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 2zl2_1_C DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQK 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.286 176.300 -0.024 0.000 2.045 20 D CA 0.000 54.007 54.000 0.011 0.000 0.868 20 D CB 0.000 40.829 40.800 0.048 0.000 0.688 21 I N 4.104 124.610 120.570 -0.107 0.000 2.127 21 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 21 I C 1.204 177.199 176.117 -0.203 0.000 1.075 21 I CA 1.791 62.964 61.300 -0.212 0.000 1.334 21 I CB -0.455 37.318 38.000 -0.380 0.000 1.040 21 I HN 0.633 nan 8.210 nan 0.000 0.405 22 Y N 0.690 120.975 120.300 -0.024 0.000 2.151 22 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 22 Y C 2.870 178.762 175.900 -0.014 0.000 1.166 22 Y CA 1.833 59.919 58.100 -0.024 0.000 1.163 22 Y CB -1.316 37.133 38.460 -0.019 0.000 0.974 22 Y HN 0.170 nan 8.280 nan 0.000 0.511 23 S N -0.461 115.314 115.700 0.126 0.000 2.382 23 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 23 S C 2.168 176.799 174.600 0.051 0.000 1.027 23 S CA 0.870 59.113 58.200 0.071 0.000 0.991 23 S CB -0.208 63.016 63.200 0.040 0.000 0.823 23 S HN 0.287 nan 8.310 nan 0.000 0.469 24 R N 1.286 121.797 120.500 0.018 0.000 2.073 24 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 24 R C 2.155 178.461 176.300 0.010 0.000 1.134 24 R CA 1.287 57.390 56.100 0.004 0.000 0.952 24 R CB -1.012 29.271 30.300 -0.029 0.000 0.850 24 R HN 0.417 nan 8.270 nan 0.000 0.433 25 L N 0.550 121.771 121.223 -0.003 0.000 2.083 25 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 25 L C 2.452 179.349 176.870 0.045 0.000 1.083 25 L CA 0.604 55.443 54.840 -0.003 0.000 0.752 25 L CB -0.458 41.581 42.059 -0.033 0.000 0.899 25 L HN 0.153 nan 8.230 nan 0.000 0.433 26 L N 0.816 122.089 121.223 0.083 0.000 2.191 26 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 26 L C 2.529 179.487 176.870 0.147 0.000 1.103 26 L CA 1.761 56.678 54.840 0.129 0.000 0.769 26 L CB -0.590 41.559 42.059 0.148 0.000 0.908 26 L HN 0.317 nan 8.230 nan 0.000 0.438 27 K N -2.298 118.172 120.400 0.117 0.000 2.366 27 K HA -0.040 4.280 4.320 -0.000 0.000 0.198 27 K C 0.474 177.108 176.600 0.058 0.000 1.044 27 K CA 1.122 57.472 56.287 0.107 0.000 0.973 27 K CB -0.185 32.368 32.500 0.088 0.000 0.767 27 K HN 0.195 nan 8.250 nan 0.000 0.475 28 D N 1.598 122.027 120.400 0.048 0.000 2.342 28 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 28 D C -0.300 176.025 176.300 0.041 0.000 1.101 28 D CA -0.003 54.016 54.000 0.031 0.000 0.837 28 D CB 0.247 41.058 40.800 0.019 0.000 0.938 28 D HN 0.210 nan 8.370 nan 0.000 0.508 29 R N -0.345 120.188 120.500 0.055 0.000 3.776 29 R HA -0.176 4.164 4.340 -0.000 0.000 0.312 29 R C -0.300 176.055 176.300 0.093 0.000 1.181 29 R CA 0.422 56.559 56.100 0.061 0.000 0.836 29 R CB -2.502 27.816 30.300 0.031 0.000 1.324 29 R HN 0.294 nan 8.270 nan 0.000 0.501 30 I N 1.491 122.119 120.570 0.096 0.000 2.304 30 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 30 I C 0.407 176.593 176.117 0.115 0.000 1.018 30 I CA -0.742 60.630 61.300 0.120 0.000 1.260 30 I CB 1.701 39.713 38.000 0.021 0.000 1.390 30 I HN -0.188 nan 8.210 nan 0.000 0.475 31 V N 7.748 127.762 119.914 0.167 0.000 2.459 31 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 31 V C -0.245 175.947 176.094 0.164 0.000 1.029 31 V CA -0.653 61.734 62.300 0.146 0.000 0.874 31 V CB 1.933 33.839 31.823 0.139 0.000 0.985 31 V HN 0.385 nan 8.190 nan 0.000 0.438 32 L N 5.681 126.974 121.223 0.117 0.000 2.272 32 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 32 L C -0.483 176.434 176.870 0.077 0.000 1.032 32 L CA -0.203 54.706 54.840 0.115 0.000 0.810 32 L CB 1.452 43.577 42.059 0.110 0.000 1.205 32 L HN 0.495 nan 8.230 nan 0.000 0.422 33 L N 3.508 124.794 121.223 0.104 0.000 2.301 33 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 33 L C -0.255 176.654 176.870 0.066 0.000 1.022 33 L CA 0.329 55.212 54.840 0.071 0.000 0.854 33 L CB 0.898 43.009 42.059 0.087 0.000 1.226 33 L HN 0.567 nan 8.230 nan 0.000 0.429 34 S N 3.312 119.032 115.700 0.032 0.000 2.542 34 S HA 0.930 5.400 4.470 -0.000 0.000 0.293 34 S C -0.042 174.568 174.600 0.017 0.000 1.089 34 S CA 0.295 58.515 58.200 0.034 0.000 0.961 34 S CB 1.105 64.325 63.200 0.034 0.000 1.062 34 S HN 1.607 nan 8.310 nan 0.000 0.483 35 G N 2.969 111.785 108.800 0.026 0.000 2.741 35 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.222 35 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.222 35 G C -0.621 174.292 174.900 0.021 0.000 1.364 35 G CA -0.286 44.825 45.100 0.019 0.000 0.866 35 G HN 0.860 nan 8.290 nan 0.000 0.555 36 E N -0.982 119.228 120.200 0.018 0.000 2.438 36 E HA 0.327 4.677 4.350 -0.000 0.000 0.261 36 E C 0.453 177.066 176.600 0.021 0.000 1.103 36 E CA 0.346 56.758 56.400 0.020 0.000 0.959 36 E CB 0.410 30.120 29.700 0.018 0.000 0.958 36 E HN 0.439 nan 8.360 nan 0.000 0.447 37 I N 3.450 124.036 120.570 0.026 0.000 2.354 37 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 37 I C 0.050 176.183 176.117 0.026 0.000 0.989 37 I CA -0.548 60.771 61.300 0.030 0.000 1.188 37 I CB 0.773 38.799 38.000 0.043 0.000 1.342 37 I HN 0.526 nan 8.210 nan 0.000 0.457 38 N N 3.529 122.243 118.700 0.023 0.000 3.204 38 N HA 0.226 4.966 4.740 -0.000 0.000 0.285 38 N C -0.111 175.411 175.510 0.020 0.000 1.536 38 N CA -0.593 52.468 53.050 0.019 0.000 0.832 38 N CB 0.810 39.305 38.487 0.013 0.000 1.645 38 N HN 0.238 nan 8.380 nan 0.000 0.586 39 D N 0.197 120.607 120.400 0.016 0.000 2.123 39 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 39 D C 1.749 178.058 176.300 0.015 0.000 0.992 39 D CA 2.288 56.298 54.000 0.017 0.000 0.833 39 D CB -0.264 40.543 40.800 0.013 0.000 0.954 39 D HN 0.660 nan 8.370 nan 0.000 0.455 40 S N -0.201 115.505 115.700 0.009 0.000 2.387 40 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 40 S C 2.201 176.803 174.600 0.003 0.000 1.026 40 S CA 0.638 58.840 58.200 0.004 0.000 0.972 40 S CB -0.525 62.674 63.200 -0.002 0.000 0.814 40 S HN 0.086 nan 8.310 nan 0.000 0.477 41 V N 2.212 122.129 119.914 0.005 0.000 2.453 41 V HA 0.007 4.127 4.120 -0.000 0.000 0.247 41 V C 3.073 179.179 176.094 0.020 0.000 1.048 41 V CA 1.414 63.717 62.300 0.005 