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 2q8y_1_A DATA FIRST_RESID 27 DATA SEQUENCE PSTNKHLKNN FNSLHNQMRK MPVSHFKEAL DVPDYSGMRQ SGFFAMSQGF DATA SEQUENCE QLNNHGYDVF IHARRESPQX XGKFAGDKFH ISVLRDMVPQ AFQALSGLLF DATA SEQUENCE SEDSPVDKWA VTDMEKVVQQ ARVSLGAQFT LYIKPDQENS QYSASFLHKT DATA SEQUENCE RQFIECLESR LSENGVISGQ CPESDVHPEN WKYLSYRNEL RSGRDGGEMQ DATA SEQUENCE RQALREEPFY RLMTE 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.311 177.300 0.018 0.000 1.155 27 P CA 0.000 63.114 63.100 0.023 0.000 0.800 27 P CB 0.000 31.712 31.700 0.019 0.000 0.726 28 S N -1.616 114.103 115.700 0.032 0.000 2.595 28 S HA 0.582 5.078 4.470 0.042 0.000 0.270 28 S C 1.053 175.684 174.600 0.052 0.000 1.145 28 S CA 0.703 58.916 58.200 0.022 0.000 0.825 28 S CB 0.992 64.203 63.200 0.018 0.000 1.107 28 S HN 0.878 nan 8.310 nan 0.000 0.461 29 T N 2.062 116.628 114.554 0.020 0.000 2.635 29 T HA -0.158 4.217 4.350 0.042 0.000 0.267 29 T C 1.644 176.456 174.700 0.188 0.000 1.040 29 T CA 2.435 64.564 62.100 0.049 0.000 1.156 29 T CB -0.870 67.965 68.868 -0.054 0.000 0.863 29 T HN 0.715 nan 8.240 nan 0.000 0.430 30 N N 0.643 119.430 118.700 0.145 0.000 2.188 30 N HA -0.072 4.693 4.740 0.042 0.000 0.184 30 N C 1.698 177.284 175.510 0.127 0.000 1.018 30 N CA 1.101 54.248 53.050 0.160 0.000 0.858 30 N CB -0.180 38.368 38.487 0.102 0.000 0.989 30 N HN 0.211 nan 8.380 nan 0.000 0.426 31 K N 0.048 120.510 120.400 0.102 0.000 2.057 31 K HA -0.169 4.176 4.320 0.042 0.000 0.207 31 K C 2.194 178.862 176.600 0.113 0.000 1.049 31 K CA 1.382 57.718 56.287 0.081 0.000 0.931 31 K CB -0.647 31.892 32.500 0.066 0.000 0.714 31 K HN 0.386 nan 8.250 nan 0.000 0.440 32 H N 0.420 119.538 119.070 0.080 0.000 2.353 32 H HA -0.097 4.484 4.556 0.041 0.000 0.300 32 H C 1.867 177.283 175.328 0.148 0.000 1.090 32 H CA 1.942 58.051 56.048 0.102 0.000 1.327 32 H CB -0.038 29.784 29.762 0.100 0.000 1.383 32 H HN 0.204 nan 8.280 nan 0.000 0.508 33 L N 0.599 121.924 121.223 0.170 0.000 2.042 33 L HA -0.203 4.162 4.340 0.042 0.000 0.210 33 L C 2.878 179.805 176.870 0.095 0.000 1.076 33 L CA 1.512 56.455 54.840 0.172 0.000 0.749 33 L CB -0.308 41.932 42.059 0.303 0.000 0.893 33 L HN 0.238 nan 8.230 nan 0.000 0.432 34 K N 0.161 120.572 120.400 0.017 0.000 2.026 34 K HA -0.163 4.182 4.320 0.042 0.000 0.208 34 K C 1.732 178.327 176.600 -0.009 0.000 1.048 34 K CA 1.866 58.109 56.287 -0.073 0.000 0.929 34 K CB -0.258 32.192 32.500 -0.083 0.000 0.713 34 K HN 0.357 nan 8.250 nan 0.000 0.439 35 N N 0.388 119.080 118.700 -0.014 0.000 2.457 35 N HA -0.031 4.734 4.740 0.042 0.000 0.180 35 N C 0.460 175.959 175.510 -0.019 0.000 1.050 35 N CA 0.462 53.506 53.050 -0.010 0.000 0.906 35 N CB 0.240 38.724 38.487 -0.006 0.000 0.968 35 N HN 0.167 nan 8.380 nan 0.000 0.445 36 N N -0.362 118.300 118.700 -0.063 0.000 2.291 36 N HA 0.039 4.804 4.740 0.042 0.000 0.244 36 N C 0.182 175.735 175.510 0.071 0.000 1.216 36 N CA -0.141 52.875 53.050 -0.057 0.000 0.879 36 N CB 0.306 38.642 38.487 -0.251 0.000 1.167 36 N HN 0.092 nan 8.380 nan 0.000 0.515 37 F N 3.013 122.933 119.950 -0.050 0.000 2.065 37 F HA -0.156 4.396 4.527 0.042 0.000 0.298 37 F C 1.919 177.721 175.800 0.003 0.000 1.112 37 F CA 1.688 59.676 58.000 -0.020 0.000 1.212 37 F CB -0.148 38.837 39.000 -0.026 0.000 0.975 37 F HN 0.078 nan 8.300 nan 0.000 0.476 38 N N -0.764 117.928 118.700 -0.013 0.000 2.207 38 N HA -0.148 4.617 4.740 0.042 0.000 0.182 38 N C 2.152 177.652 175.510 -0.018 0.000 1.020 38 N CA 1.254 54.246 53.050 -0.096 0.000 0.858 38 N CB -0.615 37.846 38.487 -0.044 0.000 0.991 38 N HN 0.302 nan 8.380 nan 0.000 0.427 39 S N 1.496 117.201 115.700 0.009 0.000 2.359 39 S HA -0.050 4.445 4.470 0.042 0.000 0.224 39 S C 2.118 176.729 174.600 0.018 0.000 1.035 39 S CA 0.833 59.043 58.200 0.016 0.000 1.018 39 S CB -0.264 62.950 63.200 0.024 0.000 0.876 39 S HN 0.186 nan 8.310 nan 0.000 0.448 40 L N 0.256 121.497 121.223 0.030 0.000 2.017 40 L HA -0.093 4.272 4.340 0.042 0.000 0.208 40 L C 2.592 179.463 176.870 0.001 0.000 1.073 40 L CA 1.983 56.849 54.840 0.044 0.000 0.745 40 L CB -0.815 41.298 42.059 0.090 0.000 0.894 40 L HN 0.495 nan 8.230 nan 0.000 0.432 41 H N 0.340 119.325 119.070 -0.141 0.000 2.319 41 H HA -0.176 4.405 4.556 0.042 0.000 0.299 41 H C 2.051 177.300 175.328 -0.131 0.000 1.092 41 H CA 2.387 58.325 56.048 -0.184 0.000 1.302 41 H CB -0.049 29.522 29.762 -0.318 0.000 1.373 41 H HN 0.338 nan 8.280 nan 0.000 0.497 42 N N -0.378 118.289 118.700 -0.055 0.000 2.120 42 N HA -0.166 4.600 4.740 0.042 0.000 0.188 42 N C 1.903 177.339 175.510 -0.124 0.000 1.024 42 N CA 1.061 54.059 53.050 -0.088 0.000 0.852 42 N CB -0.050 38.429 38.487 -0.014 0.000 1.003 42 N HN 0.556 nan 8.380 nan 0.000 0.424 43 Q N 0.575 120.321 119.800 -0.089 0.000 2.084 43 Q HA -0.085 4.280 4.340 0.042 0.000 0.202 43 Q C 2.048 177.956 176.000 -0.152 0.000 0.978 43 Q CA 1.243 56.993 55.803 -0.088 0.000 0.844 43 Q CB -0.066 28.653 28.738 -0.032 0.000 0.898 43 Q HN 0.441 nan 8.270 nan 0.000 0.426 44 M N 0.458 119.958 119.600 -0.168 0.000 2.086 44 M HA -0.193 4.312 4.480 0.042 0.000 0.261 44 M C 2.252 178.377 176.300 -0.292 0.000 1.067 44 M CA 1.640 56.816 55.300 -0.208 0.000 1.116 44 M CB -0.302 32.222 32.600 -0.127 0.000 1.348 44 M HN 0.169 nan 8.290 nan 0.000 0.407 45 R N 0.503 120.821 120.500 -0.303 0.000 2.237 45 R HA -0.099 4.266 4.340 0.042 0.000 0.219 45 R C 1.360 177.538 176.300 -0.203 0.000 1.080 45 R CA 1.238 57.181 56.100 -0.262 0.000 0.995 45 R CB -0.367 29.741 30.300 -0.320 0.000 0.875 45 R HN 0.305 nan 8.270 nan 0.000 0.462 46 K N 0.218 120.495 120.400 -0.205 0.000 2.400 46 K HA 0.183 4.528 4.320 0.042 0.000 0.194 46 K C 0.369 176.853 176.600 -0.194 0.000 1.033 46 K CA 0.165 56.356 56.287 -0.161 0.000 1.021 46 K CB 0.221 32.648 32.500 -0.122 0.000 0.808 46 K HN 0.146 nan 8.250 nan 0.000 0.505 47 M N 2.109 121.510 119.600 -0.331 0.000 2.242 47 M HA 0.149 4.654 4.480 0.042 0.000 0.344 47 M C -2.012 174.125 176.300 -0.271 0.000 1.140 47 M CA -1.936 53.121 55.300 -0.404 0.000 1.160 47 M CB 0.387 32.502 32.600 -0.808 0.000 1.491 47 M HN -0.114 nan 8.290 nan 0.000 0.459 48 P HA 0.136 nan 4.420 nan 0.000 0.272 48 P C -0.817 176.502 177.300 0.032 0.000 1.240 48 P CA -0.542 62.532 63.100 -0.044 0.000 0.791 48 P CB 0.180 31.864 31.700 -0.026 0.000 0.978 49 V N -1.047 118.839 119.914 -0.046 0.000 2.694 49 V HA 0.070 4.215 4.120 0.042 0.000 0.306 49 V C 0.382 176.265 176.094 -0.351 0.000 1.054 49 V CA -0.161 62.051 62.300 -0.147 0.000 1.161 49 V CB -0.842 30.851 31.823 -0.217 0.000 0.916 49 V HN 0.480 nan 8.190 nan 0.000 0.490 50 S N 4.254 119.734 115.700 -0.367 0.000 2.565 50 S HA 0.333 4.828 4.470 0.042 0.000 0.276 50 S C -0.136 173.977 174.600 -0.812 0.000 1.326 50 S CA -0.325 57.531 58.200 -0.573 0.000 1.045 50 S CB -0.071 62.746 63.200 -0.639 0.000 0.918 50 S HN 0.894 nan 8.310 nan 0.000 0.505 51 H N 1.838 120.585 119.070 -0.538 0.000 2.481 51 H HA 0.368 4.950 4.556 0.042 0.000 0.333 51 H C -1.134 173.856 175.328 -0.563 0.000 1.066 51 H CA -0.484 55.322 56.048 -0.403 0.000 1.209 51 H CB 0.784 30.441 29.762 -0.175 0.000 1.445 51 H HN 0.463 nan 8.280 nan 0.000 0.488 52 F N 1.761 121.798 119.950 0.146 0.000 2.427 52 F HA 0.223 4.776 4.527 0.043 0.000 0.348 52 F C 0.810 176.671 175.800 0.101 0.000 1.125 52 F CA -0.882 57.191 58.000 0.121 0.000 0.989 52 F CB 1.440 