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 2f1d_1_D DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.909 174.900 0.016 0.000 0.946 10 G CA 0.000 45.110 45.100 0.017 0.000 0.502 11 R N -0.090 120.423 120.500 0.021 0.000 2.255 11 R HA 0.609 4.950 4.340 0.001 0.000 0.326 11 R C -0.615 175.691 176.300 0.011 0.000 0.986 11 R CA -0.295 55.813 56.100 0.013 0.000 0.847 11 R CB 1.233 31.541 30.300 0.012 0.000 1.111 11 R HN 0.334 nan 8.270 nan 0.000 0.452 12 I N 2.077 122.649 120.570 0.004 0.000 2.418 12 I HA 0.326 4.497 4.170 0.001 0.000 0.287 12 I C 0.489 176.603 176.117 -0.004 0.000 1.008 12 I CA -0.726 60.576 61.300 0.003 0.000 1.104 12 I CB 2.155 40.157 38.000 0.003 0.000 1.264 12 I HN 0.659 nan 8.210 nan 0.000 0.438 13 G N 4.533 113.328 108.800 -0.009 0.000 2.377 13 G HA2 0.545 4.505 3.960 0.001 0.000 0.299 13 G HA3 0.545 4.505 3.960 0.001 0.000 0.299 13 G C -0.881 174.021 174.900 0.003 0.000 1.150 13 G CA -0.205 44.889 45.100 -0.010 0.000 0.847 13 G HN 0.646 nan 8.290 nan 0.000 0.501 14 E N 0.376 120.578 120.200 0.004 0.000 2.263 14 E HA 0.489 4.839 4.350 0.001 0.000 0.268 14 E C -1.522 175.084 176.600 0.011 0.000 0.884 14 E CA -0.544 55.864 56.400 0.014 0.000 0.766 14 E CB 2.818 32.524 29.700 0.010 0.000 1.196 14 E HN 0.246 nan 8.360 nan 0.000 0.416 15 V N 2.511 122.436 119.914 0.018 0.000 2.532 15 V HA 0.503 4.623 4.120 0.001 0.000 0.294 15 V C -0.537 175.568 176.094 0.018 0.000 1.036 15 V CA -0.696 61.611 62.300 0.011 0.000 0.876 15 V CB 1.514 33.337 31.823 0.001 0.000 1.012 15 V HN 0.632 nan 8.190 nan 0.000 0.432 16 K N 4.274 124.683 120.400 0.016 0.000 2.307 16 K HA 0.895 5.215 4.320 0.001 0.000 0.263 16 K C -0.506 176.099 176.600 0.009 0.000 0.973 16 K CA -0.804 55.493 56.287 0.017 0.000 0.846 16 K CB 1.979 34.492 32.500 0.021 0.000 1.100 16 K HN 0.672 nan 8.250 nan 0.000 0.438 17 R N 1.507 122.011 120.500 0.006 0.000 2.621 17 R HA 0.664 5.004 4.340 0.001 0.000 0.284 17 R C -1.943 174.358 176.300 0.002 0.000 0.998 17 R CA -0.599 55.501 56.100 0.000 0.000 0.895 17 R CB 2.138 32.435 30.300 -0.005 0.000 1.195 17 R HN 0.399 nan 8.270 nan 0.000 0.450 18 V N 3.892 123.806 119.914 -0.000 0.000 2.398 18 V HA 0.211 4.332 4.120 0.001 0.000 0.282 18 V C 0.437 176.529 176.094 -0.004 0.000 1.014 18 V CA -0.744 61.556 62.300 0.001 0.000 0.838 18 V CB 1.379 33.205 31.823 0.004 0.000 1.018 18 V HN 0.975 nan 8.190 nan 0.000 0.432 19 T N 1.051 115.600 114.554 -0.008 0.000 2.771 19 T HA 0.487 4.838 4.350 0.001 0.000 0.290 19 T C 1.686 176.378 174.700 -0.014 0.000 1.005 19 T CA 0.219 62.307 62.100 -0.019 0.000 0.944 19 T CB 0.949 69.794 68.868 -0.039 0.000 1.147 19 T HN 0.645 nan 8.240 nan 0.000 0.534 20 K N 0.213 120.598 120.400 -0.024 0.000 2.074 20 K HA -0.170 4.151 4.320 0.001 0.000 0.209 20 K C 2.031 178.630 176.600 -0.001 0.000 1.048 20 K CA 2.348 58.627 56.287 -0.014 0.000 0.926 20 K CB -1.370 31.115 32.500 -0.024 0.000 0.713 20 K HN 0.894 nan 8.250 nan 0.000 0.444 21 E N -0.305 119.882 120.200 -0.022 0.000 2.140 21 E HA 0.061 4.411 4.350 0.001 0.000 0.191 21 E C 0.961 177.596 176.600 0.059 0.000 0.973 21 E CA 0.997 57.407 56.400 0.016 0.000 0.829 21 E CB 0.509 30.149 29.700 -0.100 0.000 0.781 21 E HN 0.711 nan 8.360 nan 0.000 0.466 22 T N -1.463 113.110 114.554 0.030 0.000 2.906 22 T HA 0.391 4.741 4.350 0.001 0.000 0.295 22 T C -0.788 173.927 174.700 0.024 0.000 1.075 22 T CA -1.068 61.056 62.100 0.039 0.000 1.005 22 T CB 1.751 70.642 68.868 0.039 0.000 1.136 22 T HN -0.098 nan 8.240 nan 0.000 0.498 23 N N 1.535 120.250 118.700 0.025 0.000 2.617 23 N HA 0.403 5.144 4.740 0.001 0.000 0.263 23 N C -1.436 174.084 175.510 0.016 0.000 1.074 23 N CA -0.292 52.769 53.050 0.018 0.000 0.841 23 N CB 1.571 40.070 38.487 0.019 0.000 1.221 23 N HN 0.559 nan 8.380 nan 0.000 0.529 24 V N 1.537 121.459 119.914 0.013 0.000 2.547 24 V HA 0.589 4.710 4.120 0.001 0.000 0.299 24 V C 0.277 176.379 176.094 0.014 0.000 1.040 24 V CA -0.702 61.604 62.300 0.009 0.000 0.913 24 V CB 1.490 33.316 31.823 0.006 0.000 0.992 24 V HN 0.662 nan 8.190 nan 0.000 0.449 25 S N 3.415 119.124 115.700 0.014 0.000 2.547 25 S HA 0.869 5.339 4.470 0.001 0.000 0.281 25 S C -1.395 173.230 174.600 0.042 0.000 1.118 25 S CA -0.418 57.806 58.200 0.039 0.000 0.947 25 S CB 1.860 65.099 63.200 0.064 0.000 1.053 25 S HN 0.573 nan 8.310 nan 0.000 0.482 26 V N 2.167 122.124 119.914 0.072 0.000 3.012 26 V HA 0.936 5.057 4.120 0.001 0.000 0.307 26 V C -0.442 175.721 176.094 0.115 0.000 1.166 26 V CA -0.523 61.828 62.300 0.084 0.000 0.974 26 V CB 2.095 33.940 31.823 0.036 0.000 1.040 26 V HN 1.213 nan 8.190 nan 0.000 0.428 27 K N 3.593 124.083 120.400 0.150 0.000 2.687 27 K HA 0.809 5.129 4.320 0.001 0.000 0.249 27 K C -1.359 175.295 176.600 0.090 0.000 0.994 27 K CA -0.265 56.085 56.287 0.105 0.000 0.913 27 K CB 1.317 33.870 32.500 0.089 0.000 1.202 27 K HN 0.631 nan 8.250 nan 0.000 0.460 28 I N 1.596 122.190 120.570 0.041 0.000 2.577 28 I HA 0.476 4.647 4.170 0.001 0.000 0.305 28 I C 0.086 176.215 176.117 0.020 0.000 0.986 28 I CA -1.072 60.240 61.300 0.021 0.000 1.189 28 I CB 2.180 40.149 38.000 -0.052 0.000 1.355 28 I HN 0.713 nan 8.210 nan 0.000 0.476 29 N N 5.604 124.336 118.700 0.054 0.000 2.576 29 N HA 0.290 5.031 4.740 0.001 0.000 0.269 29 N C 0.370 175.969 175.510 0.148 0.000 1.058 29 N CA -0.317 52.777 53.050 0.073 0.000 0.860 29 N CB 1.360 39.892 38.487 0.075 0.000 1.249 29 N HN 0.613 nan 8.380 nan 0.000 0.525 30 L N 0.981 122.269 121.223 0.108 0.000 2.079 30 L HA -0.103 4.238 4.340 0.001 0.000 0.210 30 L C 0.387 177.417 176.870 0.267 0.000 1.081 30 L CA 1.164 56.135 54.840 0.219 0.000 0.752 30 L CB -0.012 42.100 42.059 0.088 0.000 0.896 30 L HN 0.437 nan 8.230 nan 0.000 0.433 31 D N 0.392 120.873 120.400 0.135 0.000 2.706 31 D HA 0.155 4.795 4.640 0.001 0.000 0.236 31 D C 0.890 177.224 176.300 0.056 0.000 1.231 31 D CA 0.169 54.215 54.000 0.077 0.000 0.828 31 D CB 0.261 41.088 40.800 0.046 0.000 1.015 31 D HN 0.211 nan 8.370 nan 0.000 0.484 32 G N 0.317 109.166 108.800 0.083 0.000 2.514 32 G HA2 0.166 4.127 3.960 0.001 0.000 0.245 32 G HA3 0.166 4.127 3.960 0.001 0.000 0.245 32 G C 0.879 175.781 174.900 0.004 0.000 1.488 32 G CA 0.554 45.687 45.100 0.055 0.000 1.063 32 G HN 0.201 nan 8.290 nan 0.000 0.557 33 T N -4.371 110.180 114.554 -0.004 0.000 3.029 33 T HA 0.403 4.753 4.350 0.001 0.000 