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 2v65_1_A DATA FIRST_RESID 2 DATA SEQUENCE STKEKLISHV MKEEPVGSRX SKVTVVGVGM VGMASAISIL LKDLCDELAM DATA SEQUENCE VDVMEDKLKG EVMDLQHGSL FLKTKIVGDX XKDYSVTANS KVVVVTAGAX DATA SEQUENCE XXXXGESRLN LVQRNVNIFK FIIPNIVKYS NCILMVVSNP VDILTYVAWK DATA SEQUENCE LSGFPRHRVI GSGTNLDSAR FRHLIGEKLH LHPSSCHAWI VGEHGDSSVP DATA SEQUENCE VWSGVNVSQG LNPQMGTEGD GENWKAIHKE VVDGAYEVIK LKGYTSWAIG DATA SEQUENCE MSVADLVESI IKNMHKVHPV STLVQGMHGV KDEVFLSVPC VLGNSGLTXD DATA SEQUENCE VIHMTLKAEE EKQLQKSAET LWGVQKELTL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 T N 1.223 115.775 114.554 -0.002 0.000 2.812 3 T HA 0.019 4.369 4.350 0.001 0.000 0.264 3 T C 1.724 176.424 174.700 0.000 0.000 1.042 3 T CA 1.537 63.636 62.100 -0.002 0.000 1.140 3 T CB -0.523 68.344 68.868 -0.003 0.000 0.870 3 T HN 0.667 nan 8.240 nan 0.000 0.445 4 K N 1.305 121.705 120.400 -0.000 0.000 2.020 4 K HA -0.211 4.109 4.320 0.001 0.000 0.212 4 K C 2.165 178.769 176.600 0.006 0.000 1.050 4 K CA 1.747 58.035 56.287 0.003 0.000 0.929 4 K CB -0.104 32.396 32.500 0.001 0.000 0.714 4 K HN 0.408 nan 8.250 nan 0.000 0.443 5 E N 0.386 120.589 120.200 0.005 0.000 2.085 5 E HA -0.197 4.154 4.350 0.001 0.000 0.194 5 E C 2.050 178.654 176.600 0.008 0.000 0.994 5 E CA 1.450 57.854 56.400 0.008 0.000 0.801 5 E CB 0.021 29.724 29.700 0.004 0.000 0.743 5 E HN 0.308 nan 8.360 nan 0.000 0.453 6 K N 0.240 120.643 120.400 0.005 0.000 2.147 6 K HA -0.152 4.168 4.320 0.001 0.000 0.205 6 K C 2.051 178.654 176.600 0.005 0.000 1.049 6 K CA 0.772 57.061 56.287 0.004 0.000 0.936 6 K CB -0.002 32.499 32.500 0.002 0.000 0.722 6 K HN 0.052 nan 8.250 nan 0.000 0.446 7 L N 0.179 121.406 121.223 0.006 0.000 2.253 7 L HA 0.221 4.562 4.340 0.001 0.000 0.205 7 L C 0.237 177.112 176.870 0.009 0.000 1.078 7 L CA 0.890 55.733 54.840 0.006 0.000 0.805 7 L CB 0.572 42.634 42.059 0.004 0.000 0.963 7 L HN -0.054 nan 8.230 nan 0.000 0.459 8 I N -0.041 120.538 120.570 0.015 0.000 2.498 8 I HA 0.318 4.489 4.170 0.001 0.000 0.290 8 I C -0.688 175.449 176.117 0.035 0.000 1.032 8 I CA -0.650 60.664 61.300 0.023 0.000 1.073 8 I CB 1.908 39.926 38.000 0.031 0.000 1.251 8 I HN 0.029 nan 8.210 nan 0.000 0.426 9 S N 3.261 118.982 115.700 0.035 0.000 2.498 9 S HA 0.408 4.878 4.470 0.001 0.000 0.317 9 S C -0.709 173.930 174.600 0.066 0.000 1.090 9 S CA -0.716 57.513 58.200 0.049 0.000 1.089 9 S CB 0.978 64.194 63.200 0.027 0.000 0.997 9 S HN 0.636 nan 8.310 nan 0.000 0.470 10 H N 2.489 121.557 119.070 -0.002 0.000 2.899 10 H HA 0.376 4.933 4.556 0.001 0.000 0.303 10 H C 0.836 176.163 175.328 -0.001 0.000 1.042 10 H CA 0.292 56.339 56.048 -0.002 0.000 1.479 10 H CB 0.818 30.578 29.762 -0.002 0.000 1.493 10 H HN 0.640 nan 8.280 nan 0.000 0.534 11 V N 3.048 122.800 119.914 -0.271 0.000 3.085 11 V HA 0.280 4.401 4.120 0.001 0.000 0.345 11 V C 0.307 176.287 176.094 -0.188 0.000 1.397 11 V CA -0.411 61.797 62.300 -0.153 0.000 1.165 11 V CB -0.634 31.127 31.823 -0.104 0.000 1.153 11 V HN 0.650 nan 8.190 nan 0.000 0.495 12 M N 1.129 120.538 119.600 -0.318 0.000 2.125 12 M HA 0.503 4.984 4.480 0.001 0.000 0.321 12 M C 0.640 176.981 176.300 0.069 0.000 0.983 12 M CA -0.387 54.831 55.300 -0.137 0.000 0.934 12 M CB 1.938 34.426 32.600 -0.187 0.000 1.542 12 M HN 0.084 nan 8.290 nan 0.000 0.424 13 K N 2.144 122.574 120.400 0.048 0.000 2.025 13 K HA -0.092 4.229 4.320 0.001 0.000 0.207 13 K C 0.301 176.942 176.600 0.069 0.000 1.049 13 K CA 1.361 57.687 56.287 0.064 0.000 0.933 13 K CB 0.038 32.558 32.500 0.034 0.000 0.714 13 K HN 0.755 nan 8.250 nan 0.000 0.438 14 E N 1.340 121.572 120.200 0.054 0.000 2.280 14 E HA 0.096 4.446 4.350 0.001 0.000 0.264 14 E C -0.715 175.922 176.600 0.062 0.000 1.064 14 E CA -0.801 55.627 56.400 0.047 0.000 0.900 14 E CB 0.718 30.436 29.700 0.030 0.000 1.123 14 E HN -0.089 nan 8.360 nan 0.000 0.418 15 E N 2.216 122.443 120.200 0.045 0.000 2.413 15 E HA 0.071 4.421 4.350 0.001 0.000 0.263 15 E C -1.785 174.842 176.600 0.045 0.000 1.015 15 E CA -1.391 55.035 56.400 0.042 0.000 0.916 15 E CB 0.046 29.761 29.700 0.025 0.000 0.947 15 E HN 0.492 nan 8.360 nan 0.000 0.440 16 P HA -0.067 nan 4.420 nan 0.000 0.267 16 P C 1.040 178.358 177.300 0.030 0.000 1.200 16 P CA 0.082 63.209 63.100 0.045 0.000 0.772 16 P CB 0.551 32.279 31.700 0.047 0.000 0.855 17 V N -0.939 118.990 119.914 0.025 0.000 2.970 17 V HA 0.191 4.312 4.120 0.001 0.000 0.260 17 V C 1.010 177.115 176.094 0.019 0.000 1.100 17 V CA 0.916 63.228 62.300 0.020 0.000 1.122 17 V CB -1.755 30.078 31.823 0.017 0.000 0.721 17 V HN 1.026 nan 8.190 nan 0.000 0.483 18 G N 0.282 109.093 108.800 0.019 0.000 2.814 18 G HA2 -0.165 3.795 3.960 0.001 0.000 0.677 18 G HA3 -0.165 3.795 3.960 0.001 0.000 0.677 18 G C -0.308 174.601 174.900 0.014 0.000 1.429 18 G CA -0.318 44.792 45.100 0.016 0.000 0.868 18 G HN 0.965 nan 8.290 nan 0.000 0.553 19 S N 0.524 116.232 115.700 0.012 0.000 2.563 19 S HA 0.479 4.949 4.470 0.001 0.000 0.284 19 S C 0.943 175.551 174.600 0.014 0.000 1.331 19 S CA 0.407 58.614 58.200 0.012 0.000 1.047 19 S CB 0.929 64.134 63.200 0.009 0.000 0.859 19 S HN 0.748 nan 8.310 nan 0.000 0.514 23 K N 2.506 122.916 120.400 0.017 0.000 2.416 23 K HA 0.377 4.697 4.320 0.001 0.000 0.283 23 K C -0.595 176.016 176.600 0.019 0.000 1.037 23 K CA 0.282 56.578 56.287 0.016 0.000 0.995 23 K CB 0.404 32.914 32.500 0.016 0.000 0.938 23 K HN 0.132 nan 8.250 nan 0.000 0.475 24 V N 3.510 123.433 119.914 0.015 0.000 2.628 24 V HA 0.305 4.426 4.120 0.001 0.000 0.306 24 V C -0.282 175.818 176.094 0.010 0.000 1.045 24 V CA -0.797 61.513 62.300 0.017 0.000 0.905 24 V CB 2.103 33.935 31.823 0.015 0.000 0.997 24 V HN 0.818 nan 8.190 nan 0.000 0.436 25 T N 3.269 117.831 114.554 0.014 0.000 2.807 25 T HA 0.554 4.904 4.350 0.001 0.000 0.279 25 T C -0.579 174.121 174.700 -0.000 0.000 0.993 25 T CA -0.367 61.734 62.100 0.002 0.000 0.970 25 T CB 1.693 70.569 68.868 0.013 0.000 0.950 25 T HN 0.349 nan 8.240 nan 0.000 0.441 26 V N 4.103 124.008 119.914 -0.016 0.000 2.328 26 V HA 0.294 4.415 4.120 0.001 0.000 0.278 26 V C 0.089 176.164 176.094 -0.032 0.000 1.021 26 V CA -0.760 61.530 62.300 -0.016 0.000 0.838 26 V CB 1.444 33.259 31.823 -0.014 0.000 0.999 26 V HN 0.720 nan 8.190 nan 0.000 0.447 27 V N 4.906 124.808 119.914 -0.020 0.000 2.427 27 V HA 0.735 4.856 4.120 0.001 0.000 0.268 27 V C 0.780 176.863 176.094 -0.018 0.000 1.046 27 V CA 0.697 62.983 62.300 -0.023 0.000 0.970 27 V CB 0.437 32.264 31.823 0.006 0.000 1.001 27 V HN 1.240 nan 8.190 nan 0.000 0.476 28 G N 3.587 112.369 108.800 -0.030 0.000 3.226 28 G HA2 0.059 4.019 3.960 0.001 0.000 0.685 28 G HA3 0.059 4.019 3.960 0.001 0.000 0.685 28 G C -0.508 174.373 174.900 -0.031 0.000 1.207 28 G CA -0.394 44.695 45.100 -0.019 0.000 0.877 28 G HN 1.628 nan 8.290 nan 0.000 0.585 29 V N 1.223 121.115 119.914 -0.037 0.000 2.982 29 V HA 0.732 4.852 4.120 0.001 0.000 0.368 29 V C 1.279 177.343 176.094 -0.051 0.000 1.350 29 V CA 0.815 63.089 62.300 -0.044 0.000 1.251 29 V CB 0.103 31.896 31.823 -0.049 0.000 1.284 29 V HN 1.795 nan 8.190 nan 0.000 0.533 30 G N -0.260 108.512 108.800 -0.047 0.000 2.683 30 G HA2 0.291 4.251 3.960 0.001 0.000 0.260 30 G HA3 0.291 4.251 3.960 0.001 0.000 0.260 30 G C 0.744 175.590 174.900 -0.091 0.000 1.238 30 G CA -0.326 44.736 45.100 -0.063 0.000 0.934 30 G HN 0.144 nan 8.290 nan 0.000 0.534 31 M N -0.254 119.269 119.600 -0.128 0.000 2.358 31 M HA -0.072 4.409 4.480 0.001 0.000 0.264 31 M C 2.574 178.759 176.300 -0.193 0.000 1.064 31 M CA 0.574 55.758 55.300 -0.193 0.000 1.093 31 M CB -1.037 31.418 32.600 -0.242 0.000 1.401 31 M HN 0.265 nan 8.290 nan 0.000 0.440 32 V N -0.303 119.541 119.914 -0.116 0.000 2.453 32 V HA -0.112 4.008 4.120 0.001 0.000 0.247 32 V C 2.537 178.591 176.094 -0.066 0.000 1.048 32 V CA 1.878 64.121 62.300 -0.095 0.000 1.049 32 V CB -1.314 30.481 31.823 -0.046 0.000 0.672 32 V HN 0.512 nan 8.190 nan 0.000 0.457 33 G N -0.302 108.468 108.800 -0.050 0.000 2.421 33 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 33 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 33 G C 1.512 176.395 174.900 -0.028 0.000 1.171 33 G CA 0.966 46.047 45.100 -0.032 0.000 0.775 33 G HN 0.316 nan 8.290 nan 0.000 0.543 34 M N 1.269 120.843 119.600 -0.042 0.000 2.132 34 M HA 0.120 4.601 4.480 0.001 0.000 0.263 34 M C 2.973 179.291 176.300 0.031 0.000 1.065 34 M CA 1.131 56.425 55.300 -0.010 0.000 1.122 34 M CB -1.396 31.194 32.600 -0.016 0.000 1.365 34 M HN 0.299 nan 8.290 nan 0.000 0.411 35 A N -0.182 122.618 122.820 -0.034 0.000 1.972 35 A HA -0.093 4.227 4.320 0.001 0.000 0.219 35 A C 2.524 180.157 177.584 0.082 0.000 1.169 35 A CA 1.977 54.041 52.037 0.045 0.000 0.635 35 A CB -0.705 18.183 19.000 -0.187 0.000 0.810 35 A HN 0.484 nan 8.150 nan 0.000 0.446 36 S N -0.194 115.522 115.700 0.027 0.000 2.368 36 S HA 0.024 4.494 4.470 0.001 0.000 0.224 36 S C 2.328 176.954 174.600 0.042 0.000 1.029 36 S CA 1.083 59.303 58.200 0.032 0.000 0.988 36 S CB -0.407 62.799 63.200 0.011 0.000 0.838 36 S HN 0.781 nan 8.310 nan 0.000 0.462 37 A N 1.131 123.973 122.820 0.036 0.000 1.898 37 A HA 0.049 4.369 4.320 0.001 0.000 0.216 37 A C 2.089 179.707 177.584 0.056 0.000 1.181 37 A CA 1.042 53.100 52.037 0.035 0.000 0.620 37 A CB -0.615 18.397 19.000 0.020 0.000 0.819 37 A HN 0.456 nan 8.150 nan 0.000 0.442 38 I N -0.462 120.159 120.570 0.086 0.000 2.439 38 I HA -0.166 4.004 4.170 0.001 0.000 0.251 38 I C 2.512 178.685 176.117 0.093 0.000 1.139 38 I CA 1.046 62.406 61.300 0.100 0.000 1.438 38 I CB 0.032 38.117 38.000 0.143 0.000 1.085 38 I HN 0.229 nan 8.210 nan 0.000 0.427 39 S N 0.627 116.389 115.700 0.105 0.000 2.383 39 S HA -0.107 4.363 4.470 0.001 0.000 0.227 39 S C 1.945 176.580 174.600 0.059 0.000 1.026 39 S CA 1.169 59.420 58.200 0.084 0.000 0.981 39 S CB -0.213 63.045 63.200 0.095 0.000 0.818 39 S HN 0.344 nan 8.310 nan 0.000 0.472 40 I N 1.244 121.845 120.570 0.051 0.000 2.226 40 I HA -0.172 3.998 4.170 0.001 0.000 0.245 40 I C 1.961 178.101 176.117 0.038 0.000 1.100 40 I CA 1.073 62.396 61.300 0.039 0.000 1.374 40 I CB -0.303 37.715 38.000 0.031 0.000 1.057 40 I HN 0.238 nan 8.210 nan 0.000 0.413 41 L N -0.082 121.167 121.223 0.043 0.000 2.072 41 L HA -0.174 4.167 4.340 0.001 0.000 0.205 41 L C 2.388 179.287 176.870 0.049 0.000 1.079 41 L CA 1.143 56.009 54.840 0.045 0.000 0.752 41 L CB -0.417 41.672 42.059 0.049 0.000 0.906 41 L HN 0.249 nan 8.230 nan 0.000 0.436 42 L N -0.417 120.836 121.223 0.051 0.000 2.376 42 L HA -0.134 4.207 4.340 0.001 0.000 0.219 42 L C 1.795 178.688 176.870 0.039 0.000 1.133 42 L CA 1.053 55.920 54.840 0.046 0.000 0.816 42 L CB -0.143 41.939 42.059 0.038 0.000 0.933 42 L HN 0.184 nan 8.230 nan 0.000 0.449 43 K N -0.605 119.818 120.400 0.039 0.000 2.399 43 K HA 0.074 4.395 4.320 0.001 0.000 0.204 43 K C -0.666 175.954 176.600 0.033 0.000 1.023 43 K CA -0.199 56.108 56.287 0.034 0.000 1.127 43 K CB 0.459 32.980 32.500 0.035 0.000 0.856 