40.526 39.000 0.143 0.000 1.165 52 F HN 0.232 nan 8.300 nan 0.000 0.442 53 K N 4.126 124.663 120.400 0.228 0.000 2.363 53 K HA 0.123 4.468 4.320 0.042 0.000 0.289 53 K C -0.192 176.512 176.600 0.174 0.000 1.063 53 K CA -0.084 56.297 56.287 0.157 0.000 0.967 53 K CB 0.391 32.960 32.500 0.114 0.000 0.987 53 K HN 0.674 nan 8.250 nan 0.000 0.473 54 E N 2.181 122.462 120.200 0.136 0.000 2.354 54 E HA 0.154 4.529 4.350 0.042 0.000 0.269 54 E C -0.431 176.230 176.600 0.102 0.000 1.036 54 E CA -0.566 55.902 56.400 0.113 0.000 0.876 54 E CB 1.227 30.963 29.700 0.061 0.000 1.009 54 E HN 0.657 nan 8.360 nan 0.000 0.416 55 A N 3.277 126.171 122.820 0.122 0.000 2.371 55 A HA 0.238 4.583 4.320 0.042 0.000 0.257 55 A C 0.480 178.100 177.584 0.059 0.000 1.089 55 A CA -0.190 51.915 52.037 0.114 0.000 0.794 55 A CB 0.370 19.477 19.000 0.179 0.000 1.029 55 A HN 0.764 nan 8.150 nan 0.000 0.488 56 L N 0.048 121.293 121.223 0.036 0.000 2.577 56 L HA 0.144 4.509 4.340 0.042 0.000 0.225 56 L C 0.430 177.292 176.870 -0.012 0.000 1.053 56 L CA 0.179 55.026 54.840 0.011 0.000 0.866 56 L CB 0.198 42.266 42.059 0.015 0.000 1.132 56 L HN 0.712 nan 8.230 nan 0.000 0.486 57 D N 1.821 122.212 120.400 -0.016 0.000 2.608 57 D HA 0.230 4.895 4.640 0.042 0.000 0.224 57 D C -0.450 175.782 176.300 -0.114 0.000 1.123 57 D CA 0.217 54.193 54.000 -0.040 0.000 1.030 57 D CB -0.037 40.754 40.800 -0.016 0.000 1.093 57 D HN -0.026 nan 8.370 nan 0.000 0.497 58 V N 0.249 120.076 119.914 -0.145 0.000 3.040 58 V HA 0.758 4.903 4.120 0.042 0.000 0.312 58 V C -2.505 173.502 176.094 -0.144 0.000 1.115 58 V CA -1.864 60.251 62.300 -0.309 0.000 0.998 58 V CB 1.564 33.153 31.823 -0.390 0.000 1.042 58 V HN 0.069 nan 8.190 nan 0.000 0.433 59 P HA 0.296 nan 4.420 nan 0.000 0.274 59 P C -0.971 176.486 177.300 0.261 0.000 1.237 59 P CA 0.120 63.259 63.100 0.066 0.000 0.793 59 P CB 0.639 32.390 31.700 0.084 0.000 0.977 60 D N 0.254 120.788 120.400 0.223 0.000 2.447 60 D HA -0.052 4.613 4.640 0.042 0.000 0.265 60 D C 1.133 177.628 176.300 0.325 0.000 1.250 60 D CA -0.402 53.804 54.000 0.343 0.000 1.046 60 D CB -0.240 40.683 40.800 0.206 0.000 1.095 60 D HN 0.353 nan 8.370 nan 0.000 0.555 61 Y N -0.219 120.192 120.300 0.185 0.000 2.181 61 Y HA -0.191 4.383 4.550 0.039 0.000 0.288 61 Y C 2.673 178.476 175.900 -0.161 0.000 1.146 61 Y CA 2.228 60.214 58.100 -0.190 0.000 1.164 61 Y CB -0.485 37.918 38.460 -0.094 0.000 0.982 61 Y HN 0.381 nan 8.280 nan 0.000 0.515 62 S N -0.391 115.248 115.700 -0.102 0.000 2.359 62 S HA -0.174 4.322 4.470 0.042 0.000 0.224 62 S C 2.309 176.797 174.600 -0.187 0.000 1.035 62 S CA 1.587 59.693 58.200 -0.158 0.000 1.018 62 S CB -1.152 62.032 63.200 -0.026 0.000 0.876 62 S HN 0.708 nan 8.310 nan 0.000 0.448 63 G N 0.863 109.600 108.800 -0.105 0.000 2.422 63 G HA2 -0.219 3.767 3.960 0.042 0.000 0.218 63 G HA3 -0.219 3.767 3.960 0.042 0.000 0.218 63 G C 1.393 176.215 174.900 -0.130 0.000 1.146 63 G CA 1.218 46.269 45.100 -0.082 0.000 0.769 63 G HN 0.513 nan 8.290 nan 0.000 0.547 64 M N 0.630 120.107 119.600 -0.204 0.000 2.080 64 M HA 0.003 4.508 4.480 0.042 0.000 0.260 64 M C 2.501 178.608 176.300 -0.321 0.000 1.068 64 M CA 1.362 56.502 55.300 -0.266 0.000 1.109 64 M CB -0.314 31.959 32.600 -0.545 0.000 1.342 64 M HN 0.128 nan 8.290 nan 0.000 0.405 65 R N -0.602 119.619 120.500 -0.465 0.000 2.193 65 R HA -0.131 4.235 4.340 0.042 0.000 0.229 65 R C 1.426 177.610 176.300 -0.194 0.000 1.110 65 R CA 1.232 57.113 56.100 -0.365 0.000 0.988 65 R CB -0.312 29.733 30.300 -0.424 0.000 0.871 65 R HN 0.609 nan 8.270 nan 0.000 0.458 66 Q N -0.559 119.148 119.800 -0.155 0.000 2.246 66 Q HA 0.138 4.503 4.340 0.042 0.000 0.202 66 Q C 1.189 177.155 176.000 -0.057 0.000 0.883 66 Q CA -0.119 55.633 55.803 -0.086 0.000 0.952 66 Q CB 0.872 29.567 28.738 -0.071 0.000 1.078 66 Q HN 0.131 nan 8.270 nan 0.000 0.493 67 S N 0.335 115.996 115.700 -0.066 0.000 2.399 67 S HA -0.104 4.391 4.470 0.042 0.000 0.231 67 S C 1.430 176.035 174.600 0.007 0.000 1.022 67 S CA 0.782 58.957 58.200 -0.042 0.000 0.983 67 S CB -0.445 62.729 63.200 -0.044 0.000 0.803 67 S HN 0.760 nan 8.310 nan 0.000 0.480 68 G N 1.221 110.036 108.800 0.025 0.000 2.634 68 G HA2 -0.367 3.618 3.960 0.042 0.000 0.309 68 G HA3 -0.367 3.618 3.960 0.042 0.000 0.309 68 G C 0.594 175.520 174.900 0.043 0.000 1.265 68 G CA 0.712 45.852 45.100 0.066 0.000 0.998 68 G HN 0.368 nan 8.290 nan 0.000 0.551 69 F N -0.346 119.495 119.950 -0.180 0.000 2.146 69 F HA 0.431 4.986 4.527 0.047 0.000 0.298 69 F C 1.175 176.993 175.800 0.029 0.000 1.096 69 F CA 2.275 60.035 58.000 -0.399 0.000 1.275 69 F CB 0.074 38.871 39.000 -0.339 0.000 1.008 69 F HN 0.352 nan 8.300 nan 0.000 0.480 70 F N -0.674 119.341 119.950 0.108 0.000 2.623 70 F HA 0.599 5.151 4.527 0.040 0.000 0.323 70 F C -0.949 174.892 175.800 0.068 0.000 1.158 70 F CA -0.949 57.105 58.000 0.090 0.000 1.030 70 F CB 0.718 39.773 39.000 0.091 0.000 1.280 70 F HN -0.160 nan 8.300 nan 0.000 0.474 71 A N 6.289 128.659 122.820 -0.751 0.000 2.594 71 A HA 0.906 5.251 4.320 0.042 0.000 0.291 71 A C -1.888 175.197 177.584 -0.832 0.000 1.105 71 A CA -0.800 50.832 52.037 -0.676 0.000 0.694 71 A CB 2.133 20.982 19.000 -0.252 0.000 1.291 71 A HN 0.966 nan 8.150 nan 0.000 0.410 72 M N 1.022 120.338 119.600 -0.473 0.000 2.371 72 M HA 0.629 5.134 4.480 0.042 0.000 0.287 72 M C -1.292 174.971 176.300 -0.062 0.000 1.149 72 M CA -0.099 55.073 55.300 -0.214 0.000 0.929 72 M CB 2.107 34.628 32.600 -0.131 0.000 1.683 72 M HN 0.930 nan 8.290 nan 0.000 0.470 73 S N 3.504 119.231 115.700 0.046 0.000 2.672 73 S HA 0.383 4.879 4.470 0.042 0.000 0.291 73 S C -0.793 173.937 174.600 0.218 0.000 1.145 73 S CA -0.253 57.935 58.200 -0.021 0.000 1.013 73 S CB 1.124 64.091 63.200 -0.389 0.000 1.017 73 S HN 0.869 nan 8.310 nan 0.000 0.487 74 Q N 2.582 122.492 119.800 0.182 0.000 2.453 74 Q HA -0.220 4.145 4.340 0.042 0.000 0.294 74 Q C 1.001 177.209 176.000 0.346 0.000 1.295 74 Q CA 1.402 57.379 55.803 0.291 0.000 0.853 74 Q CB -2.108 26.865 28.738 0.392 0.000 1.193 74 Q HN 1.879 nan 8.270 nan 0.000 0.461 75 G N -1.339 107.594 108.800 0.221 0.000 2.205 75 G HA2 -0.341 3.644 3.960 0.042 0.000 0.261 75 G HA3 -0.341 3.644 3.960 0.042 0.000 0.261 75 G C -0.103 174.821 174.900 0.040 0.000 0.980 75 G CA 0.236 45.396 45.100 0.100 0.000 0.632 75 G HN 0.332 nan 8.290 nan 0.000 0.533 76 F N 1.830 121.904 119.950 0.206 0.000 2.404 76 F HA 0.486 5.037 4.527 0.040 0.000 0.358 76 F C 0.882 176.742 175.800 0.102 0.000 1.120 76 F CA -0.366 57.743 58.000 0.183 0.000 1.144 76 F CB 1.287 40.476 39.000 0.315 0.000 1.133 76 F HN 0.173 nan 8.300 nan 0.000 0.495 77 Q N 4.549 124.454 119.800 0.176 0.000 2.313 77 Q HA 0.426 4.791 4.340 0.042 0.000 0.266 77 Q C -1.313 174.718 176.000 0.052 0.000 0.989 77 Q CA -0.234 55.619 55.803 0.083 0.000 0.890 77 Q CB 0.726 29.563 28.738 0.164 0.000 1.200 77 Q HN 0.666 nan 8.270 nan 0.000 0.396 78 L N 4.032 125.223 121.223 -0.053 0.000 2.346 78 L HA 0.569 4.934 4.340 0.042 0.000 0.276 78 L C -0.764 176.105 176.870 -0.002 0.000 1.006 78 L CA -0.937 53.888 54.840 -0.025 0.000 0.817 78 L CB 1.849 43.898 42.059 -0.017 0.000 1.272 78 L HN 0.798 nan 8.230 nan 0.000 0.421 79 N N 0.578 119.313 118.700 0.059 0.000 2.308 79 N HA 0.247 5.012 4.740 0.042 0.000 0.283 79 N C -1.356 174.223 175.510 0.115 0.000 1.105 79 N CA -0.837 