.041 120.595 120.400 0.257 0.000 2.349 98 D HA 0.263 4.903 4.640 -0.000 0.000 0.214 98 D C 0.716 177.121 176.300 0.175 0.000 1.063 98 D CA 0.577 54.726 54.000 0.248 0.000 0.847 98 D CB -0.006 40.961 40.800 0.279 0.000 0.933 98 D HN 0.371 nan 8.370 nan 0.000 0.513 99 A N 1.073 123.901 122.820 0.013 0.000 2.491 99 A HA 0.241 4.561 4.320 -0.000 0.000 0.261 99 A C 1.459 178.910 177.584 -0.222 0.000 1.101 99 A CA -0.151 51.613 52.037 -0.456 0.000 0.772 99 A CB 0.253 19.044 19.000 -0.348 0.000 1.043 99 A HN 0.102 nan 8.150 nan 0.000 0.501 100 V N 0.602 120.380 119.914 -0.227 0.000 3.565 100 V HA 0.409 4.529 4.120 -0.000 0.000 0.260 100 V C 0.559 176.576 176.094 -0.129 0.000 1.231 100 V CA 0.880 63.115 62.300 -0.108 0.000 1.100 100 V CB -1.026 30.791 31.823 -0.011 0.000 0.807 100 V HN 0.962 nan 8.190 nan 0.000 0.454 101 R N 0.265 120.651 120.500 -0.190 0.000 2.563 101 R HA 0.630 4.970 4.340 -0.000 0.000 0.262 101 R C -2.209 173.984 176.300 -0.178 0.000 1.128 101 R CA -0.663 55.345 56.100 -0.153 0.000 0.969 101 R CB 1.427 31.669 30.300 -0.096 0.000 1.251 101 R HN 0.258 nan 8.270 nan 0.000 0.442 102 L N 3.378 124.504 121.223 -0.162 0.000 2.333 102 L HA 0.557 4.897 4.340 -0.000 0.000 0.280 102 L C -0.582 176.185 176.870 -0.171 0.000 1.004 102 L CA -0.909 53.840 54.840 -0.151 0.000 0.820 102 L CB 2.442 44.425 42.059 -0.126 0.000 1.247 102 L HN 0.720 nan 8.230 nan 0.000 0.416 103 T N 2.546 116.984 114.554 -0.193 0.000 2.770 103 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 103 T C -0.199 174.204 174.700 -0.494 0.000 0.988 103 T CA -0.466 61.424 62.100 -0.351 0.000 0.957 103 T CB 1.777 70.454 68.868 -0.319 0.000 0.930 103 T HN 0.181 nan 8.240 nan 0.000 0.443 104 V N 4.151 123.731 119.914 -0.556 0.000 2.495 104 V HA 0.573 4.692 4.120 -0.000 0.000 0.298 104 V C -0.964 174.811 176.094 -0.531 0.000 1.031 104 V CA -0.948 61.110 62.300 -0.403 0.000 0.871 104 V CB 1.080 32.788 31.823 -0.192 0.000 0.988 104 V HN 0.799 nan 8.190 nan 0.000 0.432 105 F N 4.362 124.265 119.950 -0.078 0.000 2.449 105 F HA 0.733 5.260 4.527 -0.000 0.000 0.342 105 F C 0.164 175.936 175.800 -0.046 0.000 1.127 105 F CA -0.794 57.173 58.000 -0.055 0.000 0.975 105 F CB 1.969 40.926 39.000 -0.071 0.000 1.146 105 F HN 0.434 nan 8.300 nan 0.000 0.444 106 V N -0.202 119.804 119.914 0.153 0.000 3.113 106 V HA 0.591 4.711 4.120 -0.000 0.000 0.316 106 V C 0.115 176.299 176.094 0.151 0.000 1.125 106 V CA -0.501 61.873 62.300 0.122 0.000 1.026 106 V CB 1.711 33.626 31.823 0.154 0.000 1.080 106 V HN 0.689 nan 8.190 nan 0.000 0.444 107 T N 0.425 115.083 114.554 0.173 0.000 3.022 107 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 107 T C -0.138 174.695 174.700 0.221 0.000 1.060 107 T CA 1.052 63.253 62.100 