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 1ko5_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARKGHFFKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK KG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.702 174.700 0.003 0.000 1.109 3 T CA 0.000 62.126 62.100 0.042 0.000 1.349 3 T CB 0.000 68.978 68.868 0.182 0.000 0.612 4 T N 4.142 118.681 114.554 -0.026 0.000 2.738 4 T HA 0.223 4.407 4.350 -0.277 0.000 0.293 4 T C 0.114 174.585 174.700 -0.382 0.000 0.913 4 T CA -0.086 61.890 62.100 -0.206 0.000 1.103 4 T CB 0.129 68.748 68.868 -0.414 0.000 0.880 4 T HN 0.121 nan 8.240 nan 0.000 0.526 5 N N 2.611 121.153 118.700 -0.263 0.000 2.605 5 N HA 0.026 4.600 4.740 -0.277 0.000 0.258 5 N C 0.864 176.235 175.510 -0.231 0.000 1.156 5 N CA -0.060 52.833 53.050 -0.261 0.000 1.008 5 N CB 0.098 38.386 38.487 -0.330 0.000 1.354 5 N HN 0.584 nan 8.380 nan 0.000 0.509 6 H N 0.345 119.373 119.070 -0.070 0.000 2.557 6 H HA -0.058 4.332 4.556 -0.278 0.000 0.287 6 H C 0.549 175.869 175.328 -0.013 0.000 1.043 6 H CA 1.017 57.044 56.048 -0.034 0.000 1.226 6 H CB 0.568 30.317 29.762 -0.021 0.000 1.361 6 H HN 0.516 nan 8.280 nan 0.000 0.592 7 D N -0.735 119.675 120.400 0.017 0.000 2.354 7 D HA 0.007 4.481 4.640 -0.277 0.000 0.209 7 D C 0.139 176.528 176.300 0.147 0.000 1.015 7 D CA 0.362 54.385 54.000 0.040 0.000 0.867 7 D CB 0.326 41.107 40.800 -0.032 0.000 0.933 7 D HN 0.558 nan 8.370 nan 0.000 0.520 8 H N -0.899 118.186 119.070 0.025 0.000 2.502 8 H HA 0.371 4.765 4.556 -0.271 0.000 0.338 8 H C -0.575 174.751 175.328 -0.004 0.000 1.155 8 H CA -0.541 55.513 56.048 0.011 0.000 1.237 8 H CB 1.562 31.301 29.762 -0.038 0.000 1.534 8 H HN -0.053 nan 8.280 nan 0.000 0.523 9 H N 0.726 119.793 119.070 -0.004 0.000 2.747 9 H HA 0.456 4.840 4.556 -0.287 0.000 0.371 9 H C -1.116 174.010 175.328 -0.337 0.000 1.161 9 H CA -0.580 55.340 56.048 -0.214 0.000 1.167 9 H CB 1.240 30.811 29.762 -0.319 0.000 1.732 9 H HN 0.398 nan 8.280 nan 0.000 0.544 10 I N 3.350 123.569 120.570 -0.585 0.000 2.465 10 I HA 0.239 4.243 4.170 -0.277 0.000 0.291 10 I C -1.225 174.593 176.117 -0.498 0.000 1.014 10 I CA -0.573 60.483 61.300 -0.407 0.000 1.093 10 I CB 1.449 39.253 38.000 -0.327 0.000 1.267 10 I HN 0.508 nan 8.210 nan 0.000 0.431 11 Y N 4.811 125.105 120.300 -0.010 0.000 2.331 11 Y HA 0.483 5.053 4.550 0.032 0.000 0.334 11 Y C -0.237 175.616 175.900 -0.079 0.000 0.960 11 Y CA -1.074 57.016 58.100 -0.016 0.000 1.130 11 Y CB 1.876 40.363 38.460 0.045 0.000 1.164 11 Y HN 0.140 nan 8.280 nan 0.000 0.458 12 V N 5.535 125.436 119.914 -0.022 0.000 2.320 12 V HA 0.142 4.096 4.120 -0.277 0.000 0.265 12 V C -0.078 176.097 176.094 0.135 0.000 1.048 12 V CA -0.655 61.634 62.300 -0.019 0.000 0.865 12 V CB 0.334 32.072 31.823 -0.140 0.000 1.043 12 V HN 0.572 nan 8.190 nan 0.000 0.474 13 L N 7.067 128.362 121.223 0.121 0.000 2.418 13 L HA 0.372 4.546 4.340 -0.277 0.000 0.274 13 L C 0.144 177.109 176.870 0.158 0.000 1.135 13 L CA 0.947 55.874 54.840 0.146 0.000 0.870 13 L CB 0.574 42.702 42.059 0.116 0.000 1.154 13 L HN 0.773 nan 8.230 nan 0.000 0.462 14 M N 2.189 121.910 119.600 0.203 0.000 2.755 14 M HA 0.969 5.283 4.480 -0.277 0.000 0.298 14 M C -0.045 176.380 176.300 0.208 0.000 1.251 14 M CA -0.563 54.843 55.300 0.178 0.000 0.817 14 M CB 2.733 35.423 32.600 0.151 0.000 1.760 14 M HN 0.471 nan 8.290 nan 0.000 0.473 15 G N 0.204 109.091 108.800 0.145 0.000 2.326 15 G HA2 0.334 4.128 3.960 -0.277 0.000 0.413 15 G HA3 0.334 4.128 3.960 -0.277 0.000 0.413 15 G C -1.001 173.949 174.900 0.083 0.000 1.444 15 G CA -0.545 44.669 45.100 0.189 0.000 1.002 15 G HN 1.546 nan 8.290 nan 0.000 0.649 16 V N -1.070 118.862 119.914 0.030 0.000 3.441 16 V HA 0.780 4.734 4.120 -0.277 0.000 0.300 16 V C 1.408 177.545 176.094 0.073 0.000 1.091 16 V CA 0.322 62.624 62.300 0.004 0.000 1.099 16 V CB 1.230 32.989 31.823 -0.107 0.000 1.138 16 V HN 2.016 nan 8.190 nan 0.000 0.471 17 S N 1.019 116.775 115.700 0.094 0.000 2.525 17 S HA 0.441 4.745 4.470 -0.277 0.000 0.285 17 S C 1.247 175.908 174.600 0.102 0.000 1.283 17 S CA 0.693 58.952 58.200 0.098 0.000 1.072 17 S CB -0.649 62.615 63.200 0.106 0.000 0.867 17 S HN 2.661 nan 8.310 nan 0.000 0.492 18 G N 3.135 111.977 108.800 0.071 0.000 2.175 18 G HA2 -0.300 3.494 3.960 -0.277 0.000 0.244 18 G HA3 -0.300 3.494 3.960 -0.277 0.000 0.244 18 G C 0.940 175.870 174.900 0.051 0.000 0.982 18 G CA 0.755 45.884 45.100 0.049 0.000 0.641 18 G HN 1.400 nan 8.290 nan 0.000 0.527 19 S N -0.524 115.219 115.700 0.071 0.000 2.453 19 S HA 0.388 4.692 4.470 -0.277 0.000 0.231 19 S C 2.155 176.784 174.600 0.047 0.000 1.005 19 S CA 1.596 59.837 58.200 0.068 0.000 0.949 19 S CB 0.187 63.442 63.200 0.091 0.000 0.774 19 S HN 2.370 nan 8.310 nan 0.000 0.510 20 G N 1.033 109.861 108.800 0.048 0.000 2.183 20 G HA2 -0.193 3.601 3.960 -0.277 0.000 0.168 20 G HA3 -0.193 3.601 3.960 -0.277 0.000 0.168 20 G C 0.676 175.610 174.900 0.056 0.000 1.008 20 G CA 0.130 45.253 45.100 0.039 0.000 0.677 20 G HN 0.426 nan 8.290 nan 0.000 0.498 21 K N 0.703 121.146 120.400 0.073 0.000 2.034 21 K HA -0.144 4.010 4.320 -0.277 0.000 0.214 21 K C 2.627 179.290 176.600 0.106 0.000 1.051 21 K CA 1.986 58.327 56.287 0.090 0.000 0.931 21 K CB -0.320 32.235 32.500 0.093 0.000 0.715 21 K HN 0.324 nan 8.250 nan 0.000 0.446 22 S N 0.546 116.306 115.700 0.099 0.000 2.348 22 S HA -0.152 4.152 4.470 -0.277 0.000 0.221 22 S C 2.157 176.816 174.600 0.097 0.000 1.033 22 S CA 1.287 59.564 58.200 0.128 0.000 1.010 22 S CB -0.298 62.963 63.200 0.100 0.000 0.891 22 S HN 0.477 nan 8.310 nan 0.000 0.442 23 A N 0.825 123.677 122.820 0.054 0.000 1.933 23 A HA -0.034 4.120 4.320 -0.277 0.000 0.218 23 A C 2.293 179.890 177.584 0.021 0.000 1.175 23 A CA 1.468 53.519 52.037 0.022 0.000 0.628 23 A CB -0.681 18.325 19.000 0.011 0.000 0.814 23 A HN 0.360 nan 8.150 nan 0.000 0.444 24 V N -0.536 119.403 119.914 0.043 0.000 2.346 24 V HA -0.105 3.849 4.120 -0.277 0.000 0.244 24 V C 3.022 