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 1v7n_1_Z DATA FIRST_RESID 9 DATA SEQUENCE LRVLSKLLRD SHVLHSRLSQ cPEVHPLPTP VLLPAVDFSL GEWKTQMEET DATA SEQUENCE KAQDILGAVT LLLEGVMAAR GQLGPTcLSS LLGQLSGQVR LLLGALQSLL DATA SEQUENCE GTQLPPRGRT TAHKDPNAIF LSFQHLLRGK VRFLMLVG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.880 176.870 0.017 0.000 1.165 9 L CA 0.000 54.850 54.840 0.017 0.000 0.813 9 L CB 0.000 42.066 42.059 0.011 0.000 0.961 10 R N 0.650 121.158 120.500 0.014 0.000 2.387 10 R HA 0.185 4.525 4.340 -0.001 0.000 0.203 10 R C 0.983 177.296 176.300 0.022 0.000 1.121 10 R CA 1.212 57.320 56.100 0.014 0.000 1.129 10 R CB -1.985 28.321 30.300 0.009 0.000 0.905 10 R HN 0.411 nan 8.270 nan 0.000 0.477 11 V N -1.441 118.490 119.914 0.028 0.000 3.650 11 V HA 0.085 4.204 4.120 -0.001 0.000 0.271 11 V C 2.194 178.314 176.094 0.044 0.000 1.281 11 V CA 0.631 62.953 62.300 0.038 0.000 1.120 11 V CB -0.150 31.696 31.823 0.038 0.000 0.856 11 V HN 0.473 nan 8.190 nan 0.000 0.443 12 L N 0.654 121.898 121.223 0.034 0.000 2.093 12 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 12 L C 2.305 179.187 176.870 0.020 0.000 1.085 12 L CA 2.178 57.035 54.840 0.028 0.000 0.755 12 L CB -0.207 41.865 42.059 0.022 0.000 0.904 12 L HN 0.258 nan 8.230 nan 0.000 0.435 13 S N -0.096 115.616 115.700 0.020 0.000 2.341 13 S HA -0.028 4.442 4.470 -0.001 0.000 0.216 13 S C 2.252 176.870 174.600 0.030 0.000 1.034 13 S CA 1.070 59.279 58.200 0.016 0.000 0.964 13 S CB -0.648 62.557 63.200 0.008 0.000 0.882 13 S HN 0.552 nan 8.310 nan 0.000 0.469 14 K N 1.587 122.008 120.400 0.034 0.000 2.108 14 K HA -0.240 4.080 4.320 -0.001 0.000 0.219 14 K C 1.957 178.596 176.600 0.065 0.000 1.054 14 K CA 2.161 58.475 56.287 0.045 0.000 0.945 14 K CB -1.698 30.829 32.500 0.044 0.000 0.728 14 K HN 0.207 nan 8.250 nan 0.000 0.462 15 L N 0.158 121.425 121.223 0.074 0.000 1.961 15 L HA 0.014 4.353 4.340 -0.001 0.000 0.210 15 L C 2.645 179.565 176.870 0.083 0.000 1.072 15 L CA 1.942 56.844 54.840 0.104 0.000 0.749 15 L CB -0.655 41.470 42.059 0.111 0.000 0.889 15 L HN 0.549 nan 8.230 nan 0.000 0.432 16 L N -0.251 120.989 121.223 0.027 0.000 1.976 16 L HA -0.318 4.021 4.340 -0.001 0.000 0.223 16 L C 2.884 179.850 176.870 0.161 0.000 1.081 16 L CA 2.253 57.117 54.840 0.040 0.000 0.784 16 L CB -0.375 41.698 42.059 0.024 0.000 0.896 16 L HN 0.432 nan 8.230 nan 0.000 0.438 17 R N -1.480 119.083 120.500 0.105 0.000 2.173 17 R HA -0.067 4.272 4.340 -0.001 0.000 0.208 17 R C 1.696 178.070 176.300 0.123 0.000 1.035 17 R CA 0.914 57.074 56.100 0.100 0.000 1.004 17 R CB -0.946 29.355 30.300 0.001 0.000 0.917 17 R HN 0.370 nan 8.270 nan 0.000 0.462 18 D N 2.078 122.542 120.400 0.106 0.000 2.106 18 D HA -0.184 4.455 4.640 -0.001 0.000 0.191 18 D C 1.918 178.311 176.300 0.155 0.000 0.997 18 D CA 2.408 56.476 54.000 0.113 0.000 0.834 18 D CB 0.030 40.895 40.800 0.109 0.000 0.956 18 D HN 0.343 nan 8.370 nan 0.000 0.448 19 S N -0.731 115.086 115.700 0.196 0.000 2.402 19 S HA -0.169 4.301 4.470 -0.001 0.000 0.229 19 S C 1.975 176.704 174.600 0.215 0.000 1.021 19 S CA 0.885 59.234 58.200 0.249 0.000 0.974 19 S CB -0.525 62.858 63.200 0.306 0.000 0.800 19 S HN 0.378 nan 8.310 nan 0.000 0.484 20 H N 0.388 119.524 119.070 0.110 0.000 2.319 20 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 20 H C 2.311 177.666 175.328 0.046 0.000 1.092 20 H CA 1.866 57.974 56.048 0.099 0.000 1.302 20 H CB -0.401 29.397 29.762 0.060 0.000 1.373 20 H HN 0.314 nan 8.280 nan 0.000 0.497 21 V N 1.560 121.565 119.914 0.151 0.000 2.324 21 V HA -0.256 3.863 4.120 -0.001 0.000 0.250 21 V C 2.753 178.860 176.094 0.022 0.000 1.060 21 V CA 1.242 63.579 62.300 0.063 0.000 1.042 21 V CB -0.601 31.256 31.823 0.058 0.000 0.650 21 V HN 0.337 nan 8.190 nan 0.000 0.450 22 L N -0.453 120.812 121.223 0.070 0.000 1.961 22 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 22 L C 2.536 179.344 176.870 -0.102 0.000 1.072 22 L CA 2.700 57.579 54.840 0.065 0.000 0.749 22 L CB -1.097 41.090 42.059 0.213 0.000 0.889 22 L HN 0.534 nan 8.230 nan 0.000 0.432 23 H N -0.758 118.136 119.070 -0.293 0.000 2.319 23 H HA -0.170 4.385 4.556 -0.001 0.000 0.297 23 H C 2.237 177.327 175.328 -0.398 0.000 1.097 23 H CA 1.694 57.348 56.048 -0.656 0.000 1.285 23 H CB 0.402 29.885 29.762 -0.465 0.000 1.368 23 H HN 0.336 nan 8.280 nan 0.000 0.495 24 S N 0.837 116.303 115.700 -0.391 0.000 2.427 24 S HA -0.238 4.231 4.470 -0.001 0.000 0.231 24 S C 2.000 176.430 174.600 -0.283 0.000 1.045 24 S CA 1.457 59.462 58.200 -0.325 0.000 1.154 24 S CB -0.454 62.670 63.200 -0.127 0.000 1.093 24 S HN 0.472 nan 8.310 nan 0.000 0.422 25 R N 0.843 121.235 120.500 -0.180 0.000 2.350 25 R HA -0.172 4.168 4.340 -0.001 0.000 0.246 25 R C 2.161 178.367 176.300 -0.157 0.000 1.182 25 R CA 0.951 56.972 