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 2ajx_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.803 40.800 0.006 0.000 0.688 2 I N 0.791 121.370 120.570 0.016 0.000 2.648 2 I HA 0.121 4.269 4.170 -0.038 0.000 0.284 2 I C 0.143 176.290 176.117 0.049 0.000 1.153 2 I CA -0.114 61.206 61.300 0.034 0.000 1.426 2 I CB 0.633 38.655 38.000 0.037 0.000 1.381 2 I HN -0.020 nan 8.210 nan 0.000 0.571 3 V N 7.989 127.937 119.914 0.057 0.000 2.417 3 V HA 0.413 4.510 4.120 -0.038 0.000 0.291 3 V C 0.061 176.204 176.094 0.081 0.000 1.024 3 V CA -0.460 61.881 62.300 0.068 0.000 0.861 3 V CB 1.646 33.505 31.823 0.060 0.000 0.985 3 V HN 0.437 nan 8.190 nan 0.000 0.436 4 I N 4.213 124.838 120.570 0.093 0.000 2.355 4 I HA 0.422 4.569 4.170 -0.038 0.000 0.288 4 I C 0.162 176.346 176.117 0.111 0.000 0.999 4 I CA -0.082 61.279 61.300 0.102 0.000 1.163 4 I CB 1.892 39.943 38.000 0.085 0.000 1.316 4 I HN 0.520 nan 8.210 nan 0.000 0.454 5 T N 5.789 120.409 114.554 0.110 0.000 2.895 5 T HA 0.506 4.833 4.350 -0.038 0.000 0.283 5 T C -0.461 174.313 174.700 0.123 0.000 1.014 5 T CA -0.708 61.456 62.100 0.107 0.000 1.037 5 T CB 1.711 70.632 68.868 0.087 0.000 1.006 5 T HN 0.491 nan 8.240 nan 0.000 0.468 6 Q N 1.175 121.047 119.800 0.121 0.000 2.359 6 Q HA 0.415 4.732 4.340 -0.038 0.000 0.274 6 Q C -1.492 174.571 176.000 0.105 0.000 1.074 6 Q CA -0.993 54.893 55.803 0.138 0.000 0.810 6 Q CB 2.300 31.134 28.738 0.160 0.000 1.342 6 Q HN 0.503 nan 8.270 nan 0.000 0.427 7 D N 1.696 122.158 120.400 0.102 0.000 2.217 7 D HA 0.138 4.755 4.640 -0.038 0.000 0.248 7 D C -0.439 175.902 176.300 0.067 0.000 1.008 7 D CA -0.364 53.680 54.000 0.074 0.000 0.914 7 D CB 1.212 42.050 40.800 0.063 0.000 1.182 7 D HN 0.453 nan 8.370 nan 0.000 0.451 8 E N 0.675 120.906 120.200 0.051 0.000 2.349 8 E HA 0.325 4.652 4.350 -0.038 0.000 0.262 8 E C -0.546 176.076 176.600 0.037 0.000 1.088 8 E CA -0.774 55.652 56.400 0.044 0.000 0.899 8 E CB 0.761 30.483 29.700 0.036 0.000 1.044 8 E HN 0.075 nan 8.360 nan 0.000 0.420 9 L N 2.247 123.491 121.223 0.035 0.000 2.417 9 L HA 0.016 4.333 4.340 -0.038 0.000 0.268 9 L C 1.427 178.313 176.870 0.026 0.000 1.158 9 L CA 0.486 55.341 54.840 0.025 0.000 0.819 9 L CB 1.244 43.316 42.059 0.023 0.000 1.112 9 L HN 0.876 nan 8.230 nan 0.000 0.458 10 S N 0.975 116.687 115.700 0.020 0.000 2.489 10 S HA 0.074 4.521 4.470 -0.038 0.000 0.228 10 S C 0.415 175.029 174.600 0.023 0.000 0.995 10 S CA 0.248 58.459 58.200 0.019 0.000 0.934 10 S CB -0.511 62.697 63.200 0.014 0.000 0.771 10 S HN 0.817 nan 8.310 nan 0.000 0.522 11 N N 0.000 118.718 118.700 0.030 0.000 3.185 11 N HA 0.289 5.006 4.740 -0.038 0.000 0.238 11 N C -3.751 171.794 175.510 0.058 0.000 1.451 11 N CA -1.384 51.692 53.050 0.043 0.000 0.888 11 N CB 0.456 38.966 38.487 0.038 0.000 1.413 11 N HN -0.044 nan 8.380 nan 0.000 0.511 12 P HA 0.161 nan 4.420 nan 0.000 0.275 12 P C 0.055 177.396 177.300 0.068 0.000 1.228 12 P CA -0.289 62.876 63.100 0.109 0.000 0.786 12 P CB 1.017 32.834 31.700 0.196 0.000 0.927 13 V N -0.169 119.770 119.914 0.042 0.000 2.837 13 V HA 0.501 4.598 4.120 -0.038 0.000 0.310 13 V C 0.141 176.232 176.094 -0.006 0.000 1.059 13 V CA -0.495 61.811 62.300 0.009 0.000 1.004 13 V CB 0.992 32.807 31.823 -0.013 0.000 1.045 13 V HN 0.485 nan 8.190 nan 0.000 0.465 14 T N 2.973 117.517 114.554 -0.017 0.000 2.832 14 T HA 0.246 4.573 4.350 -0.038 0.000 0.296 14 T C 0.400 175.075 174.700 -0.042 0.000 0.968 14 T CA 0.326 62.408 62.100 -0.030 0.000 1.107 14 T CB 0.953 69.806 68.868 -0.025 0.000 0.916 14 T HN 1.074 nan 8.240 nan 0.000 0.517 15 S N 2.255 117.924 115.700 -0.050 0.000 2.552 15 S HA 0.359 4.806 4.470 -0.038 0.000 0.289 15 S C 1.594 176.163 174.600 -0.051 0.000 1.304 15 S CA 0.921 59.090 58.200 -0.052 0.000 1.063 15 S CB -0.419 62.747 63.200 -0.056 0.000 0.848 15 S HN 1.175 nan 8.310 nan 0.000 0.499 16 G N 3.747 112.512 108.800 -0.058 0.000 2.234 16 G HA2 -0.166 3.771 3.960 -0.038 0.000 0.235 16 G HA3 -0.166 3.771 3.960 -0.038 0.000 0.235 16 G C 0.003 174.864 174.900 -0.065 0.000 0.997 16 G CA 0.182 45.246 45.100 -0.059 0.000 0.623 16 G HN 0.662 nan 8.290 nan 0.000 0.514 17 E N 0.847 121.009 120.200 -0.064 0.000 2.312 17 E HA 0.620 4.947 4.350 -0.038 0.000 0.259 17 E C 0.150 176.698 176.600 -0.087 0.000 1.122 17 E CA -0.153 56.208 56.400 -0.065 0.000 0.922 17 E CB 1.042 30.710 29.700 -0.052 0.000 1.109 17 E HN 0.223 nan 8.360 nan 0.000 0.442 18 S N 0.104 115.752 115.700 -0.087 0.000 2.554 18 S HA 0.475 4.922 4.470 -0.038 0.000 0.278 18 S C -0.207 174.328 174.600 -0.109 0.000 1.242 18 S CA -0.729 57.405 58.200 -0.110 0.000 1.051 18 S CB 1.037 64.178 63.200 -0.098 0.000 0.986 18 S HN 0.217 nan 8.310 nan 0.000 0.502 19 V N 2.079 121.908 119.914 -0.141 0.000 2.789 19 V HA 0.575 4.672 4.120 -0.038 0.000 0.311 19 V C -0.413 175.578 176.094 -0.172 0.000 1.073 19 V CA -0.719 61.497 62.300 -0.141 0.000 0.921 19 V CB 2.328 34.059 31.823 -0.153 0.000 1.009 19 V HN 0.847 nan 8.190 nan 0.000 0.426 20 S N 4.185 119.798 115.700 -0.145 0.000 2.502 20 S HA 0.758 5.205 4.470 -0.038 0.000 0.304 20 S C -0.668 173.841 174.600 -0.152 0.000 1.097 20 S CA -0.416 57.692 58.200 -0.154 0.000 1.045 20 S CB 1.339 64.483 63.200 -0.094 0.000 1.019 20 S HN 0.531 nan 8.310 nan 0.000 0.481 21 I N 2.135 122.574 120.570 -0.219 0.000 2.465 21 I HA 0.405 4.552 4.170 -0.038 0.000 0.291 21 I C -0.030 176.091 176.117 0.006 0.000 1.014 21 I CA -0.318 60.892 61.300 -0.149 0.000 1.093 21 I CB 2.110 39.934 38.000 -0.294 0.000 1.267 21 I HN 0.461 nan 8.210 nan 0.000 0.431 22 S N 3.900 119.709 115.700 0.182 0.000 2.681 22 S HA 0.628 5.076 4.470 -0.038 0.000 0.299 22 S C -0.972 173.906 174.600 0.465 0.000 1.113 22 S CA -0.582 57.808 58.200 0.317 0.000 1.013 22 S CB 2.053 65.359 63.200 0.177 0.000 1.076 22 S HN 0.755 nan 8.310 nan 0.000 0.534 23 c N 2.176 121.045 118.600 0.448 0.000 2.891 23 c HA 0.792 5.339 4.570 -0.038 0.000 0.342 23 c C -1.074 173.202 174.090 0.309 0.000 1.126 23 c CA -0.604 55.923 56.329 0.330 0.000 1.322 23 c CB 1.046 43.656 42.510 0.167 0.000 1.763 23 c HN 1.067 nan 8.230 nan 0.000 0.491 24 R N 3.350 123.981 120.500 0.218 0.000 2.575 24 R HA 0.714 5.031 4.340 -0.038 0.000 0.293 24 R C -1.041 175.365 176.300 0.177 0.000 0.983 24 R CA 0.049 56.250 56.100 0.167 0.000 0.887 24 R CB 1.968 32.324 30.300 0.093 0.000 1.184 24 R HN 0.846 nan 8.270 nan 0.000 0.445 25 S N 1.152 116.975 115.700 0.205 0.000 2.509 25 S HA 0.211 4.658 4.470 -0.038 0.000 0.297 25 S C 0.677 175.343 174.600 0.110 0.000 1.118 25 S CA -0.448 57.860 58.200 0.180 0.000 1.074 25 S CB 1.426 64.790 63.200 0.273 0.000 1.038 25 S HN 0.731 nan 8.310 nan 0.000 0.498 26 S N 3.198 118.949 115.700 0.085 0.000 2.607 26 S HA 0.034 4.481 4.470 -0.038 0.000 0.224 26 S C 0.971 175.603 174.600 0.054 0.000 0.969 26 S CA 0.642 58.877 58.200 0.059 0.000 0.927 26 S CB -0.430 62.799 63.200 0.049 0.000 0.772 26 S HN 0.854 nan 8.310 nan 0.000 0.533 27 K N 0.543 120.981 120.400 0.065 0.000 2.574 27 K HA 0.147 4.444 4.320 -0.038 0.000 0.215 27 K C 0.348 176.987 176.600 0.065 0.000 1.485 27 K CA 0.465 56.782 56.287 0.051 0.000 1.006 27 K CB -0.117 32.399 32.500 0.028 0.000 1.254 27 K HN 0.250 nan 8.250 nan 0.000 0.580 28 D N 1.226 121.685 120.400 0.099 0.000 2.336 28 D HA 0.146 4.763 4.640 -0.038 0.000 0.228 