179.154 176.094 0.064 0.000 1.037 24 V CA 1.584 63.908 62.300 0.040 0.000 1.029 24 V CB -1.165 30.682 31.823 0.040 0.000 0.663 24 V HN 0.574 nan 8.190 nan 0.000 0.454 25 A N -0.257 122.639 122.820 0.126 0.000 1.908 25 A HA -0.220 3.934 4.320 -0.277 0.000 0.218 25 A C 2.488 180.164 177.584 0.153 0.000 1.181 25 A CA 2.302 54.470 52.037 0.218 0.000 0.627 25 A CB -0.773 18.449 19.000 0.371 0.000 0.818 25 A HN 0.474 nan 8.150 nan 0.000 0.445 26 S N -0.604 115.103 115.700 0.011 0.000 2.365 26 S HA -0.225 4.079 4.470 -0.277 0.000 0.221 26 S C 2.067 176.588 174.600 -0.132 0.000 1.037 26 S CA 1.866 59.916 58.200 -0.250 0.000 1.060 26 S CB -0.364 62.714 63.200 -0.203 0.000 0.974 26 S HN 0.744 nan 8.310 nan 0.000 0.427 27 E N 0.955 121.120 120.200 -0.057 0.000 2.110 27 E HA -0.093 4.091 4.350 -0.277 0.000 0.193 27 E C 1.803 178.414 176.600 0.018 0.000 0.988 27 E CA 1.084 57.476 56.400 -0.014 0.000 0.804 27 E CB -0.355 29.336 29.700 -0.015 0.000 0.745 27 E HN 0.279 nan 8.360 nan 0.000 0.458 28 V N 0.537 120.458 119.914 0.013 0.000 2.427 28 V HA -0.167 3.787 4.120 -0.277 0.000 0.248 28 V C 2.307 178.407 176.094 0.011 0.000 1.051 28 V CA 1.654 63.961 62.300 0.010 0.000 1.048 28 V CB -0.721 31.114 31.823 0.019 0.000 0.666 28 V HN 0.457 nan 8.190 nan 0.000 0.456 29 A N -1.267 121.575 122.820 0.037 0.000 1.968 29 A HA -0.221 3.933 4.320 -0.277 0.000 0.217 29 A C 2.210 179.780 177.584 -0.024 0.000 1.169 29 A CA 1.555 53.620 52.037 0.046 0.000 0.638 29 A CB -0.804 18.259 19.000 0.105 0.000 0.812 29 A HN 0.686 nan 8.150 nan 0.000 0.446 30 H N -0.251 118.733 119.070 -0.143 0.000 2.321 30 H HA -0.128 4.260 4.556 -0.281 0.000 0.300 30 H C 2.068 177.217 175.328 -0.297 0.000 1.087 30 H CA 2.042 57.971 56.048 -0.198 0.000 1.319 30 H CB 0.029 29.694 29.762 -0.163 0.000 1.379 30 H HN 0.604 nan 8.280 nan 0.000 0.501 31 Q N 0.017 119.670 119.800 -0.244 0.000 2.167 31 Q HA -0.054 4.120 4.340 -0.277 0.000 0.202 31 Q C 2.270 178.105 176.000 -0.275 0.000 0.970 31 Q CA 0.977 56.611 55.803 -0.283 0.000 0.855 31 Q CB 0.265 28.938 28.738 -0.108 0.000 0.911 31 Q HN 0.487 nan 8.270 nan 0.000 0.438 32 L N -1.068 120.051 121.223 -0.173 0.000 2.607 32 L HA 0.128 4.302 4.340 -0.277 0.000 0.228 32 L C -0.362 176.527 176.870 0.031 0.000 1.123 32 L CA -0.061 54.751 54.840 -0.047 0.000 0.890 32 L CB -0.108 41.952 42.059 0.002 0.000 1.103 32 L HN 0.334 nan 8.230 nan 0.000 0.468 33 H N -0.695 118.345 119.070 -0.050 0.000 2.791 33 H HA -0.152 4.237 4.556 -0.278 0.000 0.302 33 H C 0.583 175.911 175.328 0.001 0.000 1.198 33 H CA 0.253 56.279 56.048 -0.036 0.000 1.145 33 H CB -1.154 28.579 29.762 -0.048 0.000 1.385 33 H HN 0.512 nan 8.280 nan 0.000 0.409 34 A N 0.326 123.199 122.820 0.089 0.000 2.286 34 A HA 0.811 4.965 4.320 -0.277 0.000 0.286 34 A C 0.765 178.419 177.584 0.117 0.000 1.097 34 A CA -0.084 52.011 52.037 0.097 0.000 0.821 34 A CB 0.670 19.734 19.000 0.108 0.000 1.076 34 A HN 0.643 nan 8.150 nan 0.000 0.490 35 A N 0.012 122.892 122.820 0.100 0.000 2.386 35 A HA 0.580 4.734 4.320 -0.277 0.000 0.248 35 A C -0.578 177.127 177.584 0.202 0.000 1.082 35 A CA 0.042 52.150 52.037 0.119 0.000 0.789 35 A CB -0.074 18.957 19.000 0.053 0.000 1.025 35 A HN 1.574 nan 8.150 nan 0.000 0.490 36 F N 1.779 121.752 119.950 0.037 0.000 2.573 36 F HA 0.587 4.931 4.527 -0.305 0.000 0.316 36 F C -1.623 174.203 175.800 0.043 0.000 1.148 36 F CA -0.942 57.081 58.000 0.040 0.000 0.940 36 F CB 1.670 40.698 39.000 0.048 0.000 1.214 36 F HN 0.516 nan 8.300 nan 0.000 0.448 37 L N 6.386 127.194 121.223 -0.691 0.000 2.406 37 L HA 0.439 4.613 4.340 -0.277 0.000 0.272 37 L C -1.322 175.070 176.870 -0.797 0.000 0.980 37 L CA -0.333 54.192 54.840 -0.525 0.000 0.831 37 L CB 1.336 43.264 42.059 -0.219 0.000 1.253 37 L HN 0.657 nan 8.230 nan 0.000 0.406 38 D N 3.183 123.153 120.400 -0.717 0.000 2.336 38 D HA 0.222 4.696 4.640 -0.277 0.000 0.249 38 D C 1.171 177.148 176.300 -0.538 0.000 1.213 38 D CA 0.468 54.043 54.000 -0.708 0.000 0.870 38 D CB 1.870 42.095 40.800 -0.958 0.000 1.076 38 D HN 0.784 nan 8.370 nan 0.000 0.483 39 G N 3.569 112.212 108.800 -0.263 0.000 2.498 39 G HA2 -0.245 3.549 3.960 -0.277 0.000 0.219 39 G HA3 -0.245 3.549 3.960 -0.277 0.000 0.219 39 G C 1.086 176.123 174.900 0.228 0.000 1.119 39 G CA 0.159 45.256 45.100 -0.005 0.000 0.766 39 G HN 0.476 nan 8.290 nan 0.000 0.552 40 D N 0.272 120.677 120.400 0.008 0.000 2.309 40 D HA -0.047 4.427 4.640 -0.277 0.000 0.212 40 D C 1.810 178.267 176.300 0.261 0.000 0.968 40 D CA 0.393 54.444 54.000 0.085 0.000 0.882 40 D CB -0.308 40.497 40.800 0.008 0.000 0.918 40 D HN 0.557 nan 8.370 nan 0.000 0.503 41 F N -0.247 119.786 119.950 0.138 0.000 2.780 41 F HA 0.040 4.404 4.527 -0.272 0.000 0.299 41 F C 1.767 177.637 175.800 0.117 0.000 1.146 41 F CA -0.289 57.774 58.000 0.105 0.000 1.428 41 F CB 0.351 39.398 39.000 0.079 0.000 1.115 41 F HN -0.066 nan 8.300 nan 0.000 0.583 42 L N -0.342 121.072 121.223 0.319 0.000 2.592 42 L HA 0.073 4.247 4.340 -0.277 0.000 0.227 42 L C 0.665 177.707 176.870 0.286 0.000 1.127 42 L CA 0.469 55.471 54.840 0.268 0.000 0.884 42 L CB -1.160 41.030 42.059 0.219 0.000 1.065 42 L HN 0.119 nan 8.230 nan 0.000 0.457 43 H N 1.974 121.143 119.070 0.164 0.000 2.964 43 H HA 0.095 4.486 4.556 -0.276 0.000 0.328 43 H C -1.698 173.665 175.328 0.057 0.000 1.030 43 H CA -1.139 54.905 56.048 -0.007 0.000 1.445 43 H CB 0.628 30.234 29.762 -0.260 0.000 1.449 43 H HN 0.026 nan 8.280 nan 0.000 0.581 44 P HA -0.008 nan 4.420 nan 0.000 0.269 44 P C 1.099 178.452 177.300 0.089 0.000 1.217 44 P CA -0.158 63.017 63.100 0.125 0.000 0.783 44 P CB 0.924 32.693 31.700 0.114 0.000 0.898 45 R N 2.045 122.581 120.500 0.060 0.000 2.113 45 R HA -0.245 3.929 4.340 -0.277 0.000 0.244 45 R C 2.247 178.557 176.300 0.017 0.000 1.142 45 R CA 1.934 58.054 56.100 0.034 0.000 0.953 45 R CB -0.295 30.021 30.300 0.026 0.000 0.860 45 R HN 0.375 nan 8.270 nan 0.000 0.438 46 R N 0.036 120.549 120.500 0.022 0.000 2.081 46 R HA -0.141 