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 2v32_1_C DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.111 45.100 0.019 0.000 0.502 3 I N 1.711 122.306 120.570 0.041 0.000 2.406 3 I HA 0.458 4.613 4.170 -0.025 0.000 0.290 3 I C 0.857 177.044 176.117 0.117 0.000 0.999 3 I CA -0.660 60.656 61.300 0.027 0.000 1.124 3 I CB 1.028 38.996 38.000 -0.053 0.000 1.289 3 I HN 0.726 nan 8.210 nan 0.000 0.441 4 T N 4.128 118.735 114.554 0.089 0.000 2.927 4 T HA 0.637 4.972 4.350 -0.025 0.000 0.281 4 T C 0.304 175.077 174.700 0.122 0.000 0.998 4 T CA -0.864 61.297 62.100 0.101 0.000 1.019 4 T CB 1.228 70.136 68.868 0.067 0.000 1.061 4 T HN 0.327 nan 8.240 nan 0.000 0.518 5 L N 1.883 123.178 121.223 0.120 0.000 2.525 5 L HA 0.352 4.677 4.340 -0.025 0.000 0.278 5 L C 1.803 178.732 176.870 0.097 0.000 1.218 5 L CA 0.962 55.876 54.840 0.123 0.000 0.878 5 L CB -0.274 41.847 42.059 0.104 0.000 1.127 5 L HN 1.244 nan 8.230 nan 0.000 0.492 6 G N 1.861 110.722 108.800 0.102 0.000 2.241 6 G HA2 -0.230 3.715 3.960 -0.025 0.000 0.244 6 G HA3 -0.230 3.715 3.960 -0.025 0.000 0.244 6 G C 0.296 175.241 174.900 0.074 0.000 0.998 6 G CA -0.209 44.935 45.100 0.075 0.000 0.621 6 G HN 0.634 nan 8.290 nan 0.000 0.519 7 E N 0.381 120.636 120.200 0.091 0.000 2.398 7 E HA 0.381 4.716 4.350 -0.025 0.000 0.263 7 E C 0.541 177.208 176.600 0.112 0.000 1.046 7 E CA -0.294 56.155 56.400 0.081 0.000 0.908 7 E CB 1.475 31.214 29.700 0.066 0.000 0.963 7 E HN 0.135 nan 8.360 nan 0.000 0.431 8 V N 4.325 124.299 119.914 0.100 0.000 2.572 8 V HA -0.048 4.057 4.120 -0.025 0.000 0.291 8 V C 0.211 176.426 176.094 0.203 0.000 1.039 8 V CA 0.173 62.564 62.300 0.152 0.000 1.055 8 V CB -0.130 31.785 31.823 0.153 0.000 0.969 8 V HN 0.488 nan 8.190 nan 0.000 0.482 9 F N 7.714 127.748 119.950 0.140 0.000 2.518 9 F HA 0.287 4.800 4.527 -0.025 0.000 0.359 9 F C -1.624 174.339 175.800 0.273 0.000 1.118 9 F CA -1.895 56.200 58.000 0.159 0.000 1.287 9 F CB 0.609 39.726 39.000 0.196 0.000 1.132 9 F HN 0.386 nan 8.300 nan 0.000 0.587 10 P HA -0.140 nan 4.420 nan 0.000 0.257 10 P C -0.700 176.691 177.300 0.152 0.000 1.162 10 P CA 0.473 63.547 63.100 -0.042 0.000 0.762 10 P CB 0.224 31.827 31.700 -0.161 0.000 0.753 11 N N 4.169 122.810 118.700 -0.098 0.000 3.178 11 N HA 0.054 4.779 4.740 -0.025 0.000 0.300 11 N C -0.713 174.731 175.510 -0.110 0.000 1.242 11 N CA -0.369 52.489 53.050 -0.320 0.000 1.192 11 N CB -1.007 36.980 38.487 -0.833 0.000 1.463 11 N HN 0.144 nan 8.380 nan 0.000 0.539 12 F N -0.492 119.516 119.950 0.097 0.000 2.380 12 F HA 0.506 5.016 4.527 -0.028 0.000 0.325 12 F C 0.610 176.452 175.800 0.071 0.000 1.136 12 F CA -1.339 56.679 58.000 0.029 0.000 1.171 12 F CB 0.531 39.509 39.000 -0.038 0.000 1.230 12 F HN 0.091 nan 8.300 nan 0.000 0.554 13 E N 1.145 121.532 120.200 0.313 0.000 2.156 13 E HA 0.661 4.996 4.350 -0.025 0.000 0.279 13 E C -1.302 175.465 176.600 0.279 0.000 0.965 13 E CA -0.813 55.734 56.400 0.245 0.000 0.789 13 E CB 1.168 30.941 29.700 0.123 0.000 1.098 13 E HN 0.982 nan 8.360 nan 0.000 0.397 14 A N 4.110 127.095 122.820 0.275 0.000 2.515 14 A HA 0.379 4.684 4.320 -0.025 0.000 0.298 14 A C -1.209 176.445 177.584 0.117 0.000 1.059 14 A CA -0.864 51.283 52.037 0.182 0.000 0.698 14 A CB 1.655 20.796 19.000 0.236 0.000 1.289 14 A HN 0.657 nan 8.150 nan 0.000 0.404 15 D N 0.653 121.092 120.400 0.065 0.000 2.283 15 D HA 0.649 5.274 4.640 -0.025 0.000 0.248 15 D C 0.231 176.569 176.300 0.063 0.000 1.072 15 D CA 0.942 54.975 54.000 0.056 0.000 0.929 15 D CB 1.452 42.273 40.800 0.034 0.000 1.182 15 D HN 0.823 nan 8.370 nan 0.000 0.433 16 S N -0.790 114.950 115.700 0.066 0.000 2.643 16 S HA 0.240 4.695 4.470 -0.025 0.000 0.270 16 S C 0.830 175.479 174.600 0.083 0.000 1.166 16 S CA -0.095 58.151 58.200 0.076 0.000 0.815 16 S CB 0.785 63.997 63.200 0.021 0.000 1.139 16 S HN 0.359 nan 8.310 nan 0.000 0.472 17 T N -0.694 113.916 114.554 0.092 0.000 3.077 17 T HA 0.000 4.335 4.350 -0.025 0.000 0.269 17 T C 1.394 176.128 174.700 0.057 0.000 1.146 17 T CA 1.330 63.479 62.100 0.081 0.000 1.091 17 T CB -1.137 67.771 68.868 0.066 0.000 0.892 17 T HN 0.999 nan 8.240 nan 0.000 0.533 18 I N -2.377 118.225 120.570 0.054 0.000 3.877 18 I HA 0.667 4.822 4.170 -0.025 0.000 0.332 18 I C 0.791 176.948 176.117 0.067 0.000 1.525 18 I CA -0.574 60.765 61.300 0.065 0.000 1.146 18 I CB -0.346 37.709 38.000 0.092 0.000 1.137 18 I HN 0.332 nan 8.210 nan 0.000 0.424 19 G N 1.831 110.667 108.800 0.059 0.000 2.757 19 G HA2 -0.178 3.767 3.960 -0.025 0.000 0.638 19 G HA3 -0.178 3.767 3.960 -0.025 0.000 0.638 19 G C -0.659 174.279 174.900 0.063 0.000 1.344 19 G CA -0.809 44.326 45.100 0.058 0.000 0.855 19 G HN 0.400 nan 8.290 nan 0.000 0.537 20 K N -0.028 120.409 120.400 0.063 0.000 2.484 20 K HA 0.326 4.631 4.320 -0.025 0.000 0.280 20 K C 0.299 176.952 176.600 0.088 0.000 1.013 20 K CA 0.453 56.784 56.287 0.072 0.000 1.029 20 K CB 0.247 32.785 32.500 0.064 0.000 0.902 20 K HN 0.773 nan 8.250 nan 0.000 0.481 21 L N -0.140 121.147 121.223 0.106 0.000 2.371 21 L HA 0.587 4.912 4.340 -0.025 0.000 0.262 21 L C -0.806 176.146 176.870 0.136 0.000 1.006 21 L CA -0.934 53.980 54.840 0.124 0.000 0.818 21 L CB 1.413 43.536 42.059 0.106 0.000 1.354 21 L HN 0.265 nan 8.230 nan 0.000 0.415 22 K N 0.987 121.461 120.400 0.123 0.000 2.293 22 K HA 0.350 4.655 4.320 -0.025 0.000 0.267 22 K C 0.387 177.042 176.600 0.091 0.000 1.010 22 K CA -0.575 55.762 56.287 0.083 0.000 0.875 22 K CB 0.736 33.271 32.500 0.058 0.000 1.106 22 K HN 0.587 nan 8.250 nan 0.000 0.450 23 F N 3.662 123.474 119.950 -0.230 0.000 2.087 23 F HA -0.288 4.223 4.527 -0.028 0.000 0.299 23 F C 1.516 177.387 175.800 0.119 0.000 1.100 23 F CA 2.071 59.929 58.000 -0.237 0.000 1.226 23 F CB -0.011 38.439 39.000 -0.916 0.000 0.983 23 F HN 0.782 nan 8.300 nan 0.000 0.479 24 H N -1.253 117.740 119.070 -0.128 0.000 2.423 24 H HA -0.127 4.413 4.556 -0.026 0.000 0.297 24 H C 1.623 176.860 175.328 -0.151 0.000 1.075 24 H CA 0.887 56.837 56.048 -0.164 0.000 1.342 24 H CB -0.000 29.731 29.762 -0.051 0.000 1.395 24 H HN 0.287 nan 8.280 nan 0.000 0.530 25 D N 0.259 120.691 120.400 0.052 0.000 2.103 25 D HA -0.150 4.475 4.640 -0.025 0.000 0.199 25 D C 1.903 178.200 176.300 -0.005 0.000 0.978 25 D CA 0.580 54.591 54.000 0.018 0.000 0.829 25 D CB -0.723 40.105 40.800 0.048 0.000 0.981 25 D HN 0.406 nan 8.370 nan 0.000 0.464 26 W N 1.492 122.719 121.300 -0.121 0.000 2.317 26 W HA -0.211 4.430 4.660 -0.032 0.000 0.318 26 W C 2.052 178.454 176.519 -0.195 0.000 1.227 26 W CA 1.179 58.450 57.345 -0.124 0.000 1.269 26 W CB -0.535 28.875 29.460 -0.083 0.000 1.155 26 W HN -0.018 nan 8.180 nan 0.000 0.484 27 L N 1.275 122.267 121.223 -0.386 0.000 2.046 27 L HA 0.124 4.449 4.340 -0.025 0.000 0.208 27 L C 1.953 178.524 176.870 -0.497 0.000 1.077 27 L CA 2.350 56.804 54.840 -0.644 0.000 0.747 27 L CB -1.479 40.211 42.059 -0.616 0.000 0.896 27 L HN 0.378 nan 8.230 nan 0.000 0.432 28 G N -0.252 108.344 108.800 -0.340 0.000 2.578 28 G HA2 -0.456 3.489 3.960 -0.025 0.000 0.275 28 G HA3 -0.456 3.489 3.960 -0.025 0.000 0.275 28 G C 0.160 174.923 174.900 -0.228 0.000 1.271 28 G CA 0.365 45.319 45.100 -0.242 0.000 0.941 28 G HN 0.638 nan 8.290 nan 0.000 0.564 29 N N 0.654 119.249 118.700 -0.174 0.000 3.245 29 N HA 0.459 5.184 4.740 -0.025 0.000 0.296 29 N C -0.322 175.107 175.510 -0.134 0.000 1.254 29 N CA 0.962 53.924 53.050 -0.146 0.000 1.190 29 N CB -0.089 38.338 38.487 -0.100 0.000 1.460 29 N HN 0.959 nan 8.380 nan 0.000 0.538 30 S N 1.145 116.743 115.700 -0.171 0.000 2.547 30 S HA 0.397 4.851 4.470 -0.025 0.000 0.270 30 S C -1.284 173.256 174.600 -0.101 0.000 1.150 30 S CA -0.789 57.356 58.200 -0.091 0.000 0.850 30 S CB 0.163 63.295 63.200 -0.113 0.000 1.118 30 S HN 0.325 nan 8.310 nan 0.000 0.461 31 W N 2.069 123.336 121.300 -0.054 0.000 2.170 31 W HA 0.507 5.151 4.660 -0.027 0.000 0.342 31 W C 1.070 177.587 176.519 -0.003 0.000 1.294 31 W CA 1.050 58.387 57.345 -0.012 0.000 1.246 31 W CB 0.483 29.959 29.460 0.027 0.000 1.156 31 W HN 0.871 nan 8.180 nan 0.000 0.572 32 G N 0.395 109.361 108.800 0.277 0.000 2.660 32 G HA2 0.639 4.584 3.960 -0.025 0.000 0.294 32 G HA3 0.639 4.584 3.960 -0.025 0.000 0.294 32 G C -2.185 172.888 174.900 0.290 0.000 1.369 32 G CA -0.877 44.370 45.100 0.245 0.000 0.912 32 G HN 0.273 nan 8.290 nan 0.000 0.479 33 V N 1.447 121.531 119.914 0.284 0.000 2.443 33 V HA 0.424 4.529 4.120 -0.025 0.000 0.293 33 V C -0.649 175.634 176.094 0.316 0.000 1.021 33 V CA -0.695 61.757 62.300 0.254 0.000 0.848 33 V CB 1.307 33.218 31.823 0.146 0.000 0.998 33 V HN 0.702 nan 8.190 nan 0.000 0.424 34 L N 7.463 128.874 121.223 0.312 0.000 2.275 34 L HA 0.775 5.100 4.340 -0.025 0.000 0.288 34 L C -0.744 176.365 176.870 0.398 0.000 1.046 34 L CA 0.082 55.098 54.840 0.292 0.000 0.805 34 L CB 0.817 42.977 42.059 0.168 0.000 1.193 34 L HN 0.583 nan 8.230 nan 0.000 0.426 35 F N 2.484 122.494 119.950 0.101 0.000 2.578 35 F HA 0.872 5.381 4.527 -0.030 0.000 0.311 35 F C -0.418 175.451 175.800 0.114 0.000 1.094 35 F CA -0.831 57.226 58.000 0.095 0.000 0.923 35 F CB 1.024 40.069 39.000 0.074 0.000 1.230 35 F HN 0.533 nan 8.300 nan 0.000 0.450 36 S N 1.705 117.479 115.700 0.123 0.000 2.704 36 S HA 0.816 5.271 4.470 -0.025 0.000 0.305 36 S C -1.211 173.477 174.600 0.147 0.000 1.107 36 S CA -0.501 57.701 58.200 0.003 0.000 0.993 36 S CB 1.685 64.893 63.200 0.014 0.000 1.110 36 S HN 1.173 nan 8.310 nan 0.000 0.534 37 H N -1.900 117.189 119.070 0.031 0.000 3.016 37 H HA 0.474 5.015 4.556 -0.025 0.000 0.362 37 H C -3.137 172.203 175.328 0.021 0.000 1.233 37 H CA -1.872 54.223 56.048 0.078 0.000 1.124 37 H CB 0.549 30.396 29.762 0.141 0.000 1.850 37 H HN 0.303 nan 8.280 nan 0.000 0.549 38 P HA -0.061 nan 4.420 nan 0.000 0.215 38 P C 0.073 177.321 177.300 -0.088 0.000 1.153 38 P CA 1.548 64.636 63.100 -0.021 0.000 0.853 38 P CB 0.368 32.088 31.700 0.032 0.000 0.788 39 R N -1.428 119.052 120.500 -0.034 0.000 2.579 39 R HA 0.230 4.555 4.340 -0.025 0.000 0.260 39 R C -1.515 174.624 176.300 -0.268 0.000 1.103 39 R CA -0.529 55.507 56.100 -0.106 0.000 0.942 39 R CB 0.607 30.864 30.300 -0.070 0.000 1.251 39 R HN -0.254 nan 8.270 nan 0.000 0.450 40 D N 2.969 123.076 120.400 -0.488 0.000 2.362 40 D HA 0.129 4.753 4.640 -0.025 0.000 0.238 40 D C 0.135 175.830 176.300 -1.008 0.000 1.212 40 D CA 0.747 53.937 54.000 -1.351 0.000 0.902 40 D CB 0.102 40.378 40.800 -0.873 0.000 1.180 40 D HN 0.513 nan 8.370 nan 0.000 0.445 41 F N -2.032 117.139 119.950 -1.298 0.000 3.091 41 F HA -0.235 4.275 4.527 -0.028 0.000 0.288 41 F C 0.656 176.345 175.800 -0.185 0.000 0.907 41 F CA 0.730 58.489 58.000 -0.401 0.000 1.028 41 F CB -2.627 36.279 39.000 -0.158 0.000 1.022 41 F HN 0.222 nan 8.300 nan 0.000 0.665 42 T N -2.592 111.898 114.554 -0.108 0.000 2.856 42 T HA 0.613 4.948 4.350 -0.025 0.000 0.283 42 T C -1.268 173.516 174.700 0.141 0.000 1.008 42 T CA -1.775 60.347 62.100 0.036 0.000 0.997 42 T CB 3.176 72.044 68.868 0.001 0.000 0.992 42 T HN -0.177 nan 8.240 nan 0.000 0.454 43 P HA -0.089 nan 4.420 nan 0.000 0.213 43 P C 1.784 179.177 177.300 0.155 0.000 1.170 43 P CA 0.726 63.916 63.100 0.149 0.000 0.893 43 P CB -0.234 31.532 31.700 0.111 0.000 0.784 44 V N 0.727 120.723 119.914 0.136 0.000 2.282 44 V HA -0.253 3.851 4.120 -0.025 0.000 0.249 44 V C 2.774 178.979 176.094 0.184 0.000 1.057 44 V CA 2.592 64.980 62.300 0.146 0.000 1.032 44 V CB -1.715 30.188 31.823 0.134 0.000 0.645 44 V HN 0.167 nan 8.190 nan 0.000 0.447 45 S N -0.357 115.464 115.700 0.202 0.000 2.370 45 S HA -0.218 4.237 4.470 -0.025 0.000 0.226 45 S C 2.061 176.853 174.600 0.320 0.000 1.033 45 S CA 2.012 60.356 58.200 0.241 0.000 1.011 45 S CB -0.452 62.854 63.200 0.177 0.000 0.852 45 S HN 0.746 nan 8.310 nan 0.000 0.457 46 T N 1.793 116.578 114.554 0.386 0.000 2.777 46 T HA -0.119 4.216 4.350 -0.025 0.000 0.266 46 T C 2.387 177.143 174.700 0.094 0.000 1.040 46 T CA 1.753 64.025 62.100 0.287 0.000 1.141 46 T CB -0.867 68.198 68.868 0.329 0.000 0.868 46 T HN 0.767 nan 8.240 nan 0.000 0.444 47 T N 0.989 115.613 114.554 0.116 0.000 2.788 47 T HA -0.102 4.233 4.350 -0.025 0.000 0.268 47 T C 1.749 176.489 174.700 0.067 0.000 1.044 47 T CA 1.249 63.396 62.100 0.079 0.000 1.139 47 T CB -0.335 68.590 68.868 0.095 0.000 0.867 47 T HN 0.468 nan 8.240 nan 0.000 0.454 48 E N 0.641 120.910 120.200 0.115 0.000 2.028 48 E HA 0.023 4.358 4.350 -0.025 0.000 0.190 48 E C 2.142 178.686 176.600 -0.093 0.000 0.984 48 E CA 0.968 57.440 56.400 0.120 0.000 0.800 48 E CB -0.218 29.663 29.700 0.301 0.000 0.758 48 E HN 0.335 nan 8.360 nan 0.000 0.448 49 L N 0.483 121.697 121.223 -0.015 0.000 2.201 49 L HA -0.054 4.271 4.340 -0.025 0.000 0.212 49 L C 2.275 179.107 176.870 -0.064 0.000 1.105 49 L CA 1.428 56.258 54.840 -0.017 0.000 0.775 49 L CB -0.660 41.374 42.059 -0.041 0.000 0.913 49 L HN 0.159 nan 8.230 nan 0.000 0.440 50 G N -1.021 107.719 108.800 -0.100 0.000 2.404 50 G HA2 -0.305 3.640 3.960 -0.025 0.000 0.215 50 G HA3 -0.305 3.640 3.960 -0.025 0.000 0.215 50 G C 1.774 176.625 174.900 -0.082 0.000 1.174 50 G CA 0.603 45.647 45.100 -0.092 0.000 0.780 50 G HN 0.213 nan 8.290 nan 0.000 0.537 51 R N 0.430 120.869 120.500 -0.102 0.000 2.105 51 R HA -0.024 4.301 4.340 -0.025 0.000 0.239 51 R C 2.495 178.676 176.300 -0.197 0.000 1.135 51 R CA 1.437 57.469 56.100 -0.114 0.000 0.967 51 R CB -0.945 29.306 30.300 -0.081 0.000 0.861 51 R HN 0.250 nan 8.270 nan 0.000 0.442 52 V N 0.443 120.142 119.914 -0.357 0.000 2.453 52 V HA -0.169 3.936 4.120 -0.025 0.000 0.247 52 V C 2.299 178.372 176.094 -0.034 0.000 1.048 52 V CA 1.702 63.772 62.300 -0.384 0.000 1.049 52 V CB -0.372 31.008 31.823 -0.738 0.000 0.672 52 V HN 0.286 nan 8.190 nan 0.000 0.457 53 I N -0.190 120.411 120.570 0.051 0.000 2.208 53 I HA -0.338 3.817 4.170 -0.025 0.000 0.245 53 I C 2.662 178.796 176.117 0.029 0.000 1.097 53 I CA 1.714 63.051 61.300 0.061 0.000 1.363 53 I CB -0.404 37.582 38.000 -0.023 0.000 1.051 53 I HN 0.393 nan 8.210 nan 0.000 0.413 54 Q N 0.293 120.093 119.800 0.000 0.000 2.170 54 Q HA -0.124 4.201 4.340 -0.025 0.000 0.203 54 Q C 1.776 177.792 176.000 0.027 0.000 0.976 54 Q CA 1.155 56.960 55.803 0.004 0.000 0.858 54 Q CB 0.028 28.762 28.738 -0.007 0.000 0.907 54 Q HN 0.545 nan 8.270 nan 0.000 0.433 55 L N 0.549 121.807 121.223 0.059 0.000 2.700 55 L HA 0.043 4.368 4.340 -0.025 0.000 0.234 55 L C 1.708 178.708 176.870 0.218 0.000 1.156 55 L CA -0.201 54.702 54.840 0.104 0.000 0.946 55 L CB 0.066 42.224 42.059 0.165 0.000 1.216 55 L HN 0.167 nan 8.230 nan 0.000 0.493 56 E N 0.836 121.141 120.200 0.176 0.000 2.106 56 E HA -0.143 4.192 4.350 -0.025 0.000 0.192 56 E C 2.066 178.779 176.600 0.188 0.000 0.984 56 E CA 1.570 58.105 56.400 0.226 0.000 0.806 56 E CB -0.501 29.298 29.700 0.166 0.000 0.750 56 E HN 0.234 nan 8.360 nan 0.000 0.458 57 G N 0.645 109.505 108.800 0.100 0.000 2.422 57 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.218 57 G HA3 -0.261 3.684 3.960 -0.025 0.000 0.218 57 G C 1.275 176.190 174.900 0.024 0.000 1.146 57 G CA 0.931 46.064 45.100 0.055 0.000 