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 3cqz_1_E DATA FIRST_RESID 3 DATA SEQUENCE QENERNISRL WRAFRTVKEM VKDRGYFITQ EEVELPLEDF KAKYCDSMGR DATA SEQUENCE PQRKMMSFQA NPTEESISKF PDMGSLWVEF CDEPSVGVKT MKTFVIHIQE DATA SEQUENCE KNFQTGIFVY QNNITPSAMK LVPSIPPATI ETFNEAALVV NITHHELVPK DATA SEQUENCE HIRLSSDEKR ELLKRYRLKE SQLPRIQRAD PVALYLGLKR GEVVKIIRKS DATA SEQUENCE ETSGRYASYR ICM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.005 176.000 0.008 0.000 1.003 3 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 3 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 4 E N 0.821 121.027 120.200 0.010 0.000 2.497 4 E HA -0.181 4.169 4.350 0.000 0.000 0.273 4 E C -0.389 176.221 176.600 0.016 0.000 1.045 4 E CA 0.822 57.230 56.400 0.013 0.000 0.797 4 E CB -1.294 28.414 29.700 0.012 0.000 1.352 4 E HN 0.855 nan 8.360 nan 0.000 0.399 5 N N 0.156 118.866 118.700 0.017 0.000 2.322 5 N HA -0.042 4.698 4.740 0.000 0.000 0.194 5 N C 1.186 176.712 175.510 0.027 0.000 1.126 5 N CA 0.302 53.365 53.050 0.021 0.000 0.845 5 N CB 0.405 38.904 38.487 0.020 0.000 0.976 5 N HN 0.373 nan 8.380 nan 0.000 0.475 6 E N 1.132 121.346 120.200 0.024 0.000 2.250 6 E HA -0.043 4.307 4.350 0.000 0.000 0.192 6 E C 0.468 177.088 176.600 0.034 0.000 0.986 6 E CA -0.160 56.257 56.400 0.029 0.000 0.849 6 E CB 0.206 29.918 29.700 0.019 0.000 0.797 6 E HN 0.374 nan 8.360 nan 0.000 0.482 7 R N 0.913 121.430 120.500 0.028 0.000 2.441 7 R HA 0.080 4.420 4.340 0.000 0.000 0.300 7 R C 0.232 176.548 176.300 0.026 0.000 1.284 7 R CA 0.484 56.601 56.100 0.028 0.000 1.069 7 R CB -0.014 30.299 30.300 0.021 0.000 1.087 7 R HN 0.040 nan 8.270 nan 0.000 0.519 8 N N 2.881 121.599 118.700 0.031 0.000 2.461 8 N HA -0.158 4.582 4.740 0.000 0.000 0.291 8 N C 0.896 176.430 175.510 0.040 0.000 1.611 8 N CA 0.776 53.843 53.050 0.028 0.000 3.184 8 N CB -0.422 38.082 38.487 0.028 0.000 1.588 8 N HN 0.339 nan 8.380 nan 0.000 1.137 9 I N 1.551 122.159 120.570 0.063 0.000 2.226 9 I HA -0.097 4.073 4.170 0.000 0.000 0.245 9 I C 2.299 178.454 176.117 0.064 0.000 1.100 9 I CA 1.264 62.629 61.300 0.107 0.000 1.374 9 I CB -1.437 36.641 38.000 0.129 0.000 1.057 9 I HN 0.101 nan 8.210 nan 0.000 0.413 10 S N 0.911 116.662 115.700 0.085 0.000 2.351 10 S HA -0.149 4.321 4.470 0.000 0.000 0.220 10 S C 2.120 176.743 174.600 0.038 0.000 1.035 10 S CA 1.312 59.601 58.200 0.148 0.000 1.031 10 S CB -0.134 63.140 63.200 0.123 0.000 0.928 10 S HN 0.392 nan 8.310 nan 0.000 0.433 11 R N 0.349 120.846 120.500 -0.004 0.000 2.091 11 R HA -0.086 4.254 4.340 0.000 0.000 0.238 11 R C 2.309 178.556 176.300 -0.089 0.000 1.136 11 R CA 1.148 57.217 56.100 -0.050 0.000 0.959 11 R CB -0.854 29.430 30.300 -0.026 0.000 0.856 11 R HN 0.320 nan 8.270 nan 0.000 0.437 12 L N 0.218 121.396 121.223 -0.076 0.000 2.017 12 L HA -0.154 4.186 4.340 0.000 0.000 0.208 12 L C 2.241 178.937 176.870 -0.290 0.000 1.073 12 L CA 1.634 56.398 54.840 -0.126 0.000 0.745 12 L CB -0.547 41.481 42.059 -0.051 0.000 0.894 12 L HN 0.262 nan 8.230 nan 0.000 0.432 13 W N 0.504 121.405 121.300 -0.664 0.000 2.388 13 W HA -0.144 4.516 4.660 0.000 0.000 0.294 13 W C 2.383 178.653 176.519 -0.414 0.000 1.212 13 W CA 1.388 58.138 57.345 -0.992 0.000 1.271 13 W CB -0.204 28.534 29.460 -1.203 0.000 1.126 13 W HN -0.019 nan 8.180 nan 0.000 0.535 14 R N 0.277 120.393 120.500 -0.640 0.000 2.092 14 R HA -0.056 4.284 4.340 0.000 0.000 0.231 14 R C 2.389 178.439 176.300 -0.416 0.000 1.119 14 R CA 1.467 57.152 56.100 -0.691 0.000 0.970 14 R CB -1.149 28.879 30.300 -0.454 0.000 0.864 14 R HN 0.300 nan 8.270 nan 0.000 0.440 15 A N 1.101 123.768 122.820 -0.255 0.000 1.873 15 A HA -0.181 4.139 4.320 0.000 0.000 0.215 15 A C 1.939 179.501 177.584 -0.037 0.000 1.186 15 A CA 0.970 52.933 52.037 -0.124 0.000 0.616 15 A CB -0.653 18.323 19.000 -0.040 0.000 0.823 15 A HN 0.258 nan 8.150 nan 0.000 0.442 16 F N 0.873 120.675 119.950 -0.246 0.000 2.120 16 F HA -0.210 4.317 4.527 0.000 0.000 0.300 16 F C 2.327 178.016 175.800 -0.185 0.000 1.095 16 F CA 1.879 59.762 58.000 -0.195 0.000 1.249 16 F CB -0.408 38.414 39.000 -0.296 0.000 0.995 16 F HN 0.295 nan 8.300 nan 0.000 0.480 17 R N -0.474 119.871 120.500 -0.259 0.000 2.070 17 R HA -0.149 4.191 4.340 0.000 0.000 0.233 17 R C 2.142 178.280 176.300 -0.271 0.000 1.137 17 R CA 2.283 58.186 56.100 -0.328 0.000 0.945 17 R CB -0.850 29.176 30.300 -0.458 