43 K HN 0.081 nan 8.250 nan 0.000 0.514 44 D N 1.528 121.949 120.400 0.035 0.000 3.003 44 D HA -0.205 4.436 4.640 0.001 0.000 0.223 44 D C 0.361 176.677 176.300 0.027 0.000 1.204 44 D CA 0.758 54.776 54.000 0.031 0.000 0.828 44 D CB -0.944 39.874 40.800 0.030 0.000 0.918 44 D HN 0.322 nan 8.370 nan 0.000 0.401 45 L N -1.135 120.104 121.223 0.026 0.000 2.575 45 L HA 0.176 4.517 4.340 0.001 0.000 0.228 45 L C 1.287 178.169 176.870 0.019 0.000 1.075 45 L CA 0.345 55.199 54.840 0.022 0.000 0.867 45 L CB 0.456 42.529 42.059 0.023 0.000 1.097 45 L HN 0.548 nan 8.230 nan 0.000 0.485 46 C N -2.912 116.399 119.300 0.019 0.000 3.171 46 C HA 0.486 4.947 4.460 0.001 0.000 0.308 46 C C 0.603 175.602 174.990 0.015 0.000 1.334 46 C CA -0.645 58.383 59.018 0.016 0.000 1.473 46 C CB 1.569 29.318 27.740 0.015 0.000 1.866 46 C HN 0.381 nan 8.230 nan 0.000 0.465 47 D N -0.554 119.854 120.400 0.013 0.000 2.350 47 D HA 0.163 4.804 4.640 0.001 0.000 0.213 47 D C 0.232 176.537 176.300 0.008 0.000 1.031 47 D CA 0.650 54.657 54.000 0.011 0.000 0.861 47 D CB 0.150 40.956 40.800 0.011 0.000 0.926 47 D HN 0.896 nan 8.370 nan 0.000 0.520 48 E N -0.397 119.807 120.200 0.007 0.000 2.343 48 E HA 0.391 4.742 4.350 0.001 0.000 0.286 48 E C -2.076 174.525 176.600 0.001 0.000 0.915 48 E CA -0.785 55.616 56.400 0.002 0.000 0.784 48 E CB 1.656 31.356 29.700 -0.000 0.000 1.251 48 E HN 0.050 nan 8.360 nan 0.000 0.407 49 L N 3.770 124.991 121.223 -0.003 0.000 2.325 49 L HA 0.817 5.158 4.340 0.001 0.000 0.281 49 L C -1.187 175.671 176.870 -0.020 0.000 1.004 49 L CA -0.243 54.593 54.840 -0.006 0.000 0.823 49 L CB 1.395 43.455 42.059 0.000 0.000 1.236 49 L HN 0.618 nan 8.230 nan 0.000 0.415 50 A N 6.423 129.227 122.820 -0.026 0.000 2.337 50 A HA 0.862 5.183 4.320 0.001 0.000 0.329 50 A C -0.641 176.906 177.584 -0.060 0.000 1.146 50 A CA -0.688 51.320 52.037 -0.048 0.000 0.800 50 A CB 1.087 20.055 19.000 -0.054 0.000 1.220 50 A HN 0.732 nan 8.150 nan 0.000 0.472 51 M N 1.482 121.032 119.600 -0.082 0.000 2.664 51 M HA 0.704 5.184 4.480 0.001 0.000 0.314 51 M C -1.014 175.194 176.300 -0.152 0.000 1.200 51 M CA -0.897 54.346 55.300 -0.095 0.000 0.916 51 M CB 2.066 34.621 32.600 -0.075 0.000 1.717 51 M HN 0.585 nan 8.290 nan 0.000 0.470 52 V N 1.198 121.009 119.914 -0.171 0.000 3.000 52 V HA 0.646 4.767 4.120 0.001 0.000 0.300 52 V C -2.219 173.765 176.094 -0.183 0.000 1.251 52 V CA -0.224 61.915 62.300 -0.268 0.000 0.972 52 V CB 2.294 33.797 31.823 -0.534 0.000 1.065 52 V HN 1.008 nan 8.190 nan 0.000 0.431 53 D N 2.622 122.929 120.400 -0.156 0.000 2.728 53 D HA 0.230 4.871 4.640 0.001 0.000 0.249 53 D C 0.471 176.739 176.300 -0.053 0.000 1.225 53 D CA 0.323 54.281 54.000 -0.071 0.000 0.748 53 D CB 2.405 43.170 40.800 -0.057 0.000 1.326 53 D HN 0.774 nan 8.370 nan 0.000 0.426 54 V N -0.144 119.760 119.914 -0.017 0.000 2.871 54 V HA 0.148 4.269 4.120 0.001 0.000 0.256 54 V C 1.512 177.586 176.094 -0.033 0.000 1.082 54 V CA 0.729 63.017 62.300 -0.020 0.000 1.105 54 V CB -0.621 31.189 31.823 -0.022 0.000 0.713 54 V HN 0.466 nan 8.190 nan 0.000 0.473 55 M N 1.663 121.243 119.600 -0.033 0.000 3.042 55 M HA 0.174 4.654 4.480 0.001 0.000 0.283 55 M C 1.342 177.617 176.300 -0.042 0.000 1.473 55 M CA 0.228 55.507 55.300 -0.035 0.000 1.583 55 M CB 0.203 32.784 32.600 -0.032 0.000 1.221 55 M HN 0.430 nan 8.290 nan 0.000 0.518 56 E N 1.650 121.825 120.200 -0.042 0.000 2.070 56 E HA -0.249 4.101 4.350 0.001 0.000 0.197 56 E C 0.938 177.511 176.600 -0.044 0.000 1.004 56 E CA 1.915 58.288 56.400 -0.046 0.000 0.805 56 E CB 0.356 30.032 29.700 -0.041 0.000 0.744 56 E HN 0.616 nan 8.360 nan 0.000 0.451 57 D N 0.034 120.412 120.400 -0.037 0.000 2.097 57 D HA -0.152 4.489 4.640 0.001 0.000 0.195 57 D C 1.781 178.058 176.300 -0.038 0.000 0.989 57 D CA 1.024 55.003 54.000 -0.035 0.000 0.827 57 D CB -0.162 40.621 40.800 -0.029 0.000 0.966 57 D HN 0.099 nan 8.370 nan 0.000 0.456 58 K N 0.014 120.390 120.400 -0.039 0.000 2.063 58 K HA -0.159 4.161 4.320 0.001 0.000 0.208 58 K C 2.135 178.707 176.600 -0.047 0.000 1.048 58 K CA 0.688 56.950 56.287 -0.041 0.000 0.928 58 K CB -0.245 32.230 32.500 -0.041 0.000 0.713 58 K HN 0.036 nan 8.250 nan 0.000 0.442 59 L N 1.765 122.957 121.223 -0.052 0.000 1.970 59 L HA -0.224 4.116 4.340 0.001 0.000 0.212 59 L C 1.921 178.753 176.870 -0.063 0.000 1.071 59 L CA 1.908 56.712 54.840 -0.061 0.000 0.751 59 L CB -0.322 41.695 42.059 -0.071 0.000 0.889 59 L HN 0.050 nan 8.230 nan 0.000 0.432 60 K N -0.531 119.833 120.400 -0.060 0.000 2.152 60 K HA -0.123 4.197 4.320 0.001 0.000 0.206 60 K C 1.930 178.490 176.600 -0.068 0.000 1.048 60 K CA 1.171 57.421 56.287 -0.062 0.000 0.933 60 K CB -0.594 31.875 32.500 -0.052 0.000 0.721 60 K HN 0.638 nan 8.250 nan 0.000 0.447 61 G N 1.439 110.205 108.800 -0.058 0.000 2.396 61 G HA2 -0.195 3.765 3.960 0.001 0.000 0.214 61 G HA3 -0.195 3.765 3.960 0.001 0.000 0.214 61 G C 1.302 176.162 174.900 -0.067 0.000 1.166 61 G CA 0.222 45.288 45.100 -0.057 0.000 0.793 61 G HN 0.155 nan 8.290 nan 0.000 0.533 62 E N 0.611 120.777 120.200 -0.058 0.000 2.038 62 E HA -0.100 4.250 4.350 0.001 0.000 0.195 62 E C 2.824 179.383 176.600 -0.068 0.000 1.000 62 E CA 0.932 57.301 56.400 -0.051 0.000 0.803 62 E CB -0.698 28.976 29.700 -0.044 0.000 0.750 62 E HN 0.296 nan 8.360 nan 0.000 0.448 63 V N 1.677 121.544 119.914 -0.079 0.000 2.453 63 V HA -0.190 3.930 4.120 0.001 0.000 0.247 63 V C 2.483 178.498 176.094 -0.131 0.000 1.048 63 V CA 1.558 63.807 62.300 -0.086 0.000 1.049 63 V CB -0.441 31.335 31.823 -0.079 0.000 0.672 63 V HN 0.252 nan 8.190 nan 0.000 0.457 64 M N 0.045 119.542 119.600 -0.171 0.000 2.117 64 M HA -0.196 4.284 4.480 0.001 0.000 0.262 64 M C 1.990 177.965 176.300 -0.542 0.000 1.065 64 M CA 2.221 57.330 55.300 -0.319 0.000 1.114 64 M CB -0.301 32.144 32.600 -0.258 0.000 1.361 64 M HN 0.338 nan 8.290 nan 0.000 0.408 65 D N 0.333 120.550 120.400 -0.305 0.000 2.097 65 D HA -0.135 4.506 4.640 0.001 0.000 0.195 65 D C 1.950 178.192 176.300 -0.096 0.000 0.989 65 D CA 1.436 55.318 54.000 -0.197 0.000 0.827 65 D CB -0.220 40.545 40.800 -0.057 0.000 0.966 65 D HN 0.450 nan 8.370 nan 0.000 0.456 66 L N 0.026 121.209 121.223 -0.067 0.000 2.093 66 L HA -0.110 4.230 4.340 0.001 0.000 0.208 66 L C 2.690 179.555 176.870 -0.007 0.000 1.085 66 L CA 0.784 55.620 54.840 -0.006 0.000 0.755 66 L CB -0.435 41.623 42.059 -0.003 0.000 0.904 66 L HN 0.029 nan 8.230 nan 0.000 0.435 67 Q N -0.711 119.048 119.800 -0.069 0.000 2.135 67 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 67 Q C 2.162 178.206 176.000 0.073 0.000 0.981 67 Q CA 1.368 57.155 55.803 -0.026 0.000 0.856 67 Q CB -0.100 28.603 28.738 -0.059 0.000 0.902 67 Q HN 0.524 nan 8.270 nan 0.000 0.425 68 H N -1.375 117.699 119.070 0.008 0.000 2.489 68 H HA -0.017 4.540 4.556 0.001 0.000 0.293 68 H C 1.746 177.084 175.328 0.017 0.000 1.066 68 H CA 1.244 57.297 56.048 0.008 0.000 1.305 68 H CB -0.363 29.414 29.762 0.025 0.000 1.386 68 H HN 0.321 nan 8.280 nan 0.000 0.551 69 G N -0.774 108.128 108.800 0.171 0.000 3.233 69 G HA2 -0.040 3.920 3.960 0.001 0.000 0.227 69 G HA3 -0.040 3.920 3.960 0.001 0.000 0.227 69 G C 1.388 176.297 174.900 0.014 0.000 1.175 69 G CA 0.107 45.309 45.100 0.169 0.000 0.781 69 G HN 0.216 nan 8.290 nan 0.000 0.542 70 S N 0.327 116.013 115.700 -0.024 0.000 2.461 70 S HA -0.165 4.306 4.470 0.001 0.000 0.246 70 S C 2.074 176.583 174.600 -0.152 0.000 1.007 70 S CA 0.813 58.979 58.200 -0.056 0.000 0.976 70 S CB -0.103 63.075 63.200 -0.037 0.000 0.763 70 S HN 0.373 nan 8.310 nan 0.000 0.508 71 L N 0.376 121.377 121.223 -0.370 0.000 2.156 71 L HA 0.135 4.475 4.340 0.001 0.000 0.208 71 L C 0.945 177.544 176.870 -0.452 0.000 1.095 71 L CA 1.692 56.217 54.840 -0.524 0.000 0.770 71 L CB -0.452 41.089 42.059 -0.863 0.000 0.914 71 L HN 0.241 nan 8.230 nan 0.000 0.439 72 F N -0.698 119.260 119.950 0.014 0.000 2.660 72 F HA 0.346 4.873 4.527 0.001 0.000 0.302 72 F C 0.400 176.208 175.800 0.012 0.000 1.103 72 F CA -0.340 57.666 58.000 0.011 0.000 1.340 72 F CB -0.517 38.490 39.000 0.011 0.000 1.048 72 F HN -0.114 nan 8.300 nan 0.000 0.551 73 L N -0.723 120.555 121.223 0.090 0.000 2.250 73 L HA 0.538 4.878 4.340 0.001 0.000 0.252 73 L C 0.460 177.349 176.870 0.032 0.000 1.054 73 L CA -0.956 53.926 54.840 0.071 0.000 0.856 73 L CB 1.927 44.026 42.059 0.066 0.000 1.443 73 L HN -0.252 nan 8.230 nan 0.000 0.427 74 K N -0.335 120.084 120.400 0.030 0.000 2.665 74 K HA 0.291 4.611 4.320 0.001 0.000 0.194 74 K C -1.141 175.469 176.600 0.016 0.000 1.135 74 K CA -0.014 56.284 56.287 0.019 0.000 1.089 74 K CB 1.378 33.892 32.500 0.024 0.000 0.817 74 K HN 0.568 nan 8.250 nan 0.000 0.506 75 T N 0.819 115.383 114.554 0.015 0.000 2.893 75 T HA 0.223 4.574 4.350 0.001 0.000 0.293 75 T C -0.891 173.812 174.700 0.005 0.000 1.027 75 T CA -0.732 61.375 62.100 0.012 0.000 0.988 75 T CB 2.476 71.354 68.868 0.016 0.000 1.043 75 T HN 0.025 nan 8.240 nan 0.000 0.461 76 K N 2.722 123.123 120.400 0.001 0.000 2.322 76 K HA 0.432 4.753 4.320 0.001 0.000 0.283 76 K C -0.954 175.642 176.600 -0.008 0.000 1.042 76 K CA -0.301 55.984 56.287 -0.004 0.000 0.958 76 K CB 0.271 32.767 32.500 -0.005 0.000 0.984 76 K HN 0.525 nan 8.250 nan 0.000 0.473 77 I N 5.705 126.268 120.570 -0.013 0.000 2.389 77 I HA 0.230 4.401 4.170 0.001 0.000 0.288 77 I C -0.367 175.731 176.117 -0.032 0.000 0.999 77 I CA -1.030 60.258 61.300 -0.020 0.000 1.129 77 I CB 1.690 39.680 38.000 -0.018 0.000 1.288 77 I HN 0.414 nan 8.210 nan 0.000 0.444 78 V N 2.352 122.242 119.914 -0.039 0.000 3.046 78 V HA 1.090 5.211 4.120 0.001 0.000 0.316 78 V C -0.200 175.854 176.094 -0.067 0.000 1.104 78 V CA -0.610 61.658 62.300 -0.053 0.000 1.006 78 V CB 1.867 33.656 31.823 -0.055 0.000 1.058 78 V HN 0.875 nan 8.190 nan 0.000 0.440 79 G N 0.914 109.667 108.800 -0.080 0.000 2.715 79 G HA2 0.583 4.544 3.960 0.001 0.000 0.297 79 G HA3 0.583 4.544 3.960 0.001 0.000 0.297 79 G C -1.980 172.857 174.900 -0.105 0.000 1.386 79 G CA -0.108 44.934 45.100 -0.096 0.000 1.157 79 G HN 1.108 nan 8.290 nan 0.000 0.585 84 D N 0.426 120.781 120.400 -0.075 0.000 2.390 84 D HA -0.024 4.616 4.640 0.001 0.000 0.249 84 D C 0.118 176.367 176.300 -0.085 0.000 1.144 84 D CA 0.216 54.206 54.000 -0.016 0.000 0.880 84 D CB 0.568 41.350 40.800 -0.030 0.000 1.182 84 D HN 0.160 nan 8.370 nan 0.000 0.451 85 Y N 1.412 121.683 120.300 -0.048 0.000 2.578 85 Y HA -0.102 4.448 4.550 0.001 0.000 0.297 85 Y C 2.509 178.162 175.900 -0.411 0.000 1.176 85 Y CA 0.480 58.548 58.100 -0.053 0.000 1.315 85 Y CB 0.066 38.628 38.460 0.170 0.000 1.031 85 Y HN 0.415 nan 8.280 nan 0.000 0.524 86 S N -1.950 113.384 115.700 -0.610 0.000 2.515 86 S HA -0.112 4.359 4.470 0.001 0.000 0.231 86 S C 1.988 176.317 174.600 -0.451 0.000 0.987 86 S CA 0.828 58.404 58.200 -1.039 0.000 0.936 86 S CB -0.671 62.102 63.200 -0.712 0.000 0.766 86 S HN 0.286 nan 8.310 nan 0.000 0.528 87 V N 3.149 122.894 119.914 -0.283 0.000 2.667 87 