0.769 57 G HN 0.263 nan 8.290 nan 0.000 0.547 58 D N 0.423 120.813 120.400 -0.018 0.000 2.144 58 D HA -0.088 4.537 4.640 -0.025 0.000 0.199 58 D C 2.141 178.321 176.300 -0.200 0.000 0.984 58 D CA 0.748 54.663 54.000 -0.141 0.000 0.834 58 D CB -0.239 40.419 40.800 -0.237 0.000 0.955 58 D HN 0.366 nan 8.370 nan 0.000 0.465 59 F N 1.293 121.236 119.950 -0.012 0.000 2.163 59 F HA -0.039 4.473 4.527 -0.025 0.000 0.297 59 F C 2.524 178.327 175.800 0.005 0.000 1.094 59 F CA 0.774 58.773 58.000 -0.003 0.000 1.290 59 F CB -0.239 38.768 39.000 0.011 0.000 1.017 59 F HN -0.201 nan 8.300 nan 0.000 0.483 60 K N 1.150 121.655 120.400 0.174 0.000 2.032 60 K HA -0.262 4.043 4.320 -0.025 0.000 0.209 60 K C 2.206 178.833 176.600 0.046 0.000 1.048 60 K CA 1.913 58.260 56.287 0.100 0.000 0.927 60 K CB -0.224 32.326 32.500 0.083 0.000 0.712 60 K HN 0.229 nan 8.250 nan 0.000 0.441 61 K N 0.468 120.876 120.400 0.015 0.000 2.211 61 K HA -0.181 4.124 4.320 -0.025 0.000 0.204 61 K C 1.373 177.957 176.600 -0.027 0.000 1.047 61 K CA 1.498 57.777 56.287 -0.013 0.000 0.935 61 K CB -0.058 32.423 32.500 -0.031 0.000 0.728 61 K HN 0.088 nan 8.250 nan 0.000 0.452 62 R N -0.002 120.474 120.500 -0.039 0.000 2.334 62 R HA 0.102 4.427 4.340 -0.025 0.000 0.220 62 R C 0.511 176.793 176.300 -0.029 0.000 0.917 62 R CA 0.415 56.474 56.100 -0.068 0.000 1.073 62 R CB 0.392 30.615 30.300 -0.128 0.000 1.056 62 R HN 0.503 nan 8.270 nan 0.000 0.506 63 G N 1.071 109.889 108.800 0.030 0.000 2.273 63 G HA2 -0.245 3.700 3.960 -0.025 0.000 0.280 63 G HA3 -0.245 3.700 3.960 -0.025 0.000 0.280 63 G C -0.141 174.839 174.900 0.134 0.000 1.047 63 G CA 0.103 45.247 45.100 0.074 0.000 0.869 63 G HN 0.166 nan 8.290 nan 0.000 0.502 64 V N 0.697 120.703 119.914 0.155 0.000 2.334 64 V HA 0.346 4.451 4.120 -0.025 0.000 0.281 64 V C 0.654 176.873 176.094 0.208 0.000 1.016 64 V CA -0.832 61.608 62.300 0.235 0.000 0.832 64 V CB 1.482 33.490 31.823 0.308 0.000 0.999 64 V HN 0.355 nan 8.190 nan 0.000 0.439 65 K N 5.152 125.640 120.400 0.147 0.000 2.298 65 K HA 0.573 4.878 4.320 -0.025 0.000 0.280 65 K C -0.860 175.908 176.600 0.279 0.000 1.032 65 K CA -0.309 56.059 56.287 0.134 0.000 0.958 65 K CB 1.179 33.610 32.500 -0.114 0.000 0.978 65 K HN 0.474 nan 8.250 nan 0.000 0.472 66 L N 4.037 125.447 121.223 0.312 0.000 2.317 66 L HA 0.594 4.919 4.340 -0.025 0.000 0.281 66 L C -0.381 176.706 176.870 0.361 0.000 1.024 66 L CA -0.730 54.238 54.840 0.214 0.000 0.810 66 L CB 1.245 43.255 42.059 -0.082 0.000 1.240 66 L HN 0.585 nan 8.230 nan 0.000 0.427 67 I N 2.072 122.774 120.570 0.220 0.000 2.610 67 I HA 0.618 4.773 4.170 -0.025 0.000 0.289 67 I C -0.720 175.229 176.117 -0.280 0.000 1.163 67 I CA -0.212 61.077 61.300 -0.019 0.000 1.044 67 I CB 1.714 39.541 38.000 -0.288 0.000 1.251 67 I HN 0.724 nan 8.210 nan 0.000 0.424 68 A N 6.977 129.505 122.820 -0.487 0.000 2.269 68 A HA 0.947 5.252 4.320 -0.025 0.000 0.327 68 A C -1.407 175.925 177.584 -0.420 0.000 1.112 68 A CA -0.597 50.889 52.037 -0.918 0.000 0.865 68 A CB 1.554 20.126 19.000 -0.715 0.000 1.227 68 A HN 0.763 nan 8.150 nan 0.000 0.498 69 L N 0.259 121.262 121.223 -0.366 0.000 2.611 69 L HA 0.594 4.919 4.340 -0.025 0.000 0.260 69 L C -0.474 176.174 176.870 -0.369 0.000 0.924 69 L CA 0.187 54.870 54.840 -0.263 0.000 0.901 69 L CB 1.940 43.874 42.059 -0.208 0.000 1.369 69 L HN 1.219 nan 8.230 nan 0.000 0.415 70 S N 1.738 117.265 115.700 -0.288 0.000 2.625 70 S HA 0.382 4.837 4.470 -0.025 0.000 0.271 70 S C 0.250 174.794 174.600 -0.093 0.000 1.161 70 S CA -0.518 57.483 58.200 -0.332 0.000 0.820 70 S CB 1.441 64.251 63.200 -0.650 0.000 1.137 70 S HN 0.718 nan 8.310 nan 0.000 0.470 71 C N 1.649 120.880 119.300 -0.115 0.000 2.539 71 C HA 0.206 4.651 4.460 -0.025 0.000 0.271 71 C C 0.820 175.757 174.990 -0.089 0.000 1.412 71 C CA -0.255 58.710 59.018 -0.089 0.000 1.729 71 C CB -1.969 25.718 27.740 -0.088 0.000 1.739 71 C HN 0.671 nan 8.230 nan 0.000 0.570 72 D N 2.053 122.400 120.400 -0.088 0.000 2.384 72 D HA 0.108 4.733 4.640 -0.025 0.000 0.244 72 D C 0.004 176.073 176.300 -0.386 0.000 1.251 72 D CA 0.283 54.171 54.000 -0.186 0.000 0.961 72 D CB 0.521 41.233 40.800 -0.148 0.000 1.116 72 D HN 0.465 nan 8.370 nan 0.000 0.484 73 N N -1.671 116.818 118.700 -0.352 0.000 2.458 73 N HA 0.051 4.776 4.740 -0.025 0.000 0.271 73 N C 0.699 175.963 175.510 -0.409 0.000 1.210 73 N CA -0.668 52.207 53.050 -0.291 0.000 0.978 73 N CB 0.513 38.924 38.487 -0.128 0.000 1.206 73 N HN 0.073 nan 8.380 nan 0.000 0.536 74 V N -0.176 119.629 119.914 -0.182 0.000 2.343 74 V HA -0.198 3.907 4.120 -0.025 0.000 0.247 74 V C 2.380 178.484 176.094 0.016 0.000 1.051 74 V CA 2.323 64.595 62.300 -0.047 0.000 1.036 74 V CB -1.466 30.379 31.823 0.036 0.000 0.654 74 V HN 0.870 nan 8.190 nan 0.000 0.451 75 A N -0.066 122.758 122.820 0.007 0.000 1.908 75 A HA -0.288 4.017 4.320 -0.025 0.000 0.218 75 A C 2.002 179.654 177.584 0.115 0.000 1.181 75 A CA 2.272 54.344 52.037 0.059 0.000 0.627 75 A CB -0.662 18.363 19.000 0.043 0.000 0.818 75 A HN 0.530 nan 8.150 nan 0.000 0.445 76 D N -1.123 119.329 120.400 0.085 0.000 2.117 76 D HA -0.095 4.530 4.640 -0.025 0.000 0.198 76 D C 1.699 178.139 176.300 0.234 0.000 0.982 76 D CA 1.354 55.486 54.000 0.220 0.000 0.828 76 D CB -0.589 40.316 40.800 0.175 0.000 0.967 76 D HN 0.744 nan 8.370 nan 0.000 0.464 77 H N 0.473 119.622 119.070 0.131 0.000 2.289 77 H HA -0.121 4.417 4.556 -0.029 0.000 0.294 77 H C 2.007 177.413 175.328 0.129 0.000 1.095 77 H CA 1.277 57.425 56.048 0.166 0.000 1.256 77 H CB 0.206 30.043 29.762 0.125 0.000 1.359 77 H HN 0.078 nan 8.280 nan 0.000 0.487 78 K N 0.303 120.842 120.400 0.231 0.000 2.103 78 K HA -0.130 4.175 4.320 -0.025 0.000 0.204 78 K C 2.217 178.899 176.600 0.137 0.000 1.052 78 K CA 0.979 57.346 56.287 0.133 0.000 0.945 78 K CB 0.082 32.643 32.500 0.102 0.000 0.722 78 K HN 0.355 nan 8.250 nan 0.000 0.443 79 E N 0.038 120.368 120.200 0.216 0.000 2.072 79 E HA -0.210 4.125 4.350 -0.025 0.000 0.191 79 E C 1.761 178.542 176.600 0.303 0.000 0.985 79 E CA 1.010 57.577 56.400 0.278 0.000 0.801 79 E CB -0.060 29.879 29.700 0.399 0.000 0.750 79 E HN 0.395 nan 8.360 nan 0.000 0.452 80 W N 1.465 122.748 121.300 -0.029 0.000 2.402 80 W HA -0.056 4.599 4.660 -0.009 0.000 0.286 80 W C 2.193 178.621 176.519 -0.151 0.000 1.221 80 W CA 1.464 58.613 57.345 -0.327 0.000 1.257 80 W CB -0.383 28.475 29.460 -1.003 0.000 1.120 80 W HN -0.044 nan 8.180 nan 0.000 0.551 81 S N 0.811 116.380 115.700 -0.219 0.000 2.402 81 S HA -0.237 4.217 4.470 -0.025 0.000 0.233 81 S C 1.551 175.972 174.600 -0.298 0.000 1.030 81 S CA 1.735 59.706 58.200 -0.381 0.000 1.003 81 S CB -0.382 62.685 63.200 -0.222 0.000 0.813 81 S HN 0.339 nan 8.310 nan 0.000 0.477 82 E N 1.412 121.528 120.200 -0.139 0.000 2.106 82 E HA -0.121 4.213 4.350 -0.025 0.000 0.192 82 E C 1.534 178.077 176.600 -0.094 0.000 0.984 82 E CA 0.944 57.294 56.400 -0.082 0.000 0.806 82 E CB -0.502 29.200 29.700 0.004 0.000 0.750 82 E HN 0.483 nan 8.360 nan 0.000 0.458 83 D N 0.521 120.864 120.400 -0.096 0.000 2.117 83 D HA -0.103 4.522 4.640 -0.025 0.000 0.197 83 D C 2.153 178.325 176.300 -0.213 0.000 0.987 83 D CA 0.640 54.594 54.000 -0.077 0.000 0.829 83 D CB -0.280 40.567 40.800 0.078 0.000 0.961 83 D HN -0.008 nan 8.370 nan 0.000 0.460 84 V N 1.164 120.795 119.914 -0.472 0.000 2.261 84 V HA -0.263 3.842 4.120 -0.025 0.000 0.246 84 V C 2.306 178.236 176.094 -0.273 0.000 1.047 84 V CA 1.668 63.676 62.300 -0.488 0.000 1.015 84 V CB -0.373 30.981 31.823 -0.782 0.000 0.642 84 V