0.000 0.845 17 R HN 0.232 nan 8.270 nan 0.000 0.430 18 T N 0.525 114.929 114.554 -0.250 0.000 2.607 18 T HA -0.154 4.196 4.350 0.000 0.000 0.267 18 T C 1.863 176.439 174.700 -0.206 0.000 1.049 18 T CA 1.792 63.766 62.100 -0.209 0.000 1.162 18 T CB -0.346 68.404 68.868 -0.196 0.000 0.863 18 T HN 0.076 nan 8.240 nan 0.000 0.424 19 V N 1.512 121.294 119.914 -0.220 0.000 2.282 19 V HA -0.260 3.860 4.120 0.000 0.000 0.249 19 V C 2.472 178.438 176.094 -0.214 0.000 1.057 19 V CA 1.796 63.952 62.300 -0.241 0.000 1.032 19 V CB -0.579 31.198 31.823 -0.077 0.000 0.645 19 V HN 0.480 nan 8.190 nan 0.000 0.447 20 K N -0.278 119.961 120.400 -0.268 0.000 2.063 20 K HA -0.228 4.092 4.320 0.000 0.000 0.208 20 K C 2.156 178.656 176.600 -0.167 0.000 1.048 20 K CA 1.941 58.072 56.287 -0.260 0.000 0.928 20 K CB -0.206 32.049 32.500 -0.408 0.000 0.713 20 K HN 0.626 nan 8.250 nan 0.000 0.442 21 E N 0.526 120.640 120.200 -0.144 0.000 2.072 21 E HA -0.186 4.164 4.350 0.000 0.000 0.191 21 E C 2.027 178.589 176.600 -0.064 0.000 0.985 21 E CA 1.033 57.405 56.400 -0.046 0.000 0.801 21 E CB -0.085 29.628 29.700 0.022 0.000 0.750 21 E HN 0.271 nan 8.360 nan 0.000 0.452 22 M N 0.924 120.382 119.600 -0.237 0.000 2.065 22 M HA -0.200 4.280 4.480 0.000 0.000 0.259 22 M C 2.325 178.388 176.300 -0.395 0.000 1.071 22 M CA 1.540 56.434 55.300 -0.677 0.000 1.109 22 M CB -0.114 31.942 32.600 -0.906 0.000 1.313 22 M HN 0.010 nan 8.290 nan 0.000 0.408 23 V N 0.922 120.668 119.914 -0.279 0.000 2.317 23 V HA -0.359 3.762 4.120 0.000 0.000 0.251 23 V C 2.382 178.488 176.094 0.020 0.000 1.065 23 V CA 2.399 64.604 62.300 -0.158 0.000 1.049 23 V CB -0.901 30.823 31.823 -0.164 0.000 0.651 23 V HN 0.548 nan 8.190 nan 0.000 0.450 24 K N -0.230 120.160 120.400 -0.015 0.000 2.002 24 K HA -0.216 4.104 4.320 0.000 0.000 0.209 24 K C 1.855 178.481 176.600 0.044 0.000 1.048 24 K CA 1.928 58.227 56.287 0.020 0.000 0.930 24 K CB -0.264 32.222 32.500 -0.024 0.000 0.714 24 K HN 0.456 nan 8.250 nan 0.000 0.438 25 D N 0.255 120.677 120.400 0.037 0.000 2.310 25 D HA -0.105 4.535 4.640 0.000 0.000 0.212 25 D C 1.635 177.969 176.300 0.056 0.000 0.965 25 D CA 0.721 54.767 54.000 0.078 0.000 0.879 25 D CB 0.091 41.000 40.800 0.182 0.000 0.921 25 D HN 0.264 nan 8.370 nan 0.000 0.510 26 R N -0.355 120.170 120.500 0.041 0.000 2.276 26 R HA 0.081 4.421 4.340 0.000 0.000 0.203 26 R C 1.349 177.652 176.300 0.004 0.000 1.017 26 R CA 0.740 56.872 56.100 0.053 0.000 1.010 26 R CB 0.438 30.834 30.300 0.160 0.000 0.900 26 R HN 0.167 nan 8.270 nan 0.000 0.469 27 G N -0.456 108.365 108.800 0.036 0.000 2.175 27 G HA2 -0.224 3.736 3.960 0.000 0.000 0.182 27 G HA3 -0.224 3.736 3.960 0.000 0.000 0.182 27 G C -0.289 174.567 174.900 -0.073 0.000 1.003 27 G CA -0.620 44.457 45.100 -0.038 0.000 0.666 27 G HN 0.186 nan 8.290 nan 0.000 0.506 28 Y N -0.555 119.773 120.300 0.046 0.000 2.316 28 Y HA 0.607 5.157 4.550 0.000 0.000 0.324 28 Y C 0.584 176.555 175.900 0.119 0.000 1.267 28 Y CA -0.955 57.203 58.100 0.095 0.000 1.311 28 Y CB 0.669 39.169 38.460 0.066 0.000 1.267 28 Y HN 0.087 nan 8.280 nan 0.000 0.516 29 F N 4.391 124.469 119.950 0.212 0.000 2.509 29 F HA 0.318 4.845 4.527 0.000 0.000 0.350 29 F C -0.883 174.995 175.800 0.131 0.000 1.220 29 F CA -0.334 57.750 58.000 0.139 0.000 1.151 29 F CB -0.407 38.662 39.000 0.116 0.000 1.379 29 F HN 0.136 nan 8.300 nan 0.000 0.610 30 I N 3.909 124.375 120.570 -0.174 0.000 2.530 30 I HA 0.194 4.364 4.170 0.000 0.000 0.297 30 I C 0.285 176.147 176.117 -0.424 0.000 1.011 30 I CA -0.612 60.580 61.300 -0.180 0.000 1.107 30 I CB 1.736 39.684 38.000 -0.088 0.000 1.285 30 I HN 0.269 nan 8.210 nan 0.000 0.436 31 T N 3.006 117.378 114.554 -0.302 0.000 2.856 31 T HA 0.098 4.448 4.350 0.000 0.000 0.292 31 T C 0.894 175.514 174.700 -0.133 0.000 0.980 31 T CA -0.141 61.808 62.100 -0.252 0.000 1.091 31 T CB 1.031 69.846 68.868 -0.088 0.000 0.936 31 T HN 0.618 nan 8.240 nan 0.000 0.503 32 Q N 3.003 122.736 119.800 -0.112 0.000 2.217 32 Q HA -0.190 4.150 4.340 0.000 0.000 0.209 32 Q C 1.732 177.714 176.000 -0.030 0.000 0.988 32 Q CA 2.529 58.295 55.803 -0.062 0.000 0.878 32 Q CB -0.206 28.504 28.738 -0.046 0.000 0.909 32 Q HN 0.932 nan 8.270 nan 0.000 0.424 33 E N -0.140 120.050 120.200 -0.017 0.000 2.085 33 E HA -0.209 4.141 4.350 0.000 0.000 0.194 33 E C 1.986 178.597 176.600 0.018 0.000 0.994 33 E CA 1.113 