4.033 4.340 -0.277 0.000 0.235 46 R C 1.654 177.947 176.300 -0.011 0.000 1.131 46 R CA 1.961 58.066 56.100 0.009 0.000 0.960 46 R CB -0.222 30.090 30.300 0.020 0.000 0.856 46 R HN 0.312 nan 8.270 nan 0.000 0.436 47 N N 0.881 119.577 118.700 -0.007 0.000 2.104 47 N HA -0.160 4.414 4.740 -0.277 0.000 0.190 47 N C 1.749 177.168 175.510 -0.151 0.000 1.024 47 N CA 1.355 54.358 53.050 -0.079 0.000 0.853 47 N CB -0.266 38.185 38.487 -0.060 0.000 1.008 47 N HN 0.216 nan 8.380 nan 0.000 0.424 48 I N 1.689 122.193 120.570 -0.110 0.000 2.163 48 I HA -0.205 3.799 4.170 -0.277 0.000 0.243 48 I C 2.010 178.077 176.117 -0.083 0.000 1.085 48 I CA 1.319 62.553 61.300 -0.110 0.000 1.347 48 I CB -1.004 36.968 38.000 -0.047 0.000 1.044 48 I HN 0.221 nan 8.210 nan 0.000 0.408 49 E N 0.885 121.054 120.200 -0.053 0.000 2.031 49 E HA -0.254 3.930 4.350 -0.277 0.000 0.193 49 E C 2.121 178.693 176.600 -0.046 0.000 0.994 49 E CA 1.084 57.460 56.400 -0.039 0.000 0.800 49 E CB -0.336 29.350 29.700 -0.023 0.000 0.752 49 E HN 0.466 nan 8.360 nan 0.000 0.447 50 K N 0.595 120.964 120.400 -0.052 0.000 2.034 50 K HA -0.174 3.980 4.320 -0.277 0.000 0.214 50 K C 2.268 178.828 176.600 -0.066 0.000 1.051 50 K CA 1.893 58.149 56.287 -0.052 0.000 0.931 50 K CB -0.109 32.360 32.500 -0.053 0.000 0.715 50 K HN 0.043 nan 8.250 nan 0.000 0.446 51 M N -0.106 119.433 119.600 -0.101 0.000 2.175 51 M HA -0.093 4.221 4.480 -0.277 0.000 0.264 51 M C 2.325 178.582 176.300 -0.073 0.000 1.063 51 M CA 1.320 56.556 55.300 -0.106 0.000 1.119 51 M CB -0.209 32.288 32.600 -0.171 0.000 1.377 51 M HN 0.316 nan 8.290 nan 0.000 0.415 52 A N 0.532 123.313 122.820 -0.065 0.000 1.917 52 A HA -0.202 3.952 4.320 -0.277 0.000 0.219 52 A C 2.238 179.802 177.584 -0.033 0.000 1.182 52 A CA 2.290 54.301 52.037 -0.043 0.000 0.633 52 A CB -0.999 17.979 19.000 -0.036 0.000 0.819 52 A HN 0.583 nan 8.150 nan 0.000 0.448 53 S N -1.619 114.061 115.700 -0.033 0.000 2.603 53 S HA 0.310 4.614 4.470 -0.277 0.000 0.229 53 S C 1.438 176.024 174.600 -0.024 0.000 0.972 53 S CA 1.258 59.443 58.200 -0.025 0.000 0.935 53 S CB -0.463 62.724 63.200 -0.023 0.000 0.769 53 S HN 2.040 nan 8.310 nan 0.000 0.536 54 G N -0.005 108.778 108.800 -0.029 0.000 2.176 54 G HA2 -0.172 3.622 3.960 -0.277 0.000 0.232 54 G HA3 -0.172 3.622 3.960 -0.277 0.000 0.232 54 G C -0.273 174.613 174.900 -0.024 0.000 0.986 54 G CA 0.068 45.154 45.100 -0.024 0.000 0.643 54 G HN 0.532 nan 8.290 nan 0.000 0.522 55 E N 1.605 121.788 120.200 -0.029 0.000 2.266 55 E HA 0.466 4.650 4.350 -0.277 0.000 0.277 55 E C -2.098 174.481 176.600 -0.035 0.000 1.018 55 E CA -1.722 54.664 56.400 -0.025 0.000 0.840 55 E CB 1.847 31.535 29.700 -0.021 0.000 1.082 55 E HN 0.328 nan 8.360 nan 0.000 0.395 56 P HA 0.231 nan 4.420 nan 0.000 0.281 56 P C -0.058 177.227 177.300 -0.025 0.000 1.249 56 P CA -0.431 62.653 63.100 -0.027 0.000 0.810 56 P CB 1.070 32.769 31.700 -0.002 0.000 1.008 57 L N 2.382 123.581 121.223 -0.040 0.000 2.439 57 L HA 0.135 4.309 4.340 -0.277 0.000 0.269 57 L C 1.275 178.164 176.870 0.031 0.000 1.179 57 L CA -0.085 54.742 54.840 -0.021 0.000 0.828 57 L CB -0.129 41.900 42.059 -0.049 0.000 1.106 57 L HN 0.569 nan 8.230 nan 0.000 0.467 58 N N -0.556 118.172 118.700 0.047 0.000 2.563 58 N HA 0.170 4.744 4.740 -0.277 0.000 0.288 58 N C 0.027 175.602 175.510 0.109 0.000 1.246 58 N CA -0.739 52.356 53.050 0.074 0.000 0.946 58 N CB 0.565 39.086 38.487 0.056 0.000 1.213 58 N HN 0.333 nan 8.380 nan 0.000 0.578 59 D N -0.872 119.610 120.400 0.137 0.000 2.264 59 D HA -0.088 4.386 4.640 -0.277 0.000 0.208 59 D C 0.469 176.860 176.300 0.151 0.000 0.966 59 D CA 0.917 55.029 54.000 0.187 0.000 0.864 59 D CB -0.147 40.793 40.800 0.234 0.000 0.933 59 D HN 0.519 nan 8.370 nan 0.000 0.499 60 D N 0.735 121.199 120.400 0.106 0.000 2.144 60 D HA -0.111 4.363 4.640 -0.277 0.000 0.200 60 D C 1.364 177.724 176.300 0.099 0.000 0.978 60 D CA 0.713 54.768 54.000 0.093 0.000 0.833 60 D CB -0.075 40.764 40.800 0.065 0.000 0.961 60 D HN 0.236 nan 8.370 nan 0.000 0.470 61 D N 0.788 121.246 120.400 0.096 0.000 2.144 61 D HA -0.092 4.382 4.640 -0.277 0.000 0.199 61 D C 2.087 178.486 176.300 0.166 0.000 0.984 61 D CA 0.592 54.655 54.000 0.105 0.000 0.834 61 D CB -0.099 40.745 40.800 0.073 0.000 0.955 61 D HN 0.237 nan 8.370 nan 0.000 0.465 62 R N 0.614 121.219 120.500 0.175 0.000 2.115 62 R HA -0.022 4.152 4.340 -0.277 0.000 0.226 62 R C 2.196 178.595 176.300 0.165 0.000 1.100 62 R CA 0.532 56.778 56.100 0.244 0.000 0.980 62 R CB -0.011 30.345 30.300 0.093 0.000 0.875 62 R HN 0.113 nan 8.270 nan 0.000 0.445 63 K N 1.123 121.595 120.400 0.119 0.000 2.015 63 K HA -0.152 4.002 4.320 -0.277 0.000 0.216 63 K C -0.899 175.718 176.600 0.029 0.000 1.052 63 K CA 1.791 58.119 56.287 0.069 0.000 0.937 63 K CB -0.624 31.938 32.500 0.103 0.000 0.719 63 K HN 0.072 nan 8.250 nan 0.000 0.446 64 P HA -0.119 nan 4.420 nan 0.000 0.222 64 P C 0.732 178.081 177.300 0.082 0.000 1.153 64 P CA 0.738 63.874 63.100 0.061 0.000 0.798 64 P CB -0.199 31.551 31.700 0.083 0.000 0.796 65 W N 1.427 122.676 121.300 -0.085 0.000 2.353 65 W HA -0.142 4.352 4.660 -0.277 0.000 0.319 65 W C 1.922 178.325 176.519 -0.193 0.000 1.207 65 W CA 1.341 58.573 57.345 -0.188 0.000 1.291 65 W CB -1.345 27.916 29.460 -0.332 0.000 1.159 65 W HN -0.240 nan 8.180 nan 0.000 0.478 66 L N 0.564 121.471 121.223 -0.527 0.000 2.046 66 L HA -0.252 3.922 4.340 -0.277 0.000 0.208 66 L C 2.658 179.294 176.870 -0.390 0.000 1.077 66 L CA 1.993 56.413 54.840 -0.700 0.000 0.747 66 L CB -1.254 40.477 42.059 -0.547 0.000 0.896 66 L HN 0.120 nan 8.230 nan 0.000 0.432 67 Q N 0.456 120.122 119.800 -0.223 0.000 2.135 67 Q HA -0.187 3.987 4.340 -0.277 0.000 0.204 67 Q C 2.119 178.041 176.000 -0.130 0.000 0.981 67 Q CA 2.017 57.730 55.803 -0.149 0.000 0.856 67 Q CB -0.164 28.524 28.738 -0.083 0.000 0.902 67 Q HN 0.443 nan 8.270 nan 0.000 0.425 68 A N 0.092 122.841 122.820 -0.118 0.000 1.929 68 A HA -0.056 4.098 4.320 -0.277 0.000 