HN 0.193 nan 8.190 nan 0.000 0.446 85 K N -0.660 119.592 120.400 -0.247 0.000 2.020 85 K HA -0.295 4.010 4.320 -0.025 0.000 0.212 85 K C 2.317 178.853 176.600 -0.106 0.000 1.050 85 K CA 1.922 58.113 56.287 -0.161 0.000 0.929 85 K CB -0.906 31.509 32.500 -0.142 0.000 0.714 85 K HN 0.577 nan 8.250 nan 0.000 0.443 86 C N 1.590 120.837 119.300 -0.088 0.000 2.367 86 C HA -0.177 4.268 4.460 -0.025 0.000 0.276 86 C C 2.500 177.463 174.990 -0.044 0.000 1.195 86 C CA 0.907 59.895 59.018 -0.050 0.000 1.756 86 C CB -0.999 26.725 27.740 -0.028 0.000 2.046 86 C HN 0.484 nan 8.230 nan 0.000 0.453 87 L N 1.123 122.313 121.223 -0.054 0.000 2.141 87 L HA -0.072 4.253 4.340 -0.025 0.000 0.209 87 L C 2.853 179.701 176.870 -0.038 0.000 1.094 87 L CA 2.001 56.820 54.840 -0.034 0.000 0.763 87 L CB -0.518 41.525 42.059 -0.028 0.000 0.908 87 L HN 0.714 nan 8.230 nan 0.000 0.437 88 S N -0.457 115.206 115.700 -0.062 0.000 2.400 88 S HA -0.136 4.319 4.470 -0.025 0.000 0.232 88 S C 1.646 176.225 174.600 -0.036 0.000 1.025 88 S CA 1.065 59.234 58.200 -0.053 0.000 0.993 88 S CB -0.511 62.646 63.200 -0.071 0.000 0.808 88 S HN 0.620 nan 8.310 nan 0.000 0.478 89 G N -0.029 108.749 108.800 -0.035 0.000 2.155 89 G HA2 -0.222 3.723 3.960 -0.025 0.000 0.257 89 G HA3 -0.222 3.723 3.960 -0.025 0.000 0.257 89 G C 0.026 174.911 174.900 -0.025 0.000 0.983 89 G CA 0.229 45.314 45.100 -0.025 0.000 0.676 89 G HN 0.874 nan 8.290 nan 0.000 0.528 90 V N 1.288 121.182 119.914 -0.033 0.000 2.427 90 V HA 0.370 4.475 4.120 -0.025 0.000 0.286 90 V C 0.727 176.799 176.094 -0.036 0.000 1.034 90 V CA -0.937 61.344 62.300 -0.030 0.000 0.893 90 V CB 1.685 33.489 31.823 -0.031 0.000 0.982 90 V HN 0.277 nan 8.190 nan 0.000 0.452 91 K N 3.765 124.148 120.400 -0.028 0.000 2.379 91 K HA 0.578 4.883 4.320 -0.025 0.000 0.284 91 K C 0.474 177.055 176.600 -0.031 0.000 1.044 91 K CA 0.396 56.666 56.287 -0.028 0.000 0.974 91 K CB 0.885 33.373 32.500 -0.019 0.000 0.962 91 K HN 1.055 nan 8.250 nan 0.000 0.474 92 G N 2.493 111.270 108.800 -0.039 0.000 2.351 92 G HA2 -0.090 3.855 3.960 -0.025 0.000 0.353 92 G HA3 -0.090 3.855 3.960 -0.025 0.000 0.353 92 G C -1.588 173.277 174.900 -0.059 0.000 1.358 92 G CA -1.039 44.038 45.100 -0.040 0.000 0.995 92 G HN 0.479 nan 8.290 nan 0.000 0.611 93 D N 0.693 121.059 120.400 -0.056 0.000 2.362 93 D HA 0.345 4.970 4.640 -0.025 0.000 0.242 93 D C 1.303 177.527 176.300 -0.126 0.000 1.132 93 D CA -0.113 53.841 54.000 -0.076 0.000 0.907 93 D CB 0.407 41.176 40.800 -0.051 0.000 1.195 93 D HN 0.269 nan 8.370 nan 0.000 0.429 94 M N 2.840 122.331 119.600 -0.182 0.000 2.487 94 M HA -0.060 4.405 4.480 -0.025 0.000 0.398 94 M C -1.352 174.777 176.300 -0.286 0.000 1.685 94 M CA -0.637 54.468 55.300 -0.325 0.000 0.988 94 M CB -0.403 31.989 32.600 -0.347 0.000 2.129 94 M HN 0.194 nan 8.290 nan 0.000 0.485 95 P HA -0.023 nan 4.420 nan 0.000 0.242 95 P C -0.938 176.392 177.300 0.050 0.000 1.197 95 P CA 0.934 63.984 63.100 -0.084 0.000 0.765 95 P CB -0.118 31.593 31.700 0.020 0.000 0.936 96 Y N -3.177 117.154 120.300 0.053 0.000 2.571 96 Y HA 0.777 5.330 4.550 0.004 0.000 0.341 96 Y C -3.161 172.763 175.900 0.040 0.000 1.076 96 Y CA -3.967 54.191 58.100 0.096 0.000 1.029 96 Y CB -0.328 38.199 38.460 0.111 0.000 1.308 96 Y HN -0.349 nan 8.280 nan 0.000 0.461 97 P HA 0.404 nan 4.420 nan 0.000 0.274 97 P C -0.902 176.429 177.300 0.052 0.000 1.237 97 P CA -0.159 62.979 63.100 0.064 0.000 0.793 97 P CB 0.951 32.609 31.700 -0.070 0.000 0.977 98 I N 2.121 122.680 120.570 -0.019 0.000 2.411 98 I HA 0.321 4.476 4.170 -0.025 0.000 0.284 98 I C 0.155 176.232 176.117 -0.066 0.000 1.012 98 I CA -0.809 60.416 61.300 -0.125 0.000 1.119 98 I CB 1.000 38.797 38.000 -0.338 0.000 1.261 98 I HN 0.169 nan 8.210 nan 0.000 0.448 99 I N 5.215 125.742 120.570 -0.071 0.000 2.683 99 I HA 0.094 4.249 4.170 -0.025 0.000 0.286 99 I C 0.912 177.121 176.117 0.153 0.000 1.175 99 I CA 0.341 61.647 61.300 0.010 0.000 1.429 99 I CB 0.657 38.622 38.000 -0.058 0.000 1.371 99 I HN 0.656 nan 8.210 nan 0.000 0.569 100 A N 4.885 127.813 122.820 0.180 0.000 2.260 100 A HA 0.258 4.563 4.320 -0.025 0.000 0.312 100 A C -0.083 177.489 177.584 -0.020 0.000 1.321 100 A CA -0.398 51.704 52.037 0.109 0.000 0.928 100 A CB 0.115 19.095 19.000 -0.033 0.000 1.158 100 A HN 0.730 nan 8.150 nan 0.000 0.542 101 D N 2.505 122.870 120.400 -0.058 0.000 3.139 101 D HA 0.184 4.809 4.640 -0.025 0.000 0.268 101 D C 0.973 177.216 176.300 -0.095 0.000 1.322 101 D CA 0.009 53.942 54.000 -0.113 0.000 0.940 101 D CB 0.100 40.802 40.800 -0.163 0.000 1.050 101 D HN 0.654 nan 8.370 nan 0.000 0.503 102 E N -0.827 119.325 120.200 -0.080 0.000 2.153 102 E HA -0.139 4.196 4.350 -0.025 0.000 0.194 102 E C 1.596 178.158 176.600 -0.064 0.000 0.988 102 E CA 1.332 57.689 56.400 -0.071 0.000 0.811 102 E CB 0.147 29.808 29.700 -0.065 0.000 0.746 102 E HN 0.448 nan 8.360 nan 0.000 0.466 103 T N -2.126 112.389 114.554 -0.065 0.000 3.129 103 T HA 0.123 4.458 4.350 -0.025 0.000 0.251 103 T C 0.682 175.343 174.700 -0.066 0.000 1.117 103 T CA -0.133 61.932 62.100 -0.058 0.000 1.034 103 T CB 0.215 69.051 68.868 -0.052 0.000 0.968 103 T HN -0.045 nan 8.240 nan 0.000 0.526 104 R N 0.384 120.835 120.500 -0.081 0.000 3.989 104 R HA -0.177 4.148 4.340 -0.025 0.000 0.377 104 R C 1.040 177.282 176.300 -0.097 0.000 1.158 104 R CA 1.137 57.186 56.100 -0.085 0.000 1.035 104 R CB -2.482 27.780 30.300 -0.064 0.000 1.557 104 R HN 0.782 nan 8.270 nan 0.000 0.551 105 E N 0.596 120.731 120.200 -0.109 0.000 2.077 105 E HA -0.153 4.182 4.350 -0.025 0.000 0.193 105 E C 1.406 177.909 176.600 -0.161 0.000 0.989 105 E CA 1.523 57.853 56.400 -0.116 0.000 0.800 105 E CB -0.079 29.557 29.700 -0.107 0.000 0.746 105 E HN 0.562 nan 8.360 nan 0.000 0.452 106 L N 0.385 121.470 121.223 -0.230 0.000 2.109 106 L HA -0.036 4.289 4.340 -0.025 0.000 0.207 106 L C 2.740 179.485 176.870 -0.208 0.000 1.086 106 L CA 0.716 55.371 54.840 -0.308 0.000 0.760 106 L CB -0.454 41.299 42.059 -0.510 0.000 0.910 106 L HN 0.209 nan 8.230 nan 0.000 0.437 107 A N -0.113 122.617 122.820 -0.150 0.000 1.917 107 A HA -0.178 4.127 4.320 -0.025 0.000 0.219 107 A C 2.317 179.866 177.584 -0.058 0.000 1.182 107 A CA 2.144 54.132 52.037 -0.082 0.000 0.633 107 A CB -0.757 18.199 19.000 -0.073 0.000 0.819 107 A HN 0.212 nan 8.150 nan 0.000 0.448 108 V N -0.428 119.442 119.914 -0.073 0.000 2.446 108 V HA -0.144 3.961 4.120 -0.025 0.000 0.244 108 V C 2.469 178.520 176.094 -0.071 0.000 1.039 108 V CA 2.110 64.377 62.300 -0.057 0.000 1.045 108 V CB -0.507 31.284 31.823 -0.055 0.000 0.681 108 V HN 0.685 nan 8.190 nan 0.000 0.459 109 K N 0.238 120.573 120.400 -0.109 0.000 2.097 109 K HA -0.083 4.222 4.320 -0.025 0.000 0.206 109 K C 1.613 178.118 176.600 -0.158 0.000 1.049 109 K CA 1.523 57.730 56.287 -0.134 0.000 0.933 109 K CB -0.114 32.287 32.500 -0.165 0.000 0.717 109 K HN 0.422 nan 8.250 nan 0.000 0.442 110 L N -0.217 120.911 121.223 -0.158 0.000 2.653 110 L HA 0.269 4.593 4.340 -0.025 0.000 0.231 110 L C 0.745 177.652 176.870 0.063 0.000 1.153 110 L CA 0.136 54.887 54.840 -0.149 0.000 0.933 110 L CB 0.290 42.196 42.059 -0.256 0.000 1.175 110 L HN 0.456 nan 8.230 nan 0.000 0.473 111 G N 2.203 111.023 108.800 0.034 0.000 2.249 111 G HA2 -0.324 3.621 3.960 -0.025 0.000 0.273 111 G HA3 -0.324 3.621 3.960 -0.025 0.000 0.273 111 G C 0.569 175.533 174.900 0.106 0.000 1.036 111 G CA 0.797 45.938 45.100 0.069 0.000 0.824 111 G HN 0.605 nan 8.290 nan 0.000 0.504 112 M N -1.775 117.885 119.600 0.100 0.000 2.692 112 M