57.519 56.400 0.010 0.000 0.801 33 E CB -0.187 29.526 29.700 0.022 0.000 0.743 33 E HN 0.360 nan 8.360 nan 0.000 0.453 34 E N 0.814 121.013 120.200 -0.003 0.000 2.033 34 E HA -0.190 4.160 4.350 0.000 0.000 0.199 34 E C 2.400 178.984 176.600 -0.025 0.000 1.011 34 E CA 1.131 57.524 56.400 -0.012 0.000 0.815 34 E CB -0.359 29.308 29.700 -0.054 0.000 0.755 34 E HN 0.123 nan 8.360 nan 0.000 0.451 35 V N 1.123 121.000 119.914 -0.062 0.000 2.278 35 V HA -0.256 3.864 4.120 0.000 0.000 0.251 35 V C 1.870 177.966 176.094 0.003 0.000 1.062 35 V CA 2.008 64.264 62.300 -0.074 0.000 1.038 35 V CB -0.491 31.294 31.823 -0.064 0.000 0.646 35 V HN 0.256 nan 8.190 nan 0.000 0.447 36 E N -0.152 120.072 120.200 0.041 0.000 2.335 36 E HA 0.033 4.383 4.350 0.000 0.000 0.191 36 E C 0.292 177.000 176.600 0.179 0.000 1.150 36 E CA -0.336 56.122 56.400 0.097 0.000 1.001 36 E CB -0.237 29.502 29.700 0.065 0.000 1.127 36 E HN 0.365 nan 8.360 nan 0.000 0.462 37 L N 1.980 123.343 121.223 0.233 0.000 2.597 37 L HA 0.095 4.435 4.340 0.000 0.000 0.271 37 L C -2.288 174.814 176.870 0.385 0.000 1.157 37 L CA -1.494 53.522 54.840 0.293 0.000 0.928 37 L CB 0.195 42.471 42.059 0.361 0.000 1.216 37 L HN -0.109 nan 8.230 nan 0.000 0.481 38 P HA -0.135 nan 4.420 nan 0.000 0.263 38 P C 0.703 177.696 177.300 -0.512 0.000 1.175 38 P CA -0.048 63.015 63.100 -0.061 0.000 0.761 38 P CB 0.507 32.174 31.700 -0.054 0.000 0.794 39 L N 3.712 124.212 121.223 -1.205 0.000 2.151 39 L HA -0.257 4.083 4.340 0.000 0.000 0.215 39 L C 1.874 178.401 176.870 -0.571 0.000 1.084 39 L CA 2.174 56.093 54.840 -1.534 0.000 0.764 39 L CB -0.854 40.455 42.059 -1.250 0.000 0.891 39 L HN 0.327 nan 8.230 nan 0.000 0.435 40 E N -0.568 119.427 120.200 -0.341 0.000 2.060 40 E HA -0.128 4.222 4.350 0.000 0.000 0.189 40 E C 1.894 178.432 176.600 -0.103 0.000 0.974 40 E CA 1.177 57.475 56.400 -0.170 0.000 0.808 40 E CB -0.191 29.431 29.700 -0.129 0.000 0.768 40 E HN 0.532 nan 8.360 nan 0.000 0.453 41 D N -0.092 120.259 120.400 -0.081 0.000 2.123 41 D HA -0.199 4.441 4.640 0.000 0.000 0.196 41 D C 1.844 178.140 176.300 -0.005 0.000 0.992 41 D CA 0.933 54.910 54.000 -0.038 0.000 0.833 41 D CB -0.453 40.347 40.800 0.000 0.000 0.954 41 D HN 0.212 nan 8.370 nan 0.000 0.455 42 F N 2.112 122.004 119.950 -0.097 0.000 2.095 42 F HA -0.212 4.315 4.527 0.000 0.000 0.298 42 F C 2.088 177.872 175.800 -0.026 0.000 1.104 42 F CA 1.365 59.371 58.000 0.009 0.000 1.232 42 F CB 0.067 39.017 39.000 -0.083 0.000 0.987 42 F HN -0.265 nan 8.300 nan 0.000 0.475 43 K N 0.448 120.881 120.400 0.055 0.000 2.286 43 K HA -0.157 4.163 4.320 0.000 0.000 0.203 43 K C 1.936 178.454 176.600 -0.138 0.000 1.045 43 K CA 1.139 57.411 56.287 -0.026 0.000 0.935 43 K CB -0.557 31.927 32.500 -0.026 0.000 0.737 43 K HN 0.481 nan 8.250 nan 0.000 0.460 44 A N 0.312 123.036 122.820 -0.159 0.000 1.938 44 A HA -0.009 4.311 4.320 0.000 0.000 0.207 44 A C 2.018 179.446 177.584 -0.259 0.000 1.292 44 A CA 0.631 52.566 52.037 -0.170 0.000 0.700 44 A CB -0.230 18.693 19.000 -0.127 0.000 0.947 44 A HN 0.174 nan 8.150 nan 0.000 0.476 45 K N -1.471 118.717 120.400 -0.354 0.000 2.211 45 K HA -0.146 4.174 4.320 0.000 0.000 0.204 45 K C 0.090 176.145 176.600 -0.909 0.000 1.047 45 K CA 1.520 57.438 56.287 -0.614 0.000 0.935 45 K CB -0.195 31.875 32.500 -0.716 0.000 0.728 45 K HN 0.623 nan 8.250 nan 0.000 0.452 46 Y N -0.883 119.145 120.300 -0.453 0.000 2.706 46 Y HA 0.200 4.750 4.550 0.000 0.000 0.255 46 Y C 0.255 175.928 175.900 -0.378 0.000 1.163 46 Y CA -1.177 56.633 58.100 -0.483 0.000 1.174 46 Y CB 0.031 38.017 38.460 -0.789 0.000 1.200 46 Y HN 0.032 nan 8.280 nan 0.000 0.544 47 C N 1.687 120.861 119.300 -0.209 0.000 2.657 47 C HA 0.118 4.578 4.460 0.000 0.000 0.404 47 C C 1.539 176.472 174.990 -0.096 0.000 1.291 47 C CA 0.661 59.594 59.018 -0.141 0.000 2.218 47 C CB 0.493 28.155 27.740 -0.130 0.000 2.687 47 C HN 0.799 nan 8.230 nan 0.000 0.634 48 D N 0.921 121.280 120.400 -0.067 0.000 2.403 48 D HA -0.000 4.640 4.640 0.000 0.000 0.280 48 D C 0.304 176.582 176.300 -0.036 0.000 1.091 48 D CA 0.996 54.969 54.000 -0.045 0.000 0.884 48 D CB -0.060 40.721 40.800 -0.033 0.000 1.427 48 D HN 1.130 nan 8.370 nan 0.000 0.504 49 S N 0.914 116.594 115.700 -0.035 0.000 4.031 49 S HA -0.284 4.186 4.470 0.000 0.000 0.685 49 S C 0.307 174.896 174.600 -0.018 0.000 0.953 49 S CA 0.428 58.612 58.200 -0.026 0.000 1.240 49 S CB -2.064 61.118 63.200 -0.029 0.000 1.832 49 S HN 0.553 nan 8.310 nan 0.000 0.446 50 M N 5.241 124.833 119.600 -0.012 0.000 3.070 50 M HA 0.377 4.857 4.480 0.000 0.000 0.275 50 M C 1.572 177.867 176.300 -0.009 0.000 1.510 50 M CA 1.132 56.426 55.300 -0.010 0.000 1.608 50 M CB -1.571 31.026 32.600 -0.006 0.000 1.266 50 M HN 1.656 nan 8.290 nan 0.000 0.514 51 G N 3.866 112.657 108.800 -0.015 0.000 3.024 51 G HA2 -0.429 3.531 3.960 0.000 0.000 0.339 51 G HA3 -0.429 3.531 3.960 0.000 0.000 0.339 51 G C 0.259 175.153 174.900 -0.010 0.000 1.200 51 G CA 0.857 45.950 45.100 -0.012 0.000 0.968 51 G HN 0.857 nan 8.290 nan 0.000 0.593 52 R N -0.516 119.986 120.500 0.004 0.000 4.105 52 R HA -0.128 4.212 4.340 0.000 0.000 0.295 52 R C -1.834 174.473 176.300 0.011 0.000 0.241 52 R CA 1.876 57.980 56.100 0.006 0.000 1.000 52 R CB -2.153 28.146 30.300 -0.001 0.000 1.090 52 R HN 0.651 nan 8.270 nan 0.000 0.516 53 P HA 0.244 nan 4.420 nan 0.000 0.322 53 P C -0.904 176.362 177.300 -0.058 0.000 1.414 53 P CA 0.185 63.276 63.100 -0.016 0.000 0.876 53 P CB 0.227 31.918 31.700 -0.015 0.000 2.176 54 Q N -1.241 118.514 119.800 -0.075 0.000 2.372 54 Q HA 0.403 4.743 4.340 0.000 0.000 0.273 54 Q C 0.652 176.610 176.000 -0.070 0.000 1.078 54 Q CA -0.687 55.088 55.803 -0.047 0.000 0.806 54 Q CB 2.529 31.257 28.738 -0.016 0.000 1.332 54 Q HN 0.023 nan 8.270 nan 0.000 0.435 55 R N 1.008 121.481 120.500 -0.045 0.000 2.062 55 R HA -0.062 4.278 4.340 0.000 0.000 0.231 55 R C 1.829 178.138 176.300 0.015 0.000 1.136 55 R CA 1.379 57.446 56.100 -0.054 0.000 0.948 55 R CB 0.040 30.360 30.300 0.034 0.000 0.845 55 R HN 0.475 nan 8.270 nan 0.000 0.430 56 K N 0.036 120.478 120.400 0.070 0.000 2.127 56 K HA -0.225 4.095 4.320 0.000 0.000 0.208 56 K C 2.023 178.713 176.600 0.149 0.000 1.047 56 K CA 1.872 58.236 56.287 0.128 0.000 0.927 56 K CB -0.173 32.402 32.500 0.125 0.000 0.716 56 K HN 0.196 nan 8.250 nan 0.000 0.450 57 M N -0.185 119.481 119.600 0.109 0.000 2.279 57 M HA -0.139 4.341 4.480 0.000 0.000 0.264 57 M C 2.124 178.557 176.300 0.221 0.000 1.062 57 M CA 1.373 56.771 55.300 0.164 0.000 1.099 57 M CB -0.103 32.585 32.600 0.148 0.000 1.394 57 M HN 0.143 nan 8.290 nan 0.000 0.426 58 M N -0.617 118.973 119.600 -0.016 0.000 2.159 58 M HA -0.109 4.371 4.480 0.000 0.000 0.263 58 M C 0.767 177.222 176.300 0.259 0.000 1.063 58 M CA 0.651 55.752 55.300 -0.332 0.000 1.110 58 M CB -0.232 31.788 32.600 -0.965 0.000 1.374 58 M HN 0.031 nan 8.290 nan 0.000 0.411 59 S N 0.735 116.630 115.700 0.325 0.000 2.550 59 S HA 0.157 4.627 4.470 0.000 0.000 0.285 59 S C -0.371 174.302 174.600 0.122 0.000 1.326 59 S CA 0.170 58.481 58.200 0.187 0.000 1.037 59 S CB -0.076 63.185 63.200 0.101 0.000 0.838 59 S HN 0.332 nan 8.310 nan 0.000 0.519 60 F N -1.459 118.065 119.950 -0.709 0.000 2.708 60 F HA 0.461 4.988 4.527 0.000 0.000 0.309 60 F C -0.951 174.447 175.800 -0.670 0.000 1.120 60 F CA -1.195 56.508 58.000 -0.495 0.000 0.978 60 F CB 0.998 39.953 39.000 -0.074 0.000 1.283 60 F HN 0.431 nan 8.300 nan 0.000 0.439 61 Q N 1.865 121.609 119.800 -0.093 0.000 2.317 61 Q HA 0.792 5.132 4.340 0.000 0.000 0.229 61 Q C -1.194 174.867 176.000 0.100 0.000 0.984 61 Q CA -0.457 55.414 55.803 0.113 0.000 0.911 61 Q CB 1.812 30.875 28.738 0.541 0.000 1.217 61 Q HN 1.110 nan 8.270 nan 0.000 0.501 62 A N 2.854 125.723 122.820 0.081 0.000 2.513 62 A HA 0.477 4.797 4.320 0.000 0.000 0.296 62 A C -1.544 176.232 177.584 0.320 0.000 1.052 62 A CA -0.816 51.298 52.037 0.128 0.000 0.714 62 A CB 1.301 20.202 19.000 -0.165 0.000 1.279 62 A HN 0.760 nan 8.150 nan 0.000 0.397 63 N N 2.971 121.936 118.700 0.441 0.000 2.342 63 N HA 0.581 5.321 4.740 0.000 0.000 0.293 63 N C -2.904 172.840 175.510 0.390 0.000 1.026 63 N CA -1.264 52.036 53.050 0.417 0.000 0.857 63 N CB 2.407 41.052 38.487 0.264 0.000 1.256 63 N HN 0.389 nan 8.380 nan 0.000 0.484 64 P HA -0.026 nan 4.420 nan 0.000 0.270 64 P C 0.301 177.643 177.300 0.070 0.000 1.221 64 P CA 0.085 63.121 63.100 -0.107 0.000 0.788 64 P CB 0.351 31.966 31.700 -0.141 0.000 0.904 65 T N -1.765 112.829 114.554 0.066 0.000 2.888 65 T HA 0.297 4.647 4.350 0.000 0.000 0.283 65 T C 0.954 175.709 174.700 0.091 0.000 1.013 65 T CA -0.266 61.925 62.100 0.153 0.000 0.938 65 T CB 0.413 69.400 68.868 0.198 0.000 1.298 65 T HN 0.175 nan 8.240 nan 0.000 0.580 66 E N -0.280 119.979 