28 D C 1.133 177.483 176.300 0.083 0.000 1.120 28 D CA 0.515 54.571 54.000 0.094 0.000 0.839 28 D CB 0.375 41.249 40.800 0.124 0.000 0.932 28 D HN 0.443 nan 8.370 nan 0.000 0.509 29 G N 0.349 109.198 108.800 0.080 0.000 2.184 29 G HA2 -0.355 3.582 3.960 -0.038 0.000 0.264 29 G HA3 -0.355 3.582 3.960 -0.038 0.000 0.264 29 G C 0.359 175.288 174.900 0.048 0.000 0.975 29 G CA 0.161 45.295 45.100 0.057 0.000 0.642 29 G HN 0.503 nan 8.290 nan 0.000 0.536 30 R N 0.215 120.752 120.500 0.062 0.000 2.486 30 R HA 0.580 4.897 4.340 -0.038 0.000 0.286 30 R C -0.487 175.820 176.300 0.012 0.000 0.999 30 R CA -0.161 55.913 56.100 -0.043 0.000 0.993 30 R CB 1.028 31.206 30.300 -0.204 0.000 1.084 30 R HN 0.113 nan 8.270 nan 0.000 0.487 31 T N 2.765 117.280 114.554 -0.065 0.000 2.756 31 T HA 0.230 4.557 4.350 -0.038 0.000 0.290 31 T C -0.876 173.771 174.700 -0.088 0.000 0.985 31 T CA -0.387 61.744 62.100 0.052 0.000 0.955 31 T CB 0.251 69.196 68.868 0.128 0.000 0.930 31 T HN 0.320 nan 8.240 nan 0.000 0.451 32 Y N 3.908 124.197 120.300 -0.018 0.000 2.714 32 Y HA 0.497 5.023 4.550 -0.041 0.000 0.333 32 Y C 0.003 175.819 175.900 -0.141 0.000 1.220 32 Y CA -0.874 57.203 58.100 -0.038 0.000 1.513 32 Y CB 0.027 38.514 38.460 0.044 0.000 1.435 32 Y HN 0.438 nan 8.280 nan 0.000 0.489 33 L N 2.959 124.072 121.223 -0.184 0.000 2.409 33 L HA 0.609 4.926 4.340 -0.038 0.000 0.272 33 L C -1.387 175.279 176.870 -0.340 0.000 0.980 33 L CA -0.533 54.071 54.840 -0.394 0.000 0.826 33 L CB 1.099 42.648 42.059 -0.851 0.000 1.268 33 L HN 0.277 nan 8.230 nan 0.000 0.407 34 N N 3.574 122.070 118.700 -0.340 0.000 2.456 34 N HA 0.484 5.201 4.740 -0.038 0.000 0.296 34 N C -1.803 173.488 175.510 -0.364 0.000 1.102 34 N CA -0.076 52.786 53.050 -0.314 0.000 0.924 34 N CB 1.371 39.659 38.487 -0.332 0.000 1.186 34 N HN 0.519 nan 8.380 nan 0.000 0.492 35 W N 1.157 122.335 121.300 -0.204 0.000 2.600 35 W HA 0.512 5.146 4.660 -0.042 0.000 0.325 35 W C -0.800 175.612 176.519 -0.178 0.000 1.034 35 W CA -0.518 56.813 57.345 -0.023 0.000 1.226 35 W CB 0.942 30.429 29.460 0.045 0.000 1.379 35 W HN 0.311 nan 8.180 nan 0.000 0.466 36 F N 3.572 123.758 119.950 0.393 0.000 2.561 36 F HA 0.606 5.116 4.527 -0.028 0.000 0.321 36 F C -0.487 175.407 175.800 0.157 0.000 1.065 36 F CA -1.285 56.849 58.000 0.225 0.000 0.934 36 F CB 1.510 40.637 39.000 0.211 0.000 1.215 36 F HN -0.036 nan 8.300 nan 0.000 0.471 37 L N 2.537 123.841 121.223 0.135 0.000 2.356 37 L HA 0.501 4.818 4.340 -0.038 0.000 0.277 37 L C -0.957 175.878 176.870 -0.058 0.000 0.996 37 L CA -0.408 54.290 54.840 -0.236 0.000 0.822 37 L CB 1.751 43.534 42.059 -0.461 0.000 1.256 37 L HN 0.701 nan 8.230 nan 0.000 0.413 38 Q N 4.987 124.765 119.800 -0.036 0.000 2.413 38 Q HA 0.452 4.769 4.340 -0.038 0.000 0.258 38 Q C -0.709 175.281 176.000 -0.018 0.000 1.037 38 Q CA -0.576 55.240 55.803 0.021 0.000 0.764 38 Q CB 0.789 29.596 28.738 0.115 0.000 1.217 38 Q HN 0.698 nan 8.270 nan 0.000 0.490 39 R N 3.118 123.600 120.500 -0.031 0.000 2.707 39 R HA 0.247 4.564 4.340 -0.038 0.000 0.270 39 R C -2.257 174.046 176.300 0.005 0.000 1.083 39 R CA -1.634 54.455 56.100 -0.018 0.000 1.182 39 R CB -0.131 30.160 30.300 -0.014 0.000 1.084 39 R HN 0.478 nan 8.270 nan 0.000 0.528 40 P HA -0.069 nan 4.420 nan 0.000 0.261 40 P C 0.351 177.659 177.300 0.013 0.000 1.183 40 P CA 1.165 64.279 63.100 0.023 0.000 0.761 40 P CB 0.346 32.059 31.700 0.022 0.000 0.785 41 G N 1.447 110.257 108.800 0.016 0.000 2.166 41 G HA2 -0.232 3.705 3.960 -0.038 0.000 0.260 41 G HA3 -0.232 3.705 3.960 -0.038 0.000 0.260 41 G C 0.139 175.037 174.900 -0.004 0.000 0.986 41 G CA -0.048 45.055 45.100 0.006 0.000 0.683 41 G HN 0.518 nan 8.290 nan 0.000 0.527 42 Q N -0.216 119.580 119.800 -0.006 0.000 2.306 42 Q HA 0.685 5.002 4.340 -0.038 0.000 0.269 42 Q C 0.227 176.212 176.000 -0.025 0.000 1.053 42 Q CA -0.497 55.298 55.803 -0.014 0.000 0.879 42 Q CB 1.466 30.197 28.738 -0.011 0.000 1.344 42 Q HN 0.229 nan 8.270 nan 0.000 0.464 43 S N 1.552 117.234 115.700 -0.030 0.000 2.617 43 S HA 0.423 4.871 4.470 -0.038 0.000 0.269 43 S C -2.204 172.372 174.600 -0.040 0.000 1.292 43 S CA -0.832 57.338 58.200 -0.049 0.000 1.010 43 S CB 0.188 63.364 63.200 -0.041 0.000 0.944 43 S HN 0.327 nan 8.310 nan 0.000 0.536 44 P HA 0.116 nan 4.420 nan 0.000 0.269 44 P C -0.840 176.525 177.300 0.108 0.000 1.209 44 P CA -0.121 62.965 63.100 -0.024 0.000 0.776 44 P CB 0.313 31.870 31.700 -0.238 0.000 0.876 45 Q N 2.409 122.327 119.800 0.196 0.000 2.321 45 Q HA 0.421 4.738 4.340 -0.038 0.000 0.270 45 Q C -1.421 174.688 176.000 0.182 0.000 1.032 45 Q CA -1.049 54.847 55.803 0.153 0.000 0.784 45 Q CB 1.176 29.930 28.738 0.027 0.000 1.264 45 Q HN 0.255 nan 8.270 nan 0.000 0.448 46 L N 4.993 126.252 121.223 0.059 0.000 2.410 46 L HA 0.142 4.459 4.340 -0.038 0.000 0.273 46 L C -0.360 176.384 176.870 -0.209 0.000 1.152 46 L CA 0.643 55.297 54.840 -0.308 0.000 0.855 46 L CB 0.520 42.349 42.059 -0.385 0.000 1.129 46 L HN 0.952 nan 8.230 nan 0.000 0.463 47 L N 5.080 126.172 121.223 -0.219 0.000 2.433 47 L HA 0.306 4.623 4.340 -0.038 0.000 0.200 47 L C -0.016 176.823 176.870 -0.051 0.000 1.059 47 L CA 0.058 54.797 54.840 -0.169 0.000 0.835 47 L CB 0.140 42.056 42.059 -0.237 0.000 1.076 47 L HN 0.442 nan 8.230 nan 0.000 0.481 48 I N -0.526 120.046 120.570 0.003 0.000 2.647 48 I HA 0.327 4.475 4.170 -0.038 0.000 0.295 48 I C -1.109 175.046 176.117 0.063 0.000 1.078 48 I CA -0.641 60.706 61.300 0.078 0.000 1.048 48 I CB 1.980 40.098 38.000 0.196 0.000 1.239 48 I HN 0.003 nan 8.210 nan 0.000 0.421 49 Y N 2.743 122.959 120.300 -0.141 0.000 2.609 49 Y HA 0.702 5.232 4.550 -0.033 0.000 0.342 49 Y C 0.270 176.061 175.900 -0.182 0.000 1.058 49 Y CA -1.709 56.264 58.100 -0.212 0.000 1.055 49 Y CB 1.066 39.370 38.460 -0.259 0.000 1.292 49 Y HN 0.425 nan 8.280 nan 0.000 0.476 50 L N 2.589 123.681 121.223 -0.219 0.000 3.839 50 L HA -0.412 3.906 4.340 -0.038 0.000 0.416 50 L C 1.335 178.054 176.870 -0.251 0.000 1.195 50 L CA 1.151 55.778 54.840 -0.356 0.000 0.946 50 L CB -1.080 40.697 42.059 -0.470 0.000 1.891 50 L HN 1.088 nan 8.230 nan 0.000 0.963 51 M N -1.325 118.177 119.600 -0.164 0.000 2.822 51 M HA -0.438 4.019 4.480 -0.038 0.000 0.153 51 M C 0.983 177.311 176.300 0.047 0.000 0.689 51 M CA 2.524 57.803 55.300 -0.035 0.000 0.586 51 M CB -0.942 31.676 32.600 0.029 0.000 2.147 51 M HN 0.655 nan 8.290 nan 0.000 0.262 52 S N -2.195 113.468 115.700 -0.061 0.000 2.817 52 S HA 0.285 4.732 4.470 -0.038 0.000 0.262 52 S C 0.170 174.690 174.600 -0.133 0.000 1.051 52 S CA 0.112 58.284 58.200 -0.047 0.000 1.185 52 S CB 0.786 63.969 63.200 -0.029 0.000 1.152 52 S HN 0.437 nan 8.310 nan 0.000 0.653 53 T N 3.658 118.034 114.554 -0.297 0.000 2.743 53 T HA 0.379 4.707 4.350 -0.038 0.000 0.293 53 T C -0.047 174.469 174.700 -0.308 0.000 0.945 53 T CA -0.349 61.498 62.100 -0.422 0.000 1.030 53 T CB 0.722 69.073 68.868 -0.863 0.000 0.912 53 T HN 0.257 nan 8.240 nan 0.000 0.483 54 R N 1.866 122.299 120.500 -0.112 0.000 2.491 54 R HA 0.482 4.799 4.340 -0.038 0.000 0.283 54 R C 0.567 176.941 176.300 0.124 0.000 1.072 54 R CA -0.402 55.706 56.100 0.014 0.000 1.048 54 R CB 0.588 30.908 30.300 0.033 0.000 0.983 54 R HN 0.739 nan 8.270 nan 0.000 0.450 55 A N 2.170 125.087 122.820 0.161 0.000 2.346 55 