52.291 53.050 0.130 0.000 0.840 79 N CB 1.703 40.326 38.487 0.228 0.000 1.633 79 N HN 0.607 nan 8.380 nan 0.000 0.476 80 N N 0.466 119.226 118.700 0.100 0.000 2.610 80 N HA 0.085 4.850 4.740 0.042 0.000 0.307 80 N C -0.765 174.770 175.510 0.042 0.000 1.813 80 N CA -0.209 52.864 53.050 0.037 0.000 0.901 80 N CB 0.075 38.541 38.487 -0.036 0.000 1.354 80 N HN 0.866 nan 8.380 nan 0.000 0.491 81 H N -2.659 116.339 119.070 -0.120 0.000 3.052 81 H HA 0.385 4.970 4.556 0.048 0.000 0.257 81 H C 0.618 175.784 175.328 -0.271 0.000 1.193 81 H CA -0.566 55.342 56.048 -0.233 0.000 1.072 81 H CB 0.063 29.585 29.762 -0.400 0.000 1.685 81 H HN 0.090 nan 8.280 nan 0.000 0.630 82 G N 0.037 108.573 108.800 -0.440 0.000 2.621 82 G HA2 0.105 4.090 3.960 0.042 0.000 0.271 82 G HA3 0.105 4.090 3.960 0.042 0.000 0.271 82 G C -0.715 174.032 174.900 -0.256 0.000 1.236 82 G CA -0.779 44.113 45.100 -0.347 0.000 0.958 82 G HN 0.397 nan 8.290 nan 0.000 0.512 83 Y N 1.138 121.378 120.300 -0.100 0.000 3.040 83 Y HA 0.275 4.847 4.550 0.037 0.000 0.392 83 Y C 0.263 176.166 175.900 0.005 0.000 1.105 83 Y CA -0.001 58.074 58.100 -0.043 0.000 1.950 83 Y CB -0.580 37.856 38.460 -0.039 0.000 2.014 83 Y HN 0.645 nan 8.280 nan 0.000 0.433 84 D N -3.445 117.002 120.400 0.078 0.000 2.779 84 D HA 0.198 4.863 4.640 0.042 0.000 0.331 84 D C -0.142 176.087 176.300 -0.118 0.000 1.331 84 D CA -0.694 53.348 54.000 0.070 0.000 0.866 84 D CB 0.521 41.517 40.800 0.326 0.000 1.409 84 D HN -0.143 nan 8.370 nan 0.000 0.486 85 V N -2.309 117.328 119.914 -0.463 0.000 3.421 85 V HA 0.489 4.635 4.120 0.042 0.000 0.316 85 V C -0.563 175.106 176.094 -0.709 0.000 1.347 85 V CA 0.003 61.939 62.300 -0.606 0.000 1.183 85 V CB -1.613 29.828 31.823 -0.637 0.000 1.092 85 V HN 0.312 nan 8.190 nan 0.000 0.433 86 F N -0.094 119.789 119.950 -0.111 0.000 2.538 86 F HA 0.738 5.277 4.527 0.019 0.000 0.325 86 F C -0.001 175.588 175.800 -0.351 0.000 1.066 86 F CA -1.554 56.286 58.000 -0.266 0.000 0.946 86 F CB 1.494 40.243 39.000 -0.419 0.000 1.199 86 F HN -0.185 nan 8.300 nan 0.000 0.473 87 I N 2.742 123.238 120.570 -0.123 0.000 2.315 87 I HA 0.227 4.422 4.170 0.042 0.000 0.291 87 I C -0.187 175.779 176.117 -0.252 0.000 1.006 87 I CA -0.296 60.914 61.300 -0.150 0.000 1.265 87 I CB 0.390 38.308 38.000 -0.136 0.000 1.387 87 I HN 0.441 nan 8.210 nan 0.000 0.475 88 H N 5.207 124.249 119.070 -0.046 0.000 2.458 88 H HA 0.718 5.295 4.556 0.035 0.000 0.330 88 H C -0.480 174.704 175.328 -0.240 0.000 1.111 88 H CA -0.780 55.203 56.048 -0.108 0.000 1.245 88 H CB 1.909 31.632 29.762 -0.065 0.000 1.456 88 H HN 0.668 nan 8.280 nan 0.000 0.488 89 A N 3.836 126.447 122.820 -0.349 0.000 2.343 89 A HA 0.502 4.847 4.320 0.042 0.000 0.308 89 A C -0.285 177.187 177.584 -0.188 0.000 1.092 89 A CA -0.771 50.965 52.037 -0.502 0.000 0.751 89 A CB 1.395 19.436 19.000 -1.598 0.000 1.203 89 A HN 0.676 nan 8.150 nan 0.000 0.452 90 R N 2.867 123.399 120.500 0.053 0.000 2.510 90 R HA 0.389 4.754 4.340 0.042 0.000 0.294 90 R C -1.428 174.870 176.300 -0.004 0.000 1.056 90 R CA -0.424 55.713 56.100 0.061 0.000 0.918 90 R CB 1.350 31.649 30.300 -0.001 0.000 1.187 90 R HN 0.934 nan 8.270 nan 0.000 0.437 91 R N 2.622 122.996 120.500 -0.210 0.000 2.474 91 R HA 0.156 4.521 4.340 0.042 0.000 0.295 91 R C -0.667 175.519 176.300 -0.189 0.000 0.980 91 R CA -0.520 55.324 56.100 -0.425 0.000 0.934 91 R CB 1.107 30.767 30.300 -1.067 0.000 1.101 91 R HN 0.608 nan 8.270 nan 0.000 0.469 92 E N 1.703 121.827 120.200 -0.125 0.000 2.558 92 E HA -0.032 4.344 4.350 0.042 0.000 0.255 92 E C -0.949 175.615 176.600 -0.060 0.000 0.968 92 E CA 0.728 57.089 56.400 -0.065 0.000 0.939 92 E CB 0.577 30.253 29.700 -0.040 0.000 0.921 92 E HN 0.491 nan 8.360 nan 0.000 0.477 93 S N 5.276 120.954 115.700 -0.036 0.000 2.592 93 S HA 0.279 4.774 4.470 0.042 0.000 0.271 93 S C -2.207 172.383 174.600 -0.018 0.000 1.326 93 S CA -1.121 57.068 58.200 -0.019 0.000 1.024 93 S CB 0.564 63.756 63.200 -0.013 0.000 0.921 93 S HN 0.508 nan 8.310 nan 0.000 0.527 94 P HA 0.267 nan 4.420 nan 0.000 0.262 94 P C -0.045 177.242 177.300 -0.021 0.000 1.199 94 P CA 0.228 63.321 63.100 -0.013 0.000 0.763 94 P CB -0.116 31.578 31.700 -0.010 0.000 0.790 99 K N -0.349 120.010 120.400 -0.070 0.000 2.237 99 K HA 0.630 4.975 4.320 0.042 0.000 0.270 99 K C 0.006 176.620 176.600 0.024 0.000 1.015 99 K CA -0.615 55.665 56.287 -0.012 0.000 0.949 99 K CB 0.535 33.025 32.500 -0.017 0.000 0.976 99 K HN 1.356 nan 8.250 nan 0.000 0.472 100 F N 2.041 121.953 119.950 -0.064 0.000 2.612 100 F HA 0.306 4.855 4.527 0.036 0.000 0.389 100 F C 1.168 176.944 175.800 -0.039 0.000 1.055 100 F CA 0.279 58.255 58.000 -0.041 0.000 1.232 100 F CB 0.301 39.284 39.000 -0.029 0.000 1.044 100 F HN 0.559 nan 8.300 nan 0.000 0.560 101 A N 4.454 126.912 122.820 -0.603 0.000 2.500 101 A HA 0.504 4.849 4.320 0.042 0.000 0.267 101 A C 1.503 178.667 177.584 -0.700 0.000 1.290 101 A CA 0.368 52.104 52.037 -0.501 0.000 0.928 101 A CB -0.843 18.009 19.000 -0.247 0.000 1.066 101 A HN 1.768 nan 8.150 nan 0.000 0.516 102 G N -0.361 107.517 108.800 -1.536 0.000 2.258 102 G HA2 -0.209 3.777 3.960 0.042 0.000 0.233 102 G HA3 -0.209 3.777 3.960 0.042 0.000 0.233 102 G C -0.205 174.368 174.900 -0.546 0.000 1.006 102 G CA 0.082 44.600 45.100 -0.969 0.000 0.620 102 G HN 0.477 nan 8.290 nan 0.000 0.511 103 D N 2.093 122.198 120.400 -0.492 0.000 2.371 103 D HA 0.467 5.132 4.640 0.042 0.000 0.256 103 D C 0.660 176.856 176.300 -0.174 0.000 1.193 103 D CA 0.951 54.721 54.000 -0.383 0.000 0.881 103 D CB 0.939 41.207 40.800 -0.886 0.000 1.143 103 D HN 0.830 nan 8.370 nan 0.000 0.473 104 K N 0.663 120.873 120.400 -0.316 0.000 2.556 104 K HA 0.545 4.890 4.320 0.042 0.000 0.274 104 K C -1.512 174.786 176.600 -0.503 0.000 0.966 104 K CA -0.859 55.247 56.287 -0.302 0.000 0.865 104 K CB 1.178 33.575 32.500 -0.171 0.000 1.444 104 K HN 0.009 nan 8.250 nan 0.000 0.433 105 F N 0.616 120.537 119.950 -0.047 0.000 2.492 105 F HA 0.419 4.972 4.527 0.044 0.000 0.327 105 F C 0.068 175.726 175.800 -0.237 0.000 1.079 105 F CA -0.590 57.395 58.000 -0.024 0.000 0.967 105 F CB 1.713 40.734 39.000 0.035 0.000 1.169 105 F HN 0.528 nan 8.300 nan 0.000 0.472 106 H N 1.609 120.831 119.070 0.253 0.000 2.567 106 H HA 0.681 5.260 4.556 0.037 0.000 0.345 106 H C -0.754 174.661 175.328 0.144 0.000 1.169 106 H CA -0.742 55.407 56.048 0.168 0.000 1.227 106 H CB 1.748 31.596 29.762 0.142 0.000 1.607 106 H HN 0.393 nan 8.280 nan 0.000 0.534 107 I N 1.450 122.187 120.570 0.278 0.000 2.418 107 I HA 0.245 4.440 4.170 0.042 0.000 0.287 107 I C -0.546 175.713 176.117 0.236 0.000 1.008 107 I CA -0.416 60.957 61.300 0.122 0.000 1.104 107 I CB 1.701 39.577 38.000 -0.208 0.000 1.264 107 I HN 0.445 nan 8.210 nan 0.000 0.438 108 S N 5.776 121.585 115.700 0.181 0.000 2.456 108 S HA 0.654 5.150 4.470 0.042 0.000 0.316 108 S C -0.218 174.503 174.600 0.202 0.000 1.089 108 S CA -0.684 57.619 58.200 0.173 0.000 1.101 108 S CB 1.681 64.945 63.200 0.107 0.000 0.995 108 S HN 0.476 nan 8.310 nan 0.000 0.468 109 V N 1.432 121.461 119.914 0.190 0.000 3.074 109 V HA 0.710 4.856 4.120 0.042 0.000 0.314 109 V C -0.278 175.883 176.094 0.111 0.000 1.117 109 V CA -1.451 60.956 62.300 0.178 0.000 1.014 109 V CB 1.275 33.178 31.823 0.134 0.000 1.057 109 V HN 0.653 nan 8.190 nan 0.000 0.438 110 L N 2.374 123.651 121.223 