0.216 68 A C 2.094 179.614 177.584 -0.107 0.000 1.176 68 A CA 0.988 52.984 52.037 -0.068 0.000 0.628 68 A CB -0.663 18.338 19.000 0.003 0.000 0.816 68 A HN 0.487 nan 8.150 nan 0.000 0.444 69 L N -0.238 120.845 121.223 -0.234 0.000 2.083 69 L HA -0.237 3.937 4.340 -0.277 0.000 0.209 69 L C 2.442 179.201 176.870 -0.184 0.000 1.083 69 L CA 1.998 56.685 54.840 -0.254 0.000 0.752 69 L CB -0.462 41.310 42.059 -0.478 0.000 0.899 69 L HN 0.691 nan 8.230 nan 0.000 0.433 70 N N -0.307 118.279 118.700 -0.190 0.000 2.043 70 N HA -0.248 4.326 4.740 -0.277 0.000 0.193 70 N C 1.370 176.845 175.510 -0.058 0.000 1.037 70 N CA 1.868 54.833 53.050 -0.142 0.000 0.851 70 N CB 0.097 38.488 38.487 -0.159 0.000 1.027 70 N HN 0.223 nan 8.380 nan 0.000 0.422 71 D N -0.005 120.374 120.400 -0.034 0.000 2.178 71 D HA -0.087 4.387 4.640 -0.277 0.000 0.201 71 D C 1.811 178.168 176.300 0.096 0.000 0.980 71 D CA 1.073 55.117 54.000 0.074 0.000 0.842 71 D CB -0.470 40.361 40.800 0.053 0.000 0.948 71 D HN 0.483 nan 8.370 nan 0.000 0.472 72 A N 1.000 123.827 122.820 0.011 0.000 1.898 72 A HA 0.025 4.179 4.320 -0.277 0.000 0.216 72 A C 2.318 179.892 177.584 -0.017 0.000 1.181 72 A CA 1.929 53.963 52.037 -0.004 0.000 0.620 72 A CB -0.751 18.234 19.000 -0.026 0.000 0.819 72 A HN 0.221 nan 8.150 nan 0.000 0.442 73 A N -1.055 121.742 122.820 -0.037 0.000 1.940 73 A HA -0.094 4.060 4.320 -0.277 0.000 0.219 73 A C 2.016 179.604 177.584 0.007 0.000 1.176 73 A CA 1.735 53.739 52.037 -0.056 0.000 0.631 73 A CB -0.738 18.200 19.000 -0.104 0.000 0.814 73 A HN 0.662 nan 8.150 nan 0.000 0.446 74 F N 1.085 120.965 119.950 -0.116 0.000 2.134 74 F HA -0.093 4.266 4.527 -0.280 0.000 0.299 74 F C 2.492 178.246 175.800 -0.076 0.000 1.097 74 F CA 0.968 58.906 58.000 -0.103 0.000 1.264 74 F CB -0.722 38.222 39.000 -0.092 0.000 1.001 74 F HN 0.249 nan 8.300 nan 0.000 0.479 75 A N 0.347 123.074 122.820 -0.155 0.000 1.898 75 A HA -0.172 3.982 4.320 -0.277 0.000 0.216 75 A C 2.309 179.791 177.584 -0.170 0.000 1.181 75 A CA 1.787 53.687 52.037 -0.229 0.000 0.620 75 A CB -0.782 18.160 19.000 -0.097 0.000 0.819 75 A HN 0.469 nan 8.150 nan 0.000 0.442 76 M N -0.195 119.342 119.600 -0.104 0.000 2.108 76 M HA -0.250 4.064 4.480 -0.277 0.000 0.261 76 M C 2.258 178.502 176.300 -0.093 0.000 1.066 76 M CA 2.028 57.278 55.300 -0.082 0.000 1.107 76 M CB -0.497 32.064 32.600 -0.065 0.000 1.356 76 M HN 0.678 nan 8.290 nan 0.000 0.406 77 Q N -0.231 119.509 119.800 -0.100 0.000 2.488 77 Q HA -0.025 4.149 4.340 -0.277 0.000 0.211 77 Q C 1.623 177.634 176.000 0.019 0.000 0.967 77 Q CA 0.862 56.635 55.803 -0.050 0.000 0.926 77 Q CB -0.318 28.381 28.738 -0.064 0.000 0.992 77 Q HN 0.277 nan 8.270 nan 0.000 0.506 78 R N 0.587 121.029 120.500 -0.097 0.000 2.075 78 R HA -0.023 4.151 4.340 -0.277 0.000 0.232 78 R C 1.346 177.668 176.300 0.037 0.000 1.126 78 R CA 1.882 57.932 56.100 -0.083 0.000 0.963 78 R CB -0.538 29.650 30.300 -0.187 0.000 0.858 78 R HN 0.646 nan 8.270 nan 0.000 0.435 79 T N -2.918 111.629 114.554 -0.012 0.000 3.091 79 T HA 0.283 4.467 4.350 -0.277 0.000 0.277 79 T C 0.285 174.910 174.700 -0.125 0.000 0.996 79 T CA -0.550 61.539 62.100 -0.018 0.000 0.897 79 T CB 0.297 69.148 68.868 -0.028 0.000 1.109 79 T HN -0.031 nan 8.240 nan 0.000 0.534 80 N N 0.904 119.450 118.700 -0.258 0.000 2.249 80 N HA 0.364 4.938 4.740 -0.277 0.000 0.296 80 N C 0.073 175.192 175.510 -0.652 0.000 1.051 80 N CA -0.601 52.255 53.050 -0.325 0.000 0.815 80 N CB 3.014 41.419 38.487 -0.136 0.000 1.487 80 N HN -0.027 nan 8.380 nan 0.000 0.475 81 K N 0.174 120.255 120.400 -0.532 0.000 2.076 81 K HA 0.121 4.275 4.320 -0.277 0.000 0.204 81 K C 0.212 176.762 176.600 -0.083 0.000 1.051 81 K CA 0.874 56.920 56.287 -0.402 0.000 0.949 81 K CB 0.381 32.811 32.500 -0.118 0.000 0.726 81 K HN 0.271 nan 8.250 nan 0.000 0.443 82 V N 1.057 120.960 119.914 -0.018 0.000 2.448 82 V HA 0.243 4.197 4.120 -0.277 0.000 0.295 82 V C -0.739 175.401 176.094 0.076 0.000 1.025 82 V CA -0.706 61.660 62.300 0.109 0.000 0.859 82 V CB 1.724 33.647 31.823 0.167 0.000 0.988 82 V HN -0.031 nan 8.190 nan 0.000 0.431 83 S N 5.635 121.385 115.700 0.083 0.000 2.552 83 S HA 0.713 5.017 4.470 -0.277 0.000 0.314 83 S C -0.598 174.061 174.600 0.098 0.000 1.099 83 S CA -0.490 57.739 58.200 0.047 0.000 1.070 83 S CB 1.032 64.208 63.200 -0.040 0.000 0.998 83 S HN 0.526 nan 8.310 nan 0.000 0.474 84 L N 4.289 125.573 121.223 0.102 0.000 2.317 84 L HA 0.657 4.831 4.340 -0.277 0.000 0.281 84 L C -0.727 176.093 176.870 -0.084 0.000 1.024 84 L CA -0.610 54.286 54.840 0.093 0.000 0.810 84 L CB 1.254 43.428 42.059 0.193 0.000 1.240 84 L HN 0.495 nan 8.230 nan 0.000 0.427 85 I N 2.813 123.320 120.570 -0.104 0.000 2.499 85 I HA 0.323 4.327 4.170 -0.277 0.000 0.288 85 I C -0.608 175.416 176.117 -0.154 0.000 1.048 85 I CA -0.743 60.432 61.300 -0.207 0.000 1.062 85 I CB 2.633 40.531 38.000 -0.170 0.000 1.238 85 I HN 0.193 nan 8.210 nan 0.000 0.426 86 V N 5.347 125.126 119.914 -0.226 0.000 2.432 86 V HA 0.360 4.314 4.120 -0.277 0.000 0.275 86 V C -0.396 175.675 176.094 -0.037 0.000 1.043 86 V CA -0.220 62.026 62.300 -0.092 0.000 0.925 86 V CB 1.286 33.056 31.823 -0.089 0.000 0.985 86 V HN 0.865 nan 8.190 nan 0.000 0.466 87 C N 4.412 123.737 119.300 0.042 0.000 2.924 87 C HA 0.312 4.606 4.460 -0.277 0.000 0.400 87 C C 1.482 176.553 174.990 0.136 0.000 1.032 87 C CA -0.008 59.070 59.018 0.100 0.000 1.236 87 C CB 1.037 28.782 27.740 0.008 0.000 1.660 87 C HN 1.044 nan 8.230 nan 0.000 0.510 88 S N 3.910 119.712 115.700 0.169 0.000 2.442 88 S HA -0.001 4.303 4.470 -0.277 0.000 0.236 88 S C 1.470 176.147 174.600 0.129 0.000 1.007 88 S CA 1.288 59.574 58.200 0.142 0.000 0.965 88 S CB -0.363 62.923 63.200 0.143 0.000 0.773 88 S HN 2.605 nan 8.310 nan 0.000 0.504 89 A N 1.005 123.938 122.820 0.189 0.000 2.550 89 A HA -0.185 3.969 4.320 -0.277 0.000 0.298 89 A C 1.186 178.806 177.584 0.060 0.000 1.485 89 A CA 1.152 53.305 52.037 0.193 0.000 0.780 89 A CB -2.423 