56.100 -0.132 0.000 1.030 25 R CB -0.755 29.502 30.300 -0.072 0.000 0.861 25 R HN 0.397 nan 8.270 nan 0.000 0.483 26 L N 0.882 121.953 121.223 -0.254 0.000 1.990 26 L HA -0.259 4.080 4.340 -0.001 0.000 0.213 26 L C 2.214 179.002 176.870 -0.137 0.000 1.072 26 L CA 2.606 57.320 54.840 -0.211 0.000 0.755 26 L CB -1.200 40.682 42.059 -0.296 0.000 0.889 26 L HN 0.209 nan 8.230 nan 0.000 0.432 27 S N -0.178 115.425 115.700 -0.162 0.000 2.425 27 S HA -0.459 4.010 4.470 -0.001 0.000 0.256 27 S C 1.835 176.387 174.600 -0.081 0.000 1.101 27 S CA 2.263 60.395 58.200 -0.113 0.000 1.188 27 S CB -1.423 61.706 63.200 -0.119 0.000 1.085 27 S HN 0.804 nan 8.310 nan 0.000 0.439 28 Q N 0.129 119.882 119.800 -0.077 0.000 2.437 28 Q HA 0.132 4.472 4.340 -0.001 0.000 0.210 28 Q C 0.423 176.397 176.000 -0.043 0.000 0.972 28 Q CA 0.416 56.187 55.803 -0.054 0.000 0.903 28 Q CB -0.470 28.239 28.738 -0.048 0.000 0.967 28 Q HN 0.569 nan 8.270 nan 0.000 0.486 29 c N 3.494 122.065 118.600 -0.047 0.000 2.499 29 c HA 0.276 4.846 4.570 -0.001 0.000 0.386 29 c C -1.487 172.573 174.090 -0.050 0.000 1.293 29 c CA -1.615 54.692 56.329 -0.037 0.000 1.884 29 c CB 0.010 42.505 42.510 -0.025 0.000 2.509 29 c HN 0.325 nan 8.230 nan 0.000 0.566 30 P HA 0.127 nan 4.420 nan 0.000 0.277 30 P C -0.317 176.919 177.300 -0.107 0.000 1.271 30 P CA -0.035 63.028 63.100 -0.061 0.000 0.795 30 P CB 0.265 31.944 31.700 -0.036 0.000 1.101 31 E N -1.307 118.796 120.200 -0.163 0.000 1.948 31 E HA -0.146 4.204 4.350 -0.001 0.000 0.176 31 E C -0.217 176.104 176.600 -0.466 0.000 1.347 31 E CA 0.129 56.288 56.400 -0.401 0.000 0.652 31 E CB -1.451 28.116 29.700 -0.221 0.000 1.039 31 E HN 0.197 nan 8.360 nan 0.000 0.304 32 V N 0.361 120.093 119.914 -0.305 0.000 2.415 32 V HA 0.147 4.266 4.120 -0.001 0.000 0.267 32 V C 0.282 176.219 176.094 -0.262 0.000 1.042 32 V CA -0.114 62.075 62.300 -0.185 0.000 1.000 32 V CB -0.002 31.782 31.823 -0.065 0.000 1.015 32 V HN 0.237 nan 8.190 nan 0.000 0.478 33 H N 5.350 124.439 119.070 0.031 0.000 2.472 33 H HA 0.553 5.108 4.556 -0.001 0.000 0.338 33 H C -2.180 173.168 175.328 0.032 0.000 1.133 33 H CA -1.837 54.227 56.048 0.027 0.000 1.216 33 H CB 1.508 31.282 29.762 0.020 0.000 1.497 33 H HN 0.518 nan 8.280 nan 0.000 0.500 34 P HA -0.070 nan 4.420 nan 0.000 0.269 34 P C -0.351 177.003 177.300 0.089 0.000 1.217 34 P CA -0.514 62.646 63.100 0.100 0.000 0.783 34 P CB 0.859 32.608 31.700 0.080 0.000 0.898 35 L N 3.811 125.075 121.223 0.068 0.000 2.578 35 L HA -0.023 4.317 4.340 -0.001 0.000 0.279 35 L C -0.860 176.033 176.870 0.038 0.000 1.227 35 L CA -1.011 53.860 54.840 0.051 0.000 0.900 35 L CB -1.137 40.946 42.059 0.040 0.000 1.144 35 L HN 0.379 nan 8.230 nan 0.000 0.496 36 P HA -0.111 nan 4.420 nan 0.000 0.213 36 P C 0.105 177.411 177.300 0.010 0.000 1.176 36 P CA 1.332 64.440 63.100 0.014 0.000 0.919 36 P CB -0.137 31.568 31.700 0.009 0.000 0.791 37 T N 0.021 114.581 114.554 0.010 0.000 2.867 37 T HA 0.454 4.803 4.350 -0.001 0.000 0.282 37 T C -2.612 172.094 174.700 0.011 0.000 1.000 37 T CA -2.090 60.014 62.100 0.006 0.000 1.042 37 T CB 0.938 69.807 68.868 0.002 0.000 0.973 37 T HN -0.104 nan 8.240 nan 0.000 0.465 38 P HA 0.301 nan 4.420 nan 0.000 0.269 38 P C -0.878 176.432 177.300 0.016 0.000 1.209 38 P CA -0.390 62.719 63.100 0.015 0.000 0.776 38 P CB 0.479 32.180 31.700 0.001 0.000 0.876 39 V N 3.295 123.227 119.914 0.030 0.000 2.769 39 V HA 0.380 4.500 4.120 -0.001 0.000 0.312 39 V C 0.103 176.221 176.094 0.040 0.000 1.061 39 V CA -0.805 61.507 62.300 0.019 0.000 0.931 39 V CB 1.831 33.658 31.823 0.006 0.000 1.010 39 V HN 0.320 nan 8.190 nan 0.000 0.433 40 L N 4.659 125.895 121.223 0.022 0.000 2.322 40 L HA 0.661 5.000 4.340 -0.001 0.000 0.279 40 L C -0.917 175.961 176.870 0.014 0.000 1.036 40 L CA -0.465 54.397 54.840 0.036 0.000 0.807 40 L CB 1.384 43.456 42.059 0.021 0.000 1.226 40 L HN 0.382 nan 8.230 nan 0.000 0.433 41 L N 3.303 124.543 121.223 0.029 0.000 2.401 41 L HA 0.488 4.828 4.340 -0.001 0.000 0.266 41 L C -2.420 174.444 176.870 -0.009 0.000 0.991 41 L CA -2.082 52.741 54.840 -0.028 0.000 0.818 41 L CB 2.254 44.240 42.059 -0.121 0.000 1.321 41 L HN 0.287 nan 8.230 nan 0.000 0.413 42 P HA -0.043 nan 4.420 nan 0.000 0.257 42 P C -0.609 176.687 177.300 -0.007 0.000 1.162 42 P CA 0.340 63.435 63.100 -0.008 0.000 0.762 42 P CB 0.491 32.187 31.700 -0.007 0.000 0.753 43 A N 3.985 126.806 122.820 0.003 0.000 2.257 43 A HA 0.462 4.782 4.320 -0.001 0.000 0.289 43 A C -0.206 177.369 177.584 -0.014 0.000 1.095 43 A CA -0.554 51.486 52.037 0.004 0.000 0.836 43 A CB 0.491 19.501 19.000 0.016 0.000 1.111 43 A HN 0.359 nan 8.150 nan 0.000 0.497 44 V N 1.336 121.190 119.914 -0.100 0.000 2.488 44 V HA 0.337 4.457 4.120 -0.001 0.000 0.277 44 V C -0.767 175.209 176.094 -0.196 0.000 1.046 