0.169 0.000 1.013 107 T CB -0.441 68.501 68.868 0.123 0.000 0.982 107 T HN 0.948 nan 8.240 nan 0.000 0.508 108 D N 0.479 121.070 120.400 0.318 0.000 2.318 108 D HA 0.132 4.772 4.640 -0.000 0.000 0.233 108 D C 0.828 177.188 176.300 0.099 0.000 1.348 108 D CA -0.295 53.794 54.000 0.150 0.000 0.983 108 D CB 0.856 41.669 40.800 0.023 0.000 1.416 108 D HN -0.073 nan 8.370 nan 0.000 0.558 109 V N 3.879 123.834 119.914 0.069 0.000 2.287 109 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 109 V C 2.230 178.319 176.094 -0.009 0.000 1.053 109 V CA 2.834 65.162 62.300 0.047 0.000 1.027 109 V CB -0.343 31.497 31.823 0.029 0.000 0.646 109 V HN 0.645 nan 8.190 nan 0.000 0.447 110 A N -0.990 121.803 122.820 -0.045 0.000 1.972 110 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 110 A C 2.366 179.877 177.584 -0.121 0.000 1.169 110 A CA 2.195 54.191 52.037 -0.068 0.000 0.635 110 A CB -0.481 18.482 19.000 -0.063 0.000 0.810 110 A HN 0.605 nan 8.150 nan 0.000 0.446 111 K N -2.363 117.895 120.400 -0.236 0.000 2.202 111 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 111 K C 1.192 177.547 176.600 -0.409 0.000 1.051 111 K CA 0.849 56.883 56.287 -0.420 0.000 0.977 111 K CB 0.006 32.067 32.500 -0.732 0.000 0.792 111 K HN 0.515 nan 8.250 nan 0.000 0.469 112 Y N -0.040 120.269 120.300 0.016 0.000 2.507 112 Y HA 0.227 4.777 4.550 -0.000 0.000 0.263 112 Y C 2.054 177.966 175.900 0.021 0.000 1.093 112 Y CA -0.116 57.999 58.100 0.024 0.000 1.285 112 Y CB -0.022 38.459 38.460 0.034 0.000 1.115 112 Y HN -0.048 nan 8.280 nan 0.000 0.533 113 R N 0.786 121.360 120.500 0.124 0.000 2.105 113 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 113 R C -0.939 175.385 176.300 0.041 0.000 1.135 113 R CA 1.715 57.853 56.100 0.063 0.000 0.967 113 R CB -1.065 29.245 30.300 0.016 0.000 0.861 113 R HN 0.202 nan 8.270 nan 0.000 0.442 114 P HA -0.133 nan 4.420 nan 0.000 0.215 114 P C 1.289 178.612 177.300 0.038 0.000 1.153 114 P CA 1.155 64.264 63.100 0.015 0.000 0.853 114 P CB 0.048 31.749 31.700 0.002 0.000 0.788 115 V N -0.598 119.368 119.914 0.088 0.000 2.358 115 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 115 V C 2.484 178.630 176.094 0.086 0.000 1.047 115 V CA 1.594 63.955 62.300 0.101 0.000 1.035 115 V CB -1.308 30.619 31.823 0.173 0.000 0.658 115 V HN -0.049 nan 8.190 nan 0.000 0.452 116 V N 0.968 120.954 119.914 0.119 0.000 2.231 116 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 116 V C 2.410 178.517 176.094 0.021 0.000 1.058 116 V CA 2.514 64.893 62.300 0.131 0.000 1.022 116 V CB -0.959 30.959 31.823 0.159 0.000 0.640 116 V HN 0.576 nan 8.190 nan 0.000 0.445 117 N N -0.008 118.684 118.700 -0.013 0.000 2.094 117 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 