120.200 0.099 0.000 2.216 66 E HA 0.094 4.444 4.350 0.000 0.000 0.192 66 E C 1.904 178.537 176.600 0.056 0.000 0.973 66 E CA 0.477 56.916 56.400 0.064 0.000 0.851 66 E CB -0.198 29.537 29.700 0.057 0.000 0.804 66 E HN 0.822 nan 8.360 nan 0.000 0.477 67 E N 0.506 120.747 120.200 0.068 0.000 2.274 67 E HA -0.083 4.267 4.350 0.000 0.000 0.194 67 E C 1.565 178.208 176.600 0.072 0.000 0.996 67 E CA 0.575 57.008 56.400 0.055 0.000 0.840 67 E CB 0.132 29.866 29.700 0.057 0.000 0.772 67 E HN 0.077 nan 8.360 nan 0.000 0.491 68 S N 0.945 116.702 115.700 0.095 0.000 2.354 68 S HA -0.164 4.306 4.470 0.000 0.000 0.219 68 S C 1.945 176.636 174.600 0.150 0.000 1.035 68 S CA 1.537 59.824 58.200 0.145 0.000 1.037 68 S CB -0.282 62.942 63.200 0.040 0.000 0.956 68 S HN 0.512 nan 8.310 nan 0.000 0.428 69 I N -0.561 120.055 120.570 0.076 0.000 3.444 69 I HA 0.093 4.263 4.170 0.000 0.000 0.287 69 I C 1.942 178.068 176.117 0.015 0.000 1.302 69 I CA 0.412 61.745 61.300 0.054 0.000 1.368 69 I CB -0.485 37.539 38.000 0.040 0.000 1.048 69 I HN 0.088 nan 8.210 nan 0.000 0.487 70 S N 1.664 117.366 115.700 0.003 0.000 2.359 70 S HA -0.174 4.296 4.470 0.000 0.000 0.224 70 S C 2.056 176.600 174.600 -0.094 0.000 1.035 70 S CA 1.821 60.002 58.200 -0.032 0.000 1.018 70 S CB -0.031 63.154 63.200 -0.026 0.000 0.876 70 S HN 0.536 nan 8.310 nan 0.000 0.448 71 K N -1.089 119.209 120.400 -0.170 0.000 2.262 71 K HA 0.183 4.503 4.320 0.000 0.000 0.200 71 K C -0.626 175.600 176.600 -0.623 0.000 1.058 71 K CA 0.351 56.365 56.287 -0.454 0.000 0.974 71 K CB 0.337 32.438 32.500 -0.666 0.000 0.910 71 K HN 0.234 nan 8.250 nan 0.000 0.484 72 F N 2.512 122.459 119.950 -0.006 0.000 2.366 72 F HA 0.320 4.847 4.527 0.000 0.000 0.357 72 F C -2.432 173.361 175.800 -0.012 0.000 1.107 72 F CA -2.455 55.541 58.000 -0.007 0.000 1.208 72 F CB 1.343 40.335 39.000 -0.013 0.000 1.464 72 F HN -0.132 nan 8.300 nan 0.000 0.501 73 P HA 0.447 nan 4.420 nan 0.000 0.270 73 P C -0.699 176.637 177.300 0.061 0.000 1.551 73 P CA 0.085 63.220 63.100 0.058 0.000 1.049 73 P CB 1.535 33.246 31.700 0.018 0.000 1.397 74 D N 1.423 121.863 120.400 0.067 0.000 3.322 74 D HA 0.022 4.662 4.640 0.000 0.000 0.304 74 D C -0.090 176.259 176.300 0.081 0.000 1.246 74 D CA -0.066 53.976 54.000 0.070 0.000 0.746 74 D CB -0.624 40.225 40.800 0.082 0.000 1.296 74 D HN 0.450 nan 8.370 nan 0.000 0.491 75 M N -1.649 117.997 119.600 0.078 0.000 7.319 75 M HA 0.075 4.555 4.480 0.000 0.000 0.243 75 M C 0.089 176.437 176.300 0.081 0.000 0.480 75 M CA 2.189 57.528 55.300 0.064 0.000 1.311 75 M CB -1.456 31.162 32.600 0.029 0.000 0.421 75 M HN 1.559 nan 8.290 nan 0.000 0.582 76 G N -0.355 108.504 108.800 0.099 0.000 2.455 76 G HA2 0.465 4.425 3.960 0.000 0.000 0.223 76 G HA3 0.465 4.425 3.960 0.000 0.000 0.223 76 G C -1.131 173.919 174.900 0.250 0.000 1.226 76 G CA 0.422 45.609 45.100 0.145 0.000 0.948 76 G HN 1.853 nan 8.290 nan 0.000 0.478 77 S N -1.211 114.694 115.700 0.342 0.000 2.759 77 S HA 0.893 5.363 4.470 0.000 0.000 0.310 77 S C -1.003 173.848 174.600 0.418 0.000 1.123 77 S CA -0.324 58.165 58.200 0.482 0.000 0.959 77 S CB 2.002 65.490 63.200 0.480 0.000 1.172 77 S HN 2.051 nan 8.310 nan 0.000 0.539 78 L N 0.087 121.394 121.223 0.140 0.000 2.445 78 L HA 0.657 4.997 4.340 0.000 0.000 0.262 78 L C -1.850 174.677 176.870 -0.572 0.000 0.974 78 L CA -0.477 54.207 54.840 -0.260 0.000 0.822 78 L CB 2.048 43.779 42.059 -0.547 0.000 1.339 78 L HN 0.974 nan 8.230 nan 0.000 0.409 79 W N 6.664 127.415 121.300 -0.916 0.000 2.471 79 W HA 0.682 5.342 4.660 0.000 0.000 0.318 79 W C -1.755 174.463 176.519 -0.503 0.000 1.034 79 W CA -0.738 56.084 57.345 -0.872 0.000 1.224 79 W CB 1.872 30.682 29.460 -1.084 0.000 1.335 79 W HN 0.429 nan 8.180 nan 0.000 0.452 80 V N 5.866 125.054 119.914 -1.211 0.000 2.472 80 V HA 0.327 4.447 4.120 0.000 0.000 0.290 80 V C -0.152 175.323 176.094 -1.032 0.000 1.037 80 V CA -0.428 61.261 62.300 -1.018 0.000 0.908 80 V CB 1.650 32.719 31.823 -1.256 0.000 0.985 80 V HN 0.462 nan 8.190 nan 0.000 0.454 81 E N 2.841 122.654 120.200 -0.645 0.000 2.234 81 E HA 0.491 4.841 4.350 0.000 0.000 0.266 81 E C -1.840 174.324 176.600 -0.726 0.000 0.877 81 E CA -0.550 55.582 56.400 -0.447 0.000 0.758 81 E CB 2.201 31.907 29.700 0.011 0.000 1.170 81 E HN 0.542 nan 8.360 nan 0.000 0.415 82 F N 2.307 122.089 119.950 -0.280 0.000 2.325 82 F HA 0.253 