0.256 33 T C 1.052 175.728 174.700 -0.040 0.000 0.914 33 T CA 1.234 63.318 62.100 -0.028 0.000 0.880 33 T CB 0.211 69.070 68.868 -0.015 0.000 1.246 33 T HN 2.103 nan 8.240 nan 0.000 0.523 34 G N 0.904 109.691 108.800 -0.021 0.000 2.207 34 G HA2 0.025 3.985 3.960 0.001 0.000 0.193 34 G HA3 0.025 3.985 3.960 0.001 0.000 0.193 34 G C -0.302 174.601 174.900 0.005 0.000 1.050 34 G CA -0.141 44.943 45.100 -0.027 0.000 0.780 34 G HN 0.559 nan 8.290 nan 0.000 0.504 35 V N 1.949 121.882 119.914 0.032 0.000 2.313 35 V HA 0.598 4.719 4.120 0.001 0.000 0.252 35 V C 1.108 177.236 176.094 0.056 0.000 1.112 35 V CA 0.110 62.434 62.300 0.039 0.000 0.984 35 V CB 0.597 32.445 31.823 0.041 0.000 1.157 35 V HN 0.935 nan 8.190 nan 0.000 0.493 36 A N 3.863 126.707 122.820 0.040 0.000 2.444 36 A HA 0.423 4.744 4.320 0.001 0.000 0.273 36 A C 0.269 177.878 177.584 0.041 0.000 1.136 36 A CA 0.065 52.124 52.037 0.037 0.000 0.799 36 A CB -0.083 18.927 19.000 0.017 0.000 1.081 36 A HN 0.771 nan 8.150 nan 0.000 0.509 37 D N 1.686 122.117 120.400 0.051 0.000 2.714 37 D HA 0.311 4.951 4.640 0.001 0.000 0.264 37 D C -1.174 175.117 176.300 -0.014 0.000 1.231 37 D CA 0.002 54.038 54.000 0.059 0.000 0.802 37 D CB 0.315 41.211 40.800 0.160 0.000 1.319 37 D HN 0.186 nan 8.370 nan 0.000 0.528 38 S N 0.647 116.321 115.700 -0.044 0.000 2.707 38 S HA 0.565 5.035 4.470 0.001 0.000 0.303 38 S C -0.890 173.663 174.600 -0.077 0.000 1.132 38 S CA -0.723 57.422 58.200 -0.091 0.000 1.046 38 S CB 1.712 64.864 63.200 -0.080 0.000 1.004 38 S HN 0.185 nan 8.310 nan 0.000 0.483 39 S N 1.828 117.474 115.700 -0.089 0.000 2.552 39 S HA 0.554 5.025 4.470 0.001 0.000 0.314 39 S C 0.638 175.202 174.600 -0.060 0.000 1.099 39 S CA -0.517 57.647 58.200 -0.060 0.000 1.070 39 S CB 0.706 63.882 63.200 -0.040 0.000 0.998 39 S HN 0.719 nan 8.310 nan 0.000 0.474 40 S N 2.873 118.546 115.700 -0.045 0.000 2.589 40 S HA 0.425 4.895 4.470 0.001 0.000 0.235 40 S C 1.395 175.993 174.600 -0.003 0.000 1.051 40 S CA 0.367 58.550 58.200 -0.028 0.000 0.978 40 S CB 0.323 63.502 63.200 -0.035 0.000 0.929 40 S HN 1.849 nan 8.310 nan 0.000 0.523 41 G N 1.564 110.364 108.800 -0.001 0.000 2.175 41 G HA2 -0.188 3.772 3.960 0.001 0.000 0.244 41 G HA3 -0.188 3.772 3.960 0.001 0.000 0.244 41 G C -0.052 174.865 174.900 0.030 0.000 0.982 41 G CA 0.176 45.287 45.100 0.019 0.000 0.641 41 G HN 0.593 nan 8.290 nan 0.000 0.527 42 I N 1.052 121.632 120.570 0.015 0.000 2.537 42 I HA 0.246 4.417 4.170 0.001 0.000 0.276 42 I C -1.501 174.607 176.117 -0.016 0.000 1.063 42 I CA -2.275 59.042 61.300 0.028 0.000 1.144 42 I CB 1.985 40.009 38.000 0.039 0.000 1.252 42 I HN -0.166 nan 8.210 nan 0.000 0.480 43 P HA -0.191 nan 4.420 nan 0.000 0.216 43 P C 1.605 178.894 177.300 -0.020 0.000 1.150 43 P CA 1.307 64.405 63.100 -0.003 0.000 0.837 43 P CB 0.193 31.907 31.700 0.023 0.000 0.786 44 F N 0.115 119.981 119.950 -0.140 0.000 2.134 44 F HA -0.150 4.378 4.527 0.001 0.000 0.299 44 F C 2.020 177.600 175.800 -0.366 0.000 1.097 44 F CA 1.069 58.955 58.000 -0.190 0.000 1.264 44 F CB -0.833 38.044 39.000 -0.206 0.000 1.001 44 F HN -0.237 nan 8.300 nan 0.000 0.479 45 L N 0.386 121.365 121.223 -0.407 0.000 2.131 45 L HA -0.187 4.153 4.340 0.001 0.000 0.210 45 L C 1.799 178.388 176.870 -0.469 0.000 1.092 45 L CA 1.855 56.351 54.840 -0.573 0.000 0.759 45 L CB -0.962 40.816 42.059 -0.468 0.000 0.903 45 L HN 0.029 nan 8.230 nan 0.000 0.435 46 D N -1.618 118.607 120.400 -0.291 0.000 2.144 46 D HA -0.218 4.422 4.640 0.001 0.000 0.200 46 D C 1.974 178.136 176.300 -0.230 0.000 0.978 46 D CA 1.377 55.252 54.000 -0.209 0.000 0.833 46 D CB -0.139 40.592 40.800 -0.115 0.000 0.961 46 D HN 0.526 nan 8.370 nan 0.000 0.470 47 H N -0.060 118.779 119.070 -0.386 0.000 2.421 47 H HA -0.013 4.543 4.556 0.001 0.000 0.298 47 H C 1.792 176.807 175.328 -0.522 0.000 1.087 47 H CA 1.266 57.070 56.048 -0.406 0.000 1.330 47 H CB 0.068 29.562 29.762 -0.446 0.000 1.388 47 H HN -0.057 nan 8.280 nan 0.000 0.526 48 M N -0.445 118.638 119.600 -0.861 0.000 2.236 48 M HA -0.017 4.463 4.480 0.001 0.000 0.266 48 M C 2.271 178.109 176.300 -0.770 0.000 1.070 48 M CA 0.854 55.472 55.300 -1.137 0.000 1.137 48 M CB -0.672 30.810 32.600 -1.864 0.000 1.378 48 M HN 0.326 nan 8.290 nan 0.000 0.426 49 L N -0.125 120.782 121.223 -0.526 0.000 2.201 49 L HA -0.202 4.139 4.340 0.001 0.000 0.212 49 L C 1.868 178.679 176.870 -0.098 0.000 1.105 49 L CA 0.724 55.442 54.840 -0.204 0.000 0.775 49 L CB -0.597 41.378 42.059 -0.140 0.000 0.913 49 L HN 0.245 nan 8.230 nan 0.000 0.440 50 D N -0.515 119.790 120.400 -0.160 0.000 2.183 50 D HA -0.142 4.498 4.640 0.001 0.000 0.203 50 D C 2.285 178.556 176.300 -0.049 0.000 0.969 50 D CA 0.838 54.788 54.000 -0.082 0.000 0.842 50 D CB 0.019 40.770 40.800 -0.081 0.000 0.957 50 D HN 0.305 nan 8.370 nan 0.000 0.484 51 Q N 0.161 119.887 119.800 -0.124 0.000 2.230 51 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 51 Q C 2.284 178.375 176.000 0.151 0.000 0.963 51 Q CA 0.238 56.042 55.803 0.002 0.000 0.866 51 Q CB -0.175 28.464 28.738 -0.165 0.000 0.931 51 Q HN 0.281 nan 8.270 nan 0.000 0.452 52 L N 0.611 121.935 121.223 0.168 0.000 2.027 52 L HA -0.052 4.288 4.340 0.001 0.000 0.206 52 L C 2.146 179.179 176.870 0.272 0.000 1.074 52 L CA 1.907 56.937 54.840 0.317 0.000 0.745 52 L CB -0.652 41.653 42.059 0.411 0.000 0.898 52 L HN 0.105 nan 8.230 nan 0.000 0.433 53 A N -1.708 121.230 122.820 0.196 0.000 1.930 53 A HA -0.197 4.124 4.320 0.001 0.000 0.217 53 A C 2.516 180.121 177.584 0.034 0.000 1.175 53 A CA 1.826 53.953 52.037 0.150 0.000 0.627 53 A CB -1.015 18.054 19.000 0.114 0.000 0.815 53 A HN 0.525 nan 8.150 nan 0.000 0.443 54 S N -1.466 114.257 115.700 0.040 0.000 2.387 54 S HA -0.144 4.327 4.470 0.001 0.000 0.226 54 S C 1.922 176.436 174.600 -0.143 0.000 1.026 54 S CA 1.202 59.378 58.200 -0.040 0.000 0.972 54 S CB -0.523 62.667 63.200 -0.016 0.000 0.814 54 S HN 0.728 nan 8.310 nan 0.000 0.477 55 H N -0.798 118.222 119.070 -0.083 0.000 2.465 55 H HA 0.190 4.747 4.556 0.001 0.000 0.289 55 H C 2.169 177.363 175.328 -0.223 0.000 1.022 55 H CA 0.937 56.917 56.048 -0.114 0.000 1.340 55 H CB -0.251 29.480 29.762 -0.051 0.000 1.437 55 H HN 0.550 nan 8.280 nan 0.000 0.539 56 G N 0.380 109.061 108.800 -0.199 0.000 2.777 56 G HA2 0.096 4.057 3.960 0.001 0.000 0.211 56 G HA3 0.096 4.057 3.960 0.001 