16.645 19.000 0.113 0.000 1.045 89 A HN 0.677 nan 8.150 nan 0.000 0.423 90 L N -1.596 119.683 121.223 0.093 0.000 2.079 90 L HA -0.127 4.047 4.340 -0.277 0.000 0.210 90 L C 1.453 178.160 176.870 -0.272 0.000 1.081 90 L CA 1.649 56.427 54.840 -0.103 0.000 0.752 90 L CB -0.326 41.715 42.059 -0.030 0.000 0.896 90 L HN 0.526 nan 8.230 nan 0.000 0.433 91 K N 0.131 120.224 120.400 -0.512 0.000 2.143 91 K HA 0.089 4.243 4.320 -0.277 0.000 0.272 91 K C 0.760 177.096 176.600 -0.441 0.000 1.001 91 K CA -0.275 55.631 56.287 -0.635 0.000 0.915 91 K CB 2.034 33.843 32.500 -1.152 0.000 1.047 91 K HN -0.144 nan 8.250 nan 0.000 0.458 92 K N 2.021 122.246 120.400 -0.292 0.000 2.020 92 K HA -0.291 3.863 4.320 -0.277 0.000 0.212 92 K C 1.912 178.434 176.600 -0.130 0.000 1.050 92 K CA 1.772 57.933 56.287 -0.210 0.000 0.929 92 K CB -0.177 32.238 32.500 -0.142 0.000 0.714 92 K HN 0.652 nan 8.250 nan 0.000 0.443 93 H N -1.051 117.909 119.070 -0.183 0.000 2.353 93 H HA -0.204 4.188 4.556 -0.275 0.000 0.298 93 H C 1.576 176.944 175.328 0.068 0.000 1.103 93 H CA 2.118 58.130 56.048 -0.060 0.000 1.293 93 H CB 0.035 29.776 29.762 -0.034 0.000 1.372 93 H HN 0.329 nan 8.280 nan 0.000 0.501 94 Y N 1.000 121.208 120.300 -0.154 0.000 2.181 94 Y HA -0.120 4.262 4.550 -0.280 0.000 0.288 94 Y C 2.852 178.630 175.900 -0.202 0.000 1.146 94 Y CA 0.787 58.756 58.100 -0.219 0.000 1.164 94 Y CB -0.677 37.720 38.460 -0.105 0.000 0.982 94 Y HN 0.214 nan 8.280 nan 0.000 0.515 95 R N -0.057 120.422 120.500 -0.035 0.000 2.115 95 R HA -0.127 4.047 4.340 -0.277 0.000 0.230 95 R C 1.576 177.910 176.300 0.057 0.000 1.111 95 R CA 1.374 57.429 56.100 -0.075 0.000 0.976 95 R CB -0.272 29.661 30.300 -0.611 0.000 0.870 95 R HN 0.326 nan 8.270 nan 0.000 0.445 96 D N 0.961 121.332 120.400 -0.047 0.000 2.149 96 D HA -0.093 4.381 4.640 -0.277 0.000 0.201 96 D C 2.039 178.299 176.300 -0.068 0.000 0.972 96 D CA 0.879 54.861 54.000 -0.030 0.000 0.835 96 D CB -0.114 40.667 40.800 -0.031 0.000 0.966 96 D HN 0.159 nan 8.370 nan 0.000 0.476 97 L N 0.414 121.537 121.223 -0.166 0.000 2.042 97 L HA -0.173 4.001 4.340 -0.277 0.000 0.210 97 L C 2.555 179.345 176.870 -0.133 0.000 1.076 97 L CA 0.813 55.539 54.840 -0.190 0.000 0.749 97 L CB -0.342 41.542 42.059 -0.292 0.000 0.893 97 L HN 0.047 nan 8.230 nan 0.000 0.432 98 L N -1.002 120.175 121.223 -0.077 0.000 2.072 98 L HA -0.159 4.015 4.340 -0.277 0.000 0.205 98 L C 2.784 179.614 176.870 -0.068 0.000 1.079 98 L CA 1.029 55.823 54.840 -0.076 0.000 0.752 98 L CB -0.429 41.629 42.059 -0.003 0.000 0.906 98 L HN 0.170 nan 8.230 nan 0.000 0.436 99 R N 0.336 120.848 120.500 0.020 0.000 2.105 99 R HA -0.152 4.022 4.340 -0.277 0.000 0.239 99 R C 0.806 177.073 176.300 -0.056 0.000 1.135 99 R CA 0.553 56.651 56.100 -0.003 0.000 0.967 99 R CB -0.218 30.125 30.300 0.072 0.000 0.861 99 R HN 0.268 nan 8.270 nan 0.000 0.442 100 E N 0.087 120.248 120.200 -0.065 0.000 2.603 100 E HA -0.072 4.112 4.350 -0.277 0.000 0.242 100 E C 0.437 176.962 176.600 -0.125 0.000 1.083 100 E CA 0.682 57.032 56.400 -0.083 0.000 0.950 100 E CB 0.032 29.682 29.700 -0.084 0.000 0.952 100 E HN 0.479 nan 8.360 nan 0.000 0.498 101 G N 4.353 113.082 108.800 -0.117 0.000 2.157 101 G HA2 -0.254 3.540 3.960 -0.277 0.000 0.248 101 G HA3 -0.254 3.540 3.960 -0.277 0.000 0.248 101 G C -0.046 174.760 174.900 -0.157 0.000 0.979 101 G CA 0.034 45.036 45.100 -0.162 0.000 0.650 101 G HN 0.608 nan 8.290 nan 0.000 0.529 102 N N 0.658 119.286 118.700 -0.121 0.000 2.813 102 N HA 0.296 4.870 4.740 -0.277 0.000 0.282 102 N C -1.717 173.720 175.510 -0.121 0.000 1.748 102 N CA -0.852 52.125 53.050 -0.122 0.000 0.860 102 N CB 1.607 40.008 38.487 -0.145 0.000 1.204 102 N HN 0.207 nan 8.380 nan 0.000 0.490 103 P HA -0.075 nan 4.420 nan 0.000 0.226 103 P C 0.567 177.829 177.300 -0.063 0.000 1.153 103 P CA 1.014 64.102 63.100 -0.020 0.000 0.777 103 P CB 0.260 32.004 31.700 0.074 0.000 0.794 104 N N -0.228 118.369 118.700 -0.172 0.000 2.313 104 N HA 0.034 4.608 4.740 -0.277 0.000 0.207 104 N C 0.098 175.089 175.510 -0.865 0.000 1.141 104 N CA -0.250 52.562 53.050 -0.397 0.000 0.830 104 N CB -0.502 37.815 38.487 -0.283 0.000 1.008 104 N HN 0.220 nan 8.380 nan 0.000 0.481 105 L N 0.872 121.779 121.223 -0.527 0.000 2.322 105 L HA 0.519 4.693 4.340 -0.277 0.000 0.279 105 L C -0.182 176.468 176.870 -0.367 0.000 1.036 105 L CA -0.358 54.159 54.840 -0.538 0.000 0.807 105 L CB 1.467 43.281 42.059 -0.408 0.000 1.226 105 L HN 0.264 nan 8.230 nan 0.000 0.433 106 S N 2.348 117.858 115.700 -0.317 0.000 2.651 106 S HA 0.677 4.981 4.470 -0.277 0.000 0.279 106 S C -1.049 173.400 174.600 -0.253 0.000 1.148 106 S CA -0.757 57.377 58.200 -0.111 0.000 0.837 106 S CB 1.343 64.696 63.200 0.255 0.000 1.138 106 S HN 0.352 nan 8.310 nan 0.000 0.478 107 F N 0.328 120.366 119.950 0.147 0.000 2.492 107 F HA 0.640 5.007 4.527 -0.267 0.000 0.327 107 F C 0.060 175.967 175.800 0.179 0.000 1.079 107 F CA -1.054 57.028 58.000 0.136 0.000 0.967 107 F CB 1.533 40.574 39.000 0.068 0.000 1.169 107 F HN 0.443 nan 8.300 nan 0.000 0.472 108 I N 3.269 124.044 120.570 0.342 0.000 2.437 108 I HA 0.104 4.108 4.170 -0.277 0.000 0.279 108 I C -1.210 175.077 176.117 0.283 0.000 1.028 108 I CA -0.842 60.607 61.300 0.249 0.000 1.142 108 I CB 0.838 38.927 38.000 0.148 0.000 1.266 108 I HN 0.474 nan 8.210 nan 0.000 0.461 109 Y N 7.564 127.932 120.300 0.113 0.000 2.531 109 Y HA 0.263 4.642 4.550 -0.284 0.000 0.347 109 Y C -0.210 175.718 175.900 0.048 0.000 1.024 109 Y CA -0.783 57.359 58.100 0.071 0.000 1.306 109 Y CB 0.555 39.042 38.460 0.045 0.000 1.149 109 Y HN 0.398 nan 8.280 nan 0.000 0.527 110 L N 8.119 129.453 121.223 0.184 0.000 2.404 110 L HA 0.190 4.364 4.340 -0.277 0.000 0.277 110 L C 0.383 177.105 176.870 -0.247 0.000 1.184 110 L CA -0.062 54.759 54.840 -0.033 0.000 1.013 110 L CB -0.136 41.958 42.059 0.059 0.000 1.318 110 L HN 0.510 nan 8.230 nan 0.000 0.435 111 K N 2.336 122.375 120.400 -0.602 0.000 2.205 111 K HA 0.687 