0.091 0.000 2.601 110 L HA 0.249 4.614 4.340 0.042 0.000 0.277 110 L C 2.019 178.909 176.870 0.034 0.000 1.219 110 L CA 1.001 55.873 54.840 0.053 0.000 0.915 110 L CB -0.079 42.006 42.059 0.044 0.000 1.160 110 L HN 0.940 nan 8.230 nan 0.000 0.494 111 R N 2.607 123.120 120.500 0.021 0.000 2.133 111 R HA -0.255 4.111 4.340 0.042 0.000 0.245 111 R C 1.099 177.389 176.300 -0.018 0.000 1.137 111 R CA 2.767 58.867 56.100 0.001 0.000 0.947 111 R CB -0.209 30.091 30.300 -0.001 0.000 0.865 111 R HN 0.933 nan 8.270 nan 0.000 0.437 112 D N -0.296 120.100 120.400 -0.008 0.000 2.218 112 D HA -0.158 4.507 4.640 0.042 0.000 0.204 112 D C 1.357 177.644 176.300 -0.022 0.000 0.976 112 D CA 1.323 55.315 54.000 -0.013 0.000 0.853 112 D CB 0.019 40.818 40.800 -0.001 0.000 0.939 112 D HN 0.383 nan 8.370 nan 0.000 0.481 113 M N 0.015 119.607 119.600 -0.014 0.000 2.453 113 M HA 0.102 4.607 4.480 0.042 0.000 0.239 113 M C 1.193 177.477 176.300 -0.027 0.000 1.151 113 M CA -0.071 55.222 55.300 -0.012 0.000 0.989 113 M CB 0.869 33.473 32.600 0.008 0.000 1.548 113 M HN -0.093 nan 8.290 nan 0.000 0.479 114 V N 1.581 121.447 119.914 -0.079 0.000 2.282 114 V HA -0.190 3.955 4.120 0.042 0.000 0.249 114 V C -0.530 175.407 176.094 -0.262 0.000 1.057 114 V CA 2.146 64.350 62.300 -0.161 0.000 1.032 114 V CB -1.707 29.924 31.823 -0.319 0.000 0.645 114 V HN 0.321 nan 8.190 nan 0.000 0.447 115 P HA -0.158 nan 4.420 nan 0.000 0.215 115 P C 1.620 178.966 177.300 0.078 0.000 1.153 115 P CA 1.317 64.316 63.100 -0.169 0.000 0.853 115 P CB -0.044 31.643 31.700 -0.021 0.000 0.788 116 Q N -0.540 119.281 119.800 0.036 0.000 2.123 116 Q HA -0.020 4.345 4.340 0.042 0.000 0.199 116 Q C 2.268 178.287 176.000 0.032 0.000 0.966 116 Q CA 1.691 57.520 55.803 0.043 0.000 0.845 116 Q CB -1.253 27.491 28.738 0.010 0.000 0.907 116 Q HN 0.154 nan 8.270 nan 0.000 0.439 117 A N 0.320 123.161 122.820 0.034 0.000 1.877 117 A HA -0.184 4.161 4.320 0.042 0.000 0.216 117 A C 1.954 179.584 177.584 0.076 0.000 1.186 117 A CA 1.303 53.338 52.037 -0.002 0.000 0.620 117 A CB -0.885 18.140 19.000 0.041 0.000 0.822 117 A HN 0.454 nan 8.150 nan 0.000 0.443 118 F N 0.596 120.653 119.950 0.178 0.000 2.126 118 F HA -0.232 4.320 4.527 0.042 0.000 0.299 118 F C 2.472 178.364 175.800 0.154 0.000 1.096 118 F CA 2.365 60.542 58.000 0.295 0.000 1.255 118 F CB -0.371 38.827 39.000 0.330 0.000 0.997 118 F HN 0.403 nan 8.300 nan 0.000 0.479 119 Q N 0.241 120.130 119.800 0.148 0.000 2.084 119 Q HA -0.171 4.194 4.340 0.042 0.000 0.202 119 Q C 2.308 178.239 176.000 -0.115 0.000 0.978 119 Q CA 1.599 57.420 55.803 0.030 0.000 0.844 119 Q CB -0.421 28.396 28.738 0.130 0.000 0.898 119 Q HN 0.494 nan 8.270 nan 0.000 0.426 120 A N 0.543 123.292 122.820 -0.119 0.000 1.933 120 A HA -0.128 4.217 4.320 0.042 0.000 0.218 120 A C 1.878 179.305 177.584 -0.262 0.000 1.175 120 A CA 1.218 53.152 52.037 -0.171 0.000 0.628 120 A CB -0.459 18.434 19.000 -0.180 0.000 0.814 120 A HN 0.470 nan 8.150 nan 0.000 0.444 121 L N 0.268 121.276 121.223 -0.358 0.000 2.567 121 L HA -0.023 4.342 4.340 0.042 0.000 0.225 121 L C 2.621 179.206 176.870 -0.475 0.000 1.119 121 L CA 0.773 55.326 54.840 -0.478 0.000 0.871 121 L CB -0.205 41.471 42.059 -0.639 0.000 1.036 121 L HN 0.549 nan 8.230 nan 0.000 0.459 122 S N 0.209 115.646 115.700 -0.438 0.000 2.382 122 S HA -0.145 4.350 4.470 0.042 0.000 0.228 122 S C 2.119 176.705 174.600 -0.025 0.000 1.027 122 S CA 1.134 59.152 58.200 -0.303 0.000 0.991 122 S CB -0.975 62.062 63.200 -0.271 0.000 0.823 122 S HN 0.419 nan 8.310 nan 0.000 0.469 123 G N 1.900 110.658 108.800 -0.070 0.000 2.440 123 G HA2 -0.085 3.900 3.960 0.042 0.000 0.218 123 G HA3 -0.085 3.900 3.960 0.042 0.000 0.218 123 G C 1.459 176.366 174.900 0.010 0.000 1.154 123 G CA 1.060 46.160 45.100 0.000 0.000 0.767 123 G HN 0.518 nan 8.290 nan 0.000 0.552 124 L N -0.303 120.853 121.223 -0.112 0.000 2.095 124 L HA 0.140 4.505 4.340 0.042 0.000 0.204 124 L C 2.838 179.699 176.870 -0.016 0.000 1.080 124 L CA 0.330 55.114 54.840 -0.093 0.000 0.759 124 L CB -0.311 41.500 42.059 -0.413 0.000 0.914 124 L HN 0.145 nan 8.230 nan 0.000 0.439 125 L N -1.374 119.661 121.223 -0.312 0.000 2.191 125 L HA -0.172 4.194 4.340 0.042 0.000 0.212 125 L C 1.665 178.125 176.870 -0.683 0.000 1.103 125 L CA 1.215 55.647 54.840 -0.680 0.000 0.769 125 L CB -0.215 41.011 42.059 -1.390 0.000 0.908 125 L HN 0.198 nan 8.230 nan 0.000 0.438 126 F N -1.250 118.580 119.950 -0.200 0.000 2.664 126 F HA 0.146 4.699 4.527 0.043 0.000 0.303 126 F C 1.523 177.445 175.800 0.204 0.000 1.092 126 F CA -0.325 57.622 58.000 -0.088 0.000 1.305 126 F CB 0.032 39.049 39.000 0.029 0.000 1.054 126 F HN -0.172 nan 8.300 nan 0.000 0.565 127 S N 0.851 116.724 115.700 0.288 0.000 2.549 127 S HA -0.039 4.456 4.470 0.042 0.000 0.286 127 S C 1.471 176.278 174.600 0.344 0.000 1.314 127 S CA -0.252 58.124 58.200 0.293 0.000 1.062 127 S CB 0.547 63.905 63.200 0.263 0.000 0.865 127 S HN 0.451 nan 8.310 nan 0.000 0.498 128 E N 2.443 122.816 120.200 0.287 0.000 2.333 128 E HA -0.131 4.244 4.350 0.042 0.000 0.198 128 E C 0.458 177.183 176.600 0.207 0.000 1.007 128 E CA 0.922 57.462 56.400 0.232 0.000 0.845 128 E CB 0.066 29.870 29.700 0.173 0.000 0.766 128 E HN 0.671 nan 8.360 nan 0.000 0.507 129 D N 0.098 120.648 120.400 0.250 0.000 2.360 129 D HA -0.005 4.660 4.640 0.042 0.000 0.210 129 D C 0.540 177.037 176.300 0.328 0.000 1.047 129 D CA 0.157 54.327 54.000 0.283 0.000 0.854 129 D CB 0.309 41.299 40.800 0.317 0.000 0.936 129 D HN -0.091 nan 8.370 nan 0.000 0.514 130 S N 2.209 118.001 115.700 0.153 0.000 2.549 130 S HA 0.058 4.553 4.470 0.042 0.000 0.286 130 S C -1.392 173.098 174.600 -0.183 0.000 1.314 130 S CA -0.955 57.058 58.200 -0.312 0.000 1.062 130 S CB 1.216 64.164 63.200 -0.419 0.000 0.865 130 S HN -0.038 nan 8.310 nan 0.000 0.498 131 P HA 0.091 nan 4.420 nan 0.000 0.241 131 P C -0.308 177.054 177.300 0.104 0.000 1.191 131 P CA 0.218 63.310 63.100 -0.013 0.000 0.771 131 P CB 0.009 31.581 31.700 -0.215 0.000 0.929 132 V N 2.275 122.136 119.914 -0.088 0.000 2.334 132 V HA 0.141 4.286 4.120 0.042 0.000 0.267 132 V C 1.041 177.365 176.094 0.384 0.000 1.040 132 V CA 0.033 62.430 62.300 0.162 0.000 0.866 132 V CB 0.977 32.852 31.823 0.086 0.000 1.019 132 V HN -0.066 nan 8.190 nan 0.000 0.468 133 D N 3.033 123.648 120.400 0.358 0.000 2.333 133 D HA 0.059 4.725 4.640 0.042 0.000 0.208 133 D C 0.771 177.298 176.300 0.377 0.000 0.984 133 D CA 0.738 54.915 54.000 0.294 0.000 0.873 133 D CB 0.769 41.638 40.800 0.115 0.000 0.935 133 D HN 0.450 nan 8.370 nan 0.000 0.521 134 K N 0.855 121.505 120.400 0.418 0.000 2.541 134 K HA 0.273 4.618 4.320 0.042 0.000 0.250 134 K C -1.378 175.572 176.600 0.583 0.000 0.950 134 K CA -0.762 55.727 56.287 0.336 0.000 0.805 134 K CB 1.785 34.360 32.500 0.126 0.000 1.166 134 K HN -0.070 nan 8.250 nan 0.000 0.430 135 W N 1.553 123.054 121.300 0.335 0.000 3.042 135 W HA 0.810 5.494 4.660 0.040 0.000 0.342 135 W C -1.940 174.721 176.519 0.238 0.000 1.240 135 W CA -1.146 56.365 57.345 0.277 0.000 1.166 135 W CB 0.910 30.448 29.460 0.131 0.000 1.469 135 W HN 0.603 nan 8.180 nan 0.000 0.579 136 A N 1.157 124.252 122.820 0.458 0.000 2.572 136 A HA 0.727 5.072 4.320 0.042 0.000 0.295 136 A C -2.072 175.682 177.584 0.283 0.000 1.072 136 A CA -0.709 51.436 52.037 0.180 0.000 0.691 136 A CB 