0.000 0.211 56 G C 0.770 175.131 174.900 -0.898 0.000 1.149 56 G CA -0.205 44.508 45.100 -0.646 0.000 0.785 56 G HN 0.351 nan 8.290 nan 0.000 0.536 57 L N -0.482 120.442 121.223 -0.499 0.000 3.737 57 L HA -0.177 4.163 4.340 0.001 0.000 0.418 57 L C -0.306 176.362 176.870 -0.336 0.000 1.216 57 L CA -0.208 54.427 54.840 -0.342 0.000 0.915 57 L CB -2.131 39.770 42.059 -0.262 0.000 1.834 57 L HN 0.167 nan 8.230 nan 0.000 0.943 58 F N -0.468 119.481 119.950 -0.002 0.000 2.370 58 F HA 0.343 4.870 4.527 0.001 0.000 0.324 58 F C 1.113 176.923 175.800 0.017 0.000 1.116 58 F CA -0.863 57.141 58.000 0.007 0.000 1.123 58 F CB 0.578 39.588 39.000 0.017 0.000 1.238 58 F HN -0.067 nan 8.300 nan 0.000 0.536 59 D N 1.982 122.516 120.400 0.224 0.000 2.396 59 D HA 0.305 4.945 4.640 0.001 0.000 0.225 59 D C -0.568 175.825 176.300 0.155 0.000 1.121 59 D CA 0.017 54.103 54.000 0.143 0.000 0.853 59 D CB 1.473 42.330 40.800 0.095 0.000 1.043 59 D HN 0.036 nan 8.370 nan 0.000 0.500 60 V N 3.374 123.379 119.914 0.153 0.000 2.427 60 V HA 0.216 4.337 4.120 0.001 0.000 0.286 60 V C 0.006 176.189 176.094 0.150 0.000 1.034 60 V CA -0.583 61.801 62.300 0.139 0.000 0.893 60 V CB 1.681 33.584 31.823 0.134 0.000 0.982 60 V HN 0.546 nan 8.190 nan 0.000 0.452 61 H N 4.143 123.237 119.070 0.040 0.000 2.744 61 H HA 0.708 5.264 4.556 0.001 0.000 0.339 61 H C -1.915 173.429 175.328 0.026 0.000 1.004 61 H CA -0.338 55.727 56.048 0.028 0.000 1.257 61 H CB 2.066 31.842 29.762 0.022 0.000 1.552 61 H HN 0.456 nan 8.280 nan 0.000 0.522 62 V N 5.354 124.995 119.914 -0.456 0.000 2.760 62 V HA 0.467 4.588 4.120 0.001 0.000 0.309 62 V C -0.383 175.496 176.094 -0.359 0.000 1.077 62 V CA -0.836 61.284 62.300 -0.300 0.000 0.910 62 V CB 2.206 33.959 31.823 -0.116 0.000 1.008 62 V HN 0.700 nan 8.190 nan 0.000 0.424 63 R N 2.157 122.520 120.500 -0.228 0.000 2.512 63 R HA 0.820 5.160 4.340 0.001 0.000 0.291 63 R C -1.002 175.267 176.300 -0.052 0.000 1.097 63 R CA 0.101 56.121 56.100 -0.134 0.000 0.940 63 R CB 1.923 32.161 30.300 -0.104 0.000 1.198 63 R HN 1.107 nan 8.270 nan 0.000 0.429 64 A N 1.911 124.713 122.820 -0.030 0.000 2.539 64 A HA 0.834 5.155 4.320 0.001 0.000 0.296 64 A C -1.265 176.325 177.584 0.010 0.000 1.073 64 A CA -0.665 51.370 52.037 -0.004 0.000 0.700 64 A CB 2.169 21.170 19.000 0.001 0.000 1.296 64 A HN 0.538 nan 8.150 nan 0.000 0.405 65 T N -0.004 114.564 114.554 0.023 0.000 2.933 65 T HA 0.810 5.160 4.350 0.001 0.000 0.305 65 T C 0.033 174.765 174.700 0.054 0.000 1.092 65 T CA 0.004 62.125 62.100 0.035 0.000 1.008 65 T CB 1.903 70.788 68.868 0.029 0.000 1.102 65 T HN 1.784 nan 8.240 nan 0.000 0.469 66 G N 0.542 109.388 108.800 0.077 0.000 2.634 66 G HA2 0.510 4.471 3.960 0.001 0.000 0.309 66 G HA3 0.510 4.471 3.960 0.001 0.000 0.309 66 G C -1.521 173.477 174.900 0.163 0.000 1.299 66 G CA -0.896 44.271 45.100 0.111 0.000 0.798 66 G HN 0.574 nan 8.290 nan 0.000 0.490 67 D N 0.841 121.356 120.400 0.191 0.000 2.841 67 D HA 0.200 4.840 4.640 0.001 0.000 0.244 67 D C 1.833 178.159 176.300 0.044 0.000 1.228 67 D CA -0.276 53.840 54.000 0.194 0.000 0.872 67 D CB 0.701 41.547 40.800 0.078 0.000 1.082 67 D HN 0.124 nan 8.370 nan 0.000 0.457 68 V N 1.644 121.654 119.914 0.159 0.000 2.453 68 V HA -0.352 3.769 4.120 0.001 0.000 0.252 68 V C 2.531 178.663 176.094 0.063 0.000 1.068 68 V CA 1.997 64.348 62.300 0.086 0.000 1.070 68 V CB -0.746 31.137 31.823 0.099 0.000 0.664 68 V HN 0.648 nan 8.190 nan 0.000 0.461 69 H N -0.269 118.802 119.070 0.001 0.000 2.390 69 H HA -0.174 4.383 4.556 0.001 0.000 0.298 69 H C 2.147 177.465 175.328 -0.018 0.000 1.106 69 H CA 2.246 58.291 56.048 -0.004 0.000 1.297 69 H CB -0.774 28.989 29.762 0.002 0.000 1.375 69 H HN 0.436 nan 8.280 nan 0.000 0.509 70 I N 0.132 120.343 120.570 -0.597 0.000 2.141 70 I HA -0.082 4.088 4.170 0.001 0.000 0.236 70 I C 0.469 176.445 176.117 -0.235 0.000 1.071 70 I CA 1.499 62.554 61.300 -0.409 0.000 1.345 70 I CB -0.022 37.691 38.000 -0.478 0.000 1.066 70 I HN 0.179 nan 8.210 nan 0.000 0.406 71 D N -1.108 119.154 120.400 -0.229 0.000 2.685 71 D HA 0.089 4.729 4.640 0.001 0.000 0.236 71 D C -0.984 175.254 176.300 -0.103 0.000 1.233 71 D CA -0.439 53.464 54.000 -0.163 0.000 0.760 71 D CB 1.497 42.158 40.800 -0.231 0.000 1.410 71 D HN -0.117 nan 8.370 nan 0.000 0.439 72 D N -0.026 120.353 120.400 -0.035 0.000 2.363 72 D HA -0.005 4.636 4.640 0.001 0.000 0.226 72 D C 1.342 177.651 176.300 0.014 0.000 1.020 72 D CA 0.501 54.512 54.000 0.018 0.000 0.892 72 D CB -0.014 40.833 40.800 0.078 0.000 0.900 72 D HN 0.460 nan 8.370 nan 0.000 0.531 73 H N -0.026 118.975 119.070 -0.117 0.000 2.270 73 H HA -0.079 4.477 4.556 0.001 0.000 0.299 73 H C 1.764 177.078 175.328 -0.024 0.000 1.077 73 H CA 1.979 57.969 56.048 -0.096 0.000 1.294 73 H CB 0.097 29.791 29.762 -0.114 0.000 1.371 73 H HN 0.309 nan 8.280 nan 0.000 0.491 74 H N -1.591 117.555 119.070 0.126 0.000 2.319 74 H HA -0.133 4.423 4.556 0.001 0.000 0.297 74 H C 2.058 177.380 175.328 -0.011 0.000 1.097 74 H CA 1.384 57.467 56.048 0.059 0.000 1.285 74 H CB 0.009 29.801 29.762 0.049 0.000 1.368 74 H HN 0.356 nan 8.280 nan 0.000 0.495 75 T N 0.313 114.949 114.554 0.137 0.000 2.867 75 T HA -0.154 4.197 4.350 0.001 0.000 0.268 75 T C 1.815 176.541 174.700 0.044 0.000 1.057 75 T CA 0.997 63.144 62.100 0.079 0.000 1.136 75 T CB -0.217 68.696 68.868 0.076 0.000 0.874 75 T HN 0.469 nan 8.240 nan 0.000 0.466 76 N N 0.927 119.637 118.700 0.018 0.000 2.188 76 N HA -0.134 4.607 4.740 0.001 0.000 0.184 76 N C 1.918 177.402 175.510 -0.043 0.000 1.018 76 N CA 1.099 54.168 53.050 0.032 0.000 0.858 76 N CB 0.041 38.546 38.487 0.029 0.000 0.989 76 N HN 0.519 nan 8.380 nan 0.000 0.426 77 E N 0.218 120.295 120.200 -0.204 0.000 2.028 77 E HA -0.141 4.209 4.350 0.001 0.000 0.190 77 E C 1.090 177.612 176.600 -0.129 0.000 0.984 77 E CA 1.057 57.281 56.400 -0.293 0.000 0.800 77 E CB 0.094 29.564 29.700 -0.383 0.000 0.758 77 E HN 0.326 nan 8.360 nan 0.000 0.448 78 D N 0.596 120.958 120.400 -0.063 0.000 2.117 78 D HA -0.153 4.488 4.640 0.001 0.000 0.197 78 D C 2.096 178.379 176.300 -0.029 0.000 0.987 78 D CA 0.904 54.883 54.000 -0.036 0.000 0.829 78 D CB -0.219 40.575 40.800 -0.011 0.000 0.961 78 D HN 0.298 nan 8.370 nan 0.000 0.460 79 I N 1.468 122.039 120.570 0.001 0.000 2.208 79 I HA -0.277 3.893 4.170 0.001 0.000 0.245 79 I C 