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 3dgc_1_R DATA FIRST_RESID 23 DATA SEQUENCE DLLQHVKFQS SNFENILTWD SGPEGTPDTV YSIEYKTYGE RDWVAKKGcQ DATA SEQUENCE RITRKScDLT VETGDLQELY YARVTAVSAG GRSATKMTDR FSSLQHTTLK DATA SEQUENCE PPDVTcISKV RSIQMIVHPT PTPIRAGDGH RLTLEDIFHD LFYHLELQVN DATA SEQUENCE RTYQMHLGGK QREYEFFGLT PDTEFLGTIM ICVPTWAKES APYMcRVKTL DATA SEQUENCE PD 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.298 176.300 -0.003 0.000 2.045 23 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 23 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 24 L N 0.023 121.248 121.223 0.003 0.000 2.286 24 L HA 0.349 4.688 4.340 -0.002 0.000 0.203 24 L C -0.128 176.784 176.870 0.072 0.000 1.068 24 L CA 0.447 55.305 54.840 0.029 0.000 0.811 24 L CB 0.534 42.600 42.059 0.011 0.000 0.989 24 L HN 0.038 nan 8.230 nan 0.000 0.467 25 L N 0.166 121.413 121.223 0.040 0.000 2.341 25 L HA 0.453 4.792 4.340 -0.002 0.000 0.278 25 L C -0.885 175.977 176.870 -0.012 0.000 1.005 25 L CA 0.022 54.892 54.840 0.050 0.000 0.818 25 L CB 1.673 43.737 42.059 0.009 0.000 1.259 25 L HN 0.070 nan 8.230 nan 0.000 0.418 26 Q N 2.626 122.408 119.800 -0.029 0.000 2.462 26 Q HA 0.407 4.746 4.340 -0.002 0.000 0.285 26 Q C -1.102 174.840 176.000 -0.098 0.000 1.035 26 Q CA -1.019 54.675 55.803 -0.182 0.000 0.799 26 Q CB 2.122 30.588 28.738 -0.453 0.000 1.452 26 Q HN 0.718 nan 8.270 nan 0.000 0.404 27 H N -1.412 117.695 119.070 0.062 0.000 2.677 27 H HA -0.124 4.431 4.556 -0.002 0.000 0.321 27 H C -0.795 174.579 175.328 0.077 0.000 1.171 27 H CA -0.307 55.774 56.048 0.054 0.000 1.139 27 H CB -1.508 28.272 29.762 0.031 0.000 1.515 27 H HN 0.126 nan 8.280 nan 0.000 0.423 28 V N 2.135 122.151 119.914 0.169 0.000 2.405 28 V HA 0.219 4.338 4.120 -0.002 0.000 0.264 28 V C 0.608 176.748 176.094 0.076 0.000 1.048 28 V CA 0.562 62.936 62.300 0.123 0.000 0.966 28 V CB 0.830 32.675 31.823 0.038 0.000 1.015 28 V HN 0.475 nan 8.190 nan 0.000 0.477 29 K N 3.837 124.249 120.400 0.020 0.000 2.579 29 K HA 0.596 4.915 4.320 -0.002 0.000 0.284 29 K C -1.453 175.050 176.600 -0.161 0.000 0.990 29 K CA -0.961 55.315 56.287 -0.018 0.000 0.880 29 K CB 1.449 33.980 32.500 0.052 0.000 1.488 29 K HN 0.174 nan 8.250 nan 0.000 0.425 30 F N 0.980 120.885 119.950 -0.075 0.000 2.384 30 F HA 0.271 4.797 4.527 -0.001 0.000 0.338 30 F C 0.264 175.994 175.800 -0.116 0.000 1.103 30 F CA 0.015 57.883 58.000 -0.221 0.000 1.157 30 F CB 1.771 40.357 39.000 -0.690 0.000 1.167 30 F HN 0.473 nan 8.300 nan 0.000 0.529 31 Q N 2.008 121.854 119.800 0.076 0.000 2.341 31 Q HA 0.378 4.717 4.340 -0.002 0.000 0.268 31 Q C -0.997 175.049 176.000 0.077 0.000 1.013 31 Q CA -0.333 55.493 55.803 0.039 0.000 0.798 31 Q CB 1.850 30.576 28.738 -0.019 0.000 1.253 31 Q HN 0.526 nan 8.270 nan 0.000 0.457 32 S N 2.227 117.983 115.700 0.093 0.000 2.519 32 S HA 0.763 5.232 4.470 -0.002 0.000 0.309 32 S C -1.460 173.140 174.600 -0.001 0.000 1.100 32 S CA -0.425 57.829 58.200 0.090 0.000 1.059 32 S CB 0.967 64.295 63.200 0.214 0.000 1.008 32 S HN 0.453 nan 8.310 nan 0.000 0.478 33 S N 4.251 119.942 115.700 -0.015 0.000 2.736 33 S HA 0.451 4.920 4.470 -0.002 0.000 0.285 33 S C -0.599 173.991 174.600 -0.017 0.000 1.163 33 S CA -0.520 57.660 58.200 -0.033 0.000 1.025 33 S CB 0.131 63.326 63.200 -0.008 0.000 1.030 33 S HN 0.864 nan 8.310 nan 0.000 0.486 34 N N 2.861 121.533 118.700 -0.048 0.000 2.725 34 N HA -0.195 4.545 4.740 -0.002 0.000 0.251 34 N C -0.082 175.562 175.510 0.224 0.000 1.031 34 N CA 1.258 54.359 53.050 0.085 0.000 0.720 34 N CB -1.873 36.680 38.487 0.110 0.000 0.930 34 N HN 0.777 nan 8.380 nan 0.000 0.543 35 F N -2.826 117.143 119.950 0.030 0.000 2.973 35 F HA -0.308 4.219 4.527 -0.001 0.000 0.299 35 F C 0.883 176.698 175.800 0.026 0.000 0.737 35 F CA 1.385 59.397 58.000 0.020 0.000 1.151 35 F CB -1.353 37.631 39.000 -0.027 0.000 1.440 35 F HN 0.409 nan 8.300 nan 0.000 0.367 36 E N 1.910 122.190 120.200 0.134 0.000 2.105 36 E HA 0.196 4.545 4.350 -0.002 0.000 0.285 36 E C -0.292 176.357 176.600 0.082 0.000 1.055 36 E CA -0.436 56.018 56.400 0.090 0.000 0.843 36 E CB 0.409 30.143 29.700 0.057 0.000 1.067 36 E HN 0.169 nan 8.360 nan 0.000 0.398 37 N N 6.470 125.222 118.700 0.087 0.000 2.485 37 N HA 0.244 4.983 4.740 -0.002 0.000 0.243 37 N C -0.722 174.847 175.510 0.099 0.000 0.987 37 N CA -0.356 52.753 53.050 0.098 0.000 0.940 37 N CB 0.868 39.386 38.487 0.053 0.000 1.122 37 N HN 0.449 nan 8.380 nan 0.000 0.509 38 I N 2.308 122.923 120.570 0.075 0.000 2.354 38 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 38 I C 0.233 176.317 176.117 -0.054 0.000 0.989 38 I CA -0.938 60.369 61.300 0.012 0.000 1.188 38 I CB 1.305 39.289 38.000 -0.028 0.000 1.342 38 I HN 0.248 nan 8.210 nan 0.000 0.457 39 L N 7.532 128.683 121.223 -0.119 0.000 2.305 39 L HA 0.563 4.902 4.340 -0.002 0.000 0.281 39 L C 0.386 177.225 176.870 -0.052 0.000 1.085 39 L CA 0.538 55.235 54.840 -0.238 0.000 0.813 39 L CB 1.075 42.984 42.059 -0.249 0.000 1.157 39 L HN 0.875 nan 8.230 nan 0.000 0.436 40 T N 0.984 115.505 114.554 -0.055 0.000 2.901 40 T HA 0.858 5.207 4.350 -0.002 0.000 0.293 40 T C -1.006 173.746 174.700 0.086 0.000 1.084 40 T CA -0.595 61.379 62.100 -0.210 0.000 1.008 40 T CB 1.448 70.171 68.868 -0.242 0.000 1.170 40 T HN 0.827 nan 8.240 nan 0.000 0.509 41 W N -0.406 120.793 121.300 -0.168 0.000 2.989 41 W HA 0.758 5.417 4.660 -0.002 0.000 0.344 41 W C -1.926 174.513 176.519 -0.133 0.000 1.233 41 W CA -0.822 56.439 57.345 -0.141 0.000 1.187 41 W CB 0.348 29.687 29.460 -0.203 0.000 1.443 41 W HN 0.639 nan 8.180 nan 0.000 0.573 42 D N 0.176 120.647 120.400 0.118 0.000 2.553 42 D HA 0.569 5.208 4.640 -0.002 0.000 0.249 42 D C -1.028 175.340 176.300 0.113 0.000 1.062 42 D CA -0.617 53.403 54.000 0.033 0.000 1.085 42 D CB 2.035 42.864 40.800 0.048 0.000 1.350 42 D HN 0.295 nan 8.370 nan 0.000 0.575 43 S N -0.669 115.084 115.700 0.088 0.000 2.475 43 S HA 0.651 5.120 4.470 -0.002 0.000 0.298 43 S C 0.401 175.025 174.600 0.040 0.000 1.119 43 S CA -0.778 57.499 58.200 0.129 0.000 1.085 43 S CB 1.690 64.984 63.200 0.156 0.000 1.028 43 S HN 0.493 nan 8.310 nan 0.000 0.489 44 G N 2.484 111.298 108.800 0.023 0.000 2.508 44 G HA2 0.354 4.313 3.960 -0.002 0.000 0.278 44 G HA3 0.354 4.313 3.960 -0.002 0.000 0.278 44 G C -1.877 173.023 174.900 0.000 0.000 1.389 44 G CA -1.183 43.905 45.100 -0.019 0.000 1.050 44 G HN 0.427 nan 8.290 nan 0.000 0.522 45 P HA -0.118 nan 4.420 nan 0.000 0.211 45 P C 1.015 178.318 177.300 0.006 0.000 1.181 45 P CA 1.274 64.374 63.100 0.001 0.000 0.929 45 P CB 0.090 31.788 31.700 -0.002 0.000 0.789 46 E N -0.325 119.877 120.200 0.003 0.000 2.357 46 E HA 0.163 4.512 4.350 -0.002 0.000 0.194 46 E C 0.963 177.568 176.600 0.008 0.000 1.177 46 E CA 0.032 56.434 56.400 0.003 0.000 0.998 46 E CB -1.273 28.425 29.700 -0.003 0.000 1.106 46 E HN 0.205 nan 8.360 nan 0.000 0.470 47 G N -0.332 108.480 108.800 0.020 0.000 2.562 47 G HA2 0.420 4.379 3.960 -0.002 0.000 0.275 47 G HA3 0.420 4.379 3.960 -0.002 0.000 0.275 47 G C -0.156 174.760 