44 V CA -0.144 61.974 62.300 -0.302 0.000 0.986 44 V CB 0.518 31.966 31.823 -0.624 0.000 0.989 44 V HN 0.851 nan 8.190 nan 0.000 0.475 45 D N 2.874 123.281 120.400 0.011 0.000 2.513 45 D HA 0.262 4.902 4.640 -0.001 0.000 0.295 45 D C -0.276 176.109 176.300 0.142 0.000 1.202 45 D CA -0.515 53.494 54.000 0.014 0.000 0.849 45 D CB 0.382 41.150 40.800 -0.053 0.000 1.116 45 D HN 0.225 nan 8.370 nan 0.000 0.502 46 F N 0.656 120.611 119.950 0.009 0.000 2.676 46 F HA 0.283 4.810 4.527 -0.001 0.000 0.300 46 F C 0.565 176.347 175.800 -0.031 0.000 1.160 46 F CA -0.727 57.275 58.000 0.003 0.000 1.401 46 F CB -0.060 38.939 39.000 -0.000 0.000 1.037 46 F HN 0.191 nan 8.300 nan 0.000 0.522 47 S N 0.985 116.761 115.700 0.128 0.000 2.395 47 S HA 0.410 4.880 4.470 -0.001 0.000 0.207 47 S C 0.030 174.622 174.600 -0.014 0.000 1.454 47 S CA -0.442 57.782 58.200 0.041 0.000 1.211 47 S CB -0.232 62.994 63.200 0.043 0.000 1.093 47 S HN 0.227 nan 8.310 nan 0.000 0.472 48 L N 3.176 124.337 121.223 -0.104 0.000 2.998 48 L HA 0.498 4.838 4.340 -0.001 0.000 0.234 48 L C 1.621 178.482 176.870 -0.014 0.000 1.350 48 L CA -0.603 54.142 54.840 -0.159 0.000 1.202 48 L CB -0.717 40.978 42.059 -0.607 0.000 1.583 48 L HN 0.619 nan 8.230 nan 0.000 0.456 49 G N 0.211 109.035 108.800 0.040 0.000 2.752 49 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.209 49 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.209 49 G C 0.878 175.845 174.900 0.112 0.000 1.392 49 G CA 0.772 45.916 45.100 0.073 0.000 0.873 49 G HN 0.464 nan 8.290 nan 0.000 0.586 50 E N -1.222 119.035 120.200 0.095 0.000 2.917 50 E HA -0.348 4.002 4.350 -0.001 0.000 0.214 50 E C 1.790 178.475 176.600 0.142 0.000 0.927 50 E CA 2.864 59.327 56.400 0.106 0.000 1.634 50 E CB -0.794 28.975 29.700 0.115 0.000 1.587 50 E HN 0.540 nan 8.360 nan 0.000 0.442 51 W N 1.304 122.580 121.300 -0.041 0.000 2.378 51 W HA -0.173 4.487 4.660 -0.001 0.000 0.313 51 W C 2.008 178.505 176.519 -0.037 0.000 1.197 51 W CA 1.763 59.076 57.345 -0.053 0.000 1.304 51 W CB -0.769 28.633 29.460 -0.097 0.000 1.148 51 W HN 0.067 nan 8.180 nan 0.000 0.494 52 K N 1.209 121.805 120.400 0.327 0.000 2.228 52 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 52 K C 1.817 178.466 176.600 0.081 0.000 1.045 52 K CA 2.473 58.918 56.287 0.262 0.000 0.931 52 K CB -1.207 31.515 32.500 0.369 0.000 0.727 52 K HN 0.285 nan 8.250 nan 0.000 0.458 53 T N -1.900 112.677 114.554 0.039 0.000 3.272 53 T HA 0.154 4.503 4.350 -0.001 0.000 0.250 53 T C 0.641 175.307 174.700 -0.057 0.000 1.082 53 T CA -0.313 61.790 62.100 0.005 0.000 0.968 53 T CB 0.006 68.888 68.868 0.024 0.000 1.015 53 T HN 0.169 nan 8.240 nan 0.000 0.563 54 Q N 0.196 119.908 119.800 -0.146 0.000 2.179 54 Q HA 0.607 4.947 4.340 -0.001 0.000 0.174 54 Q C -0.643 175.263 176.000 -0.156 0.000 1.044 54 Q CA -0.857 54.828 55.803 -0.197 0.000 1.105 54 Q CB 0.546 29.060 28.738 -0.372 0.000 1.213 54 Q HN 0.293 nan 8.270 nan 0.000 0.574 55 M N 0.786 120.290 119.600 -0.159 0.000 2.363 55 M HA 0.067 4.547 4.480 -0.001 0.000 0.343 55 M C 0.517 176.733 176.300 -0.139 0.000 1.165 55 M CA 0.001 55.231 55.300 -0.115 0.000 1.046 55 M CB 1.314 33.864 32.600 -0.084 0.000 1.648 55 M HN 0.481 nan 8.290 nan 0.000 0.452 56 E N 1.458 121.602 120.200 -0.093 0.000 2.094 56 E HA -0.284 4.065 4.350 -0.001 0.000 0.232 56 E C 1.302 177.851 176.600 -0.086 0.000 1.055 56 E CA 2.356 58.710 56.400 -0.076 0.000 0.923 56 E CB -0.243 29.436 29.700 -0.036 0.000 0.815 56 E HN 0.804 nan 8.360 nan 0.000 0.502 57 E N -0.992 119.172 120.200 -0.061 0.000 2.164 57 E HA -0.312 4.037 4.350 -0.001 0.000 0.233 57 E C 2.036 178.585 176.600 -0.085 0.000 1.073 57 E CA 2.759 59.127 56.400 -0.054 0.000 0.941 57 E CB -0.377 29.298 29.700 -0.042 0.000 0.820 57 E HN 0.320 nan 8.360 nan 0.000 0.486 58 T N 0.466 114.947 114.554 -0.120 0.000 2.624 58 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 58 T C 1.740 176.283 174.700 -0.262 0.000 1.041 58 T CA 1.844 63.848 62.100 -0.161 0.000 1.159 58 T CB -0.222 68.540 68.868 -0.177 0.000 0.863 58 T HN 0.172 nan 8.240 nan 0.000 0.434 59 K N 0.781 120.935 120.400 -0.410 0.000 2.057 59 K HA 0.023 4.343 4.320 -0.001 0.000 0.207 59 K C 2.715 179.197 176.600 -0.198 0.000 1.049 59 K CA 1.115 56.977 56.287 -0.708 0.000 0.931 59 K CB -0.319 31.758 32.500 -0.705 0.000 0.714 59 K HN 0.304 nan 8.250 nan 0.000 0.440 60 A N 1.448 124.222 122.820 -0.077 0.000 1.865 60 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 60 A C 2.119 179.734 177.584 0.052 0.000 1.191 60 A CA 1.587 53.642 52.037 0.031 0.000 0.623 60 A CB -0.693 18.314 19.000 0.013 0.000 0.826 60 A HN 0.314 nan 8.150 nan 0.000 0.444 61 Q N -0.522 119.282 119.800 0.007 0.000 2.012 61 Q HA -0.322 4.018 4.340 -0.001 0.000 0.211 61 Q C 1.812 177.858 176.000 0.076 0.000 1.009 61 