4.781 4.527 0.000 0.000 0.369 82 F C 0.327 175.989 175.800 -0.230 0.000 1.095 82 F CA -0.674 57.153 58.000 -0.288 0.000 1.082 82 F CB 0.899 39.800 39.000 -0.166 0.000 1.289 82 F HN 0.335 nan 8.300 nan 0.000 0.462 83 C N 3.317 122.484 119.300 -0.221 0.000 2.459 83 C HA 0.532 4.992 4.460 0.000 0.000 0.374 83 C C 0.815 175.812 174.990 0.012 0.000 1.241 83 C CA 0.336 59.329 59.018 -0.042 0.000 2.352 83 C CB 0.616 28.355 27.740 -0.001 0.000 2.490 83 C HN 1.030 nan 8.230 nan 0.000 0.583 84 D N -0.160 120.276 120.400 0.060 0.000 1.643 84 D HA -0.091 4.549 4.640 0.000 0.000 0.227 84 D C -0.616 175.728 176.300 0.074 0.000 1.028 84 D CA 1.680 55.719 54.000 0.066 0.000 1.202 84 D CB -0.984 39.858 40.800 0.070 0.000 1.422 84 D HN 0.912 nan 8.370 nan 0.000 0.710 85 E N 0.177 120.433 120.200 0.093 0.000 2.260 85 E HA 0.498 4.848 4.350 0.000 0.000 0.266 85 E C -2.273 174.389 176.600 0.104 0.000 0.887 85 E CA -1.669 54.784 56.400 0.088 0.000 0.777 85 E CB 2.213 31.962 29.700 0.082 0.000 1.205 85 E HN -0.161 nan 8.360 nan 0.000 0.414 86 P HA -0.285 nan 4.420 nan 0.000 0.222 86 P C -0.070 177.296 177.300 0.110 0.000 1.159 86 P CA 1.218 64.378 63.100 0.099 0.000 0.920 86 P CB 0.161 31.903 31.700 0.071 0.000 0.793 87 S N -0.864 114.881 115.700 0.076 0.000 2.454 87 S HA 0.399 4.869 4.470 0.000 0.000 0.306 87 S C -0.360 174.267 174.600 0.044 0.000 1.100 87 S CA -0.657 57.571 58.200 0.045 0.000 1.087 87 S CB 1.701 64.913 63.200 0.021 0.000 1.019 87 S HN -0.242 nan 8.310 nan 0.000 0.480 88 V N 3.711 123.634 119.914 0.015 0.000 2.328 88 V HA 0.539 4.659 4.120 0.000 0.000 0.278 88 V C 1.013 177.079 176.094 -0.046 0.000 1.021 88 V CA -0.516 61.794 62.300 0.015 0.000 0.838 88 V CB 0.802 32.653 31.823 0.046 0.000 0.999 88 V HN 0.948 nan 8.190 nan 0.000 0.447 89 G N 3.049 111.837 108.800 -0.020 0.000 2.504 89 G HA2 0.352 4.312 3.960 0.000 0.000 0.257 89 G HA3 0.352 4.312 3.960 0.000 0.000 0.257 89 G C 1.019 175.893 174.900 -0.043 0.000 1.451 89 G CA -0.118 44.963 45.100 -0.031 0.000 1.059 89 G HN 0.399 nan 8.290 nan 0.000 0.550 90 V N 0.295 120.189 119.914 -0.032 0.000 2.488 90 V HA -0.071 4.049 4.120 0.000 0.000 0.246 90 V C 2.789 178.876 176.094 -0.013 0.000 1.046 90 V CA 1.774 64.054 62.300 -0.032 0.000 1.053 90 V CB -0.448 31.359 31.823 -0.026 0.000 0.679 90 V HN 0.599 nan 8.190 nan 0.000 0.458 91 K N 0.943 121.344 120.400 0.003 0.000 2.002 91 K HA -0.166 4.154 4.320 0.000 0.000 0.209 91 K C 2.094 178.719 176.600 0.042 0.000 1.048 91 K CA 2.040 58.340 56.287 0.021 0.000 0.930 91 K CB -0.762 31.752 32.500 0.024 0.000 0.714 91 K HN 0.642 nan 8.250 nan 0.000 0.438 92 T N -0.455 114.130 114.554 0.050 0.000 3.085 92 T HA -0.039 4.311 4.350 0.000 0.000 0.263 92 T C 1.742 176.507 174.700 0.109 0.000 1.127 92 T CA 0.612 62.771 62.100 0.097 0.000 1.103 92 T CB 0.008 68.946 68.868 0.116 0.000 0.921 92 T HN 0.001 nan 8.240 nan 0.000 0.510 93 M N 1.365 120.974 119.600 0.014 0.000 2.236 93 M HA 0.271 4.751 4.480 0.000 0.000 0.266 93 M C 2.122 178.473 176.300 0.085 0.000 1.070 93 M CA 1.412 56.688 55.300 -0.040 0.000 1.137 93 M CB -0.357 32.154 32.600 -0.148 0.000 1.378 93 M HN 0.094 nan 8.290 nan 0.000 0.426 94 K N -1.149 119.286 120.400 0.059 0.000 2.097 94 K HA -0.115 4.205 4.320 0.000 0.000 0.206 94 K C 1.522 178.176 176.600 0.089 0.000 1.049 94 K CA 1.835 58.156 56.287 0.057 0.000 0.933 94 K CB -0.164 32.354 32.500 0.029 0.000 0.717 94 K HN 0.395 nan 8.250 nan 0.000 0.442 95 T N 0.679 115.306 114.554 0.123 0.000 2.788 95 T HA -0.156 4.194 4.350 0.000 0.000 0.268 95 T C 1.320 176.150 174.700 0.216 0.000 1.044 95 T CA 1.281 63.464 62.100 0.139 0.000 1.139 95 T CB -0.317 68.634 68.868 0.138 0.000 0.867 95 T HN 0.252 nan 8.240 nan 0.000 0.454 96 F N 2.026 122.065 119.950 0.149 0.000 2.060 96 F HA -0.073 4.454 4.527 0.000 0.000 0.295 96 F C 2.297 178.184 175.800 0.145 0.000 1.120 96 F CA 0.731 58.863 58.000 0.221 0.000 1.205 96 F CB -0.808 38.380 39.000 0.313 0.000 0.986 96 F HN -0.115 nan 8.300 nan 0.000 0.470 97 V N 1.005 120.919 119.914 0.001 0.000 2.453 97 V HA -0.327 3.793 4.120 0.000 0.000 0.252 97 V C 2.477 178.502 176.094 -0.115 0.000 1.068 97 V CA 2.166 64.400 62.300 -0.110 0.000 1.070 97 V CB -0.711 31.110 31.823 -0.004 0.000 0.664 97 V HN 0.543 nan 8.190 nan 0.000 0.461 98 I N -1.088 119.456 120.570 -0.044 0.000 2.584 98 I HA -0.160 4.010 4.170 0.000 0.000 0.255 98 I C 2.458 