V HA -0.073 4.048 4.120 0.001 0.000 0.252 87 V C 2.561 178.574 176.094 -0.134 0.000 1.065 87 V CA 2.070 64.262 62.300 -0.181 0.000 1.083 87 V CB -0.877 30.846 31.823 -0.166 0.000 0.692 87 V HN 0.878 nan 8.190 nan 0.000 0.468 88 T N -1.347 113.137 114.554 -0.118 0.000 3.129 88 T HA 0.340 4.691 4.350 0.001 0.000 0.251 88 T C 0.860 175.583 174.700 0.038 0.000 1.117 88 T CA 0.466 62.553 62.100 -0.020 0.000 1.034 88 T CB -0.347 68.555 68.868 0.057 0.000 0.968 88 T HN 0.651 nan 8.240 nan 0.000 0.526 89 A N 2.169 124.988 122.820 -0.001 0.000 2.587 89 A HA 0.304 4.624 4.320 0.001 0.000 0.233 89 A C 1.076 178.701 177.584 0.069 0.000 1.049 89 A CA 0.290 52.374 52.037 0.079 0.000 0.754 89 A CB -0.826 18.188 19.000 0.023 0.000 0.977 89 A HN 0.614 nan 8.150 nan 0.000 0.509 90 N N 0.113 118.871 118.700 0.096 0.000 2.747 90 N HA -0.159 4.582 4.740 0.001 0.000 0.249 90 N C -0.195 175.346 175.510 0.052 0.000 1.107 90 N CA 1.118 54.208 53.050 0.066 0.000 0.707 90 N CB -1.711 36.804 38.487 0.047 0.000 1.054 90 N HN 0.683 nan 8.380 nan 0.000 0.555 91 S N 0.138 115.877 115.700 0.064 0.000 2.576 91 S HA 0.196 4.666 4.470 0.001 0.000 0.276 91 S C 1.367 175.997 174.600 0.049 0.000 1.339 91 S CA -0.462 57.770 58.200 0.053 0.000 1.039 91 S CB 1.394 64.632 63.200 0.063 0.000 0.902 91 S HN 0.167 nan 8.310 nan 0.000 0.516 92 K N 0.826 121.249 120.400 0.037 0.000 2.166 92 K HA 0.210 4.530 4.320 0.001 0.000 0.201 92 K C 0.162 176.786 176.600 0.040 0.000 1.052 92 K CA 0.660 56.966 56.287 0.032 0.000 0.969 92 K CB 0.129 32.643 32.500 0.024 0.000 0.761 92 K HN 0.408 nan 8.250 nan 0.000 0.459 93 V N 1.323 121.262 119.914 0.042 0.000 2.709 93 V HA 0.337 4.458 4.120 0.001 0.000 0.308 93 V C -0.706 175.418 176.094 0.051 0.000 1.062 93 V CA -0.967 61.360 62.300 0.046 0.000 0.901 93 V CB 2.531 34.373 31.823 0.031 0.000 1.003 93 V HN -0.268 nan 8.190 nan 0.000 0.425 94 V N 4.683 124.633 119.914 0.060 0.000 2.380 94 V HA 0.352 4.472 4.120 0.001 0.000 0.286 94 V C -0.284 175.830 176.094 0.033 0.000 1.015 94 V CA -0.556 61.775 62.300 0.051 0.000 0.834 94 V CB 1.827 33.692 31.823 0.070 0.000 1.009 94 V HN 0.620 nan 8.190 nan 0.000 0.428 95 V N 6.134 126.060 119.914 0.021 0.000 2.368 95 V HA 0.269 4.390 4.120 0.001 0.000 0.266 95 V C 0.204 176.301 176.094 0.005 0.000 1.045 95 V CA -0.369 61.941 62.300 0.016 0.000 0.899 95 V CB 1.549 33.380 31.823 0.013 0.000 1.006 95 V HN 0.597 nan 8.190 nan 0.000 0.470 96 V N 5.323 125.237 119.914 -0.001 0.000 2.385 96 V HA 0.294 4.414 4.120 0.001 0.000 0.269 96 V C 1.142 177.258 176.094 0.036 0.000 1.043 96 V CA 0.469 62.750 62.300 -0.031 0.000 0.906 96 V CB 1.154 32.892 31.823 -0.142 0.000 0.995 96 V HN 1.040 nan 8.190 nan 0.000 0.467 97 T N 1.167 115.742 114.554 0.034 0.000 3.043 97 T HA 0.374 4.725 4.350 0.001 0.000 0.272 97 T C 0.684 175.433 174.700 0.082 0.000 0.990 97 T CA 0.469 62.604 62.100 0.058 0.000 0.897 97 T CB 0.397 69.278 68.868 0.022 0.000 1.111 97 T HN 0.744 nan 8.240 nan 0.000 0.529 98 A N 0.572 123.446 122.820 0.089 0.000 2.445 98 A HA 0.720 5.041 4.320 0.001 0.000 0.242 98 A C 0.798 178.498 177.584 0.193 0.000 1.075 98 A CA 0.241 52.346 52.037 0.115 0.000 0.777 98 A CB -0.152 18.907 19.000 0.097 0.000 1.013 98 A HN 0.839 nan 8.150 nan 0.000 0.493 99 G N -0.975 107.905 108.800 0.135 0.000 2.827 99 G HA2 0.747 4.708 3.960 0.001 0.000 0.296 99 G HA3 0.747 4.708 3.960 0.001 0.000 0.296 99 G C -0.337 174.609 174.900 0.076 0.000 1.362 99 G CA -0.012 45.151 45.100 0.105 0.000 0.809 99 G HN 1.443 nan 8.290 nan 0.000 0.522 107 E N 0.641 120.842 120.200 0.002 0.000 2.470 107 E HA 0.462 4.812 4.350 0.001 0.000 0.287 107 E C -0.401 176.198 176.600 -0.003 0.000 1.126 107 E CA -0.570 55.830 56.400 -0.000 0.000 0.902 107 E CB 1.069 30.770 29.700 0.002 0.000 1.196 107 E HN 0.971 nan 8.360 nan 0.000 0.430 108 S N 2.626 118.322 115.700 -0.006 0.000 2.584 108 S HA 0.360 4.831 4.470 0.001 0.000 0.273 108 S C 1.029 175.621 174.600 -0.013 0.000 1.311 108 S CA -0.626 57.568 58.200 -0.010 0.000 1.034 108 S CB 1.654 64.848 63.200 -0.011 0.000 0.939 108 S HN 0.619 nan 8.310 nan 0.000 0.513 109 R N 0.203 120.694 120.500 -0.016 0.000 2.073 109 R HA -0.082 4.258 4.340 0.001 0.000 0.234 109 R C 2.053 178.337 176.300 -0.027 0.000 1.134 109 R CA 1.086 57.174 56.100 -0.020 0.000 0.952 109 R CB -1.075 29.212 30.300 -0.021 0.000 0.850 109 R HN 0.636 nan 8.270 nan 0.000 0.433 110 L N 2.005 123.210 121.223 -0.029 0.000 2.034 110 L HA -0.270 4.070 4.340 0.001 0.000 0.217 110 L C 1.663 178.512 176.870 -0.035 0.000 1.077 110 L CA 1.871 56.689 54.840 -0.036 0.000 0.769 110 L CB -0.765 41.274 42.059 -0.033 0.000 0.890 110 L HN 0.235 nan 8.230 nan 0.000 0.435 111 N N -1.221 117.463 118.700 -0.026 0.000 2.333 111 N HA -0.094 4.646 4.740 0.001 0.000 0.178 111 N C 1.757 177.256 175.510 -0.019 0.000 1.018 111 N CA 1.033 54.070 53.050 -0.021 0.000 0.882 111 N CB 0.085 38.563 38.487 -0.014 0.000 0.984 111 N HN 0.319 nan 8.380 nan 0.000 0.434 112 L N 1.396 122.608 121.223 -0.018 0.000 2.191 112 L HA -0.054 4.287 4.340 0.001 0.000 0.212 112 L C 1.809 178.662 176.870 -0.029 0.000 1.103 112 L CA 1.306 56.137 54.840 -0.015 0.000 0.769 112 L CB -0.499 41.553 42.059 -0.011 0.000 0.908 112 L HN -0.129 nan 8.230 nan 0.000 0.438 113 V N -0.589 119.300 119.914 -0.041 0.000 2.346 113 V HA -0.212 3.909 4.120 0.001 0.000 0.244 113 V C 2.580 178.631 176.094 -0.072 0.000 1.037 113 V CA 1.530 63.790 62.300 -0.066 0.000 1.029 113 V CB -0.713 31.069 31.823 -0.068 0.000 0.663 113 V HN 0.506 nan 8.190 nan 0.000 0.454 114 Q N 0.659 120.426 119.800 -0.055 0.000 2.096 114 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 114 Q C 2.298 178.276 176.000 -0.037 0.000 0.982 114 Q CA 1.882 57.655 55.803 -0.051 0.000 0.850 114 Q CB -0.305 28.409 28.738 -0.040 0.000 0.901 114 Q HN 0.525 nan 8.270 nan 0.000 0.422 115 R N -0.284 120.205 120.500 -0.018 0.000 2.073 115 R HA -0.071 4.269 4.340 0.001 0.000 0.234 115 R C 2.057 178.368 176.300 0.019 0.000 1.134 115 R CA 1.369 57.477 56.100 0.012 0.000 0.952 115 R CB -0.516 29.797 30.300 0.021 0.000 0.850 115 R HN 0.413 nan 8.270 nan 0.000 0.433 116 N N 0.533 119.223 118.700 -0.016 0.000 2.205 116 N HA -0.130 4.610 4.740 0.001 0.000 0.186 116 N C 1.822 177.286 175.510 -0.076 0.000 1.015 116 N CA 1.165 54.194 53.050 -0.035 0.000 0.862 116 N CB -0.045 38.372 38.487 -0.117 0.000 0.986 116 N HN 0.053 nan 8.380 nan 0.000 0.429 117 V N 1.620 121.468 119.914 -0.111 0.000 2.548 117 V HA -0.132 3.989 4.120 0.001 0.000 0.249 117 V C 1.720 177.785 176.094 -0.048 0.000 1.055 117 V CA 1.154 63.389 62.300 -0.108 0.000 1.065 117 V CB -0.570 31.184 31.823 -0.114 0.000 0.681 117 V HN 0.343 nan 8.190 nan 0.000 0.462 118 N N 0.307 118.980 118.700 -0.045 0.000 2.120 118 N HA -0.127 4.613 4.740 0.001 0.000 0.188 118 N C 1.859 177.328 175.510 -0.069 0.000 1.024 118 N CA 1.387 54.374 53.050 -0.105 0.000 0.852 118 N CB -0.182 38.307 38.487 0.005 0.000 1.003 118 N HN 0.387 nan 8.380 nan 0.000 0.424 119 I N 0.321 120.988 120.570 0.162 0.000 2.208 119 I HA -0.268 3.903 4.170 0.001 0.000 0.245 119 I C 1.573 177.866 176.117 0.293 0.000 1.097 119 I CA 1.192 62.684 61.300 0.320 0.000 1.363 119 I CB -0.231 37.954 38.000 0.307 0.000 1.051 119 I HN 0.090 nan 8.210 nan 0.000 0.413 120 F N 1.413 121.341 119.950 -0.037 0.000 2.234 120 F HA -0.141 4.387 4.527 0.001 0.000 0.299 120 F C 2.358 178.066 175.800 -0.152 0.000 1.087 120 F CA 1.219 59.177 58.000 -0.071 0.000 1.340 120 F CB -0.587 38.362 39.000 -0.083 0.000 1.031 120 F HN -0.065 nan 8.300 nan 0.000 0.500 121 K N -0.798 119.539 120.400 -0.106 0.000 2.097 121 K HA -0.174 4.146 4.320 0.001 0.000 0.206 121 K C 1.847 178.239 176.600 -0.346 0.000 1.049 121 K CA 1.591 57.697 56.287 -0.301 0.000 0.933 121 K CB -0.413 31.810 32.500 -0.461 0.000 0.717 121 K HN 0.147 nan 8.250 nan 0.000 0.442 122 F N 0.604 120.523 119.950 -0.052 0.000 2.163 122 F HA -0.029 4.498 4.527 0.001 0.000 0.297 122 F C 2.042 177.729 175.800 -0.189 0.000 1.094 122 F CA 0.735 58.680 58.000 -0.092 0.000 1.290 122 F CB -0.423 38.550 39.000 -0.044 0.000 1.017 122 F HN -0.085 nan 8.300 nan 0.000 0.483 123 I N -0.366 120.190 120.570 -0.023 0.000 2.233 123 I HA -0.233 3.938 4.170 0.001 0.000 0.243 123 I C 2.319 178.243 176.117 -0.322 0.000 1.093 123 I CA 0.723 61.904 61.300 -0.198 0.000 1.380 123 I CB -0.343 37.568 38.000 -0.149 0.000 1.067 123 I HN 0.017 nan 8.210 nan 0.000 0.413 124 I N 1.152 121.557 120.570 -0.276 0.000 2.163 124 I HA -0.169 4.002 4.170 0.001 0.000 0.243 124 I C -0.111 175.843 176.117 -0.273 0.000 1.085 124 I CA 1.998 63.127 61.300 -0.285 0.000 1.347 124 I CB -2.829 35.017 38.000 -0.258 0.000 1.044 124 I HN 0.110 nan 8.210 nan 0.000 0.408 125 P HA -0.140 nan 4.420 nan 0.000 0.216 125 P C 1.350 178.505 177.300 -0.241 0.000 1.150 125 P CA 1.652 64.620 63.100 -0.221 0.000 0.843 125 P CB -0.110 31.482 31.700 -0.179 0.000 0.787 126 N N -1.355 117.146 118.700 -0.331 0.000 2.270 126 N HA -0.022 4.718 4.740 0.001 0.000 0.181 126 N C 1.614 177.015 175.510 -0.181 0.000 1.016 126 N CA 0.598 53.436 53.050 -0.353 0.000 0.870 126 N CB -0.427 37.626 38.487 -0.724 0.000 0.979 126 N HN 0.083 nan 8.380 nan 0.000 0.431 127 I N -0.159 120.293 120.570 -0.196 0.000 2.179 127 I HA -0.223 3.948 4.170 0.001 0.000 0.242 127 I C 1.779 177.919 176.117 0.038 0.000 1.088 127 I CA 0.872 62.190 61.300 0.030 0.000 1.357 127 I CB -0.281 37.710 38.000 -0.014 0.000 1.051 127 I HN -0.004 nan 8.210 nan 0.000 0.409 128 V N 1.108 120.981 119.914 -0.068 0.000 2.490 128 V HA -0.296 3.825 4.120 0.001 0.000 0.250 128 V C 2.502 178.587 176.094 -0.014 0.000 1.061 128 V CA 1.818 64.114 62.300 -0.006 0.000 1.064 128 V CB -0.741 30.998 31.823 -0.139 0.000 0.670 128 V HN 0.429 nan 8.190 nan 0.000 0.461 129 K N -0.721 119.591 120.400 -0.148 0.000 2.057 129 K HA -0.161 4.160 4.320 0.001 0.000 0.206 129 K C 1.863 178.231 176.600 -0.386 0.000 1.050 129 K CA 1.734 57.822 56.287 -0.333 0.000 0.935 129 K CB -0.099 32.068 32.500 -0.555 0.000 0.715 129 K HN 0.522 nan 8.250 nan 0.000 0.439 130 Y N -0.275 120.057 120.300 0.053 0.000 2.449 130 Y HA 0.299 4.849 4.550 0.001 0.000 0.254 130 Y C 0.166 176.107 175.900 0.069 0.000 1.140 130 Y CA -0.345 57.793 58.100 0.063 0.000 1.272 130 Y CB 1.067 39.575 38.460 0.081 0.000 1.114 130 Y HN -0.171 nan 8.280 nan 0.000 0.525 131 S N -0.576 115.241 115.700 0.194 0.000 2.541 131 S HA 0.153 4.623 4.470 0.001 0.000 0.280 131 S C 0.190 174.891 174.600 0.169 0.000 1.112 131 S CA -1.144 57.154 58.200 0.163 0.000 0.925 131 S CB 1.146 64.448 63.200 0.169 0.000 1.067 131 S HN 0.335 nan 8.310 nan 0.000 0.479 132 N N 0.614 119.254 118.700 -0.100 0.000 1.888 132 N HA -0.239 4.502 4.740 0.001 0.000 0.235 132 N C 0.775 176.177 175.510 -0.180 0.000 1.255 132 N CA 1.020 53.940 53.050 -0.216 0.000 0.842 132 N CB -1.116 37.307 38.487 -0.106 0.000 1.288 132 N HN 0.716 nan 8.380 nan 0.000 0.653 133 C N -0.684 118.576 119.300 -0.067 0.000 2.656 133 C HA 0.465 4.925 4.460 0.001 0.000 