2.538 178.648 176.117 -0.011 0.000 1.097 79 I CA 1.201 62.519 61.300 0.029 0.000 1.363 79 I CB -0.249 37.806 38.000 0.091 0.000 1.051 79 I HN -0.077 nan 8.210 nan 0.000 0.413 80 A N 0.609 123.379 122.820 -0.084 0.000 1.933 80 A HA -0.139 4.182 4.320 0.001 0.000 0.218 80 A C 2.296 179.704 177.584 -0.294 0.000 1.175 80 A CA 1.394 53.179 52.037 -0.418 0.000 0.628 80 A CB -0.762 17.908 19.000 -0.551 0.000 0.814 80 A HN 0.404 nan 8.150 nan 0.000 0.444 81 L N -1.164 119.962 121.223 -0.162 0.000 2.156 81 L HA -0.110 4.231 4.340 0.001 0.000 0.208 81 L C 2.991 179.812 176.870 -0.081 0.000 1.095 81 L CA 0.845 55.619 54.840 -0.109 0.000 0.770 81 L CB -0.350 41.667 42.059 -0.070 0.000 0.914 81 L HN 0.441 nan 8.230 nan 0.000 0.439 82 A N 0.037 122.819 122.820 -0.064 0.000 1.898 82 A HA -0.082 4.238 4.320 0.001 0.000 0.214 82 A C 2.176 179.735 177.584 -0.041 0.000 1.183 82 A CA 0.968 52.982 52.037 -0.038 0.000 0.622 82 A CB -0.452 18.538 19.000 -0.017 0.000 0.824 82 A HN 0.290 nan 8.150 nan 0.000 0.444 83 I N -0.148 120.390 120.570 -0.054 0.000 2.286 83 I HA -0.196 3.975 4.170 0.001 0.000 0.248 83 I C 2.640 178.721 176.117 -0.060 0.000 1.115 83 I CA 1.025 62.301 61.300 -0.040 0.000 1.392 83 I CB -0.458 37.533 38.000 -0.015 0.000 1.065 83 I HN 0.411 nan 8.210 nan 0.000 0.418 84 G N 0.209 108.953 108.800 -0.094 0.000 2.433 84 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 84 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 84 G C 1.633 176.501 174.900 -0.053 0.000 1.186 84 G CA 1.400 46.456 45.100 -0.075 0.000 0.779 84 G HN 0.263 nan 8.290 nan 0.000 0.543 85 T N 1.700 116.225 114.554 -0.049 0.000 2.720 85 T HA -0.032 4.318 4.350 0.001 0.000 0.268 85 T C 2.762 177.443 174.700 -0.032 0.000 1.037 85 T CA 1.661 63.740 62.100 -0.036 0.000 1.144 85 T CB -0.369 68.481 68.868 -0.030 0.000 0.864 85 T HN 0.378 nan 8.240 nan 0.000 0.444 86 A N 0.811 123.612 122.820 -0.031 0.000 1.969 86 A HA 0.067 4.388 4.320 0.001 0.000 0.218 86 A C 2.187 179.745 177.584 -0.044 0.000 1.169 86 A CA 0.871 52.892 52.037 -0.028 0.000 0.635 86 A CB -0.695 18.296 19.000 -0.016 0.000 0.810 86 A HN 0.347 nan 8.150 nan 0.000 0.445 87 L N -0.854 120.333 121.223 -0.061 0.000 2.012 87 L HA -0.169 4.172 4.340 0.001 0.000 0.210 87 L C 2.366 179.198 176.870 -0.063 0.000 1.073 87 L CA 1.837 56.626 54.840 -0.086 0.000 0.748 87 L CB -0.696 41.309 42.059 -0.089 0.000 0.891 87 L HN 0.437 nan 8.230 nan 0.000 0.431 88 L N -0.577 120.619 121.223 -0.046 0.000 1.976 88 L HA -0.229 4.112 4.340 0.001 0.000 0.209 88 L C 2.486 179.338 176.870 -0.030 0.000 1.071 88 L CA 1.837 56.655 54.840 -0.036 0.000 0.746 88 L CB -0.595 41.446 42.059 -0.030 0.000 0.890 88 L HN 0.154 nan 8.230 nan 0.000 0.432 89 K N -0.773 119.611 120.400 -0.027 0.000 2.160 89 K HA -0.185 4.135 4.320 0.001 0.000 0.206 89 K C 1.989 178.577 176.600 -0.020 0.000 1.047 89 K CA 1.425 57.700 56.287 -0.020 0.000 0.930 89 K CB -0.352 32.138 32.500 -0.016 0.000 0.720 89 K HN 0.526 nan 8.250 nan 0.000 0.450 90 A N 0.611 123.415 122.820 -0.027 0.000 1.970 90 A HA -0.045 4.276 4.320 0.001 0.000 0.216 90 A C 2.002 179.573 177.584 -0.023 0.000 1.170 90 A CA 0.892 52.913 52.037 -0.026 0.000 0.645 90 A CB -0.344 18.633 19.000 -0.040 0.000 0.816 90 A HN 0.141 nan 8.150 nan 0.000 0.447 91 L N -1.176 120.029 121.223 -0.029 0.000 2.056 91 L HA 0.049 4.390 4.340 0.001 0.000 0.207 91 L C 2.194 179.055 176.870 -0.015 0.000 1.078 91 L CA 0.908 55.734 54.840 -0.023 0.000 0.749 91 L CB -0.957 41.083 42.059 -0.030 0.000 0.901 91 L HN 0.629 nan 8.230 nan 0.000 0.433 92 G N -0.100 108.692 108.800 -0.015 0.000 2.602 92 G HA2 -0.509 3.452 3.960 0.001 0.000 0.310 92 G HA3 -0.509 3.452 3.960 0.001 0.000 0.310 92 G C 0.842 175.736 174.900 -0.010 0.000 1.183 92 G CA 0.890 45.983 45.100 -0.010 0.000 0.979 92 G HN 0.356 nan 8.290 nan 0.000 0.545 93 E N 0.939 121.136 120.200 -0.006 0.000 2.502 93 E HA 0.308 4.658 4.350 0.001 0.000 0.194 93 E C 1.294 177.891 176.600 -0.005 0.000 1.062 93 E CA 1.274 57.672 56.400 -0.004 0.000 0.867 93 E CB -0.410 29.289 29.700 -0.001 0.000 0.888 93 E HN 1.129 nan 8.360 nan 0.000 0.510 94 R N -1.322 119.174 120.500 -0.007 0.000 3.333 94 R HA -0.135 4.206 4.340 0.001 0.000 0.256 94 R C 0.302 176.603 176.300 0.001 0.000 1.010 94 R CA 0.812 56.908 56.100 -0.007 0.000 0.680 94 R CB -2.639 27.651 30.300 -0.016 0.000 1.102 94 R HN 0.569 nan 8.270 nan 0.000 0.440 95 K N 0.492 120.895 120.400 0.005 0.000 2.227 95 K HA 0.483 4.804 4.320 0.001 0.000 0.280 95 K C 1.274 177.883 176.600 0.014 0.000 1.041 95 K CA 0.231 56.523 56.287 0.010 0.000 0.905 95 K CB 1.054 33.558 32.500 0.008 0.000 1.068 95 K HN 0.661 nan 8.250 nan 0.000 0.470 96 G N 1.215 110.026 108.800 0.019 0.000 2.175 96 G HA2 -0.247 3.714 3.960 0.001 0.000 0.265 96 G HA3 -0.247 3.714 3.960 0.001 0.000 0.265 96 G C 0.380 175.298 174.900 0.029 0.000 0.979 96 G CA 0.721 45.836 45.100 0.024 0.000 0.663 96 G HN 1.614 nan 8.290 nan 0.000 0.533 97 I N -3.428 117.160 120.570 0.030 0.000 2.677 97 I HA 0.507 4.678 4.170 0.001 0.000 0.305 97 I C 1.370 177.521 176.117 0.057 0.000 0.988 97 I CA -1.077 60.245 61.300 0.036 0.000 1.260 97 I CB 0.557 38.572 38.000 0.025 0.000 1.410 97 I HN -0.165 nan 8.210 nan 0.000 0.523 98 N N 2.173 120.914 118.700 0.069 0.000 2.043 98 N HA -0.228 4.512 4.740 0.001 0.000 0.193 98 N C 1.400 177.006 175.510 0.160 0.000 1.037 98 N CA 1.927 55.044 53.050 0.112 0.000 0.851 98 N CB -0.452 38.099 38.487 0.106 0.000 1.027 98 N HN 0.821 nan 8.380 nan 0.000 0.422 99 R N -2.151 118.399 120.500 0.085 0.000 3.011 99 R HA -0.182 4.158 4.340 0.001 0.000 0.314 99 R C -0.716 175.518 176.300 -0.110 0.000 0.573 99 R CA 0.807 56.894 56.100 -0.022 0.000 1.550 99 R CB -1.448 28.825 30.300 -0.044 0.000 1.554 99 R HN 0.143 nan 8.270 nan 0.000 0.423 100 F N 0.419 120.390 119.950 0.035 0.000 2.397 100 F HA 0.608 5.136 4.527 0.001 0.000 0.331 100 F C 1.005 176.834 175.800 0.049 0.000 1.090 100 F CA 0.645 58.672 58.000 0.046 0.000 1.065 100 F CB 1.968 40.997 39.000 0.048 0.000 1.184 100 F HN 0.183 nan 8.300 nan 0.000 0.499 101 G N 1.354 110.294 108.800 0.233 0.000 2.719 101 G HA2 0.471 4.431 3.960 0.001 0.000 0.298 101 G HA3 0.471 4.431 3.960 0.001 0.000 0.298 101 G C -2.427 172.584 174.900 0.186 0.000 1.433 101 G CA -0.575 44.627 45.100 0.171 0.000 1.034 101 G HN 0.581 nan 8.290 nan 0.000 0.517 102 D N 0.748 121.271 