178.560 176.117 -0.026 0.000 1.145 98 I CA 1.194 62.477 61.300 -0.029 0.000 1.462 98 I CB -0.192 37.810 38.000 0.004 0.000 1.102 98 I HN 0.437 nan 8.210 nan 0.000 0.433 99 H N 1.485 120.464 119.070 -0.150 0.000 2.293 99 H HA -0.189 4.367 4.556 0.000 0.000 0.300 99 H C 2.094 177.307 175.328 -0.191 0.000 1.082 99 H CA 2.141 58.073 56.048 -0.193 0.000 1.308 99 H CB -0.234 29.381 29.762 -0.246 0.000 1.375 99 H HN 0.154 nan 8.280 nan 0.000 0.495 100 I N 1.149 121.491 120.570 -0.381 0.000 2.091 100 I HA -0.317 3.853 4.170 0.000 0.000 0.239 100 I C 2.498 178.528 176.117 -0.145 0.000 1.061 100 I CA 1.459 62.597 61.300 -0.269 0.000 1.317 100 I CB -1.385 36.406 38.000 -0.349 0.000 1.031 100 I HN 0.459 nan 8.210 nan 0.000 0.401 101 Q N 0.531 120.249 119.800 -0.136 0.000 2.012 101 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 101 Q C 1.413 177.345 176.000 -0.112 0.000 1.009 101 Q CA 1.862 57.607 55.803 -0.097 0.000 0.866 101 Q CB -0.349 28.346 28.738 -0.073 0.000 0.945 101 Q HN 0.605 nan 8.270 nan 0.000 0.414 102 E N 0.182 120.319 120.200 -0.104 0.000 2.322 102 E HA -0.019 4.331 4.350 0.000 0.000 0.195 102 E C 0.559 177.059 176.600 -0.166 0.000 1.198 102 E CA 0.077 56.418 56.400 -0.099 0.000 1.132 102 E CB 0.277 29.947 29.700 -0.050 0.000 1.213 102 E HN 0.096 nan 8.360 nan 0.000 0.450 103 K N 0.192 120.424 120.400 -0.279 0.000 2.585 103 K HA 0.047 4.367 4.320 0.000 0.000 0.210 103 K C 0.242 176.509 176.600 -0.555 0.000 1.294 103 K CA -0.137 55.838 56.287 -0.520 0.000 1.025 103 K CB 0.508 32.455 32.500 -0.921 0.000 1.076 103 K HN 0.062 nan 8.250 nan 0.000 0.613 104 N N 1.112 119.635 118.700 -0.296 0.000 2.693 104 N HA -0.210 4.530 4.740 0.000 0.000 0.249 104 N C -0.755 174.682 175.510 -0.122 0.000 1.119 104 N CA 0.405 53.351 53.050 -0.174 0.000 0.717 104 N CB -1.214 37.193 38.487 -0.132 0.000 1.071 104 N HN 0.166 nan 8.380 nan 0.000 0.555 105 F N 0.752 120.652 119.950 -0.084 0.000 2.571 105 F HA -0.065 4.462 4.527 0.000 0.000 0.384 105 F C 1.966 177.751 175.800 -0.026 0.000 1.058 105 F CA -0.187 57.783 58.000 -0.051 0.000 1.200 105 F CB 0.637 39.574 39.000 -0.104 0.000 1.077 105 F HN 0.090 nan 8.300 nan 0.000 0.558 106 Q N 1.498 121.442 119.800 0.239 0.000 2.432 106 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 106 Q C -0.305 175.768 176.000 0.123 0.000 0.945 106 Q CA 0.664 56.553 55.803 0.143 0.000 0.924 106 Q CB 0.419 29.234 28.738 0.128 0.000 1.016 106 Q HN 0.621 nan 8.270 nan 0.000 0.503 107 T N -1.572 113.058 114.554 0.126 0.000 2.952 107 T HA 0.727 5.077 4.350 0.000 0.000 0.305 107 T C -0.401 174.308 174.700 0.015 0.000 1.064 107 T CA -0.621 61.518 62.100 0.064 0.000 1.008 107 T CB 1.809 70.705 68.868 0.047 0.000 1.078 107 T HN 0.075 nan 8.240 nan 0.000 0.459 108 G N 1.337 110.177 108.800 0.066 0.000 2.470 108 G HA2 0.708 4.668 3.960 0.000 0.000 0.320 108 G HA3 0.708 4.668 3.960 0.000 0.000 0.320 108 G C -1.024 174.040 174.900 0.272 0.000 1.245 108 G CA -0.706 44.506 45.100 0.187 0.000 0.935 108 G HN 0.784 nan 8.290 nan 0.000 0.476 109 I N 1.575 122.259 120.570 0.190 0.000 2.378 109 I HA 0.337 4.507 4.170 0.000 0.000 0.291 109 I C -1.080 175.069 176.117 0.053 0.000 0.992 109 I CA -0.710 60.661 61.300 0.118 0.000 1.154 109 I CB 1.944 39.909 38.000 -0.058 0.000 1.315 109 I HN 0.419 nan 8.210 nan 0.000 0.448 110 F N 7.649 127.527 119.950 -0.121 0.000 2.388 110 F HA 0.511 5.038 4.527 0.000 0.000 0.358 110 F C -0.499 175.180 175.800 -0.202 0.000 1.122 110 F CA -0.583 57.182 58.000 -0.391 0.000 1.056 110 F CB 0.998 39.695 39.000 -0.505 0.000 1.155 110 F HN 0.018 nan 8.300 nan 0.000 0.461 111 V N 7.897 127.402 119.914 -0.681 0.000 2.350 111 V HA 0.248 4.368 4.120 0.000 0.000 0.276 111 V C -0.635 175.211 176.094 -0.413 0.000 1.028 111 V CA -0.646 61.358 62.300 -0.493 0.000 0.860 111 V CB 0.242 31.612 31.823 -0.754 0.000 0.990 111 V HN 0.648 nan 8.190 nan 0.000 0.453 112 Y N 2.442 122.680 120.300 -0.103 0.000 2.587 112 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 112 Y C 0.792 176.720 175.900 0.047 0.000 1.065 112 Y CA -1.180 56.925 58.100 0.007 0.000 1.126 112 Y CB 1.397 39.993 38.460 0.227 0.000 1.279 112 Y HN 0.489 nan 8.280 nan 0.000 0.489 113 Q N 0.636 120.598 119.800 0.271 0.000 2.159 113 Q HA 0.074 4.414 4.340 0.000 0.000 0.194 113 Q C 0.678 176.806 176.000 0.215 0.000 0.968 113 Q CA 1.190 57.085 55.803 0.153 0.000 0.837 113 Q CB 0.104 