0.391 133 C C 0.749 175.766 174.990 0.045 0.000 1.300 133 C CA -1.647 57.396 59.018 0.042 0.000 2.302 133 C CB -0.165 27.665 27.740 0.150 0.000 2.655 133 C HN 0.224 nan 8.230 nan 0.000 0.656 134 I N 2.385 122.999 120.570 0.073 0.000 2.331 134 I HA 0.336 4.506 4.170 0.001 0.000 0.292 134 I C 0.060 176.264 176.117 0.144 0.000 0.998 134 I CA -0.166 61.195 61.300 0.101 0.000 1.267 134 I CB 0.943 38.981 38.000 0.064 0.000 1.386 134 I HN 0.590 nan 8.210 nan 0.000 0.476 135 L N 6.703 128.041 121.223 0.191 0.000 2.292 135 L HA 0.409 4.749 4.340 0.001 0.000 0.284 135 L C -0.218 176.712 176.870 0.098 0.000 1.065 135 L CA -0.361 54.558 54.840 0.131 0.000 0.806 135 L CB 1.267 43.397 42.059 0.118 0.000 1.175 135 L HN 0.553 nan 8.230 nan 0.000 0.431 136 M N 5.133 124.773 119.600 0.067 0.000 2.018 136 M HA 0.371 4.852 4.480 0.001 0.000 0.311 136 M C -1.319 175.014 176.300 0.055 0.000 0.928 136 M CA -0.435 54.899 55.300 0.056 0.000 0.911 136 M CB 1.184 33.806 32.600 0.036 0.000 1.447 136 M HN 0.133 nan 8.290 nan 0.000 0.407 137 V N 5.978 125.937 119.914 0.074 0.000 2.498 137 V HA 0.335 4.456 4.120 0.001 0.000 0.279 137 V C 0.565 176.708 176.094 0.080 0.000 1.048 137 V CA -0.227 62.139 62.300 0.110 0.000 0.967 137 V CB 1.145 33.065 31.823 0.161 0.000 0.988 137 V HN 0.810 nan 8.190 nan 0.000 0.473 138 V N 2.570 122.541 119.914 0.095 0.000 3.473 138 V HA 0.057 4.177 4.120 0.001 0.000 0.253 138 V C 1.030 177.161 176.094 0.062 0.000 1.340 138 V CA 0.617 62.947 62.300 0.050 0.000 1.103 138 V CB 0.951 32.794 31.823 0.033 0.000 0.881 138 V HN 0.895 nan 8.190 nan 0.000 0.451 139 S N 1.600 117.376 115.700 0.127 0.000 2.572 139 S HA 0.246 4.717 4.470 0.001 0.000 0.279 139 S C -0.103 174.529 174.600 0.053 0.000 1.341 139 S CA -0.349 57.914 58.200 0.106 0.000 1.043 139 S CB 0.524 63.829 63.200 0.175 0.000 0.887 139 S HN 0.391 nan 8.310 nan 0.000 0.516 140 N N 2.990 121.720 118.700 0.050 0.000 2.518 140 N HA 0.415 5.156 4.740 0.001 0.000 0.283 140 N C -2.395 173.117 175.510 0.004 0.000 1.119 140 N CA -1.391 51.690 53.050 0.053 0.000 0.983 140 N CB 0.557 39.103 38.487 0.098 0.000 1.139 140 N HN 0.525 nan 8.380 nan 0.000 0.465 141 P HA 0.043 nan 4.420 nan 0.000 0.275 141 P C 0.738 178.047 177.300 0.015 0.000 1.227 141 P CA -0.263 62.858 63.100 0.036 0.000 0.781 141 P CB 1.343 33.051 31.700 0.013 0.000 0.906 142 V N 2.107 122.063 119.914 0.070 0.000 2.725 142 V HA -0.093 4.027 4.120 0.001 0.000 0.247 142 V C 1.600 177.711 176.094 0.029 0.000 1.058 142 V CA 1.565 63.881 62.300 0.027 0.000 1.080 142 V CB -0.533 31.283 31.823 -0.011 0.000 0.713 142 V HN 0.422 nan 8.190 nan 0.000 0.465 143 D N 0.263 120.707 120.400 0.074 0.000 2.084 143 D HA -0.118 4.522 4.640 0.001 0.000 0.196 143 D C 2.077 178.419 176.300 0.070 0.000 0.985 143 D CA 2.006 56.070 54.000 0.106 0.000 0.826 143 D CB -0.009 40.873 40.800 0.136 0.000 0.978 143 D HN 0.465 nan 8.370 nan 0.000 0.456 144 I N 0.730 121.321 120.570 0.034 0.000 2.226 144 I HA -0.241 3.930 4.170 0.001 0.000 0.245 144 I C 2.283 178.402 176.117 0.002 0.000 1.100 144 I CA 0.482 61.793 61.300 0.019 0.000 1.374 144 I CB -0.064 37.919 38.000 -0.028 0.000 1.057 144 I HN -0.015 nan 8.210 nan 0.000 0.413 145 L N 0.341 121.500 121.223 -0.106 0.000 2.141 145 L HA -0.158 4.182 4.340 0.001 0.000 0.209 145 L C 2.567 179.354 176.870 -0.138 0.000 1.094 145 L CA 1.927 56.612 54.840 -0.257 0.000 0.763 145 L CB -1.291 40.522 42.059 -0.411 0.000 0.908 145 L HN 0.208 nan 8.230 nan 0.000 0.437 146 T N -1.865 112.616 114.554 -0.123 0.000 2.821 146 T HA -0.248 4.103 4.350 0.001 0.000 0.267 146 T C 1.708 176.137 174.700 -0.452 0.000 1.046 146 T CA 1.495 63.467 62.100 -0.214 0.000 1.139 146 T CB -0.399 68.308 68.868 -0.268 0.000 0.871 146 T HN 0.376 nan 8.240 nan 0.000 0.454 147 Y N 2.165 122.045 120.300 -0.700 0.000 2.097 147 Y HA -0.209 4.342 4.550 0.001 0.000 0.282 147 Y C 2.246 178.135 175.900 -0.019 0.000 1.152 147 Y CA 1.018 58.842 58.100 -0.460 0.000 1.136 147 Y CB -0.831 37.589 38.460 -0.067 0.000 0.975 147 Y HN -0.036 nan 8.280 nan 0.000 0.498 148 V N 1.010 120.863 119.914 -0.101 0.000 2.252 148 V HA -0.410 3.710 4.120 0.001 0.000 0.249 148 V C 2.764 178.791 176.094 -0.112 0.000 1.056 148 V CA 2.252 64.451 62.300 -0.168 0.000 1.022 148 V CB -1.753 30.008 31.823 -0.102 0.000 0.641 148 V HN 0.637 nan 8.190 nan 0.000 0.445 149 A N -1.169 121.676 122.820 0.042 0.000 1.978 149 A HA -0.287 4.033 4.320 0.001 0.000 0.220 149 A C 1.934 179.495 177.584 -0.038 0.000 1.170 149 A CA 2.080 54.161 52.037 0.073 0.000 0.636 149 A CB -0.843 18.256 19.000 0.166 0.000 0.810 149 A HN 0.797 nan 8.150 nan 0.000 0.448 150 W N 0.668 121.830 121.300 -0.231 0.000 2.407 150 W HA -0.087 4.574 4.660 0.001 0.000 0.305 150 W C 2.094 178.515 176.519 -0.164 0.000 1.196 150 W CA 1.860 59.111 57.345 -0.156 0.000 1.311 150 W CB -0.145 29.270 29.460 -0.075 0.000 1.135 150 W HN 0.226 nan 8.180 nan 0.000 0.514 151 K N -0.113 119.937 120.400 -0.583 0.000 2.243 151 K HA -0.093 4.228 4.320 0.001 0.000 0.201 151 K C 1.763 178.088 176.600 -0.458 0.000 1.051 151 K CA 0.947 56.774 56.287 -0.767 0.000 0.970 151 K CB -0.378 31.680 32.500 -0.735 0.000 0.755 151 K HN 0.166 nan 8.250 nan 0.000 0.465 152 L N 0.984 121.999 121.223 -0.346 0.000 2.627 152 L HA 0.057 4.397 4.340 0.001 0.000 0.233 152 L C 1.240 177.946 176.870 -0.272 0.000 1.144 152 L CA 0.718 55.404 54.840 -0.257 0.000 0.892 152 L CB 0.207 42.158 42.059 -0.179 0.000 1.039 152 L HN 0.253 nan 8.230 nan 0.000 0.442 153 S N -3.464 112.034 115.700 -0.336 0.000 2.663 153 S HA 0.367 4.838 4.470 0.001 0.000 0.247 153 S C 1.503 175.864 174.600 -0.397 0.000 1.074 153 S CA 0.349 58.275 58.200 -0.457 0.000 0.955 153 S CB 0.440 63.245 63.200 -0.658 0.000 0.901 153 S HN 0.449 nan 8.310 nan 0.000 0.505 154 G N 1.060 109.689 108.800 -0.285 0.000 2.199 154 G HA2 -0.221 3.739 3.960 0.001 0.000 0.254 154 G HA3 -0.221 3.739 3.960 0.001 0.000 0.254 154 G C -0.060 174.910 174.900 0.116 0.000 0.982 154 G CA 0.184 45.210 45.100 -0.124 0.000 0.632 154 G HN 0.438 nan 8.290 nan 0.000 0.529 155 F N 2.746 122.668 119.950 -0.047 0.000 2.496 155 F HA 0.386 4.914 4.527 0.001 0.000 0.344 155 F C -0.918 174.960 175.800 0.131 0.000 1.155 155 F CA -2.356 55.662 58.000 0.029 0.000 1.302 155 F CB -0.131 38.898 39.000 0.047 0.000 1.159 155 F HN -0.036 nan 8.300 nan 0.000 0.595 156 P HA 0.040 nan 4.420 nan 0.000 0.271 156 P C 0.871 178.348 177.300 0.295 0.000 1.216 156 P CA -0.282 62.965 63.100 0.244 0.000 0.776 156 P CB 0.549 32.301 31.700 0.086 0.000 0.881 157 R N 2.972 123.724 120.500 0.419 0.000 2.198 157 R HA -0.265 4.076 4.340 0.001 0.000 0.258 157 R C 1.821 178.219 176.300 0.162 0.000 1.173 157 R CA 2.662 58.894 56.100 0.219 0.000 0.991 157 R CB -0.779 29.574 30.300 0.088 0.000 0.879 157 R HN 0.733 nan 8.270 nan 0.000 0.460 158 H N -1.931 117.221 119.070 0.136 0.000 2.535 158 H HA 0.133 4.690 4.556 0.001 0.000 0.273 158 H C 1.200 176.599 175.328 0.119 0.000 0.983 158 H CA 0.580 56.688 56.048 0.099 0.000 1.238 158 H CB -0.043 29.760 29.762 0.069 0.000 1.412 158 H HN 0.149 nan 8.280 nan 0.000 0.562 159 R N 0.837 121.214 120.500 -0.205 0.000 2.356 159 R HA 0.265 4.606 4.340 0.001 0.000 0.234 159 R C -0.771 175.642 176.300 0.187 0.000 0.929 159 R CA -0.033 56.040 56.100 -0.045 0.000 1.084 159 R CB 0.942 31.108 30.300 -0.224 0.000 1.105 159 R HN 0.140 nan 8.270 nan 0.000 0.515 160 V N 2.097 122.137 119.914 0.209 0.000 2.447 160 V HA 0.404 4.525 4.120 0.001 0.000 0.292 160 V C -0.467 175.743 176.094 0.193 0.000 1.021 160 V CA -0.630 61.808 62.300 0.231 0.000 0.850 160 V CB 1.799 33.815 31.823 0.321 0.000 1.005 160 V HN 0.121 nan 8.190 nan 0.000 0.426 161 I N 3.325 123.983 120.570 0.148 0.000 2.608 161 I HA 0.751 4.921 4.170 0.001 0.000 0.295 161 I C 0.613 176.793 176.117 0.104 0.000 1.049 161 I CA -0.583 60.800 61.300 0.139 0.000 1.063 161 I CB 2.366 40.430 38.000 0.107 0.000 1.248 161 I HN 0.662 nan 8.210 nan 0.000 0.424 162 G N 1.571 110.442 108.800 0.117 0.000 2.388 162 G HA2 0.379 4.339 3.960 0.001 0.000 0.330 162 G HA3 0.379 4.339 3.960 0.001 0.000 0.330 162 G C 0.655 175.589 174.900 0.057 0.000 1.142 162 G CA -0.375 44.771 45.100 0.077 0.000 0.908 162 G HN 0.718 nan 8.290 nan 0.000 0.473 163 S N 1.161 116.870 115.700 0.015 0.000 2.515 163 S HA 0.181 4.651 4.470 0.001 0.000 0.231 163 S C 2.053 176.631 174.600 -0.037 0.000 0.987 163 S CA 0.875 59.068 58.200 -0.013 0.000 0.936 163 S CB -0.561 62.617 63.200 -0.037 0.000 0.766 163 S HN 2.092 nan 8.310 nan 0.000 0.528 164 G N 2.140 110.907 108.800 -0.054 0.000 2.690 164 G HA2 -0.436 3.524 3.960 0.001 0.000 0.334 164 G HA3 -0.436 3.524 3.960 0.001 0.000 0.334 164 G C 0.781 175.624 174.900 -0.095 0.000 1.250 164 G CA 1.828 46.908 45.100 -0.032 0.000 0.994 164 G HN 1.384 nan 8.290 nan 0.000 0.549 165 T N -1.603 112.973 114.554 0.037 0.000 3.215 165 T HA 0.400 4.751 4.350 0.001 0.000 0.271 165 T C 1.282 176.022 174.700 0.066 0.000 1.012 165 T CA 0.915 63.063 62.100 0.079 0.000 0.899 165 T CB 0.475 69.424 68.868 0.135 0.000 1.089 165 T HN 0.535 nan 8.240 nan 0.000 0.552 166 N N 1.597 120.321 118.700 0.041 0.000 2.028 166 N HA -0.055 4.686 4.740 0.001 0.000 0.194 166 N C 1.668 177.196 175.510 0.031 0.000 1.050 166 N CA 1.303 54.383 53.050 0.052 0.000 0.848 166 N CB -0.492 38.027 38.487 0.054 0.000 1.038 166 N HN 0.315 nan 8.380 nan 0.000 0.423 167 L N 0.981 122.215 121.223 0.019 0.000 2.079 167 L HA -0.131 4.210 4.340 0.001 0.000 0.210 167 L C 1.192 178.094 176.870 0.053 0.000 1.081 167 L CA 1.911 56.769 54.840 0.029 0.000 0.752 167 L CB -1.008 41.063 42.059 0.020 0.000 0.896 167 L HN 0.191 nan 8.230 nan 0.000 0.433 168 D N -0.981 119.461 120.400 0.070 0.000 2.144 168 D HA -0.118 4.522 4.640 0.001 0.000 0.200 168 D C 2.280 178.646 176.300 0.110 0.000 0.978 168 D CA 1.412 55.465 54.000 0.088 0.000 0.833 168 D CB -0.047 40.814 40.800 0.101 0.000 0.961 168 D HN 0.345 nan 8.370 nan 0.000 0.470 169 S N 0.350 116.101 115.700 0.087 0.000 2.382 169 S HA -0.106 4.365 4.470 0.001 0.000 0.228 169 S C 2.047 176.675 174.600 0.046 0.000 1.027 169 S CA 0.993 59.241 58.200 0.080 0.000 0.991 169 S CB -0.090 63.057 63.200 -0.088 0.000 0.823 169 S HN 0.359 nan 8.310 nan 0.000 0.469 170 A N 1.763 124.595 122.820 0.021 0.000 1.873 170 A HA -0.050 4.271 4.320 0.001 0.000 0.215 170 A C 2.108 179.738 177.584 0.076 0.000 1.186 170 A CA 1.177 53.220 52.037 0.011 0.000 0.616 170 A CB -0.512 18.494 19.000 0.010 0.000 0.823 170 A HN 0.357 nan 8.150 nan 0.000 0.442 171 R N -1.932 118.637 120.500 0.115 0.000 2.105 171 R HA -0.149 4.192 4.340 0.001 0.000 0.239 171 R C 1.944 178.394 176.300 0.251 0.000 1.135 171 R CA 1.642 57.847 56.100 0.176 0.000 0.967 171 R CB -0.409 29.972 30.300 0.136 0.000 0.861 171 R HN 0.532 nan 8.270 nan 0.000 0.442 172 F N 1.469 121.444 119.950 0.042 0.000 2.171 172 F HA -0.130 4.398 4.527 0.001 0.000 0.300 172 F C 1.967 177.788 175.800 0.035 0.000 1.090 172 F CA 1.478 59.507 58.000 0.048 0.000 1.293 172 F CB -0.150 