120.400 0.205 0.000 2.602 102 D HA 0.626 5.267 4.640 0.001 0.000 0.245 102 D C -1.780 174.712 176.300 0.320 0.000 1.325 102 D CA -0.421 53.714 54.000 0.224 0.000 0.952 102 D CB 1.297 42.232 40.800 0.225 0.000 1.317 102 D HN 0.176 nan 8.370 nan 0.000 0.577 103 F N 2.166 122.183 119.950 0.112 0.000 2.596 103 F HA 0.536 5.064 4.527 0.001 0.000 0.311 103 F C -1.103 174.792 175.800 0.157 0.000 1.116 103 F CA -0.404 57.667 58.000 0.118 0.000 0.957 103 F CB 2.553 41.595 39.000 0.070 0.000 1.250 103 F HN 0.179 nan 8.300 nan 0.000 0.444 104 T N 4.902 119.113 114.554 -0.571 0.000 2.809 104 T HA 0.742 5.093 4.350 0.001 0.000 0.296 104 T C -0.591 173.782 174.700 -0.545 0.000 1.015 104 T CA -0.430 61.472 62.100 -0.331 0.000 0.954 104 T CB 0.849 69.593 68.868 -0.207 0.000 0.950 104 T HN 0.727 nan 8.240 nan 0.000 0.450 105 A N 5.705 128.432 122.820 -0.155 0.000 2.317 105 A HA 0.874 5.195 4.320 0.001 0.000 0.327 105 A C -2.641 174.944 177.584 0.003 0.000 1.178 105 A CA -1.901 50.144 52.037 0.013 0.000 0.817 105 A CB 0.849 20.004 19.000 0.257 0.000 1.189 105 A HN 0.486 nan 8.150 nan 0.000 0.489 106 P HA 0.516 nan 4.420 nan 0.000 0.287 106 P C -1.281 176.013 177.300 -0.010 0.000 1.270 106 P CA -0.530 62.567 63.100 -0.006 0.000 0.844 106 P CB 1.694 33.386 31.700 -0.014 0.000 1.068 107 L N 2.913 124.113 121.223 -0.039 0.000 2.442 107 L HA 0.422 4.762 4.340 0.001 0.000 0.261 107 L C -0.049 176.692 176.870 -0.216 0.000 1.000 107 L CA 0.351 55.115 54.840 -0.126 0.000 0.882 107 L CB -0.320 41.654 42.059 -0.142 0.000 1.207 107 L HN 0.372 nan 8.230 nan 0.000 0.443 108 D N 1.647 121.949 120.400 -0.163 0.000 3.996 108 D HA -0.302 4.338 4.640 0.001 0.000 0.140 108 D C 1.042 177.341 176.300 -0.002 0.000 0.829 108 D CA 1.822 55.767 54.000 -0.092 0.000 1.111 108 D CB -0.357 40.357 40.800 -0.143 0.000 0.516 108 D HN 0.732 nan 8.370 nan 0.000 0.517 109 E N 2.285 122.532 120.200 0.078 0.000 2.358 109 E HA 0.188 4.538 4.350 0.001 0.000 0.195 109 E C 0.698 177.342 176.600 0.074 0.000 1.010 109 E CA 1.044 57.495 56.400 0.084 0.000 0.856 109 E CB -0.239 29.528 29.700 0.111 0.000 0.795 109 E HN 0.504 nan 8.360 nan 0.000 0.504 110 A N 1.139 124.012 122.820 0.089 0.000 2.351 110 A HA 0.507 4.828 4.320 0.001 0.000 0.257 110 A C -0.423 177.179 177.584 0.029 0.000 1.087 110 A CA -0.384 51.696 52.037 0.072 0.000 0.798 110 A CB 0.372 19.438 19.000 0.111 0.000 1.033 110 A HN 0.286 nan 8.150 nan 0.000 0.488 111 L N 2.734 123.970 121.223 0.022 0.000 2.753 111 L HA 0.450 4.791 4.340 0.001 0.000 0.259 111 L C -1.690 175.184 176.870 0.007 0.000 0.958 111 L CA -0.062 54.780 54.840 0.003 0.000 0.955 111 L CB 1.278 43.330 42.059 -0.011 0.000 1.317 111 L HN 0.544 nan 8.230 nan 0.000 0.436 112 I N 3.767 124.344 120.570 0.013 0.000 2.509 112 I HA 0.404 4.575 4.170 0.001 0.000 0.293 112 I C -0.370 175.782 176.117 0.059 0.000 1.020 112 I CA -0.478 60.835 61.300 0.021 0.000 1.088 112 I CB 1.717 39.719 38.000 0.003 0.000 1.267 112 I HN 0.677 nan 8.210 nan 0.000 0.430 113 H N 5.654 124.697 119.070 -0.045 0.000 2.466 113 H HA 0.656 5.212 4.556 0.001 0.000 0.338 113 H C -1.780 173.552 175.328 0.006 0.000 1.091 113 H CA -0.585 55.444 56.048 -0.032 0.000 1.207 113 H CB 2.110 31.850 29.762 -0.038 0.000 1.466 113 H HN 0.339 nan 8.280 nan 0.000 0.493 114 V N 4.643 124.381 119.914 -0.293 0.000 2.409 114 V HA 0.164 4.284 4.120 0.001 0.000 0.290 114 V C -0.151 175.810 176.094 -0.222 0.000 1.017 114 V CA -0.595 61.567 62.300 -0.230 0.000 0.841 114 V CB 1.414 33.239 31.823 0.004 0.000 1.003 114 V HN 0.731 nan 8.190 nan 0.000 0.426 115 S N 5.300 120.866 115.700 -0.224 0.000 2.454 115 S HA 0.899 5.370 4.470 0.001 0.000 0.306 115 S C -0.590 174.065 174.600 0.091 0.000 1.100 115 S CA -0.487 57.714 58.200 0.001 0.000 1.087 115 S CB 1.171 64.414 63.200 0.071 0.000 1.019 115 S HN 0.658 nan 8.310 nan 0.000 0.480 116 L N 1.535 122.829 121.223 0.118 0.000 2.397 116 L HA 0.955 5.296 4.340 0.001 0.000 0.251 116 L C -1.392 175.498 176.870 0.033 0.000 1.064 116 L CA -0.759 54.129 54.840 0.080 0.000 0.859 116 L CB 1.754 43.862 42.059 0.081 0.000 1.468 116 L HN 0.414 nan 8.230 nan 0.000 0.411 117 D N 0.470 120.826 120.400 -0.073 0.000 2.891 117 D HA 0.353 4.993 4.640 0.001 0.000 0.224 117 D C -1.359 174.814 176.300 -0.211 0.000 1.321 117 D CA -0.190 53.631 54.000 -0.299 0.000 0.929 117 D CB 1.536 42.091 40.800 -0.408 0.000 1.551 117 D HN 0.773 nan 8.370 nan 0.000 0.574 118 L N 3.512 124.604 121.223 -0.219 0.000 2.415 118 L HA 0.192 4.533 4.340 0.001 0.000 0.269 118 L C 1.367 178.149 176.870 -0.147 0.000 1.244 118 L CA -0.105 54.653 54.840 -0.136 0.000 1.113 118 L CB -0.077 41.921 42.059 -0.102 0.000 1.352 118 L HN 0.391 nan 8.230 nan 0.000 0.433 119 S N -0.831 114.797 115.700 -0.119 0.000 2.505 119 S HA 0.219 4.690 4.470 0.001 0.000 0.216 119 S C 1.473 176.039 174.600 -0.057 0.000 1.018 119 S CA 0.314 58.449 58.200 -0.108 0.000 0.911 119 S CB 0.943 64.084 63.200 -0.099 0.000 0.818 119 S HN 0.745 nan 8.310 nan 0.000 0.497 120 G N 1.638 110.413 108.800 -0.042 0.000 2.217 120 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 120 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 120 G C 0.063 174.955 174.900 -0.012 0.000 0.990 120 G CA -0.097 44.989 45.100 -0.024 0.000 0.627 120 G HN 0.593 nan 8.290 nan 0.000 0.522 121 R N 1.386 121.881 120.500 -0.008 0.000 2.360 121 R HA 0.471 4.812 4.340 0.001 0.000 0.318 121 R C -2.747 173.572 176.300 0.033 0.000 0.950 121 R CA -1.882 54.224 56.100 0.011 0.000 0.837 121 R CB 2.324 32.630 30.300 0.010 0.000 1.165 121 R HN 0.134 nan 8.270 nan 0.000 0.458 122 P HA 0.023 nan 4.420 nan 0.000 0.276 122 P C -1.397 175.978 177.300 0.125 0.000 1.235 122 P CA 0.042 63.169 63.100 0.046 0.000 0.772 122 P CB 0.596 32.306 31.700 0.016 0.000 0.871 123 Y N 3.404 123.670 120.300 -0.056 0.000 2.424 123 Y HA 0.448 4.998 4.550 0.000 0.000 0.323 123 Y C -2.076 173.758 175.900 -0.110 0.000 1.174 123 Y CA -1.106 56.953 58.100 -0.068 0.000 1.060 123 Y CB 1.449 39.870 38.460 -0.065 0.000 1.314 123 Y HN 0.250 nan 8.280 nan 0.000 0.439 124 L N 5.917 126.613 121.223 -0.878 0.000 2.377 124 L HA 0.839 5.180 4.340 0.001 0.000 0.270 124 L C -0.540 175.918 176.870 -0.686 0.000 0.991 124 L CA -0.181 54.298 54.840 -0.602 0.000 0.851 124 L CB 1.430 43.308 42.059 -0.300 0.000 1.218 124 L HN 0.792 nan 8.230 nan 0.000 0.420 125 G N 3.660 