A HA 0.087 4.384 4.320 -0.038 0.000 0.252 55 A C 0.256 177.883 177.584 0.071 0.000 1.089 55 A CA -0.233 51.900 52.037 0.159 0.000 0.797 55 A CB 0.693 19.703 19.000 0.017 0.000 1.047 55 A HN 0.681 nan 8.150 nan 0.000 0.494 56 S N -0.092 115.631 115.700 0.038 0.000 2.563 56 S HA 0.366 4.813 4.470 -0.038 0.000 0.294 56 S C 1.481 176.087 174.600 0.011 0.000 1.279 56 S CA 1.141 59.353 58.200 0.021 0.000 1.069 56 S CB -0.526 62.674 63.200 -0.000 0.000 0.828 56 S HN 2.495 nan 8.310 nan 0.000 0.497 57 G N 2.973 111.785 108.800 0.019 0.000 2.184 57 G HA2 -0.244 3.693 3.960 -0.038 0.000 0.264 57 G HA3 -0.244 3.693 3.960 -0.038 0.000 0.264 57 G C 0.200 175.116 174.900 0.027 0.000 0.975 57 G CA 0.205 45.316 45.100 0.019 0.000 0.642 57 G HN 1.059 nan 8.290 nan 0.000 0.536 58 V N 1.524 121.455 119.914 0.028 0.000 2.555 58 V HA 0.505 4.602 4.120 -0.038 0.000 0.286 58 V C 1.386 177.546 176.094 0.110 0.000 1.044 58 V CA 0.438 62.761 62.300 0.038 0.000 1.026 58 V CB 1.518 33.340 31.823 -0.002 0.000 0.981 58 V HN 0.692 nan 8.190 nan 0.000 0.480 59 S N 2.979 118.795 115.700 0.194 0.000 2.558 59 S HA -0.040 4.407 4.470 -0.038 0.000 0.288 59 S C 1.255 175.979 174.600 0.207 0.000 1.318 59 S CA -0.069 58.255 58.200 0.207 0.000 1.056 59 S CB 0.328 63.678 63.200 0.250 0.000 0.853 59 S HN 0.954 nan 8.310 nan 0.000 0.505 60 D N 4.265 124.722 120.400 0.094 0.000 2.392 60 D HA -0.108 4.509 4.640 -0.038 0.000 0.228 60 D C 1.347 177.647 176.300 -0.000 0.000 1.003 60 D CA 0.582 54.614 54.000 0.052 0.000 0.917 60 D CB -0.193 40.618 40.800 0.019 0.000 0.890 60 D HN 0.624 nan 8.370 nan 0.000 0.532 61 R N -0.850 119.620 120.500 -0.050 0.000 2.235 61 R HA 0.076 4.394 4.340 -0.038 0.000 0.213 61 R C 0.052 176.128 176.300 -0.374 0.000 1.059 61 R CA 0.297 56.254 56.100 -0.238 0.000 0.997 61 R CB -0.061 30.022 30.300 -0.362 0.000 0.884 61 R HN 0.155 nan 8.270 nan 0.000 0.462 62 F N 0.614 120.540 119.950 -0.040 0.000 2.410 62 F HA 0.221 4.729 4.527 -0.031 0.000 0.349 62 F C 0.508 176.266 175.800 -0.069 0.000 1.117 62 F CA -0.544 57.419 58.000 -0.061 0.000 1.104 62 F CB 1.608 40.591 39.000 -0.028 0.000 1.122 62 F HN -0.154 nan 8.300 nan 0.000 0.483 63 S N 1.535 117.264 115.700 0.048 0.000 2.564 63 S HA 0.938 5.385 4.470 -0.038 0.000 0.274 63 S C -0.737 173.847 174.600 -0.026 0.000 1.124 63 S CA -0.837 57.369 58.200 0.009 0.000 0.869 63 S CB 1.838 65.025 63.200 -0.022 0.000 1.105 63 S HN 0.919 nan 8.310 nan 0.000 0.472 64 G N 0.391 109.197 108.800 0.009 0.000 2.524 64 G HA2 0.736 4.673 3.960 -0.038 0.000 0.310 64 G HA3 0.736 4.673 3.960 -0.038 0.000 0.310 64 G C -0.639 174.316 174.900 0.091 0.000 1.279 64 G CA -0.387 44.745 45.100 0.053 0.000 0.974 64 G HN 1.519 nan 8.290 nan 0.000 0.484 65 S N -0.458 115.328 115.700 0.144 0.000 2.819 65 S HA 0.989 5.437 4.470 -0.038 0.000 0.299 65 S C 0.004 174.737 174.600 0.222 0.000 1.192 65 S CA -0.135 58.146 58.200 0.135 0.000 0.847 65 S CB 1.714 64.953 63.200 0.064 0.000 1.224 65 S HN 2.519 nan 8.310 nan 0.000 0.537 66 G N 0.023 108.908 108.800 0.141 0.000 2.361 66 G HA2 0.420 4.357 3.960 -0.038 0.000 0.331 66 G HA3 0.420 4.357 3.960 -0.038 0.000 0.331 66 G C -0.269 174.631 174.900 0.000 0.000 1.324 66 G CA 0.038 45.182 45.100 0.075 0.000 0.984 66 G HN 1.703 nan 8.290 nan 0.000 0.586 67 S N -1.122 114.468 115.700 -0.183 0.000 3.006 67 S HA 0.716 5.164 4.470 -0.038 0.000 0.225 67 S C 1.885 176.410 174.600 -0.126 0.000 1.097 67 S CA 0.910 59.032 58.200 -0.129 0.000 1.260 67 S CB 0.628 63.742 63.200 -0.143 0.000 1.085 67 S HN 2.060 nan 8.310 nan 0.000 0.568 68 G N -0.015 108.717 108.800 -0.113 0.000 2.595 68 G HA2 0.193 4.131 3.960 -0.038 0.000 0.213 68 G HA3 0.193 4.131 3.960 -0.038 0.000 0.213 68 G C 1.138 176.032 174.900 -0.009 0.000 1.141 68 G CA 0.951 46.068 45.100 0.029 0.000 0.806 68 G HN 0.893 nan 8.290 nan 0.000 0.530 69 T N -3.644 110.719 114.554 -0.319 0.000 3.016 69 T HA 0.255 4.582 4.350 -0.038 0.000 0.271 69 T C -0.274 174.084 174.700 -0.571 0.000 0.968 69 T CA -0.244 61.698 62.100 -0.263 0.000 0.891 69 T CB 0.892 69.719 68.868 -0.068 0.000 1.149 69 T HN -0.043 nan 8.240 nan 0.000 0.524 70 D N 1.128 120.992 120.400 -0.893 0.000 2.492 70 D HA 0.547 5.164 4.640 -0.038 0.000 0.248 70 D C -1.378 174.441 176.300 -0.801 0.000 1.101 70 D CA -0.253 53.385 54.000 -0.602 0.000 0.840 70 D CB 1.663 42.312 40.800 -0.250 0.000 1.209 70 D HN 0.248 nan 8.370 nan 0.000 0.524 71 F N 0.081 120.123 119.950 0.153 0.000 2.577 71 F HA 0.486 4.992 4.527 -0.034 0.000 0.318 71 F C 0.499 176.519 175.800 0.367 0.000 1.065 71 F CA -0.715 57.432 58.000 0.245 0.000 0.929 71 F CB 2.256 41.411 39.000 0.259 0.000 1.237 71 F HN -0.114 nan 8.300 nan 0.000 0.468 72 T N 2.917 117.763 114.554 0.488 0.000 2.881 72 T HA 0.503 4.830 4.350 -0.038 0.000 0.290 72 T C -1.574 173.111 174.700 -0.026 0.000 1.000 72 T CA -0.458 61.784 62.100 0.237 0.000 0.978 72 T CB 1.726 70.645 68.868 0.086 0.000 0.997 72 T HN 0.490 nan 8.240 nan 0.000 0.443 73 L N 3.213 124.128 121.223 -0.513 0.000 2.272 73 L HA 0.630 4.947 4.340 -0.038 0.000 0.289 73 L C -0.078 176.530 176.870 -0.436 0.000 1.032 73 L CA -0.303 54.047 54.840 -0.817 0.000 0.810 73 L CB 1.026 42.099 42.059 -1.643 0.000 1.205 73 L HN 0.693 nan 8.230 nan 0.000 0.422 74 E N 5.182 125.219 120.200 -0.271 0.000 2.166 74 E HA 0.497 4.824 4.350 -0.038 0.000 0.275 74 E C -1.340 175.118 176.600 -0.237 0.000 0.941 74 E CA -0.538 55.734 56.400 -0.213 0.000 0.784 74 E CB 1.114 30.729 29.700 -0.143 0.000 1.115 74 E HN 0.691 nan 8.360 nan 0.000 0.399 75 I N 3.630 124.027 120.570 -0.289 0.000 2.354 75 I HA 0.216 4.364 4.170 -0.038 0.000 0.286 75 I C -0.316 175.600 176.117 -0.334 0.000 1.007 75 I CA -0.637 60.405 61.300 -0.431 0.000 1.167 75 I CB 1.796 39.533 38.000 -0.440 0.000 1.320 75 I HN 0.401 nan 8.210 nan 0.000 0.458 76 S N 5.796 121.296 115.700 -0.333 0.000 2.565 76 S HA 0.359 4.806 4.470 -0.038 0.000 0.274 76 S C 0.188 174.657 174.600 -0.219 0.000 1.309 76 S CA -0.627 57.439 58.200 -0.224 0.000 1.043 76 S CB 0.684 63.778 63.200 -0.176 0.000 0.939 76 S HN 0.627 nan 8.310 nan 0.000 0.504 77 R N -0.069 120.340 120.500 -0.152 0.000 3.059 77 R HA -0.141 4.176 4.340 -0.038 0.000 0.251 77 R C -0.233 175.985 176.300 -0.137 0.000 0.886 77 R CA -0.113 55.914 56.100 -0.122 0.000 0.634 77 R CB -2.065 28.174 30.300 -0.101 0.000 1.282 77 R HN 0.452 nan 8.270 nan 0.000 0.487 78 V N 1.322 121.156 119.914 -0.134 0.000 2.788 78 V HA 0.023 4.121 4.120 -0.038 0.000 0.307 78 V C 0.748 176.801 176.094 -0.068 0.000 1.069 78 V CA 0.812 63.042 62.300 -0.116 0.000 1.173 78 V CB 0.691 32.459 31.823 -0.092 0.000 0.925 78 V HN 0.435 nan 8.190 nan 0.000 0.492 79 K N 4.366 124.745 120.400 -0.035 0.000 2.350 79 K HA 0.697 4.994 4.320 -0.038 0.000 0.241 79 K C 0.980 177.585 176.600 0.009 0.000 0.994 79 K CA -0.248 56.032 56.287 -0.013 0.000 0.839 79 K CB 1.781 34.282 32.500 0.002 0.000 1.244 79 K HN 0.663 nan 8.250 nan 0.000 0.443 80 A N 1.342 124.158 122.820 -0.008 0.000 1.948 80 A HA -0.223 4.074 4.320 -0.038 0.000 0.220 80 A C 1.743 179.336 177.584 0.014 0.000 1.177 80 A CA 2.080 54.108 52.037 -0.014 0.000 0.636 80 A CB -0.708 18.269 19.000 -0.037 0.000 0.815 80 A HN 0.899 nan 8.150 nan 0.000 0.449 81 E N -0.573 119.647 120.200 0.033 0.000 2.478 81 E HA -0.136 4.191 4.350 -0.038 0.000 0.198 81 E C 0.151 