1.965 20.942 19.000 -0.037 0.000 1.291 136 A HN 1.062 nan 8.150 nan 0.000 0.404 137 V N 1.008 121.024 119.914 0.171 0.000 2.789 137 V HA 0.647 4.793 4.120 0.042 0.000 0.311 137 V C 0.063 176.222 176.094 0.108 0.000 1.073 137 V CA -0.238 62.080 62.300 0.031 0.000 0.921 137 V CB 2.148 33.936 31.823 -0.059 0.000 1.009 137 V HN 1.071 nan 8.190 nan 0.000 0.426 138 T N 4.312 118.932 114.554 0.110 0.000 2.934 138 T HA 0.031 4.406 4.350 0.042 0.000 0.306 138 T C -0.145 174.576 174.700 0.036 0.000 1.042 138 T CA 0.458 62.617 62.100 0.098 0.000 1.145 138 T CB 0.095 68.981 68.868 0.030 0.000 0.982 138 T HN 0.784 nan 8.240 nan 0.000 0.544 139 D N 3.708 124.076 120.400 -0.055 0.000 2.374 139 D HA 0.063 4.728 4.640 0.042 0.000 0.240 139 D C 1.156 177.447 176.300 -0.015 0.000 1.229 139 D CA -0.521 53.458 54.000 -0.036 0.000 0.895 139 D CB 0.476 41.200 40.800 -0.126 0.000 1.046 139 D HN 0.269 nan 8.370 nan 0.000 0.498 140 M N 2.243 121.901 119.600 0.098 0.000 2.346 140 M HA -0.104 4.401 4.480 0.042 0.000 0.263 140 M C 1.189 177.491 176.300 0.003 0.000 1.064 140 M CA 0.972 56.291 55.300 0.032 0.000 1.083 140 M CB -0.437 32.186 32.600 0.038 0.000 1.399 140 M HN 0.382 nan 8.290 nan 0.000 0.435 141 E N 0.293 120.493 120.200 0.001 0.000 2.435 141 E HA -0.014 4.361 4.350 0.042 0.000 0.195 141 E C 1.479 178.050 176.600 -0.048 0.000 1.029 141 E CA 0.523 56.910 56.400 -0.022 0.000 0.865 141 E CB -0.065 29.621 29.700 -0.024 0.000 0.833 141 E HN 0.534 nan 8.360 nan 0.000 0.510 142 K N 0.602 120.957 120.400 -0.075 0.000 2.393 142 K HA 0.094 4.440 4.320 0.042 0.000 0.193 142 K C 0.653 177.191 176.600 -0.104 0.000 1.026 142 K CA 0.104 56.331 56.287 -0.100 0.000 1.064 142 K CB 0.931 33.345 32.500 -0.143 0.000 0.833 142 K HN -0.038 nan 8.250 nan 0.000 0.521 143 V N -1.251 118.609 119.914 -0.090 0.000 2.823 143 V HA 0.429 4.574 4.120 0.042 0.000 0.312 143 V C 0.239 176.303 176.094 -0.049 0.000 1.072 143 V CA -1.523 60.728 62.300 -0.080 0.000 0.937 143 V CB 1.420 33.185 31.823 -0.097 0.000 1.013 143 V HN -0.064 nan 8.190 nan 0.000 0.430 144 V N 1.780 121.671 119.914 -0.038 0.000 2.843 144 V HA 0.228 4.373 4.120 0.042 0.000 0.305 144 V C 1.408 177.490 176.094 -0.020 0.000 1.065 144 V CA 0.265 62.551 62.300 -0.024 0.000 1.116 144 V CB 0.446 32.258 31.823 -0.018 0.000 0.968 144 V HN 0.983 nan 8.190 nan 0.000 0.487 145 Q N 1.626 121.417 119.800 -0.014 0.000 2.152 145 Q HA -0.147 4.218 4.340 0.042 0.000 0.206 145 Q C 1.841 177.837 176.000 -0.007 0.000 0.985 145 Q CA 2.146 57.943 55.803 -0.010 0.000 0.863 145 Q CB -0.306 28.428 28.738 -0.006 0.000 0.904 145 Q HN 0.861 nan 8.270 nan 0.000 0.422 146 Q N -0.539 119.258 119.800 -0.005 0.000 2.320 146 Q HA 0.299 4.664 4.340 0.042 0.000 0.201 146 Q C -0.191 175.809 176.000 0.000 0.000 0.910 146 Q CA 0.229 56.031 55.803 -0.000 0.000 0.946 146 Q CB 0.159 28.898 28.738 0.001 0.000 1.062 146 Q HN 0.301 nan 8.270 nan 0.000 0.503 147 A N 1.023 123.840 122.820 -0.005 0.000 2.425 147 A HA 0.079 4.424 4.320 0.042 0.000 0.242 147 A C 1.423 179.010 177.584 0.004 0.000 1.077 147 A CA -0.105 51.930 52.037 -0.004 0.000 0.781 147 A CB 0.357 19.347 19.000 -0.017 0.000 1.020 147 A HN 0.321 nan 8.150 nan 0.000 0.494 148 R N 0.672 121.179 120.500 0.011 0.000 2.096 148 R HA -0.174 4.191 4.340 0.042 0.000 0.240 148 R C 1.333 177.641 176.300 0.013 0.000 1.139 148 R CA 2.488 58.595 56.100 0.012 0.000 0.952 148 R CB -0.545 29.765 30.300 0.017 0.000 0.854 148 R HN 0.884 nan 8.270 nan 0.000 0.436 149 V N -1.542 118.392 119.914 0.034 0.000 3.646 149 V HA 0.130 4.275 4.120 0.042 0.000 0.277 149 V C 1.451 177.566 176.094 0.036 0.000 1.274 149 V CA 1.120 63.460 62.300 0.065 0.000 1.164 149 V CB 0.524 32.467 31.823 0.201 0.000 0.926 149 V HN 0.315 nan 8.190 nan 0.000 0.442 150 S N -0.012 115.694 115.700 0.010 0.000 2.506 150 S HA 0.247 4.743 4.470 0.042 0.000 0.230 150 S C 1.618 176.222 174.600 0.006 0.000 1.066 150 S CA 0.530 58.727 58.200 -0.004 0.000 0.940 150 S CB -0.115 63.076 63.200 -0.015 0.000 0.818 150 S HN 0.568 nan 8.310 nan 0.000 0.518 151 L N 0.989 122.219 121.223 0.011 0.000 2.313 151 L HA 0.319 4.684 4.340 0.042 0.000 0.214 151 L C 1.355 178.244 176.870 0.031 0.000 1.119 151 L CA 0.591 55.441 54.840 0.018 0.000 0.809 151 L CB -0.255 41.813 42.059 0.016 0.000 0.933 151 L HN 0.473 nan 8.230 nan 0.000 0.449 152 G N -3.228 105.592 108.800 0.034 0.000 2.634 152 G HA2 0.462 4.447 3.960 0.042 0.000 0.309 152 G HA3 0.462 4.447 3.960 0.042 0.000 0.309 152 G C -0.405 174.524 174.900 0.048 0.000 1.299 152 G CA -0.191 44.941 45.100 0.052 0.000 0.798 152 G HN -0.008 nan 8.290 nan 0.000 0.490 153 A N -1.149 121.706 122.820 0.058 0.000 2.665 153 A HA -0.210 4.135 4.320 0.042 0.000 0.301 153 A C 1.391 179.041 177.584 0.110 0.000 1.509 153 A CA 2.175 54.219 52.037 0.012 0.000 0.789 153 A CB -1.609 17.176 19.000 -0.358 0.000 1.024 153 A HN 0.796 nan 8.150 nan 0.000 0.460 154 Q N -1.563 118.343 119.800 0.176 0.000 2.435 154 Q HA 0.366 4.731 4.340 0.042 0.000 0.207 154 Q C 0.084 176.060 176.000 -0.040 0.000 0.956 154 Q CA 1.064 56.906 55.803 0.065 0.000 0.917 154 Q CB 0.191 28.907 28.738 -0.038 0.000 0.997 154 Q HN 0.845 nan 8.270 nan 0.000 0.497 155 F N -0.875 119.168 119.950 0.154 0.000 2.551 155 F HA 0.503 5.056 4.527 0.043 0.000 0.316 155 F C -0.149 175.750 175.800 0.165 0.000 1.089 155 F CA -1.139 56.958 58.000 0.162 0.000 0.915 155 F CB 2.267 41.314 39.000 0.079 0.000 1.186 155 F HN -0.409 nan 8.300 nan 0.000 0.456 156 T N 3.984 118.688 114.554 0.252 0.000 2.812 156 T HA 0.585 4.960 4.350 0.042 0.000 0.282 156 T C -0.708 173.913 174.700 -0.131 0.000 0.990 156 T CA -0.616 61.450 62.100 -0.056 0.000 0.960 156 T CB 1.016 69.683 68.868 -0.336 0.000 0.948 156 T HN 0.330 nan 8.240 nan 0.000 0.438 157 L N 3.716 124.860 121.223 -0.132 0.000 2.298 157 L HA 0.508 4.873 4.340 0.042 0.000 0.284 157 L C -0.984 175.859 176.870 -0.046 0.000 1.013 157 L CA -1.086 53.788 54.840 0.056 0.000 0.824 157 L CB 0.617 42.813 42.059 0.229 0.000 1.221 157 L HN 0.644 nan 8.230 nan 0.000 0.418 158 Y N 3.729 124.161 120.300 0.220 0.000 2.327 158 Y HA 0.424 4.995 4.550 0.034 0.000 0.336 158 Y C 0.326 176.397 175.900 0.285 0.000 1.035 158 Y CA -0.830 57.361 58.100 0.153 0.000 1.165 158 Y CB 1.086 39.485 38.460 -0.102 0.000 1.181 158 Y HN 0.307 nan 8.280 nan 0.000 0.494 159 I N 4.024 124.901 120.570 0.512 0.000 2.359 159 I HA 0.372 4.568 4.170 0.042 0.000 0.294 159 I C -0.325 176.141 176.117 0.582 0.000 0.987 159 I CA -1.331 60.301 61.300 0.553 0.000 1.225 159 I CB 1.378 39.674 38.000 0.494 0.000 1.366 159 I HN 0.577 nan 8.210 nan 0.000 0.466 160 K N 6.610 127.305 120.400 0.491 0.000 2.324 160 K HA 0.486 4.831 4.320 0.042 0.000 0.253 160 K C -2.545 174.045 176.600 -0.015 0.000 0.932 160 K CA -1.662 54.779 56.287 0.257 0.000 0.799 160 K CB 2.088 34.689 32.500 0.169 0.000 1.154 160 K HN 0.309 nan 8.250 nan 0.000 0.425 161 P HA -0.077 nan 4.420 nan 0.000 0.265 161 P C -0.391 176.601 177.300 -0.514 0.000 1.193 161 P CA 0.234 62.889 63.100 -0.743 0.000 0.765 161 P CB 0.599 31.794 31.700 -0.842 0.000 0.823 162 D N 1.497 121.524 120.400 -0.622 0.000 2.305 162 D HA -0.057 4.608 4.640 0.042 0.000 0.206 162 D C 0.159 176.312 176.300 -0.245 0.000 0.974 162 D CA 0.625 54.312 54.000 -0.521 0.000 0.871 162 D CB 0.167 40.547 40.800 -0.700 0.000 0.947 162 D HN 0.283 nan 8.370 nan 0.000 0.516 163 