112.244 108.800 -0.361 0.000 2.327 125 G HA2 0.332 4.292 3.960 0.001 0.000 0.302 125 G HA3 0.332 4.292 3.960 0.001 0.000 0.302 125 G C -1.623 173.346 174.900 0.115 0.000 1.113 125 G CA -0.145 44.993 45.100 0.063 0.000 0.921 125 G HN 0.605 nan 8.290 nan 0.000 0.425 126 Y N 2.728 123.004 120.300 -0.041 0.000 2.526 126 Y HA 0.355 4.905 4.550 0.001 0.000 0.328 126 Y C -0.417 175.482 175.900 -0.002 0.000 0.995 126 Y CA -1.219 56.856 58.100 -0.041 0.000 1.304 126 Y CB 1.065 39.491 38.460 -0.056 0.000 1.096 126 Y HN 0.541 nan 8.280 nan 0.000 0.499 127 N N 6.121 124.728 118.700 -0.154 0.000 3.044 127 N HA 0.410 5.151 4.740 0.001 0.000 0.254 127 N C -1.734 173.653 175.510 -0.205 0.000 1.253 127 N CA -0.302 52.685 53.050 -0.106 0.000 0.944 127 N CB 1.048 39.517 38.487 -0.030 0.000 1.217 127 N HN 0.481 nan 8.380 nan 0.000 0.498 128 L N 0.827 121.889 121.223 -0.268 0.000 2.595 128 L HA 0.381 4.721 4.340 0.001 0.000 0.259 128 L C -0.569 176.234 176.870 -0.112 0.000 1.033 128 L CA -0.128 54.532 54.840 -0.301 0.000 0.901 128 L CB 0.947 42.569 42.059 -0.728 0.000 1.151 128 L HN 0.374 nan 8.230 nan 0.000 0.453 129 E N 5.315 125.492 120.200 -0.039 0.000 2.044 129 E HA 0.495 4.845 4.350 0.001 0.000 0.282 129 E C -0.476 176.140 176.600 0.026 0.000 1.031 129 E CA -0.212 56.195 56.400 0.012 0.000 0.824 129 E CB 0.579 30.287 29.700 0.012 0.000 1.076 129 E HN 0.572 nan 8.360 nan 0.000 0.395 130 I N 4.597 125.198 120.570 0.052 0.000 2.312 130 I HA 0.236 4.406 4.170 0.001 0.000 0.291 130 I C -1.134 175.009 176.117 0.042 0.000 1.031 130 I CA -1.883 59.452 61.300 0.059 0.000 1.293 130 I CB 2.049 40.103 38.000 0.089 0.000 1.403 130 I HN 0.478 nan 8.210 nan 0.000 0.484 131 P HA -0.034 nan 4.420 nan 0.000 0.226 131 P C 0.341 177.649 177.300 0.013 0.000 1.153 131 P CA 0.794 63.906 63.100 0.020 0.000 0.777 131 P CB -0.124 31.586 31.700 0.018 0.000 0.794 132 T N -3.995 110.565 114.554 0.011 0.000 2.912 132 T HA 0.331 4.682 4.350 0.001 0.000 0.288 132 T C 0.792 175.486 174.700 -0.011 0.000 1.030 132 T CA -0.730 61.368 62.100 -0.003 0.000 1.020 132 T CB 2.042 70.904 68.868 -0.010 0.000 1.056 132 T HN -0.106 nan 8.240 nan 0.000 0.480 133 Q N 0.034 119.821 119.800 -0.021 0.000 2.425 133 Q HA 0.215 4.555 4.340 0.001 0.000 0.204 133 Q C 0.208 176.175 176.000 -0.055 0.000 0.933 133 Q CA 0.453 56.237 55.803 -0.032 0.000 0.939 133 Q CB 0.347 29.069 28.738 -0.028 0.000 1.044 133 Q HN 0.485 nan 8.270 nan 0.000 0.513 134 R N 0.044 120.509 120.500 -0.057 0.000 2.572 134 R HA 0.190 4.530 4.340 0.001 0.000 0.273 134 R C -1.611 174.637 176.300 -0.086 0.000 1.168 134 R CA -0.264 55.790 56.100 -0.076 0.000 1.021 134 R CB 1.859 32.124 30.300 -0.058 0.000 1.249 134 R HN -0.069 nan 8.270 nan 0.000 0.423 135 V N 2.160 121.987 119.914 -0.144 0.000 2.328 135 V HA 0.839 4.960 4.120 0.001 0.000 0.278 135 V C 1.007 176.994 176.094 -0.178 0.000 1.021 135 V CA 0.330 62.510 62.300 -0.201 0.000 0.838 135 V CB 0.440 32.033 31.823 -0.383 0.000 0.999 135 V HN 1.005 nan 8.190 nan 0.000 0.447 136 G N 5.315 114.069 108.800 -0.076 0.000 2.602 136 G HA2 -0.350 3.611 3.960 0.001 0.000 0.310 136 G HA3 -0.350 3.611 3.960 0.001 0.000 0.310 136 G C 0.848 175.741 174.900 -0.012 0.000 1.183 136 G CA 1.183 46.270 45.100 -0.021 0.000 0.979 136 G HN 1.949 nan 8.290 nan 0.000 0.545 137 T N -2.884 111.686 114.554 0.027 0.000 3.092 137 T HA 0.452 4.802 4.350 0.001 0.000 0.258 137 T C 0.370 175.110 174.700 0.066 0.000 1.031 137 T CA 0.831 62.951 62.100 0.035 0.000 0.925 137 T CB 0.359 69.254 68.868 0.046 0.000 1.036 137 T HN 0.891 nan 8.240 nan 0.000 0.544 138 Y N 3.324 123.563 120.300 -0.101 0.000 2.425 138 Y HA 0.392 4.942 4.550 0.001 0.000 0.347 138 Y C 0.088 175.924 175.900 -0.107 0.000 0.976 138 Y CA -2.078 55.961 58.100 -0.102 0.000 1.190 138 Y CB 0.214 38.581 38.460 -0.156 0.000 1.136 138 Y HN 0.082 nan 8.280 nan 0.000 0.517 139 D N 3.873 124.053 120.400 -0.366 0.000 2.531 139 D HA -0.092 4.549 4.640 0.001 0.000 0.239 139 D C 0.712 176.722 176.300 -0.483 0.000 1.144 139 D CA 0.779 54.578 54.000 -0.335 0.000 0.869 139 D CB 1.381 42.032 40.800 -0.247 0.000 1.160 139 D HN 0.772 nan 8.370 nan 0.000 0.484 140 T N 3.584 117.993 114.554 -0.242 0.000 3.055 140 T HA -0.089 4.262 4.350 0.001 0.000 0.265 140 T C 1.701 176.357 174.700 -0.073 0.000 1.111 140 T CA 0.703 62.718 62.100 -0.140 0.000 1.118 140 T CB 0.124 68.966 68.868 -0.042 0.000 0.909 140 T HN 0.476 nan 8.240 nan 0.000 0.501 141 Q N 0.212 119.959 119.800 -0.088 0.000 2.291 141 Q HA 0.016 4.356 4.340 0.001 0.000 0.205 141 Q C 1.473 177.450 176.000 -0.038 0.000 0.970 141 Q CA 0.719 56.504 55.803 -0.030 0.000 0.876 141 Q CB -0.091 28.641 28.738 -0.011 0.000 0.935 141 Q HN 0.351 nan 8.270 nan 0.000 0.455 142 L N -0.507 120.624 121.223 -0.153 0.000 2.478 142 L HA -0.081 4.260 4.340 0.001 0.000 0.223 142 L C 1.921 178.849 176.870 0.098 0.000 1.140 142 L CA 0.896 55.667 54.840 -0.115 0.000 0.842 142 L CB -0.393 41.439 42.059 -0.378 0.000 0.953 142 L HN 0.035 nan 8.230 nan 0.000 0.452 143 V N -0.717 119.300 119.914 0.172 0.000 2.358 143 V HA -0.266 3.855 4.120 0.001 0.000 0.246 143 V C 2.493 178.736 176.094 0.248 0.000 1.047 143 V CA 1.631 64.148 62.300 0.362 0.000 1.035 143 V CB -0.372 31.751 31.823 0.500 0.000 0.658 143 V HN 0.491 nan 8.190 nan 0.000 0.452 144 E N -0.426 119.742 120.200 -0.054 0.000 2.058 144 E HA -0.302 4.049 4.350 0.001 0.000 0.194 144 E C 2.349 178.829 176.600 -0.200 0.000 0.997 144 E CA 1.438 57.474 56.400 -0.606 0.000 0.801 144 E CB -0.182 29.071 29.700 -0.745 0.000 0.746 144 E HN 0.646 nan 8.360 nan 0.000 0.450 145 H N -0.621 118.359 119.070 -0.150 0.000 2.456 145 H HA -0.137 4.420 4.556 0.001 0.000 0.296 145 H C 1.683 176.967 175.328 -0.074 0.000 1.079 145 H CA 1.382 57.358 56.048 -0.120 0.000 1.322 145 H CB -0.262 29.406 29.762 -0.157 0.000 1.388 145 H HN 0.291 nan 8.280 nan 0.000 0.538 146 F N -0.327 119.599 119.950 -0.040 0.000 2.098 146 F HA -0.096 4.431 4.527 0.000 0.000 0.294 146 F C 1.896 177.548 175.800 -0.248 0.000 1.107 146 F CA 1.150 59.043 58.000 -0.178 0.000 1.234 146 F CB -0.698 38.161 39.000 -0.234 0.000 1.002 146 F HN 0.012 nan 8.300 nan 0.000 0.472 147 F N 0.270 120.223 119.950 0.006 0.000 2.325 147 F HA -0.128 4.400 4.527 0.001 0.000 0.299 147 F C 2.476 178.146 175.800 -0.216 0.000 1.090 147 F CA 0.933 58.811 58.000 -0.204 0.000 1.392 147 F CB -0.571 