176.813 176.600 0.103 0.000 1.046 81 E CA 0.924 57.356 56.400 0.053 0.000 0.870 81 E CB -0.243 29.489 29.700 0.054 0.000 0.818 81 E HN 0.488 nan 8.360 nan 0.000 0.527 82 D N 1.734 122.222 120.400 0.147 0.000 2.349 82 D HA -0.010 4.607 4.640 -0.038 0.000 0.224 82 D C 0.907 177.367 176.300 0.267 0.000 1.029 82 D CA 0.376 54.539 54.000 0.272 0.000 0.879 82 D CB 0.342 41.333 40.800 0.317 0.000 0.906 82 D HN 0.218 nan 8.370 nan 0.000 0.528 83 V N -1.644 118.362 119.914 0.153 0.000 2.843 83 V HA 0.660 4.757 4.120 -0.038 0.000 0.305 83 V C 0.849 177.003 176.094 0.101 0.000 1.065 83 V CA 0.243 62.628 62.300 0.142 0.000 1.116 83 V CB 0.900 32.767 31.823 0.074 0.000 0.968 83 V HN 0.291 nan 8.190 nan 0.000 0.487 84 G N 2.386 111.254 108.800 0.113 0.000 2.334 84 G HA2 0.310 4.247 3.960 -0.038 0.000 0.249 84 G HA3 0.310 4.247 3.960 -0.038 0.000 0.249 84 G C -1.209 173.723 174.900 0.054 0.000 1.327 84 G CA -0.176 44.949 45.100 0.042 0.000 0.979 84 G HN 1.424 nan 8.290 nan 0.000 0.471 85 V N 0.753 120.651 119.914 -0.026 0.000 2.487 85 V HA 0.626 4.723 4.120 -0.038 0.000 0.298 85 V C -1.198 174.810 176.094 -0.144 0.000 1.028 85 V CA -0.680 61.591 62.300 -0.048 0.000 0.860 85 V CB 1.358 33.123 31.823 -0.096 0.000 0.991 85 V HN 0.597 nan 8.190 nan 0.000 0.427 86 Y N 4.153 124.432 120.300 -0.035 0.000 2.320 86 Y HA 0.663 5.196 4.550 -0.029 0.000 0.334 86 Y C -0.440 175.522 175.900 0.103 0.000 1.055 86 Y CA -0.534 57.666 58.100 0.166 0.000 1.143 86 Y CB 1.267 39.866 38.460 0.232 0.000 1.193 86 Y HN 0.532 nan 8.280 nan 0.000 0.477 87 Y N 1.548 122.144 120.300 0.494 0.000 2.462 87 Y HA 0.556 5.093 4.550 -0.022 0.000 0.346 87 Y C -0.010 176.110 175.900 0.367 0.000 0.976 87 Y CA -1.534 56.803 58.100 0.396 0.000 1.044 87 Y CB 1.327 39.968 38.460 0.303 0.000 1.230 87 Y HN 0.719 nan 8.280 nan 0.000 0.455 88 c N 1.205 119.905 118.600 0.166 0.000 2.401 88 c HA 0.871 5.418 4.570 -0.038 0.000 0.356 88 c C -0.570 173.505 174.090 -0.025 0.000 1.192 88 c CA -0.713 55.422 56.329 -0.323 0.000 2.028 88 c CB 1.318 43.200 42.510 -1.047 0.000 2.344 88 c HN 0.926 nan 8.230 nan 0.000 0.525 89 Q N 0.930 120.640 119.800 -0.150 0.000 2.340 89 Q HA 0.517 4.834 4.340 -0.038 0.000 0.276 89 Q C -1.457 174.423 176.000 -0.199 0.000 1.048 89 Q CA -0.185 55.485 55.803 -0.222 0.000 0.832 89 Q CB 2.120 30.598 28.738 -0.433 0.000 1.373 89 Q HN 0.920 nan 8.270 nan 0.000 0.409 90 Q N 1.490 121.220 119.800 -0.115 0.000 2.222 90 Q HA 0.463 4.781 4.340 -0.038 0.000 0.252 90 Q C -1.201 174.893 176.000 0.158 0.000 0.926 90 Q CA -0.340 55.454 55.803 -0.015 0.000 0.899 90 Q CB 1.119 29.865 28.738 0.012 0.000 1.250 90 Q HN 0.596 nan 8.270 nan 0.000 0.441 91 F N 2.154 122.039 119.950 -0.107 0.000 2.818 91 F HA 0.261 4.764 4.527 -0.040 0.000 0.369 91 F C 0.064 175.768 175.800 -0.159 0.000 1.327 91 F CA -0.686 57.124 58.000 -0.317 0.000 1.211 91 F CB 1.060 39.830 39.000 -0.383 0.000 1.036 91 F HN 0.596 nan 8.300 nan 0.000 0.510 92 V N -2.109 117.826 119.914 0.035 0.000 3.612 92 V HA 0.376 4.473 4.120 -0.038 0.000 0.268 92 V C -0.077 175.928 176.094 -0.149 0.000 1.365 92 V CA 0.513 62.749 62.300 -0.105 0.000 1.044 92 V CB 0.185 31.971 31.823 -0.061 0.000 0.820 92 V HN 0.286 nan 8.190 nan 0.000 0.444 93 E N -0.073 120.057 120.200 -0.117 0.000 2.335 93 E HA 0.436 4.763 4.350 -0.038 0.000 0.280 93 E C -1.817 174.444 176.600 -0.566 0.000 0.918 93 E CA -0.920 55.254 56.400 -0.377 0.000 0.765 93 E CB 1.116 30.697 29.700 -0.199 0.000 1.218 93 E HN 0.206 nan 8.360 nan 0.000 0.425 94 Y N 2.626 122.592 120.300 -0.558 0.000 2.442 94 Y HA 0.269 4.795 4.550 -0.041 0.000 0.330 94 Y C -1.657 174.041 175.900 -0.337 0.000 1.129 94 Y CA -1.734 55.968 58.100 -0.662 0.000 1.365 94 Y CB 0.105 38.253 38.460 -0.520 0.000 1.233 94 Y HN 0.397 nan 8.280 nan 0.000 0.529 95 P HA 0.166 nan 4.420 nan 0.000 0.281 95 P C -1.020 176.173 177.300 -0.179 0.000 1.249 95 P CA -0.488 62.508 63.100 -0.174 0.000 0.810 95 P CB 0.813 32.484 31.700 -0.048 0.000 1.008 96 F N 1.072 121.034 119.950 0.020 0.000 2.600 96 F HA 0.098 4.599 4.527 -0.043 0.000 0.345 96 F C 1.553 177.288 175.800 -0.108 0.000 1.271 96 F CA -0.035 57.936 58.000 -0.050 0.000 1.138 96 F CB -1.230 37.780 39.000 0.016 0.000 1.449 96 F HN 0.159 nan 8.300 nan 0.000 0.645 97 T N -0.778 113.824 114.554 0.079 0.000 2.898 97 T HA 0.429 4.756 4.350 -0.038 0.000 0.301 97 T C -0.269 174.405 174.700 -0.044 0.000 1.049 97 T CA -0.426 61.715 62.100 0.068 0.000 1.095 97 T CB 0.723 69.646 68.868 0.091 0.000 0.976 97 T HN 0.115 nan 8.240 nan 0.000 0.539 98 F N 0.261 120.256 119.950 0.074 0.000 2.470 98 F HA 0.621 5.127 4.527 -0.034 0.000 0.329 98 F C 1.270 177.135 175.800 0.108 0.000 1.072 98 F CA -0.653 57.390 58.000 0.072 0.000 0.989 98 F CB 1.233 40.233 39.000 0.000 0.000 1.193 98 F HN 0.950 nan 8.300 nan 0.000 0.481 99 G N -0.110 108.890 108.800 0.333 0.000 2.616 99 G HA2 0.297 4.234 3.960 -0.038 0.000 0.268 99 G HA3 0.297 4.234 3.960 -0.038 0.000 0.268 99 G C 0.678 175.765 174.900 0.312 0.000 1.213 99 G CA -0.091 45.158 45.100 0.248 0.000 0.926 99 G HN 0.741 nan 8.290 nan 0.000 0.523 100 S N -1.090 114.737 115.700 0.210 0.000 2.515 100 S HA 0.331 4.778 4.470 -0.038 0.000 0.231 100 S C 1.312 175.982 174.600 0.118 0.000 0.987 100 S CA 0.643 58.952 58.200 0.182 0.000 0.936 100 S CB -0.645 62.627 63.200 0.119 0.000 0.766 100 S HN 2.384 nan 8.310 nan 0.000 0.528 101 G N -0.312 108.504 108.800 0.026 0.000 2.721 101 G HA2 0.018 3.955 3.960 -0.038 0.000 0.686 101 G HA3 0.018 3.955 3.960 -0.038 0.000 0.686 101 G C -0.642 174.181 174.900 -0.130 0.000 1.236 101 G CA -0.512 44.376 45.100 -0.355 0.000 0.786 101 G HN 0.485 nan 8.290 nan 0.000 0.616 102 T N 2.203 116.716 114.554 -0.068 0.000 2.840 102 T HA 0.527 4.854 4.350 -0.038 0.000 0.287 102 T C 0.295 175.049 174.700 0.091 0.000 0.991 102 T CA -0.597 61.536 62.100 0.054 0.000 0.964 102 T CB 1.686 70.632 68.868 0.130 0.000 0.954 102 T HN 0.754 nan 8.240 nan 0.000 0.438 103 K N 2.876 123.320 120.400 0.073 0.000 2.218 103 K HA 0.544 4.841 4.320 -0.038 0.000 0.276 103 K C -0.979 175.706 176.600 0.143 0.000 1.022 103 K CA -0.723 55.629 56.287 0.108 0.000 0.946 103 K CB 0.535 33.082 32.500 0.078 0.000 1.000 103 K HN 0.332 nan 8.250 nan 0.000 0.468 104 L N 3.480 124.822 121.223 0.198 0.000 2.325 104 L HA 0.404 4.721 4.340 -0.038 0.000 0.281 104 L C -0.996 175.966 176.870 0.155 0.000 1.004 104 L CA -0.010 54.934 54.840 0.173 0.000 0.823 104 L CB 1.535 43.745 42.059 0.252 0.000 1.236 104 L HN 0.810 nan 8.230 nan 0.000 0.415 105 E N 4.406 124.684 120.200 0.129 0.000 2.277 105 E HA 0.480 4.807 4.350 -0.038 0.000 0.266 105 E C -1.439 175.228 176.600 0.111 0.000 0.901 105 E CA -0.878 55.612 56.400 0.150 0.000 0.782 105 E CB 1.707 31.530 29.700 0.206 0.000 1.228 105 E HN 0.498 nan 8.360 nan 0.000 0.424 106 I N 3.351 123.972 120.570 0.086 0.000 2.377 106 I HA 0.207 4.354 4.170 -0.038 0.000 0.293 106 I C -0.052 176.053 176.117 -0.021 0.000 0.987 106 I CA -0.538 60.769 61.300 0.010 0.000 1.185 106 I CB 1.422 39.391 38.000 -0.051 0.000 1.341 106 I HN 0.522 nan 8.210 nan 0.000 0.455 107 K N 7.854 128.239 120.400 -0.026 0.000 2.231 107 K HA 0.339 4.636 4.320 -0.038 0.000 0.275 107 K C 0.107 176.545 176.600 -0.271 0.000 1.105 107 K CA -0.517 55.739 56.287 -0.051 0.000 0.931 107 K CB 0.487 33.045 32.500 0.097 