Q N 1.044 120.719 119.800 -0.208 0.000 2.259 163 Q HA 0.109 4.474 4.340 0.042 0.000 0.246 163 Q C 0.952 176.873 176.000 -0.132 0.000 0.920 163 Q CA -0.157 55.566 55.803 -0.134 0.000 0.895 163 Q CB 2.059 30.727 28.738 -0.116 0.000 1.220 163 Q HN 0.302 nan 8.270 nan 0.000 0.439 164 E N 2.230 122.375 120.200 -0.091 0.000 2.171 164 E HA -0.250 4.125 4.350 0.042 0.000 0.197 164 E C 0.650 177.201 176.600 -0.082 0.000 0.997 164 E CA 1.661 58.016 56.400 -0.075 0.000 0.810 164 E CB 0.200 29.870 29.700 -0.050 0.000 0.738 164 E HN 0.606 nan 8.360 nan 0.000 0.467 165 N N -0.230 118.415 118.700 -0.093 0.000 2.434 165 N HA -0.011 4.755 4.740 0.042 0.000 0.196 165 N C -0.304 175.131 175.510 -0.125 0.000 1.183 165 N CA 0.789 53.782 53.050 -0.094 0.000 0.849 165 N CB 0.411 38.846 38.487 -0.088 0.000 0.992 165 N HN -0.001 nan 8.380 nan 0.000 0.460 166 S N -1.439 114.170 115.700 -0.152 0.000 3.490 166 S HA -0.202 4.293 4.470 0.042 0.000 0.301 166 S C -0.406 174.035 174.600 -0.265 0.000 1.233 166 S CA 0.595 58.677 58.200 -0.196 0.000 0.914 166 S CB -1.709 61.404 63.200 -0.145 0.000 1.047 166 S HN 0.710 nan 8.310 nan 0.000 0.602 167 Q N -0.611 119.020 119.800 -0.282 0.000 2.214 167 Q HA 0.544 4.909 4.340 0.042 0.000 0.251 167 Q C -0.412 175.438 176.000 -0.250 0.000 0.936 167 Q CA -0.550 55.049 55.803 -0.339 0.000 0.894 167 Q CB 0.839 29.195 28.738 -0.635 0.000 1.252 167 Q HN 0.462 nan 8.270 nan 0.000 0.448 168 Y N 0.730 121.064 120.300 0.056 0.000 2.359 168 Y HA 0.097 4.671 4.550 0.040 0.000 0.330 168 Y C 0.828 176.853 175.900 0.207 0.000 1.143 168 Y CA -0.320 57.892 58.100 0.187 0.000 1.318 168 Y CB 1.002 39.694 38.460 0.386 0.000 1.234 168 Y HN 0.541 nan 8.280 nan 0.000 0.522 169 S N 1.410 117.333 115.700 0.372 0.000 2.616 169 S HA 0.532 5.027 4.470 0.042 0.000 0.277 169 S C 1.011 175.823 174.600 0.352 0.000 1.234 169 S CA -0.445 57.941 58.200 0.310 0.000 1.028 169 S CB 1.672 65.006 63.200 0.224 0.000 0.988 169 S HN 0.863 nan 8.310 nan 0.000 0.522 170 A N 2.600 125.571 122.820 0.252 0.000 1.908 170 A HA -0.057 4.288 4.320 0.042 0.000 0.218 170 A C 2.346 180.046 177.584 0.194 0.000 1.181 170 A CA 2.139 54.287 52.037 0.185 0.000 0.627 170 A CB -1.656 17.407 19.000 0.106 0.000 0.818 170 A HN 0.870 nan 8.150 nan 0.000 0.445 171 S N -1.272 114.547 115.700 0.199 0.000 2.359 171 S HA -0.177 4.319 4.470 0.042 0.000 0.224 171 S C 1.690 176.455 174.600 0.276 0.000 1.035 171 S CA 1.672 59.998 58.200 0.210 0.000 1.018 171 S CB -0.519 62.789 63.200 0.180 0.000 0.876 171 S HN 0.662 nan 8.310 nan 0.000 0.448 172 F N 2.035 122.094 119.950 0.182 0.000 2.146 172 F HA 0.028 4.579 4.527 0.040 0.000 0.298 172 F C 1.817 177.742 175.800 0.208 0.000 1.096 172 F CA 1.031 59.155 58.000 0.206 0.000 1.275 172 F CB -0.338 38.812 39.000 0.250 0.000 1.008 172 F HN 0.074 nan 8.300 nan 0.000 0.480 173 L N -0.315 121.060 121.223 0.252 0.000 2.042 173 L HA -0.269 4.096 4.340 0.042 0.000 0.210 173 L C 2.564 179.417 176.870 -0.028 0.000 1.076 173 L CA 1.844 56.713 54.840 0.048 0.000 0.749 173 L CB -1.105 40.997 42.059 0.071 0.000 0.893 173 L HN 0.268 nan 8.230 nan 0.000 0.432 174 H N 0.540 119.586 119.070 -0.040 0.000 2.290 174 H HA -0.229 4.353 4.556 0.042 0.000 0.298 174 H C 2.305 177.609 175.328 -0.041 0.000 1.087 174 H CA 2.131 58.147 56.048 -0.053 0.000 1.291 174 H CB 0.017 29.757 29.762 -0.037 0.000 1.369 174 H HN 0.093 nan 8.280 nan 0.000 0.492 175 K N -0.783 119.527 120.400 -0.150 0.000 2.032 175 K HA -0.153 4.192 4.320 0.042 0.000 0.209 175 K C 2.074 178.629 176.600 -0.076 0.000 1.048 175 K CA 1.956 58.171 56.287 -0.120 0.000 0.927 175 K CB -0.172 32.314 32.500 -0.022 0.000 0.712 175 K HN 0.366 nan 8.250 nan 0.000 0.441 176 T N 0.512 114.910 114.554 -0.260 0.000 2.708 176 T HA -0.161 4.214 4.350 0.042 0.000 0.266 176 T C 1.833 176.468 174.700 -0.108 0.000 1.037 176 T CA 1.537 63.515 62.100 -0.203 0.000 1.146 176 T CB -0.206 68.504 68.868 -0.263 0.000 0.865 176 T HN 0.348 nan 8.240 nan 0.000 0.435 177 R N 0.660 121.078 120.500 -0.137 0.000 2.073 177 R HA -0.082 4.283 4.340 0.042 0.000 0.234 177 R C 2.549 178.755 176.300 -0.157 0.000 1.134 177 R CA 1.183 57.200 56.100 -0.139 0.000 0.952 177 R CB -0.137 30.104 30.300 -0.099 0.000 0.850 177 R HN 0.337 nan 8.270 nan 0.000 0.433 178 Q N -0.260 119.444 119.800 -0.160 0.000 2.096 178 Q HA -0.221 4.144 4.340 0.042 0.000 0.204 178 Q C 1.943 177.938 176.000 -0.008 0.000 0.982 178 Q CA 1.619 57.367 55.803 -0.091 0.000 0.850 178 Q CB -0.330 28.316 28.738 -0.153 0.000 0.901 178 Q HN 0.346 nan 8.270 nan 0.000 0.422 179 F N 1.960 121.787 119.950 -0.206 0.000 2.102 179 F HA -0.194 4.357 4.527 0.040 0.000 0.298 179 F C 2.221 177.693 175.800 -0.547 0.000 1.105 179 F CA 1.535 59.177 58.000 -0.597 0.000 1.239 179 F CB -0.328 38.263 39.000 -0.682 0.000 0.991 179 F HN 0.088 nan 8.300 nan 0.000 0.474 180 I N -1.758 118.498 120.570 -0.523 0.000 2.394 180 I HA -0.152 4.043 4.170 0.042 0.000 0.251 180 I C 1.847 177.562 176.117 -0.670 0.000 1.136 180 I CA 1.559 62.403 61.300 -0.760 0.000 1.425 180 I CB -0.907 36.484 38.000 -1.015 0.000 1.079 180 I HN 0.157 nan 8.210 nan 0.000 0.425 181 E N 0.787 120.710 120.200 -0.461 0.000 2.150 181 E HA -0.142 4.234 4.350 0.042 0.000 0.193 181 E C 2.310 178.727 176.600 -0.306 0.000 0.985 181 E CA 1.552 57.764 56.400 -0.314 0.000 0.814 181 E CB -0.165 29.438 29.700 -0.162 0.000 0.752 181 E HN 0.597 nan 8.360 nan 0.000 0.466 182 C N 0.516 119.598 119.300 -0.364 0.000 2.446 182 C HA -0.082 4.403 4.460 0.042 0.000 0.277 182 C C 2.505 177.206 174.990 -0.483 0.000 1.275 182 C CA 0.412 59.212 59.018 -0.364 0.000 1.727 182 C CB -0.816 26.701 27.740 -0.372 0.000 2.010 182 C HN 0.406 nan 8.230 nan 0.000 0.486 183 L N 0.363 121.175 121.223 -0.684 0.000 2.017 183 L HA -0.141 4.224 4.340 0.042 0.000 0.208 183 L C 2.808 179.358 176.870 -0.532 0.000 1.073 183 L CA 1.363 55.786 54.840 -0.695 0.000 0.745 183 L CB -0.871 40.680 42.059 -0.847 0.000 0.894 183 L HN 0.317 nan 8.230 nan 0.000 0.432 184 E N 0.284 120.220 120.200 -0.440 0.000 2.049 184 E HA -0.210 4.165 4.350 0.042 0.000 0.198 184 E C 2.362 178.862 176.600 -0.166 0.000 1.007 184 E CA 1.836 58.098 56.400 -0.230 0.000 0.809 184 E CB -0.227 29.364 29.700 -0.183 0.000 0.749 184 E HN 0.408 nan 8.360 nan 0.000 0.450 185 S N 0.633 116.220 115.700 -0.188 0.000 2.368 185 S HA -0.173 4.322 4.470 0.042 0.000 0.225 185 S C 1.950 176.454 174.600 -0.161 0.000 1.030 185 S CA 1.369 59.490 58.200 -0.132 0.000 0.999 185 S CB -0.173 62.954 63.200 -0.121 0.000 0.844 185 S HN 0.092 nan 8.310 nan 0.000 0.459 186 R N 1.525 121.881 120.500 -0.240 0.000 2.081 186 R HA 0.077 4.442 4.340 0.042 0.000 0.235 186 R C 2.030 178.165 176.300 -0.274 0.000 1.131 186 R CA 1.316 57.268 56.100 -0.247 0.000 0.960 186 R CB -0.875 29.245 30.300 -0.301 0.000 0.856 186 R HN 0.399 nan 8.270 nan 0.000 0.436 187 L N -0.491 120.486 121.223 -0.411 0.000 2.017 187 L HA -0.143 4.222 4.340 0.042 0.000 0.208 187 L C 2.509 179.200 176.870 -0.297 0.000 1.073 187 L CA 1.731 56.234 54.840 -0.562 0.000 0.745 187 L CB -0.690 40.612 42.059 -1.262 0.000 0.894 187 L HN 0.288 nan 8.230 nan 0.000 0.432 188 S N -0.538 115.104 115.700 -0.096 0.000 2.359 188 S HA -0.192 4.304 4.470 0.042 0.000 0.224 188 S C 1.936 176.542 174.600 0.009 0.000 1.035 188 S CA 1.310 59.569 58.200 0.098 0.000 1.018 188 S CB -0.123 63.151 63.200 0.125 0.000 