0.000 1.049 41 V CB -1.300 30.526 31.823 0.006 0.000 0.672 41 V HN 0.652 nan 8.190 nan 0.000 0.457 42 A N -0.169 122.669 122.820 0.030 0.000 1.873 42 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 42 A C 2.493 180.103 177.584 0.044 0.000 1.186 42 A CA 2.097 54.161 52.037 0.045 0.000 0.616 42 A CB -0.771 18.259 19.000 0.050 0.000 0.823 42 A HN 0.491 nan 8.150 nan 0.000 0.442 43 S N -0.120 115.600 115.700 0.033 0.000 2.374 43 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 43 S C 2.316 176.935 174.600 0.031 0.000 1.037 43 S CA 1.616 59.835 58.200 0.032 0.000 1.024 43 S CB -0.495 62.718 63.200 0.022 0.000 0.861 43 S HN 0.710 nan 8.310 nan 0.000 0.456 44 S N 1.127 116.838 115.700 0.019 0.000 2.359 44 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 44 S C 1.827 176.445 174.600 0.029 0.000 1.035 44 S CA 1.093 59.299 58.200 0.010 0.000 1.018 44 S CB -0.405 62.789 63.200 -0.010 0.000 0.876 44 S HN 0.347 nan 8.310 nan 0.000 0.448 45 I N 1.549 122.144 120.570 0.041 0.000 2.202 45 I HA -0.086 4.084 4.170 -0.000 0.000 0.242 45 I C 2.487 178.652 176.117 0.079 0.000 1.091 45 I CA 0.968 62.305 61.300 0.062 0.000 1.368 45 I CB -1.655 36.387 38.000 0.069 0.000 1.058 45 I HN 0.217 nan 8.210 nan 0.000 0.410 46 V N 1.617 121.577 119.914 0.078 0.000 2.255 46 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 46 V C 2.903 179.055 176.094 0.096 0.000 1.051 46 V CA 1.963 64.317 62.300 0.091 0.000 1.018 46 V CB -1.257 30.618 31.823 0.087 0.000 0.641 46 V HN 0.467 nan 8.190 nan 0.000 0.445 47 A N -0.678 122.190 122.820 0.081 0.000 1.948 47 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 47 A C 2.151 179.811 177.584 0.126 0.000 1.177 47 A CA 2.241 54.328 52.037 0.084 0.000 0.636 47 A CB -0.539 18.487 19.000 0.043 0.000 0.815 47 A HN 0.683 nan 8.150 nan 0.000 0.449 48 Q N -1.384 118.489 119.800 0.121 0.000 2.297 48 Q HA -0.001 4.339 4.340 -0.000 0.000 0.204 48 Q C 1.618 177.746 176.000 0.213 0.000 0.962 48 Q CA 0.729 56.646 55.803 0.189 0.000 0.879 48 Q CB -0.122 28.699 28.738 0.138 0.000 0.947 48 Q HN 0.499 nan 8.270 nan 0.000 0.462 49 L N -0.229 121.080 121.223 0.143 0.000 2.209 49 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 49 L C 1.825 178.742 176.870 0.078 0.000 1.094 49 L CA 1.312 56.214 54.840 0.103 0.000 0.790 49 L CB -0.235 41.880 42.059 0.093 0.000 0.932 49 L HN 0.206 nan 8.230 nan 0.000 0.447 50 L N -2.378 118.908 121.223 0.105 0.000 2.179 50 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 50 L C 2.378 179.304 176.870 0.094 0.000 1.096 50 L CA 0.761 55.646 54.840 0.074 0.000 0.779 50 L CB -0.533 41.585 42.059 0.098 0.000 0.922 50 L HN 0.207 nan 8.230 nan 0.000 0.443 51 F N 1.049 121.004 119.950 0.008 0.000 2.113 51 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 51 F C 2.129 177.930 175.800 0.002 0.000 1.103 51 F CA 1.407 59.410 58.000 0.006 0.000 1.248 51 F CB -0.260 38.748 39.000 0.014 0.000 0.999 51 F HN -0.148 nan 8.300 nan 0.000 0.475 52 L N 0.146 121.251 121.223 -0.197 0.000 2.131 52 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 52 L C 2.501 179.230 176.870 -0.235 0.000 1.092 52 L CA 1.754 56.415 54.840 -0.299 0.000 0.759 52 L CB -0.814 41.200 42.059 -0.075 0.000 0.903 52 L HN 0.300 nan 8.230 nan 0.000 0.435 53 E N 0.966 121.079 120.200 -0.144 0.000 2.015 53 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 53 E C 1.845 178.356 176.600 -0.149 0.000 0.991 53 E CA 1.096 57.419 56.400 -0.127 0.000 0.802 53 E CB -0.060 29.572 29.700 -0.113 0.000 0.759 53 E HN 0.393 nan 8.360 nan 0.000 0.447 54 A N 0.349 123.083 122.820 -0.143 0.000 2.236 54 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 54 A C 1.374 178.845 177.584 -0.188 0.000 1.287 54 A CA 0.867 52.831 52.037 -0.121 0.000 0.909 54 A CB -0.277 18.694 19.000 -0.048 0.000 0.839 54 A HN 0.279 nan 8.150 nan 0.000 0.486 55 E N -0.237 119.802 120.200 -0.269 0.000 2.508 55 E HA 0.096 4.446 4.350 -0.000 0.000 0.217 55 E C -0.630 175.857 176.600 -0.188 0.000 0.896 55 E CA 0.366 56.578 56.400 -0.313 0.000 1.118 55 E CB 0.693 30.042 29.700 -0.586 0.000 1.133 55 E HN 0.325 nan 8.360 nan 0.000 0.526 56 D N -0.506 119.802 120.400 -0.153 0.000 2.729 56 D HA -0.018 4.622 4.640 -0.000 0.000 0.140 56 D C -2.471 173.774 176.300 -0.093 0.000 1.073 56 D CA -0.352 53.587 54.000 -0.103 0.000 1.511 56 D CB 0.734 41.480 40.800 -0.090 0.000 1.590 56 D HN -0.037 nan 8.370 nan 0.000 0.741 57 P HA 0.012 nan 4.420 nan 0.000 0.251 57 P C 0.539 177.804 177.300 -0.059 0.000 1.251 57 P CA 0.557 63.611 63.100 -0.078 0.000 0.763 57 P CB 0.612 32.264 31.700 -0.080 0.000 1.067 58 E N -0.264 119.905 120.200 -0.050 0.000 2.367 58 E HA 0.127 4.477 4.350 -0.000 0.000 0.204 58 E C 0.549 177.132 176.600 -0.029 0.000 0.840 58 E CA 0.251 56.629 56.400 -0.036 0.000 1.051 58 E CB 0.093 29.775 29.700 -0.031 0.000 1.051 58 E HN 0.314 nan 8.360 nan 0.000 0.509 59 K N 1.945 122.325 120.400 -0.033 0.000 2.355 59 K HA 0.067 4.387 4.320 -0.000 0.000 0.270 59 K C -0.219 176.371 176.600 -0.017 0.000 1.003 59 K CA -0.158 56.115 56.287 -0.024 0.000 0.957 59 K CB 0.455 32.937 32.500 -0.030 0.000 0.939 59 K HN -0.113 nan 8.250 nan 0.000 0.482 60 D N 1.500 121.897 120.400 -0.004 0.000 2.362 60 D HA 0.174 4.814 4.640 -0.000 0.000 0.242 60 D C -0.106 176.203 176.300 0.015 0.000 1.132 60 D CA 0.178 54.183 54.000 0.008 0.000 0.907 60 D CB 0.570 41.379 40.800 0.016 0.000 1.195 60 D HN 0.246 nan 8.370 nan 0.000 0.429 61 I N 0.326 120.913 120.570 0.028 0.000 2.465 61 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 61 I C 0.652 176.809 176.117 0.066 0.000 1.014 61 I CA -0.939 60.389 61.300 0.047 0.000 1.093 61 I CB 2.165 40.193 38.000 0.047 0.000 1.267 61 I HN 0.217 nan 8.210 nan 0.000 0.431 62 G N 6.154 115.014 108.800 0.101 0.000 2.329 62 G HA2 0.531 4.491 3.960 -0.000 0.000 0.309 62 G HA3 0.531 4.491 3.960 -0.000 0.000 0.309 62 G C -1.106 173.917 174.900 0.204 0.000 1.110 62 G CA -0.315 44.860 45.100 0.124 0.000 0.923 62 G HN 0.400 nan 8.290 nan 0.000 0.430 63 L N 3.866 125.163 121.223 0.122 0.000 2.297 63 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 63 L C -1.068 175.886 176.870 0.140 0.000 1.040 63 L CA -1.303 53.634 54.840 0.163 0.000 0.867 63 L CB 0.037 42.161 42.059 