0.000 1.296 107 K HN 0.654 nan 8.250 nan 0.000 0.446 108 R N 2.155 122.226 120.500 -0.715 0.000 2.606 108 R HA 0.597 4.914 4.340 -0.038 0.000 0.249 108 R C -0.412 175.666 176.300 -0.370 0.000 1.127 108 R CA -0.873 54.926 56.100 -0.502 0.000 1.133 108 R CB 0.445 30.444 30.300 -0.502 0.000 1.243 108 R HN 0.349 nan 8.270 nan 0.000 0.558 109 A N 1.022 123.751 122.820 -0.151 0.000 2.483 109 A HA 0.091 4.388 4.320 -0.038 0.000 0.238 109 A C -0.614 177.053 177.584 0.138 0.000 1.070 109 A CA -0.265 51.775 52.037 0.006 0.000 0.770 109 A CB -0.175 18.833 19.000 0.013 0.000 1.008 109 A HN 0.717 nan 8.150 nan 0.000 0.497 110 D N 0.522 121.058 120.400 0.226 0.000 2.455 110 D HA 0.442 5.059 4.640 -0.038 0.000 0.241 110 D C 0.090 176.556 176.300 0.278 0.000 1.138 110 D CA 1.463 55.657 54.000 0.323 0.000 0.877 110 D CB 0.904 41.826 40.800 0.204 0.000 1.187 110 D HN 0.748 nan 8.370 nan 0.000 0.451 111 A N 1.345 124.391 122.820 0.378 0.000 2.381 111 A HA 0.680 4.977 4.320 -0.038 0.000 0.299 111 A C -0.345 177.453 177.584 0.357 0.000 1.049 111 A CA -0.732 51.484 52.037 0.299 0.000 0.715 111 A CB 1.368 20.514 19.000 0.243 0.000 1.222 111 A HN 0.551 nan 8.150 nan 0.000 0.428 112 A N 4.101 127.078 122.820 0.262 0.000 2.407 112 A HA 0.695 4.992 4.320 -0.038 0.000 0.248 112 A C -2.097 175.565 177.584 0.130 0.000 1.082 112 A CA -1.175 50.990 52.037 0.212 0.000 0.785 112 A CB -0.297 18.794 19.000 0.152 0.000 1.020 112 A HN 0.625 nan 8.150 nan 0.000 0.489 113 P HA 0.184 nan 4.420 nan 0.000 0.274 113 P C -0.498 176.839 177.300 0.061 0.000 1.231 113 P CA 0.013 63.151 63.100 0.064 0.000 0.790 113 P CB 0.703 32.278 31.700 -0.207 0.000 0.951 114 T N 1.785 116.403 114.554 0.107 0.000 2.738 114 T HA 0.294 4.621 4.350 -0.038 0.000 0.298 114 T C 0.097 174.852 174.700 0.091 0.000 0.962 114 T CA -0.283 61.868 62.100 0.085 0.000 0.972 114 T CB 0.175 69.099 68.868 0.095 0.000 0.928 114 T HN 0.087 nan 8.240 nan 0.000 0.474 115 V N 3.701 123.644 119.914 0.049 0.000 2.472 115 V HA 0.609 4.706 4.120 -0.038 0.000 0.290 115 V C 0.137 176.255 176.094 0.040 0.000 1.037 115 V CA -0.579 61.744 62.300 0.038 0.000 0.908 115 V CB 1.735 33.536 31.823 -0.037 0.000 0.985 115 V HN 0.907 nan 8.190 nan 0.000 0.454 116 S N 4.640 120.388 115.700 0.080 0.000 2.547 116 S HA 0.685 5.132 4.470 -0.038 0.000 0.281 116 S C -0.723 173.805 174.600 -0.120 0.000 1.118 116 S CA -0.407 57.784 58.200 -0.014 0.000 0.947 116 S CB 1.930 65.246 63.200 0.195 0.000 1.053 116 S HN 0.696 nan 8.310 nan 0.000 0.482 117 I N 2.468 122.825 120.570 -0.356 0.000 2.646 117 I HA 0.721 4.868 4.170 -0.038 0.000 0.299 117 I C -1.946 173.829 176.117 -0.569 0.000 1.036 117 I CA -1.080 60.094 61.300 -0.211 0.000 1.074 117 I CB 1.106 39.123 38.000 0.029 0.000 1.258 117 I HN 0.579 nan 8.210 nan 0.000 0.430 118 F N 6.182 126.135 119.950 0.004 0.000 2.547 118 F HA 0.573 5.078 4.527 -0.037 0.000 0.316 118 F C -2.400 173.238 175.800 -0.269 0.000 1.121 118 F CA -2.083 55.831 58.000 -0.144 0.000 0.911 118 F CB 1.518 40.437 39.000 -0.135 0.000 1.179 118 F HN 0.236 nan 8.300 nan 0.000 0.443 119 P HA 0.283 nan 4.420 nan 0.000 0.276 119 P C -2.599 174.500 177.300 -0.334 0.000 1.261 119 P CA -1.297 61.379 63.100 -0.708 0.000 0.800 119 P CB 0.243 31.314 31.700 -1.049 0.000 1.066 120 P HA 0.051 nan 4.420 nan 0.000 0.269 120 P C -0.252 176.920 177.300 -0.214 0.000 1.209 120 P CA 0.119 63.005 63.100 -0.357 0.000 0.776 120 P CB 0.178 31.510 31.700 -0.613 0.000 0.876 121 S N 0.317 115.926 115.700 -0.151 0.000 2.592 121 S HA 0.115 4.562 4.470 -0.038 0.000 0.271 121 S C 1.502 176.058 174.600 -0.072 0.000 1.326 121 S CA 0.138 58.281 58.200 -0.094 0.000 1.024 121 S CB 0.668 63.822 63.200 -0.076 0.000 0.921 121 S HN 0.503 nan 8.310 nan 0.000 0.527 122 S N 1.386 117.061 115.700 -0.043 0.000 2.400 122 S HA -0.207 4.240 4.470 -0.038 0.000 0.232 122 S C 1.315 175.900 174.600 -0.025 0.000 1.025 122 S CA 1.339 59.526 58.200 -0.022 0.000 0.993 122 S CB -0.795 62.399 63.200 -0.010 0.000 0.808 122 S HN 0.807 nan 8.310 nan 0.000 0.478 123 E N 1.353 121.534 120.200 -0.032 0.000 2.051 123 E HA -0.150 4.177 4.350 -0.038 0.000 0.192 123 E C 2.293 178.872 176.600 -0.037 0.000 0.991 123 E CA 1.440 57.822 56.400 -0.030 0.000 0.799 123 E CB -0.358 29.323 29.700 -0.031 0.000 0.748 123 E HN 0.803 nan 8.360 nan 0.000 0.449 124 Q N 0.463 120.231 119.800 -0.054 0.000 2.119 124 Q HA -0.139 4.178 4.340 -0.038 0.000 0.201 124 Q C 2.067 178.035 176.000 -0.054 0.000 0.972 124 Q CA 0.996 56.761 55.803 -0.062 0.000 0.847 124 Q CB -0.042 28.640 28.738 -0.093 0.000 0.903 124 Q HN 0.300 nan 8.270 nan 0.000 0.433 125 L N 0.586 121.778 121.223 -0.052 0.000 2.079 125 L HA -0.167 4.150 4.340 -0.038 0.000 0.210 125 L C 2.682 179.550 176.870 -0.004 0.000 1.081 125 L CA 1.700 56.526 54.840 -0.022 0.000 0.752 125 L CB -0.865 41.196 42.059 0.004 0.000 0.896 125 L HN 0.464 nan 8.230 nan 0.000 0.433 126 T N -4.976 109.574 114.554 -0.007 0.000 3.007 126 T HA -0.073 4.254 4.350 -0.038 0.000 0.270 126 T C 1.729 176.425 174.700 -0.006 0.000 1.107 126 T CA 1.173 63.272 62.100 -0.003 0.000 1.118 126 T CB -0.131 68.734 68.868 -0.004 0.000 0.889 126 T HN 0.160 nan 8.240 nan 0.000 0.506 127 S N 0.325 116.017 115.700 -0.014 0.000 2.558 127 S HA 0.429 4.876 4.470 -0.038 0.000 0.217 127 S C 1.817 176.410 174.600 -0.012 0.000 0.975 127 S CA 0.335 58.526 58.200 -0.015 0.000 0.912 127 S CB -0.191 62.995 63.200 -0.023 0.000 0.776 127 S HN 0.974 nan 8.310 nan 0.000 0.526 128 G N 0.867 109.663 108.800 -0.007 0.000 2.175 128 G HA2 -0.150 3.787 3.960 -0.038 0.000 0.244 128 G HA3 -0.150 3.787 3.960 -0.038 0.000 0.244 128 G C 0.231 175.128 174.900 -0.006 0.000 0.982 128 G CA -0.233 44.867 45.100 0.000 0.000 0.641 128 G HN 0.825 nan 8.290 nan 0.000 0.527 129 G N -0.891 107.893 108.800 -0.027 0.000 2.509 129 G HA2 0.879 4.816 3.960 -0.038 0.000 0.328 129 G HA3 0.879 4.816 3.960 -0.038 0.000 0.328 129 G C -0.357 174.490 174.900 -0.087 0.000 1.194 129 G CA -0.105 44.967 45.100 -0.047 0.000 0.967 129 G HN 1.693 nan 8.290 nan 0.000 0.488 130 A N 0.395 123.138 122.820 -0.129 0.000 2.611 130 A HA 0.667 4.964 4.320 -0.038 0.000 0.282 130 A C -0.385 177.031 177.584 -0.280 0.000 1.114 130 A CA -0.428 51.448 52.037 -0.268 0.000 0.800 130 A CB 0.986 19.789 19.000 -0.329 0.000 1.325 130 A HN 0.716 nan 8.150 nan 0.000 0.411 131 S N 0.794 116.332 115.700 -0.270 0.000 2.451 131 S HA 0.640 5.087 4.470 -0.038 0.000 0.301 131 S C -0.168 174.285 174.600 -0.246 0.000 1.116 131 S CA -0.514 57.547 58.200 -0.232 0.000 1.093 131 S CB 1.564 64.664 63.200 -0.166 0.000 1.017 131 S HN 0.686 nan 8.310 nan 0.000 0.482 132 V N 3.802 123.580 119.914 -0.227 0.000 2.384 132 V HA 0.481 4.578 4.120 -0.038 0.000 0.287 132 V C -0.305 175.804 176.094 0.025 0.000 1.020 132 V CA -0.660 61.595 62.300 -0.075 0.000 0.850 132 V CB 1.418 33.230 31.823 -0.019 0.000 0.987 132 V HN 0.666 nan 8.190 nan 0.000 0.436 133 V N 3.679 123.668 119.914 0.125 0.000 2.581 133 V HA 0.522 4.619 4.120 -0.038 0.000 0.303 133 V C -0.225 175.956 176.094 0.145 0.000 1.041 133 V CA -0.487 61.848 62.300 0.058 0.000 0.907 133 V CB 1.868 33.557 31.823 -0.224 0.000 0.994 133 V HN 1.001 nan 8.190 nan 0.000 0.442 134 c N 5.755 124.390 118.600 0.058 0.000 2.431 134 c HA 0.755 5.302 4.570 -0.038 0.000 0.321 134 c C -1.024 173.004 