4.841 4.320 -0.277 0.000 0.279 111 K C -0.072 176.390 176.600 -0.230 0.000 1.027 111 K CA -0.247 55.600 56.287 -0.733 0.000 0.932 111 K CB 1.440 33.329 32.500 -1.018 0.000 1.032 111 K HN 0.538 nan 8.250 nan 0.000 0.466 112 G N 2.523 111.291 108.800 -0.054 0.000 2.466 112 G HA2 0.191 3.985 3.960 -0.277 0.000 0.291 112 G HA3 0.191 3.985 3.960 -0.277 0.000 0.291 112 G C -1.830 173.209 174.900 0.233 0.000 1.460 112 G CA -0.830 44.305 45.100 0.058 0.000 0.791 112 G HN 0.737 nan 8.290 nan 0.000 0.505 113 D N -0.935 119.578 120.400 0.187 0.000 2.478 113 D HA 0.551 5.025 4.640 -0.277 0.000 0.263 113 D C 1.275 177.619 176.300 0.072 0.000 1.153 113 D CA -0.924 53.205 54.000 0.216 0.000 1.038 113 D CB 0.823 41.686 40.800 0.105 0.000 1.120 113 D HN 0.188 nan 8.370 nan 0.000 0.564 114 F N 0.586 120.273 119.950 -0.438 0.000 2.015 114 F HA -0.272 4.089 4.527 -0.276 0.000 0.297 114 F C 1.710 177.396 175.800 -0.190 0.000 1.141 114 F CA 2.290 59.989 58.000 -0.502 0.000 1.192 114 F CB -0.403 38.251 39.000 -0.576 0.000 0.957 114 F HN 0.263 nan 8.300 nan 0.000 0.491 115 D N -0.038 120.374 120.400 0.021 0.000 2.149 115 D HA -0.203 4.271 4.640 -0.277 0.000 0.194 115 D C 2.442 178.656 176.300 -0.142 0.000 1.001 115 D CA 1.957 55.926 54.000 -0.051 0.000 0.849 115 D CB -0.852 39.957 40.800 0.015 0.000 0.939 115 D HN 0.267 nan 8.370 nan 0.000 0.449 116 V N 1.037 120.898 119.914 -0.089 0.000 2.358 116 V HA -0.187 3.767 4.120 -0.277 0.000 0.246 116 V C 2.522 178.548 176.094 -0.114 0.000 1.047 116 V CA 1.068 63.321 62.300 -0.079 0.000 1.035 116 V CB -0.316 31.491 31.823 -0.026 0.000 0.658 116 V HN 0.214 nan 8.190 nan 0.000 0.452 117 I N 0.179 120.677 120.570 -0.119 0.000 2.286 117 I HA -0.218 3.786 4.170 -0.277 0.000 0.245 117 I C 2.614 178.575 176.117 -0.259 0.000 1.104 117 I CA 1.850 63.084 61.300 -0.109 0.000 1.397 117 I CB -0.481 37.540 38.000 0.035 0.000 1.072 117 I HN 0.475 nan 8.210 nan 0.000 0.417 118 E N 1.718 121.626 120.200 -0.487 0.000 2.033 118 E HA -0.320 3.864 4.350 -0.277 0.000 0.199 118 E C 2.277 178.542 176.600 -0.559 0.000 1.011 118 E CA 2.574 58.553 56.400 -0.702 0.000 0.815 118 E CB -0.134 29.056 29.700 -0.851 0.000 0.755 118 E HN 0.452 nan 8.360 nan 0.000 0.451 119 S N 0.449 115.928 115.700 -0.368 0.000 2.378 119 S HA -0.306 3.998 4.470 -0.277 0.000 0.229 119 S C 2.120 176.586 174.600 -0.224 0.000 1.052 119 S CA 1.761 59.803 58.200 -0.263 0.000 1.084 119 S CB -0.602 62.499 63.200 -0.164 0.000 0.950 119 S HN 0.350 nan 8.310 nan 0.000 0.440 120 R N 0.741 121.135 120.500 -0.176 0.000 2.096 120 R HA 0.125 4.299 4.340 -0.277 0.000 0.235 120 R C 2.552 178.784 176.300 -0.113 0.000 1.127 120 R CA 1.646 57.675 56.100 -0.118 0.000 0.968 120 R CB -0.636 29.617 30.300 -0.079 0.000 0.861 120 R HN 0.455 nan 8.270 nan 0.000 0.440 121 L N 0.654 121.789 121.223 -0.147 0.000 2.017 121 L HA -0.201 3.973 4.340 -0.277 0.000 0.208 121 L C 2.296 179.155 176.870 -0.019 0.000 1.073 121 L CA 1.425 56.217 54.840 -0.079 0.000 0.745 121 L CB -0.350 41.719 42.059 0.016 0.000 0.894 121 L HN 0.140 nan 8.230 nan 0.000 0.432 122 K N 0.048 120.343 120.400 -0.173 0.000 2.152 122 K HA -0.149 4.005 4.320 -0.277 0.000 0.206 122 K C 1.824 178.407 176.600 -0.028 0.000 1.048 122 K CA 1.340 57.560 56.287 -0.112 0.000 0.933 122 K CB -0.198 32.112 32.500 -0.315 0.000 0.721 122 K HN 0.289 nan 8.250 nan 0.000 0.447 123 A N 1.592 124.379 122.820 -0.055 0.000 2.252 123 A HA -0.030 4.124 4.320 -0.277 0.000 0.207 123 A C 0.294 177.881 177.584 0.006 0.000 1.194 123 A CA 0.103 52.123 52.037 -0.029 0.000 0.809 123 A CB -0.205 18.768 19.000 -0.045 0.000 0.814 123 A HN 0.164 nan 8.150 nan 0.000 0.482 124 R N 0.908 121.430 120.500 0.036 0.000 2.316 124 R HA 0.171 4.345 4.340 -0.277 0.000 0.314 124 R C -0.021 176.336 176.300 0.095 0.000 1.069 124 R CA -0.216 55.915 56.100 0.053 0.000 0.959 124 R CB 0.523 30.841 30.300 0.030 0.000 0.987 124 R HN 0.267 nan 8.270 nan 0.000 0.446 125 K N 1.265 121.703 120.400 0.064 0.000 2.451 125 K HA -0.013 4.141 4.320 -0.277 0.000 0.280 125 K C 0.972 177.630 176.600 0.095 0.000 1.020 125 K CA 1.257 57.583 56.287 0.065 0.000 1.008 125 K CB 0.403 32.928 32.500 0.042 0.000 0.917 125 K HN 0.791 nan 8.250 nan 0.000 0.478 126 G N 2.493 111.353 108.800 0.100 0.000 2.234 126 G HA2 -0.315 3.479 3.960 -0.277 0.000 0.260 126 G HA3 -0.315 3.479 3.960 -0.277 0.000 0.260 126 G C -0.061 174.939 174.900 0.168 0.000 0.987 126 G CA 0.405 45.574 45.100 0.115 0.000 0.625 126 G HN 0.839 nan 8.290 nan 0.000 0.532 127 H N -0.411 118.715 119.070 0.094 0.000 2.742 127 H HA 0.397 4.788 4.556 -0.275 0.000 0.302 127 H C -0.616 174.813 175.328 0.168 0.000 1.069 127 H CA -0.578 55.546 56.048 0.127 0.000 1.446 127 H CB 0.151 29.977 29.762 0.106 0.000 1.462 127 H HN 0.078 nan 8.280 nan 0.000 0.499 128 F N 7.765 127.441 119.950 -0.456 0.000 2.405 128 F HA 0.102 4.463 4.527 -0.277 0.000 0.358 128 F C -0.651 174.817 175.800 -0.553 0.000 1.151 128 F CA -0.712 57.085 58.000 -0.339 0.000 1.161 128 F CB -0.204 38.685 39.000 -0.185 0.000 1.245 128 F HN 0.471 nan 8.300 nan 0.000 0.545 129 F N 6.746 126.284 119.950 -0.687 0.000 2.541 129 F HA 0.233 4.593 4.527 -0.278 0.000 0.378 129 F C -0.308 175.380 175.800 -0.186 0.000 1.068 129 F CA -0.269 57.533 58.000 -0.331 0.000 1.199 129 F CB 0.211 39.124 39.000 -0.145 0.000 1.091 129 F HN 0.333 nan 8.300 nan 0.000 0.555 130 K N 5.634 125.554 120.400 -0.799 0.000 2.334 130 K HA 0.162 4.316 4.320 -0.277 0.000 0.265 130 K C 1.144 177.170 176.600 -0.958 0.000 1.039 130 K CA -0.294 55.642 56.287 -0.584 0.000 0.920 130 K CB 1.173 33.557 32.500 -0.194 0.000 1.160 130 K HN 0.721 nan 8.250 nan 0.000 0.451 131 T N 1.484 115.585 114.554 -0.756 0.000 2.685 131 T HA -0.242 3.942 4.350 -0.277 0.000 0.268 131 T C 1.761 176.433 174.700 -0.047 0.000 1.034 131 T CA 1.510 63.420 62.100 -0.315 0.000 1.149 131 T CB -0.071 68.854 68.868 0.095 0.000 0.860 131 T HN 0.493 nan 8.240 nan 0.000 0.449 132 Q N 0.321 120.090 119.800 -0.053 0.000 2.135 132 