HA 0.599 5.064 4.480 -0.025 0.000 0.372 112 M C -0.038 176.294 176.300 0.053 0.000 1.192 112 M CA -0.499 54.868 55.300 0.112 0.000 0.928 112 M CB 0.819 33.540 32.600 0.202 0.000 1.366 112 M HN -0.098 nan 8.290 nan 0.000 0.517 113 V N 1.895 121.826 119.914 0.030 0.000 2.614 113 V HA 0.105 4.210 4.120 -0.025 0.000 0.291 113 V C -0.152 175.953 176.094 0.020 0.000 1.049 113 V CA 0.059 62.366 62.300 0.012 0.000 1.038 113 V CB 1.055 32.878 31.823 -0.000 0.000 0.980 113 V HN 0.453 nan 8.190 nan 0.000 0.481 114 D N 5.546 125.955 120.400 0.015 0.000 2.302 114 D HA 0.286 4.911 4.640 -0.025 0.000 0.248 114 D C -1.168 175.141 176.300 0.015 0.000 1.094 114 D CA -1.305 52.708 54.000 0.022 0.000 0.897 114 D CB 1.629 42.443 40.800 0.023 0.000 1.200 114 D HN 0.300 nan 8.370 nan 0.000 0.429 115 P HA -0.078 nan 4.420 nan 0.000 0.217 115 P C 0.076 177.381 177.300 0.008 0.000 1.151 115 P CA 1.078 64.184 63.100 0.011 0.000 0.828 115 P CB 0.392 32.098 31.700 0.010 0.000 0.788 116 D N -0.957 119.449 120.400 0.010 0.000 2.323 116 D HA 0.022 4.646 4.640 -0.025 0.000 0.218 116 D C 0.452 176.757 176.300 0.007 0.000 0.973 116 D CA 0.654 54.659 54.000 0.008 0.000 0.890 116 D CB 0.112 40.918 40.800 0.010 0.000 1.011 116 D HN 0.151 nan 8.370 nan 0.000 0.499 117 E N 1.723 121.928 120.200 0.009 0.000 2.146 117 E HA 0.430 4.765 4.350 -0.025 0.000 0.282 117 E C -0.034 176.566 176.600 -0.002 0.000 0.989 117 E CA -0.058 56.346 56.400 0.006 0.000 0.799 117 E CB 1.690 31.397 29.700 0.012 0.000 1.088 117 E HN 0.105 nan 8.360 nan 0.000 0.397 118 R N 0.094 120.591 120.500 -0.005 0.000 2.867 118 R HA 0.421 4.746 4.340 -0.025 0.000 0.268 118 R C 0.010 176.303 176.300 -0.011 0.000 1.014 118 R CA -0.790 55.304 56.100 -0.010 0.000 0.946 118 R CB 1.321 31.615 30.300 -0.009 0.000 1.208 118 R HN 0.503 nan 8.270 nan 0.000 0.477 119 T N -1.501 113.043 114.554 -0.016 0.000 2.813 119 T HA 0.012 4.347 4.350 -0.025 0.000 0.297 119 T C 1.267 175.960 174.700 -0.012 0.000 1.036 119 T CA -0.197 61.894 62.100 -0.015 0.000 1.044 119 T CB 1.022 69.878 68.868 -0.020 0.000 0.993 119 T HN 0.639 nan 8.240 nan 0.000 0.535 120 S N 0.656 116.350 115.700 -0.011 0.000 2.413 120 S HA -0.220 4.235 4.470 -0.025 0.000 0.237 120 S C 1.947 176.540 174.600 -0.011 0.000 1.044 120 S CA 1.676 59.870 58.200 -0.010 0.000 1.024 120 S CB -1.570 61.624 63.200 -0.010 0.000 0.829 120 S HN 1.065 nan 8.310 nan 0.000 0.475 121 T N -2.446 112.101 114.554 -0.013 0.000 3.129 121 T HA 0.499 4.833 4.350 -0.025 0.000 0.251 121 T C 1.488 176.180 174.700 -0.014 0.000 1.117 121 T CA 0.582 62.674 62.100 -0.014 0.000 1.034 121 T CB -0.059 68.800 68.868 -0.016 0.000 0.968 121 T HN 1.056 nan 8.240 nan 0.000 0.526 122 G N 0.801 109.593 108.800 -0.013 0.000 2.176 122 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.232 122 G HA3 -0.219 3.726 3.960 -0.025 0.000 0.232 122 G C -0.139 174.752 174.900 -0.015 0.000 0.986 122 G CA -0.016 45.076 45.100 -0.013 0.000 0.643 122 G HN 0.589 nan 8.290 nan 0.000 0.522 123 M N 2.138 121.727 119.600 -0.018 0.000 2.200 123 M HA 0.524 4.989 4.480 -0.025 0.000 0.355 123 M C -1.954 174.332 176.300 -0.024 0.000 1.283 123 M CA -2.124 53.163 55.300 -0.023 0.000 1.124 123 M CB 0.686 33.270 32.600 -0.026 0.000 1.625 123 M HN -0.042 nan 8.290 nan 0.000 0.463 124 P HA 0.175 nan 4.420 nan 0.000 0.268 124 P C -1.221 176.060 177.300 -0.032 0.000 1.208 124 P CA 0.131 63.216 63.100 -0.025 0.000 0.777 124 P CB 0.396 32.080 31.700 -0.027 0.000 0.875 125 L N 0.043 121.249 121.223 -0.028 0.000 2.376 125 L HA 0.511 4.836 4.340 -0.025 0.000 0.258 125 L C 0.669 177.521 176.870 -0.031 0.000 1.013 125 L CA -0.932 53.886 54.840 -0.038 0.000 0.822 125 L CB 2.119 44.157 42.059 -0.035 0.000 1.388 125 L HN 0.314 nan 8.230 nan 0.000 0.413 126 T N -2.349 112.177 114.554 -0.047 0.000 2.828 126 T HA 0.346 4.681 4.350 -0.025 0.000 0.290 126 T C 0.452 175.155 174.700 0.004 0.000 1.019 126 T CA -0.813 61.272 62.100 -0.025 0.000 1.031 126 T CB 1.182 70.021 68.868 -0.048 0.000 1.001 126 T HN 0.784 nan 8.240 nan 0.000 0.531 127 C N 0.865 120.186 119.300 0.035 0.000 2.372 127 C HA 0.635 5.080 4.460 -0.025 0.000 0.352 127 C C 0.631 175.672 174.990 0.085 0.000 2.624 127 C CA -1.331 57.725 59.018 0.062 0.000 1.817 127 C CB -0.382 27.399 27.740 0.069 0.000 2.051 127 C HN 0.922 nan 8.230 nan 0.000 0.412 128 R N 1.117 121.684 120.500 0.112 0.000 2.755 128 R HA 0.574 4.899 4.340 -0.025 0.000 0.268 128 R C -0.224 176.094 176.300 0.030 0.000 1.295 128 R CA 0.137 56.310 56.100 0.122 0.000 1.379 128 R CB 0.574 30.965 30.300 0.151 0.000 1.170 128 R HN 0.847 nan 8.270 nan 0.000 0.584 129 A N 1.958 124.785 122.820 0.012 0.000 2.303 129 A HA 0.642 4.947 4.320 -0.025 0.000 0.317 129 A C -0.279 177.189 177.584 -0.192 0.000 1.149 129 A CA -0.525 51.418 52.037 -0.156 0.000 0.822 129 A CB 1.208 20.137 19.000 -0.117 0.000 1.131 129 A HN 0.349 nan 8.150 nan 0.000 0.493 130 V N 1.436 121.103 119.914 -0.413 0.000 2.588 130 V HA 0.559 4.664 4.120 -0.025 0.000 0.304 130 V C -1.373 174.435 176.094 -0.477 0.000 1.042 130 V CA -0.245 61.903 62.300 -0.253 0.000 0.877 130 V CB 1.329 33.053 31.823 -0.164 0.000 0.996 130 V HN 0.713 nan 8.190 nan 0.000 0.425 131 F N 4.212 124.226 119.950 0.107 0.000 2.507 131 F HA 0.625 5.136 4.527 -0.027 0.000 0.328 131 F C 0.026 175.860 175.800 0.057 0.000 1.136 131 F CA -0.602 57.448 58.000 0.083 0.000 0.930 131 F CB 1.657 40.675 39.000 0.029 0.000 1.166 131 F HN 0.232 nan 8.300 nan 0.000 0.436 132 I N 5.121 125.845 120.570 0.256 0.000 2.315 132 I HA 0.399 4.554 4.170 -0.025 0.000 0.291 132 I C -0.586 175.671 176.117 0.234 0.000 1.006 132 I CA -0.430 61.027 61.300 0.261 0.000 1.265 132 I CB 1.096 39.265 38.000 0.282 0.000 1.387 132 I HN 0.441 nan 8.210 nan 0.000 0.475 133 I N 5.183 125.862 120.570 0.182 0.000 2.406 133 I HA 0.417 4.572 4.170 -0.025 0.000 0.290 133 I C 0.874 176.915 176.117 -0.127 0.000 0.999 133 I CA -0.219 61.101 61.300 0.032 0.000 1.124 133 I CB 1.810 39.786 38.000 -0.040 0.000 1.289 133 I HN 0.597 nan 8.210 nan 0.000 0.441 134 G N 5.475 114.054 108.800 -0.368 0.000 2.634 134 G HA2 0.269 4.214 3.960 -0.025 0.000 0.255 134 G HA3 0.269 4.214 3.960 -0.025 0.000 0.255 134 G C -1.895 172.599 174.900 -0.677 0.000 1.205 134 G CA -0.982 43.554 45.100 -0.941 0.000 0.884 134 G HN 0.421 nan 8.290 nan 0.000 0.549 135 P HA -0.071 nan 4.420 nan 0.000 0.221 135 P C 1.011 178.120 177.300 -0.317 0.000 1.145 135 P CA 1.340 64.174 63.100 -0.444 0.000 0.795 135 P CB 0.107 31.584 31.700 -0.371 0.000 0.775 136 D N -0.974 119.242 120.400 -0.307 0.000 2.324 136 D HA -0.075 4.550 4.640 -0.025 0.000 0.235 136 D C 0.516 176.709 176.300 -0.179 0.000 1.095 136 D CA 0.060 53.942 54.000 -0.197 0.000 0.871 136 D CB -0.610 40.097 40.800 -0.155 0.000 0.906 136 D HN -0.041 nan 8.370 nan 0.000 0.522 137 K N -0.976 119.277 120.400 -0.244 0.000 3.407 137 K HA -0.209 4.096 4.320 -0.025 0.000 0.312 137 K C -0.255 176.315 176.600 -0.051 0.000 1.302 137 K CA 0.746 56.885 56.287 -0.246 0.000 0.931 137 K CB -2.126 30.086 32.500 -0.481 0.000 1.257 137 K HN 0.441 nan 8.250 nan 0.000 0.454 138 K N 0.632 121.002 120.400 -0.050 0.000 2.123 138 K HA 0.410 4.715 4.320 -0.025 0.000 0.259 138 K C 0.114 176.764 176.600 0.084 0.000 0.960 138 K CA -1.014 55.300 56.287 0.046 0.000 0.872 138 K CB 1.166 33.670 32.500 0.007 0.000 1.079 138 K HN -0.001 nan 8.250 nan 0.000 0.440 139 L N 2.847 124.182 121.223 0.187 0.000 2.360 139 L HA 0.093 4.418 4.340 -0.025 0.000 0.276 139 L C 0.458 177.435 176.870 0.178 0.000 1.121 139 L CA 0.585 55.571 54.840 0.243 