Q CA 2.383 58.201 55.803 0.025 0.000 0.866 61 Q CB -0.369 28.366 28.738 -0.005 0.000 0.945 61 Q HN 0.712 nan 8.270 nan 0.000 0.414 62 D N -0.207 120.260 120.400 0.111 0.000 2.154 62 D HA -0.232 4.408 4.640 -0.001 0.000 0.190 62 D C 1.723 178.149 176.300 0.211 0.000 1.003 62 D CA 1.870 56.000 54.000 0.217 0.000 0.849 62 D CB -0.206 40.896 40.800 0.503 0.000 0.942 62 D HN 0.298 nan 8.370 nan 0.000 0.446 63 I N -0.149 120.579 120.570 0.262 0.000 2.151 63 I HA -0.257 3.913 4.170 -0.001 0.000 0.243 63 I C 2.351 178.536 176.117 0.114 0.000 1.080 63 I CA 0.628 62.041 61.300 0.190 0.000 1.339 63 I CB -0.429 37.698 38.000 0.212 0.000 1.039 63 I HN 0.106 nan 8.210 nan 0.000 0.409 64 L N 1.796 123.075 121.223 0.094 0.000 1.989 64 L HA -0.124 4.216 4.340 -0.001 0.000 0.211 64 L C 2.471 179.373 176.870 0.055 0.000 1.071 64 L CA 2.422 57.299 54.840 0.063 0.000 0.749 64 L CB -1.434 40.654 42.059 0.047 0.000 0.890 64 L HN 0.240 nan 8.230 nan 0.000 0.431 65 G N -1.156 107.681 108.800 0.062 0.000 2.661 65 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.224 65 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.224 65 G C 1.437 176.366 174.900 0.048 0.000 1.114 65 G CA 1.390 46.523 45.100 0.056 0.000 0.751 65 G HN 0.751 nan 8.290 nan 0.000 0.609 66 A N -0.708 122.145 122.820 0.054 0.000 1.942 66 A HA 0.404 4.724 4.320 -0.001 0.000 0.209 66 A C 2.508 180.107 177.584 0.025 0.000 1.214 66 A CA 1.173 53.230 52.037 0.033 0.000 0.686 66 A CB -0.154 18.860 19.000 0.023 0.000 0.871 66 A HN 0.263 nan 8.150 nan 0.000 0.460 67 V N 0.656 120.594 119.914 0.040 0.000 2.332 67 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 67 V C 2.935 179.026 176.094 -0.006 0.000 1.055 67 V CA 2.603 64.924 62.300 0.035 0.000 1.038 67 V CB -1.449 30.407 31.823 0.055 0.000 0.651 67 V HN 0.759 nan 8.190 nan 0.000 0.450 68 T N -0.994 113.560 114.554 0.001 0.000 2.857 68 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 68 T C 1.955 176.642 174.700 -0.022 0.000 1.048 68 T CA 1.544 63.636 62.100 -0.014 0.000 1.139 68 T CB -0.274 68.593 68.868 -0.002 0.000 0.874 68 T HN 0.345 nan 8.240 nan 0.000 0.455 69 L N 0.292 121.509 121.223 -0.011 0.000 1.997 69 L HA -0.079 4.261 4.340 -0.001 0.000 0.216 69 L C 2.734 179.581 176.870 -0.038 0.000 1.074 69 L CA 1.829 56.659 54.840 -0.017 0.000 0.763 69 L CB -0.500 41.555 42.059 -0.006 0.000 0.890 69 L HN 0.365 nan 8.230 nan 0.000 0.434 70 L N -0.595 120.601 121.223 -0.045 0.000 1.989 70 L HA -0.304 4.035 4.340 -0.001 0.000 0.211 70 L C 2.571 179.367 176.870 -0.124 0.000 1.071 70 L CA 1.919 56.709 54.840 -0.084 0.000 0.749 70 L CB -0.426 41.582 42.059 -0.084 0.000 0.890 70 L HN 0.394 nan 8.230 nan 0.000 0.431 71 L N -0.063 121.088 121.223 -0.120 0.000 2.021 71 L HA -0.344 3.996 4.340 -0.001 0.000 0.215 71 L C 2.524 179.335 176.870 -0.100 0.000 1.074 71 L CA 1.908 56.671 54.840 -0.128 0.000 0.760 71 L CB -0.196 41.804 42.059 -0.098 0.000 0.889 71 L HN 0.393 nan 8.230 nan 0.000 0.433 72 E N -0.916 119.241 120.200 -0.071 0.000 2.051 72 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 72 E C 1.991 178.555 176.600 -0.061 0.000 0.991 72 E CA 1.088 57.455 56.400 -0.055 0.000 0.799 72 E CB -0.292 29.385 29.700 -0.038 0.000 0.748 72 E HN 0.645 nan 8.360 nan 0.000 0.449 73 G N 0.542 109.303 108.800 -0.066 0.000 2.459 73 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 73 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 73 G C 1.670 176.516 174.900 -0.090 0.000 1.183 73 G CA 1.168 46.228 45.100 -0.067 0.000 0.776 73 G HN 0.210 nan 8.290 nan 0.000 0.552 74 V N 1.243 121.077 119.914 -0.132 0.000 2.250 74 V HA -0.306 3.814 4.120 -0.001 0.000 0.253 74 V C 2.993 179.018 176.094 -0.116 0.000 1.065 74 V CA 2.289 64.489 62.300 -0.168 0.000 1.039 74 V CB -0.436 31.253 31.823 -0.223 0.000 0.647 74 V HN 0.310 nan 8.190 nan 0.000 0.446 75 M N -0.616 118.927 119.600 -0.095 0.000 2.132 75 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 75 M C 2.501 178.772 176.300 -0.049 0.000 1.065 75 M CA 2.079 57.340 55.300 -0.066 0.000 1.122 75 M CB -1.574 30.990 32.600 -0.060 0.000 1.365 75 M HN 0.430 nan 8.290 nan 0.000 0.411 76 A N 0.449 123.240 122.820 -0.048 0.000 1.971 76 A HA -0.165 4.154 4.320 -0.001 0.000 0.222 76 A C 2.386 179.952 177.584 -0.030 0.000 1.182 76 A CA 2.665 54.681 52.037 -0.034 0.000 0.649 76 A CB -0.849 18.132 19.000 -0.032 0.000 0.818 76 A HN 0.531 nan 8.150 nan 0.000 0.458 77 A N -1.047 121.748 122.820 -0.041 0.000 1.887 77 A HA 0.071 4.391 4.320 -0.001 0.000 0.212 77 A C 2.147 179.716 177.584 -0.024 0.000 1.198 77 A CA 1.121 53.139 52.037 -0.031 0.000 0.628 77 A CB -0.392 18.581 19.000 -0.045 0.000 0.847 77 A HN 0.505 nan 8.150 nan 0.000 0.449 78 R N 0.089 120.567 120.500 -0.037 0.000 2.341 78 R HA -0.065 4.274 4.340 -0.001 0.000 0.213 78 R C 1.817 