117 N C 1.871 177.337 175.510 -0.073 0.000 1.023 117 N CA 1.406 54.407 53.050 -0.082 0.000 0.857 117 N CB -0.455 37.982 38.487 -0.084 0.000 1.013 117 N HN 0.410 nan 8.380 nan 0.000 0.426 118 K N 1.266 121.646 120.400 -0.032 0.000 2.026 118 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 118 K C 1.877 178.458 176.600 -0.032 0.000 1.048 118 K CA 0.767 57.042 56.287 -0.019 0.000 0.929 118 K CB -0.397 32.105 32.500 0.003 0.000 0.713 118 K HN -0.029 nan 8.250 nan 0.000 0.439 119 V N 1.744 121.623 119.914 -0.059 0.000 2.407 119 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 119 V C 2.499 178.477 176.094 -0.194 0.000 1.055 119 V CA 1.695 63.919 62.300 -0.127 0.000 1.049 119 V CB -0.365 31.371 31.823 -0.145 0.000 0.662 119 V HN 0.417 nan 8.190 nan 0.000 0.455 120 Q N -0.706 118.977 119.800 -0.196 0.000 2.167 120 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 120 Q C 2.354 178.476 176.000 0.203 0.000 0.970 120 Q CA 1.071 56.870 55.803 -0.006 0.000 0.855 120 Q CB -0.115 28.549 28.738 -0.122 0.000 0.911 120 Q HN 0.565 nan 8.270 nan 0.000 0.438 121 K N 0.515 120.965 120.400 0.084 0.000 2.148 121 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 121 K C 1.378 178.053 176.600 0.125 0.000 1.050 121 K CA 1.031 57.412 56.287 0.156 0.000 0.942 121 K CB 0.138 32.687 32.500 0.081 0.000 0.724 121 K HN 0.141 nan 8.250 nan 0.000 0.446 122 D N 0.600 121.030 120.400 0.050 0.000 2.218 122 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 122 D C 1.725 178.020 176.300 -0.008 0.000 0.976 122 D CA 1.011 55.018 54.000 0.012 0.000 0.853 122 D CB 0.119 40.907 40.800 -0.020 0.000 0.939 122 D HN 0.237 nan 8.370 nan 0.000 0.481 123 I N -1.342 119.225 120.570 -0.004 0.000 2.729 123 I HA -0.034 4.136 4.170 -0.000 0.000 0.256 123 I C 1.662 177.666 176.117 -0.189 0.000 1.115 123 I CA 0.189 61.386 61.300 -0.171 0.000 1.446 123 I CB 0.308 38.087 38.000 -0.369 0.000 1.176 123 I HN 0.015 nan 8.210 nan 0.000 0.446 124 W N 1.984 123.304 121.300 0.034 0.000 3.290 124 W HA 0.277 4.937 4.660 -0.000 0.000 0.287 124 W C 1.459 177.970 176.519 -0.013 0.000 1.288 124 W CA 0.774 58.135 57.345 0.027 0.000 1.725 124 W CB -0.412 29.111 29.460 0.104 0.000 1.103 124 W HN 0.285 nan 8.180 nan 0.000 0.670 125 G N 2.866 111.791 108.800 0.207 0.000 2.611 125 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.301 125 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.301 125 G C 0.521 175.526 174.900 0.176 0.000 1.233 125 G CA 1.163 46.342 45.100 0.133 0.000 0.993 125 G HN 0.256 nan 8.290 nan 0.000 0.553 126 D N 1.765 122.204 120.400 0.064 0.000 2.342 126 D HA 0.476 5.116 4.640 -0.000 0.000 0.221 126 D C 1.219 177.409 176.300 -0.184 0.000 1.101 126 D CA 1.352 55.394 54.000 0.071 0.000 0.837 