0.109 0.000 1.244 63 L HN 0.455 nan 8.230 nan 0.000 0.433 64 Y N 5.289 125.626 120.300 0.061 0.000 2.335 64 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 64 Y C 0.302 176.239 175.900 0.061 0.000 1.094 64 Y CA -0.058 58.078 58.100 0.061 0.000 1.253 64 Y CB 0.663 39.158 38.460 0.059 0.000 1.203 64 Y HN 0.400 nan 8.280 nan 0.000 0.508 65 I N 3.877 124.543 120.570 0.160 0.000 2.406 65 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 65 I C -0.415 175.767 176.117 0.108 0.000 0.999 65 I CA -0.712 60.658 61.300 0.116 0.000 1.124 65 I CB 1.610 39.654 38.000 0.075 0.000 1.289 65 I HN 0.545 nan 8.210 nan 0.000 0.441 66 N N 4.611 123.369 118.700 0.096 0.000 2.751 66 N HA 0.247 4.987 4.740 -0.000 0.000 0.238 66 N C -1.558 173.989 175.510 0.062 0.000 1.351 66 N CA -0.234 52.865 53.050 0.081 0.000 0.751 66 N CB 1.231 39.775 38.487 0.094 0.000 1.342 66 N HN 0.708 nan 8.380 nan 0.000 0.540 67 S N 1.476 117.205 115.700 0.048 0.000 2.537 67 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 67 S C -2.616 171.997 174.600 0.021 0.000 1.142 67 S CA -0.867 57.355 58.200 0.037 0.000 0.870 67 S CB 2.506 65.730 63.200 0.039 0.000 1.112 67 S HN 0.143 nan 8.310 nan 0.000 0.466 68 P HA 0.284 nan 4.420 nan 0.000 0.245 68 P C 0.990 178.275 177.300 -0.024 0.000 1.212 68 P CA 1.299 64.398 63.100 -0.003 0.000 0.774 68 P CB -0.348 31.360 31.700 0.014 0.000 0.999 69 G N -1.277 107.521 108.800 -0.002 0.000 2.384 69 G HA2 0.316 4.276 3.960 -0.000 0.000 0.204 69 G HA3 0.316 4.276 3.960 -0.000 0.000 0.204 69 G C -0.361 174.554 174.900 0.024 0.000 1.237 69 G CA -0.386 44.716 45.100 0.004 0.000 1.060 69 G HN 0.587 nan 8.290 nan 0.000 0.514 70 G N -2.786 106.034 108.800 0.034 0.000 2.344 70 G HA2 0.543 4.503 3.960 -0.000 0.000 0.282 70 G HA3 0.543 4.503 3.960 -0.000 0.000 0.282 70 G C -0.500 174.416 174.900 0.028 0.000 1.281 70 G CA 0.524 45.644 45.100 0.032 0.000 0.877 70 G HN 1.839 nan 8.290 nan 0.000 0.494 71 V N 2.087 122.013 119.914 0.021 0.000 2.506 71 V HA 0.016 4.136 4.120 -0.000 0.000 0.296 71 V C 2.135 178.231 176.094 0.004 0.000 1.004 71 V CA 0.795 63.102 62.300 0.011 0.000 1.150 71 V CB 0.008 31.837 31.823 0.011 0.000 0.911 71 V HN 0.585 nan 8.190 nan 0.000 0.476 72 I N 4.368 124.928 120.570 -0.017 0.000 2.087 72 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 72 I C 2.612 178.714 176.117 -0.024 0.000 1.054 72 I CA 2.255 63.527 61.300 -0.047 0.000 1.311 72 I CB -0.668 37.288 38.000 -0.074 0.000 1.024 72 I HN 0.914 nan 8.210 nan 0.000 0.402 73 T N -2.063 112.486 114.554 -0.008 0.000 2.788 73 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 73 T C 1.945 176.666 174.700 0.034 0.000 1.044 73 T CA 1.585 63.693 62.100 0.012 0.000 1.139 73 T CB -0.563 68.309 68.868 0.007 0.000 0.867 73 T HN 0.242 nan 8.240 nan 0.000 0.454 74 S N 1.613 117.331 115.700 0.030 0.000 2.368 74 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 74 S C 2.454 177.095 174.600 0.069 0.000 1.030 74 S CA 1.120 59.345 58.200 0.043 0.000 0.999 74 S CB -1.137 62.083 63.200 0.034 0.000 0.844 74 S HN 0.775 nan 8.310 nan 0.000 0.459 75 G N 1.564 110.406 108.800 0.071 0.000 2.422 75 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 75 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 75 G C 1.306 176.323 174.900 0.195 0.000 1.146 75 G CA 0.486 45.656 45.100 0.117 0.000 0.769 75 G HN 0.436 nan 8.290 nan 0.000 0.547 76 L N 1.563 122.892 121.223 0.176 0.000 2.141 76 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 76 L C 3.302 180.311 176.870 0.232 0.000 1.094 76 L CA 1.322 56.337 54.840 0.293 0.000 0.763 76 L CB -0.442 41.744 42.059 0.212 0.000 0.908 76 L HN 0.435 nan 8.230 nan 0.000 0.437 77 S N 0.292 116.072 115.700 0.133 0.000 2.382 77 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 77 S C 1.913 176.576 174.600 0.105 0.000 1.027 77 S CA 0.990 59.241 58.200 0.084 0.000 0.991 77 S CB -0.626 62.610 63.200 0.060 0.000 0.823 77 S HN 0.362 nan 8.310 nan 0.000 0.469 78 I N 0.419 121.075 120.570 0.144 0.000 2.179 78 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 78 I C 2.613 178.845 176.117 0.191 0.000 1.088 78 I CA 1.851 63.242 61.300 0.152 0.000 1.357 78 I CB -0.563 37.530 38.000 0.156 0.000 1.051 78 I HN 0.338 nan 8.210 nan 0.000 0.409 79 Y N 2.195 122.563 120.300 0.114 0.000 2.097 79 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 79 Y C 2.173 178.127 175.900 0.090 0.000 1.152 79 Y CA 1.747 59.912 58.100 0.108 0.000 1.136 79 Y CB -0.734 37.839 38.460 0.189 0.000 0.975 79 Y HN 0.185 nan 8.280 nan 0.000 0.498 80 D N -0.628 119.590 120.400 -0.303 0.000 2.178 80 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 80 D C 2.104 178.338 176.300 -0.111 0.000 0.980 80 D CA 1.847 55.612 54.000 -0.392 0.000 0.842 80 D CB -0.341 40.307 40.800 -0.253 0.000 0.948 80 D HN 0.434 nan 8.370 nan 0.000 0.472 81 T N 0.700 115.263 114.554 0.016 0.000 2.821 81 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 81 T C 2.119 176.896 174.700 0.129 0.000 1.046 81 T CA 0.748 62.934 62.100 0.143 0.000 1.139 81 T CB -0.084 68.867 68.868 0.138 0.000 0.871 81 T HN 0.152 nan 8.240 nan 0.000 0.454 82 M N 1.323 120.971 119.600 0.081 0.000 2.149 82 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 82 M C 1.893 178.225 176.300 0.052 0.000 1.064 82 M CA 1.328 56.673 55.300 0.075 0.000 1.102 82 M CB -0.335 32.325 32.600 0.100 0.000 1.369 82 M HN 0.168 nan 8.290 nan 0.000 0.408 83 N N -0.492 118.219 118.700 0.019 0.000 2.415 83 N HA -0.011 4.729 4.740 -0.000 0.000 0.176 83 N C 1.499 177.066 175.510 0.095 0.000 1.042 83 N CA 0.697 53.758 53.050 0.018 0.000 0.902 83 N CB -0.242 38.210 38.487 -0.059 0.000 0.986 83 N HN 0.382 nan 8.380 nan 0.000 0.447 84 F N 2.767 122.676 119.950 -0.069 0.000 2.075 84 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 84 F C 1.308 177.091 175.800 -0.028 0.000 1.113 84 F CA 0.222 58.193 58.000 -0.048 0.000 1.218 84 F CB 0.068 39.043 39.000 -0.042 0.000 0.984 84 F HN -0.151 nan 8.300 nan 0.000 0.472 85 I N -0.372 120.148 120.570 -0.083 0.000 3.381 85 I HA 0.007 4.177 4.170 -0.000 0.000 0.275 85 I C 1.080 177.123 176.117 -0.122 0.000 1.252 85 I CA -0.416 60.763 61.300 -0.203 0.000 1.292 85 I CB 0.463 38.402 38.000 -0.102 0.000 1.396 85 I