38.875 39.000 0.042 0.000 1.013 172 F HN -0.096 nan 8.300 nan 0.000 0.486 173 R N -1.493 119.011 120.500 0.007 0.000 2.115 173 R HA -0.145 4.195 4.340 0.001 0.000 0.226 173 R C 2.171 178.430 176.300 -0.068 0.000 1.100 173 R CA 1.238 57.261 56.100 -0.127 0.000 0.980 173 R CB -0.742 29.471 30.300 -0.145 0.000 0.875 173 R HN 0.405 nan 8.270 nan 0.000 0.445 174 H N 1.099 120.120 119.070 -0.083 0.000 2.326 174 H HA -0.025 4.531 4.556 0.001 0.000 0.301 174 H C 1.789 177.071 175.328 -0.076 0.000 1.081 174 H CA 1.550 57.540 56.048 -0.097 0.000 1.334 174 H CB -0.197 29.524 29.762 -0.069 0.000 1.385 174 H HN 0.048 nan 8.280 nan 0.000 0.504 175 L N -0.212 120.817 121.223 -0.323 0.000 2.056 175 L HA -0.113 4.227 4.340 0.001 0.000 0.207 175 L C 2.561 179.286 176.870 -0.242 0.000 1.078 175 L CA 1.294 55.928 54.840 -0.342 0.000 0.749 175 L CB -0.353 41.664 42.059 -0.071 0.000 0.901 175 L HN 0.337 nan 8.230 nan 0.000 0.433 176 I N -0.161 120.314 120.570 -0.158 0.000 2.361 176 I HA -0.202 3.969 4.170 0.001 0.000 0.251 176 I C 2.553 178.602 176.117 -0.113 0.000 1.133 176 I CA 1.328 62.557 61.300 -0.119 0.000 1.413 176 I CB -0.751 37.207 38.000 -0.070 0.000 1.073 176 I HN 0.276 nan 8.210 nan 0.000 0.424 177 G N 0.189 108.901 108.800 -0.148 0.000 2.422 177 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 177 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 177 G C 1.571 176.372 174.900 -0.164 0.000 1.140 177 G CA 0.328 45.353 45.100 -0.124 0.000 0.775 177 G HN 0.279 nan 8.290 nan 0.000 0.545 178 E N 0.456 120.498 120.200 -0.263 0.000 2.107 178 E HA -0.082 4.269 4.350 0.001 0.000 0.191 178 E C 2.297 178.733 176.600 -0.274 0.000 0.982 178 E CA 0.776 56.993 56.400 -0.305 0.000 0.809 178 E CB -0.191 29.301 29.700 -0.346 0.000 0.756 178 E HN 0.542 nan 8.360 nan 0.000 0.459 179 K N 0.934 121.217 120.400 -0.196 0.000 2.097 179 K HA -0.093 4.227 4.320 0.001 0.000 0.206 179 K C 1.956 178.575 176.600 0.033 0.000 1.049 179 K CA 0.908 57.121 56.287 -0.123 0.000 0.933 179 K CB 0.042 32.411 32.500 -0.219 0.000 0.717 179 K HN 0.083 nan 8.250 nan 0.000 0.442 180 L N -0.671 120.580 121.223 0.047 0.000 2.554 180 L HA 0.099 4.440 4.340 0.001 0.000 0.225 180 L C -0.260 176.768 176.870 0.263 0.000 1.104 180 L CA -0.011 54.919 54.840 0.150 0.000 0.866 180 L CB -0.171 41.952 42.059 0.107 0.000 1.047 180 L HN 0.323 nan 8.230 nan 0.000 0.468 181 H N -0.541 118.517 119.070 -0.019 0.000 2.880 181 H HA -0.090 4.466 4.556 0.001 0.000 0.304 181 H C -0.693 174.642 175.328 0.012 0.000 1.259 181 H CA 0.318 56.362 56.048 -0.006 0.000 1.153 181 H CB -1.943 27.819 29.762 0.000 0.000 1.395 181 H HN 0.163 nan 8.280 nan 0.000 0.420 182 L N -0.269 120.995 121.223 0.070 0.000 2.370 182 L HA 0.445 4.786 4.340 0.001 0.000 0.266 182 L C 0.898 177.798 176.870 0.050 0.000 1.002 182 L CA -1.284 53.599 54.840 0.072 0.000 0.818 182 L CB 1.702 43.797 42.059 0.060 0.000 1.325 182 L HN 0.262 nan 8.230 nan 0.000 0.418 183 H N 2.829 121.901 119.070 0.003 0.000 2.871 183 H HA 0.038 4.595 4.556 0.001 0.000 0.355 183 H C -1.837 173.476 175.328 -0.026 0.000 1.092 183 H CA -0.364 55.681 56.048 -0.004 0.000 1.420 183 H CB 1.129 30.890 29.762 -0.001 0.000 1.400 183 H HN 0.261 nan 8.280 nan 0.000 0.604 184 P HA -0.208 nan 4.420 nan 0.000 0.216 184 P C 1.173 178.403 177.300 -0.117 0.000 1.150 184 P CA 2.214 65.178 63.100 -0.227 0.000 0.843 184 P CB 0.082 31.624 31.700 -0.263 0.000 0.787 185 S N -2.419 113.329 115.700 0.080 0.000 2.515 185 S HA 0.007 4.478 4.470 0.001 0.000 0.231 185 S C 1.744 176.263 174.600 -0.135 0.000 0.987 185 S CA 0.906 59.121 58.200 0.025 0.000 0.936 185 S CB -0.922 62.376 63.200 0.163 0.000 0.766 185 S HN 0.007 nan 8.310 nan 0.000 0.528 186 S N 0.249 115.896 115.700 -0.088 0.000 2.535 186 S HA 0.253 4.723 4.470 0.001 0.000 0.214 186 S C 0.362 174.818 174.600 -0.241 0.000 0.980 186 S CA -0.300 57.836 58.200 -0.108 0.000 0.907 186 S CB -0.183 63.039 63.200 0.036 0.000 0.790 186 S HN 0.608 nan 8.310 nan 0.000 0.510 187 C N 3.561 122.680 119.300 -0.302 0.000 2.255 187 C HA 0.484 4.945 4.460 0.001 0.000 0.326 187 C C 0.039 174.799 174.990 -0.384 0.000 1.258 187 C CA -1.144 57.733 59.018 -0.235 0.000 1.676 187 C CB -0.646 27.019 27.740 -0.126 0.000 2.314 187 C HN 0.465 nan 8.230 nan 0.000 0.509 188 H N 1.868 120.935 119.070 -0.005 0.000 2.476 188 H HA 0.719 5.276 4.556 0.001 0.000 0.328 188 H C -0.149 175.173 175.328 -0.011 0.000 1.073 188 H CA 0.014 56.061 56.048 -0.002 0.000 1.229 188 H CB 1.811 31.639 29.762 0.110 0.000 1.432 188 H HN 0.855 nan 8.280 nan 0.000 0.477 189 A N 3.097 125.893 122.820 -0.039 0.000 2.577 189 A HA 0.449 4.769 4.320 0.001 0.000 0.297 189 A C -2.160 175.381 177.584 -0.072 0.000 1.060 189 A CA -0.830 51.203 52.037 -0.005 0.000 0.697 189 A CB 1.158 19.946 19.000 -0.354 0.000 1.281 189 A HN 0.576 nan 8.150 nan 0.000 0.402 190 W N 1.228 122.629 121.300 0.168 0.000 2.656 190 W HA 0.724 5.385 4.660 0.001 0.000 0.327 190 W C -0.433 176.153 176.519 0.112 0.000 1.041 190 W CA -0.392 57.042 57.345 0.148 0.000 1.229 190 W CB 1.712 31.210 29.460 0.064 0.000 1.397 190 W HN 0.508 nan 8.180 nan 0.000 0.479 191 I N 4.655 125.381 120.570 0.259 0.000 2.406 191 I HA 0.521 4.692 4.170 0.001 0.000 0.290 191 I C 0.124 176.320 176.117 0.131 0.000 0.999 191 I CA -1.110 60.239 61.300 0.081 0.000 1.124 191 I CB 0.887 38.881 38.000 -0.010 0.000 1.289 191 I HN 0.253 nan 8.210 nan 0.000 0.441 192 V N 2.637 122.592 119.914 0.068 0.000 3.145 192 V HA 1.071 5.191 4.120 0.001 0.000 0.311 192 V C 0.364 176.483 176.094 0.042 0.000 1.238 192 V CA 0.117 62.462 62.300 0.075 0.000 1.066 192 V CB 0.958 32.807 31.823 0.044 0.000 1.144 192 V HN 1.015 nan 8.190 nan 0.000 0.465 193 G N 0.208 109.036 108.800 0.045 0.000 2.488 193 G HA2 -0.185 3.775 3.960 0.001 0.000 0.237 193 G HA3 -0.185 3.775 3.960 0.001 0.000 0.237 193 G C -0.223 174.725 174.900 0.079 0.000 1.209 193 G CA 0.396 45.521 45.100 0.041 0.000 0.929 193 G HN 1.356 nan 8.290 nan 0.000 0.578 194 E N 0.955 121.197 120.200 0.070 0.000 2.223 194 E HA 0.252 4.603 4.350 0.001 0.000 0.282 194 E C 0.515 177.178 176.600 0.105 0.000 1.046 194 E CA -0.461 55.993 56.400 0.089 0.000 0.857 194 E CB 0.123 29.857 29.700 0.057 0.000 1.055 194 E HN 0.603 nan 8.360 nan 0.000 0.409 195 H N 4.207 123.300 119.070 0.039 0.000 2.929 195 H HA 0.242 4.799 4.556 0.001 0.000 0.317 195 H C 0.278 175.613 175.328 0.013 0.000 1.031 195 H CA 1.315 57.380 56.048 0.029 0.000 1.466 195 H CB 0.363 30.146 29.762 0.034 0.000 1.482 195 H HN 0.830 nan 8.280 nan 0.000 0.561 196 G N 4.808 113.322 108.800 -0.478 0.000 2.384 196 G HA2 -0.254 3.707 3.960 0.001 0.000 0.204 196 G HA3 -0.254 3.707 3.960 0.001 0.000 0.204 196 G C 0.467 175.257 174.900 -0.184 0.000 1.237 196 G CA 0.034 44.884 45.100 -0.417 0.000 1.060 196 G HN 0.550 nan 8.290 nan 0.000 0.514 197 D N 0.145 120.460 120.400 -0.141 0.000 2.191 197 D HA -0.089 4.551 4.640 0.001 0.000 0.195 197 D C 2.350 178.647 176.300 -0.006 0.000 1.003 197 D CA 1.998 55.952 54.000 -0.077 0.000 0.867 197 D CB -0.165 40.596 40.800 -0.066 0.000 0.926 197 D HN 0.314 nan 8.370 nan 0.000 0.450 198 S N -0.263 115.434 115.700 -0.005 0.000 2.614 198 S HA 0.073 4.543 4.470 0.001 0.000 0.230 198 S C 0.577 175.199 174.600 0.037 0.000 0.952 198 S CA -0.356 57.858 58.200 0.023 0.000 0.949 198 S CB 0.275 63.481 63.200 0.010 0.000 0.786 198 S HN 0.275 nan 8.310 nan 0.000 0.478 199 S N 1.014 116.756 115.700 0.070 0.000 2.593 199 S HA 0.442 4.913 4.470 0.001 0.000 0.269 199 S C -0.041 174.556 174.600 -0.005 0.000 1.334 199 S CA -0.598 57.646 58.200 0.074 0.000 1.015 199 S CB 0.768 64.041 63.200 0.122 0.000 0.912 199 S HN 0.043 nan 8.310 nan 0.000 0.541 200 V N 3.301 123.162 119.914 -0.089 0.000 2.334 200 V HA 0.431 4.551 4.120 0.001 0.000 0.281 200 V C -2.281 173.608 176.094 -0.343 0.000 1.016 200 V CA -1.863 60.302 62.300 -0.224 0.000 0.832 200 V CB 1.014 32.748 31.823 -0.148 0.000 0.999 200 V HN 0.820 nan 8.190 nan 0.000 0.439 201 P HA 0.222 nan 4.420 nan 0.000 0.286 201 P C -0.412 176.375 177.300 -0.856 0.000 1.321 201 P CA -0.193 62.410 63.100 -0.829 0.000 0.790 201 P CB 1.405 32.301 31.700 -1.340 0.000 0.897 202 V N 5.418 125.093 119.914 -0.398 0.000 2.313 202 V HA 0.057 4.177 4.120 0.001 0.000 0.252 202 V C 1.155 177.156 176.094 -0.154 0.000 1.112 202 V CA -0.074 62.085 62.300 -0.235 0.000 0.984 202 V CB -0.648 31.145 31.823 -0.051 0.000 1.157 202 V HN 0.604 nan 8.190 nan 0.000 0.493 203 W N 2.149 123.490 121.300 0.069 0.000 2.392 203 W HA -0.176 4.484 4.660 0.001 0.000 0.279 203 W C 2.575 179.087 176.519 -0.013 0.000 1.225 203 W CA 0.942 58.303 57.345 0.027 0.000 1.233 203 W CB -0.203 29.244 29.460 -0.022 0.000 1.122 203 W HN 0.702 nan 8.180 nan 0.000 0.561 204 S N -0.509 115.306 115.700 0.191 0.000 2.474 204 S HA -0.010 4.460 4.470 0.001 0.000 0.235 204 S C 1.806 176.455 174.600 0.081 0.000 0.997 204 S CA 1.095 59.357 58.200 0.104 0.000 0.949 204 S CB -0.680 62.558 63.200 0.064 0.000 0.766 204 S HN 0.228 nan 8.310 nan 0.000 0.517 205 G N 0.552 109.412 108.800 0.101 0.000 3.088 205 G HA2 0.335 4.296 3.960 0.001 0.000 0.217 205 G HA3 0.335 4.296 3.960 0.001 0.000 0.217 205 G C 0.110 175.113 174.900 0.171 0.000 1.159 205 G CA -0.221 44.949 45.100 0.117 0.000 0.760 205 G HN 0.406 nan 8.290 nan 0.000 0.550 206 V N 2.367 122.371 119.914 0.150 0.000 2.415 206 V HA 0.284 4.405 4.120 0.001 0.000 0.267 206 V C -0.092 176.046 176.094 0.074 0.000 1.042 206 V CA -0.293 62.077 62.300 0.117 0.000 1.000 206 V CB -0.276 31.613 31.823 0.110 0.000 1.015 206 V HN 0.666 nan 8.190 nan 0.000 0.478 207 N N 3.320 122.091 118.700 0.118 0.000 2.396 207 N HA 0.526 5.267 4.740 0.001 0.000 0.275 207 N C -0.580 175.030 175.510 0.167 0.000 1.218 207 N CA -0.918 52.198 53.050 0.111 0.000 0.812 207 N CB 2.256 40.804 38.487 0.100 0.000 1.592 207 N HN -0.012 nan 8.380 nan 0.000 0.480 208 V N -0.543 119.452 119.914 0.134 0.000 3.645 208 V HA 0.240 4.361 4.120 0.001 0.000 0.275 208 V C 0.995 177.173 176.094 0.141 0.000 1.356 208 V CA 0.273 62.668 62.300 0.158 0.000 1.051 208 V CB 0.227 32.114 31.823 0.107 0.000 0.828 208 V HN 0.810 nan 8.190 nan 0.000 0.441 209 S N -0.455 115.253 115.700 0.013 0.000 2.641 209 S HA 0.131 4.602 4.470 0.001 0.000 0.261 209 S C 1.311 175.894 174.600 -0.028 0.000 1.257 209 S CA 0.670 58.870 58.200 0.001 0.000 0.983 209 S CB 0.940 64.138 63.200 -0.003 0.000 0.990 209 S HN 0.507 nan 8.310 nan 0.000 0.572 210 Q N -0.453 119.229 119.800 -0.196 0.000 1.785 210 Q HA -0.328 4.012 4.340 0.001 0.000 0.159 210 Q C 1.442 177.378 176.000 -0.107 0.000 1.336 210 Q CA 2.353 58.052 55.803 -0.174 0.000 1.515 210 Q CB -1.649 27.046 28.738 -0.071 0.000 1.714 210 Q HN 0.967 nan 8.270 nan 0.000 0.685 211 G N 0.026 108.785 108.800 -0.069 0.000 2.442 211 G HA2 -0.167 3.793 3.960 0.001 0.000 0.219 211 G HA3 -0.167 3.793 3.960 0.001 0.000 0.219 211 G C 1.231 176.103 174.900 -0.047 0.000 1.141 211 G CA 1.091 46.165 45.100 -0.044 0.000 0.763 211 G HN 0.394 nan 8.290 nan 