174.900 0.028 0.000 1.196 47 G CA -0.027 45.094 45.100 0.036 0.000 0.908 47 G HN 0.181 nan 8.290 nan 0.000 0.524 48 T N -1.416 113.157 114.554 0.032 0.000 2.843 48 T HA 0.551 4.900 4.350 -0.002 0.000 0.302 48 T C -2.227 172.494 174.700 0.035 0.000 1.232 48 T CA -1.107 61.005 62.100 0.021 0.000 1.009 48 T CB 1.917 70.785 68.868 -0.000 0.000 1.254 48 T HN 0.154 nan 8.240 nan 0.000 0.504 49 P HA 0.113 nan 4.420 nan 0.000 0.222 49 P C 0.447 177.764 177.300 0.028 0.000 1.153 49 P CA 0.828 63.950 63.100 0.038 0.000 0.798 49 P CB -0.093 31.622 31.700 0.025 0.000 0.796 50 D N -2.436 117.965 120.400 0.001 0.000 2.325 50 D HA -0.010 4.630 4.640 -0.002 0.000 0.225 50 D C -0.142 176.122 176.300 -0.059 0.000 1.096 50 D CA 0.013 54.003 54.000 -0.017 0.000 0.844 50 D CB -0.943 39.846 40.800 -0.020 0.000 0.925 50 D HN -0.095 nan 8.370 nan 0.000 0.513 51 T N 0.890 115.392 114.554 -0.086 0.000 2.870 51 T HA 0.336 4.685 4.350 -0.002 0.000 0.300 51 T C 0.382 174.838 174.700 -0.408 0.000 0.989 51 T CA -0.648 61.308 62.100 -0.240 0.000 1.139 51 T CB 1.299 70.017 68.868 -0.250 0.000 0.920 51 T HN 0.191 nan 8.240 nan 0.000 0.537 52 V N 2.130 121.781 119.914 -0.439 0.000 2.732 52 V HA 0.761 4.880 4.120 -0.002 0.000 0.310 52 V C -1.357 174.388 176.094 -0.582 0.000 1.053 52 V CA -1.074 61.009 62.300 -0.362 0.000 0.957 52 V CB 0.864 32.601 31.823 -0.144 0.000 1.018 52 V HN 0.761 nan 8.190 nan 0.000 0.452 53 Y N 1.015 121.333 120.300 0.031 0.000 2.462 53 Y HA 0.763 5.312 4.550 -0.001 0.000 0.346 53 Y C 0.338 176.194 175.900 -0.073 0.000 0.976 53 Y CA -0.663 57.405 58.100 -0.054 0.000 1.044 53 Y CB 2.561 41.000 38.460 -0.034 0.000 1.230 53 Y HN 0.723 nan 8.280 nan 0.000 0.455 54 S N 3.081 118.779 115.700 -0.004 0.000 2.561 54 S HA 0.654 5.124 4.470 -0.002 0.000 0.303 54 S C -1.123 173.417 174.600 -0.100 0.000 1.110 54 S CA -0.494 57.686 58.200 -0.032 0.000 1.034 54 S CB 0.953 64.125 63.200 -0.046 0.000 1.010 54 S HN 0.380 nan 8.310 nan 0.000 0.482 55 I N 2.731 123.271 120.570 -0.051 0.000 2.441 55 I HA 0.459 4.628 4.170 -0.002 0.000 0.295 55 I C 0.226 176.382 176.117 0.065 0.000 0.994 55 I CA -0.187 61.084 61.300 -0.048 0.000 1.144 55 I CB 1.514 39.501 38.000 -0.021 0.000 1.314 55 I HN 0.610 nan 8.210 nan 0.000 0.445 56 E N 4.691 124.946 120.200 0.090 0.000 2.369 56 E HA 0.654 5.003 4.350 -0.002 0.000 0.270 56 E C -1.720 175.164 176.600 0.473 0.000 0.909 56 E CA -0.840 55.684 56.400 0.206 0.000 0.775 56 E CB 2.951 32.700 29.700 0.082 0.000 1.270 56 E HN 0.504 nan 8.360 nan 0.000 0.445 57 Y N -0.964 119.621 120.300 0.476 0.000 2.597 57 Y HA 0.655 5.204 4.550 -0.002 0.000 0.340 57 Y C -1.184 174.915 175.900 0.331 0.000 1.097 57 Y CA -1.168 57.221 58.100 0.481 0.000 1.037 57 Y CB 1.391 40.034 38.460 0.305 0.000 1.305 57 Y HN 0.515 nan 8.280 nan 0.000 0.463 58 K N -0.168 120.367 120.400 0.224 0.000 2.548 58 K HA 0.716 5.035 4.320 -0.002 0.000 0.282 58 K C -1.746 174.986 176.600 0.221 0.000 1.006 58 K CA -0.941 55.297 56.287 -0.083 0.000 0.892 58 K CB 2.047 34.048 32.500 -0.832 0.000 1.499 58 K HN 0.673 nan 8.250 nan 0.000 0.433 59 T N 1.789 116.409 114.554 0.109 0.000 2.795 59 T HA 0.147 4.496 4.350 -0.002 0.000 0.282 59 T C -1.160 173.572 174.700 0.052 0.000 0.980 59 T CA -0.355 61.774 62.100 0.048 0.000 1.012 59 T CB 0.124 68.973 68.868 -0.032 0.000 0.936 59 T HN 0.437 nan 8.240 nan 0.000 0.457 60 Y N 2.444 122.723 120.300 -0.035 0.000 2.620 60 Y HA 0.353 4.902 4.550 -0.002 0.000 0.330 60 Y C 1.236 177.120 175.900 -0.026 0.000 1.186 60 Y CA 0.662 58.805 58.100 0.072 0.000 1.467 60 Y CB -0.230 38.274 38.460 0.073 0.000 1.262 60 Y HN 0.942 nan 8.280 nan 0.000 0.550 61 G N 3.885 112.487 108.800 -0.331 0.000 2.179 61 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 61 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 61 G C -0.019 174.765 174.900 -0.193 0.000 0.990 61 G CA 0.080 44.944 45.100 -0.393 0.000 0.646 61 G HN 0.612 nan 8.290 nan 0.000 0.517 62 E N -1.055 119.064 120.200 -0.135 0.000 2.281 62 E HA 0.632 4.981 4.350 -0.002 0.000 0.262 62 E C 0.957 177.481 176.600 -0.127 0.000 0.933 62 E CA -1.067 55.266 56.400 -0.112 0.000 0.809 62 E CB 1.292 30.935 29.700 -0.094 0.000 1.242 62 E HN 0.149 nan 8.360 nan 0.000 0.418 63 R N 0.307 120.744 120.500 -0.104 0.000 2.128 63 R HA 0.073 4.412 4.340 -0.002 0.000 0.211 63 R C -0.187 176.041 176.300 -0.120 0.000 1.067 63 R CA 0.467 56.510 56.100 -0.094 0.000 1.010 63 R CB 0.244 30.519 30.300 -0.042 0.000 0.922 63 R HN 0.469 nan 8.270 nan 0.000 0.457 64 D N -0.345 119.991 120.400 -0.106 0.000 2.264 64 D HA 0.072 4.711 4.640 -0.002 0.000 0.249 64 D C -0.629 175.581 176.300 -0.150 0.000 1.070 64 D CA -0.065 53.894 54.000 -0.067 0.000 0.912 64 D CB 0.870 41.663 40.800 -0.012 0.000 1.193 64 D HN -0.073 nan 8.370 nan 0.000 0.427 65 W N 0.687 121.952 121.300 -0.058 0.000 2.376 65 W HA 0.406 5.065 4.660 -0.001 0.000 0.322 65 W C -0.160 176.251 176.519 -0.180 0.000 1.160 65 W CA -0.581 56.702 57.345 -0.103 0.000 1.218 65 W CB 1.074 30.492 29.460 -0.068 0.000 1.205 65 W HN -0.061 nan 8.180 nan 0.000 0.559 66 V N 3.214 123.044 119.914 -0.139 0.000 2.555 66 V HA 0.659 4.778 4.120 -0.002 0.000 0.302 66 V C 0.183 176.147 176.094 -0.217 0.000 1.038 66 V CA -1.333 60.797 62.300 -0.283 0.000 0.887 66 V CB 1.154 32.633 31.823 -0.573 0.000 0.991 66 V HN 0.636 nan 8.190 nan 0.000 0.434 67 A N 3.576 126.379 122.820 -0.028 0.000 2.388 67 A HA 0.582 4.901 4.320 -0.002 0.000 0.257 67 A C 0.054 177.742 177.584 0.174 0.000 1.095 67 A CA -0.300 51.775 52.037 0.063 0.000 0.791 67 A CB 0.321 19.351 19.000 0.050 0.000 1.029 67 A HN 0.748 nan 8.150 nan 0.000 0.489 68 K N 2.200 122.746 120.400 0.242 0.000 2.250 68 K HA 0.221 4.541 4.320 -0.002 0.000 0.285 68 K C 0.804 177.501 176.600 0.161 0.000 1.097 68 K CA -0.110 56.349 56.287 0.286 0.000 0.913 68 K CB 0.684 33.343 32.500 0.266 0.000 1.179 68 K HN 0.611 nan 8.250 nan 0.000 0.462 69 K N 2.906 123.393 120.400 0.144 0.000 2.097 69 K HA -0.184 4.135 4.320 -0.002 0.000 0.214 69 K C 1.361 178.008 176.600 0.079 0.000 1.052 69 K CA 2.384 58.729 56.287 0.096 0.000 0.932 69 K CB -0.554 31.998 32.500 0.086 0.000 0.716 69 K HN 0.786 nan 8.250 nan 0.000 0.455 70 G N -2.163 106.684 108.800 0.079 0.000 2.985 70 G HA2 -0.012 3.948 3.960 -0.002 0.000 0.209 70 G HA3 -0.012 3.948 3.960 -0.002 0.000 0.209 70 G C 0.081 175.029 174.900 0.080 0.000 1.165 70 G CA 0.388 45.529 45.100 0.068 0.000 0.776 70 G HN 0.360 nan 8.290 nan 0.000 0.541 71 c N 1.778 120.435 118.600 0.094 0.000 2.808 71 c HA 0.451 5.020 4.570 -0.002 0.000 0.261 71 c C -0.305 173.843 174.090 0.096 0.000 1.574 71 c CA -1.218 55.178 56.329 0.112 0.000 1.611 71 c CB -0.848 41.741 42.510 0.132 0.000 2.726 71 c HN 0.248 nan 8.230 nan 0.000 0.528 72 Q N 1.005 120.853 119.800 0.079 0.000 2.331 72 Q HA 0.419 4.758 4.340 -0.002 0.000 0.267 72 Q C 0.229 176.261 176.000 0.053 0.000 1.006 72 Q CA -0.260 55.575 55.803 0.054 0.000 0.818 72 Q CB 1.486 30.248 28.738 0.041 0.000 1.276 72 Q HN 0.470 nan 8.270 nan 0.000 0.450 73 R N 0.629 121.154 120.500 0.042 0.000 3.525 