HN 0.125 nan 8.210 nan 0.000 0.637 86 R N 0.401 120.828 120.500 -0.121 0.000 2.146 86 R HA 0.262 4.602 4.340 -0.000 0.000 0.206 86 R C -1.822 174.450 176.300 -0.047 0.000 1.049 86 R CA -0.138 55.916 56.100 -0.077 0.000 1.029 86 R CB -1.315 28.935 30.300 -0.085 0.000 0.949 86 R HN 0.519 nan 8.270 nan 0.000 0.471 87 P HA 0.004 nan 4.420 nan 0.000 0.268 87 P C -0.990 176.306 177.300 -0.008 0.000 1.205 87 P CA 0.183 63.266 63.100 -0.028 0.000 0.771 87 P CB 0.469 32.148 31.700 -0.035 0.000 0.858 88 D N 0.863 121.264 120.400 0.003 0.000 2.425 88 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 88 D C -0.389 175.928 176.300 0.028 0.000 1.147 88 D CA 0.265 54.276 54.000 0.018 0.000 0.879 88 D CB 0.495 41.309 40.800 0.023 0.000 1.179 88 D HN -0.049 nan 8.370 nan 0.000 0.456 89 V N 2.993 122.930 119.914 0.038 0.000 2.275 89 V HA 0.242 4.362 4.120 -0.000 0.000 0.272 89 V C -0.006 176.122 176.094 0.058 0.000 1.028 89 V CA -0.451 61.880 62.300 0.050 0.000 0.810 89 V CB 1.058 32.916 31.823 0.058 0.000 1.043 89 V HN 0.487 nan 8.190 nan 0.000 0.453 90 S N 5.167 120.906 115.700 0.064 0.000 2.585 90 S HA 0.525 4.995 4.470 -0.000 0.000 0.273 90 S C 0.288 174.926 174.600 0.063 0.000 1.339 90 S CA 0.308 58.562 58.200 0.089 0.000 1.028 90 S CB 0.711 63.979 63.200 0.113 0.000 0.906 90 S HN 1.177 nan 8.310 nan 0.000 0.528 91 T N 2.124 116.725 114.554 0.077 0.000 2.792 91 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 91 T C -0.816 173.897 174.700 0.022 0.000 0.990 91 T CA -0.759 61.360 62.100 0.031 0.000 0.960 91 T CB 0.599 69.481 68.868 0.024 0.000 0.939 91 T HN 0.343 nan 8.240 nan 0.000 0.439 92 I N 2.646 123.142 120.570 -0.123 0.000 2.436 92 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 92 I C 0.032 176.088 176.117 -0.100 0.000 1.010 92 I CA -0.841 60.339 61.300 -0.200 0.000 1.098 92 I CB 1.628 39.196 38.000 -0.721 0.000 1.266 92 I HN 0.896 nan 8.210 nan 0.000 0.434 93 C N 8.772 128.066 119.300 -0.011 0.000 2.255 93 C HA 0.807 5.267 4.460 -0.000 0.000 0.326 93 C C 0.053 175.078 174.990 0.058 0.000 1.258 93 C CA -0.585 58.452 59.018 0.032 0.000 1.676 93 C CB -1.264 26.494 27.740 0.031 0.000 2.314 93 C HN 0.732 nan 8.230 nan 0.000 0.509 94 I N 4.935 125.563 120.570 0.097 0.000 2.509 94 I HA 0.811 4.981 4.170 -0.000 0.000 0.293 94 I C 0.715 176.891 176.117 0.099 0.000 1.020 94 I CA 0.298 61.667 61.300 0.115 0.000 1.088 94 I CB 1.685 39.788 38.000 0.173 0.000 1.267 94 I HN 0.919 nan 8.210 nan 0.000 0.430 95 G N 4.831 113.684 108.800 0.089 0.000 5.155 95 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 95 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 95 G C 0.050 174.991 174.900 0.068 0.000 1.409 95 G CA 0.803 45.949 45.100 0.077 0.000 0.927 95 G HN 1.284 nan 8.290 nan 0.000 0.710 96 Q N -0.928 118.910 119.800 0.062 0.000 2.594 96 Q HA 0.661 5.001 4.340 -0.000 0.000 0.278 96 Q C -1.347 174.677 176.000 0.039 0.000 0.961 96 Q CA -0.228 55.606 55.803 0.051 0.000 0.844 96 Q CB 1.402 30.173 28.738 0.054 0.000 1.475 96 Q HN 2.004 nan 8.270 nan 0.000 0.389 97 A N 1.149 123.981 122.820 0.020 0.000 2.569 97 A HA 0.837 5.157 4.320 -0.000 0.000 0.282 97 A C -1.151 176.415 177.584 -0.030 0.000 1.165 97 A CA 0.100 52.142 52.037 0.009 0.000 0.747 97 A CB 1.048 20.056 19.000 0.013 0.000 1.215 97 A HN 0.961 nan 8.150 nan 0.000 0.431 98 A N 1.816 124.606 122.820 -0.051 0.000 2.374 98 A HA 0.904 5.224 4.320 -0.000 0.000 0.317 98 A C 0.774 178.256 177.584 -0.171 0.000 1.094 98 A CA 0.333 52.288 52.037 -0.138 0.000 0.765 98 A CB 0.567 19.481 19.000 -0.144 0.000 1.268 98 A HN 2.062 nan 8.150 nan 0.000 0.438 99 S N -0.095 115.421 115.700 -0.308 0.000 4.059 99 S HA -0.332 4.138 4.470 -0.000 0.000 0.624 99 S C 1.462 176.032 174.600 -0.050 0.000 2.019 99 S CA 1.724 59.715 58.200 -0.348 0.000 4.197 99 S CB -1.252 61.678 63.200 -0.450 0.000 0.215 99 S HN 1.867 nan 8.310 nan 0.000 0.609 100 M N 2.805 122.411 119.600 0.010 0.000 2.260 100 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 100 M C 1.780 178.157 176.300 0.128 0.000 1.066 100 M CA 2.568 57.911 55.300 0.072 0.000 1.082 100 M CB -1.278 31.348 32.600 0.042 0.000 1.388 100 M HN 0.617 nan 8.290 nan 0.000 0.419 101 G N -1.117 107.720 108.800 0.062 0.000 2.394 101 G HA2 0.001 3.961 3.960 -0.000 0.000 0.215 101 G HA3 0.001 3.961 3.960 -0.000 0.000 0.215 101 G C 1.541 176.477 174.900 0.060 0.000 1.165 101 G CA 0.765 45.901 45.100 0.061 0.000 0.784 101 G HN 0.656 nan 8.290 nan 0.000 0.535 102 A N 0.424 123.268 122.820 0.039 0.000 1.930 102 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 102 A C 2.123 179.748 177.584 0.068 0.000 1.175 102 A CA 1.456 53.511 52.037 0.030 0.000 0.627 102 A CB -0.554 18.443 19.000 -0.004 0.000 0.815 102 A HN 0.354 nan 8.150 nan 0.000 0.443 103 F N 0.775 120.697 119.950 -0.046 0.000 2.043 103 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 103 F C 1.972 177.725 175.800 -0.078 0.000 1.121 103 F CA 1.989 59.948 58.000 -0.069 0.000 1.199 103 F CB -0.397 38.555 39.000 -0.080 0.000 0.968 103 F HN 0.147 nan 8.300 nan 0.000 0.478 104 L N -0.422 120.834 121.223 0.055 0.000 2.083 104 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 104 L C 2.444 179.280 176.870 -0.056 0.000 1.083 104 L CA 0.989 55.816 54.840 -0.021 0.000 0.752 104 L CB -0.852 41.271 42.059 0.106 0.000 0.899 104 L HN 0.309 nan 8.230 nan 0.000 0.433 105 L N 0.185 121.394 121.223 -0.024 0.000 2.079 105 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 105 L C 2.650 179.482 176.870 -0.064 0.000 1.081 105 L CA 2.237 57.064 54.840 -0.023 0.000 0.752 105 L CB -0.594 41.462 42.059 -0.005 0.000 0.896 105 L HN 0.337 nan 8.230 nan 0.000 0.433 106 S N -2.912 112.717 115.700 -0.117 0.000 2.561 106 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 106 S C 1.626 176.105 174.600 -0.201 0.000 0.977 106 S CA 0.545 58.659 58.200 -0.144 0.000 0.926 106 S CB -1.298 61.816 63.200 -0.144 0.000 0.769 106 S HN 0.511 nan 8.310 nan 0.000 0.533 107 C N 2.067 121.226 119.300 -0.235 0.000 2.754 107 C HA 0.485 4.945 4.460 -0.000 0.000 0.276 107 C C 1.723 176.697 174.990 -0.027 0.000 1.264 107 C CA -0.847 58.063 59.018 -0.179 0.000 1.700 107 C CB -1.641 25.952 27.740 -0.245 0.000 1.885 107 C HN 0.712 nan 8.230 