0.000 0.845 139 L CB 0.540 42.824 42.059 0.375 0.000 1.143 139 L HN 0.515 nan 8.230 nan 0.000 0.452 140 K N 5.459 125.971 120.400 0.186 0.000 2.370 140 K HA 0.384 4.689 4.320 -0.025 0.000 0.194 140 K C -0.478 176.231 176.600 0.182 0.000 1.070 140 K CA 0.207 56.604 56.287 0.183 0.000 0.998 140 K CB 0.454 33.108 32.500 0.257 0.000 0.911 140 K HN 0.651 nan 8.250 nan 0.000 0.533 141 L N 0.162 121.501 121.223 0.194 0.000 2.700 141 L HA 0.246 4.571 4.340 -0.025 0.000 0.255 141 L C -1.819 175.138 176.870 0.144 0.000 0.933 141 L CA -0.290 54.639 54.840 0.148 0.000 0.920 141 L CB 1.942 44.077 42.059 0.127 0.000 1.472 141 L HN 0.111 nan 8.230 nan 0.000 0.426 142 S N 4.011 119.763 115.700 0.086 0.000 2.588 142 S HA 0.855 5.309 4.470 -0.025 0.000 0.275 142 S C -0.851 173.698 174.600 -0.083 0.000 1.130 142 S CA -0.721 57.458 58.200 -0.036 0.000 0.855 142 S CB 2.048 65.250 63.200 0.003 0.000 1.116 142 S HN 0.913 nan 8.310 nan 0.000 0.472 143 I N -0.946 119.505 120.570 -0.200 0.000 2.769 143 I HA 0.667 4.822 4.170 -0.025 0.000 0.298 143 I C -1.976 174.067 176.117 -0.123 0.000 1.128 143 I CA -1.535 59.703 61.300 -0.103 0.000 1.031 143 I CB 1.897 39.812 38.000 -0.141 0.000 1.235 143 I HN 0.653 nan 8.210 nan 0.000 0.423 144 L N 5.786 127.039 121.223 0.050 0.000 2.345 144 L HA 0.487 4.812 4.340 -0.025 0.000 0.274 144 L C -1.294 175.735 176.870 0.265 0.000 0.999 144 L CA -0.544 54.343 54.840 0.078 0.000 0.849 144 L CB 1.159 43.251 42.059 0.055 0.000 1.220 144 L HN 0.505 nan 8.230 nan 0.000 0.422 145 Y N 3.794 124.070 120.300 -0.041 0.000 2.420 145 Y HA 0.534 5.069 4.550 -0.024 0.000 0.334 145 Y C -2.047 173.852 175.900 -0.001 0.000 1.094 145 Y CA -3.082 55.003 58.100 -0.024 0.000 1.126 145 Y CB 1.420 39.861 38.460 -0.032 0.000 1.217 145 Y HN 0.342 nan 8.280 nan 0.000 0.462 146 P HA 0.160 nan 4.420 nan 0.000 0.276 146 P C 0.022 177.384 177.300 0.102 0.000 1.261 146 P CA -0.084 63.066 63.100 0.083 0.000 0.800 146 P CB 1.147 32.865 31.700 0.031 0.000 1.066 147 A N 1.153 124.022 122.820 0.080 0.000 2.032 147 A HA -0.188 4.116 4.320 -0.025 0.000 0.221 147 A C 1.946 179.579 177.584 0.082 0.000 1.165 147 A CA 2.611 54.699 52.037 0.085 0.000 0.645 147 A CB -2.101 16.936 19.000 0.063 0.000 0.807 147 A HN 0.708 nan 8.150 nan 0.000 0.453 148 T N -3.928 110.662 114.554 0.061 0.000 2.995 148 T HA 0.032 4.367 4.350 -0.025 0.000 0.269 148 T C 0.643 175.377 174.700 0.057 0.000 1.091 148 T CA 1.457 63.586 62.100 0.048 0.000 1.128 148 T CB -0.342 68.539 68.868 0.023 0.000 0.891 148 T HN 0.223 nan 8.240 nan 0.000 0.492 149 T N 2.038 116.639 114.554 0.078 0.000 2.991 149 T HA 0.601 4.936 4.350 -0.025 0.000 0.347 149 T C 0.451 175.264 174.700 0.190 0.000 1.122 149 T CA -0.744 61.406 62.100 0.083 0.000 1.062 149 T CB 0.970 69.824 68.868 -0.024 0.000 1.043 149 T HN 0.462 nan 8.240 nan 0.000 0.491 150 G N 2.444 111.341 108.800 0.162 0.000 2.594 150 G HA2 0.409 4.354 3.960 -0.025 0.000 0.243 150 G HA3 0.409 4.354 3.960 -0.025 0.000 0.243 150 G C 0.037 175.046 174.900 0.183 0.000 1.229 150 G CA -0.534 44.674 45.100 0.180 0.000 0.843 150 G HN 0.568 nan 8.290 nan 0.000 0.578 151 R N -0.078 120.449 120.500 0.045 0.000 2.546 151 R HA 0.217 4.542 4.340 -0.025 0.000 0.266 151 R C -0.070 176.072 176.300 -0.264 0.000 1.086 151 R CA -0.674 55.262 56.100 -0.273 0.000 1.160 151 R CB 0.579 30.360 30.300 -0.865 0.000 1.138 151 R HN 0.525 nan 8.270 nan 0.000 0.567 152 N N 1.438 119.937 118.700 -0.334 0.000 2.558 152 N HA 0.089 4.813 4.740 -0.025 0.000 0.242 152 N C -0.513 174.813 175.510 -0.306 0.000 0.979 152 N CA -0.194 52.750 53.050 -0.176 0.000 0.931 152 N CB 0.433 38.893 38.487 -0.045 0.000 1.122 152 N HN 0.434 nan 8.380 nan 0.000 0.508 153 F N 1.074 121.009 119.950 -0.026 0.000 2.710 153 F HA 0.092 4.608 4.527 -0.018 0.000 0.298 153 F C 2.191 177.986 175.800 -0.009 0.000 1.137 153 F CA 0.201 58.192 58.000 -0.015 0.000 1.444 153 F CB 0.274 39.271 39.000 -0.005 0.000 1.111 153 F HN 0.427 nan 8.300 nan 0.000 0.580 154 S N -0.291 115.463 115.700 0.090 0.000 2.406 154 S HA -0.182 4.273 4.470 -0.025 0.000 0.228 154 S C 1.987 176.579 174.600 -0.012 0.000 1.020 154 S CA 1.133 59.345 58.200 0.020 0.000 0.965 154 S CB -0.171 63.031 63.200 0.004 0.000 0.798 154 S HN 0.354 nan 8.310 nan 0.000 0.488 155 E N 1.735 121.923 120.200 -0.020 0.000 2.110 155 E HA -0.070 4.265 4.350 -0.025 0.000 0.193 155 E C 1.650 178.241 176.600 -0.014 0.000 0.988 155 E CA 1.024 57.411 56.400 -0.021 0.000 0.804 155 E CB -0.407 29.276 29.700 -0.029 0.000 0.745 155 E HN 0.526 nan 8.360 nan 0.000 0.458 156 I N 0.084 120.644 120.570 -0.016 0.000 2.226 156 I HA -0.249 3.906 4.170 -0.025 0.000 0.245 156 I C 2.270 178.414 176.117 0.046 0.000 1.100 156 I CA 0.876 62.203 61.300 0.045 0.000 1.374 156 I CB -0.203 37.869 38.000 0.120 0.000 1.057 156 I HN 0.157 nan 8.210 nan 0.000 0.413 157 L N -0.018 121.184 121.223 -0.034 0.000 2.056 157 L HA -0.200 4.125 4.340 -0.025 0.000 0.207 157 L C 2.772 179.586 176.870 -0.095 0.000 1.078 157 L CA 1.227 55.959 54.840 -0.181 0.000 0.749 157 L CB -0.570 41.312 42.059 -0.297 0.000 0.901 157 L HN 0.216 nan 8.230 nan 0.000 0.433 158 R N 0.321 120.795 120.500 -0.044 0.000 2.083 158 R HA -0.175 4.150 4.340 -0.025 0.000 0.237 158 R C 2.266 178.635 176.300 0.115 0.000 1.137 158 R CA 2.185 58.294 56.100 0.015 0.000 0.951 158 R CB -0.248 30.061 30.300 0.015 0.000 0.851 158 R HN 0.402 nan 8.270 nan 0.000 0.434 159 V N -1.673 118.287 119.914 0.076 0.000 2.667 159 V HA -0.107 3.998 4.120 -0.025 0.000 0.252 159 V C 2.155 178.265 176.094 0.025 0.000 1.065 159 V CA 1.330 63.677 62.300 0.078 0.000 1.083 159 V CB -0.547 31.313 31.823 0.062 0.000 0.692 159 V HN 0.230 nan 8.190 nan 0.000 0.468 160 I N 0.985 121.545 120.570 -0.018 0.000 2.163 160 I HA -0.202 3.953 4.170 -0.025 0.000 0.243 160 I C 2.559 178.569 176.117 -0.177 0.000 1.085 160 I CA 2.140 63.360 61.300 -0.133 0.000 1.347 160 I CB -0.612 37.308 38.000 -0.133 0.000 1.044 160 I HN 0.279 nan 8.210 nan 0.000 0.408 161 D N 0.241 120.607 120.400 -0.056 0.000 2.116 161 D HA -0.221 4.404 4.640 -0.025 0.000 0.193 161 D C 2.269 178.636 176.300 0.113 0.000 0.998 161 D CA 1.758 55.788 54.000 0.050 0.000 0.836 161 D CB -0.416 40.467 40.800 0.138 0.000 0.951 161 D HN 0.213 nan 8.370 nan 0.000 0.449 162 S N -0.201 115.581 115.700 0.137 0.000 2.353 162 S HA -0.128 4.327 4.470 -0.025 0.000 0.222 162 S C 2.198 176.721 174.600 -0.129 0.000 1.035 162 S CA 0.835 58.947 58.200 -0.147 0.000 1.025 162 S CB -0.429 62.696 63.200 -0.124 0.000 0.902 162 S HN 0.193 nan 8.310 nan 0.000 0.440 163 L N 0.874 122.047 121.223 -0.083 0.000 2.013 163 L HA -0.196 4.128 4.340 -0.025 0.000 0.212 163 L C 2.932 179.766 176.870 -0.060 0.000 1.073 163 L CA 1.790 56.611 54.840 -0.031 0.000 0.753 163 L CB -0.544 41.503 42.059 -0.019 0.000 0.890 163 L HN 0.450 nan 8.230 nan 0.000 0.432 164 Q N -0.854 118.798 119.800 -0.247 0.000 2.123 164 Q HA -0.190 4.135 4.340 -0.025 0.000 0.199 164 Q C 2.187 178.162 176.000 -0.041 0.000 0.966 164 Q CA 0.963 56.629 55.803 -0.229 0.000 0.845 164 Q CB -0.099 28.389 28.738 -0.416 0.000 0.907 164 Q HN 0.331 nan 8.270 nan 0.000 0.439 165 L N 0.778 121.973 121.223 -0.047 0.000 1.994 165 L HA -0.151 4.174 4.340 -0.025 0.000 0.208 165 L C 2.386 179.250 176.870 -0.010 0.000 1.071 165 L CA 2.420 57.251 54.840 -0.016 0.000 0.745 165 L CB -0.886 41.145 42.059 -0.047 0.000 0.892 165 L HN 0.289 nan 8.230 nan 0.000 0.431 166 T N -3.297 111.231 114.554 -0.043 0.000 3.085 166 T HA 0.074 4.408 4.350 -0.025 0.000 0.263 166 T C 1.765 176.487 174.700 