73 R HA -0.187 4.152 4.340 -0.002 0.000 0.276 73 R C 0.340 176.680 176.300 0.066 0.000 1.116 73 R CA 0.534 56.651 56.100 0.029 0.000 0.745 73 R CB -2.377 27.928 30.300 0.009 0.000 1.185 73 R HN 0.743 nan 8.270 nan 0.000 0.454 74 I N -3.439 117.211 120.570 0.134 0.000 2.677 74 I HA 0.327 4.496 4.170 -0.002 0.000 0.305 74 I C 1.682 177.949 176.117 0.250 0.000 0.988 74 I CA -0.081 61.321 61.300 0.171 0.000 1.260 74 I CB 1.584 39.703 38.000 0.199 0.000 1.410 74 I HN 0.055 nan 8.210 nan 0.000 0.523 75 T N 1.632 116.308 114.554 0.205 0.000 3.037 75 T HA 0.154 4.504 4.350 -0.002 0.000 0.251 75 T C 1.002 175.866 174.700 0.272 0.000 1.079 75 T CA -0.376 61.866 62.100 0.237 0.000 1.067 75 T CB -0.023 68.917 68.868 0.119 0.000 0.948 75 T HN 0.809 nan 8.240 nan 0.000 0.496 76 R N 0.915 121.519 120.500 0.174 0.000 2.822 76 R HA 0.345 4.684 4.340 -0.002 0.000 0.277 76 R C -0.088 176.163 176.300 -0.082 0.000 1.102 76 R CA -0.464 55.654 56.100 0.031 0.000 1.207 76 R CB 0.214 30.502 30.300 -0.020 0.000 1.139 76 R HN 0.065 nan 8.270 nan 0.000 0.557 77 K N 0.549 120.676 120.400 -0.456 0.000 3.010 77 K HA 0.165 4.484 4.320 -0.002 0.000 0.211 77 K C -1.127 174.434 176.600 -1.733 0.000 1.146 77 K CA -0.197 55.331 56.287 -1.266 0.000 1.070 77 K CB 0.907 32.804 32.500 -1.005 0.000 0.908 77 K HN 0.789 nan 8.250 nan 0.000 0.463 78 S N -1.160 113.827 115.700 -1.188 0.000 2.558 78 S HA 0.413 4.882 4.470 -0.002 0.000 0.277 78 S C -1.359 173.142 174.600 -0.166 0.000 1.143 78 S CA -0.971 56.793 58.200 -0.727 0.000 0.865 78 S CB 1.787 64.733 63.200 -0.422 0.000 1.102 78 S HN 0.214 nan 8.310 nan 0.000 0.454 79 c N 2.409 121.030 118.600 0.035 0.000 2.642 79 c HA 0.603 5.172 4.570 -0.002 0.000 0.344 79 c C -1.125 172.993 174.090 0.046 0.000 1.110 79 c CA -0.356 56.041 56.329 0.114 0.000 1.298 79 c CB 0.721 43.377 42.510 0.244 0.000 1.827 79 c HN 1.024 nan 8.230 nan 0.000 0.467 80 D N 4.191 124.605 120.400 0.024 0.000 2.342 80 D HA 0.192 4.831 4.640 -0.002 0.000 0.260 80 D C 0.437 176.735 176.300 -0.003 0.000 1.278 80 D CA 0.349 54.353 54.000 0.008 0.000 0.910 80 D CB 0.644 41.446 40.800 0.003 0.000 1.079 80 D HN 0.728 nan 8.370 nan 0.000 0.496 81 L N 3.406 124.629 121.223 0.000 0.000 2.965 81 L HA 0.054 4.393 4.340 -0.002 0.000 0.254 81 L C 2.016 178.828 176.870 -0.096 0.000 1.220 81 L CA -0.158 54.645 54.840 -0.061 0.000 1.023 81 L CB 0.280 42.349 42.059 0.018 0.000 1.355 81 L HN 0.299 nan 8.230 nan 0.000 0.545 82 T N -0.039 114.489 114.554 -0.043 0.000 2.635 82 T HA -0.203 4.146 4.350 -0.002 0.000 0.267 82 T C 2.011 176.668 174.700 -0.071 0.000 1.040 82 T CA 1.646 63.728 62.100 -0.030 0.000 1.156 82 T CB -0.061 68.811 68.868 0.005 0.000 0.863 82 T HN 0.141 nan 8.240 nan 0.000 0.430 83 V N 1.291 121.156 119.914 -0.081 0.000 2.358 83 V HA -0.129 3.990 4.120 -0.002 0.000 0.246 83 V C 2.499 178.511 176.094 -0.137 0.000 1.047 83 V CA 1.713 63.964 62.300 -0.082 0.000 1.035 83 V CB -0.682 31.107 31.823 -0.057 0.000 0.658 83 V HN 0.390 nan 8.190 nan 0.000 0.452 84 E N 0.631 120.679 120.200 -0.253 0.000 2.204 84 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 84 E C 1.756 178.074 176.600 -0.470 0.000 0.990 84 E CA 1.470 57.617 56.400 -0.421 0.000 0.821 84 E CB -0.331 28.771 29.700 -0.998 0.000 0.750 84 E HN 0.786 nan 8.360 nan 0.000 0.477 85 T N -3.597 110.647 114.554 -0.517 0.000 3.269 85 T HA 0.362 4.711 4.350 -0.002 0.000 0.269 85 T C 1.198 175.751 174.700 -0.246 0.000 0.993 85 T CA -0.052 61.511 62.100 -0.896 0.000 0.909 85 T CB 0.589 68.982 68.868 -0.792 0.000 1.115 85 T HN 0.089 nan 8.240 nan 0.000 0.543 86 G N 0.436 109.188 108.800 -0.080 0.000 3.141 86 G HA2 0.105 4.064 3.960 -0.002 0.000 0.218 86 G HA3 0.105 4.064 3.960 -0.002 0.000 0.218 86 G C 0.107 175.029 174.900 0.036 0.000 1.170 86 G CA -0.333 44.765 45.100 -0.003 0.000 0.769 86 G HN 0.496 nan 8.290 nan 0.000 0.546 87 D N 0.980 121.477 120.400 0.163 0.000 2.380 87 D HA 0.169 4.808 4.640 -0.002 0.000 0.230 87 D C 1.513 177.855 176.300 0.070 0.000 1.154 87 D CA -0.431 53.633 54.000 0.107 0.000 0.859 87 D CB 0.928 41.817 40.800 0.149 0.000 1.045 87 D HN 0.023 nan 8.370 nan 0.000 0.495 88 L N 2.837 124.039 121.223 -0.034 0.000 2.642 88 L HA -0.111 4.228 4.340 -0.002 0.000 0.236 88 L C 1.998 178.833 176.870 -0.059 0.000 1.169 88 L CA 0.681 55.475 54.840 -0.076 0.000 0.851 88 L CB -0.072 41.878 42.059 -0.181 0.000 0.968 88 L HN 0.427 nan 8.230 nan 0.000 0.453 89 Q N -0.967 118.805 119.800 -0.046 0.000 2.352 89 Q HA 0.068 4.407 4.340 -0.002 0.000 0.212 89 Q C 0.218 176.167 176.000 -0.084 0.000 0.888 89 Q CA 0.087 55.861 55.803 -0.048 0.000 0.934 89 Q CB 0.797 29.512 28.738 -0.038 0.000 1.093 89 Q HN 0.384 nan 8.270 nan 0.000 0.523 90 E N 0.180 120.299 120.200 -0.136 0.000 2.239 90 E HA 0.422 4.771 4.350 -0.002 0.000 0.261 90 E C -0.599 175.752 176.600 -0.415 0.000 1.016 90 E CA -0.424 55.786 56.400 -0.316 0.000 0.882 90 E CB 1.611 31.004 29.700 -0.513 0.000 1.190 90 E HN 0.101 nan 8.360 nan 0.000 0.415 91 L N 1.099 122.030 121.223 -0.486 0.000 2.370 91 L HA 0.517 4.856 4.340 -0.002 0.000 0.266 91 L C -0.888 175.709 176.870 -0.455 0.000 1.002 91 L CA -0.819 53.816 54.840 -0.341 0.000 0.818 91 L CB 1.081 43.072 42.059 -0.113 0.000 1.325 91 L HN 0.512 nan 8.230 nan 0.000 0.418 92 Y N -0.045 120.240 120.300 -0.025 0.000 2.698 92 Y HA 0.612 5.161 4.550 -0.002 0.000 0.332 92 Y C -1.128 174.768 175.900 -0.008 0.000 1.119 92 Y CA -0.926 57.226 58.100 0.086 0.000 1.109 92 Y CB 1.888 40.463 38.460 0.192 0.000 1.308 92 Y HN 0.230 nan 8.280 nan 0.000 0.499 93 Y N -0.141 120.441 120.300 0.470 0.000 2.524 93 Y HA 0.759 5.308 4.550 -0.001 0.000 0.347 93 Y C -0.492 175.775 175.900 0.611 0.000 1.005 93 Y CA -1.173 57.209 58.100 0.470 0.000 1.025 93 Y CB 2.384 41.025 38.460 0.302 0.000 1.275 93 Y HN 0.672 nan 8.280 nan 0.000 0.460 94 A N 2.892 126.168 122.820 0.760 0.000 2.475 94 A HA 0.955 5.274 4.320 -0.002 0.000 0.301 94 A C -1.310 176.474 177.584 0.334 0.000 1.059 94 A CA -1.008 51.359 52.037 0.551 0.000 0.710 94 A CB 1.748 20.871 19.000 0.206 0.000 1.288 94 A HN 0.813 nan 8.150 nan 0.000 0.408 95 R N 0.508 121.093 120.500 0.141 0.000 2.651 95 R HA 0.755 5.094 4.340 -0.002 0.000 0.278 95 R C -1.880 174.281 176.300 -0.232 0.000 1.010 95 R CA -0.690 55.341 56.100 -0.115 0.000 0.896 95 R CB 1.631 31.727 30.300 -0.341 0.000 1.211 95 R HN 0.342 nan 8.270 nan 0.000 0.456 96 V N 1.710 121.434 119.914 -0.316 0.000 2.547 96 V HA 0.477 4.596 4.120 -0.002 0.000 0.299 96 V C -0.264 175.648 176.094 -0.304 0.000 1.040 96 V CA -0.600 61.431 62.300 -0.449 0.000 0.913 96 V CB 2.025 33.334 31.823 -0.856 0.000 0.992 96 V HN 0.876 nan 8.190 nan 0.000 0.449 97 T N 4.016 118.427 114.554 -0.238 0.000 2.833 97 T HA 0.634 4.983 4.350 -0.002 0.000 0.297 97 T C -0.032 174.594 174.700 -0.122 0.000 1.015 97 T CA -0.210 61.789 62.100 -0.168 0.000 0.963 97 T CB 1.246 70.016 68.868 -0.164 0.000 0.955 97 T HN 0.922 nan 8.240 nan 0.000 0.449 98 A N 3.209 125.970 122.820 -0.098 0.000 2.309 98 A HA 0.729 5.048 4.320 -0.002 0.000 0.298 98 A C -0.260 177.216 177.584 -0.181 0.000 1.165 98 A CA -0.538 51.403 52.037 -0.159 0.000 0.821 98 A CB 0.598 19.571 19.000 -0.045 0.000 1.102 98 A HN 0.660 nan 8.150 nan 0.000 0.500 99 V N 2.765 122.533 119.914 -0.243 0.000 2.349 99 V HA 0.335 4.454 4.120 -0.002 0.000 0.284 99 V C 0.593 176.582 176.094 -0.175 0.000 1.014 99 V CA -0.396 61.804 62.300 -0.167 0.000 0.826 99 V CB 1.094 32.835 31.823 -0.136 0.000 1.009 99 V HN 0.995 nan 8.190 nan 0.000 0.431 100 S N 3.735 119.359 115.700 -0.127 0.000 2.614 100 S HA 0.514 4.983 4.470 -0.002 0.000 0.265 100 S C 1.748 176.301 174.600 -0.077 0.000 1.303 100 S CA 0.277 58.416 58.200 -0.102 0.000 1.000 100 S CB 1.515 64.674 63.200 -0.068 0.000 0.935 100 S HN 1.048 nan 8.310 nan 0.000 0.551 101 A N 2.758 125.541 122.820 -0.061 0.000 1.985 101 A HA -0.110 4.209 4.320 -0.002 0.000 0.223 101 A C 1.919 179.480 177.584 -0.040 0.000 1.189 101 A CA 2.315 54.325 52.037 -0.045 0.000 0.658 101 A CB -1.568 17.412 19.000 -0.032 0.000 0.820 101 A HN 1.113 nan 8.150 nan 0.000 0.464 102 G N -2.657 106.120 108.800 -0.038 0.000 3.026 102 G HA2 0.384 4.343 3.960 -0.002 0.000 0.208 102 G HA3 0.384 4.343 3.960 -0.002 0.000 0.208 102 G C 1.174 176.052 174.900 -0.036 0.000 1.169 102 G CA 0.661 45.742 45.100 -0.032 0.000 0.788 102 G HN 1.738 nan 8.290 nan 0.000 0.533 103 G N -0.451 108.322 108.800 -0.045 0.000 2.157 103 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.248 103 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.248 103 G C 0.512 175.382 174.900 -0.049 0.000 0.979 103 G CA 0.270 45.343 45.100 -0.046 0.000 0.650 103 G HN 0.732 nan 8.290 nan 0.000 0.529 104 R N 1.303 121.773 120.500 -0.050 0.000 2.490 104 R HA 0.619 4.958 4.340 -0.002 0.000 0.280 104 R C 0.703 176.966 176.300 -0.062 0.000 1.077 104 R CA 0.663 56.734 56.100 -0.049 0.000 1.065 104 R CB 0.650 30.925 30.300 -0.041 0.000 1.003 104 R HN 0.654 nan 8.270 nan 0.000 0.470 105 S N 1.789 117.453 115.700 -0.061 0.000 2.667 105 S HA 0.927 5.397 4.470 -0.002 0.000 0.292 105 S C -1.245 173.316 174.600 -0.066 0.000 1.126 105 S CA -0.456 57.700 58.200 -0.074 0.000 0.881 105 S CB 2.052 65.205 63.200 -0.078 0.000 1.132 105 S HN 0.846 nan 8.310 nan 0.000 0.492 106 A N 0.699 123.474 122.820 -0.075 0.000 2.565 106 A HA 0.695 5.014 4.320 -0.002 0.000 0.298 106 A C -0.749 176.782 177.584 -0.088 0.000 1.062 106 A CA -0.691 51.306 52.037 -0.068 0.000 0.723 106 A CB 1.183 20.155 19.000 -0.046 0.000 1.282 106 A HN 0.834 nan 8.150 nan 0.000 0.400 107 T N 2.063 116.558 114.554 -0.098 0.000 2.841 107 T HA 0.682 5.031 4.350 -0.002 0.000 0.283 107 T C -0.587 174.047 174.700 -0.111 0.000 1.000 107 T CA -0.456 61.565 62.100 -0.132 0.000 0.977 107 T CB 1.365 70.132 68.868 -0.168 0.000 0.979 107 T HN 0.583 nan 8.240 nan 0.000 0.446 108 K N 2.578 122.904 120.400 -0.123 0.000 2.523 108 K HA 0.597 4.917 4.320 -0.002 0.000 0.257 108 K C -0.889 175.669 176.600 -0.069 0.000 0.932 108 K CA -0.752 55.491 56.287 -0.074 0.000 0.812 108 K CB 2.511 34.981 32.500 -0.050 0.000 1.326 108 K HN 0.704 nan 8.250 nan 0.000 0.433 109 M N -0.542 119.065 119.600 0.011 0.000 2.662 109 M HA 0.484 4.963 4.480 -0.002 0.000 0.310 109 M C 0.238 176.644 176.300 0.178 0.000 1.204 109 M CA -0.651 54.709 55.300 0.100 0.000 0.891 109 M CB 1.657 34.370 32.600 0.188 0.000 1.732 109 M HN 0.593 nan 8.290 nan 0.000 0.467 110 T N -1.737 112.963 114.554 0.243 0.000 2.698 110 T HA 0.262 4.611 4.350 -0.002 0.000 0.295 110 T C -0.019 174.902 174.700 0.369 0.000 1.007 110 T CA -0.471 61.789 62.100 0.268 0.000 0.980 110 T CB 0.367 69.414 68.868 0.298 0.000 1.036 110 T HN 0.691 nan 8.240 nan 0.000 0.526 111 D N -0.167 120.426 120.400 0.322 0.000 2.433 111 D HA 0.230 4.870 4.640 -0.002 0.000 0.255 111 D C 0.456 176.844 176.300 0.146 0.000 1.226 111 D CA -0.562 53.606 54.000 0.280 0.000 1.015 111 D CB 0.452 41.390 40.800 0.229 0.000 1.091 111 D HN 0.553 nan 8.370 nan 0.000 0.527 112 R N 0.289 120.728 120.500 -0.102 0.000 2.538 112 R HA 0.038 4.377 4.340 -0.002 0.000 0.282 112 R C -0.811 175.369 176.300 -0.200 0.000 1.009 112 R CA 0.008 55.752 56.100 -0.594 0.000 1.063 112 R CB 0.062 30.024 30.300 -0.562 0.000 0.945 112 R HN 0.242 nan 8.270 nan 0.000 0.414 113 F N 3.204 122.942 119.950 -0.352 0.000 2.436 113 F HA 0.318 4.844 4.527 -0.001 0.000 0.340 113 F C -0.626 175.013 175.800 -0.268 0.000 1.113 113 F CA -0.390 57.454 58.000 -0.260 0.000 1.022 113 F CB 1.799 40.573 39.000 -0.378 0.000 1.128 113 F HN 0.388 nan 8.300 nan 0.000 0.466 114 S N 3.894 118.931 115.700 -1.106 0.000 2.733 114 S HA 0.284 4.753 4.470 -0.002 0.000 0.307 114 S C 0.666 174.519 174.600 -1.246 0.000 1.127 114 S CA -0.028 57.618 58.200 -0.924 0.000 1.097 114 S CB 0.570 63.460 63.200 -0.517 0.000 1.003 114 S HN 0.855 nan 8.310 nan 0.000 0.477 115 S N 5.417 120.386 115.700 -1.218 0.000 2.368 115 S HA -0.100 4.369 4.470 -0.002 0.000 0.225 115 S C 1.814 176.099 174.600 -0.524 0.000 1.030 115 S CA 0.872 58.609 58.200 -0.770 0.000 0.999 115 S CB -0.810 62.280 63.200 -0.184 0.000 0.844 115 S HN 0.719 nan 8.310 nan 0.000 0.459 116 L N 1.179 122.137 121.223 -0.441 0.000 2.129 116 L HA -0.185 4.155 4.340 -0.002 0.000 0.212 116 L C 3.154 179.456 176.870 -0.945 0.000 1.087 116 L CA 1.997 56.451 54.840 -0.642 0.000 0.757 116 L CB -0.499 41.037 42.059 -0.872 0.000 0.896 116 L HN 0.533 nan 8.230 nan 0.000 0.434 117 Q N -1.065 118.325 119.800 -0.683 0.000 2.165 117 Q HA -0.125 4.214 4.340 -0.002 0.000 0.197 117 Q C 1.961 177.926 176.000 -0.059 0.000 0.952 117 Q CA 0.906 56.559 55.803 -0.249 0.000 0.848 117 Q CB 0.132 28.855 28.738 -0.025 0.000 0.931 117 Q HN 0.614 nan 8.270 nan 0.000 0.470 118 H N -0.585 118.352 119.070 -0.222 0.000 2.497 118 H HA 0.085 4.640 4.556 -0.002 0.000 0.282 118 H C 0.447 175.709 175.328 -0.110 0.000 1.003 118 H CA 0.139 56.133 56.048 -0.090 0.000 1.307 118 H CB 0.564 30.362 29.762 0.060 0.000 1.437 118 H HN 0.102 nan 8.280 nan 0.000 0.544 119 T N 1.711 116.187 114.554 -0.131 0.000 2.946 119 T HA -0.002 4.347 4.350 -0.002 0.000 0.311 119 T C 0.396 174.984 174.700 -0.185 0.000 1.063 119 T CA -0.138 61.821 62.100 -0.235 0.000 1.139 119 T CB 0.531 69.006 68.868 -0.655 0.000 0.994 119 T HN 0.323 nan 8.240 nan 0.000 0.547 120 T N 3.538 118.013 114.554 -0.131 0.000 2.928 120 T HA 0.639 4.988 4.350 -0.002 0.000 0.284 120 T C -0.182 174.461 174.700 -0.095 0.000 1.008 120 T CA -1.055 60.988 62.100 -0.096 0.000 1.057 120 T CB 0.773 69.607 68.868 -0.057 0.000 1.018 120 T HN 0.459 nan 8.240 nan 0.000 0.493 121 L N 2.165 123.343 121.223 -0.075 0.000 2.296 121 L HA 0.475 4.814 4.340 -0.002 0.000 0.286 121 L C 0.638 177.506 176.870 -0.004 0.000 1.023 121 L CA -1.133 53.685 54.840 -0.037 0.000 0.812 121 L CB 1.465 43.491 42.059 -0.056 0.000 1.223 121 L HN 0.650 nan 8.230 nan 0.000 0.421 122 K N 2.860 123.274 120.400 0.024 0.000 2.149 122 K HA 0.282 4.601 4.320 -0.002 0.000 0.245 122 K C -2.319 174.316 176.600 0.058 0.000 1.024 122 K CA -1.530 54.781 56.287 0.039 0.000 0.899 122 K CB 0.073 32.600 32.500 0.046 0.000 1.038 122 K HN 0.268 nan 8.250 nan 0.000 0.496 123 P HA 0.077 nan 