0.876 188 S HN 0.355 nan 8.310 nan 0.000 0.448 189 E N 1.003 121.177 120.200 -0.045 0.000 2.204 189 E HA -0.020 4.355 4.350 0.042 0.000 0.194 189 E C 1.462 178.033 176.600 -0.048 0.000 0.989 189 E CA 0.738 57.111 56.400 -0.045 0.000 0.824 189 E CB -0.540 29.124 29.700 -0.059 0.000 0.756 189 E HN 0.513 nan 8.360 nan 0.000 0.477 190 N N -0.316 118.340 118.700 -0.074 0.000 2.461 190 N HA 0.023 4.788 4.740 0.042 0.000 0.188 190 N C 0.754 176.241 175.510 -0.038 0.000 1.134 190 N CA 0.808 53.818 53.050 -0.067 0.000 0.878 190 N CB 0.484 38.910 38.487 -0.102 0.000 0.972 190 N HN 0.222 nan 8.380 nan 0.000 0.456 191 G N -0.214 108.578 108.800 -0.014 0.000 2.198 191 G HA2 -0.269 3.716 3.960 0.042 0.000 0.260 191 G HA3 -0.269 3.716 3.960 0.042 0.000 0.260 191 G C -0.124 174.796 174.900 0.033 0.000 1.025 191 G CA 0.172 45.283 45.100 0.018 0.000 0.769 191 G HN 0.179 nan 8.290 nan 0.000 0.507 192 V N 1.123 121.051 119.914 0.024 0.000 2.585 192 V HA 0.252 4.397 4.120 0.042 0.000 0.296 192 V C 1.399 177.609 176.094 0.192 0.000 1.035 192 V CA -0.020 62.305 62.300 0.041 0.000 1.084 192 V CB 0.906 32.664 31.823 -0.110 0.000 0.953 192 V HN 0.352 nan 8.190 nan 0.000 0.483 193 I N 4.657 125.307 120.570 0.133 0.000 2.529 193 I HA 0.161 4.356 4.170 0.042 0.000 0.284 193 I C 1.038 177.256 176.117 0.168 0.000 1.082 193 I CA 0.172 61.542 61.300 0.118 0.000 1.406 193 I CB 1.123 39.158 38.000 0.058 0.000 1.405 193 I HN 0.814 nan 8.210 nan 0.000 0.548 194 S N 4.209 119.953 115.700 0.073 0.000 2.584 194 S HA 0.421 4.916 4.470 0.042 0.000 0.270 194 S C 0.309 174.936 174.600 0.044 0.000 1.346 194 S CA -0.490 57.714 58.200 0.006 0.000 1.018 194 S CB 1.270 64.348 63.200 -0.204 0.000 0.899 194 S HN 0.793 nan 8.310 nan 0.000 0.542 195 G N -0.134 108.702 108.800 0.060 0.000 2.828 195 G HA2 0.440 4.426 3.960 0.042 0.000 0.244 195 G HA3 0.440 4.426 3.960 0.042 0.000 0.244 195 G C -1.023 173.895 174.900 0.030 0.000 1.365 195 G CA -0.842 44.290 45.100 0.054 0.000 1.041 195 G HN 0.789 nan 8.290 nan 0.000 0.560 196 Q N -0.400 119.422 119.800 0.036 0.000 2.430 196 Q HA 0.326 4.691 4.340 0.042 0.000 0.245 196 Q C -0.274 175.751 176.000 0.041 0.000 1.021 196 Q CA -0.634 55.189 55.803 0.034 0.000 0.867 196 Q CB 0.659 29.415 28.738 0.029 0.000 1.210 196 Q HN 0.538 nan 8.270 nan 0.000 0.487 197 C N 6.993 126.324 119.300 0.051 0.000 2.596 197 C HA 0.228 4.713 4.460 0.042 0.000 0.414 197 C C -1.820 173.215 174.990 0.076 0.000 1.396 197 C CA -1.233 57.833 59.018 0.080 0.000 1.698 197 C CB -0.193 27.624 27.740 0.129 0.000 2.572 197 C HN 0.652 nan 8.230 nan 0.000 0.604 198 P HA 0.120 nan 4.420 nan 0.000 0.271 198 P C 0.452 177.789 177.300 0.062 0.000 1.218 198 P CA 0.330 63.447 63.100 0.028 0.000 0.780 198 P CB 0.481 32.158 31.700 -0.039 0.000 0.901 199 E N 1.115 121.343 120.200 0.046 0.000 2.209 199 E HA -0.131 4.244 4.350 0.042 0.000 0.196 199 E C 1.800 178.429 176.600 0.047 0.000 0.993 199 E CA 1.581 58.008 56.400 0.046 0.000 0.819 199 E CB -0.630 29.089 29.700 0.033 0.000 0.745 199 E HN 0.598 nan 8.360 nan 0.000 0.477 200 S N 0.319 116.049 115.700 0.049 0.000 2.447 200 S HA -0.086 4.409 4.470 0.042 0.000 0.233 200 S C 0.569 175.204 174.600 0.058 0.000 1.006 200 S CA 0.467 58.697 58.200 0.049 0.000 0.957 200 S CB 0.070 63.305 63.200 0.058 0.000 0.773 200 S HN -0.031 nan 8.310 nan 0.000 0.507 201 D N 0.886 121.347 120.400 0.102 0.000 2.268 201 D HA 0.610 5.275 4.640 0.042 0.000 0.249 201 D C -0.219 176.162 176.300 0.135 0.000 1.008 201 D CA -0.479 53.608 54.000 0.145 0.000 0.939 201 D CB 1.979 42.938 40.800 0.266 0.000 1.170 201 D HN 0.236 nan 8.370 nan 0.000 0.468 202 V N -1.051 118.939 119.914 0.126 0.000 2.919 202 V HA 0.937 5.083 4.120 0.042 0.000 0.316 202 V C -0.940 175.329 176.094 0.292 0.000 1.077 202 V CA -0.761 61.568 62.300 0.047 0.000 0.977 202 V CB 1.686 33.354 31.823 -0.258 0.000 1.039 202 V HN 0.862 nan 8.190 nan 0.000 0.441 203 H N 1.006 120.192 119.070 0.194 0.000 3.079 203 H HA 0.855 5.436 4.556 0.041 0.000 0.356 203 H C -3.229 172.141 175.328 0.069 0.000 1.221 203 H CA -1.495 54.712 56.048 0.265 0.000 1.185 203 H CB 1.457 31.467 29.762 0.414 0.000 1.882 203 H HN 0.659 nan 8.280 nan 0.000 0.543 204 P HA 0.229 nan 4.420 nan 0.000 0.279 204 P C 0.839 178.146 177.300 0.013 0.000 1.276 204 P CA 0.114 63.095 63.100 -0.199 0.000 0.801 204 P CB 0.624 32.051 31.700 -0.455 0.000 1.127 205 E N 0.896 121.084 120.200 -0.019 0.000 2.153 205 E HA -0.207 4.168 4.350 0.042 0.000 0.194 205 E C 1.343 177.998 176.600 0.091 0.000 0.988 205 E CA 1.713 58.146 56.400 0.055 0.000 0.811 205 E CB -1.233 28.471 29.700 0.006 0.000 0.746 205 E HN 0.708 nan 8.360 nan 0.000 0.466 206 N N -1.170 117.565 118.700 0.057 0.000 2.461 206 N HA -0.051 4.715 4.740 0.042 0.000 0.188 206 N C -0.479 175.211 175.510 0.299 0.000 1.134 206 N CA 0.025 53.144 53.050 0.115 0.000 0.878 206 N CB -0.050 38.482 38.487 0.075 0.000 0.972 206 N HN 0.409 nan 8.380 nan 0.000 0.456 207 W N 1.979 123.315 121.300 0.059 0.000 2.311 207 W HA 0.445 5.128 4.660 0.040 0.000 0.317 207 W C 0.844 177.303 176.519 -0.100 0.000 1.065 207 W CA -1.258 56.099 57.345 0.020 0.000 1.364 207 W CB 1.132 30.652 29.460 0.100 0.000 1.233 207 W HN -0.126 nan 8.180 nan 0.000 0.409 208 K N 1.850 122.225 120.400 -0.042 0.000 2.361 208 K HA 0.001 4.346 4.320 0.042 0.000 0.196 208 K C 0.529 176.735 176.600 -0.657 0.000 1.039 208 K CA 0.962 56.993 56.287 -0.426 0.000 1.001 208 K CB 0.350 32.459 32.500 -0.652 0.000 0.795 208 K HN 0.498 nan 8.250 nan 0.000 0.495 209 Y N -0.748 119.497 120.300 -0.091 0.000 2.652 209 Y HA 0.206 4.780 4.550 0.041 0.000 0.274 209 Y C 0.805 176.641 175.900 -0.107 0.000 1.148 209 Y CA -0.692 57.335 58.100 -0.121 0.000 1.219 209 Y CB 0.471 38.828 38.460 -0.172 0.000 1.337 209 Y HN -0.246 nan 8.280 nan 0.000 0.490 210 L N 2.070 123.302 121.223 0.015 0.000 2.417 210 L HA 0.371 4.736 4.340 0.042 0.000 0.268 210 L C 0.426 177.498 176.870 0.338 0.000 1.158 210 L CA 0.290 55.096 54.840 -0.055 0.000 0.819 210 L CB 0.958 42.609 42.059 -0.680 0.000 1.112 210 L HN 0.305 nan 8.230 nan 0.000 0.458 211 S N 2.504 118.485 115.700 0.468 0.000 2.671 211 S HA 0.651 5.147 4.470 0.042 0.000 0.277 211 S C -1.328 173.740 174.600 0.780 0.000 1.165 211 S CA -0.777 57.852 58.200 0.714 0.000 0.822 211 S CB 2.376 65.874 63.200 0.495 0.000 1.150 211 S HN 0.468 nan 8.310 nan 0.000 0.479 212 Y N 0.862 121.484 120.300 0.537 0.000 2.504 212 Y HA 0.748 5.327 4.550 0.049 0.000 0.344 212 Y C -0.766 175.211 175.900 0.129 0.000 1.023 212 Y CA -0.615 57.688 58.100 0.339 0.000 1.020 212 Y CB 1.532 40.327 38.460 0.558 0.000 1.282 212 Y HN 1.179 nan 8.280 nan 0.000 0.454 213 R N 3.977 123.994 120.500 -0.805 0.000 2.764 213 R HA 0.475 4.840 4.340 0.042 0.000 0.270 213 R C -1.953 173.692 176.300 -1.092 0.000 1.014 213 R CA -1.059 54.541 56.100 -0.833 0.000 0.904 213 R CB 1.724 31.867 30.300 -0.261 0.000 1.236 213 R HN 0.669 nan 8.270 nan 0.000 0.466 214 N N 1.250 119.567 118.700 -0.640 0.000 2.444 214 N HA 0.032 4.797 4.740 0.042 0.000 0.262 214 N C -0.154 175.246 175.510 -0.182 0.000 0.974 214 N CA -0.098 52.741 53.050 -0.352 0.000 0.933 214 N CB 1.919 40.327 38.487 -0.132 0.000 1.137 214 N HN 0.856 nan 8.380 nan 0.000 0.498 215 E N 2.596 122.716 120.200 -0.132 0.000 2.204 215 E HA -0.118 4.257 4.350 0.042 0.000 0.194 215 E C 1.101 177.687 176.600 -0.022 0.000 0.989 