nan 0.000 0.607 108 G N 0.445 109.227 108.800 -0.031 0.000 2.634 108 G HA2 0.468 4.428 3.960 -0.000 0.000 0.255 108 G HA3 0.468 4.428 3.960 -0.000 0.000 0.255 108 G C 0.147 175.048 174.900 0.002 0.000 1.205 108 G CA 0.097 45.202 45.100 0.007 0.000 0.884 108 G HN 0.599 nan 8.290 nan 0.000 0.549 109 A N 0.865 123.697 122.820 0.021 0.000 2.567 109 A HA 0.286 4.606 4.320 -0.000 0.000 0.240 109 A C 1.032 178.608 177.584 -0.013 0.000 1.053 109 A CA 0.082 52.128 52.037 0.014 0.000 0.755 109 A CB 0.147 19.166 19.000 0.032 0.000 0.978 109 A HN 0.526 nan 8.150 nan 0.000 0.507 110 K N 1.580 121.967 120.400 -0.023 0.000 2.469 110 K HA 0.199 4.519 4.320 -0.000 0.000 0.274 110 K C 1.427 177.990 176.600 -0.061 0.000 0.983 110 K CA 1.438 57.696 56.287 -0.049 0.000 0.974 110 K CB 0.218 32.696 32.500 -0.037 0.000 0.913 110 K HN 1.719 nan 8.250 nan 0.000 0.493 111 G N 3.372 112.106 108.800 -0.110 0.000 2.220 111 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.269 111 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.269 111 G C 0.530 175.313 174.900 -0.194 0.000 0.977 111 G CA 0.918 45.938 45.100 -0.134 0.000 0.634 111 G HN 0.647 nan 8.290 nan 0.000 0.539 112 K N -0.341 119.963 120.400 -0.159 0.000 2.506 112 K HA 0.217 4.537 4.320 -0.000 0.000 0.204 112 K C 0.623 177.166 176.600 -0.096 0.000 1.045 112 K CA -0.405 55.879 56.287 -0.006 0.000 1.074 112 K CB 0.741 33.354 32.500 0.188 0.000 0.842 112 K HN 0.222 nan 8.250 nan 0.000 0.514 113 R N 1.045 121.319 120.500 -0.376 0.000 2.204 113 R HA 0.293 4.633 4.340 -0.000 0.000 0.341 113 R C -0.765 175.290 176.300 -0.407 0.000 1.035 113 R CA -0.206 55.761 56.100 -0.220 0.000 0.887 113 R CB 0.287 30.494 30.300 -0.153 0.000 1.114 113 R HN -0.093 nan 8.270 nan 0.000 0.473 114 F N -0.072 119.836 119.950 -0.069 0.000 2.585 114 F HA 0.624 5.151 4.527 0.000 0.000 0.350 114 F C 0.708 176.467 175.800 -0.070 0.000 1.074 114 F CA -0.947 57.012 58.000 -0.069 0.000 1.032 114 F CB 1.597 40.546 39.000 -0.086 0.000 1.330 114 F HN 0.272 nan 8.300 nan 0.000 0.495 115 S N 0.189 115.987 115.700 0.162 0.000 2.558 115 S HA 0.601 5.071 4.470 -0.000 0.000 0.277 115 S C -1.660 172.977 174.600 0.062 0.000 1.143 115 S CA -0.654 57.589 58.200 0.072 0.000 0.865 115 S CB 0.674 63.894 63.200 0.034 0.000 1.102 115 S HN 0.429 nan 8.310 nan 0.000 0.454 116 L N 4.330 125.581 121.223 0.047 0.000 2.466 116 L HA 0.493 4.833 4.340 -0.000 0.000 0.257 116 L C -0.969 175.897 176.870 -0.007 0.000 1.189 116 L CA -1.544 53.318 54.840 0.037 0.000 0.813 116 L CB 0.070 42.169 42.059 0.066 0.000 1.118 116 L HN 0.556 nan 8.230 nan 0.000 0.471 117 P HA -0.196 nan 4.420 nan 0.000 0.216 117 P C 0.666 177.760 177.300 -0.343 0.000 1.150 117 P CA 1.726 64.681 63.100 -0.241 0.000 0.837 117 P CB 0.110 31.594 31.700 -0.359 0.000 0.786 118 H N -1.201 117.882 119.070 0.022 0.000 2.520 118 H HA 0.318 4.874 4.556 -0.000 0.000 0.284 118 H C 0.677 176.017 175.328 0.020 0.000 1.037 118 H CA -0.105 55.953 56.048 0.017 0.000 1.168 118 H CB 0.177 29.948 29.762 0.015 0.000 1.497 118 H HN 0.130 nan 8.280 nan 0.000 0.547 119 S N 1.561 117.313 115.700 0.087 0.000 2.608 119 S HA 0.340 4.810 4.470 -0.000 0.000 0.261 119 S C 0.868 175.499 174.600 0.051 0.000 1.314 119 S CA -0.611 57.632 58.200 0.071 0.000 0.992 119 S CB 1.281 64.515 63.200 0.056 0.000 0.935 119 S HN 0.570 nan 8.310 nan 0.000 0.564 120 R N -0.320 120.210 120.500 0.051 0.000 2.673 120 R HA 0.733 5.073 4.340 -0.000 0.000 0.281 120 R C -1.960 174.356 176.300 0.027 0.000 0.991 120 R CA -0.700 55.428 56.100 0.046 0.000 0.896 120 R CB 0.628 30.978 30.300 0.084 0.000 1.201 120 R HN 0.412 nan 8.270 nan 0.000 0.457 121 I N 3.052 123.618 120.570 -0.007 0.000 2.603 121 I HA 0.531 4.701 4.170 -0.000 0.000 0.300 121 I C -0.396 175.646 176.117 -0.124 0.000 1.017 121 I CA -0.860 60.410 61.300 -0.050 0.000 1.098 121 I CB 2.130 40.103 38.000 -0.045 0.000 1.279 121 I HN 0.643 nan 8.210 nan 0.000 0.437 122 M N 7.384 126.869 119.600 -0.191 0.000 2.322 122 M HA 0.558 5.038 4.480 -0.000 0.000 0.286 122 M C -1.959 174.189 176.300 -0.253 0.000 1.111 122 M CA -0.537 54.554 55.300 -0.349 0.000 0.941 122 M CB 2.076 34.242 32.600 -0.723 0.000 1.671 122 M HN 0.602 nan 8.290 nan 0.000 0.470 123 I N 2.629 123.117 120.570 -0.137 0.000 2.474 123 I HA 0.730 4.900 4.170 -0.000 0.000 0.294 123 I C -0.832 175.314 176.117 0.047 0.000 1.005 123 I CA -0.482 60.797 61.300 -0.034 0.000 1.113 123 I CB 2.117 40.151 38.000 0.058 0.000 1.289 123 I HN 0.927 nan 8.210 nan 0.000 0.436 124 H N 3.000 122.048 119.070 -0.037 0.000 3.038 124 H HA 0.563 5.119 4.556 -0.000 0.000 0.289 124 H C -1.487 173.817 175.328 -0.041 0.000 1.510 124 H CA -1.183 54.842 56.048 -0.039 0.000 1.227 124 H CB 1.251 30.981 29.762 -0.053 0.000 1.880 124 H HN 0.757 nan 8.280 nan 0.000 0.594 125 Q N 0.041 119.765 119.800 -0.126 0.000 2.195 125 Q HA 0.545 4.885 4.340 -0.000 0.000 0.250 125 Q C -2.812 172.918 176.000 -0.451 0.000 0.988 125 Q CA -2.130 53.551 55.803 -0.203 0.000 0.911 125 Q CB 1.437 30.096 28.738 -0.132 0.000 1.258 125 Q HN 0.318 nan 8.270 nan 0.000 0.475 126 P HA 0.052 nan 4.420 nan 0.000 0.268 126 P C -1.117 176.036 177.300 -0.246 0.000 1.208 126 P CA 0.180 63.127 63.100 -0.255 0.000 0.777 126 P CB 0.430 32.039 31.700 -0.152 0.000 0.875 127 L N 1.488 122.593 121.223 -0.196 0.000 2.362 127 L HA 0.849 5.189 4.340 -0.000 0.000 0.271 127 L C 0.793 177.619 176.870 -0.073 0.000 1.002 127 L CA -0.213 54.552 54.840 -0.125 0.000 0.818 127 L CB 2.206 44.206 42.059 -0.097 0.000 1.298 127 L HN 0.566 nan 8.230 nan 0.000 0.420 128 G N 0.496 109.264 108.800 -0.053 0.000 2.664 128 G HA2 0.744 4.704 3.960 -0.000 0.000 0.303 128 G HA3 0.744 4.704 3.960 -0.000 0.000 0.303 128 G C -1.392 173.492 174.900 -0.027 0.000 1.243 128 G CA -0.077 45.001 45.100 -0.037 0.000 0.826 128 G HN 0.871 nan 8.290 nan 0.000 0.498 129 G N -1.720 107.066 108.800 -0.022 0.000 2.667 129 G HA2 0.818 4.778 3.960 -0.000 0.000 0.294 129 G HA3 0.818 4.778 3.960 -0.000 0.000 0.294 129 G C -1.222 173.670 174.900 -0.015 0.000 1.467 129 G CA 0.604 45.694 45.100 -0.016 0.000 0.852 129 G HN 1.864 nan 8.290 nan 0.000 0.521 130 A N 0.714 123.527 122.820 -0.013 0.000 2.549 130 A HA 0.936 5.256 4.320 -0.000 0.000 