38.320 39.000 -0.182 0.000 1.053 147 F HN 0.095 nan 8.300 nan 0.000 0.521 148 Q N 0.643 120.429 119.800 -0.022 0.000 2.016 148 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 148 Q C 2.160 178.118 176.000 -0.070 0.000 0.978 148 Q CA 2.346 58.102 55.803 -0.079 0.000 0.833 148 Q CB -0.514 28.151 28.738 -0.122 0.000 0.895 148 Q HN 0.186 nan 8.270 nan 0.000 0.427 149 S N 0.239 115.907 115.700 -0.053 0.000 2.406 149 S HA -0.065 4.405 4.470 0.001 0.000 0.228 149 S C 1.787 176.291 174.600 -0.160 0.000 1.020 149 S CA 0.918 59.072 58.200 -0.076 0.000 0.965 149 S CB -0.351 62.806 63.200 -0.071 0.000 0.798 149 S HN 0.473 nan 8.310 nan 0.000 0.488 150 L N 1.377 122.435 121.223 -0.276 0.000 2.131 150 L HA -0.032 4.308 4.340 0.001 0.000 0.210 150 L C 2.021 178.822 176.870 -0.114 0.000 1.092 150 L CA 1.097 55.774 54.840 -0.271 0.000 0.759 150 L CB -0.129 41.672 42.059 -0.430 0.000 0.903 150 L HN 0.119 nan 8.230 nan 0.000 0.435 151 V N 0.038 119.903 119.914 -0.082 0.000 2.649 151 V HA -0.154 3.966 4.120 0.001 0.000 0.248 151 V C 2.167 178.238 176.094 -0.037 0.000 1.054 151 V CA 1.364 63.640 62.300 -0.039 0.000 1.073 151 V CB -0.588 31.206 31.823 -0.047 0.000 0.699 151 V HN 0.506 nan 8.190 nan 0.000 0.463 152 N N 0.835 119.506 118.700 -0.047 0.000 2.080 152 N HA -0.142 4.599 4.740 0.001 0.000 0.189 152 N C 2.089 177.582 175.510 -0.029 0.000 1.036 152 N CA 2.249 55.279 53.050 -0.033 0.000 0.846 152 N CB -0.810 37.658 38.487 -0.032 0.000 1.015 152 N HN 0.651 nan 8.380 nan 0.000 0.423 153 T N -1.988 112.542 114.554 -0.040 0.000 2.821 153 T HA -0.032 4.319 4.350 0.001 0.000 0.267 153 T C 2.049 176.729 174.700 -0.033 0.000 1.046 153 T CA 1.431 63.509 62.100 -0.037 0.000 1.139 153 T CB -0.443 68.397 68.868 -0.047 0.000 0.871 153 T HN 0.099 nan 8.240 nan 0.000 0.454 154 S N 0.735 116.414 115.700 -0.035 0.000 2.453 154 S HA 0.224 4.695 4.470 0.001 0.000 0.231 154 S C 1.875 176.462 174.600 -0.021 0.000 1.005 154 S CA 1.137 59.321 58.200 -0.027 0.000 0.949 154 S CB -1.250 61.942 63.200 -0.015 0.000 0.774 154 S HN 1.248 nan 8.310 nan 0.000 0.510 155 G N 1.038 109.827 108.800 -0.017 0.000 2.179 155 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 155 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 155 G C -0.026 174.866 174.900 -0.014 0.000 1.010 155 G CA 0.669 45.761 45.100 -0.014 0.000 0.736 155 G HN 0.597 nan 8.290 nan 0.000 0.513 156 M N 0.889 120.485 119.600 -0.006 0.000 2.274 156 M HA 0.474 4.955 4.480 0.001 0.000 0.344 156 M C 0.057 176.360 176.300 0.005 0.000 1.161 156 M CA 0.072 55.371 55.300 -0.002 0.000 1.126 156 M CB 0.895 33.514 32.600 0.032 0.000 1.522 156 M HN 0.064 nan 8.290 nan 0.000 0.461 157 T N 5.277 119.827 114.554 -0.007 0.000 2.749 157 T HA 0.577 4.928 4.350 0.001 0.000 0.287 157 T C -1.207 173.465 174.700 -0.047 0.000 0.970 157 T CA -0.484 61.619 62.100 0.005 0.000 0.980 157 T CB 0.593 69.467 68.868 0.009 0.000 0.924 157 T HN 0.504 nan 8.240 nan 0.000 0.456 158 L N 5.131 126.272 121.223 -0.138 0.000 2.441 158 L HA 0.426 4.767 4.340 0.001 0.000 0.270 158 L C -1.245 175.409 176.870 -0.360 0.000 0.973 158 L CA -0.474 54.265 54.840 -0.168 0.000 0.842 158 L CB 1.229 43.237 42.059 -0.084 0.000 1.239 158 L HN 0.629 nan 8.230 nan 0.000 0.406 159 H N 6.574 125.659 119.070 0.024 0.000 2.504 159 H HA 0.512 5.068 4.556 0.001 0.000 0.322 159 H C -0.736 174.520 175.328 -0.121 0.000 1.055 159 H CA -0.395 55.647 56.048 -0.010 0.000 1.231 159 H CB 1.778 31.558 29.762 0.031 0.000 1.417 159 H HN 0.515 nan 8.280 nan 0.000 0.472 160 I N 4.119 124.660 120.570 -0.047 0.000 2.355 160 I HA 0.333 4.503 4.170 0.001 0.000 0.288 160 I C 0.157 176.195 176.117 -0.132 0.000 0.999 160 I CA -0.416 60.783 61.300 -0.167 0.000 1.163 160 I CB 1.046 38.863 38.000 -0.305 0.000 1.316 160 I HN 0.290 nan 8.210 nan 0.000 0.454 161 R N 5.436 125.889 120.500 -0.079 0.000 2.451 161 R HA 0.307 4.648 4.340 0.001 0.000 0.307 161 R C -0.821 175.466 176.300 -0.021 0.000 0.965 161 R CA -0.732 55.358 56.100 -0.017 0.000 0.865 161 R CB 2.508 32.871 30.300 0.105 0.000 1.174 161 R HN 0.588 nan 8.270 nan 0.000 0.455 162 Q N 4.288 124.055 119.800 -0.055 0.000 2.337 162 Q HA 0.177 4.517 4.340 0.001 0.000 0.255 162 Q C 0.182 176.174 176.000 -0.013 0.000 0.997 162 Q CA -0.116 55.664 55.803 -0.039 0.000 0.925 162 Q CB 0.833 29.536 28.738 -0.059 0.000 1.212 162 Q HN 0.683 nan 8.270 nan 0.000 0.436 163 L N 2.527 123.747 121.223 -0.004 0.000 2.513 163 L HA 0.479 4.820 4.340 0.001 0.000 0.222 163 L C 0.407 177.273 176.870 -0.006 0.000 1.096 163 L CA 0.080 54.915 54.840 -0.009 0.000 0.857 163 L CB 0.321 42.368 42.059 -0.019 0.000 1.026 163 L HN 0.628 nan 8.230 nan 0.000 0.469 164 A N -0.411 122.411 122.820 0.002 0.000 2.599 164 A HA 0.727 5.048 4.320 0.001 0.000 0.294 164 A C -0.715 176.886 177.584 0.027 0.000 1.055 164 A CA 0.101 52.146 52.037 0.012 0.000 0.683 164 A CB 1.273 20.280 19.000 0.011 0.000 1.278 164 A HN 0.069 nan 8.150 nan 0.000 0.412 165 G N -0.046 108.777 108.800 0.038 0.000 2.308 165 G HA2 0.461 4.422 3.960 0.001 0.000 0.288 165 G HA3 0.461 4.422 3.960 0.001 0.000 0.288 165 G C -0.597 174.336 174.900 0.056 0.000 1.722 165 G CA 0.261 45.397 45.100 0.061 0.000 0.924 165 G HN 0.698 nan 8.290 nan 0.000 0.732 166 E N 0.195 120.436 120.200 0.069 0.000 2.419 166 E HA 0.098 4.448 4.350 0.001 0.000 0.197 166 E C 0.973 177.594 176.600 0.036 0.000 0.920 166 E CA -0.462 55.965 56.400 0.046 0.000 1.085 166 E CB 0.338 30.063 29.700 0.042 0.000 1.084 166 E HN 0.407 nan 8.360 nan 0.000 0.490 167 N N 1.117 119.834 118.700 0.028 0.000 2.475 167 N HA 0.006 4.746 4.740 0.001 0.000 0.267 167 N C 0.382 175.913 175.510 0.036 0.000 1.169 167 N CA 0.098 53.124 53.050 -0.040 0.000 0.947 167 N CB 1.247 39.562 38.487 -0.286 0.000 1.061 167 N HN -0.028 nan 8.380 nan 0.000 0.466 168 S N 2.432 118.160 115.700 0.047 0.000 2.382 168 S HA -0.164 4.307 4.470 0.001 0.000 0.228 168 S C 1.435 176.147 174.600 0.187 0.000 1.027 168 S CA 0.826 59.084 58.200 0.096 0.000 0.991 168 S CB -0.377 62.856 63.200 0.055 0.000 0.823 168 S HN 0.706 nan 8.310 nan 0.000 0.469 169 H N 1.106 120.234 119.070 0.097 0.000 2.267 169 H HA -0.086 4.470 4.556 0.001 0.000 0.297 169 H C 1.923 177.449 175.328 0.331 0.000 1.080 169 H CA 2.245 58.444 56.048 0.251 0.000 1.278 169 H CB -0.543 29.337 29.762 0.197 0.000 1.365 169 H HN 0.590 nan 8.280 nan 0.000 0.489 