0.000 0.554 212 L N -0.491 120.696 121.223 -0.059 0.000 2.375 212 L HA 0.209 4.549 4.340 0.001 0.000 0.215 212 L C 0.803 177.643 176.870 -0.051 0.000 1.108 212 L CA 0.242 55.058 54.840 -0.040 0.000 0.830 212 L CB 0.066 42.112 42.059 -0.022 0.000 0.959 212 L HN 0.146 nan 8.230 nan 0.000 0.457 213 N N -0.083 118.557 118.700 -0.101 0.000 2.716 213 N HA 0.215 4.956 4.740 0.001 0.000 0.253 213 N C -2.196 173.226 175.510 -0.146 0.000 1.170 213 N CA -1.967 51.016 53.050 -0.113 0.000 0.807 213 N CB 1.315 39.716 38.487 -0.144 0.000 1.183 213 N HN -0.251 nan 8.380 nan 0.000 0.524 214 P HA -0.091 nan 4.420 nan 0.000 0.221 214 P C 0.410 177.647 177.300 -0.104 0.000 1.145 214 P CA 1.229 64.278 63.100 -0.085 0.000 0.795 214 P CB 0.397 32.067 31.700 -0.051 0.000 0.775 215 Q N -1.861 117.872 119.800 -0.112 0.000 2.403 215 Q HA 0.138 4.478 4.340 0.001 0.000 0.203 215 Q C 0.816 176.691 176.000 -0.208 0.000 0.932 215 Q CA -0.145 55.589 55.803 -0.116 0.000 0.945 215 Q CB -0.575 28.122 28.738 -0.069 0.000 1.045 215 Q HN 0.289 nan 8.270 nan 0.000 0.511 216 M N 0.310 119.714 119.600 -0.327 0.000 2.409 216 M HA -0.016 4.465 4.480 0.001 0.000 0.376 216 M C 0.579 176.357 176.300 -0.871 0.000 1.631 216 M CA 1.622 56.550 55.300 -0.619 0.000 0.987 216 M CB -0.137 31.968 32.600 -0.826 0.000 2.090 216 M HN 0.530 nan 8.290 nan 0.000 0.474 217 G N 2.335 110.662 108.800 -0.787 0.000 2.213 217 G HA2 -0.251 3.710 3.960 0.001 0.000 0.236 217 G HA3 -0.251 3.710 3.960 0.001 0.000 0.236 217 G C 0.115 174.912 174.900 -0.173 0.000 0.991 217 G CA 0.361 45.039 45.100 -0.704 0.000 0.629 217 G HN 1.000 nan 8.290 nan 0.000 0.517 218 T N -2.178 112.284 114.554 -0.152 0.000 2.923 218 T HA 0.661 5.012 4.350 0.001 0.000 0.281 218 T C 1.024 175.710 174.700 -0.023 0.000 0.995 218 T CA 0.455 62.526 62.100 -0.048 0.000 0.985 218 T CB 1.873 70.716 68.868 -0.042 0.000 1.114 218 T HN 0.113 nan 8.240 nan 0.000 0.548 219 E N 0.265 120.464 120.200 -0.002 0.000 2.338 219 E HA 0.014 4.365 4.350 0.001 0.000 0.197 219 E C 1.937 178.535 176.600 -0.003 0.000 1.007 219 E CA 0.712 57.114 56.400 0.004 0.000 0.849 219 E CB -0.422 29.284 29.700 0.009 0.000 0.774 219 E HN 0.882 nan 8.360 nan 0.000 0.506 220 G N 0.922 109.715 108.800 -0.012 0.000 3.026 220 G HA2 -0.120 3.841 3.960 0.001 0.000 0.208 220 G HA3 -0.120 3.841 3.960 0.001 0.000 0.208 220 G C 0.139 175.030 174.900 -0.014 0.000 1.169 220 G CA -0.272 44.821 45.100 -0.013 0.000 0.788 220 G HN 0.043 nan 8.290 nan 0.000 0.533 221 D N 0.289 120.680 120.400 -0.016 0.000 2.312 221 D HA 0.328 4.969 4.640 0.001 0.000 0.252 221 D C 1.489 177.801 176.300 0.021 0.000 1.150 221 D CA -0.219 53.779 54.000 -0.004 0.000 0.870 221 D CB 1.360 42.154 40.800 -0.010 0.000 1.153 221 D HN -0.043 nan 8.370 nan 0.000 0.457 222 G N 2.890 111.709 108.800 0.031 0.000 3.026 222 G HA2 -0.048 3.913 3.960 0.001 0.000 0.208 222 G HA3 -0.048 3.913 3.960 0.001 0.000 0.208 222 G C 0.647 175.571 174.900 0.040 0.000 1.169 222 G CA -0.020 45.098 45.100 0.030 0.000 0.788 222 G HN 0.619 nan 8.290 nan 0.000 0.533 223 E N -0.416 119.828 120.200 0.073 0.000 2.676 223 E HA 0.064 4.414 4.350 0.001 0.000 0.222 223 E C 0.302 176.884 176.600 -0.030 0.000 0.968 223 E CA -0.564 55.857 56.400 0.036 0.000 1.090 223 E CB 0.394 30.152 29.700 0.097 0.000 1.066 223 E HN 0.125 nan 8.360 nan 0.000 0.496 224 N N 0.392 119.110 118.700 0.029 0.000 2.696 224 N HA -0.196 4.545 4.740 0.001 0.000 0.256 224 N C -0.503 175.009 175.510 0.004 0.000 1.031 224 N CA 0.336 53.395 53.050 0.015 0.000 0.730 224 N CB -1.310 37.171 38.487 -0.011 0.000 0.894 224 N HN 0.388 nan 8.380 nan 0.000 0.544 225 W N 0.464 121.699 121.300 -0.108 0.000 2.425 225 W HA 0.020 4.681 4.660 0.001 0.000 0.277 225 W C 2.229 178.796 176.519 0.081 0.000 1.231 225 W CA 1.170 58.457 57.345 -0.097 0.000 1.248 225 W CB -0.071 29.123 29.460 -0.442 0.000 1.117 225 W HN 0.375 nan 8.180 nan 0.000 0.568 226 K N 0.612 121.148 120.400 0.226 0.000 2.103 226 K HA -0.192 4.129 4.320 0.001 0.000 0.207 226 K C 2.104 178.897 176.600 0.322 0.000 1.048 226 K CA 1.632 58.132 56.287 0.354 0.000 0.930 226 K CB -0.312 32.316 32.500 0.214 0.000 0.716 226 K HN 0.067 nan 8.250 nan 0.000 0.444 227 A N 1.152 124.084 122.820 0.187 0.000 2.019 227 A HA -0.095 4.225 4.320 0.001 0.000 0.219 227 A C 1.980 179.645 177.584 0.135 0.000 1.164 227 A CA 1.171 53.281 52.037 0.122 0.000 0.644 227 A CB -0.473 18.557 19.000 0.050 0.000 0.805 227 A HN 0.349 nan 8.150 nan 0.000 0.449 228 I N -1.265 119.426 120.570 0.202 0.000 2.179 228 I HA -0.290 3.880 4.170 0.001 0.000 0.242 228 I C 2.600 178.885 176.117 0.279 0.000 1.088 228 I CA 1.720 63.165 61.300 0.241 0.000 1.357 228 I CB -0.626 37.587 38.000 0.356 0.000 1.051 228 I HN 0.568 nan 8.210 nan 0.000 0.409 229 H N 1.860 121.079 119.070 0.249 0.000 2.319 229 H HA -0.256 4.300 4.556 0.001 0.000 0.299 229 H C 2.217 177.526 175.328 -0.033 0.000 1.092 229 H CA 2.249 58.267 56.048 -0.050 0.000 1.302 229 H CB 0.118 29.854 29.762 -0.044 0.000 1.373 229 H HN 0.070 nan 8.280 nan 0.000 0.497 230 K N 1.253 121.624 120.400 -0.049 0.000 2.103 230 K HA -0.185 4.136 4.320 0.001 0.000 0.207 230 K C 2.266 178.797 176.600 -0.116 0.000 1.048 230 K CA 1.963 58.175 56.287 -0.124 0.000 0.930 230 K CB -0.395 32.109 32.500 0.008 0.000 0.716 230 K HN 0.505 nan 8.250 nan 0.000 0.444 231 E N -0.428 119.749 120.200 -0.037 0.000 2.085 231 E HA -0.157 4.193 4.350 0.001 0.000 0.194 231 E C 1.763 178.346 176.600 -0.028 0.000 0.994 231 E CA 1.488 57.881 56.400 -0.011 0.000 0.801 231 E CB -0.049 29.666 29.700 0.026 0.000 0.743 231 E HN 0.121 nan 8.360 nan 0.000 0.453 232 V N 0.918 120.797 119.914 -0.059 0.000 2.332 232 V HA -0.268 3.853 4.120 0.001 0.000 0.248 232 V C 2.519 178.548 176.094 -0.110 0.000 1.055 232 V CA 1.829 64.092 62.300 -0.062 0.000 1.038 232 V CB -0.267 31.489 31.823 -0.111 0.000 0.651 232 V HN 0.524 nan 8.190 nan 0.000 0.450 233 V N -2.551 117.227 119.914 -0.226 0.000 2.788 233 V HA -0.014 4.107 4.120 0.001 0.000 0.251 233 V C 1.687 177.716 176.094 -0.109 0.000 1.068 233 V CA 1.671 63.850 62.300 -0.202 0.000 1.090 233 V CB -0.637 31.001 31.823 -0.310 0.000 0.710 233 V HN 0.432 nan 8.190 nan 0.000 0.467 234 D N 1.528 121.884 120.400 -0.075 0.000 2.349 234 D HA 0.133 4.774 4.640 0.001 0.000 0.224 234 D C 2.065 178.414 176.300 0.083 0.000 1.029 234 D CA 1.040 55.043 54.000 0.006 0.000 0.879 234 D CB 0.263 41.065 40.800 0.003 0.000 0.906 234 D HN 0.557 nan 8.370 nan 0.000 0.528 235 G N 1.330 110.152 108.800 0.036 0.000 2.511 235 G HA2 -0.280 3.681 3.960 0.001 0.000 0.216 235 G HA3 -0.280 3.681 3.960 0.001 0.000 0.216 235 G C 1.709 176.636 174.900 0.046 0.000 1.218 235 G CA 1.211 46.337 45.100 0.044 0.000 0.788 235 G HN 0.360 nan 8.290 nan 0.000 0.560 236 A N -0.174 122.675 122.820 0.048 0.000 1.940 236 A HA -0.083 4.238 4.320 0.001 0.000 0.219 236 A C 2.240 179.845 177.584 0.034 0.000 1.176 236 A CA 1.923 53.979 52.037 0.032 0.000 0.631 236 A CB -0.726 18.304 19.000 0.049 0.000 0.814 236 A HN 0.607 nan 8.150 nan 0.000 0.446 237 Y N 0.631 120.913 120.300 -0.030 0.000 2.145 237 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 237 Y C 2.259 178.144 175.900 -0.025 0.000 1.145 237 Y CA 2.117 60.200 58.100 -0.027 0.000 1.148 237 Y CB -0.064 38.377 38.460 -0.030 0.000 0.981 237 Y HN 0.307 nan 8.280 nan 0.000 0.507 238 E N -0.254 119.920 120.200 -0.043 0.000 2.150 238 E HA -0.139 4.212 4.350 0.001 0.000 0.193 238 E C 2.398 178.895 176.600 -0.172 0.000 0.985 238 E CA 1.255 57.578 56.400 -0.129 0.000 0.814 238 E CB -0.385 29.342 29.700 0.045 0.000 0.752 238 E HN 0.449 nan 8.360 nan 0.000 0.466 239 V N 1.113 120.949 119.914 -0.130 0.000 2.488 239 V HA -0.133 3.987 4.120 0.001 0.000 0.246 239 V C 2.214 178.199 176.094 -0.181 0.000 1.046 239 V CA 0.991 63.209 62.300 -0.136 0.000 1.053 239 V CB -0.201 31.549 31.823 -0.122 0.000 0.679 239 V HN 0.184 nan 8.190 nan 0.000 0.458 240 I N -0.326 120.127 120.570 -0.195 0.000 2.876 240 I HA -0.077 4.094 4.170 0.001 0.000 0.264 240 I C 2.071 178.072 176.117 -0.192 0.000 1.204 240 I CA 0.883 62.084 61.300 -0.166 0.000 1.485 240 I CB -0.106 37.821 38.000 -0.120 0.000 1.103 240 I HN 0.161 nan 8.210 nan 0.000 0.446 241 K N 1.080 121.291 120.400 -0.314 0.000 2.504 241 K HA 0.116 4.437 4.320 0.001 0.000 0.199 241 K C 1.192 177.686 176.600 -0.177 0.000 1.028 241 K CA 0.254 56.352 56.287 -0.316 0.000 1.164 241 K CB 0.386 32.535 32.500 -0.585 0.000 0.877 241 K HN 0.346 nan 8.250 nan 0.000 0.508 242 L N -0.614 120.529 121.223 -0.133 0.000 2.753 242 L HA 0.099 4.440 4.340 0.001 0.000 0.238 242 L C 1.342 178.186 176.870 -0.043 0.000 1.028 242 L CA 0.217 55.008 54.840 -0.081 0.000 0.966 242 L CB 0.373 42.383 42.059 -0.081 0.000 1.681 242 L HN 0.092 nan 8.230 nan 0.000 0.511 243 K N -0.839 119.529 120.400 -0.053 0.000 2.438 243 K HA 0.361 4.681 4.320 0.001 0.000 0.206 243 K C 0.950 177.637 176.600 0.144 0.000 1.081 243 K CA 0.596 56.899 56.287 0.026 0.000 1.053 243 K CB 1.446 33.928 32.500 -0.030 0.000 0.908 243 K HN 0.088 nan 8.250 nan 0.000 0.556 244 G N 1.242 110.081 108.800 0.065 0.000 2.132 244 G HA2 -0.291 3.670 3.960 0.001 0.000 0.234 244 G HA3 -0.291 3.670 3.960 0.001 0.000 0.234 244 G C -0.369 174.676 174.900 0.242 0.000 0.989 244 G CA 0.754 45.926 45.100 0.121 0.000 0.676 244 G HN 0.613 nan 8.290 nan 0.000 0.522 245 Y N -3.059 117.207 120.300 -0.057 0.000 2.774 245 Y HA 0.772 5.322 4.550 0.001 0.000 0.346 245 Y C -0.706 175.141 175.900 -0.089 0.000 1.222 245 Y CA -0.944 57.111 58.100 -0.075 0.000 1.088 245 Y CB 0.580 38.985 38.460 -0.092 0.000 1.354 245 Y HN 0.555 nan 8.280 nan 0.000 0.455 246 T N 0.726 115.199 114.554 -0.136 0.000 2.900 246 T HA 0.661 5.012 4.350 0.001 0.000 0.295 246 T C -0.091 174.499 174.700 -0.184 0.000 1.044 246 T CA 0.283 62.237 62.100 -0.244 0.000 0.995 246 T CB 1.264 70.053 68.868 -0.132 0.000 1.072 246 T HN 1.462 nan 8.240 nan 0.000 0.473 247 S N 1.858 117.366 115.700 -0.321 0.000 3.897 247 S HA 0.048 4.518 4.470 0.001 0.000 0.214 247 S C 1.183 175.576 174.600 -0.344 0.000 1.102 247 S CA -0.334 57.615 58.200 -0.418 0.000 1.116 247 S CB -0.691 62.109 63.200 -0.667 0.000 1.288 247 S HN 0.720 nan 8.310 nan 0.000 0.458 248 W N 3.157 124.461 121.300 0.008 0.000 2.333 248 W HA 0.179 4.839 4.660 0.001 0.000 0.316 248 W C 3.017 179.526 176.519 -0.016 0.000 1.215 248 W CA 1.133 58.476 57.345 -0.003 0.000 1.278 248 W CB -0.566 28.884 29.460 -0.017 0.000 1.154 248 W HN 0.544 nan 8.180 nan 0.000 0.486 249 A N 0.389 123.305 122.820 0.160 0.000 1.972 249 A HA -0.146 4.175 4.320 0.001 0.000 0.219 249 A C 1.850 179.465 177.584 0.052 0.000 1.169 249 A CA 1.650 53.735 52.037 0.080 0.000 0.635 249 A CB -0.892 18.130 19.000 0.037 0.000 0.810 249 A HN 0.357 nan 8.150 nan 0.000 0.446 250 I N -0.505 120.081 120.570 0.027 0.000 2.286 250 I HA -0.133 4.037 4.170 0.001 0.000 0.245 250 I C 2.701 178.828 176.117 0.018 0.000 1.104 250 I CA 1.021 62.325 61.300 0.008 0.000 1.397 250 I CB -0.605 37.384 38.000 -0.017 0.000 