126 D CB -0.127 40.706 40.800 0.055 0.000 0.938 126 D HN 2.177 nan 8.370 nan 0.000 0.508 127 G N 0.965 109.461 108.800 -0.507 0.000 2.466 127 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.316 127 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.316 127 G C -2.465 172.200 174.900 -0.391 0.000 1.270 127 G CA -0.535 43.964 45.100 -1.003 0.000 0.982 127 G HN 0.268 nan 8.290 nan 0.000 0.506 128 P HA 0.513 nan 4.420 nan 0.000 0.271 128 P C -1.028 175.943 177.300 -0.549 0.000 1.244 128 P CA 0.154 63.027 63.100 -0.377 0.000 0.793 128 P CB 0.313 31.928 31.700 -0.142 0.000 0.984 129 Y N -1.616 118.579 120.300 -0.174 0.000 2.630 129 Y HA 0.483 5.033 4.550 -0.000 0.000 0.337 129 Y C -1.750 173.918 175.900 -0.386 0.000 1.051 129 Y CA -2.330 55.511 58.100 -0.432 0.000 1.121 129 Y CB -0.046 38.169 38.460 -0.408 0.000 1.299 129 Y HN 0.257 nan 8.280 nan 0.000 0.498 130 P HA 0.257 nan 4.420 nan 0.000 0.274 130 P C -2.660 174.535 177.300 -0.174 0.000 1.231 130 P CA -1.326 61.634 63.100 -0.233 0.000 0.790 130 P CB 0.008 31.539 31.700 -0.283 0.000 0.951 131 P HA 0.208 nan 4.420 nan 0.000 0.266 131 P C -0.277 176.943 177.300 -0.135 0.000 1.195 131 P CA 0.262 63.295 63.100 -0.111 0.000 0.768 131 P CB 0.559 32.206 31.700 -0.088 0.000 0.838 132 R N 0.908 121.331 120.500 -0.128 0.000 2.799 132 R HA 0.756 5.096 4.340 -0.000 0.000 0.270 132 R C -1.464 174.757 176.300 -0.132 0.000 1.010 132 R CA -0.618 55.397 56.100 -0.141 0.000 0.916 132 R CB 1.989 32.198 30.300 -0.152 0.000 1.228 132 R HN 0.490 nan 8.270 nan 0.000 0.469 133 T N 0.513 114.974 114.554 -0.156 0.000 3.097 133 T HA 0.467 4.817 4.350 -0.000 0.000 0.332 133 T C -1.830 172.745 174.700 -0.208 0.000 1.269 133 T CA -0.502 61.503 62.100 -0.160 0.000 1.076 133 T CB 1.485 70.264 68.868 -0.147 0.000 1.209 133 T HN 0.192 nan 8.240 nan 0.000 0.474 134 V N 5.875 125.690 119.914 -0.164 0.000 2.409 134 V HA 0.579 4.699 4.120 -0.000 0.000 0.290 134 V C -0.579 175.444 176.094 -0.119 0.000 1.017 134 V CA -0.676 61.530 62.300 -0.157 0.000 0.841 134 V CB 1.184 32.957 31.823 -0.083 0.000 1.003 134 V HN 0.835 nan 8.190 nan 0.000 0.426 135 L N 3.662 124.801 121.223 -0.141 0.000 2.334 135 L HA 0.599 4.939 4.340 -0.000 0.000 0.276 135 L C 0.033 176.942 176.870 0.064 0.000 1.014 135 L CA -0.447 54.380 54.840 -0.022 0.000 0.815 135 L CB 1.661 43.734 42.059 0.023 0.000 1.268 135 L HN 0.553 nan 8.230 nan 0.000 0.428 136 Q N 1.301 121.144 119.800 0.071 0.000 2.314 136 Q HA 0.536 4.876 4.340 -0.000 0.000 0.258 136 Q C -1.355 174.711 176.000 0.111 0.000 0.954 136 Q CA -0.213 55.646 55.803 0.093 0.000 0.890 136 Q CB 1.536 30.314 28.738 0.067 0.000 1.210 136 Q HN 0.509 nan 8.270 nan 0.000 0.410 137 V N 5.716 125.700 119.914 0.116 0.000 2.760 137 