170 H N -0.955 118.226 119.070 0.185 0.000 2.422 170 H HA -0.104 4.453 4.556 0.001 0.000 0.298 170 H C 2.407 177.781 175.328 0.077 0.000 1.098 170 H CA 0.918 57.023 56.048 0.095 0.000 1.315 170 H CB 0.128 29.955 29.762 0.108 0.000 1.382 170 H HN 0.339 nan 8.280 nan 0.000 0.523 171 I N 0.383 121.092 120.570 0.232 0.000 2.233 171 I HA -0.236 3.934 4.170 0.001 0.000 0.243 171 I C 2.110 178.329 176.117 0.170 0.000 1.093 171 I CA 1.074 62.470 61.300 0.159 0.000 1.380 171 I CB -0.035 38.040 38.000 0.126 0.000 1.067 171 I HN 0.214 nan 8.210 nan 0.000 0.413 172 I N 0.320 121.032 120.570 0.235 0.000 2.252 172 I HA -0.260 3.910 4.170 0.001 0.000 0.245 172 I C 2.554 178.878 176.117 0.345 0.000 1.102 172 I CA 1.332 62.839 61.300 0.345 0.000 1.385 172 I CB -0.302 37.983 38.000 0.473 0.000 1.064 172 I HN 0.263 nan 8.210 nan 0.000 0.414 173 E N 1.376 121.676 120.200 0.166 0.000 2.046 173 E HA -0.194 4.157 4.350 0.001 0.000 0.190 173 E C 2.315 178.956 176.600 0.067 0.000 0.982 173 E CA 1.130 57.549 56.400 0.033 0.000 0.800 173 E CB -0.035 29.569 29.700 -0.159 0.000 0.756 173 E HN 0.430 nan 8.360 nan 0.000 0.449 174 A N 0.279 123.135 122.820 0.060 0.000 1.978 174 A HA -0.189 4.131 4.320 0.001 0.000 0.220 174 A C 2.336 179.965 177.584 0.075 0.000 1.170 174 A CA 2.047 54.111 52.037 0.045 0.000 0.636 174 A CB -0.925 18.101 19.000 0.043 0.000 0.810 174 A HN 0.338 nan 8.150 nan 0.000 0.448 175 T N -1.104 113.513 114.554 0.105 0.000 2.821 175 T HA -0.060 4.290 4.350 0.001 0.000 0.267 175 T C 1.424 176.157 174.700 0.055 0.000 1.046 175 T CA 1.387 63.511 62.100 0.040 0.000 1.139 175 T CB -0.370 68.515 68.868 0.028 0.000 0.871 175 T HN 0.445 nan 8.240 nan 0.000 0.454 176 F N 1.236 121.275 119.950 0.148 0.000 2.407 176 F HA 0.132 4.660 4.527 0.001 0.000 0.299 176 F C 2.293 178.162 175.800 0.114 0.000 1.097 176 F CA 0.733 58.858 58.000 0.209 0.000 1.422 176 F CB -0.069 38.978 39.000 0.078 0.000 1.067 176 F HN 0.033 nan 8.300 nan 0.000 0.539 177 K N -0.286 120.177 120.400 0.104 0.000 2.044 177 K HA -0.014 4.307 4.320 0.001 0.000 0.204 177 K C 2.302 178.947 176.600 0.076 0.000 1.049 177 K CA 1.051 57.273 56.287 -0.107 0.000 0.945 177 K CB -0.315 32.033 32.500 -0.252 0.000 0.724 177 K HN 0.161 nan 8.250 nan 0.000 0.440 178 A N 0.723 123.643 122.820 0.167 0.000 1.968 178 A HA -0.130 4.190 4.320 0.001 0.000 0.217 178 A C 1.916 179.641 177.584 0.234 0.000 1.169 178 A CA 0.854 53.058 52.037 0.279 0.000 0.638 178 A CB -0.576 18.557 19.000 0.221 0.000 0.812 178 A HN 0.327 nan 8.150 nan 0.000 0.446 179 F N 1.381 121.345 119.950 0.024 0.000 2.095 179 F HA -0.143 4.384 4.527 0.001 0.000 0.298 179 F C 2.509 178.382 175.800 0.122 0.000 1.104 179 F CA 1.030 59.040 58.000 0.016 0.000 1.232 179 F CB -0.770 38.209 39.000 -0.037 0.000 0.987 179 F HN 0.256 nan 8.300 nan 0.000 0.475 180 A N 0.761 123.634 122.820 0.088 0.000 1.865 180 A HA -0.215 4.106 4.320 0.001 0.000 0.217 180 A C 2.436 179.980 177.584 -0.067 0.000 1.191 180 A CA 1.897 53.958 52.037 0.039 0.000 0.623 180 A CB -0.769 18.317 19.000 0.144 0.000 0.826 180 A HN 0.437 nan 8.150 nan 0.000 0.444 181 R N -0.960 119.485 120.500 -0.092 0.000 2.115 181 R HA 0.010 4.350 4.340 0.001 0.000 0.226 181 R C 2.309 178.482 176.300 -0.212 0.000 1.100 181 R CA 1.062 57.002 56.100 -0.267 0.000 0.980 181 R CB -0.325 29.604 30.300 -0.618 0.000 0.875 181 R HN 0.537 nan 8.270 nan 0.000 0.445 182 A N 0.887 123.670 122.820 -0.062 0.000 1.975 182 A HA 0.003 4.323 4.320 0.001 0.000 0.215 182 A C 2.040 179.615 177.584 -0.014 0.000 1.170 182 A CA 0.332 52.383 52.037 0.024 0.000 0.656 182 A CB -0.207 18.865 19.000 0.122 0.000 0.821 182 A HN 0.180 nan 8.150 nan 0.000 0.449 183 L N -0.443 120.729 121.223 -0.085 0.000 2.093 183 L HA -0.128 4.213 4.340 0.001 0.000 0.208 183 L C 2.662 179.603 176.870 0.119 0.000 1.085 183 L CA 1.791 56.594 54.840 -0.062 0.000 0.755 183 L CB -0.445 41.475 42.059 -0.231 0.000 0.904 183 L HN 0.573 nan 8.230 nan 0.000 0.435 184 R N -0.102 120.449 120.500 0.085 0.000 2.082 184 R HA -0.274 4.067 4.340 0.001 0.000 0.234 184 R C 2.291 178.597 176.300 0.010 0.000 1.136 184 R CA 2.146 58.248 56.100 0.004 0.000 0.935 184 R CB -0.463 29.714 30.300 -0.205 0.000 0.842 184 R HN 0.395 nan 8.270 nan 0.000 0.430 185 Q N -0.415 119.374 119.800 -0.017 0.000 2.118 185 Q HA -0.261 4.079 4.340 0.001 0.000 0.211 185 Q C 1.934 177.963 176.000 0.048 0.000 0.998 185 Q CA 2.412 58.223 55.803 0.014 0.000 0.872 185 Q CB -0.231 28.528 28.738 0.035 0.000 0.925 185 Q HN 0.573 nan 8.270 nan 0.000 0.414 186 A N -0.270 122.582 122.820 0.053 0.000 1.929 186 A HA -0.131 4.189 4.320 0.001 0.000 0.216 186 A C 2.109 179.717 177.584 0.040 0.000 1.176 186 A CA 1.757 53.825 52.037 0.051 0.000 0.628 186 A CB -0.672 18.342 19.000 0.023 0.000 0.816 186 A HN 0.640 nan 8.150 nan 0.000 0.444 187 T N -1.913 112.674 114.554 0.054 0.000 3.043 187 T HA 0.088 4.439 4.350 0.001 0.000 0.263 187 T C 0.658 175.390 174.700 0.054 0.000 1.094 187 T CA 0.278 62.412 62.100 0.056 0.000 1.127 187 T CB -0.266 68.664 68.868 0.103 0.000 0.905 187 T HN 0.515 nan 8.240 nan 0.000 0.490 188 E N 2.764 122.993 120.200 0.049 0.000 2.415 188 E HA 0.208 4.559 4.350 0.001 0.000 0.262 188 E C 0.428 177.047 176.600 0.032 0.000 1.038 188 E CA -0.076 56.344 56.400 0.033 0.000 0.921 188 E CB 0.658 30.368 29.700 0.017 0.000 0.950 188 E HN 0.541 nan 8.360 nan 0.000 0.438 189 T N -0.099 114.470 114.554 0.025 0.000 2.898 189 T HA 0.102 4.453 4.350 0.001 0.000 0.301 189 T C -0.185 174.530 174.700 0.025 0.000 1.049 189 T CA -0.911 61.203 62.100 0.024 0.000 1.095 189 T CB 1.241 70.121 68.868 0.019 0.000 0.976 189 T HN 0.335 nan 8.240 nan 0.000 0.539 190 D N 1.807 122.224 120.400 0.028 0.000 2.375 190 D HA 0.387 5.027 4.640 0.001 0.000 0.247 190 D C -2.521 173.793 176.300 0.023 0.000 1.061 190 D CA -2.417 51.601 54.000 0.029 0.000 0.834 190 D CB 1.478 42.303 40.800 0.041 0.000 1.247 190 D HN 0.354 nan 8.370 nan 0.000 0.489 191 P HA 0.270 nan 4.420 nan 0.000 0.268 191 P C 0.167 177.477 177.300 0.016 0.000 1.485 191 P CA -0.133 62.976 63.100 0.015 0.000 1.102 191 P CB -0.303 31.404 31.700 0.011 0.000 1.501 192 R N 0.000 120.511 120.500 0.018 0.000 2.786 192 R HA 0.000 4.341 4.340 0.001 0.000 0.208 192 R CA 0.000 56.111 56.100 0.018 0.000 0.921 192 R CB 0.000 30.312 30.300 0.020 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535