1.072 250 I HN 0.367 nan 8.210 nan 0.000 0.417 251 G N 0.920 109.739 108.800 0.031 0.000 2.442 251 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 251 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 251 G C 1.725 176.667 174.900 0.072 0.000 1.141 251 G CA 0.630 45.762 45.100 0.054 0.000 0.763 251 G HN 0.252 nan 8.290 nan 0.000 0.554 252 M N 0.737 120.389 119.600 0.086 0.000 2.288 252 M HA 0.024 4.505 4.480 0.001 0.000 0.266 252 M C 2.768 179.097 176.300 0.047 0.000 1.072 252 M CA 1.311 56.654 55.300 0.071 0.000 1.132 252 M CB -0.121 32.521 32.600 0.070 0.000 1.386 252 M HN 0.330 nan 8.290 nan 0.000 0.432 253 S N 0.436 116.159 115.700 0.038 0.000 2.428 253 S HA -0.056 4.414 4.470 0.001 0.000 0.230 253 S C 1.782 176.387 174.600 0.008 0.000 1.014 253 S CA 0.720 58.936 58.200 0.026 0.000 0.957 253 S CB -0.169 63.043 63.200 0.020 0.000 0.784 253 S HN 0.263 nan 8.310 nan 0.000 0.499 254 V N 2.115 122.035 119.914 0.009 0.000 2.307 254 V HA -0.033 4.087 4.120 0.001 0.000 0.245 254 V C 3.024 179.116 176.094 -0.003 0.000 1.045 254 V CA 1.670 63.969 62.300 -0.002 0.000 1.024 254 V CB -1.401 30.425 31.823 0.006 0.000 0.651 254 V HN 0.614 nan 8.190 nan 0.000 0.449 255 A N 0.167 122.996 122.820 0.016 0.000 1.972 255 A HA -0.279 4.042 4.320 0.001 0.000 0.219 255 A C 2.004 179.597 177.584 0.014 0.000 1.169 255 A CA 2.069 54.117 52.037 0.020 0.000 0.635 255 A CB -0.651 18.371 19.000 0.037 0.000 0.810 255 A HN 0.620 nan 8.150 nan 0.000 0.446 256 D N 0.032 120.443 120.400 0.019 0.000 2.084 256 D HA -0.147 4.493 4.640 0.001 0.000 0.194 256 D C 1.832 178.105 176.300 -0.046 0.000 0.990 256 D CA 1.464 55.484 54.000 0.033 0.000 0.826 256 D CB -0.246 40.596 40.800 0.069 0.000 0.971 256 D HN 0.401 nan 8.370 nan 0.000 0.453 257 L N -0.232 120.912 121.223 -0.131 0.000 2.042 257 L HA -0.158 4.182 4.340 0.001 0.000 0.210 257 L C 2.617 179.398 176.870 -0.149 0.000 1.076 257 L CA 0.720 55.396 54.840 -0.274 0.000 0.749 257 L CB -0.449 41.498 42.059 -0.187 0.000 0.893 257 L HN 0.080 nan 8.230 nan 0.000 0.432 258 V N -0.171 119.705 119.914 -0.065 0.000 2.427 258 V HA -0.272 3.848 4.120 0.001 0.000 0.248 258 V C 2.464 178.549 176.094 -0.015 0.000 1.051 258 V CA 1.890 64.173 62.300 -0.028 0.000 1.048 258 V CB -0.427 31.392 31.823 -0.006 0.000 0.666 258 V HN 0.507 nan 8.190 nan 0.000 0.456 259 E N 0.089 120.288 120.200 -0.003 0.000 2.077 259 E HA -0.220 4.131 4.350 0.001 0.000 0.193 259 E C 2.344 178.957 176.600 0.021 0.000 0.989 259 E CA 1.555 57.965 56.400 0.017 0.000 0.800 259 E CB -0.142 29.579 29.700 0.035 0.000 0.746 259 E HN 0.524 nan 8.360 nan 0.000 0.452 260 S N 0.060 115.776 115.700 0.026 0.000 2.399 260 S HA -0.108 4.363 4.470 0.001 0.000 0.231 260 S C 1.833 176.439 174.600 0.010 0.000 1.022 260 S CA 1.002 59.239 58.200 0.063 0.000 0.983 260 S CB -0.141 63.163 63.200 0.173 0.000 0.803 260 S HN 0.306 nan 8.310 nan 0.000 0.480 261 I N 0.428 120.991 120.570 -0.012 0.000 2.235 261 I HA -0.095 4.076 4.170 0.001 0.000 0.241 261 I C 1.902 178.011 176.117 -0.013 0.000 1.085 261 I CA 1.126 62.420 61.300 -0.011 0.000 1.378 261 I CB -0.330 37.669 38.000 -0.002 0.000 1.076 261 I HN 0.219 nan 8.210 nan 0.000 0.415 262 I N 0.718 121.285 120.570 -0.005 0.000 2.394 262 I HA -0.217 3.953 4.170 0.001 0.000 0.251 262 I C 2.022 178.136 176.117 -0.006 0.000 1.136 262 I CA 1.380 62.679 61.300 -0.001 0.000 1.425 262 I CB -0.161 37.843 38.000 0.007 0.000 1.079 262 I HN 0.100 nan 8.210 nan 0.000 0.425 263 K N 0.411 120.805 120.400 -0.009 0.000 2.404 263 K HA 0.056 4.376 4.320 0.001 0.000 0.194 263 K C 0.206 176.778 176.600 -0.048 0.000 1.023 263 K CA 0.062 56.342 56.287 -0.012 0.000 1.094 263 K CB -0.193 32.309 32.500 0.005 0.000 0.841 263 K HN 0.295 nan 8.250 nan 0.000 0.523 264 N N 1.259 119.906 118.700 -0.089 0.000 2.738 264 N HA -0.180 4.561 4.740 0.001 0.000 0.249 264 N C 0.359 175.639 175.510 -0.383 0.000 1.047 264 N CA -0.038 52.879 53.050 -0.222 0.000 0.707 264 N CB -0.594 37.798 38.487 -0.158 0.000 0.937 264 N HN 0.246 nan 8.380 nan 0.000 0.545 265 M N -0.289 119.182 119.600 -0.216 0.000 2.558 265 M HA 0.003 4.483 4.480 0.001 0.000 0.255 265 M C 0.153 176.433 176.300 -0.033 0.000 1.113 265 M CA 0.514 55.760 55.300 -0.091 0.000 1.097 265 M CB -0.145 32.472 32.600 0.029 0.000 1.426 265 M HN 0.228 nan 8.290 nan 0.000 0.488 266 H N 0.486 119.601 119.070 0.076 0.000 2.626 266 H HA -0.151 4.405 4.556 0.001 0.000 0.317 266 H C 0.053 175.426 175.328 0.075 0.000 1.140 266 H CA 0.796 56.886 56.048 0.069 0.000 1.134 266 H CB -1.666 28.122 29.762 0.043 0.000 1.486 266 H HN 0.480 nan 8.280 nan 0.000 0.417 267 K N 0.476 120.975 120.400 0.165 0.000 2.098 267 K HA 0.494 4.814 4.320 0.001 0.000 0.261 267 K C -0.031 176.622 176.600 0.087 0.000 0.987 267 K CA -0.678 55.675 56.287 0.110 0.000 0.916 267 K CB 1.363 33.936 32.500 0.122 0.000 1.039 267 K HN 0.011 nan 8.250 nan 0.000 0.455 268 V N 4.898 124.800 119.914 -0.020 0.000 2.364 268 V HA 0.237 4.357 4.120 0.001 0.000 0.272 268 V C -0.454 175.631 176.094 -0.014 0.000 1.036 268 V CA -0.486 61.846 62.300 0.052 0.000 0.880 268 V CB 0.664 32.545 31.823 0.097 0.000 0.991 268 V HN 0.727 nan 8.190 nan 0.000 0.460 269 H N 5.789 125.018 119.070 0.264 0.000 2.637 269 H HA 0.394 4.951 4.556 0.001 0.000 0.363 269 H C -2.625 172.897 175.328 0.324 0.000 1.131 269 H CA -2.096 54.112 56.048 0.266 0.000 1.183 269 H CB 2.759 32.609 29.762 0.147 0.000 1.637 269 H HN 0.347 nan 8.280 nan 0.000 0.531 270 P HA 0.062 nan 4.420 nan 0.000 0.279 270 P C -0.339 177.111 177.300 0.249 0.000 1.318 270 P CA -0.174 63.175 63.100 0.416 0.000 0.819 270 P CB 0.638 32.614 31.700 0.461 0.000 0.927 271 V N 0.449 120.483 119.914 0.200 0.000 3.160 271 V HA 0.637 4.757 4.120 0.001 0.000 0.310 271 V C 0.058 176.232 176.094 0.134 0.000 1.181 271 V CA -1.234 61.152 62.300 0.143 0.000 1.047 271 V CB 1.626 33.526 31.823 0.128 0.000 1.068 271 V HN 0.382 nan 8.190 nan 0.000 0.441 272 S N 0.496 116.278 115.700 0.137 0.000 2.545 272 S HA 0.722 5.192 4.470 0.001 0.000 0.275 272 S C -0.194 174.571 174.600 0.274 0.000 1.299 272 S CA 0.572 58.887 58.200 0.191 0.000 1.048 272 S CB 0.590 63.906 63.200 0.193 0.000 0.938 272 S HN 1.476 nan 8.310 nan 0.000 0.496 273 T N 3.037 117.743 114.554 0.254 0.000 2.700 273 T HA 0.331 4.682 4.350 0.001 0.000 0.307 273 T C -1.800 172.511 174.700 -0.648 0.000 1.580 273 T CA -0.717 61.415 62.100 0.052 0.000 0.992 273 T CB 0.437 69.296 68.868 -0.015 0.000 1.577 273 T HN 0.540 nan 8.240 nan 0.000 0.496 274 L N 3.618 124.142 121.223 -1.165 0.000 2.500 274 L HA 0.439 4.780 4.340 0.001 0.000 0.272 274 L C 1.052 177.608 176.870 -0.524 0.000 1.149 274 L CA 0.506 54.603 54.840 -1.237 0.000 0.897 274 L CB 0.568 41.982 42.059 -1.075 0.000 1.178 274 L HN 0.550 nan 8.230 nan 0.000 0.473 275 V N 1.682 121.382 119.914 -0.356 0.000 3.483 275 V HA 0.235 4.355 4.120 0.001 0.000 0.301 275 V C 0.799 176.832 176.094 -0.101 0.000 1.389 275 V CA -0.354 61.852 62.300 -0.156 0.000 1.101 275 V CB -1.005 30.784 31.823 -0.057 0.000 0.971 275 V HN 0.872 nan 8.190 nan 0.000 0.434 276 Q N 1.725 121.450 119.800 -0.126 0.000 2.269 276 Q HA 0.338 4.679 4.340 0.001 0.000 0.300 276 Q C 1.361 177.325 176.000 -0.060 0.000 1.070 276 Q CA 1.486 57.243 55.803 -0.077 0.000 0.957 276 Q CB 0.243 28.942 28.738 -0.063 0.000 1.131 276 Q HN 0.985 nan 8.270 nan 0.000 0.377 277 G N 3.409 112.179 108.800 -0.050 0.000 2.176 277 G HA2 -0.265 3.696 3.960 0.001 0.000 0.253 277 G HA3 -0.265 3.696 3.960 0.001 0.000 0.253 277 G C -0.035 174.830 174.900 -0.058 0.000 0.979 277 G CA 0.269 45.339 45.100 -0.049 0.000 0.641 277 G HN 0.568 nan 8.290 nan 0.000 0.530 278 M N 0.336 119.907 119.600 -0.048 0.000 2.205 278 M HA 0.457 4.938 4.480 0.001 0.000 0.344 278 M C 0.803 177.085 176.300 -0.030 0.000 1.085 278 M CA -0.814 54.430 55.300 -0.094 0.000 1.001 278 M CB 1.044 33.633 32.600 -0.019 0.000 1.626 278 M HN 0.305 nan 8.290 nan 0.000 0.442 279 H N 1.211 120.286 119.070 0.009 0.000 2.820 279 H HA -0.173 4.384 4.556 0.001 0.000 0.295 279 H C 1.000 176.319 175.328 -0.015 0.000 1.187 279 H CA 1.142 57.188 56.048 -0.003 0.000 1.144 279 H CB -1.707 28.056 29.762 0.001 0.000 1.354 279 H HN 1.233 nan 8.280 nan 0.000 0.395 280 G N -1.157 107.663 108.800 0.034 0.000 2.159 280 G HA2 -0.318 3.643 3.960 0.001 0.000 0.256 280 G HA3 -0.318 3.643 3.960 0.001 0.000 0.256 280 G C 0.350 175.252 174.900 0.003 0.000 0.977 280 G CA 0.198 45.305 45.100 0.012 0.000 0.652 280 G HN 0.464 nan 8.290 nan 0.000 0.531 281 V N 1.739 121.660 119.914 0.011 0.000 2.446 281 V HA 0.211 4.331 4.120 0.001 0.000 0.276 281 V C 1.565 177.632 176.094 -0.046 0.000 1.030 281 V CA 0.408 62.702 62.300 -0.009 0.000 1.033 281 V CB 1.308 33.135 31.823 0.006 0.000 0.993 281 V HN 0.265 nan 8.190 nan 0.000 0.477 282 K N 1.995 122.351 120.400 -0.074 0.000 2.099 282 K HA 0.103 4.423 4.320 0.001 0.000 0.203 282 K C 0.444 176.945 176.600 -0.166 0.000 1.047 282 K CA 0.466 56.686 56.287 -0.112 0.000 0.963 282 K CB 0.112 32.534 32.500 -0.130 0.000 0.759 282 K HN 0.613 nan 8.250 nan 0.000 0.451 283 D N 1.614 121.888 120.400 -0.210 0.000 2.344 283 D HA 0.011 4.652 4.640 0.001 0.000 0.244 283 D C -0.166 176.060 176.300 -0.124 0.000 1.134 283 D CA 0.000 53.797 54.000 -0.338 0.000 0.930 283 D CB 0.788 41.324 40.800 -0.441 0.000 1.175 283 D HN -0.007 nan 8.370 nan 0.000 0.437 284 E N 1.072 121.239 120.200 -0.054 0.000 1.791 284 E HA 0.250 4.600 4.350 0.001 0.000 0.263 284 E C -0.639 176.154 176.600 0.321 0.000 1.213 284 E CA -0.331 56.200 56.400 0.218 0.000 0.991 284 E CB -0.025 29.952 29.700 0.462 0.000 1.068 284 E HN 0.243 nan 8.360 nan 0.000 0.417 285 V N 0.336 120.350 119.914 0.165 0.000 3.160 285 V HA 0.617 4.737 4.120 0.001 0.000 0.310 285 V C -0.842 175.341 176.094 0.149 0.000 1.181 285 V CA -1.149 61.274 62.300 0.205 0.000 1.047 285 V CB 1.394 33.309 31.823 0.153 0.000 1.068 285 V HN 0.213 nan 8.190 nan 0.000 0.441 286 F N 1.329 121.304 119.950 0.041 0.000 2.443 286 F HA 0.882 5.410 4.527 0.001 0.000 0.335 286 F C -0.007 175.816 175.800 0.038 0.000 1.104 286 F CA -0.740 57.279 58.000 0.032 0.000 1.013 286 F CB 1.657 40.691 39.000 0.057 0.000 1.136 286 F HN 0.390 nan 8.300 nan 0.000 0.470 287 L N 0.853 122.165 121.223 0.148 0.000 2.403 287 L HA 0.446 4.787 4.340 0.001 0.000 0.253 287 L C -0.566 176.369 176.870 0.108 0.000 1.045 287 L CA -1.006 53.907 54.840 0.122 0.000 0.845 287 L CB 2.484 44.590 42.059 0.077 0.000 1.447 287 L HN 0.350 nan 8.230 nan 0.000 0.411 288 S N 1.123 116.889 115.700 0.110 0.000 2.499 288 S HA 0.547 5.018 4.470 0.001 0.000 0.275 288 S C -0.384 174.273 174.600 0.094 0.000 1.257 288 S CA -0.558 57.710 58.200 0.114 0.000 1.050 288 S CB 0.854 64.134 63.200 0.133 0.000 0.937 288 S HN 0.367 nan 8.310 nan 0.000 0.490 289 V N 1.639 121.606 119.914 0.088 0.000 3.130 289 V HA 0.687 4.808 4.120 0.001 0.000 0.310 289 V C -3.144 172.995 176.094 0.074 0.000 1.158 289 V CA -3.247 59.089 62.300 0.060 0.000 1.029 289 V CB 1.228 33.065 31.823 