178.107 176.300 -0.015 0.000 1.082 78 R CA 1.171 57.256 56.100 -0.024 0.000 1.017 78 R CB -0.463 29.817 30.300 -0.034 0.000 0.860 78 R HN 0.459 nan 8.270 nan 0.000 0.473 79 G N 0.290 109.079 108.800 -0.018 0.000 2.424 79 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.214 79 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.214 79 G C 1.148 176.045 174.900 -0.004 0.000 1.202 79 G CA 0.328 45.421 45.100 -0.012 0.000 0.793 79 G HN 0.330 nan 8.290 nan 0.000 0.534 80 Q N -0.170 119.628 119.800 -0.003 0.000 1.985 80 Q HA -0.060 4.279 4.340 -0.001 0.000 0.207 80 Q C 1.480 177.486 176.000 0.010 0.000 0.996 80 Q CA 1.544 57.350 55.803 0.004 0.000 0.851 80 Q CB -0.413 28.330 28.738 0.008 0.000 0.921 80 Q HN 0.577 nan 8.270 nan 0.000 0.418 81 L N -3.115 118.118 121.223 0.015 0.000 2.431 81 L HA 0.613 4.953 4.340 -0.001 0.000 0.260 81 L C 0.918 177.800 176.870 0.019 0.000 1.098 81 L CA -0.433 54.421 54.840 0.023 0.000 0.800 81 L CB 0.378 42.460 42.059 0.038 0.000 1.210 81 L HN 0.057 nan 8.230 nan 0.000 0.465 82 G N -0.109 108.705 108.800 0.022 0.000 2.792 82 G HA2 0.195 4.155 3.960 -0.001 0.000 0.147 82 G HA3 0.195 4.155 3.960 -0.001 0.000 0.147 82 G C -1.566 173.344 174.900 0.016 0.000 1.838 82 G CA 0.494 45.605 45.100 0.017 0.000 0.980 82 G HN 0.764 nan 8.290 nan 0.000 0.436 83 P HA 0.206 nan 4.420 nan 0.000 0.272 83 P C 0.210 177.522 177.300 0.019 0.000 1.408 83 P CA 0.142 63.251 63.100 0.016 0.000 0.996 83 P CB 0.357 32.065 31.700 0.014 0.000 1.481 84 T N -2.993 111.576 114.554 0.024 0.000 2.810 84 T HA 0.124 4.474 4.350 -0.001 0.000 0.277 84 T C 1.412 176.129 174.700 0.029 0.000 0.973 84 T CA -0.505 61.611 62.100 0.026 0.000 0.949 84 T CB 0.246 69.133 68.868 0.032 0.000 1.075 84 T HN -0.023 nan 8.240 nan 0.000 0.537 85 c N -0.167 118.447 118.600 0.024 0.000 2.363 85 c HA -0.129 4.441 4.570 -0.001 0.000 0.274 85 c C 2.607 176.722 174.090 0.041 0.000 1.183 85 c CA 1.132 57.474 56.329 0.023 0.000 1.771 85 c CB -1.660 40.855 42.510 0.009 0.000 2.059 85 c HN 0.822 nan 8.230 nan 0.000 0.455 86 L N 0.044 121.295 121.223 0.046 0.000 1.944 86 L HA -0.191 4.148 4.340 -0.001 0.000 0.218 86 L C 2.820 179.742 176.870 0.086 0.000 1.075 86 L CA 2.373 57.261 54.840 0.080 0.000 0.767 86 L CB -0.901 41.200 42.059 0.071 0.000 0.890 86 L HN 0.449 nan 8.230 nan 0.000 0.434 87 S N -0.411 115.322 115.700 0.056 0.000 2.377 87 S HA -0.301 4.169 4.470 -0.001 0.000 0.224 87 S C 2.130 176.755 174.600 0.042 0.000 1.042 87 S CA 2.230 60.453 58.200 0.039 0.000 1.086 87 S CB -0.503 62.713 63.200 0.027 0.000 0.995 87 S HN 0.779 nan 8.310 nan 0.000 0.428 88 S N 1.169 116.893 115.700 0.039 0.000 2.400 88 S HA -0.179 4.291 4.470 -0.001 0.000 0.234 88 S C 1.813 176.447 174.600 0.055 0.000 1.049 88 S CA 1.758 59.980 58.200 0.037 0.000 1.039 88 S CB -0.791 62.427 63.200 0.031 0.000 0.856 88 S HN 0.497 nan 8.310 nan 0.000 0.465 89 L N 0.379 121.655 121.223 0.087 0.000 2.049 89 L HA 0.115 4.454 4.340 -0.001 0.000 0.203 89 L C 2.767 179.736 176.870 0.165 0.000 1.074 89 L CA 0.944 55.873 54.840 0.149 0.000 0.749 89 L CB -0.525 41.653 42.059 0.199 0.000 0.907 89 L HN 0.293 nan 8.230 nan 0.000 0.439 90 L N -0.223 121.074 121.223 0.123 0.000 2.089 90 L HA -0.239 4.100 4.340 -0.001 0.000 0.213 90 L C 2.489 179.324 176.870 -0.058 0.000 1.079 90 L CA 1.525 56.351 54.840 -0.023 0.000 0.758 90 L CB -1.385 40.641 42.059 -0.054 0.000 0.891 90 L HN 0.414 nan 8.230 nan 0.000 0.433 91 G N -0.908 107.884 108.800 -0.013 0.000 2.806 91 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.214 91 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.214 91 G C 1.241 176.133 174.900 -0.013 0.000 1.331 91 G CA 0.819 45.907 45.100 -0.020 0.000 0.807 91 G HN 0.346 nan 8.290 nan 0.000 0.644 92 Q N -0.653 119.165 119.800 0.030 0.000 2.250 92 Q HA -0.217 4.122 4.340 -0.001 0.000 0.215 92 Q C 2.443 178.473 176.000 0.051 0.000 1.002 92 Q CA 1.454 57.288 55.803 0.052 0.000 0.910 92 Q CB -0.269 28.520 28.738 0.086 0.000 0.939 92 Q HN 0.499 nan 8.270 nan 0.000 0.416 93 L N -0.047 121.202 121.223 0.043 0.000 1.937 93 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 93 L C 2.480 179.219 176.870 -0.218 0.000 1.077 93 L CA 2.270 57.070 54.840 -0.067 0.000 0.758 93 L CB -1.256 40.616 42.059 -0.311 0.000 0.888 93 L HN 0.447 nan 8.230 nan 0.000 0.433 94 S N -0.025 115.533 115.700 -0.235 0.000 2.445 94 S HA -0.346 4.124 4.470 -0.001 0.000 0.293 94 S C 2.021 176.521 174.600 -0.167 0.000 1.163 94 S CA 2.653 60.729 58.200 -0.207 0.000 1.287 94 S CB -1.824 61.298 63.200 -0.130 0.000 1.234 94 S HN 0.683 nan 8.310 nan 0.000 0.446 95 G N 1.311 110.055 108.800 -0.093 0.000 2.649 95 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.220 95 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.220 95 G C 1.547 176.413 174.900 -0.057 0.000 