215 E CA 0.852 57.243 56.400 -0.014 0.000 0.824 215 E CB 0.371 30.160 29.700 0.147 0.000 0.756 215 E HN 0.533 nan 8.360 nan 0.000 0.477 216 L N 0.086 121.262 121.223 -0.078 0.000 2.179 216 L HA -0.032 4.334 4.340 0.042 0.000 0.208 216 L C 1.644 178.493 176.870 -0.035 0.000 1.096 216 L CA 1.496 56.301 54.840 -0.058 0.000 0.779 216 L CB 0.039 42.041 42.059 -0.095 0.000 0.922 216 L HN -0.044 nan 8.230 nan 0.000 0.443 217 R N -1.531 118.946 120.500 -0.039 0.000 2.596 217 R HA 0.294 4.659 4.340 0.042 0.000 0.369 217 R C -0.127 176.161 176.300 -0.020 0.000 1.042 217 R CA 0.143 56.230 56.100 -0.021 0.000 1.120 217 R CB 0.565 30.858 30.300 -0.011 0.000 1.353 217 R HN 0.294 nan 8.270 nan 0.000 0.564 218 S N -1.560 114.124 115.700 -0.026 0.000 2.607 218 S HA 0.754 5.249 4.470 0.042 0.000 0.273 218 S C -0.195 174.402 174.600 -0.005 0.000 1.148 218 S CA -0.786 57.401 58.200 -0.021 0.000 0.833 218 S CB 2.205 65.379 63.200 -0.043 0.000 1.130 218 S HN 0.111 nan 8.310 nan 0.000 0.470 219 G N -0.087 108.717 108.800 0.005 0.000 2.667 219 G HA2 0.550 4.535 3.960 0.042 0.000 0.310 219 G HA3 0.550 4.535 3.960 0.042 0.000 0.310 219 G C 0.061 174.979 174.900 0.031 0.000 1.259 219 G CA -0.984 44.128 45.100 0.020 0.000 1.019 219 G HN 0.795 nan 8.290 nan 0.000 0.496 220 R N -1.127 119.398 120.500 0.041 0.000 2.193 220 R HA 0.004 4.369 4.340 0.042 0.000 0.213 220 R C 1.453 177.776 176.300 0.038 0.000 1.055 220 R CA 1.015 57.146 56.100 0.050 0.000 0.995 220 R CB 0.041 30.377 30.300 0.059 0.000 0.893 220 R HN 0.517 nan 8.270 nan 0.000 0.459 221 D N -0.442 119.976 120.400 0.030 0.000 2.084 221 D HA 0.029 4.694 4.640 0.042 0.000 0.196 221 D C 1.231 177.545 176.300 0.023 0.000 0.985 221 D CA 1.581 55.596 54.000 0.025 0.000 0.826 221 D CB -0.289 40.523 40.800 0.020 0.000 0.978 221 D HN 0.386 nan 8.370 nan 0.000 0.456 222 G N -0.333 108.479 108.800 0.020 0.000 2.488 222 G HA2 0.282 4.267 3.960 0.042 0.000 0.237 222 G HA3 0.282 4.267 3.960 0.042 0.000 0.237 222 G C 0.408 175.316 174.900 0.012 0.000 1.209 222 G CA -0.155 44.956 45.100 0.017 0.000 0.929 222 G HN 1.193 nan 8.290 nan 0.000 0.578 223 G N -1.937 106.870 108.800 0.012 0.000 2.515 223 G HA2 0.428 4.414 3.960 0.042 0.000 0.686 223 G HA3 0.428 4.414 3.960 0.042 0.000 0.686 223 G C 0.217 175.119 174.900 0.003 0.000 1.274 223 G CA 0.743 45.848 45.100 0.008 0.000 0.874 223 G HN 1.813 nan 8.290 nan 0.000 0.631 224 E N -0.043 120.158 120.200 0.001 0.000 2.077 224 E HA -0.048 4.328 4.350 0.042 0.000 0.193 224 E C 2.691 179.288 176.600 -0.006 0.000 0.989 224 E CA 2.303 58.701 56.400 -0.003 0.000 0.800 224 E CB -0.192 29.506 29.700 -0.003 0.000 0.746 224 E HN 0.541 nan 8.360 nan 0.000 0.452 225 M N -0.093 119.505 119.600 -0.003 0.000 2.067 225 M HA -0.245 4.261 4.480 0.042 0.000 0.260 225 M C 2.456 178.753 176.300 -0.005 0.000 1.069 225 M CA 2.139 57.437 55.300 -0.004 0.000 1.117 225 M CB -0.174 32.426 32.600 -0.001 0.000 1.334 225 M HN 0.198 nan 8.290 nan 0.000 0.407 226 Q N 0.006 119.803 119.800 -0.004 0.000 2.050 226 Q HA -0.213 4.153 4.340 0.042 0.000 0.202 226 Q C 1.931 177.923 176.000 -0.014 0.000 0.980 226 Q CA 1.685 57.484 55.803 -0.006 0.000 0.840 226 Q CB -0.073 28.663 28.738 -0.003 0.000 0.898 226 Q HN 0.445 nan 8.270 nan 0.000 0.424 227 R N -0.123 120.368 120.500 -0.016 0.000 2.096 227 R HA -0.130 4.235 4.340 0.042 0.000 0.235 227 R C 2.483 178.759 176.300 -0.040 0.000 1.127 227 R CA 1.318 57.400 56.100 -0.031 0.000 0.968 227 R CB -0.203 30.082 30.300 -0.025 0.000 0.861 227 R HN 0.410 nan 8.270 nan 0.000 0.440 228 Q N 0.524 120.310 119.800 -0.023 0.000 2.079 228 Q HA -0.105 4.260 4.340 0.042 0.000 0.200 228 Q C 1.977 177.970 176.000 -0.010 0.000 0.974 228 Q CA 1.802 57.594 55.803 -0.017 0.000 0.840 228 Q CB -0.016 28.716 28.738 -0.010 0.000 0.898 228 Q HN 0.333 nan 8.270 nan 0.000 0.430 229 A N 0.685 123.500 122.820 -0.007 0.000 1.898 229 A HA -0.127 4.218 4.320 0.042 0.000 0.216 229 A C 2.223 179.815 177.584 0.014 0.000 1.181 229 A CA 1.028 53.067 52.037 0.003 0.000 0.620 229 A CB -0.679 18.322 19.000 0.002 0.000 0.819 229 A HN 0.397 nan 8.150 nan 0.000 0.442 230 L N -1.113 120.109 121.223 -0.001 0.000 2.131 230 L HA -0.151 4.214 4.340 0.042 0.000 0.210 230 L C 2.733 179.577 176.870 -0.043 0.000 1.092 230 L CA 1.150 56.000 54.840 0.016 0.000 0.759 230 L CB -0.401 41.641 42.059 -0.028 0.000 0.903 230 L HN 0.342 nan 8.230 nan 0.000 0.435 231 R N -0.275 120.173 120.500 -0.087 0.000 2.189 231 R HA -0.109 4.256 4.340 0.042 0.000 0.223 231 R C 1.688 178.078 176.300 0.150 0.000 1.092 231 R CA 0.687 56.777 56.100 -0.016 0.000 0.989 231 R CB -0.011 30.296 30.300 0.010 0.000 0.876 231 R HN 0.325 nan 8.270 nan 0.000 0.457 232 E N 0.647 120.898 120.200 0.086 0.000 2.447 232 E HA 0.005 4.380 4.350 0.042 0.000 0.195 232 E C -0.062 176.583 176.600 0.075 0.000 1.028 232 E CA 0.223 56.665 56.400 0.069 0.000 0.876 232 E CB 0.177 29.888 29.700 0.019 0.000 0.885 232 E HN 0.205 nan 8.360 nan 0.000 0.500 233 E N 2.010 122.294 120.200 0.140 0.000 2.585 233 E HA -0.054 4.321 4.350 0.042 0.000 0.252 233 E C -1.645 175.058 176.600 0.172 0.000 0.981 233 E CA -1.207 55.299 56.400 0.176 0.000 0.943 233 E CB 0.644 30.535 29.700 0.318 0.000 0.923 233 E HN -0.034 nan 8.360 nan 0.000 0.486 234 P HA -0.194 nan 4.420 nan 0.000 0.216 234 P C 1.325 178.790 177.300 0.275 0.000 1.153 234 P CA 1.039 64.212 63.100 0.121 0.000 0.858 234 P CB -0.047 31.658 31.700 0.009 0.000 0.789 235 F N -1.037 118.976 119.950 0.106 0.000 2.095 235 F HA -0.273 4.281 4.527 0.046 0.000 0.298 235 F C 2.424 178.174 175.800 -0.083 0.000 1.104 235 F CA 1.506 59.512 58.000 0.010 0.000 1.232 235 F CB -0.995 38.011 39.000 0.010 0.000 0.987 235 F HN -0.147 nan 8.300 nan 0.000 0.475 236 Y N 1.325 121.519 120.300 -0.177 0.000 2.181 236 Y HA -0.201 4.375 4.550 0.044 0.000 0.288 236 Y C 2.534 178.313 175.900 -0.203 0.000 1.146 236 Y CA 1.981 59.833 58.100 -0.413 0.000 1.164 236 Y CB -0.558 37.623 38.460 -0.465 0.000 0.982 236 Y HN -0.014 nan 8.280 nan 0.000 0.515 237 R N -0.182 120.264 120.500 -0.090 0.000 2.092 237 R HA -0.122 4.243 4.340 0.042 0.000 0.231 237 R C 2.255 178.462 176.300 -0.154 0.000 1.119 237 R CA 1.609 57.644 56.100 -0.109 0.000 0.970 237 R CB -0.523 29.894 30.300 0.194 0.000 0.864 237 R HN 0.389 nan 8.270 nan 0.000 0.440 238 L N 0.126 121.285 121.223 -0.107 0.000 2.201 238 L HA -0.116 4.249 4.340 0.042 0.000 0.212 238 L C 2.228 178.965 176.870 -0.222 0.000 1.105 238 L CA 0.690 55.440 54.840 -0.150 0.000 0.775 238 L CB -0.197 41.779 42.059 -0.138 0.000 0.913 238 L HN 0.196 nan 8.230 nan 0.000 0.440 239 M N -0.985 118.423 119.600 -0.321 0.000 2.506 239 M HA -0.022 4.484 4.480 0.042 0.000 0.260 239 M C 2.022 178.255 176.300 -0.111 0.000 1.104 239 M CA 1.393 56.590 55.300 -0.172 0.000 1.112 239 M CB -0.850 31.755 32.600 0.010 0.000 1.401 239 M HN 0.385 nan 8.290 nan 0.000 0.473 240 T N -3.977 110.384 114.554 -0.322 0.000 2.954 240 T HA 0.270 4.645 4.350 0.042 0.000 0.252 240 T C 0.744 175.295 174.700 -0.248 0.000 0.983 240 T CA -0.227 61.627 62.100 -0.410 0.000 0.941 240 T CB 0.925 69.284 68.868 -0.848 0.000 1.141 240 T HN 0.219 nan 8.240 nan 0.000 0.500 241 E N 0.000 120.096 120.200 -0.173 0.000 2.725 241 E HA 0.000 4.375 4.350 0.042 0.000 0.291 241 E CA 0.000 56.343 56.400 -0.094 0.000 0.976 241 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440