4.420 nan 0.000 0.268 123 P C -2.443 174.913 177.300 0.092 0.000 1.205 123 P CA -0.921 62.251 63.100 0.119 0.000 0.771 123 P CB -0.040 31.773 31.700 0.188 0.000 0.858 124 P HA -0.049 nan 4.420 nan 0.000 0.266 124 P C -0.407 176.821 177.300 -0.119 0.000 1.193 124 P CA 0.450 63.575 63.100 0.042 0.000 0.770 124 P CB 0.219 31.963 31.700 0.073 0.000 0.836 125 D N 2.707 123.055 120.400 -0.086 0.000 2.422 125 D HA 0.192 4.831 4.640 -0.002 0.000 0.227 125 D C -0.936 175.260 176.300 -0.175 0.000 1.190 125 D CA 0.126 54.048 54.000 -0.129 0.000 0.905 125 D CB -0.218 40.581 40.800 -0.001 0.000 1.034 125 D HN -0.118 nan 8.370 nan 0.000 0.507 126 V N 2.931 122.580 119.914 -0.442 0.000 2.715 126 V HA 0.547 4.666 4.120 -0.002 0.000 0.310 126 V C 0.289 176.242 176.094 -0.236 0.000 1.054 126 V CA -0.744 61.342 62.300 -0.356 0.000 0.928 126 V CB 2.320 33.881 31.823 -0.437 0.000 1.007 126 V HN 0.468 nan 8.190 nan 0.000 0.437 127 T N 2.276 116.822 114.554 -0.014 0.000 2.847 127 T HA 0.334 4.683 4.350 -0.002 0.000 0.291 127 T C -0.555 174.196 174.700 0.085 0.000 0.998 127 T CA -0.271 61.867 62.100 0.064 0.000 0.967 127 T CB 0.818 69.758 68.868 0.120 0.000 0.954 127 T HN 0.698 nan 8.240 nan 0.000 0.441 128 c N 4.793 123.464 118.600 0.118 0.000 2.285 128 c HA 0.577 5.146 4.570 -0.002 0.000 0.335 128 c C 0.423 174.557 174.090 0.073 0.000 1.267 128 c CA -1.009 55.382 56.329 0.104 0.000 1.762 128 c CB -1.270 41.315 42.510 0.126 0.000 2.365 128 c HN 0.760 nan 8.230 nan 0.000 0.527 129 I N 3.819 124.421 120.570 0.054 0.000 2.362 129 I HA 0.334 4.503 4.170 -0.002 0.000 0.289 129 I C 0.440 176.574 176.117 0.029 0.000 0.994 129 I CA 0.198 61.522 61.300 0.040 0.000 1.158 129 I CB 1.420 39.440 38.000 0.033 0.000 1.315 129 I HN 0.702 nan 8.210 nan 0.000 0.451 130 S N 6.132 121.851 115.700 0.032 0.000 2.541 130 S HA 0.624 5.093 4.470 -0.002 0.000 0.283 130 S C -0.427 174.189 174.600 0.027 0.000 1.196 130 S CA -0.801 57.415 58.200 0.027 0.000 1.062 130 S CB 2.087 65.314 63.200 0.046 0.000 1.009 130 S HN 0.576 nan 8.310 nan 0.000 0.502 131 K N 1.041 121.454 120.400 0.021 0.000 2.208 131 K HA 0.501 4.820 4.320 -0.002 0.000 0.241 131 K C 0.961 177.587 176.600 0.044 0.000 1.087 131 K CA -1.020 55.287 56.287 0.033 0.000 0.883 131 K CB 0.735 33.255 32.500 0.034 0.000 1.360 131 K HN 0.321 nan 8.250 nan 0.000 0.496 132 V N 0.901 120.846 119.914 0.053 0.000 2.295 132 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 132 V C 1.323 177.459 176.094 0.071 0.000 1.049 132 V CA 1.724 64.061 62.300 0.061 0.000 1.024 132 V CB -0.499 31.358 31.823 0.057 0.000 0.648 132 V HN 0.576 nan 8.190 nan 0.000 0.447 133 R N -0.412 120.131 120.500 0.071 0.000 2.590 133 R HA 0.303 4.642 4.340 -0.002 0.000 0.410 133 R C -0.105 176.229 176.300 0.056 0.000 1.010 133 R CA 0.340 56.486 56.100 0.078 0.000 1.155 133 R CB 0.975 31.334 30.300 0.100 0.000 1.455 133 R HN 0.601 nan 8.270 nan 0.000 0.567 134 S N -0.672 115.033 115.700 0.007 0.000 2.570 134 S HA 0.559 5.028 4.470 -0.002 0.000 0.270 134 S C -0.972 173.559 174.600 -0.115 0.000 1.149 134 S CA -0.938 57.218 58.200 -0.074 0.000 0.837 134 S CB 2.046 65.205 63.200 -0.069 0.000 1.124 134 S HN -0.076 nan 8.310 nan 0.000 0.465 135 I N 1.682 122.165 120.570 -0.145 0.000 2.436 135 I HA 0.471 4.640 4.170 -0.002 0.000 0.289 135 I C -0.158 175.949 176.117 -0.016 0.000 1.010 135 I CA -0.275 60.975 61.300 -0.084 0.000 1.098 135 I CB 1.526 39.437 38.000 -0.149 0.000 1.266 135 I HN 0.911 nan 8.210 nan 0.000 0.434 136 Q N 6.268 126.062 119.800 -0.010 0.000 2.282 136 Q HA 0.679 5.018 4.340 -0.002 0.000 0.260 136 Q C -1.401 174.630 176.000 0.051 0.000 0.964 136 Q CA -0.587 55.213 55.803 -0.004 0.000 0.880 136 Q CB 1.973 30.696 28.738 -0.025 0.000 1.286 136 Q HN 0.589 nan 8.270 nan 0.000 0.445 137 M N 4.500 124.144 119.600 0.074 0.000 2.197 137 M HA 0.440 4.920 4.480 -0.002 0.000 0.301 137 M C -1.199 175.125 176.300 0.040 0.000 0.987 137 M CA -0.689 54.664 55.300 0.088 0.000 0.921 137 M CB 1.652 34.342 32.600 0.150 0.000 1.569 137 M HN 0.467 nan 8.290 nan 0.000 0.431 138 I N 4.140 124.701 120.570 -0.015 0.000 2.339 138 I HA 0.416 4.585 4.170 -0.002 0.000 0.290 138 I C -0.221 175.750 176.117 -0.244 0.000 0.994 138 I CA -0.764 60.455 61.300 -0.136 0.000 1.191 138 I CB 1.483 39.414 38.000 -0.115 0.000 1.343 138 I HN 0.340 nan 8.210 nan 0.000 0.458 139 V N 6.509 126.217 119.914 -0.343 0.000 2.439 139 V HA 0.345 4.464 4.120 -0.002 0.000 0.282 139 V C 0.133 175.942 176.094 -0.475 0.000 1.039 139 V CA -0.575 61.495 62.300 -0.383 0.000 0.913 139 V CB 1.297 32.764 31.823 -0.593 0.000 0.983 139 V HN 0.582 nan 8.190 nan 0.000 0.460 140 H N 3.865 122.871 119.070 -0.106 0.000 2.529 140 H HA 0.384 4.939 4.556 -0.002 0.000 0.348 140 H C -2.449 172.878 175.328 -0.001 0.000 1.152 140 H CA -2.100 53.921 56.048 -0.045 0.000 1.202 140 H CB 2.093 31.828 29.762 -0.044 0.000 1.562 140 H HN 0.404 nan 8.280 nan 0.000 0.515 141 P HA -0.039 nan 4.420 nan 0.000 0.262 141 P C -0.395 176.973 177.300 0.112 0.000 1.182 141 P CA 0.425 63.598 63.100 0.121 0.000 0.761 141 P CB 0.387 32.150 31.700 0.105 0.000 0.795 142 T N 5.884 120.506 114.554 0.113 0.000 2.753 142 T HA 0.356 4.705 4.350 -0.002 0.000 0.297 142 T C -2.292 172.452 174.700 0.074 0.000 0.981 142 T CA -1.446 60.710 62.100 0.093 0.000 0.956 142 T CB 0.356 69.290 68.868 0.110 0.000 0.936 142 T HN 0.214 nan 8.240 nan 0.000 0.463 143 P HA 0.293 nan 4.420 nan 0.000 0.275 143 P C 0.001 177.316 177.300 0.025 0.000 1.228 143 P CA -0.333 62.784 63.100 0.027 0.000 0.786 143 P CB 0.656 32.370 31.700 0.024 0.000 0.927 144 T N -0.780 113.765 114.554 -0.015 0.000 2.888 144 T HA 0.539 4.888 4.350 -0.002 0.000 0.288 144 T C -2.349 172.321 174.700 -0.049 0.000 1.063 144 T CA -2.227 59.867 62.100 -0.009 0.000 1.010 144 T CB 1.338 70.162 68.868 -0.072 0.000 1.214 144 T HN 0.018 nan 8.240 nan 0.000 0.533 145 P HA 0.288 nan 4.420 nan 0.000 0.245 145 P C 0.018 177.257 177.300 -0.102 0.000 1.206 145 P CA -0.020 63.054 63.100 -0.043 0.000 0.781 145 P CB 0.017 31.718 31.700 0.002 0.000 0.994 146 I N 1.578 122.035 120.570 -0.188 0.000 2.581 146 I HA 0.014 4.183 4.170 -0.002 0.000 0.285 146 I C 0.966 176.946 176.117 -0.229 0.000 1.129 146 I CA 0.205 61.355 61.300 -0.250 0.000 1.397 146 I CB -0.343 37.395 38.000 -0.437 0.000 1.399 146 I HN -0.025 nan 8.210 nan 0.000 0.537 147 R N 4.751 125.146 120.500 -0.176 0.000 2.457 147 R HA 0.684 5.023 4.340 -0.002 0.000 0.284 147 R C -0.006 176.184 176.300 -0.183 0.000 1.024 147 R CA -0.527 55.468 56.100 -0.174 0.000 1.025 147 R CB 1.509 31.752 30.300 -0.096 0.000 1.063 147 R HN 0.692 nan 8.270 nan 0.000 0.493 148 A N 0.858 123.543 122.820 -0.226 0.000 2.239 148 A HA 0.520 4.839 4.320 -0.002 0.000 0.303 148 A C 1.444 179.010 177.584 -0.031 0.000 1.114 148 A CA 0.066 52.019 52.037 -0.140 0.000 0.871 148 A CB -0.002 18.905 19.000 -0.155 0.000 1.201 148 A HN 0.711 nan 8.150 nan 0.000 0.506 149 G N 0.312 109.118 108.800 0.009 0.000 2.491 149 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 149 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 