1.189 95 G CA 1.360 46.429 45.100 -0.051 0.000 0.777 95 G HN 0.813 nan 8.290 nan 0.000 0.602 96 Q N -0.130 119.637 119.800 -0.055 0.000 2.119 96 Q HA -0.020 4.320 4.340 -0.001 0.000 0.201 96 Q C 2.830 178.789 176.000 -0.069 0.000 0.972 96 Q CA 1.265 57.073 55.803 0.008 0.000 0.847 96 Q CB -0.369 28.453 28.738 0.140 0.000 0.903 96 Q HN 0.392 nan 8.270 nan 0.000 0.433 97 V N 1.623 121.304 119.914 -0.388 0.000 2.277 97 V HA -0.346 3.774 4.120 -0.001 0.000 0.253 97 V C 2.061 178.083 176.094 -0.120 0.000 1.067 97 V CA 2.361 64.388 62.300 -0.454 0.000 1.047 97 V CB -0.687 30.846 31.823 -0.484 0.000 0.649 97 V HN 0.362 nan 8.190 nan 0.000 0.447 98 R N -0.379 120.064 120.500 -0.094 0.000 2.236 98 R HA 0.124 4.464 4.340 -0.001 0.000 0.208 98 R C 2.112 178.413 176.300 0.001 0.000 1.036 98 R CA 0.551 56.626 56.100 -0.042 0.000 1.001 98 R CB -0.241 30.032 30.300 -0.047 0.000 0.896 98 R HN 0.418 nan 8.270 nan 0.000 0.464 99 L N 0.520 121.756 121.223 0.023 0.000 2.141 99 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 99 L C 2.337 179.247 176.870 0.066 0.000 1.094 99 L CA 1.180 56.049 54.840 0.048 0.000 0.763 99 L CB -0.580 41.519 42.059 0.067 0.000 0.908 99 L HN 0.293 nan 8.230 nan 0.000 0.437 100 L N -0.413 120.865 121.223 0.092 0.000 2.017 100 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 100 L C 2.634 179.545 176.870 0.068 0.000 1.073 100 L CA 1.161 56.067 54.840 0.110 0.000 0.745 100 L CB -0.188 41.977 42.059 0.176 0.000 0.894 100 L HN 0.254 nan 8.230 nan 0.000 0.432 101 L N 0.034 121.281 121.223 0.040 0.000 1.943 101 L HA -0.119 4.220 4.340 -0.001 0.000 0.215 101 L C 2.404 179.289 176.870 0.025 0.000 1.074 101 L CA 2.288 57.142 54.840 0.022 0.000 0.759 101 L CB -1.553 40.504 42.059 -0.002 0.000 0.888 101 L HN 0.237 nan 8.230 nan 0.000 0.433 102 G N -0.876 107.937 108.800 0.021 0.000 2.812 102 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.218 102 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.218 102 G C 1.604 176.520 174.900 0.028 0.000 1.287 102 G CA 2.129 47.241 45.100 0.021 0.000 0.796 102 G HN 0.746 nan 8.290 nan 0.000 0.649 103 A N 0.109 122.951 122.820 0.036 0.000 1.903 103 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 103 A C 2.576 180.183 177.584 0.038 0.000 1.191 103 A CA 2.069 54.129 52.037 0.038 0.000 0.638 103 A CB -0.540 18.488 19.000 0.047 0.000 0.823 103 A HN 0.412 nan 8.150 nan 0.000 0.451 104 L N -1.832 119.418 121.223 0.044 0.000 2.007 104 L HA -0.186 4.154 4.340 -0.001 0.000 0.205 104 L C 2.765 179.654 176.870 0.032 0.000 1.073 104 L CA 1.704 56.571 54.840 0.044 0.000 0.744 104 L CB -0.699 41.393 42.059 0.056 0.000 0.898 104 L HN 0.479 nan 8.230 nan 0.000 0.435 105 Q N -0.473 119.344 119.800 0.029 0.000 2.045 105 Q HA -0.358 3.982 4.340 -0.001 0.000 0.215 105 Q C 2.428 178.438 176.000 0.017 0.000 1.026 105 Q CA 2.978 58.793 55.803 0.020 0.000 0.885 105 Q CB -0.380 28.368 28.738 0.016 0.000 0.984 105 Q HN 0.393 nan 8.270 nan 0.000 0.414 106 S N -0.495 115.216 115.700 0.018 0.000 2.353 106 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 106 S C 1.767 176.376 174.600 0.015 0.000 1.035 106 S CA 1.348 59.557 58.200 0.015 0.000 1.025 106 S CB -0.523 62.687 63.200 0.016 0.000 0.902 106 S HN 0.530 nan 8.310 nan 0.000 0.440 107 L N 0.251 121.485 121.223 0.019 0.000 2.189 107 L HA -0.034 4.306 4.340 -0.001 0.000 0.214 107 L C 1.606 178.483 176.870 0.012 0.000 1.097 107 L CA 1.539 56.390 54.840 0.017 0.000 0.764 107 L CB -0.101 41.972 42.059 0.023 0.000 0.900 107 L HN 0.424 nan 8.230 nan 0.000 0.436 108 L N -1.473 119.757 121.223 0.013 0.000 2.817 108 L HA 0.257 4.596 4.340 -0.001 0.000 0.248 108 L C 1.327 178.201 176.870 0.006 0.000 1.133 108 L CA 0.604 55.449 54.840 0.009 0.000 0.935 108 L CB 0.424 42.490 42.059 0.012 0.000 1.266 108 L HN 0.436 nan 8.230 nan 0.000 0.535 109 G N 0.691 109.495 108.800 0.008 0.000 2.159 109 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.256 109 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.256 109 G C 0.317 175.220 174.900 0.005 0.000 0.977 109 G CA 0.506 45.609 45.100 0.006 0.000 0.652 109 G HN 0.347 nan 8.290 nan 0.000 0.531 110 T N -0.752 113.806 114.554 0.006 0.000 4.063 110 T HA 0.354 4.703 4.350 -0.001 0.000 0.430 110 T C -0.132 174.572 174.700 0.007 0.000 1.293 110 T CA 0.127 62.230 62.100 0.005 0.000 1.109 110 T CB 0.634 69.505 68.868 0.004 0.000 1.320 110 T HN 0.511 nan 8.240 nan 0.000 0.456 111 Q N 1.853 121.657 119.800 0.006 0.000 2.523 111 Q HA 0.397 4.737 4.340 -0.001 0.000 0.283 111 Q C -0.703 175.302 176.000 0.007 0.000 1.140 111 Q CA 0.060 55.867 55.803 0.007 0.000 0.981 111 Q CB 0.373 29.113 28.738 0.004 0.000 1.310 111 Q HN 0.488 nan 8.270 nan 0.000 0.483 112 L N 1.063 122.291 121.223 0.009 0.000 2.479 112 L HA 0.530 4.870 4.340 -0.001 0.000 0.255 112 L