174.090 -0.103 0.000 1.202 134 c CA -0.627 55.688 56.329 -0.023 0.000 1.398 134 c CB 0.183 42.629 42.510 -0.106 0.000 2.047 134 c HN 0.677 nan 8.230 nan 0.000 0.465 135 F N 5.790 125.851 119.950 0.186 0.000 2.436 135 F HA 0.670 5.175 4.527 -0.038 0.000 0.340 135 F C -0.103 175.750 175.800 0.089 0.000 1.113 135 F CA -1.004 57.081 58.000 0.141 0.000 1.022 135 F CB 1.444 40.556 39.000 0.188 0.000 1.128 135 F HN 0.261 nan 8.300 nan 0.000 0.466 136 L N 4.233 125.630 121.223 0.290 0.000 2.356 136 L HA 0.364 4.681 4.340 -0.038 0.000 0.264 136 L C -0.450 176.642 176.870 0.370 0.000 1.029 136 L CA -0.248 54.696 54.840 0.174 0.000 0.897 136 L CB 0.506 42.545 42.059 -0.033 0.000 1.256 136 L HN 0.516 nan 8.230 nan 0.000 0.444 137 N N 2.486 121.371 118.700 0.307 0.000 2.456 137 N HA 0.366 5.083 4.740 -0.038 0.000 0.296 137 N C -0.409 175.264 175.510 0.271 0.000 1.102 137 N CA -0.826 52.384 53.050 0.268 0.000 0.924 137 N CB 0.833 39.396 38.487 0.128 0.000 1.186 137 N HN 0.453 nan 8.380 nan 0.000 0.492 138 N N 1.166 119.949 118.700 0.138 0.000 2.696 138 N HA -0.188 4.529 4.740 -0.038 0.000 0.256 138 N C -1.347 174.251 175.510 0.146 0.000 1.031 138 N CA 0.879 53.964 53.050 0.058 0.000 0.730 138 N CB -1.102 37.418 38.487 0.055 0.000 0.894 138 N HN 0.387 nan 8.380 nan 0.000 0.544 139 F N -0.979 119.030 119.950 0.098 0.000 2.594 139 F HA 0.837 5.342 4.527 -0.037 0.000 0.335 139 F C -0.467 175.508 175.800 0.291 0.000 1.058 139 F CA -1.333 56.720 58.000 0.089 0.000 0.981 139 F CB 1.174 40.062 39.000 -0.186 0.000 1.289 139 F HN 0.025 nan 8.300 nan 0.000 0.490 140 Y N 1.609 122.175 120.300 0.443 0.000 2.474 140 Y HA 0.439 4.965 4.550 -0.039 0.000 0.326 140 Y C -2.989 173.218 175.900 0.512 0.000 1.160 140 Y CA -2.150 56.208 58.100 0.430 0.000 1.056 140 Y CB 2.143 40.738 38.460 0.226 0.000 1.330 140 Y HN 0.550 nan 8.280 nan 0.000 0.447 141 P HA 0.073 nan 4.420 nan 0.000 0.275 141 P C -0.260 177.015 177.300 -0.042 0.000 1.270 141 P CA 0.023 62.657 63.100 -0.777 0.000 0.791 141 P CB 0.979 32.369 31.700 -0.517 0.000 1.089 142 K N -0.787 119.412 120.400 -0.335 0.000 2.288 142 K HA -0.004 4.293 4.320 -0.038 0.000 0.201 142 K C 0.064 176.697 176.600 0.054 0.000 1.048 142 K CA 0.736 56.796 56.287 -0.378 0.000 0.956 142 K CB -0.417 31.379 32.500 -1.172 0.000 0.746 142 K HN 0.262 nan 8.250 nan 0.000 0.461 143 D N 1.679 122.088 120.400 0.015 0.000 2.425 143 D HA 0.203 4.820 4.640 -0.038 0.000 0.247 143 D C -0.339 176.067 176.300 0.176 0.000 1.147 143 D CA 0.500 54.525 54.000 0.042 0.000 0.879 143 D CB 1.144 41.928 40.800 -0.026 0.000 1.179 143 D HN 0.248 nan 8.370 nan 0.000 0.456 144 I N 1.659 122.309 120.570 0.132 0.000 2.882 144 I HA 0.182 4.329 4.170 -0.038 0.000 0.298 144 I C -1.798 174.366 176.117 0.077 0.000 1.462 144 I CA -0.705 60.641 61.300 0.077 0.000 1.000 144 I CB 2.437 40.331 38.000 -0.177 0.000 1.340 144 I HN 0.197 nan 8.210 nan 0.000 0.462 145 N N 5.435 124.150 118.700 0.025 0.000 2.295 145 N HA 0.483 5.200 4.740 -0.038 0.000 0.293 145 N C -2.250 173.250 175.510 -0.017 0.000 1.040 145 N CA -0.304 52.767 53.050 0.036 0.000 0.840 145 N CB 2.786 41.290 38.487 0.028 0.000 1.468 145 N HN 0.432 nan 8.380 nan 0.000 0.478 146 V N 3.048 122.960 119.914 -0.003 0.000 2.555 146 V HA 0.545 4.642 4.120 -0.038 0.000 0.302 146 V C -0.815 175.239 176.094 -0.066 0.000 1.038 146 V CA -0.622 61.626 62.300 -0.087 0.000 0.887 146 V CB 1.502 33.260 31.823 -0.109 0.000 0.991 146 V HN 0.740 nan 8.190 nan 0.000 0.434 147 K N 5.679 125.987 120.400 -0.153 0.000 2.397 147 K HA 0.456 4.753 4.320 -0.038 0.000 0.253 147 K C -1.835 174.663 176.600 -0.170 0.000 0.932 147 K CA -0.634 55.608 56.287 -0.075 0.000 0.795 147 K CB 1.468 33.942 32.500 -0.044 0.000 1.159 147 K HN 0.708 nan 8.250 nan 0.000 0.424 148 W N 3.237 124.527 121.300 -0.016 0.000 2.496 148 W HA 0.430 5.066 4.660 -0.039 0.000 0.327 148 W C -0.239 176.249 176.519 -0.051 0.000 1.086 148 W CA -0.477 56.855 57.345 -0.022 0.000 1.222 148 W CB 1.530 30.988 29.460 -0.003 0.000 1.304 148 W HN 0.298 nan 8.180 nan 0.000 0.547 149 K N 3.508 124.011 120.400 0.171 0.000 2.422 149 K HA 0.610 4.908 4.320 -0.038 0.000 0.251 149 K C -1.162 175.397 176.600 -0.068 0.000 0.933 149 K CA -0.850 55.448 56.287 0.019 0.000 0.798 149 K CB 2.273 34.748 32.500 -0.041 0.000 1.238 149 K HN 0.343 nan 8.250 nan 0.000 0.428 150 I N 2.677 123.128 120.570 -0.199 0.000 2.439 150 I HA 0.142 4.289 4.170 -0.038 0.000 0.283 150 I C -0.658 175.226 176.117 -0.389 0.000 1.023 150 I CA -0.435 60.595 61.300 -0.450 0.000 1.100 150 I CB 1.605 39.249 38.000 -0.592 0.000 1.238 150 I HN 0.688 nan 8.210 nan 0.000 0.445 151 D N 5.183 125.378 120.400 -0.343 0.000 2.800 151 D HA -0.182 4.435 4.640 -0.038 0.000 0.232 151 D C 1.134 177.353 176.300 -0.135 0.000 1.137 151 D CA 1.663 55.547 54.000 -0.195 0.000 0.718 151 D CB -0.876 39.855 40.800 -0.117 0.000 1.084 151 D HN 1.154 nan 8.370 nan 0.000 0.432 152 G N -0.872 107.848 108.800 -0.134 0.000 2.179 152 G HA2 -0.293 3.644 3.960 -0.038 0.000 0.260 152 G HA3 -0.293 3.644 3.960 -0.038 0.000 0.260 152 G C 0.283 175.135 174.900 -0.079 0.000 0.977 152 G CA 0.746 45.792 45.100 -0.090 0.000 0.641 152 G HN 0.942 nan 8.290 nan 0.000 0.533 153 S N 0.172 115.811 115.700 -0.101 0.000 2.451 153 S HA 0.537 4.984 4.470 -0.038 0.000 0.301 153 S C 0.262 174.821 174.600 -0.068 0.000 1.116 153 S CA 0.072 58.224 58.200 -0.080 0.000 1.093 153 S CB 1.321 64.467 63.200 -0.091 0.000 1.017 153 S HN 0.486 nan 8.310 nan 0.000 0.482 154 E N 2.059 122.239 120.200 -0.033 0.000 2.467 154 E HA 0.077 4.404 4.350 -0.038 0.000 0.264 154 E C -0.201 176.402 176.600 0.005 0.000 1.020 154 E CA 0.083 56.482 56.400 -0.000 0.000 0.945 154 E CB 0.454 30.158 29.700 0.007 0.000 0.942 154 E HN 0.495 nan 8.360 nan 0.000 0.449 155 R N 2.000 122.532 120.500 0.053 0.000 2.574 155 R HA 0.164 4.481 4.340 -0.038 0.000 0.288 155 R C -0.597 175.747 176.300 0.073 0.000 1.004 155 R CA -0.128 55.997 56.100 0.042 0.000 0.895 155 R CB 1.170 31.485 30.300 0.024 0.000 1.191 155 R HN 0.622 nan 8.270 nan 0.000 0.444 156 Q N 1.673 121.495 119.800 0.037 0.000 2.179 156 Q HA 0.290 4.607 4.340 -0.038 0.000 0.244 156 Q C -0.460 175.549 176.000 0.015 0.000 0.808 156 Q CA -0.143 55.688 55.803 0.045 0.000 0.955 156 Q CB 1.020 29.784 28.738 0.044 0.000 1.141 156 Q HN 0.581 nan 8.270 nan 0.000 0.485 157 N N 0.456 119.151 118.700 -0.008 0.000 2.479 157 N HA 0.324 5.041 4.740 -0.038 0.000 0.285 157 N C 0.278 175.754 175.510 -0.056 0.000 1.075 157 N CA 0.311 53.348 53.050 -0.020 0.000 0.967 157 N CB 1.182 39.662 38.487 -0.012 0.000 1.137 157 N HN 0.278 nan 8.380 nan 0.000 0.472 158 G N 0.580 109.346 108.800 -0.056 0.000 2.136 158 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.242 158 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.242 158 G C -0.252 174.562 174.900 -0.143 0.000 0.989 158 G CA -0.310 44.736 45.100 -0.089 0.000 0.682 158 G HN 0.427 nan 8.290 nan 0.000 0.522 159 V N 1.074 120.921 119.914 -0.113 0.000 2.435 159 V HA 0.753 4.850 4.120 -0.038 0.000 0.290 159 V C 0.455 176.527 176.094 -0.037 0.000 1.030 159 V CA -0.588 61.638 62.300 -0.123 0.000 0.881 159 V CB 1.761 33.551 31.823 -0.055 0.000 0.983 159 V HN 0.308 nan 8.190 nan 0.000 0.445 160 L N 5.134 126.330 121.223 -0.044 0.000 2.409 160 L HA 0.612 4.929 4.340 -0.038 