0.024 0.000 1.057 289 V HN 0.434 nan 8.190 nan 0.000 0.436 290 P HA 0.321 nan 4.420 nan 0.000 0.263 290 P C -0.686 176.615 177.300 0.001 0.000 1.195 290 P CA 0.219 63.308 63.100 -0.019 0.000 0.762 290 P CB 0.115 31.591 31.700 -0.373 0.000 0.799 291 C N 3.282 122.640 119.300 0.097 0.000 2.712 291 C HA 0.399 4.860 4.460 0.001 0.000 0.308 291 C C 0.059 175.122 174.990 0.122 0.000 1.201 291 C CA -0.632 58.434 59.018 0.079 0.000 1.554 291 C CB 1.957 29.755 27.740 0.097 0.000 2.117 291 C HN 0.297 nan 8.230 nan 0.000 0.480 292 V N 3.768 123.736 119.914 0.091 0.000 2.488 292 V HA 0.372 4.493 4.120 0.001 0.000 0.277 292 V C -0.067 176.117 176.094 0.150 0.000 1.046 292 V CA 0.072 62.446 62.300 0.124 0.000 0.986 292 V CB 0.670 32.551 31.823 0.097 0.000 0.989 292 V HN 0.616 nan 8.190 nan 0.000 0.475 293 L N 4.669 126.003 121.223 0.186 0.000 2.362 293 L HA 0.883 5.223 4.340 0.001 0.000 0.275 293 L C 0.535 177.445 176.870 0.066 0.000 0.998 293 L CA -0.105 54.819 54.840 0.141 0.000 0.820 293 L CB 1.903 44.053 42.059 0.152 0.000 1.270 293 L HN 0.817 nan 8.230 nan 0.000 0.415 294 G N 0.848 109.660 108.800 0.020 0.000 3.021 294 G HA2 0.179 4.140 3.960 0.001 0.000 0.290 294 G HA3 0.179 4.140 3.960 0.001 0.000 0.290 294 G C 0.076 174.957 174.900 -0.033 0.000 1.291 294 G CA -0.319 44.723 45.100 -0.097 0.000 0.834 294 G HN 0.597 nan 8.290 nan 0.000 0.564 295 N N -0.619 118.053 118.700 -0.046 0.000 2.467 295 N HA 0.037 4.778 4.740 0.001 0.000 0.184 295 N C 1.420 176.951 175.510 0.036 0.000 1.106 295 N CA 1.152 54.201 53.050 -0.002 0.000 0.892 295 N CB 0.537 39.019 38.487 -0.008 0.000 0.969 295 N HN 0.172 nan 8.380 nan 0.000 0.454 296 S N -1.195 114.540 115.700 0.058 0.000 2.496 296 S HA 0.411 4.882 4.470 0.001 0.000 0.224 296 S C 0.994 175.707 174.600 0.188 0.000 0.996 296 S CA 0.422 58.687 58.200 0.107 0.000 0.927 296 S CB -0.161 63.085 63.200 0.076 0.000 0.774 296 S HN 0.872 nan 8.310 nan 0.000 0.524 297 G N 0.907 109.790 108.800 0.138 0.000 2.408 297 G HA2 -0.143 3.818 3.960 0.001 0.000 0.204 297 G HA3 -0.143 3.818 3.960 0.001 0.000 0.204 297 G C -0.981 174.009 174.900 0.151 0.000 1.186 297 G CA -0.561 44.634 45.100 0.159 0.000 1.139 297 G HN 0.321 nan 8.290 nan 0.000 0.563 298 L N 2.558 123.888 121.223 0.179 0.000 2.282 298 L HA 0.585 4.925 4.340 0.001 0.000 0.287 298 L C 1.458 178.403 176.870 0.125 0.000 1.075 298 L CA 0.225 55.149 54.840 0.141 0.000 0.839 298 L CB 0.377 42.514 42.059 0.129 0.000 1.219 298 L HN 1.069 nan 8.230 nan 0.000 0.434 302 V N 1.109 120.960 119.914 -0.105 0.000 2.864 302 V HA 0.525 4.646 4.120 0.001 0.000 0.314 302 V C -0.258 175.669 176.094 -0.278 0.000 1.073 302 V CA -0.849 61.349 62.300 -0.170 0.000 0.956 302 V CB 2.252 33.949 31.823 -0.210 0.000 1.023 302 V HN 0.414 nan 8.190 nan 0.000 0.435 303 I N 2.617 123.032 120.570 -0.258 0.000 2.392 303 I HA 0.370 4.540 4.170 0.001 0.000 0.295 303 I C 0.000 175.926 176.117 -0.319 0.000 0.985 303 I CA -0.452 60.691 61.300 -0.261 0.000 1.221 303 I CB 1.196 39.075 38.000 -0.203 0.000 1.366 303 I HN 0.600 nan 8.210 nan 0.000 0.467 304 H N 6.864 125.904 119.070 -0.050 0.000 2.872 304 H HA 0.360 4.917 4.556 0.001 0.000 0.273 304 H C -0.047 175.286 175.328 0.008 0.000 1.205 304 H CA -0.314 55.719 56.048 -0.024 0.000 1.342 304 H CB 0.537 30.246 29.762 -0.088 0.000 1.469 304 H HN 0.432 nan 8.280 nan 0.000 0.487 305 M N 1.732 121.414 119.600 0.137 0.000 2.243 305 M HA 0.039 4.520 4.480 0.001 0.000 0.341 305 M C 1.010 177.388 176.300 0.130 0.000 1.130 305 M CA -0.040 55.285 55.300 0.042 0.000 1.162 305 M CB 0.539 33.103 32.600 -0.060 0.000 1.497 305 M HN 0.408 nan 8.290 nan 0.000 0.456 306 T N 2.913 117.496 114.554 0.050 0.000 2.992 306 T HA 0.488 4.839 4.350 0.001 0.000 0.299 306 T C -0.418 174.302 174.700 0.033 0.000 1.027 306 T CA -0.670 61.465 62.100 0.058 0.000 1.001 306 T CB -0.597 68.285 68.868 0.022 0.000 1.005 306 T HN 0.514 nan 8.240 nan 0.000 0.599 307 L N 3.694 124.945 121.223 0.047 0.000 2.312 307 L HA 0.472 4.812 4.340 0.001 0.000 0.281 307 L C 0.931 177.806 176.870 0.008 0.000 1.070 307 L CA -1.140 53.688 54.840 -0.021 0.000 0.805 307 L CB 1.146 43.116 42.059 -0.148 0.000 1.174 307 L HN 0.529 nan 8.230 nan 0.000 0.434 308 K N 1.198 121.598 120.400 0.000 0.000 2.230 308 K HA 0.184 4.505 4.320 0.001 0.000 0.253 308 K C 1.012 177.617 176.600 0.008 0.000 1.008 308 K CA 0.067 56.360 56.287 0.011 0.000 0.910 308 K CB 0.642 33.153 32.500 0.018 0.000 0.994 308 K HN 0.730 nan 8.250 nan 0.000 0.495 309 A N 1.758 124.586 122.820 0.013 0.000 1.908 309 A HA -0.218 4.102 4.320 0.001 0.000 0.218 309 A C 1.948 179.536 177.584 0.008 0.000 1.181 309 A CA 2.101 54.146 52.037 0.013 0.000 0.627 309 A CB -0.595 18.412 19.000 0.012 0.000 0.818 309 A HN 0.895 nan 8.150 nan 0.000 0.445 310 E N 0.246 120.451 120.200 0.008 0.000 2.516 310 E HA -0.085 4.265 4.350 0.001 0.000 0.199 310 E C 1.309 177.907 176.600 -0.004 0.000 1.069 310 E CA 1.402 57.807 56.400 0.007 0.000 0.876 310 E CB -0.205 29.505 29.700 0.017 0.000 0.843 310 E HN 0.726 nan 8.360 nan 0.000 0.530 311 E N 0.251 120.441 120.200 -0.018 0.000 2.340 311 E HA 0.025 4.375 4.350 0.001 0.000 0.198 311 E C 1.570 178.128 176.600 -0.070 0.000 0.961 311 E CA 0.286 56.656 56.400 -0.050 0.000 0.905 311 E CB 0.157 29.817 29.700 -0.067 0.000 0.884 311 E HN 0.374 nan 8.360 nan 0.000 0.491 312 E N 1.312 121.484 120.200 -0.047 0.000 2.107 312 E HA -0.151 4.199 4.350 0.001 0.000 0.191 312 E C 1.983 178.581 176.600 -0.002 0.000 0.982 312 E CA 0.612 56.998 56.400 -0.022 0.000 0.809 312 E CB 0.106 29.831 29.700 0.043 0.000 0.756 312 E HN -0.038 nan 8.360 nan 0.000 0.459 313 K N 1.993 122.392 120.400 -0.002 0.000 2.002 313 K HA -0.204 4.116 4.320 0.001 0.000 0.209 313 K C 1.825 178.424 176.600 -0.001 0.000 1.048 313 K CA 1.615 57.904 56.287 0.003 0.000 0.930 313 K CB -0.348 32.154 32.500 0.004 0.000 0.714 313 K HN 0.154 nan 8.250 nan 0.000 0.438 314 Q N 0.394 120.189 119.800 -0.009 0.000 2.152 314 Q HA -0.129 4.212 4.340 0.001 0.000 0.206 314 Q C 2.301 178.298 176.000 -0.006 0.000 0.985 314 Q CA 1.651 57.449 55.803 -0.009 0.000 0.863 314 Q CB -0.177 28.549 28.738 -0.020 0.000 0.904 314 Q HN 0.322 nan 8.270 nan 0.000 0.422 315 L N 0.062 121.276 121.223 -0.015 0.000 2.156 315 L HA -0.173 4.167 4.340 0.001 0.000 0.208 315 L C 2.298 179.177 176.870 0.015 0.000 1.095 315 L CA 0.984 55.821 54.840 -0.005 0.000 0.770 315 L CB -0.244 41.801 42.059 -0.022 0.000 0.914 315 L HN 0.274 nan 8.230 nan 0.000 0.439 316 Q N 0.032 119.841 119.800 0.013 0.000 2.083 316 Q HA -0.212 4.129 4.340 0.001 0.000 0.198 316 Q C 2.186 178.195 176.000 0.015 0.000 0.969 316 Q CA 1.313 57.124 55.803 0.013 0.000 0.838 316 Q CB -0.017 28.727 28.738 0.009 0.000 0.900 316 Q HN 0.317 nan 8.270 nan 0.000 0.436 317 K N 0.254 120.663 120.400 0.015 0.000 2.057 317 K HA -0.120 4.200 4.320 0.001 0.000 0.207 317 K C 2.108 178.725 176.600 0.028 0.000 1.049 317 K CA 1.474 57.773 56.287 0.019 0.000 0.931 317 K CB 0.003 32.512 32.500 0.015 0.000 0.714 317 K HN -0.005 nan 8.250 nan 0.000 0.440 318 S N 0.388 116.105 115.700 0.028 0.000 2.368 318 S HA -0.108 4.362 4.470 0.001 0.000 0.225 318 S C 1.974 176.606 174.600 0.053 0.000 1.030 318 S CA 1.124 59.346 58.200 0.036 0.000 0.999 318 S CB -0.255 62.965 63.200 0.033 0.000 0.844 318 S HN 0.543 nan 8.310 nan 0.000 0.459 319 A N 1.342 124.194 122.820 0.054 0.000 1.972 319 A HA -0.151 4.169 4.320 0.001 0.000 0.219 319 A C 1.957 179.610 177.584 0.115 0.000 1.169 319 A CA 1.461 53.544 52.037 0.077 0.000 0.635 319 A CB -0.452 18.575 19.000 0.046 0.000 0.810 319 A HN 0.573 nan 8.150 nan 0.000 0.446 320 E N -0.582 119.669 120.200 0.085 0.000 2.072 320 E HA -0.125 4.226 4.350 0.001 0.000 0.190 320 E C 2.265 178.945 176.600 0.133 0.000 0.982 320 E CA 1.563 58.030 56.400 0.112 0.000 0.803 320 E CB -0.331 29.405 29.700 0.060 0.000 0.755 320 E HN 0.841 nan 8.360 nan 0.000 0.453 321 T N 0.279 114.882 114.554 0.082 0.000 2.788 321 T HA -0.115 4.236 4.350 0.001 0.000 0.268 321 T C 2.054 176.785 174.700 0.051 0.000 1.044 321 T CA 0.749 62.883 62.100 0.056 0.000 1.139 321 T CB -0.383 68.506 68.868 0.034 0.000 0.867 321 T HN 0.030 nan 8.240 nan 0.000 0.454 322 L N -0.832 120.431 121.223 0.066 0.000 2.027 322 L HA 0.070 4.410 4.340 0.001 0.000 0.206 322 L C 2.771 179.658 176.870 0.030 0.000 1.074 322 L CA 1.356 56.220 54.840 0.040 0.000 0.745 322 L CB -0.591 41.503 42.059 0.060 0.000 0.898 322 L HN 0.445 nan 8.230 nan 0.000 0.433 323 W N 1.426 122.685 121.300 -0.067 0.000 2.525 323 W HA -0.064 4.596 4.660 0.000 0.000 0.259 323 W C 1.808 178.298 176.519 -0.048 0.000 1.253 323 W CA 1.246 58.544 57.345 -0.078 0.000 1.262 323 W CB -0.244 29.183 29.460 -0.055 0.000 1.122 323 W HN 0.156 nan 8.180 nan 0.000 0.607 324 G N 1.131 109.977 108.800 0.076 0.000 2.433 324 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 324 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 324 G C 1.452 176.278 174.900 -0.123 0.000 1.186 324 G CA 1.797 46.901 45.100 0.007 0.000 0.779 324 G HN 0.140 nan 8.290 nan 0.000 0.543 325 V N 0.684 120.527 119.914 -0.118 0.000 2.358 325 V HA -0.214 3.907 4.120 0.001 0.000 0.246 325 V C 2.875 178.841 176.094 -0.214 0.000 1.047 325 V CA 2.072 64.293 62.300 -0.132 0.000 1.035 325 V CB -0.598 31.169 31.823 -0.092 0.000 0.658 325 V HN 0.434 nan 8.190 nan 0.000 0.452 326 Q N -0.262 119.337 119.800 -0.334 0.000 2.226 326 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 326 Q C 2.265 177.976 176.000 -0.482 0.000 0.975 326 Q CA 1.291 56.840 55.803 -0.423 0.000 0.866 326 Q CB -0.160 28.176 28.738 -0.669 0.000 0.915 326 Q HN 0.552 nan 8.270 nan 0.000 0.440 327 K N 0.476 120.518 120.400 -0.596 0.000 2.305 327 K HA -0.060 4.260 4.320 0.001 0.000 0.199 327 K C 1.305 177.769 176.600 -0.227 0.000 1.047 327 K CA 0.441 56.436 56.287 -0.488 0.000 0.976 327 K CB 0.467 32.709 32.500 -0.431 0.000 0.765 327 K HN 0.058 nan 8.250 nan 0.000 0.474 328 E N 0.738 120.822 120.200 -0.193 0.000 2.511 328 E HA -0.009 4.342 4.350 0.001 0.000 0.196 328 E C 0.208 176.748 176.600 -0.101 0.000 1.066 328 E CA 0.287 56.617 56.400 -0.116 0.000 0.871 328 E CB 0.082 29.727 29.700 -0.092 0.000 0.863 328 E HN 0.304 nan 8.360 nan 0.000 0.520 329 L N 0.963 122.117 121.223 -0.116 0.000 2.395 329 L HA 0.155 4.496 4.340 0.001 0.000 0.269 329 L C 0.485 177.313 176.870 -0.069 0.000 1.133 329 L CA -0.145 54.646 54.840 -0.083 0.000 0.812 329 L CB 0.981 42.999 42.059 -0.069 0.000 1.125 329 L HN -0.246 nan 8.230 nan 0.000 0.452 330 T N 4.064 118.580 114.554 -0.064 0.000 2.733 330 T HA 0.511 4.862 4.350 0.001 0.000 0.294 330 T C 0.128 174.782 174.700 -0.076 0.000 0.956 330 T CA -0.339 61.722 62.100 -0.064 0.000 0.987 330 T CB 0.405 69.238 68.868 -0.059 0.000 0.920 330 T HN 0.272 nan 8.240 nan 0.000 0.470 331 L N 0.000 121.176 121.223 -0.079 0.000 2.949 331 L HA 0.000 4.341 4.340 0.001 0.000 0.249 331 L CA 0.000 54.782 54.840 -0.098 0.000 0.813 331 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502