C -2.481 174.394 176.870 0.009 0.000 1.026 112 L CA -1.905 52.941 54.840 0.010 0.000 0.842 112 L CB 1.884 43.952 42.059 0.015 0.000 1.444 112 L HN 0.517 nan 8.230 nan 0.000 0.409 113 P HA 0.418 nan 4.420 nan 0.000 0.294 113 P C -2.659 174.647 177.300 0.010 0.000 1.294 113 P CA -1.679 61.426 63.100 0.007 0.000 0.827 113 P CB 0.227 31.931 31.700 0.006 0.000 0.992 114 P HA -0.057 nan 4.420 nan 0.000 0.253 114 P C -0.250 177.057 177.300 0.012 0.000 1.170 114 P CA 0.707 63.811 63.100 0.007 0.000 0.806 114 P CB 0.341 32.041 31.700 -0.001 0.000 0.775 115 R N 2.414 122.926 120.500 0.020 0.000 2.837 115 R HA 0.754 5.094 4.340 -0.001 0.000 0.271 115 R C -0.760 175.557 176.300 0.028 0.000 0.993 115 R CA -0.382 55.732 56.100 0.023 0.000 0.931 115 R CB 1.850 32.166 30.300 0.026 0.000 1.206 115 R HN 0.566 nan 8.270 nan 0.000 0.474 116 G N 2.059 110.874 108.800 0.026 0.000 2.697 116 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.684 116 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.684 116 G C -1.214 173.697 174.900 0.018 0.000 1.274 116 G CA -0.928 44.189 45.100 0.029 0.000 0.806 116 G HN 0.729 nan 8.290 nan 0.000 0.644 117 R N 0.681 121.192 120.500 0.017 0.000 2.478 117 R HA 0.100 4.439 4.340 -0.001 0.000 0.277 117 R C 0.922 177.228 176.300 0.010 0.000 0.913 117 R CA 1.500 57.607 56.100 0.011 0.000 1.125 117 R CB -0.486 29.817 30.300 0.006 0.000 0.863 117 R HN 0.796 nan 8.270 nan 0.000 0.426 118 T N -0.974 113.587 114.554 0.013 0.000 2.807 118 T HA 0.665 5.015 4.350 -0.001 0.000 0.277 118 T C 0.049 174.771 174.700 0.036 0.000 1.006 118 T CA -0.858 61.256 62.100 0.024 0.000 1.006 118 T CB 2.118 70.999 68.868 0.022 0.000 1.274 118 T HN 0.680 nan 8.240 nan 0.000 0.569 119 T N -2.357 112.246 114.554 0.083 0.000 2.956 119 T HA 0.703 5.053 4.350 -0.001 0.000 0.312 119 T C -0.312 174.449 174.700 0.101 0.000 1.151 119 T CA -0.787 61.349 62.100 0.061 0.000 1.024 119 T CB 1.159 70.046 68.868 0.031 0.000 1.140 119 T HN 1.080 nan 8.240 nan 0.000 0.473 120 A N 3.060 125.856 122.820 -0.040 0.000 2.546 120 A HA 0.472 4.792 4.320 -0.001 0.000 0.243 120 A C 0.111 177.566 177.584 -0.214 0.000 1.063 120 A CA 0.207 52.209 52.037 -0.059 0.000 0.757 120 A CB -0.419 18.528 19.000 -0.088 0.000 0.991 120 A HN 0.905 nan 8.150 nan 0.000 0.503 121 H N 1.136 120.192 119.070 -0.022 0.000 2.928 121 H HA 0.383 4.939 4.556 -0.000 0.000 0.371 121 H C -0.141 175.180 175.328 -0.011 0.000 1.186 121 H CA -0.715 55.322 56.048 -0.018 0.000 1.134 121 H CB 2.147 31.895 29.762 -0.024 0.000 1.824 121 H HN 0.782 nan 8.280 nan 0.000 0.554 122 K N 0.320 120.793 120.400 0.121 0.000 2.440 122 K HA 0.040 4.359 4.320 -0.001 0.000 0.207 122 K C -0.543 176.105 176.600 0.081 0.000 1.112 122 K CA 0.083 56.412 56.287 0.071 0.000 1.036 122 K CB 0.865 33.386 32.500 0.035 0.000 0.935 122 K HN 0.360 nan 8.250 nan 0.000 0.564 123 D N 0.960 121.423 120.400 0.105 0.000 2.414 123 D HA 0.170 4.810 4.640 -0.001 0.000 0.232 123 D C -1.979 174.373 176.300 0.088 0.000 1.070 123 D CA -2.485 51.572 54.000 0.095 0.000 0.839 123 D CB 1.814 42.676 40.800 0.104 0.000 1.079 123 D HN -0.213 nan 8.370 nan 0.000 0.521 124 P HA -0.208 nan 4.420 nan 0.000 0.218 124 P C 1.087 178.489 177.300 0.170 0.000 1.150 124 P CA 0.900 64.064 63.100 0.106 0.000 0.841 124 P CB 0.358 32.142 31.700 0.140 0.000 0.784 125 N N -0.020 118.779 118.700 0.164 0.000 2.043 125 N HA -0.165 4.575 4.740 -0.001 0.000 0.193 125 N C 1.706 177.261 175.510 0.075 0.000 1.037 125 N CA 1.795 54.951 53.050 0.176 0.000 0.851 125 N CB -1.121 37.445 38.487 0.132 0.000 1.027 125 N HN -0.010 nan 8.380 nan 0.000 0.422 126 A N 1.027 123.851 122.820 0.006 0.000 2.093 126 A HA -0.175 4.145 4.320 -0.001 0.000 0.222 126 A C 2.209 179.641 177.584 -0.253 0.000 1.162 126 A CA 1.625 53.573 52.037 -0.147 0.000 0.655 126 A CB -1.011 17.893 19.000 -0.159 0.000 0.805 126 A HN 0.640 nan 8.150 nan 0.000 0.461 127 I N -4.831 115.638 120.570 -0.167 0.000 2.400 127 I HA -0.032 4.138 4.170 -0.001 0.000 0.248 127 I C 2.160 178.167 176.117 -0.183 0.000 1.109 127 I CA 1.092 62.265 61.300 -0.212 0.000 1.425 127 I CB -0.482 37.363 38.000 -0.258 0.000 1.094 127 I HN 0.139 nan 8.210 nan 0.000 0.425 128 F N 1.273 121.148 119.950 -0.125 0.000 2.046 128 F HA -0.200 4.327 4.527 -0.001 0.000 0.297 128 F C 2.451 178.160 175.800 -0.153 0.000 1.123 128 F CA 1.456 59.382 58.000 -0.123 0.000 1.199 128 F CB -0.926 37.876 39.000 -0.330 0.000 0.972 128 F HN 0.012 nan 8.300 nan 0.000 0.474 129 L N 0.404 121.571 121.223 -0.093 0.000 2.125 129 L HA -0.417 3.922 4.340 -0.001 0.000 0.234 129 L C 2.744 179.587 176.870 -0.045 0.000 1.110 129 L CA 2.680 57.454 54.840 -0.111 0.000 0.832 129 L CB -1.912 40.067 42.059 -0.132 0.000 0.922 129 L HN 0.441 nan 8.230 nan 0.000 0.449 130 S N -1.446 114.222 115.700 -0.054 0.000 2.371 130 