149 G C 0.876 175.803 174.900 0.044 0.000 1.180 149 G CA 1.388 46.501 45.100 0.022 0.000 0.774 149 G HN 0.902 nan 8.290 nan 0.000 0.562 150 D N 0.399 120.852 120.400 0.089 0.000 2.392 150 D HA 0.080 4.719 4.640 -0.002 0.000 0.228 150 D C 1.779 178.140 176.300 0.102 0.000 1.003 150 D CA 1.180 55.235 54.000 0.093 0.000 0.917 150 D CB -0.511 40.347 40.800 0.095 0.000 0.890 150 D HN 0.645 nan 8.370 nan 0.000 0.532 151 G N 1.413 110.265 108.800 0.086 0.000 2.176 151 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 151 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 151 G C 0.412 175.346 174.900 0.057 0.000 0.979 151 G CA 0.433 45.561 45.100 0.047 0.000 0.641 151 G HN 0.817 nan 8.290 nan 0.000 0.530 152 H N 0.559 119.617 119.070 -0.019 0.000 2.544 152 H HA 0.628 5.184 4.556 -0.001 0.000 0.365 152 H C 0.388 175.698 175.328 -0.031 0.000 1.268 152 H CA -0.306 55.731 56.048 -0.020 0.000 1.400 152 H CB 0.543 30.296 29.762 -0.015 0.000 1.538 152 H HN 0.317 nan 8.280 nan 0.000 0.597 153 R N 1.046 121.456 120.500 -0.151 0.000 2.340 153 R HA 0.253 4.593 4.340 -0.002 0.000 0.300 153 R C -0.376 175.752 176.300 -0.286 0.000 1.069 153 R CA -0.657 55.320 56.100 -0.206 0.000 0.984 153 R CB 0.515 30.775 30.300 -0.066 0.000 1.003 153 R HN 0.321 nan 8.270 nan 0.000 0.459 154 L N 1.811 122.851 121.223 -0.304 0.000 2.375 154 L HA 0.274 4.613 4.340 -0.002 0.000 0.271 154 L C 0.917 177.695 176.870 -0.154 0.000 1.107 154 L CA 0.154 54.844 54.840 -0.250 0.000 0.806 154 L CB 1.486 43.366 42.059 -0.299 0.000 1.146 154 L HN 0.724 nan 8.230 nan 0.000 0.447 155 T N -1.135 113.367 114.554 -0.087 0.000 2.912 155 T HA 0.430 4.779 4.350 -0.002 0.000 0.280 155 T C 1.315 175.992 174.700 -0.038 0.000 0.989 155 T CA -0.785 61.300 62.100 -0.024 0.000 0.995 155 T CB 0.602 69.492 68.868 0.038 0.000 1.077 155 T HN 0.418 nan 8.240 nan 0.000 0.531 156 L N -0.058 121.200 121.223 0.057 0.000 2.079 156 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 156 L C 3.022 179.958 176.870 0.109 0.000 1.081 156 L CA 1.622 56.547 54.840 0.143 0.000 0.752 156 L CB -0.597 41.612 42.059 0.251 0.000 0.896 156 L HN 0.843 nan 8.230 nan 0.000 0.433 157 E N -0.043 120.213 120.200 0.093 0.000 2.110 157 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 157 E C 1.681 178.279 176.600 -0.004 0.000 0.988 157 E CA 1.139 57.588 56.400 0.080 0.000 0.804 157 E CB 0.132 29.905 29.700 0.121 0.000 0.745 157 E HN 0.438 nan 8.360 nan 0.000 0.458 158 D N 0.095 120.466 120.400 -0.048 0.000 2.144 158 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 158 D C 1.890 178.004 176.300 -0.309 0.000 0.978 158 D CA 0.884 54.823 54.000 -0.100 0.000 0.833 158 D CB -0.014 40.735 40.800 -0.086 0.000 0.961 158 D HN 0.265 nan 8.370 nan 0.000 0.470 159 I N -0.780 119.551 120.570 -0.398 0.000 2.277 159 I HA -0.113 4.056 4.170 -0.002 0.000 0.243 159 I C 0.376 176.035 176.117 -0.763 0.000 1.094 159 I CA 0.525 61.431 61.300 -0.657 0.000 1.393 159 I CB 0.044 37.513 38.000 -0.886 0.000 1.078 159 I HN -0.191 nan 8.210 nan 0.000 0.417 160 F N 1.239 121.056 119.950 -0.223 0.000 2.303 160 F HA 0.265 4.791 4.527 -0.002 0.000 0.368 160 F C 1.357 177.084 175.800 -0.121 0.000 1.105 160 F CA -0.561 57.370 58.000 -0.115 0.000 1.153 160 F CB 0.263 39.264 39.000 0.000 0.000 1.362 160 F HN 0.016 nan 8.300 nan 0.000 0.511 161 H N 1.341 120.541 119.070 0.218 0.000 2.456 161 H HA -0.125 4.430 4.556 -0.001 0.000 0.296 161 H C 1.435 176.855 175.328 0.154 0.000 1.079 161 H CA 1.648 57.785 56.048 0.148 0.000 1.322 161 H CB 0.054 29.881 29.762 0.108 0.000 1.388 161 H HN 0.592 nan 8.280 nan 0.000 0.538 162 D N 0.330 120.901 120.400 0.285 0.000 2.328 162 D HA -0.030 4.609 4.640 -0.002 0.000 0.221 162 D C 0.948 177.382 176.300 0.222 0.000 1.072 162 D CA -0.257 53.880 54.000 0.229 0.000 0.850 162 D CB -0.406 40.517 40.800 0.205 0.000 0.922 162 D HN 0.206 nan 8.370 nan 0.000 0.516 163 L N 1.196 122.515 121.223 0.160 0.000 2.525 163 L HA 0.182 4.521 4.340 -0.002 0.000 0.278 163 L C -0.670 176.199 176.870 -0.003 0.000 1.218 163 L CA -0.025 54.816 54.840 0.000 0.000 0.878 163 L CB 0.025 42.070 42.059 -0.024 0.000 1.127 163 L HN 0.055 nan 8.230 nan 0.000 0.492 164 F N 2.789 122.587 119.950 -0.253 0.000 2.668 164 F HA 0.555 5.081 4.527 -0.002 0.000 0.309 164 F C -1.845 173.739 175.800 -0.359 0.000 1.117 164 F CA -1.311 56.533 58.000 -0.259 0.000 0.951 164 F CB 0.786 39.759 39.000 -0.044 0.000 1.323 164 F HN 0.260 nan 8.300 nan 0.000 0.451 165 Y N 0.445 120.906 120.300 0.268 0.000 2.419 165 Y HA 0.515 5.064 4.550 -0.002 0.000 0.328 165 Y C -0.496 175.537 175.900 0.222 0.000 1.162 165 Y CA -0.602 57.552 58.100 0.090 0.000 1.174 165 Y CB 1.210 39.683 38.460 0.022 0.000 1.228 165 Y HN 0.808 nan 8.280 nan 0.000 0.473 166 H N 2.306 121.476 119.070 0.166 0.000 2.708 166 H HA 0.573 5.128 4.556 -0.002 0.000 0.320 166 H C -1.889 173.490 175.328 0.085 0.000 0.991 166 H CA -0.690 55.454 56.048 0.161 0.000 1.243 166 H CB 0.327 30.182 29.762 0.155 0.000 1.446 166 H HN 0.519 nan 8.280 nan 0.000 0.502 167 L N 3.682 124.732 121.223 -0.288 0.000 2.330 167 L HA 0.546 4.885 4.340 -0.002 0.000 0.271 167 L C -0.172 176.653 176.870 -0.075 0.000 1.013 167 L CA -0.476 54.279 54.840 -0.142 0.000 0.816 167 L CB 1.892 43.882 42.059 -0.115 0.000 1.287 167 L HN 0.665 nan 8.230 nan 0.000 0.435 168 E N 1.465 121.677 120.200 0.019 0.000 2.321 168 E HA 0.530 4.879 4.350 -0.002 0.000 0.278 168 E C -1.760 174.693 176.600 -0.244 0.000 0.902 168 E CA -0.791 55.590 56.400 -0.031 0.000 0.758 168 E CB 2.957 32.623 29.700 -0.057 0.000 1.213 168 E HN 0.294 nan 8.360 nan 0.000 0.426 169 L N 2.784 123.723 121.223 -0.472 0.000 2.342 169 L HA 0.317 4.656 4.340 -0.002 0.000 0.276 169 L C -0.978 175.751 176.870 -0.236 0.000 0.997 169 L CA -0.102 54.378 54.840 -0.601 0.000 0.838 169 L CB 1.357 42.637 42.059 -1.298 0.000 1.224 169 L HN 0.476 nan 8.230 nan 0.000 0.416 170 Q N 2.752 122.495 119.800 -0.095 0.000 2.243 170 Q HA 0.355 4.694 4.340 -0.002 0.000 0.252 170 Q C 0.648 176.709 176.000 0.102 0.000 0.909 170 Q CA -0.115 55.683 55.803 -0.008 0.000 0.922 170 Q CB 2.371 31.097 28.738 -0.020 0.000 1.215 170 Q HN 0.728 nan 8.270 nan 0.000 0.427 171 V N -0.667 119.326 119.914 0.133 0.000 3.151 171 V HA 0.261 4.380 4.120 -0.002 0.000 0.241 171 V C -0.140 175.959 176.094 0.008 0.000 1.173 171 V CA 0.738 63.113 62.300 0.125 0.000 1.154 171 V CB 0.082 32.101 31.823 0.326 0.000 0.898 171 V HN 0.913 nan 8.190 nan 0.000 0.473 172 N N -1.367 117.369 118.700 0.060 0.000 3.127 172 N HA 0.299 5.038 4.740 -0.002 0.000 0.239 172 N C 0.082 175.619 175.510 0.044 0.000 1.407 172 N CA -0.350 52.717 53.050 0.028 0.000 0.891 172 N CB 1.097 39.599 38.487 0.024 0.000 1.447 172 N HN -0.088 nan 8.380 nan 0.000 0.507 173 R N -0.437 120.076 120.500 0.022 0.000 2.204 173 R HA -0.106 4.233 4.340 -0.002 0.000 0.253 173 R C -0.040 176.285 176.300 0.041 0.000 1.172 173 R CA 2.382 58.495 56.100 0.021 0.000 0.994 173 R CB -0.769 29.537 30.300 0.010 0.000 0.874 173 R HN 0.821 nan 8.270 nan 0.000 0.462 174 T N -3.415 