V HA 0.248 4.368 4.120 -0.000 0.000 0.309 137 V C -1.973 174.157 176.094 0.060 0.000 1.077 137 V CA -1.409 60.945 62.300 0.090 0.000 0.910 137 V CB 2.134 34.021 31.823 0.107 0.000 1.008 137 V HN 0.818 nan 8.190 nan 0.000 0.424 138 P HA 0.160 nan 4.420 nan 0.000 0.221 138 P C -0.088 177.228 177.300 0.026 0.000 1.150 138 P CA 0.910 64.029 63.100 0.032 0.000 0.800 138 P CB 0.402 32.114 31.700 0.019 0.000 0.787 139 A N -1.383 121.445 122.820 0.013 0.000 2.605 139 A HA 0.674 4.994 4.320 -0.000 0.000 0.294 139 A C -1.595 175.983 177.584 -0.010 0.000 1.062 139 A CA -0.538 51.503 52.037 0.007 0.000 0.682 139 A CB 0.506 19.507 19.000 0.002 0.000 1.278 139 A HN -0.030 nan 8.150 nan 0.000 0.410 140 L N 0.250 121.476 121.223 0.006 0.000 2.283 140 L HA 0.509 4.849 4.340 -0.000 0.000 0.259 140 L C -0.466 176.424 176.870 0.034 0.000 1.027 140 L CA -1.124 53.728 54.840 0.019 0.000 0.828 140 L CB 1.703 43.799 42.059 0.062 0.000 1.380 140 L HN 0.821 nan 8.230 nan 0.000 0.425 141 D N 0.608 121.046 120.400 0.063 0.000 2.493 141 D HA 0.054 4.694 4.640 -0.000 0.000 0.240 141 D C 0.540 176.778 176.300 -0.102 0.000 1.142 141 D CA 1.104 55.085 54.000 -0.032 0.000 0.872 141 D CB 0.645 41.391 40.800 -0.090 0.000 1.173 141 D HN 0.556 nan 8.370 nan 0.000 0.467 142 Q N 2.233 121.982 119.800 -0.084 0.000 2.376 142 Q HA -0.183 4.157 4.340 -0.000 0.000 0.187 142 Q C 0.900 176.876 176.000 -0.040 0.000 0.603 142 Q CA 1.390 57.140 55.803 -0.088 0.000 1.346 142 Q CB -1.514 27.115 28.738 -0.183 0.000 1.243 142 Q HN 1.066 nan 8.270 nan 0.000 0.930 143 G N 0.671 109.461 108.800 -0.015 0.000 2.221 143 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.265 143 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.265 143 G C -0.183 174.725 174.900 0.013 0.000 1.041 143 G CA 0.390 45.493 45.100 0.004 0.000 0.807 143 G HN 0.505 nan 8.290 nan 0.000 0.502 144 D N -0.631 119.791 120.400 0.037 0.000 2.363 144 D HA 0.310 4.950 4.640 -0.000 0.000 0.240 144 D C 2.190 178.492 176.300 0.003 0.000 1.236 144 D CA 0.202 54.233 54.000 0.051 0.000 0.927 144 D CB 0.498 41.414 40.800 0.193 0.000 1.150 144 D HN 0.433 nan 8.370 nan 0.000 0.458 145 I N -1.292 119.234 120.570 -0.073 0.000 3.030 145 I HA 0.316 4.486 4.170 -0.000 0.000 0.270 145 I C 0.559 176.566 176.117 -0.184 0.000 1.211 145 I CA 0.101 61.279 61.300 -0.203 0.000 1.479 145 I CB 0.238 37.925 38.000 -0.521 0.000 1.105 145 I HN 0.158 nan 8.210 nan 0.000 0.447 146 A N 0.848 123.603 122.820 -0.109 0.000 2.520 146 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 146 A C -1.086 176.435 177.584 -0.106 0.000 1.051 146 A CA -0.419 51.570 52.037 -0.080 0.000 0.690 146 A CB 1.649 20.594 19.000 -0.092 0.000 1.281 146 A HN 0.317 nan 8.150 nan 0.000 0.402 147 E N 