0.297 130 A C -0.857 176.722 177.584 -0.009 0.000 1.061 130 A CA -0.591 51.439 52.037 -0.011 0.000 0.690 130 A CB 2.130 21.122 19.000 -0.013 0.000 1.287 130 A HN 0.668 nan 8.150 nan 0.000 0.402 131 Q N -0.080 119.715 119.800 -0.008 0.000 2.340 131 Q HA 0.602 4.942 4.340 -0.000 0.000 0.276 131 Q C -0.085 175.911 176.000 -0.006 0.000 1.048 131 Q CA -0.046 55.753 55.803 -0.006 0.000 0.832 131 Q CB 2.645 31.380 28.738 -0.005 0.000 1.373 131 Q HN 2.207 nan 8.270 nan 0.000 0.409 132 G N 1.199 109.996 108.800 -0.005 0.000 2.295 132 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.195 132 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.195 132 G C -1.155 173.743 174.900 -0.005 0.000 1.269 132 G CA -0.925 44.172 45.100 -0.005 0.000 1.170 132 G HN 0.467 nan 8.290 nan 0.000 0.511 133 Q N 0.267 120.064 119.800 -0.005 0.000 2.392 133 Q HA 0.468 4.808 4.340 -0.000 0.000 0.262 133 Q C 1.747 177.744 176.000 -0.005 0.000 1.003 133 Q CA 0.243 56.044 55.803 -0.004 0.000 0.888 133 Q CB 1.275 30.011 28.738 -0.004 0.000 1.260 133 Q HN 1.170 nan 8.270 nan 0.000 0.435 134 A N 2.108 124.925 122.820 -0.005 0.000 1.986 134 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 134 A C 2.084 179.665 177.584 -0.006 0.000 1.171 134 A CA 2.110 54.143 52.037 -0.006 0.000 0.640 134 A CB -0.368 18.629 19.000 -0.005 0.000 0.811 134 A HN 0.728 nan 8.150 nan 0.000 0.451 135 S N 0.010 115.707 115.700 -0.006 0.000 2.382 135 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 135 S C 1.493 176.089 174.600 -0.006 0.000 1.027 135 S CA 1.373 59.570 58.200 -0.006 0.000 0.991 135 S CB -0.332 62.865 63.200 -0.005 0.000 0.823 135 S HN 0.662 nan 8.310 nan 0.000 0.469 136 D N 1.083 121.479 120.400 -0.006 0.000 2.194 136 D HA 0.093 4.733 4.640 -0.000 0.000 0.204 136 D C 1.826 178.121 176.300 -0.008 0.000 0.964 136 D CA 0.575 54.571 54.000 -0.007 0.000 0.846 136 D CB -0.186 40.610 40.800 -0.006 0.000 0.962 136 D HN 0.358 nan 8.370 nan 0.000 0.490 137 I N 1.228 121.793 120.570 -0.008 0.000 2.315 137 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 137 I C 2.538 178.648 176.117 -0.011 0.000 1.117 137 I CA 0.972 62.266 61.300 -0.010 0.000 1.404 137 I CB -0.109 37.885 38.000 -0.009 0.000 1.071 137 I HN -0.012 nan 8.210 nan 0.000 0.419 138 E N 1.745 121.939 120.200 -0.010 0.000 2.047 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 138 E C 2.341 178.934 176.600 -0.011 0.000 0.987 138 E CA 1.311 57.705 56.400 -0.010 0.000 0.799 138 E CB -0.040 29.655 29.700 -0.009 0.000 0.752 138 E HN 0.405 nan 8.360 nan 0.000 0.449 139 I N 1.183 121.747 120.570 -0.010 0.000 2.194 139 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 139 I C 2.211 178.320 176.117 -0.013 0.000 1.093 139 I CA 0.754 62.048 61.300 -0.010 0.000 1.355 139 I CB -0.276 37.719 38.000 -0.009 0.000 1.046 139 I HN 0.300 nan 8.210 nan 0.000 0.413 140 I N -0.069 120.493 120.570 -0.013 0.000 2.202 140 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 140 I C 2.785 178.891 176.117 -0.019 0.000 1.091 140 I CA 1.443 62.733 61.300 -0.016 0.000 1.368 140 I CB -1.530 36.461 38.000 -0.015 0.000 1.058 140 I HN 0.223 nan 8.210 nan 0.000 0.410 141 S N 1.208 116.897 115.700 -0.018 0.000 2.365 141 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 141 S C 1.820 176.407 174.600 -0.022 0.000 1.039 141 S CA 2.131 60.319 58.200 -0.021 0.000 1.033 141 S CB -0.463 62.726 63.200 -0.018 0.000 0.887 141 S HN 0.517 nan 8.310 nan 0.000 0.447 142 N N 0.186 118.876 118.700 -0.018 0.000 2.120 142 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 142 N C 1.866 177.364 175.510 -0.019 0.000 1.024 142 N CA 1.353 54.393 53.050 -0.017 0.000 0.852 142 N CB -0.225 38.254 38.487 -0.013 0.000 1.003 142 N HN 0.431 nan 8.380 nan 0.000 0.424 143 E N 1.620 121.809 120.200 -0.019 0.000 2.110 143 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 143 E C 1.736 178.320 176.600 -0.027 0.000 0.988 143 E CA 0.768 57.156 56.400 -0.020 0.000 0.804 143 E CB -0.191 29.498 29.700 -0.018 0.000 0.745 143 E HN 0.380 nan 8.360 nan 0.000 0.458 144 I N -0.420 120.131 120.570 -0.032 0.000 2.286 144 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 144 I C 1.969 178.059 176.117 -0.046 0.000 1.104 144 I CA 0.694 61.969 61.300 -0.042 0.000 1.397 144 I CB 0.026 37.998 38.000 -0.046 0.000 1.072 144 I HN 0.161 nan 8.210 nan 0.000 0.417 145 L N 0.312 121.513 121.223 -0.038 0.000 2.043 145 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 145 L C 2.730 179.581 176.870 -0.033 0.000 1.075 145 L CA 1.350 56.169 54.840 -0.035 0.000 0.752 145 L CB -0.627 41.415 42.059 -0.027 0.000 0.891 145 L HN 0.172 nan 8.230 nan 0.000 0.432 146 R N -0.444 120.040 120.500 -0.027 0.000 2.096 146 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 146 R C 2.039 178.322 176.300 -0.029 0.000 1.139 146 R CA 1.363 57.449 56.100 -0.022 0.000 0.952 146 R CB -0.685 29.605 30.300 -0.017 0.000 0.854 146 R HN 0.111 nan 8.270 nan 0.000 0.436 147 L N 0.923 122.121 121.223 -0.041 0.000 2.131 147 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 147 L C 2.083 178.906 176.870 -0.078 0.000 1.092 147 L CA 1.685 56.489 54.840 -0.061 0.000 0.759 147 L CB -0.908 41.108 42.059 -0.072 0.000 0.903 147 L HN 0.215 nan 8.230 nan 0.000 0.435 148 K N -0.565 119.794 120.400 -0.068 0.000 2.026 148 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 148 K C 2.050 178.621 176.600 -0.048 0.000 1.048 148 K CA 1.406 57.651 56.287 -0.069 0.000 0.929 148 K CB -0.339 32.124 32.500 -0.062 0.000 0.713 148 K HN 0.320 nan 8.250 nan 0.000 0.439 149 G N 1.989 110.769 108.800 -0.032 0.000 2.453 149 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 149 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 149 G C 1.509 176.407 174.900 -0.004 0.000 1.201 149 G CA 0.897 45.987 45.100 -0.015 0.000 0.784 149 G HN 0.359 nan 8.290 nan 0.000 0.545 150 L N -0.145 121.075 121.223 -0.005 0.000 1.997 150 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 150 L C 2.905 179.794 176.870 0.031 0.000 1.074 150 L CA 2.015 56.865 54.840 0.018 0.000 0.763 150 L CB -0.135 41.932 42.059 0.013 0.000 0.890 150 L HN 0.256 nan 8.230 nan 0.000 0.434 151 M N -0.572 119.008 119.600 -0.034 0.000 2.460 151 