111.182 114.554 0.070 0.000 3.466 174 T HA 0.380 4.729 4.350 -0.002 0.000 0.297 174 T C -1.015 173.816 174.700 0.218 0.000 1.640 174 T CA -0.621 61.539 62.100 0.101 0.000 1.631 174 T CB 0.044 68.956 68.868 0.072 0.000 0.928 174 T HN 0.186 nan 8.240 nan 0.000 0.688 175 Y N 0.656 120.969 120.300 0.022 0.000 1.998 175 Y HA 0.212 4.761 4.550 -0.002 0.000 0.311 175 Y C -1.976 173.952 175.900 0.047 0.000 1.290 175 Y CA -0.760 57.364 58.100 0.040 0.000 1.671 175 Y CB 0.413 38.902 38.460 0.049 0.000 1.259 175 Y HN 0.598 nan 8.280 nan 0.000 0.382 176 Q N 6.099 125.695 119.800 -0.339 0.000 2.331 176 Q HA 0.712 5.051 4.340 -0.002 0.000 0.272 176 Q C -1.001 174.833 176.000 -0.275 0.000 1.062 176 Q CA -1.085 54.570 55.803 -0.247 0.000 0.806 176 Q CB 3.152 31.820 28.738 -0.115 0.000 1.312 176 Q HN 0.627 nan 8.270 nan 0.000 0.431 177 M N 2.912 122.414 119.600 -0.163 0.000 2.367 177 M HA 0.442 4.921 4.480 -0.002 0.000 0.339 177 M C -0.718 175.765 176.300 0.304 0.000 1.177 177 M CA -0.703 54.636 55.300 0.064 0.000 1.068 177 M CB 1.165 33.833 32.600 0.114 0.000 1.602 177 M HN 0.638 nan 8.290 nan 0.000 0.457 178 H N 1.847 121.013 119.070 0.161 0.000 2.954 178 H HA 0.697 5.252 4.556 -0.001 0.000 0.361 178 H C -2.215 173.125 175.328 0.020 0.000 1.122 178 H CA -0.977 55.136 56.048 0.107 0.000 1.217 178 H CB 0.849 30.605 29.762 -0.010 0.000 1.776 178 H HN 0.671 nan 8.280 nan 0.000 0.533 179 L N 1.613 122.757 121.223 -0.131 0.000 2.309 179 L HA 0.838 5.177 4.340 -0.002 0.000 0.261 179 L C 0.186 176.949 176.870 -0.178 0.000 1.021 179 L CA -0.876 53.807 54.840 -0.261 0.000 0.823 179 L CB 2.601 44.386 42.059 -0.457 0.000 1.366 179 L HN 0.991 nan 8.230 nan 0.000 0.423 180 G N -0.695 108.075 108.800 -0.050 0.000 2.703 180 G HA2 0.695 4.654 3.960 -0.002 0.000 0.294 180 G HA3 0.695 4.654 3.960 -0.002 0.000 0.294 180 G C -1.204 173.838 174.900 0.236 0.000 1.451 180 G CA 0.032 45.191 45.100 0.098 0.000 0.869 180 G HN 0.969 nan 8.290 nan 0.000 0.516 181 G N -0.600 108.422 108.800 0.370 0.000 2.341 181 G HA2 0.367 4.326 3.960 -0.002 0.000 0.293 181 G HA3 0.367 4.326 3.960 -0.002 0.000 0.293 181 G C -0.148 175.047 174.900 0.491 0.000 1.298 181 G CA -0.364 44.958 45.100 0.371 0.000 0.868 181 G HN 0.666 nan 8.290 nan 0.000 0.540 182 K N -0.286 120.320 120.400 0.343 0.000 2.367 182 K HA 0.119 4.438 4.320 -0.002 0.000 0.194 182 K C 0.976 177.777 176.600 0.335 0.000 1.027 182 K CA 0.249 56.731 56.287 0.326 0.000 1.075 182 K CB 0.439 33.058 32.500 0.199 0.000 0.845 182 K HN 0.581 nan 8.250 nan 0.000 0.529 183 Q N 0.185 120.125 119.800 0.232 0.000 2.407 183 Q HA 0.198 4.537 4.340 -0.002 0.000 0.214 183 Q C 0.836 176.862 176.000 0.042 0.000 1.043 183 Q CA -0.428 55.403 55.803 0.046 0.000 0.983 183 Q CB 0.542 29.188 28.738 -0.154 0.000 1.211 183 Q HN -0.194 nan 8.270 nan 0.000 0.564 184 R N 0.192 120.629 120.500 -0.106 0.000 2.156 184 R HA 0.084 4.423 4.340 -0.002 0.000 0.207 184 R C -0.188 175.971 176.300 -0.234 0.000 1.040 184 R CA 0.578 56.584 56.100 -0.158 0.000 1.013 184 R CB 0.123 30.316 30.300 -0.179 0.000 0.931 184 R HN 0.802 nan 8.270 nan 0.000 0.465 185 E N 0.887 120.870 120.200 -0.360 0.000 2.197 185 E HA 0.330 4.679 4.350 -0.002 0.000 0.281 185 E C -0.925 175.315 176.600 -0.601 0.000 0.995 185 E CA -0.458 55.746 56.400 -0.328 0.000 0.808 185 E CB 1.172 30.741 29.700 -0.219 0.000 1.093 185 E HN -0.002 nan 8.360 nan 0.000 0.394 186 Y N 0.305 120.513 120.300 -0.153 0.000 2.492 186 Y HA 0.358 4.907 4.550 -0.001 0.000 0.346 186 Y C -0.190 175.549 175.900 -0.269 0.000 0.997 186 Y CA -0.913 57.054 58.100 -0.223 0.000 1.025 186 Y CB 2.666 40.975 38.460 -0.253 0.000 1.263 186 Y HN 0.559 nan 8.280 nan 0.000 0.454 187 E N 2.487 122.515 120.200 -0.286 0.000 2.281 187 E HA 0.426 4.776 4.350 -0.002 0.000 0.266 187 E C -1.930 174.216 176.600 -0.756 0.000 0.893 187 E CA -0.613 55.500 56.400 -0.479 0.000 0.798 187 E CB 0.996 30.324 29.700 -0.620 0.000 1.245 187 E HN 0.467 nan 8.360 nan 0.000 0.410 188 F N 4.259 123.917 119.950 -0.488 0.000 2.424 188 F HA 0.371 4.897 4.527 -0.001 0.000 0.356 188 F C -0.056 175.461 175.800 -0.471 0.000 1.110 188 F CA -0.072 57.700 58.000 -0.380 0.000 1.161 188 F CB 0.449 39.296 39.000 -0.255 0.000 1.115 188 F HN 0.361 nan 8.300 nan 0.000 0.507 189 F N 0.135 120.136 119.950 0.085 0.000 2.509 189 F HA 0.615 5.141 4.527 -0.002 0.000 0.334 189 F C 0.991 176.822 175.800 0.051 0.000 1.060 189 F CA -0.847 57.178 58.000 0.042 0.000 0.997 189 F CB 1.416 40.427 39.000 0.018 0.000 1.271 189 F HN 0.584 nan 8.300 nan 0.000 0.488 190 G N 1.538 110.501 108.800 0.272 0.000 2.248 190 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.263 190 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.263 190 G C -1.140 173.842 174.900 0.136 0.000 1.082 190 G CA -0.678 44.527 45.100 0.175 0.000 0.863 190 G HN 0.291 nan 8.290 nan 0.000 0.495 191 L N 1.023 122.300 121.223 0.091 0.000 2.331 191 L HA 0.743 5.082 4.340 -0.002 0.000 0.275 191 L C 1.177 178.134 176.870 0.145 0.000 1.022 191 L CA -0.449 54.426 54.840 0.059 0.000 0.812 191 L CB 1.620 43.557 42.059 -0.204 0.000 1.257 191 L HN 0.418 nan 8.230 nan 0.000 0.435 192 T N 0.527 115.232 114.554 0.252 0.000 2.832 192 T HA 0.525 4.874 4.350 -0.002 0.000 0.296 192 T C -2.466 172.358 174.700 0.207 0.000 0.968 192 T CA -1.693 60.523 62.100 0.194 0.000 1.107 192 T CB 0.874 69.840 68.868 0.162 0.000 0.916 192 T HN 0.268 nan 8.240 nan 0.000 0.517 193 P HA 0.033 nan 4.420 nan 0.000 0.271 193 P C 0.565 177.932 177.300 0.111 0.000 1.233 193 P CA 0.093 63.263 63.100 0.116 0.000 0.795 193 P CB 0.171 31.918 31.700 0.078 0.000 0.936 194 D N -0.671 119.785 120.400 0.094 0.000 2.706 194 D HA -0.177 4.462 4.640 -0.002 0.000 0.230 194 D C -0.785 175.548 176.300 0.055 0.000 1.184 194 D CA 1.074 55.115 54.000 0.068 0.000 0.628 194 D CB -0.713 40.112 40.800 0.041 0.000 1.019 194 D HN 0.247 nan 8.370 nan 0.000 0.415 195 T N 0.610 115.224 114.554 0.099 0.000 2.924 195 T HA 0.423 4.772 4.350 -0.002 0.000 0.291 195 T C -0.225 174.416 174.700 -0.099 0.000 1.045 195 T CA -0.711 61.370 62.100 -0.033 0.000 1.015 195 T CB 2.423 71.250 68.868 -0.068 0.000 1.103 195 T HN 0.109 nan 8.240 nan 0.000 0.496 196 E N 0.693 120.683 120.200 -0.351 0.000 2.191 196 E HA 0.592 4.941 4.350 -0.002 0.000 0.278 196 E C -1.478 174.759 176.600 -0.605 0.000 0.972 196 E CA -0.515 55.720 56.400 -0.274 0.000 0.804 196 E CB 0.701 30.302 29.700 -0.165 0.000 1.110 196 E HN 0.398 nan 8.360 nan 0.000 0.394 197 F N 2.514 122.438 119.950 -0.043 0.000 2.599 197 F HA 0.385 4.911 4.527 -0.001 0.000 0.311 197 F C -0.852 174.894 175.800 -0.089 0.000 1.076 197 F CA -1.063 56.894 58.000 -0.071 0.000 0.937 197 F CB 1.248 40.188 39.000 -0.101 0.000 1.282 197 F HN 0.293 nan 8.300 nan 0.000 0.460 198 L N 2.133 123.400 121.223 0.073 0.000 2.276 198 L HA 0.817 5.156 4.340 -0.002 0.000 0.286 198 L C -0.202 176.633 176.870 -0.057 0.000 1.024 198 L CA -0.139 54.695 54.840 -0.011 0.000 0.826 198 L CB 0.773 42.811 42.059 -0.035 0.000 1.211 198 L HN 0.640 nan 8.230 nan 0.000 0.422 199 G N 2.876 111.633 108.800 -0.072 0.000 2.348 199 G HA2 0.578 4.537 3.960 -0.002 0.000 0.312 199 G HA3 0.578 4.537 3.960 -0.002 0.000 0.312 199 G C -0.838 174.020 174.900 -0.070 0.000 1.126 199 G CA -0.253 44.787 45.100 -0.100 0.000 0.865 199 G HN 0.558 nan 8.290 nan 0.000 0.474 200 T N 1.536 116.062 114.554 -0.046 0.000 2.928 200 T HA 0.516 4.865 4.350 -0.002 0.000 0.296 200 T C -0.800 173.932 174.700 0.052 0.000 1.000 200 T CA -0.097 62.000 62.100 -0.005 0.000 0.989 200 T CB 1.196 70.055 68.868 -0.015 0.000 1.005 200 T HN 0.361 nan 8.240 nan 0.000 0.442 201 I N 3.939 124.583 120.570 0.123 0.000 2.533 201 I HA 0.648 4.817 4.170 -0.002 0.000 0.290 201 I C -0.300 175.915 176.117 0.163 0.000 1.056 201 I CA -0.889 60.490 61.300 0.132 0.000 1.057 201 I CB 1.926 40.008 38.000 0.136 0.000 1.240 201 I HN 0.667 nan 8.210 nan 0.000 0.423 202 M N 4.953 124.649 119.600 0.160 0.000 2.572 202 M HA 0.737 5.216 4.480 -0.002 0.000 0.299 202 M C -1.622 174.741 176.300 0.105 0.000 1.205 202 M CA -0.623 54.756 55.300 0.130 0.000 0.876 202 M CB 2.383 35.039 32.600 0.093 0.000 1.728 202 M HN 0.307 nan 8.290 nan 0.000 0.458 203 I N 1.871 122.461 120.570 0.034 0.000 2.428 203 I HA 0.399 4.568 4.170 -0.002 0.000 0.289 203 I C -0.888 175.049 176.117 -0.299 0.000 1.019 203 I CA -0.457 60.774 61.300 -0.114 0.000 1.351 203 I CB 1.301 39.264 38.000 -0.061 0.000 1.412 203 I HN 0.747 nan 8.210 nan 0.000 0.513 204 C N 5.778 124.729 119.300 -0.583 0.000 2.396 204 C HA 0.517 4.976 4.460 -0.002 0.000 0.321 204 C C -0.089 174.517 174.990 -0.640 0.000 1.233 204 C CA -0.735 57.854 59.018 -0.715 0.000 1.440 204 C CB 1.418 28.402 27.740 -1.261 0.000 2.110 204 C HN 0.566 nan 8.230 nan 0.000 0.473 205 V N 6.873 126.560 119.914 -0.379 0.000 2.385 205 V HA 0.382 4.501 4.120 -0.002 0.000 0.277 205 V C -2.086 173.957 176.094 -0.085 0.000 1.012 205 V CA -1.572 60.592 62.300 -0.227 0.000 0.832 205 V CB 1.795 33.364 31.823 -0.423 0.000 1.028 205 V HN 0.726 nan 8.190 nan 0.000 0.436 206 P HA -0.099 nan 4.420 nan 0.000 0.216 206 P C 1.701 179.007 177.300 0.011 0.000 1.153 206 P CA 1.893 65.027 63.100 0.057 0.000 0.858 206 P CB 0.179 31.965 31.700 0.143 0.000 0.789 207 T N -2.023 112.541 114.554 0.017 0.000 2.685 207 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 207 T C 0.812 175.328 174.700 -0.307 0.000 1.034 207 T CA 1.523 63.547 62.100 -0.127 0.000 1.149 207 T CB -0.835 67.995 68.868 -0.064 0.000 0.860 207 T HN 0.265 nan 8.240 nan 0.000 0.449 208 W N 0.274 121.545 121.300 -0.048 0.000 3.123 208 W HA 0.667 5.326 4.660 -0.002 0.000 0.383 208 W C 1.031 177.494 176.519 -0.095 0.000 1.102 208 W CA -0.240 57.067 57.345 -0.064 0.000 1.865 208 W CB -0.354 29.054 29.460 -0.086 0.000 1.111 208 W HN 0.212 nan 8.180 nan 0.000 0.621 209 A N 0.692 123.543 122.820 0.052 0.000 2.704 209 A HA -0.289 4.030 4.320 -0.002 0.000 0.299 209 A C 0.527 178.101 177.584 -0.015 0.000 1.507 209 A CA 1.174 53.215 52.037 0.007 0.000 0.776 209 A CB -1.927 17.078 19.000 0.008 0.000 1.027 209 A HN 0.392 nan 8.150 nan 0.000 0.475 210 K N -0.442 119.920 120.400 -0.064 0.000 2.098 210 K HA 0.634 4.953 4.320 -0.002 0.000 0.258 210 K C 0.091 176.594 176.600 -0.163 0.000 0.973 210 K CA -0.375 55.834 56.287 -0.129 0.000 0.898 210 K CB 1.381 33.735 32.500 -0.243 0.000 1.057 210 K HN 0.521 nan 8.250 nan 0.000 0.447 211 E N 1.314 121.431 120.200 -0.138 0.000 2.307 211 E HA 0.102 4.451 4.350 -0.002 0.000 0.280 211 E C -1.207 175.336 176.600 -0.094 0.000 0.900 211 E CA -0.416 55.905 56.400 -0.131 0.000 0.790 211 E CB 1.419 31.060 29.700 -0.098 0.000 1.261 211 E HN 0.677 nan 8.360 nan 0.000 0.405 212 S N 2.409 118.058 115.700 -0.084 0.000 2.600 212 S HA 0.595 5.064 4.470 -0.002 0.000 0.265 212 S C 0.555 175.152 174.600 -0.004 0.000 1.325 212 S CA -0.421 57.757 58.200 -0.036 0.000 1.002 212 S CB 1.398 64.595 63.200 -0.005 0.000 0.921 212 S HN 0.597 nan 8.310 nan 0.000 0.554 213 A N 2.069 124.896 122.820 0.012 0.000 2.483 213 A HA 0.514 4.833 4.320 -0.002 0.000 0.238 213 A C -2.386 175.231 177.584 0.054 0.000 1.070 213 A CA -1.179 50.872 52.037 0.024 0.000 0.770 213 A CB -0.922 18.095 19.000 0.027 0.000 1.008 213 A HN 0.700 nan 8.150 nan 0.000 0.497 214 P HA 0.265 nan 4.420 nan 0.000 0.274 214 P C -1.092 176.272 177.300 0.107 0.000 1.231 214 P CA 0.143 63.287 63.100 0.075 0.000 0.790 214 P CB 0.361 32.085 31.700 0.040 0.000 0.951 215 Y N 2.779 123.093 120.300 0.023 0.000 2.352 215 Y HA 0.625 5.174 4.550 -0.001 0.000 0.339 215 Y C -0.830 175.077 175.900 0.011 0.000 0.992 215 Y CA -0.720 57.391 58.100 0.019 0.000 1.100 215 Y CB 1.070 39.544 38.460 0.025 0.000 1.192 215 Y HN 0.230 nan 8.280 nan 0.000 0.458 216 M N 7.109 126.218 119.600 -0.819 0.000 2.326 216 M HA 0.470 4.949 4.480 -0.002 0.000 0.306 216 M C -1.425 174.439 176.300 -0.726 0.000 1.054 216 M CA -0.834 54.131 55.300 -0.558 0.000 0.922 216 M CB 1.700 34.132 32.600 -0.279 0.000 1.632 216 M HN 0.826 nan 8.290 nan 0.000 0.436 217 c N 1.344 119.717 118.600 -0.378 0.000 2.381 217 c HA 0.708 5.277 4.570 -0.002 0.000 0.328 217 c C -0.412 173.632 174.090 -0.076 0.000 1.190 217 c CA -1.000 55.219 56.329 -0.184 0.000 1.369 217 c CB 1.142 43.677 42.510 0.041 0.000 2.029 217 c HN 1.069 nan 8.230 nan 0.000 0.448 218 R N 3.290 123.754 120.500 -0.060 0.000 2.202 218 R HA 0.671 5.010 4.340 -0.002 0.000 0.334 218 R C -0.076 176.231 176.300 0.012 0.000 1.036 218 R CA -0.113 55.972 56.100 -0.025 0.000 0.878 218 R CB 0.799 31.078 30.300 -0.036 0.000 1.067 218 R HN 1.024 nan 8.270 nan 0.000 0.457 219 V N 0.541 120.484 119.914 0.048 0.000 3.126 219 V HA 0.675 4.794 4.120 -0.002 0.000 0.314 219 V C -1.120 175.051 176.094 0.128 0.000 1.138 219 V CA -1.078 61.267 62.300 0.075 0.000 1.034 219 V CB 2.046 33.912 31.823 0.072 0.000 1.075 219 V HN 0.774 nan 8.190 nan 0.000 0.442 220 K N 1.380 121.851 120.400 0.119 0.000 2.443 220 K HA 0.583 4.902 4.320 -0.002 0.000 0.252 220 K C -0.231 176.459 176.600 0.151 0.000 0.933 220 K CA -0.199 56.176 56.287 0.146 0.000 0.792 220 K CB 2.050 34.591 32.500 0.068 0.000 1.185 220 K HN 1.120 nan 8.250 nan 0.000 0.425 221 T N 1.564 116.250 114.554 0.221 0.000 2.926 221 T HA 0.198 4.547 4.350 -0.002 0.000 0.307 221 T C 0.908 175.670 174.700 0.104 0.000 1.059 221 T CA -0.673 61.518 62.100 0.151 0.000 1.122 221 T CB 0.351 69.331 68.868 0.188 0.000 0.972 221 T HN 0.414 nan 8.240 nan 0.000 0.545 222 L N 3.284 124.551 121.223 0.075 0.000 2.482 222 L HA 0.144 4.483 4.340 -0.002 0.000 0.273 222 L C -1.154 175.751 176.870 0.058 0.000 1.228 222 L CA -1.734 53.141 54.840 0.058 0.000 0.827 222 L CB -0.147 41.940 42.059 0.047 0.000 1.099 222 L HN 0.477 nan 8.230 nan 0.000 0.494 223 P HA -0.182 nan 4.420 nan 0.000 0.203 223 P C -0.208 177.116 177.300 0.041 0.000 1.087 223 P CA 1.280 64.403 63.100 0.040 0.000 0.952 223 P CB 0.205 31.923 31.700 0.030 0.000 0.758 224 D N 0.000 120.422 120.400 0.036 0.000 6.856 224 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 224 D CA 0.000 54.021 54.000 0.034 0.000 0.868 224 D CB 0.000 40.822 40.800 0.037 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683