Q HA -0.085 4.089 4.340 -0.277 0.000 0.204 132 Q C 2.197 178.234 176.000 0.062 0.000 0.981 132 Q CA 1.285 57.102 55.803 0.024 0.000 0.856 132 Q CB -0.491 28.252 28.738 0.007 0.000 0.902 132 Q HN 0.390 nan 8.270 nan 0.000 0.425 133 M N -0.467 119.144 119.600 0.018 0.000 2.115 133 M HA -0.198 4.116 4.480 -0.277 0.000 0.258 133 M C 1.855 178.260 176.300 0.174 0.000 1.071 133 M CA 1.693 57.036 55.300 0.071 0.000 1.100 133 M CB -0.852 31.770 32.600 0.036 0.000 1.292 133 M HN 0.452 nan 8.290 nan 0.000 0.415 134 L N 0.463 121.835 121.223 0.249 0.000 2.083 134 L HA -0.120 4.054 4.340 -0.277 0.000 0.209 134 L C 2.331 179.536 176.870 0.558 0.000 1.083 134 L CA 1.357 56.451 54.840 0.424 0.000 0.752 134 L CB -0.968 41.351 42.059 0.433 0.000 0.899 134 L HN 0.180 nan 8.230 nan 0.000 0.433 135 V N -0.726 119.466 119.914 0.463 0.000 2.332 135 V HA -0.334 3.620 4.120 -0.277 0.000 0.248 135 V C 2.443 178.682 176.094 0.240 0.000 1.055 135 V CA 2.300 64.770 62.300 0.283 0.000 1.038 135 V CB -0.917 30.971 31.823 0.109 0.000 0.651 135 V HN 0.547 nan 8.190 nan 0.000 0.450 136 T N -1.136 113.536 114.554 0.197 0.000 2.867 136 T HA -0.168 4.016 4.350 -0.277 0.000 0.268 136 T C 1.954 176.759 174.700 0.176 0.000 1.057 136 T CA 0.976 63.166 62.100 0.150 0.000 1.136 136 T CB -0.199 68.734 68.868 0.107 0.000 0.874 136 T HN 0.416 nan 8.240 nan 0.000 0.466 137 Q N 0.282 120.219 119.800 0.229 0.000 2.061 137 Q HA -0.054 4.120 4.340 -0.277 0.000 0.204 137 Q C 2.074 178.163 176.000 0.149 0.000 0.984 137 Q CA 1.463 57.377 55.803 0.185 0.000 0.846 137 Q CB -0.555 28.312 28.738 0.214 0.000 0.902 137 Q HN 0.523 nan 8.270 nan 0.000 0.421 138 F N 1.486 121.528 119.950 0.152 0.000 2.186 138 F HA -0.111 4.251 4.527 -0.275 0.000 0.299 138 F C 2.281 178.125 175.800 0.072 0.000 1.090 138 F CA 1.004 59.082 58.000 0.130 0.000 1.307 138 F CB -0.160 38.943 39.000 0.172 0.000 1.019 138 F HN 0.161 nan 8.300 nan 0.000 0.489 139 E N -0.649 119.679 120.200 0.212 0.000 2.085 139 E HA -0.183 4.001 4.350 -0.277 0.000 0.194 139 E C 2.028 178.664 176.600 0.061 0.000 0.994 139 E CA 1.877 58.344 56.400 0.113 0.000 0.801 139 E CB -0.482 29.271 29.700 0.087 0.000 0.743 139 E HN 0.311 nan 8.360 nan 0.000 0.453 140 T N 1.340 115.926 114.554 0.054 0.000 2.951 140 T HA -0.044 4.140 4.350 -0.277 0.000 0.268 140 T C 0.635 175.306 174.700 -0.048 0.000 1.073 140 T CA 0.000 62.107 62.100 0.011 0.000 1.134 140 T CB -0.120 68.773 68.868 0.042 0.000 0.884 140 T HN -0.044 nan 8.240 nan 0.000 0.479 141 L N 2.942 124.124 121.223 -0.067 0.000 2.534 141 L HA 0.107 4.281 4.340 -0.277 0.000 0.271 141 L C -0.105 176.689 176.870 -0.126 0.000 1.178 141 L CA 0.457 55.212 54.840 -0.142 0.000 0.907 141 L CB -0.068 41.853 42.059 -0.229 0.000 1.164 141 L HN 0.145 nan 8.230 nan 0.000 0.482 142 Q N 5.064 124.758 119.800 -0.177 0.000 2.456 142 Q HA 0.275 4.449 4.340 -0.277 0.000 0.252 142 Q C -0.698 175.177 176.000 -0.210 0.000 1.042 142 Q CA -0.353 55.355 55.803 -0.160 0.000 0.766 142 Q CB 0.947 29.581 28.738 -0.173 0.000 1.196 142 Q HN 0.619 nan 8.270 nan 0.000 0.504 143 E N 3.315 123.418 120.200 -0.162 0.000 2.452 143 E HA 0.023 4.207 4.350 -0.277 0.000 0.261 143 E C -2.184 174.311 176.600 -0.175 0.000 0.987 143 E CA -1.448 54.836 56.400 -0.193 0.000 0.926 143 E CB 0.205 29.904 29.700 -0.002 0.000 0.934 143 E HN 0.249 nan 8.360 nan 0.000 0.452 144 P HA 0.039 nan 4.420 nan 0.000 0.269 144 P C -0.046 177.227 177.300 -0.044 0.000 1.252 144 P CA 0.049 63.054 63.100 -0.159 0.000 0.780 144 P CB 0.725 32.310 31.700 -0.192 0.000 0.829 145 G N 2.409 111.187 108.800 -0.036 0.000 2.588 145 G HA2 0.317 4.111 3.960 -0.277 0.000 0.278 145 G HA3 0.317 4.111 3.960 -0.277 0.000 0.278 145 G C 1.163 176.071 174.900 0.012 0.000 1.307 145 G CA -0.048 45.053 45.100 0.001 0.000 1.016 145 G HN 0.415 nan 8.290 nan 0.000 0.503 146 A N -0.224 122.609 122.820 0.021 0.000 1.972 146 A HA -0.080 4.074 4.320 -0.277 0.000 0.219 146 A C 1.971 179.568 177.584 0.022 0.000 1.169 146 A CA 2.147 54.200 52.037 0.026 0.000 0.635 146 A CB -0.477 18.538 19.000 0.025 0.000 0.810 146 A HN 0.705 nan 8.150 nan 0.000 0.446 147 D N 0.522 120.928 120.400 0.011 0.000 2.351 147 D HA -0.131 4.343 4.640 -0.277 0.000 0.216 147 D C 0.126 176.433 176.300 0.011 0.000 0.968 147 D CA 0.596 54.601 54.000 0.009 0.000 0.899 147 D CB -0.471 40.329 40.800 -0.000 0.000 0.907 147 D HN 0.586 nan 8.370 nan 0.000 0.514 148 E N 0.870 121.075 120.200 0.007 0.000 1.936 148 E HA 0.115 4.299 4.350 -0.277 0.000 0.267 148 E C 0.749 177.381 176.600 0.054 0.000 1.076 148 E CA -0.163 56.245 56.400 0.014 0.000 0.870 148 E CB 0.753 30.430 29.700 -0.038 0.000 1.093 148 E HN 0.259 nan 8.360 nan 0.000 0.411 149 T N -1.240 113.353 114.554 0.064 0.000 3.118 149 T HA -0.114 4.070 4.350 -0.277 0.000 0.260 149 T C 0.916 175.682 174.700 0.110 0.000 1.139 149 T CA 0.451 62.597 62.100 0.076 0.000 1.085 149 T CB -0.098 68.805 68.868 0.060 0.000 0.934 149 T HN 0.273 nan 8.240 nan 0.000 0.518 150 D N 0.916 121.406 120.400 0.150 0.000 2.336 150 D HA 0.156 4.630 4.640 -0.277 0.000 0.228 150 D C -0.055 176.411 176.300 0.277 0.000 1.120 150 D CA -0.430 53.692 54.000 0.203 0.000 0.839 150 D CB -0.315 40.613 40.800 0.214 0.000 0.932 150 D HN 0.308 nan 8.370 nan 0.000 0.509 151 V N 1.243 121.293 119.914 0.226 0.000 2.370 151 V HA 0.321 4.275 4.120 -0.277 0.000 0.283 151 V C 0.127 176.335 176.094 0.191 0.000 1.023 151 V CA -0.797 61.649 62.300 0.242 0.000 0.857 151 V CB 1.546 33.468 31.823 0.165 0.000 0.985 151 V HN 0.127 nan 8.190 nan 0.000 0.443 152 L N 5.220 126.567 121.223 0.206 0.000 2.334 152 L HA 0.709 4.883 4.340 -0.277 0.000 0.275 152 L C -0.539 176.416 176.870 0.143 0.000 1.036 152 L CA -0.799 54.126 54.840 0.143 0.000 0.807 152 L CB 1.982 44.109 42.059 0.113 0.000 1.231 152 L HN 0.322 nan 8.230 nan 0.000 0.438 153 V N 2.925 122.890 119.914 0.086 0.000 2.604 153 V HA 0.531 4.485 4.120 -0.277 0.000 0.305 153 V C -0.289 175.795 176.094 -0.015 0.000 1.043 153 V CA -0.620 61.707 