0.000 0.272 160 L C -0.638 176.193 176.870 -0.065 0.000 0.980 160 L CA -0.555 54.268 54.840 -0.028 0.000 0.826 160 L CB 2.190 44.228 42.059 -0.034 0.000 1.268 160 L HN 0.564 nan 8.230 nan 0.000 0.407 161 N N 1.202 119.819 118.700 -0.138 0.000 2.404 161 N HA 0.569 5.286 4.740 -0.038 0.000 0.297 161 N C -1.055 174.070 175.510 -0.641 0.000 1.163 161 N CA -0.490 52.307 53.050 -0.421 0.000 0.864 161 N CB 2.321 40.441 38.487 -0.611 0.000 1.247 161 N HN 0.436 nan 8.380 nan 0.000 0.510 162 S N 0.290 115.539 115.700 -0.752 0.000 2.548 162 S HA 0.622 5.069 4.470 -0.038 0.000 0.276 162 S C -1.782 172.529 174.600 -0.481 0.000 1.129 162 S CA -0.748 57.183 58.200 -0.449 0.000 0.931 162 S CB 0.690 63.823 63.200 -0.111 0.000 1.068 162 S HN 0.411 nan 8.310 nan 0.000 0.480 163 W N 2.998 124.372 121.300 0.123 0.000 2.666 163 W HA 0.385 5.021 4.660 -0.041 0.000 0.334 163 W C 0.451 177.043 176.519 0.122 0.000 1.051 163 W CA -0.807 56.622 57.345 0.140 0.000 1.224 163 W CB 1.629 31.161 29.460 0.119 0.000 1.405 163 W HN 0.770 nan 8.180 nan 0.000 0.513 164 T N -1.278 113.475 114.554 0.331 0.000 2.881 164 T HA 0.284 4.611 4.350 -0.038 0.000 0.278 164 T C -0.083 174.783 174.700 0.277 0.000 0.982 164 T CA -0.511 61.725 62.100 0.227 0.000 0.989 164 T CB 1.539 70.489 68.868 0.135 0.000 1.058 164 T HN 0.120 nan 8.240 nan 0.000 0.529 165 D N 0.197 120.715 120.400 0.196 0.000 2.433 165 D HA 0.211 4.828 4.640 -0.038 0.000 0.255 165 D C 0.197 176.584 176.300 0.144 0.000 1.226 165 D CA -0.435 53.692 54.000 0.212 0.000 1.015 165 D CB 0.302 41.180 40.800 0.129 0.000 1.091 165 D HN 0.725 nan 8.370 nan 0.000 0.527 166 Q N 0.561 120.405 119.800 0.073 0.000 2.311 166 Q HA 0.027 4.344 4.340 -0.038 0.000 0.272 166 Q C -0.770 175.103 176.000 -0.211 0.000 1.012 166 Q CA -0.252 55.336 55.803 -0.359 0.000 0.891 166 Q CB 0.548 29.110 28.738 -0.293 0.000 1.201 166 Q HN 0.298 nan 8.270 nan 0.000 0.391 167 D N 1.642 121.882 120.400 -0.267 0.000 2.458 167 D HA -0.011 4.606 4.640 -0.038 0.000 0.243 167 D C 0.233 176.468 176.300 -0.109 0.000 1.146 167 D CA 0.377 54.288 54.000 -0.148 0.000 0.877 167 D CB 0.886 41.599 40.800 -0.145 0.000 1.176 167 D HN 0.547 nan 8.370 nan 0.000 0.461 168 S N 2.510 118.173 115.700 -0.061 0.000 2.453 168 S HA -0.070 4.377 4.470 -0.038 0.000 0.231 168 S C 1.415 175.993 174.600 -0.037 0.000 1.005 168 S CA 0.706 58.884 58.200 -0.036 0.000 0.949 168 S CB 0.081 63.272 63.200 -0.015 0.000 0.774 168 S HN 0.478 nan 8.310 nan 0.000 0.510 169 K N 0.805 121.176 120.400 -0.047 0.000 2.214 169 K HA 0.023 4.320 4.320 -0.038 0.000 0.201 169 K C 0.869 177.437 176.600 -0.054 0.000 1.049 169 K CA 1.226 57.489 56.287 -0.041 0.000 0.978 169 K CB 0.107 32.587 32.500 -0.034 0.000 0.842 169 K HN 0.308 nan 8.250 nan 0.000 0.474 170 D N -1.097 119.259 120.400 -0.072 0.000 2.469 170 D HA 0.069 4.686 4.640 -0.038 0.000 0.215 170 D C -0.356 175.871 176.300 -0.121 0.000 1.154 170 D CA -0.137 53.815 54.000 -0.080 0.000 0.832 170 D CB 0.574 41.338 40.800 -0.061 0.000 1.008 170 D HN -0.134 nan 8.370 nan 0.000 0.506 171 S N -0.598 115.012 115.700 -0.150 0.000 3.587 171 S HA -0.184 4.263 4.470 -0.038 0.000 0.337 171 S C 0.574 175.008 174.600 -0.277 0.000 1.119 171 S CA 1.117 59.188 58.200 -0.215 0.000 0.976 171 S CB -2.565 60.507 63.200 -0.214 0.000 0.922 171 S HN 0.862 nan 8.310 nan 0.000 0.503 172 T N -1.815 112.575 114.554 -0.274 0.000 2.922 172 T HA 0.789 5.116 4.350 -0.038 0.000 0.281 172 T C -0.447 173.914 174.700 -0.564 0.000 1.005 172 T CA -0.680 61.258 62.100 -0.270 0.000 0.982 172 T CB 1.138 69.930 68.868 -0.126 0.000 1.158 172 T HN 0.141 nan 8.240 nan 0.000 0.566 173 Y N -0.840 119.233 120.300 -0.378 0.000 2.562 173 Y HA 0.700 5.226 4.550 -0.039 0.000 0.343 173 Y C 0.336 175.764 175.900 -0.786 0.000 1.025 173 Y CA -0.827 56.943 58.100 -0.549 0.000 1.082 173 Y CB 2.734 40.794 38.460 -0.668 0.000 1.264 173 Y HN 0.818 nan 8.280 nan 0.000 0.478 174 S N 2.484 118.111 115.700 -0.121 0.000 2.588 174 S HA 0.733 5.180 4.470 -0.038 0.000 0.275 174 S C -1.399 173.412 174.600 0.352 0.000 1.130 174 S CA -0.892 57.403 58.200 0.158 0.000 0.855 174 S CB 2.056 65.311 63.200 0.092 0.000 1.116 174 S HN 0.650 nan 8.310 nan 0.000 0.472 175 M N 2.332 122.183 119.600 0.418 0.000 2.470 175 M HA 0.584 5.041 4.480 -0.038 0.000 0.285 175 M C -1.633 174.761 176.300 0.157 0.000 1.213 175 M CA -0.411 54.999 55.300 0.184 0.000 0.901 175 M CB 2.043 34.736 32.600 0.155 0.000 1.718 175 M HN 0.747 nan 8.290 nan 0.000 0.469 176 S N 1.992 117.711 115.700 0.033 0.000 2.500 176 S HA 0.737 5.184 4.470 -0.038 0.000 0.301 176 S C -1.044 173.539 174.600 -0.029 0.000 1.092 176 S CA -0.621 57.660 58.200 0.135 0.000 1.030 176 S CB 1.926 65.272 63.200 0.243 0.000 1.031 176 S HN 0.700 nan 8.310 nan 0.000 0.483 177 S N 1.778 117.506 115.700 0.047 0.000 2.561 177 S HA 0.706 5.153 4.470 -0.038 0.000 0.303 177 S C -1.055 173.692 174.600 0.246 0.000 1.110 177 S CA -0.402 57.890 58.200 0.153 0.000 1.034 177 S CB 1.131 64.502 63.200 0.285 0.000 1.010 177 S HN 0.829 nan 8.310 nan 0.000 0.482 178 T N 5.255 119.861 114.554 0.086 0.000 2.840 178 T HA 0.425 4.753 4.350 -0.038 0.000 0.287 178 T C -0.888 173.652 174.700 -0.267 0.000 0.991 178 T CA -0.443 61.623 62.100 -0.058 0.000 0.964 178 T CB 1.029 69.849 68.868 -0.081 0.000 0.954 178 T HN 0.627 nan 8.240 nan 0.000 0.438 179 L N 4.612 125.496 121.223 -0.566 0.000 2.272 179 L HA 0.624 4.941 4.340 -0.038 0.000 0.289 179 L C -0.039 176.600 176.870 -0.385 0.000 1.032 179 L CA -0.463 53.963 54.840 -0.691 0.000 0.810 179 L CB 0.934 42.214 42.059 -1.299 0.000 1.205 179 L HN 0.783 nan 8.230 nan 0.000 0.422 180 T N 2.944 117.347 114.554 -0.251 0.000 2.792 180 T HA 0.729 5.057 4.350 -0.038 0.000 0.280 180 T C -0.598 174.036 174.700 -0.110 0.000 0.990 180 T CA -0.677 61.323 62.100 -0.166 0.000 0.960 180 T CB 1.485 70.279 68.868 -0.123 0.000 0.939 180 T HN 0.329 nan 8.240 nan 0.000 0.439 181 L N 1.794 122.971 121.223 -0.078 0.000 2.341 181 L HA 0.746 5.063 4.340 -0.038 0.000 0.254 181 L C 0.810 177.683 176.870 0.005 0.000 1.040 181 L CA -1.185 53.650 54.840 -0.008 0.000 0.837 181 L CB 1.582 43.682 42.059 0.068 0.000 1.425 181 L HN 0.887 nan 8.230 nan 0.000 0.414 182 T N -3.195 111.380 114.554 0.036 0.000 2.813 182 T HA 0.179 4.506 4.350 -0.038 0.000 0.297 182 T C 0.928 175.673 174.700 0.075 0.000 1.036 182 T CA -0.242 61.880 62.100 0.036 0.000 1.044 182 T CB 0.844 69.734 68.868 0.037 0.000 0.993 182 T HN 0.730 nan 8.240 nan 0.000 0.535 183 K N 0.346 120.785 120.400 0.064 0.000 2.032 183 K HA -0.185 4.112 4.320 -0.038 0.000 0.209 183 K C 1.597 178.280 176.600 0.139 0.000 1.048 183 K CA 1.931 58.283 56.287 0.108 0.000 0.927 183 K CB -0.389 32.152 32.500 0.069 0.000 0.712 183 K HN 0.632 nan 8.250 nan 0.000 0.441 184 D N 0.639 121.089 120.400 0.085 0.000 2.116 184 D HA -0.189 4.428 4.640 -0.038 0.000 0.193 184 D C 1.779 178.123 176.300 0.073 0.000 0.998 184 D CA 1.220 55.256 54.000 0.061 0.000 0.836 184 D CB -0.119 40.703 40.800 0.036 0.000 0.951 184 D HN 0.384 nan 8.370 nan 0.000 0.449 185 E N -0.890 119.376 120.200 0.109 0.000 2.031 185 E HA -0.223 4.104 4.350 -0.038 0.000 0.193 185 E C 2.059 178.809 176.600 0.251 0.000 0.994 185 E CA 0.710 57.202 56.400 0.154 0.000 0.800 185 E CB -0.172 29.625 29.700 0.162 0.000 0.752 185 E HN 0.298 nan 8.360 