1.132 121.273 120.200 -0.100 0.000 2.356 147 E HA 0.696 5.046 4.350 -0.000 0.000 0.275 147 E C -1.889 174.667 176.600 -0.073 0.000 0.904 147 E CA -0.527 55.732 56.400 -0.235 0.000 0.757 147 E CB 2.089 31.554 29.700 -0.392 0.000 1.232 147 E HN 0.680 nan 8.360 nan 0.000 0.442 148 I N 2.422 122.900 120.570 -0.154 0.000 2.608 148 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 148 I C -1.521 174.569 176.117 -0.045 0.000 1.049 148 I CA -0.756 60.465 61.300 -0.133 0.000 1.063 148 I CB 1.626 39.431 38.000 -0.325 0.000 1.248 148 I HN 0.479 nan 8.210 nan 0.000 0.424 149 D N 5.721 126.127 120.400 0.011 0.000 2.303 149 D HA 0.539 5.179 4.640 -0.000 0.000 0.236 149 D C -0.241 176.079 176.300 0.033 0.000 1.068 149 D CA 0.020 54.058 54.000 0.064 0.000 0.830 149 D CB 2.060 42.941 40.800 0.136 0.000 1.109 149 D HN 0.666 nan 8.370 nan 0.000 0.496 150 G N 0.787 109.656 108.800 0.115 0.000 2.461 150 G HA2 0.559 4.519 3.960 -0.000 0.000 0.323 150 G HA3 0.559 4.519 3.960 -0.000 0.000 0.323 150 G C -0.578 174.434 174.900 0.186 0.000 1.229 150 G CA -0.465 44.710 45.100 0.126 0.000 0.941 150 G HN 0.260 nan 8.290 nan 0.000 0.477 151 T N 1.501 115.998 114.554 -0.095 0.000 2.841 151 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 151 T C -1.151 173.409 174.700 -0.234 0.000 1.000 151 T CA -0.098 61.953 62.100 -0.082 0.000 0.977 151 T CB 1.040 69.816 68.868 -0.153 0.000 0.979 151 T HN 0.296 nan 8.240 nan 0.000 0.446 152 F N 1.332 121.247 119.950 -0.058 0.000 2.611 152 F HA 0.641 5.168 4.527 -0.000 0.000 0.324 152 F C -0.842 174.992 175.800 0.056 0.000 1.061 152 F CA -1.301 56.717 58.000 0.030 0.000 0.954 152 F CB 1.577 40.589 39.000 0.021 0.000 1.301 152 F HN 0.498 nan 8.300 nan 0.000 0.482 153 Y N 1.431 121.753 120.300 0.036 0.000 2.333 153 Y HA 0.713 5.263 4.550 -0.000 0.000 0.324 153 Y C -1.313 174.503 175.900 -0.140 0.000 1.033 153 Y CA -1.277 56.665 58.100 -0.264 0.000 1.224 153 Y CB 1.286 39.527 38.460 -0.365 0.000 1.120 153 Y HN 0.661 nan 8.280 nan 0.000 0.457 154 A N 7.831 130.362 122.820 -0.482 0.000 2.702 154 A HA 0.601 4.921 4.320 -0.000 0.000 0.305 154 A C -3.107 174.200 177.584 -0.461 0.000 1.213 154 A CA -1.621 50.176 52.037 -0.399 0.000 0.745 154 A CB 0.388 19.292 19.000 -0.160 0.000 1.161 154 A HN 0.488 nan 8.150 nan 0.000 0.445 155 P HA 0.350 nan 4.420 nan 0.000 0.266 155 P C 0.304 177.478 177.300 -0.209 0.000 1.215 155 P CA 0.427 63.284 63.100 -0.405 0.000 0.763 155 P CB 1.160 32.626 31.700 -0.390 0.000 0.806 156 A N 0.000 122.739 122.820 -0.134 0.000 2.254 156 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 156 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 156 A CB 0.000 18.968 19.000 -0.052 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486