0.037 0.000 1.127 166 T CA 0.602 62.685 62.100 -0.028 0.000 1.103 166 T CB -0.600 68.224 68.868 -0.073 0.000 0.921 166 T HN 0.346 nan 8.240 nan 0.000 0.510 167 A N 1.283 124.155 122.820 0.087 0.000 2.015 167 A HA -0.002 4.303 4.320 -0.025 0.000 0.219 167 A C 2.358 179.997 177.584 0.092 0.000 1.163 167 A CA 1.155 53.269 52.037 0.129 0.000 0.646 167 A CB -0.416 18.732 19.000 0.247 0.000 0.806 167 A HN 0.619 nan 8.150 nan 0.000 0.448 168 Q N -1.244 118.601 119.800 0.075 0.000 2.423 168 Q HA 0.120 4.445 4.340 -0.025 0.000 0.231 168 Q C -0.187 175.845 176.000 0.054 0.000 0.894 168 Q CA 0.401 56.241 55.803 0.063 0.000 0.938 168 Q CB 0.444 29.218 28.738 0.060 0.000 1.079 168 Q HN 0.243 nan 8.270 nan 0.000 0.552 169 K N 0.819 121.254 120.400 0.057 0.000 2.328 169 K HA 0.321 4.626 4.320 -0.025 0.000 0.246 169 K C -0.583 176.074 176.600 0.095 0.000 0.955 169 K CA -0.474 55.863 56.287 0.082 0.000 0.817 169 K CB 1.399 33.961 32.500 0.103 0.000 1.208 169 K HN -0.099 nan 8.250 nan 0.000 0.432 170 K N 1.323 121.820 120.400 0.161 0.000 3.277 170 K HA 0.085 4.390 4.320 -0.025 0.000 0.280 170 K C 0.515 177.202 176.600 0.146 0.000 1.182 170 K CA -0.153 56.232 56.287 0.163 0.000 1.219 170 K CB -0.483 32.137 32.500 0.201 0.000 1.373 170 K HN 0.386 nan 8.250 nan 0.000 0.392 171 V N -3.404 116.539 119.914 0.049 0.000 3.158 171 V HA 0.917 5.022 4.120 -0.025 0.000 0.315 171 V C -0.748 175.278 176.094 -0.114 0.000 1.148 171 V CA -1.253 61.004 62.300 -0.072 0.000 1.042 171 V CB 1.876 33.630 31.823 -0.115 0.000 1.101 171 V HN 0.108 nan 8.190 nan 0.000 0.448 172 A N 0.920 123.637 122.820 -0.171 0.000 2.475 172 A HA 0.875 5.180 4.320 -0.025 0.000 0.301 172 A C -0.133 177.272 177.584 -0.298 0.000 1.059 172 A CA -0.097 51.821 52.037 -0.198 0.000 0.710 172 A CB 1.687 20.611 19.000 -0.127 0.000 1.288 172 A HN 1.753 nan 8.150 nan 0.000 0.408 173 T N 1.114 115.429 114.554 -0.399 0.000 2.799 173 T HA 0.709 5.044 4.350 -0.025 0.000 0.286 173 T C -2.086 172.474 174.700 -0.232 0.000 0.973 173 T CA -1.404 60.344 62.100 -0.586 0.000 1.035 173 T CB 0.946 69.112 68.868 -1.169 0.000 0.932 173 T HN 0.476 nan 8.240 nan 0.000 0.469 174 P HA 0.391 nan 4.420 nan 0.000 0.277 174 P C -0.188 177.173 177.300 0.103 0.000 1.276 174 P CA -0.689 62.426 63.100 0.026 0.000 0.788 174 P CB 0.141 31.893 31.700 0.086 0.000 1.114 175 A N 0.550 123.424 122.820 0.090 0.000 2.546 175 A HA 0.081 4.386 4.320 -0.025 0.000 0.243 175 A C 0.685 178.349 177.584 0.132 0.000 1.063 175 A CA 0.511 52.605 52.037 0.094 0.000 0.757 175 A CB -1.072 17.970 19.000 0.070 0.000 0.991 175 A HN 0.697 nan 8.150 nan 0.000 0.503 176 D N -0.694 119.785 120.400 0.131 0.000 3.079 176 D HA -0.179 4.446 4.640 -0.025 0.000 0.214 176 D C -0.131 176.258 176.300 0.148 0.000 1.145 176 D CA 1.607 55.674 54.000 0.112 0.000 0.958 176 D CB -1.799 39.042 40.800 0.068 0.000 1.117 176 D HN 0.839 nan 8.370 nan 0.000 0.416 177 W N 2.140 123.444 121.300 0.006 0.000 2.391 177 W HA 0.080 4.725 4.660 -0.026 0.000 0.339 177 W C 0.376 176.890 176.519 -0.008 0.000 1.252 177 W CA 0.672 58.019 57.345 0.003 0.000 1.304 177 W CB 0.488 29.949 29.460 0.002 0.000 1.179 177 W HN -0.106 nan 8.180 nan 0.000 0.567 178 Q N 6.908 126.243 119.800 -0.775 0.000 2.348 178 Q HA 0.357 4.682 4.340 -0.025 0.000 0.271 178 Q C -2.195 172.844 176.000 -1.602 0.000 1.067 178 Q CA -2.335 52.897 55.803 -0.952 0.000 0.839 178 Q CB 1.049 29.503 28.738 -0.473 0.000 1.354 178 Q HN 0.271 nan 8.270 nan 0.000 0.447 179 P HA -0.025 nan 4.420 nan 0.000 0.261 179 P C 0.686 177.707 177.300 -0.464 0.000 1.173 179 P CA 1.415 63.994 63.100 -0.869 0.000 0.760 179 P CB 0.287 31.741 31.700 -0.409 0.000 0.783 180 G N 2.057 110.730 108.800 -0.213 0.000 2.284 180 G HA2 -0.174 3.771 3.960 -0.025 0.000 0.216 180 G HA3 -0.174 3.771 3.960 -0.025 0.000 0.216 180 G C -0.022 174.862 174.900 -0.026 0.000 1.009 180 G CA -0.307 44.743 45.100 -0.083 0.000 0.625 180 G HN 0.501 nan 8.290 nan 0.000 0.501 181 D N 1.489 121.828 120.400 -0.102 0.000 2.357 181 D HA 0.453 5.078 4.640 -0.025 0.000 0.242 181 D C 1.322 177.785 176.300 0.273 0.000 1.153 181 D CA -0.142 53.879 54.000 0.035 0.000 0.918 181 D CB 0.398 41.172 40.800 -0.043 0.000 1.181 181 D HN 0.786 nan 8.370 nan 0.000 0.435 182 R N -0.124 120.502 120.500 0.208 0.000 2.640 182 R HA 0.171 4.496 4.340 -0.025 0.000 0.270 182 R C -0.604 175.866 176.300 0.284 0.000 1.024 182 R CA -0.161 56.071 56.100 0.218 0.000 1.085 182 R CB -0.190 30.209 30.300 0.166 0.000 0.963 182 R HN 0.251 nan 8.270 nan 0.000 0.426 183 C N 2.659 122.043 119.300 0.140 0.000 2.407 183 C HA 0.567 5.012 4.460 -0.025 0.000 0.366 183 C C 0.058 174.997 174.990 -0.085 0.000 1.213 183 C CA -0.976 58.022 59.018 -0.033 0.000 2.011 183 C CB 1.566 29.231 27.740 -0.124 0.000 2.306 183 C HN 0.775 nan 8.230 nan 0.000 0.527 184 M N 1.744 121.237 119.600 -0.180 0.000 2.264 184 M HA 0.354 4.819 4.480 -0.025 0.000 0.352 184 M C -0.408 175.738 176.300 -0.256 0.000 1.173 184 M CA -0.518 54.639 55.300 -0.238 0.000 1.075 184 M CB 0.681 33.146 32.600 -0.225 0.000 1.621 184 M HN 0.330 nan 8.290 nan 0.000 0.457 185 V N 4.122 123.853 119.914 -0.304 0.000 2.508 185 V HA 0.158 4.263 4.120 -0.025 0.000 0.281 185 V C 0.600 176.616 176.094 -0.131 0.000 1.041 185 V CA -0.876 61.239 62.300 -0.308 0.000 1.016 185 V CB 0.621 32.222 31.823 -0.370 0.000 0.984 185 V HN 0.731 nan 8.190 nan 0.000 0.478 186 V N 4.012 123.889 119.914 -0.062 0.000 2.872 186 V HA 0.169 4.274 4.120 -0.025 0.000 0.307 186 V C -1.261 174.839 176.094 0.009 0.000 1.072 186 V CA -0.885 61.402 62.300 -0.021 0.000 1.148 186 V CB 0.077 31.899 31.823 -0.001 0.000 0.954 186 V HN 0.690 nan 8.190 nan 0.000 0.490 187 P HA -0.058 nan 4.420 nan 0.000 0.217 187 P C 1.581 178.901 177.300 0.033 0.000 1.148 187 P CA 1.928 65.045 63.100 0.028 0.000 0.828 187 P CB -0.065 31.642 31.700 0.010 0.000 0.783 188 G N -0.851 107.967 108.800 0.030 0.000 2.559 188 G HA2 -0.079 3.866 3.960 -0.025 0.000 0.216 188 G HA3 -0.079 3.866 3.960 -0.025 0.000 0.216 188 G C 0.371 175.300 174.900 0.049 0.000 1.126 188 G CA 0.069 45.189 45.100 0.034 0.000 0.778 188 G HN 0.194 nan 8.290 nan 0.000 0.543 189 V N 2.254 122.211 119.914 0.072 0.000 2.427 189 V HA 0.298 4.403 4.120 -0.025 0.000 0.268 189 V C 0.862 177.005 176.094 0.082 0.000 1.046 189 V CA -0.685 61.674 62.300 0.098 0.000 0.970 189 V CB 0.633 32.571 31.823 0.191 0.000 1.001 189 V HN 0.394 nan 8.190 nan 0.000 0.476 190 S N 4.583 120.319 115.700 0.061 0.000 2.584 190 S HA 0.383 4.838 4.470 -0.025 0.000 0.270 190 S C 1.411 176.047 174.600 0.060 0.000 1.346 190 S CA 0.013 58.242 58.200 0.050 0.000 1.018 190 S CB 1.392 64.612 63.200 0.033 0.000 0.899 190 S HN 1.028 nan 8.310 nan 0.000 0.542 191 A N 1.290 124.140 122.820 0.050 0.000 1.902 191 A HA -0.099 4.206 4.320 -0.025 0.000 0.217 191 A C 2.138 179.749 177.584 0.044 0.000 1.181 191 A CA 1.707 53.775 52.037 0.051 0.000 0.623 191 A CB -1.128 17.895 19.000 0.039 0.000 0.818 191 A HN 0.975 nan 8.150 nan 0.000 0.443 192 E N -0.910 119.308 120.200 0.031 0.000 2.153 192 E HA -0.205 4.130 4.350 -0.025 0.000 0.194 192 E C 2.057 178.664 176.600 0.012 0.000 0.988 192 E CA 1.175 57.587 56.400 0.020 0.000 0.811 192 E CB -0.044 29.664 29.700 0.013 0.000 0.746 192 E HN 0.804 nan 8.360 nan 0.000 0.466 193 E N -0.023 120.186 120.200 0.015 0.000 2.107 193 E HA -0.132 4.203 4.350 -0.025 0.000 0.191 193 E C 1.928 178.519 176.600 -0.014 0.000 0.982 193 E CA 0.753 57.149 56.400 -0.007 0.000 0.809 193 E CB -0.016 29.681 29.700 -0.005 0.000 0.756 193 E HN 0.217 nan 8.360 nan 0.000 