62.300 0.044 0.000 0.888 153 V CB 2.399 34.238 31.823 0.028 0.000 0.995 153 V HN 0.426 nan 8.190 nan 0.000 0.429 154 V N 2.609 122.488 119.914 -0.059 0.000 2.656 154 V HA 0.412 4.366 4.120 -0.277 0.000 0.307 154 V C -0.539 175.494 176.094 -0.101 0.000 1.051 154 V CA -0.684 61.580 62.300 -0.061 0.000 0.893 154 V CB 2.236 34.038 31.823 -0.036 0.000 0.999 154 V HN 0.886 nan 8.190 nan 0.000 0.426 155 D N 3.790 124.146 120.400 -0.072 0.000 2.344 155 D HA 0.166 4.640 4.640 -0.277 0.000 0.253 155 D C 1.208 177.474 176.300 -0.055 0.000 1.255 155 D CA -0.113 53.846 54.000 -0.069 0.000 0.894 155 D CB 1.093 41.866 40.800 -0.045 0.000 1.067 155 D HN 0.620 nan 8.370 nan 0.000 0.492 156 I N 0.522 121.055 120.570 -0.061 0.000 2.928 156 I HA 0.031 4.035 4.170 -0.277 0.000 0.266 156 I C 0.850 176.952 176.117 -0.025 0.000 1.234 156 I CA 0.298 61.577 61.300 -0.035 0.000 1.483 156 I CB 0.111 38.096 38.000 -0.025 0.000 1.097 156 I HN 0.036 nan 8.210 nan 0.000 0.455 157 D N 2.594 122.979 120.400 -0.025 0.000 2.982 157 D HA 0.055 4.529 4.640 -0.277 0.000 0.238 157 D C -0.052 176.235 176.300 -0.020 0.000 1.168 157 D CA 0.291 54.279 54.000 -0.020 0.000 0.947 157 D CB -0.215 40.576 40.800 -0.016 0.000 1.147 157 D HN 0.677 nan 8.370 nan 0.000 0.450 158 Q N 0.202 119.989 119.800 -0.021 0.000 2.377 158 Q HA 0.453 4.627 4.340 -0.277 0.000 0.279 158 Q C -2.817 173.172 176.000 -0.018 0.000 1.049 158 Q CA -2.008 53.784 55.803 -0.019 0.000 0.825 158 Q CB 1.959 30.684 28.738 -0.020 0.000 1.401 158 Q HN -0.112 nan 8.270 nan 0.000 0.404 159 P HA -0.064 nan 4.420 nan 0.000 0.265 159 P C 0.668 177.959 177.300 -0.015 0.000 1.187 159 P CA -0.167 62.923 63.100 -0.016 0.000 0.766 159 P CB 0.471 32.161 31.700 -0.015 0.000 0.820 160 L N 4.059 125.274 121.223 -0.014 0.000 2.040 160 L HA -0.313 3.861 4.340 -0.277 0.000 0.228 160 L C 1.829 178.692 176.870 -0.012 0.000 1.092 160 L CA 2.161 56.993 54.840 -0.012 0.000 0.805 160 L CB -1.090 40.962 42.059 -0.012 0.000 0.905 160 L HN 0.415 nan 8.230 nan 0.000 0.443 161 E N -0.540 119.653 120.200 -0.012 0.000 2.204 161 E HA -0.096 4.088 4.350 -0.277 0.000 0.194 161 E C 2.177 178.769 176.600 -0.013 0.000 0.989 161 E CA 1.084 57.477 56.400 -0.012 0.000 0.824 161 E CB -0.775 28.918 29.700 -0.011 0.000 0.756 161 E HN 0.713 nan 8.360 nan 0.000 0.477 162 G N 1.425 110.216 108.800 -0.014 0.000 2.403 162 G HA2 -0.136 3.658 3.960 -0.277 0.000 0.216 162 G HA3 -0.136 3.658 3.960 -0.277 0.000 0.216 162 G C 1.832 176.721 174.900 -0.018 0.000 1.154 162 G CA 0.550 45.640 45.100 -0.016 0.000 0.784 162 G HN 0.180 nan 8.290 nan 0.000 0.538 163 V N 0.758 120.662 119.914 -0.017 0.000 2.343 163 V HA -0.183 3.771 4.120 -0.277 0.000 0.247 163 V C 3.010 179.094 176.094 -0.017 0.000 1.051 163 V CA 1.451 63.741 62.300 -0.017 0.000 1.036 163 V CB -0.417 31.398 31.823 -0.013 0.000 0.654 163 V HN 0.238 nan 8.190 nan 0.000 0.451 164 V N 0.464 120.370 119.914 -0.014 0.000 2.231 164 V HA -0.329 3.625 4.120 -0.277 0.000 0.248 164 V C 2.756 178.835 176.094 -0.024 0.000 1.054 164 V CA 2.385 64.676 62.300 -0.015 0.000 1.015 164 V CB -1.320 30.497 31.823 -0.011 0.000 0.638 164 V HN 0.569 nan 8.190 nan 0.000 0.444 165 A N -0.251 122.555 122.820 -0.023 0.000 1.908 165 A HA -0.244 3.910 4.320 -0.277 0.000 0.218 165 A C 2.447 180.011 177.584 -0.033 0.000 1.181 165 A CA 2.470 54.491 52.037 -0.027 0.000 0.627 165 A CB -0.842 18.145 19.000 -0.021 0.000 0.818 165 A HN 0.547 nan 8.150 nan 0.000 0.445 166 S N -0.422 115.259 115.700 -0.031 0.000 2.399 166 S HA -0.130 4.174 4.470 -0.277 0.000 0.231 166 S C 1.979 176.551 174.600 -0.047 0.000 1.022 166 S CA 1.753 59.932 58.200 -0.034 0.000 0.983 166 S CB -0.554 62.628 63.200 -0.030 0.000 0.803 166 S HN 0.726 nan 8.310 nan 0.000 0.480 167 T N 2.622 117.147 114.554 -0.048 0.000 2.701 167 T HA 0.101 4.285 4.350 -0.277 0.000 0.263 167 T C 1.769 176.406 174.700 -0.105 0.000 1.040 167 T CA 0.895 62.953 62.100 -0.070 0.000 1.147 167 T CB -0.388 68.451 68.868 -0.047 0.000 0.865 167 T HN 0.290 nan 8.240 nan 0.000 0.426 168 I N 0.994 121.517 120.570 -0.078 0.000 2.264 168 I HA -0.204 3.800 4.170 -0.277 0.000 0.248 168 I C 2.776 178.841 176.117 -0.086 0.000 1.111 168 I CA 1.433 62.684 61.300 -0.083 0.000 1.382 168 I CB -0.331 37.638 38.000 -0.052 0.000 1.060 168 I HN 0.369 nan 8.210 nan 0.000 0.418 169 E N 0.582 120.742 120.200 -0.067 0.000 2.077 169 E HA -0.181 4.003 4.350 -0.277 0.000 0.193 169 E C 2.236 178.793 176.600 -0.071 0.000 0.989 169 E CA 1.386 57.753 56.400 -0.056 0.000 0.800 169 E CB 0.204 29.880 29.700 -0.039 0.000 0.746 169 E HN 0.294 nan 8.360 nan 0.000 0.452 170 V N 1.174 121.034 119.914 -0.089 0.000 2.667 170 V HA -0.198 3.756 4.120 -0.277 0.000 0.252 170 V C 2.220 178.211 176.094 -0.172 0.000 1.065 170 V CA 1.055 63.297 62.300 -0.098 0.000 1.083 170 V CB -0.293 31.483 31.823 -0.078 0.000 0.692 170 V HN 0.323 nan 8.190 nan 0.000 0.468 171 I N -0.269 120.139 120.570 -0.270 0.000 2.286 171 I HA -0.179 3.825 4.170 -0.277 0.000 0.245 171 I C 2.387 178.406 176.117 -0.164 0.000 1.104 171 I CA 1.504 62.548 61.300 -0.427 0.000 1.397 171 I CB -0.140 37.578 38.000 -0.471 0.000 1.072 171 I HN 0.234 nan 8.210 nan 0.000 0.417 172 K N 0.495 120.835 120.400 -0.100 0.000 2.365 172 K HA -0.093 4.061 4.320 -0.277 0.000 0.197 172 K C 1.905 178.489 176.600 -0.026 0.000 1.042 172 K CA 0.225 56.488 56.287 -0.040 0.000 0.987 172 K CB 0.083 32.565 32.500 -0.031 0.000 0.779 172 K HN 0.086 nan 8.250 nan 0.000 0.484 173 K N 0.550 120.928 120.400 -0.038 0.000 2.286 173 K HA -0.125 4.029 4.320 -0.277 0.000 0.203 173 K C 0.381 176.975 176.600 -0.009 0.000 1.045 173 K CA 1.245 57.519 56.287 -0.021 0.000 0.935 173 K CB 0.105 32.591 32.500 -0.023 0.000 0.737 173 K HN 0.252 nan 8.250 nan 0.000 0.460 174 G N 0.000 108.795 108.800 -0.008 0.000 5.446 174 G HA2 0.000 3.794 3.960 -0.277 0.000 0.244 174 G HA3 0.000 3.794 3.960 -0.277 0.000 0.244 174 G CA 0.000 45.101 45.100 0.001 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925