S HA -0.197 4.273 4.470 -0.001 0.000 0.224 130 S C 2.065 176.716 174.600 0.085 0.000 1.029 130 S CA 0.927 59.119 58.200 -0.014 0.000 0.978 130 S CB -0.850 62.295 63.200 -0.091 0.000 0.833 130 S HN 0.325 nan 8.310 nan 0.000 0.466 131 F N 2.949 122.846 119.950 -0.088 0.000 2.087 131 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 131 F C 2.468 178.256 175.800 -0.021 0.000 1.100 131 F CA 2.089 60.051 58.000 -0.063 0.000 1.226 131 F CB -1.046 37.907 39.000 -0.078 0.000 0.983 131 F HN 0.335 nan 8.300 nan 0.000 0.479 132 Q N -1.606 118.084 119.800 -0.183 0.000 2.123 132 Q HA -0.202 4.137 4.340 -0.001 0.000 0.199 132 Q C 2.308 178.253 176.000 -0.090 0.000 0.966 132 Q CA 1.307 56.959 55.803 -0.253 0.000 0.845 132 Q CB -0.682 27.985 28.738 -0.120 0.000 0.907 132 Q HN 0.610 nan 8.270 nan 0.000 0.439 133 H N 0.798 119.811 119.070 -0.096 0.000 2.489 133 H HA -0.089 4.467 4.556 -0.001 0.000 0.295 133 H C 1.826 177.118 175.328 -0.060 0.000 1.082 133 H CA 0.691 56.703 56.048 -0.060 0.000 1.295 133 H CB 0.212 29.897 29.762 -0.129 0.000 1.380 133 H HN 0.225 nan 8.280 nan 0.000 0.548 134 L N 0.278 121.375 121.223 -0.211 0.000 1.973 134 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 134 L C 2.806 179.571 176.870 -0.175 0.000 1.073 134 L CA 0.925 55.640 54.840 -0.209 0.000 0.746 134 L CB -0.588 41.440 42.059 -0.051 0.000 0.891 134 L HN 0.282 nan 8.230 nan 0.000 0.433 135 L N -0.372 120.728 121.223 -0.206 0.000 2.011 135 L HA -0.349 3.990 4.340 -0.001 0.000 0.225 135 L C 2.774 179.608 176.870 -0.059 0.000 1.084 135 L CA 1.859 56.602 54.840 -0.161 0.000 0.791 135 L CB -0.667 41.229 42.059 -0.272 0.000 0.898 135 L HN 0.271 nan 8.230 nan 0.000 0.440 136 R N -0.140 120.340 120.500 -0.033 0.000 2.115 136 R HA -0.061 4.278 4.340 -0.001 0.000 0.230 136 R C 1.507 177.852 176.300 0.075 0.000 1.111 136 R CA 1.011 57.142 56.100 0.052 0.000 0.976 136 R CB -0.237 30.138 30.300 0.126 0.000 0.870 136 R HN 0.456 nan 8.270 nan 0.000 0.445 137 G N -0.297 108.459 108.800 -0.072 0.000 2.783 137 G HA2 0.030 3.990 3.960 -0.001 0.000 0.182 137 G HA3 0.030 3.990 3.960 -0.001 0.000 0.182 137 G C -0.100 174.744 174.900 -0.094 0.000 1.516 137 G CA 0.054 45.062 45.100 -0.154 0.000 1.079 137 G HN 0.168 nan 8.290 nan 0.000 0.573 138 K N -1.429 118.734 120.400 -0.395 0.000 2.261 138 K HA -0.325 3.995 4.320 -0.001 0.000 0.198 138 K C 2.315 178.994 176.600 0.131 0.000 0.749 138 K CA 2.646 58.803 56.287 -0.216 0.000 1.080 138 K CB -1.548 30.663 32.500 -0.482 0.000 1.044 138 K HN 0.150 nan 8.250 nan 0.000 0.617 139 V N 1.056 121.001 119.914 0.051 0.000 2.324 139 V HA -0.277 3.843 4.120 -0.001 0.000 0.250 139 V C 2.635 178.808 176.094 0.132 0.000 1.060 139 V CA 2.287 64.644 62.300 0.097 0.000 1.042 139 V CB -0.636 31.207 31.823 0.033 0.000 0.650 139 V HN 0.353 nan 8.190 nan 0.000 0.450 140 R N -0.603 119.984 120.500 0.145 0.000 2.061 140 R HA -0.126 4.213 4.340 -0.001 0.000 0.230 140 R C 2.345 178.766 176.300 0.201 0.000 1.140 140 R CA 1.942 58.126 56.100 0.140 0.000 0.940 140 R CB -0.484 29.892 30.300 0.126 0.000 0.839 140 R HN 0.470 nan 8.270 nan 0.000 0.429 141 F N 0.976 120.965 119.950 0.066 0.000 2.287 141 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 141 F C 2.239 178.114 175.800 0.125 0.000 1.069 141 F CA 0.387 58.451 58.000 0.107 0.000 1.372 141 F CB -0.142 38.970 39.000 0.186 0.000 1.056 141 F HN 0.171 nan 8.300 nan 0.000 0.523 142 L N 0.854 122.274 121.223 0.328 0.000 1.989 142 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 142 L C 2.257 179.211 176.870 0.141 0.000 1.071 142 L CA 1.979 56.957 54.840 0.229 0.000 0.749 142 L CB -0.834 41.337 42.059 0.187 0.000 0.890 142 L HN 0.186 nan 8.230 nan 0.000 0.431 143 M N -2.674 116.990 119.600 0.106 0.000 2.419 143 M HA -0.058 4.422 4.480 -0.001 0.000 0.264 143 M C 1.917 178.234 176.300 0.030 0.000 1.082 143 M CA 0.951 56.285 55.300 0.057 0.000 1.119 143 M CB -0.705 31.921 32.600 0.043 0.000 1.398 143 M HN 0.178 nan 8.290 nan 0.000 0.453 144 L N 1.623 122.856 121.223 0.018 0.000 2.131 144 L HA 0.012 4.352 4.340 -0.001 0.000 0.210 144 L C 0.904 177.762 176.870 -0.018 0.000 1.092 144 L CA 0.918 55.733 54.840 -0.042 0.000 0.759 144 L CB -0.623 41.343 42.059 -0.156 0.000 0.903 144 L HN 0.155 nan 8.230 nan 0.000 0.435 145 V N 1.065 120.999 119.914 0.034 0.000 2.359 145 V HA 0.449 4.569 4.120 -0.001 0.000 0.248 145 V C 0.948 177.055 176.094 0.022 0.000 1.091 145 V CA 0.290 62.613 62.300 0.039 0.000 1.103 145 V CB -0.914 30.952 31.823 0.070 0.000 1.176 145 V HN 0.617 nan 8.190 nan 0.000 0.488 146 G N 0.000 108.805 108.800 0.008 0.000 5.446 146 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 146 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 146 G CA 0.000 45.102 45.100 0.004 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925