0.459 194 A N 1.454 124.307 122.820 0.054 0.000 2.019 194 A HA -0.180 4.125 4.320 -0.025 0.000 0.219 194 A C 1.951 179.586 177.584 0.085 0.000 1.164 194 A CA 1.286 53.403 52.037 0.134 0.000 0.644 194 A CB -0.318 18.812 19.000 0.216 0.000 0.805 194 A HN 0.147 nan 8.150 nan 0.000 0.449 195 K N -1.319 119.108 120.400 0.046 0.000 2.097 195 K HA -0.126 4.179 4.320 -0.025 0.000 0.206 195 K C 2.082 178.685 176.600 0.004 0.000 1.049 195 K CA 1.677 57.983 56.287 0.032 0.000 0.933 195 K CB -0.274 32.239 32.500 0.021 0.000 0.717 195 K HN 0.465 nan 8.250 nan 0.000 0.442 196 T N 0.673 115.208 114.554 -0.032 0.000 2.901 196 T HA 0.003 4.338 4.350 -0.025 0.000 0.252 196 T C 1.624 176.251 174.700 -0.123 0.000 1.035 196 T CA 0.385 62.448 62.100 -0.061 0.000 1.142 196 T CB 0.053 68.884 68.868 -0.061 0.000 0.869 196 T HN 0.010 nan 8.240 nan 0.000 0.442 197 L N -0.025 121.054 121.223 -0.239 0.000 2.270 197 L HA 0.393 4.718 4.340 -0.025 0.000 0.210 197 L C -0.362 176.097 176.870 -0.684 0.000 1.104 197 L CA 1.323 55.837 54.840 -0.544 0.000 0.804 197 L CB 0.082 41.660 42.059 -0.801 0.000 0.937 197 L HN 0.199 nan 8.230 nan 0.000 0.450 198 F N -0.218 119.741 119.950 0.014 0.000 2.646 198 F HA 0.394 4.906 4.527 -0.026 0.000 0.336 198 F C -1.687 174.125 175.800 0.019 0.000 1.437 198 F CA -2.259 55.752 58.000 0.019 0.000 1.142 198 F CB 0.099 39.111 39.000 0.021 0.000 1.530 198 F HN -0.092 nan 8.300 nan 0.000 0.591 199 P HA -0.095 nan 4.420 nan 0.000 0.222 199 P C 0.405 177.761 177.300 0.094 0.000 1.147 199 P CA 1.288 64.444 63.100 0.093 0.000 0.790 199 P CB 0.429 32.160 31.700 0.052 0.000 0.780 200 N N -0.948 117.817 118.700 0.109 0.000 2.238 200 N HA 0.118 4.843 4.740 -0.025 0.000 0.222 200 N C 0.694 176.251 175.510 0.079 0.000 1.133 200 N CA -0.294 52.803 53.050 0.078 0.000 0.854 200 N CB -0.377 38.148 38.487 0.063 0.000 1.041 200 N HN 0.234 nan 8.380 nan 0.000 0.510 201 M N 1.253 120.916 119.600 0.105 0.000 2.240 201 M HA -0.090 4.375 4.480 -0.025 0.000 0.346 201 M C 0.309 176.646 176.300 0.061 0.000 1.236 201 M CA 0.854 56.198 55.300 0.073 0.000 0.986 201 M CB 0.643 33.298 32.600 0.091 0.000 1.786 201 M HN 0.069 nan 8.290 nan 0.000 0.457 202 E N 4.206 124.452 120.200 0.075 0.000 2.175 202 E HA 0.395 4.730 4.350 -0.025 0.000 0.278 202 E C -1.665 174.990 176.600 0.092 0.000 0.969 202 E CA -0.762 55.688 56.400 0.084 0.000 0.796 202 E CB 1.320 31.077 29.700 0.095 0.000 1.104 202 E HN 0.597 nan 8.360 nan 0.000 0.395 203 V N 5.878 125.820 119.914 0.046 0.000 2.304 203 V HA 0.187 4.292 4.120 -0.025 0.000 0.269 203 V C 0.170 176.269 176.094 0.008 0.000 1.036 203 V CA -0.599 61.705 62.300 0.006 0.000 0.840 203 V CB 0.852 32.667 31.823 -0.014 0.000 1.036 203 V HN 0.582 nan 8.190 nan 0.000 0.466 204 K N 4.173 124.587 120.400 0.023 0.000 2.312 204 K HA 0.593 4.897 4.320 -0.025 0.000 0.287 204 K C 0.409 176.972 176.600 -0.061 0.000 1.062 204 K CA -0.318 55.983 56.287 0.024 0.000 0.934 204 K CB 0.859 33.437 32.500 0.130 0.000 1.027 204 K HN 0.780 nan 8.250 nan 0.000 0.478 205 A N 3.407 126.203 122.820 -0.041 0.000 2.462 205 A HA 0.357 4.662 4.320 -0.025 0.000 0.243 205 A C -0.282 177.268 177.584 -0.057 0.000 1.076 205 A CA -0.411 51.594 52.037 -0.053 0.000 0.773 205 A CB 0.256 19.241 19.000 -0.026 0.000 1.010 205 A HN 0.620 nan 8.150 nan 0.000 0.493 206 V N -0.396 119.479 119.914 -0.065 0.000 3.078 206 V HA 0.584 4.689 4.120 -0.025 0.000 0.311 206 V C -2.300 173.793 176.094 -0.001 0.000 1.138 206 V CA -1.624 60.651 62.300 -0.042 0.000 1.007 206 V CB 1.169 32.939 31.823 -0.089 0.000 1.045 206 V HN 0.597 nan 8.190 nan 0.000 0.432 207 P HA -0.109 nan 4.420 nan 0.000 0.219 207 P C 1.688 179.008 177.300 0.034 0.000 1.146 207 P CA 1.905 65.019 63.100 0.024 0.000 0.808 207 P CB 0.067 31.783 31.700 0.026 0.000 0.779 208 S N -1.696 114.038 115.700 0.057 0.000 2.481 208 S HA 0.088 4.543 4.470 -0.025 0.000 0.231 208 S C 1.867 176.501 174.600 0.058 0.000 0.996 208 S CA 0.810 59.053 58.200 0.070 0.000 0.942 208 S CB -1.366 61.907 63.200 0.122 0.000 0.768 208 S HN 0.313 nan 8.310 nan 0.000 0.520 209 G N 1.037 109.861 108.800 0.040 0.000 2.184 209 G HA2 -0.282 3.663 3.960 -0.025 0.000 0.264 209 G HA3 -0.282 3.663 3.960 -0.025 0.000 0.264 209 G C 0.064 174.985 174.900 0.034 0.000 0.975 209 G CA 0.470 45.585 45.100 0.025 0.000 0.642 209 G HN 0.615 nan 8.290 nan 0.000 0.536 210 K N -0.197 120.248 120.400 0.074 0.000 2.138 210 K HA 0.495 4.800 4.320 -0.025 0.000 0.251 210 K C 1.191 177.807 176.600 0.025 0.000 1.015 210 K CA 0.132 56.492 56.287 0.123 0.000 0.917 210 K CB 0.843 33.524 32.500 0.301 0.000 1.021 210 K HN 0.282 nan 8.250 nan 0.000 0.485 211 G N 1.149 109.977 108.800 0.047 0.000 4.044 211 G HA2 0.041 3.986 3.960 -0.025 0.000 0.297 211 G HA3 0.041 3.986 3.960 -0.025 0.000 0.297 211 G C 0.439 175.301 174.900 -0.064 0.000 1.101 211 G CA -0.273 44.801 45.100 -0.043 0.000 0.884 211 G HN 0.710 nan 8.290 nan 0.000 0.538 212 Y N -1.586 118.696 120.300 -0.030 0.000 2.523 212 Y HA 0.437 4.972 4.550 -0.025 0.000 0.279 212 Y C 0.807 176.653 175.900 -0.090 0.000 1.139 212 Y CA -0.911 57.158 58.100 -0.051 0.000 1.296 212 Y CB 0.228 38.660 38.460 -0.046 0.000 1.045 212 Y HN 0.023 nan 8.280 nan 0.000 0.538 213 L N 3.594 124.416 121.223 -0.668 0.000 2.358 213 L HA 0.364 4.689 4.340 -0.025 0.000 0.274 213 L C -0.728 175.932 176.870 -0.350 0.000 1.136 213 L CA -0.166 54.367 54.840 -0.512 0.000 0.970 213 L CB -0.271 41.461 42.059 -0.545 0.000 1.314 213 L HN 0.146 nan 8.230 nan 0.000 0.427 214 R N 3.696 124.002 120.500 -0.322 0.000 2.393 214 R HA 0.429 4.754 4.340 -0.025 0.000 0.315 214 R C -1.364 174.756 176.300 -0.301 0.000 0.952 214 R CA -0.645 55.324 56.100 -0.218 0.000 0.842 214 R CB 1.436 31.657 30.300 -0.131 0.000 1.163 214 R HN 0.297 nan 8.270 nan 0.000 0.450 215 Y N 0.300 120.534 120.300 -0.110 0.000 2.457 215 Y HA 0.516 5.051 4.550 -0.025 0.000 0.333 215 Y C 0.766 176.584 175.900 -0.137 0.000 1.119 215 Y CA -0.472 57.563 58.100 -0.108 0.000 1.143 215 Y CB 2.519 40.943 38.460 -0.061 0.000 1.230 215 Y HN 0.403 nan 8.280 nan 0.000 0.469 216 T N 2.977 117.549 114.554 0.029 0.000 2.942 216 T HA 0.420 4.755 4.350 -0.025 0.000 0.327 216 T C -3.021 171.699 174.700 0.033 0.000 1.360 216 T CA -1.939 60.139 62.100 -0.035 0.000 1.055 216 T CB 1.298 69.990 68.868 -0.293 0.000 1.261 216 T HN 0.200 nan 8.240 nan 0.000 0.485 217 P HA 0.100 nan 4.420 nan 0.000 0.268 217 P C -0.751 176.611 177.300 0.103 0.000 1.208 217 P CA -0.083 63.068 63.100 0.085 0.000 0.777 217 P CB 0.254 32.002 31.700 0.081 0.000 0.875 218 Q N 3.333 123.214 119.800 0.134 0.000 2.247 218 Q HA 0.050 4.375 4.340 -0.025 0.000 0.288 218 Q C -1.963 174.120 176.000 0.138 0.000 1.079 218 Q CA -1.203 54.697 55.803 0.161 0.000 0.932 218 Q CB -0.357 28.522 28.738 0.235 0.000 1.133 218 Q HN 0.278 nan 8.270 nan 0.000 0.377 219 P HA -0.035 nan 4.420 nan 0.000 0.269 219 P C -1.149 176.213 177.300 0.104 0.000 1.209 219 P CA -0.179 63.005 63.100 0.140 0.000 0.776 219 P CB 0.457 32.260 31.700 0.170 0.000 0.876 220 K N 2.451 122.900 120.400 0.081 0.000 2.416 220 K HA 0.172 4.477 4.320 -0.025 0.000 0.283 220 K C -0.199 176.433 176.600 0.054 0.000 1.037 220 K CA 0.200 56.522 56.287 0.059 0.000 0.995 220 K CB 0.158 32.684 32.500 0.044 0.000 0.938 220 K HN 0.607 nan 8.250 nan 0.000 0.475 221 S N 0.000 115.729 115.700 0.048 0.000 2.498 221 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 221 S CA 0.000 58.225 58.200 0.042 0.000 1.107 221 S CB 0.000 63.228 63.200 0.047 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517