nan 0.000 0.447 186 Y N 1.866 122.257 120.300 0.152 0.000 2.151 186 Y HA -0.210 4.318 4.550 -0.037 0.000 0.284 186 Y C 1.788 177.811 175.900 0.206 0.000 1.166 186 Y CA 1.679 59.903 58.100 0.207 0.000 1.163 186 Y CB 0.010 38.501 38.460 0.051 0.000 0.974 186 Y HN 0.045 nan 8.280 nan 0.000 0.511 187 E N 0.064 120.263 120.200 -0.003 0.000 2.478 187 E HA -0.141 4.186 4.350 -0.038 0.000 0.198 187 E C 1.732 178.253 176.600 -0.132 0.000 1.046 187 E CA 0.491 56.826 56.400 -0.109 0.000 0.870 187 E CB -0.175 29.518 29.700 -0.011 0.000 0.818 187 E HN 0.494 nan 8.360 nan 0.000 0.527 188 R N 0.263 120.665 120.500 -0.163 0.000 2.334 188 R HA 0.030 4.347 4.340 -0.038 0.000 0.216 188 R C 0.087 175.967 176.300 -0.700 0.000 0.905 188 R CA 0.257 56.131 56.100 -0.378 0.000 1.064 188 R CB 0.327 30.383 30.300 -0.407 0.000 1.046 188 R HN 0.096 nan 8.270 nan 0.000 0.508 189 H N -2.307 116.733 119.070 -0.051 0.000 2.946 189 H HA 0.135 4.668 4.556 -0.038 0.000 0.365 189 H C -0.410 174.872 175.328 -0.076 0.000 1.197 189 H CA -0.707 55.278 56.048 -0.106 0.000 1.131 189 H CB 1.905 31.538 29.762 -0.216 0.000 1.849 189 H HN -0.103 nan 8.280 nan 0.000 0.555 190 N N -0.277 118.427 118.700 0.006 0.000 2.606 190 N HA -0.062 4.655 4.740 -0.038 0.000 0.208 190 N C -0.016 175.489 175.510 -0.009 0.000 1.046 190 N CA 0.268 53.334 53.050 0.026 0.000 0.891 190 N CB 0.715 39.202 38.487 0.000 0.000 1.344 190 N HN 0.324 nan 8.380 nan 0.000 0.437 191 S N -0.215 115.372 115.700 -0.190 0.000 2.475 191 S HA 0.356 4.803 4.470 -0.038 0.000 0.281 191 S C -1.547 172.718 174.600 -0.559 0.000 1.198 191 S CA -0.430 57.612 58.200 -0.263 0.000 1.063 191 S CB -0.138 62.949 63.200 -0.188 0.000 0.972 191 S HN 0.231 nan 8.310 nan 0.000 0.486 192 Y N 2.696 122.717 120.300 -0.466 0.000 2.331 192 Y HA 0.415 4.943 4.550 -0.038 0.000 0.334 192 Y C 0.462 176.195 175.900 -0.278 0.000 0.960 192 Y CA -0.629 57.235 58.100 -0.393 0.000 1.130 192 Y CB 2.232 40.297 38.460 -0.659 0.000 1.164 192 Y HN 0.507 nan 8.280 nan 0.000 0.458 193 T N 2.487 117.043 114.554 0.004 0.000 2.861 193 T HA 0.364 4.691 4.350 -0.038 0.000 0.287 193 T C -1.263 173.318 174.700 -0.197 0.000 1.003 193 T CA -0.573 61.485 62.100 -0.070 0.000 0.977 193 T CB 1.347 70.156 68.868 -0.098 0.000 0.996 193 T HN 0.707 nan 8.240 nan 0.000 0.448 194 c N 3.364 121.740 118.600 -0.373 0.000 2.322 194 c HA 0.659 5.206 4.570 -0.038 0.000 0.324 194 c C -0.148 173.697 174.090 -0.407 0.000 1.284 194 c CA -0.471 55.428 56.329 -0.715 0.000 1.606 194 c CB -0.319 41.740 42.510 -0.753 0.000 2.251 194 c HN 1.025 nan 8.230 nan 0.000 0.502 195 E N 4.235 124.205 120.200 -0.383 0.000 2.182 195 E HA 0.626 4.953 4.350 -0.038 0.000 0.258 195 E C -0.817 175.664 176.600 -0.200 0.000 0.879 195 E CA -0.281 55.984 56.400 -0.225 0.000 0.754 195 E CB 1.444 31.050 29.700 -0.158 0.000 1.162 195 E HN 0.884 nan 8.360 nan 0.000 0.419 196 A N 3.820 126.542 122.820 -0.164 0.000 2.260 196 A HA 0.469 4.766 4.320 -0.038 0.000 0.314 196 A C -0.364 177.165 177.584 -0.092 0.000 1.257 196 A CA -0.476 51.472 52.037 -0.148 0.000 0.871 196 A CB 1.358 20.251 19.000 -0.179 0.000 1.166 196 A HN 0.541 nan 8.150 nan 0.000 0.522 197 T N 3.212 117.727 114.554 -0.065 0.000 2.756 197 T HA 0.445 4.772 4.350 -0.038 0.000 0.290 197 T C -0.429 174.295 174.700 0.040 0.000 0.985 197 T CA -0.006 62.085 62.100 -0.016 0.000 0.955 197 T CB 0.096 68.954 68.868 -0.016 0.000 0.930 197 T HN 0.749 nan 8.240 nan 0.000 0.451 198 H N 1.573 120.596 119.070 -0.079 0.000 2.855 198 H HA 0.379 4.912 4.556 -0.038 0.000 0.363 198 H C 0.909 176.221 175.328 -0.026 0.000 1.185 198 H CA -0.857 55.149 56.048 -0.069 0.000 1.174 198 H CB 1.916 31.630 29.762 -0.081 0.000 1.857 198 H HN 0.547 nan 8.280 nan 0.000 0.565 199 K N 0.268 120.368 120.400 -0.500 0.000 2.288 199 K HA -0.074 4.223 4.320 -0.038 0.000 0.201 199 K C 1.261 177.742 176.600 -0.198 0.000 1.048 199 K CA 1.591 57.684 56.287 -0.323 0.000 0.956 199 K CB 0.011 32.292 32.500 -0.364 0.000 0.746 199 K HN 0.627 nan 8.250 nan 0.000 0.461 200 T N -1.903 112.546 114.554 -0.174 0.000 3.007 200 T HA -0.033 4.294 4.350 -0.038 0.000 0.270 200 T C 0.886 175.607 174.700 0.035 0.000 1.107 200 T CA 0.544 62.657 62.100 0.021 0.000 1.118 200 T CB 0.009 68.998 68.868 0.201 0.000 0.889 200 T HN 0.113 nan 8.240 nan 0.000 0.506 201 S N -1.449 114.264 115.700 0.022 0.000 2.570 201 S HA 0.444 4.891 4.470 -0.038 0.000 0.270 201 S C 0.689 175.291 174.600 0.004 0.000 1.149 201 S CA -0.433 57.778 58.200 0.019 0.000 0.837 201 S CB 1.477 64.696 63.200 0.032 0.000 1.124 201 S HN 0.100 nan 8.310 nan 0.000 0.465 202 T N 1.940 116.494 114.554 0.001 0.000 2.896 202 T HA 0.093 4.420 4.350 -0.038 0.000 0.263 202 T C 0.832 175.529 174.700 -0.005 0.000 1.050 202 T CA 1.238 63.336 62.100 -0.005 0.000 1.140 202 T CB -0.328 68.538 68.868 -0.004 0.000 0.877 202 T HN 0.804 nan 8.240 nan 0.000 0.457 203 S N 2.103 117.801 115.700 -0.003 0.000 2.508 203 S HA 0.550 4.997 4.470 -0.038 0.000 0.284 203 S C -2.956 171.639 174.600 -0.010 0.000 1.192 203 S CA -1.692 56.504 58.200 -0.008 0.000 1.070 203 S CB 1.248 64.443 63.200 -0.008 0.000 1.004 203 S HN -0.032 nan 8.310 nan 0.000 0.493 204 P HA 0.272 nan 4.420 nan 0.000 0.269 204 P C -0.679 176.599 177.300 -0.037 0.000 1.215 204 P CA -0.372 62.709 63.100 -0.031 0.000 0.780 204 P CB 0.328 32.001 31.700 -0.045 0.000 0.898 205 I N 1.930 122.471 120.570 -0.047 0.000 2.371 205 I HA 0.195 4.342 4.170 -0.038 0.000 0.290 205 I C 0.218 176.290 176.117 -0.075 0.000 1.028 205 I CA -0.621 60.650 61.300 -0.049 0.000 1.345 205 I CB 0.826 38.798 38.000 -0.048 0.000 1.407 205 I HN 0.086 nan 8.210 nan 0.000 0.501 206 V N 3.483 123.357 119.914 -0.066 0.000 2.495 206 V HA 0.683 4.780 4.120 -0.038 0.000 0.298 206 V C -0.580 175.469 176.094 -0.075 0.000 1.031 206 V CA -0.731 61.518 62.300 -0.084 0.000 0.871 206 V CB 1.709 33.489 31.823 -0.070 0.000 0.988 206 V HN 0.590 nan 8.190 nan 0.000 0.432 207 K N 2.789 123.131 120.400 -0.097 0.000 2.427 207 K HA 0.869 5.166 4.320 -0.038 0.000 0.252 207 K C -0.492 176.076 176.600 -0.053 0.000 0.931 207 K CA 0.130 56.375 56.287 -0.070 0.000 0.793 207 K CB 2.315 34.764 32.500 -0.084 0.000 1.211 207 K HN 1.292 nan 8.250 nan 0.000 0.426 208 S N 1.088 116.790 115.700 0.002 0.000 2.656 208 S HA 0.864 5.311 4.470 -0.038 0.000 0.273 208 S C -1.361 173.328 174.600 0.148 0.000 1.168 208 S CA -0.966 57.247 58.200 0.022 0.000 0.817 208 S CB 1.009 64.179 63.200 -0.050 0.000 1.146 208 S HN 0.543 nan 8.310 nan 0.000 0.475 209 F N -1.134 118.870 119.950 0.090 0.000 2.693 209 F HA 0.714 5.218 4.527 -0.038 0.000 0.309 209 F C -1.850 174.042 175.800 0.153 0.000 1.129 209 F CA -0.984 57.072 58.000 0.093 0.000 0.948 209 F CB 0.989 40.036 39.000 0.079 0.000 1.315 209 F HN 0.551 nan 8.300 nan 0.000 0.447 210 N N 2.574 121.472 118.700 0.330 0.000 2.392 210 N HA 0.336 5.053 4.740 -0.038 0.000 0.283 210 N C -0.564 175.172 175.510 0.376 0.000 1.003 210 N CA -0.686 52.501 53.050 0.230 0.000 0.892 210 N CB 2.491 41.051 38.487 0.121 0.000 1.193 210 N HN 0.816 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.716 120.500 0.360 0.000 2.786 211 R HA 0.000 4.317 4.340 -0.038 0.000 0.208 211 R CA 0.000 56.276 56.100 0.294 0.000 0.921 211 R CB 0.000 30.358 30.300 0.097 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535