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 151 M C 1.511 177.854 176.300 0.072 0.000 1.071 151 M CA 0.808 56.081 55.300 -0.046 0.000 1.096 151 M CB -0.261 32.138 32.600 -0.335 0.000 1.408 151 M HN 0.347 nan 8.290 nan 0.000 0.463 152 N N -0.321 118.400 118.700 0.035 0.000 2.333 152 N HA -0.047 4.693 4.740 -0.000 0.000 0.178 152 N C 1.862 177.404 175.510 0.053 0.000 1.018 152 N CA 1.620 54.696 53.050 0.043 0.000 0.882 152 N CB -0.095 38.399 38.487 0.012 0.000 0.984 152 N HN 0.356 nan 8.380 nan 0.000 0.434 153 S N 0.312 116.043 115.700 0.053 0.000 2.406 153 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 153 S C 2.082 176.721 174.600 0.064 0.000 1.030 153 S CA 0.248 58.476 58.200 0.047 0.000 0.958 153 S CB -0.382 62.843 63.200 0.041 0.000 0.811 153 S HN 0.159 nan 8.310 nan 0.000 0.489 154 I N 0.856 121.490 120.570 0.107 0.000 2.252 154 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 154 I C 2.459 178.610 176.117 0.056 0.000 1.102 154 I CA 0.847 62.211 61.300 0.107 0.000 1.385 154 I CB -0.314 37.806 38.000 0.199 0.000 1.064 154 I HN 0.274 nan 8.210 nan 0.000 0.414 155 L N 1.102 122.407 121.223 0.137 0.000 2.056 155 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 155 L C 2.573 179.469 176.870 0.043 0.000 1.078 155 L CA 2.021 56.920 54.840 0.098 0.000 0.749 155 L CB -0.720 41.451 42.059 0.186 0.000 0.901 155 L HN 0.174 nan 8.230 nan 0.000 0.433 156 A N -1.203 121.640 122.820 0.037 0.000 1.877 156 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 156 A C 2.300 179.873 177.584 -0.018 0.000 1.186 156 A CA 1.801 53.838 52.037 -0.000 0.000 0.620 156 A CB -0.742 18.257 19.000 -0.002 0.000 0.822 156 A HN 0.613 nan 8.150 nan 0.000 0.443 157 Q N -0.358 119.440 119.800 -0.005 0.000 2.112 157 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 157 Q C 1.425 177.407 176.000 -0.030 0.000 0.987 157 Q CA 2.025 57.822 55.803 -0.011 0.000 0.858 157 Q CB -0.145 28.598 28.738 0.009 0.000 0.905 157 Q HN 0.691 nan 8.270 nan 0.000 0.420 158 N N -0.592 118.080 118.700 -0.047 0.000 2.416 158 N HA -0.066 4.674 4.740 -0.000 0.000 0.177 158 N C 1.671 177.147 175.510 -0.056 0.000 1.036 158 N CA 1.214 54.225 53.050 -0.065 0.000 0.901 158 N CB 0.125 38.541 38.487 -0.118 0.000 0.976 158 N HN 0.313 nan 8.380 nan 0.000 0.444 159 S N -1.246 114.424 115.700 -0.050 0.000 2.456 159 S HA 0.273 4.742 4.470 -0.000 0.000 0.224 159 S C 1.576 176.108 174.600 -0.113 0.000 1.035 159 S CA 0.852 59.013 58.200 -0.066 0.000 0.940 159 S CB 0.339 63.504 63.200 -0.059 0.000 0.799 159 S HN 0.338 nan 8.310 nan 0.000 0.508 160 G N 0.503 109.241 108.800 -0.102 0.000 2.195 160 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.224 160 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.224 160 G C -0.011 174.812 174.900 -0.129 0.000 0.990 160 G CA -0.020 45.018 45.100 -0.103 0.000 0.639 160 G HN 0.519 nan 8.290 nan 0.000 0.514 161 Q N 1.116 120.809 119.800 -0.178 0.000 2.382 161 Q HA 0.542 4.882 4.340 -0.000 0.000 0.229 161 Q C 0.858 176.795 176.000 -0.104 0.000 1.006 161 Q CA 0.487 56.175 55.803 -0.191 0.000 0.916 161 Q CB 1.300 29.859 28.738 -0.298 0.000 1.235 161 Q HN 0.761 nan 8.270 nan 0.000 0.512 162 S N -0.099 115.553 115.700 -0.081 0.000 2.632 162 S HA 0.155 4.625 4.470 -0.000 0.000 0.271 162 S C 1.047 175.625 174.600 -0.035 0.000 1.260 162 S CA -0.740 57.431 58.200 -0.049 0.000 1.010 162 S CB 0.763 63.939 63.200 -0.041 0.000 0.965 162 S HN 0.608 nan 8.310 nan 0.000 0.534 163 L N 1.008 122.218 121.223 -0.021 0.000 2.043 163 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 163 L C 2.111 178.972 176.870 -0.015 0.000 1.075 163 L CA 2.060 56.893 54.840 -0.011 0.000 0.752 163 L CB -1.088 40.968 42.059 -0.006 0.000 0.891 163 L HN 0.804 nan 8.230 nan 0.000 0.432 164 E N -0.845 119.343 120.200 -0.020 0.000 2.150 164 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 164 E C 2.079 178.662 176.600 -0.028 0.000 0.985 164 E CA 1.214 57.602 56.400 -0.021 0.000 0.814 164 E CB -0.333 29.355 29.700 -0.020 0.000 0.752 164 E HN 0.596 nan 8.360 nan 0.000 0.466 165 Q N 0.707 120.487 119.800 -0.033 0.000 2.020 165 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 165 Q C 2.052 178.031 176.000 -0.034 0.000 0.974 165 Q CA 1.560 57.340 55.803 -0.040 0.000 0.829 165 Q CB -0.259 28.445 28.738 -0.057 0.000 0.894 165 Q HN 0.453 nan 8.270 nan 0.000 0.433 166 I N -0.933 119.630 120.570 -0.013 0.000 2.394 166 I HA 0.068 4.238 4.170 -0.000 0.000 0.251 166 I C 2.087 178.192 176.117 -0.021 0.000 1.136 166 I CA 1.602 62.912 61.300 0.016 0.000 1.425 166 I CB -1.186 36.849 38.000 0.059 0.000 1.079 166 I HN 0.128 nan 8.210 nan 0.000 0.425 167 A N 1.067 123.874 122.820 -0.023 0.000 2.019 167 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 167 A C 2.314 179.870 177.584 -0.046 0.000 1.164 167 A CA 1.819 53.839 52.037 -0.028 0.000 0.644 167 A CB -0.582 18.404 19.000 -0.023 0.000 0.805 167 A HN 0.569 nan 8.150 nan 0.000 0.449 168 K N -0.443 119.921 120.400 -0.060 0.000 2.067 168 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 168 K C 1.401 177.920 176.600 -0.135 0.000 1.048 168 K CA 1.127 57.370 56.287 -0.075 0.000 0.954 168 K CB -0.175 32.288 32.500 -0.063 0.000 0.737 168 K HN 0.367 nan 8.250 nan 0.000 0.444 169 D N 0.701 120.963 120.400 -0.231 0.000 2.144 169 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 169 D C 1.962 178.042 176.300 -0.367 0.000 0.984 169 D CA 1.862 55.543 54.000 -0.531 0.000 0.834 169 D CB -0.166 40.101 40.800 -0.888 0.000 0.955 169 D HN 0.350 nan 8.370 nan 0.000 0.465 170 T N -1.327 113.124 114.554 -0.172 0.000 3.055 170 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 170 T C 1.488 176.182 174.700 -0.011 0.000 1.111 170 T CA 0.885 62.959 62.100 -0.043 0.000 1.118 170 T CB 0.003 68.873 68.868 0.003 0.000 0.909 170 T HN -0.111 nan 8.240 nan 0.000 0.501 171 D N 1.624 122.004 120.400 -0.034 0.000 2.191 171 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 171 D C 0.938 177.240 176.300 0.003 0.000 1.003 171 D CA 1.252 55.239 54.000 -0.022 0.000 0.867 171 D CB 0.140 40.926 40.800 -0.023 0.000 0.926 171 D HN 0.458 nan 8.370 nan 0.000 0.450 172 R N -0.315 120.205 120.500 0.034 0.000 2.795 172 R HA 0.240 4.580 4.340 -0.000 0.000 0.275 172 R C -1.227 175.144 176.300 0.119 0.000 0.981 172 R CA -0.922 55.221 56.100 0.071 0.000 0.917 172 R CB 1.351 31.697 30.300 0.077 0.000 1.202 172 R HN -0.028 nan 8.270 nan 0.000 0.469 173 D N 1.769 122.248 120.400 0.132 0.000 2.662 173 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 173 D C -0.780 175.599 176.300 0.132 0.000 1.129 173 D CA 1.115 55.163 54.000 0.080 0.000 0.851 173 D CB 0.111 40.939 40.800 0.045 0.000 1.152 173 D HN 0.172 nan 8.370 nan 0.000 0.507 174 F N 4.128 123.985 119.950 -0.156 0.000 2.311 174 F HA 0.246 4.773 4.527 -0.000 0.000 0.371 174 F C -0.925 174.753 175.800 -0.203 0.000 1.083 174 F CA -0.953 56.972 58.000 -0.125 0.000 1.113 174 F CB -0.021 38.890 39.000 -0.148 0.000 1.349 174 F HN 0.169 nan 8.300 nan 0.000 0.470 175 Y N 6.101 126.225 120.300 -0.294 0.000 2.301 175 Y HA 0.566 5.116 4.550 -0.000 0.000 0.325 175 Y C 0.444 176.067 175.900 -0.462 0.000 1.203 175 Y CA -0.382 57.545 58.100 -0.288 0.000 1.255 175 Y CB 1.237 39.596 38.460 -0.169 0.000 1.232 175 Y HN 0.559 nan 8.280 nan 0.000 0.501 176 M N 0.302 119.797 119.600 -0.175 0.000 2.534 176 M HA 0.565 5.045 4.480 -0.000 0.000 0.280 176 M C -0.940 175.307 176.300 -0.089 0.000 1.217 176 M CA -0.975 54.197 55.300 -0.213 0.000 0.893 176 M CB 1.943 34.338 32.600 -0.341 0.000 1.730 176 M HN 0.517 nan 8.290 nan 0.000 0.483 177 S N 1.618 117.277 115.700 -0.069 0.000 2.626 177 S HA 0.617 5.087 4.470 -0.000 0.000 0.257 177 S C 1.168 175.749 174.600 -0.030 0.000 1.288 177 S CA -0.056 58.124 58.200 -0.034 0.000 0.980 177 S CB 0.945 64.126 63.200 -0.030 0.000 0.975 177 S HN 1.029 nan 8.310 nan 0.000 0.577 178 A N 1.020 123.825 122.820 -0.025 0.000 1.902 178 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 178 A C 2.212 179.784 177.584 -0.020 0.000 1.181 178 A CA 1.484 53.508 52.037 -0.022 0.000 0.623 178 A CB -0.858 18.122 19.000 -0.034 0.000 0.818 178 A HN 0.863 nan 8.150 nan 0.000 0.443 179 K N -0.380 120.004 120.400 -0.025 0.000 2.001 179 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 179 K C 2.004 178.605 176.600 0.002 0.000 1.048 179 K CA 1.568 57.846 56.287 -0.015 0.000 0.932 179 K CB -0.266 32.223 32.500 -0.018 0.000 0.715 179 K HN 0.613 nan 8.250 nan 0.000 0.437 180 E N 0.855 121.052 120.200 -0.004 0.000 2.049 180 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 180 E C 2.093 178.724 176.600 0.052 0.000 1.007 180 E CA 1.290 57.697 56.400 0.012 0.000 0.809 180 E CB -0.225 29.448 29.700 -0.045 0.000 0.749 180 E HN 0.341 nan 8.360 nan 0.000 0.450 181 A N 1.900 124.731 122.820 0.018 0.000 1.948 181 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 181 A C 2.089 179.725 177.584 0.086 0.000 1.177 181 A CA 1.774 53.842 52.037 0.052 0.000 0.636 181 A CB -0.490 18.515 19.000 0.008 0.000 0.815 181 A HN 0.039 nan 8.150 nan 0.000 0.449 182 K N 0.354 120.779 120.400 0.041 0.000 2.001 182 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 182 K C 1.689 178.315 176.600 0.042 0.000 1.048 182 K CA 2.003 58.301 56.287 0.019 0.000 0.932 182 K CB -0.465 32.031 32.500 -0.007 0.000 0.715 182 K HN 0.634 nan 8.250 nan 0.000 0.437 183 E N -0.802 119.436 120.200 0.063 0.000 2.209 183 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 183 E C 1.792 178.456 176.600 0.105 0.000 0.993 183 E CA 1.197 57.639 56.400 0.070 0.000 0.819 183 E CB -0.227 29.521 29.700 0.081 0.000 0.745 183 E HN 0.351 nan 8.360 nan 0.000 0.477 184 Y N 0.008 120.323 120.300 0.024 0.000 2.519 184 Y HA 0.073 4.623 4.550 -0.000 0.000 0.287 184 Y C 1.441 177.352 175.900 0.017 0.000 1.128 184 Y CA 1.064 59.191 58.100 0.045 0.000 1.282 184 Y CB 0.659 39.174 38.460 0.092 0.000 1.027 184 Y HN 0.090 nan 8.280 nan 0.000 0.551 185 G N -0.558 108.282 108.800 0.066 0.000 2.132 185 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.228 185 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.228 185 G C 0.505 175.422 174.900 0.029 0.000 1.000 185 G CA 0.438 45.534 45.100 -0.006 0.000 0.693 185 G HN 0.287 nan 8.290 nan 0.000 0.515 186 L N 0.152 121.432 121.223 0.094 0.000 2.202 186 L HA 0.479 4.819 4.340 -0.000 0.000 0.205 186 L C 1.859 178.722 176.870 -0.011 0.000 1.083 186 L CA 1.654 56.532 54.840 0.064 0.000 0.790 186 L CB -0.288 41.835 42.059 0.108 0.000 0.942 186 L HN 0.682 nan 8.230 nan 0.000 0.452 187 I N -5.745 114.809 120.570 -0.026 0.000 3.067 187 I HA 0.430 4.600 4.170 -0.000 0.000 0.312 187 I C 0.198 176.236 176.117 -0.132 0.000 1.073 187 I CA -0.712 60.535 61.300 -0.088 0.000 1.016 187 I CB 1.748 39.705 38.000 -0.073 0.000 1.227 187 I HN -0.225 nan 8.210 nan 0.000 0.456 188 D N 0.487 120.739 120.400 -0.246 0.000 2.394 188 D HA 0.130 4.770 4.640 -0.000 0.000 0.226 188 D C 0.103 176.247 176.300 -0.262 0.000 0.990 188 D CA 0.957 54.798 54.000 -0.266 0.000 0.902 188 D CB 0.872 41.457 40.800 -0.357 0.000 1.038 188 D HN 0.472 nan 8.370 nan 0.000 0.499 189 K N 0.626 120.815 120.400 -0.351 0.000 2.502 189 K HA 0.401 4.721 4.320 -0.000 0.000 0.257 189 K C -1.657 174.927 176.600 -0.026 0.000 0.938 189 K CA -0.509 55.676 56.287 -0.169 0.000 0.819 189 K CB 2.899 35.317 32.500 -0.136 0.000 1.333 189 K HN -0.334 nan 8.250 nan 0.000 0.434 190 V N 5.510 125.439 119.914 0.025 0.000 2.277 190 V HA 0.247 4.367 4.120 -0.000 0.000 0.269 190 V C 0.180 176.315 176.094 0.068 0.000 1.036 190 V CA -0.852 61.474 62.300 0.043 0.000 0.821 190 V CB 0.516 32.338 31.823 -0.002 0.000 1.052 190 V HN 0.729 nan 8.190 nan 0.000 0.462 191 L N 3.255 124.550 121.223 0.120 0.000 2.640 191 L HA -0.107 4.233 4.340 -0.000 0.000 0.300 191 L C 1.587 178.478 176.870 0.035 0.000 1.259 191 L CA 0.760 55.651 54.840 0.085 0.000 0.879 191 L CB 0.173 42.265 42.059 0.055 0.000 1.125 191 L HN 0.719 nan 8.230 nan 0.000 0.507 192 Q N 2.054 121.870 119.800 0.028 0.000 2.252 192 Q HA 0.083 4.423 4.340 -0.000 0.000 0.195 192 Q C 0.120 176.129 176.000 0.015 0.000 0.974 192 Q CA 0.725 56.535 55.803 0.012 0.000 0.846 192 Q CB 0.595 29.342 28.738 0.015 0.000 0.943 192 Q HN 0.570 nan 8.270 nan 0.000 0.516 193 K N 0.000 120.411 120.400 0.018 0.000 2.780 193 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 193 K CA 0.000 56.300 56.287 0.021 0.000 0.838 193 K CB 0.000 32.512 32.500 0.020 0.000 1.064 193 K HN 0.000 nan 8.250 nan 0.000 0.543