28.913 28.738 0.118 0.000 0.920 113 Q HN 0.718 nan 8.270 nan 0.000 0.485 114 N N -0.529 118.344 118.700 0.289 0.000 2.684 114 N HA 0.142 4.882 4.740 0.000 0.000 0.220 114 N C -0.276 175.401 175.510 0.278 0.000 1.037 114 N CA 0.478 53.668 53.050 0.233 0.000 0.975 114 N CB 0.426 38.989 38.487 0.126 0.000 1.426 114 N HN -0.001 nan 8.380 nan 0.000 0.450 115 N N -0.880 117.905 118.700 0.141 0.000 2.494 115 N HA 0.506 5.246 4.740 0.000 0.000 0.270 115 N C -1.500 173.814 175.510 -0.327 0.000 1.285 115 N CA -0.542 52.432 53.050 -0.127 0.000 0.812 115 N CB 2.548 41.002 38.487 -0.055 0.000 1.557 115 N HN -0.098 nan 8.380 nan 0.000 0.487 116 I N -0.699 119.571 120.570 -0.499 0.000 2.693 116 I HA 0.494 4.664 4.170 0.000 0.000 0.303 116 I C 0.583 176.573 176.117 -0.211 0.000 1.025 116 I CA -1.071 60.031 61.300 -0.331 0.000 1.086 116 I CB 1.800 39.554 38.000 -0.409 0.000 1.268 116 I HN 0.490 nan 8.210 nan 0.000 0.440 117 T N 0.134 114.603 114.554 -0.142 0.000 2.900 117 T HA 0.177 4.527 4.350 0.000 0.000 0.307 117 T C -1.506 173.133 174.700 -0.102 0.000 1.065 117 T CA -1.250 60.791 62.100 -0.098 0.000 1.105 117 T CB 0.697 69.524 68.868 -0.069 0.000 0.979 117 T HN 0.543 nan 8.240 nan 0.000 0.544 118 P HA 0.011 nan 4.420 nan 0.000 0.234 118 P C 1.147 178.410 177.300 -0.062 0.000 1.167 118 P CA 0.469 63.528 63.100 -0.068 0.000 0.763 118 P CB 0.155 31.826 31.700 -0.049 0.000 0.835 119 S N -1.173 114.490 115.700 -0.062 0.000 2.517 119 S HA 0.276 4.746 4.470 0.000 0.000 0.214 119 S C 1.748 176.312 174.600 -0.061 0.000 0.991 119 S CA 0.486 58.655 58.200 -0.052 0.000 0.906 119 S CB -0.301 62.874 63.200 -0.041 0.000 0.789 119 S HN 0.123 nan 8.310 nan 0.000 0.513 120 A N 0.911 123.680 122.820 -0.085 0.000 2.140 120 A HA 0.402 4.722 4.320 0.000 0.000 0.209 120 A C 1.795 179.309 177.584 -0.118 0.000 1.181 120 A CA 0.044 52.020 52.037 -0.103 0.000 0.824 120 A CB -0.265 18.656 19.000 -0.132 0.000 0.879 120 A HN 0.474 nan 8.150 nan 0.000 0.480 121 M N 0.286 119.815 119.600 -0.118 0.000 2.629 121 M HA -0.052 4.428 4.480 0.000 0.000 0.257 121 M C 0.938 177.195 176.300 -0.072 0.000 1.071 121 M CA 1.209 56.445 55.300 -0.107 0.000 1.077 121 M CB -0.816 31.725 32.600 -0.100 0.000 1.423 121 M HN 0.375 nan 8.290 nan 0.000 0.508 122 K N -0.672 119.691 120.400 -0.061 0.000 2.367 122 K HA 0.174 4.494 4.320 0.000 0.000 0.194 122 K C 1.552 178.130 176.600 -0.036 0.000 1.027 122 K CA 0.024 56.285 56.287 -0.043 0.000 1.075 122 K CB 0.396 32.873 32.500 -0.037 0.000 0.845 122 K HN 0.264 nan 8.250 nan 0.000 0.529 123 L N 0.663 121.860 121.223 -0.044 0.000 2.554 123 L HA -0.049 4.291 4.340 0.000 0.000 0.226 123 L C 1.735 178.591 176.870 -0.022 0.000 1.137 123 L CA 0.137 54.958 54.840 -0.032 0.000 0.863 123 L CB -0.076 41.962 42.059 -0.035 0.000 0.985 123 L HN -0.032 nan 8.230 nan 0.000 0.451 124 V N 0.563 120.461 119.914 -0.028 0.000 2.221 124 V HA -0.106 4.014 4.120 0.000 0.000 0.240 124 V C -1.147 174.945 176.094 -0.004 0.000 1.041 124 V CA 1.262 63.556 62.300 -0.011 0.000 0.991 124 V CB -1.404 30.405 31.823 -0.023 0.000 0.634 124 V HN 0.330 nan 8.190 nan 0.000 0.450 125 P HA 0.099 nan 4.420 nan 0.000 0.225 125 P C 0.315 177.611 177.300 -0.006 0.000 1.768 125 P CA 0.772 63.868 63.100 -0.005 0.000 0.943 125 P CB 0.023 31.718 31.700 -0.008 0.000 1.936 126 S N 0.328 116.024 115.700 -0.006 0.000 2.666 126 S HA 0.182 4.652 4.470 0.000 0.000 0.239 126 S C 0.588 175.181 174.600 -0.011 0.000 1.031 126 S CA -0.400 57.794 58.200 -0.010 0.000 1.015 126 S CB -0.401 62.791 63.200 -0.013 0.000 0.981 126 S HN 0.223 nan 8.310 nan 0.000 0.547 127 I N -0.496 120.068 120.570 -0.010 0.000 2.914 127 I HA 0.531 4.701 4.170 0.000 0.000 0.303 127 I C -3.193 172.920 176.117 -0.007 0.000 1.553 127 I CA -2.003 59.289 61.300 -0.013 0.000 0.799 127 I CB 0.786 38.772 38.000 -0.024 0.000 2.056 127 I HN -0.170 nan 8.210 nan 0.000 0.613 128 P HA 0.243 nan 4.420 nan 0.000 0.269 128 P C -1.595 175.707 177.300 0.003 0.000 1.215 128 P CA -0.667 62.435 63.100 0.003 0.000 0.780 128 P CB 0.196 31.898 31.700 0.003 0.000 0.898 129 P HA 0.110 nan 4.420 nan 0.000 0.239 129 P C 0.020 177.334 177.300 0.022 0.000 1.188 129 P CA 0.236 63.345 63.100 0.016 0.000 0.794 129 P CB 0.007 31.719 31.700 0.021 0.000 0.937 130 A N 1.569 124.402 122.820 0.023 0.000 2.563 130 A HA 0.252 4.572 4.320 0.000 0.000 0.256 130 A C 0.801 178.402 177.584 0.029 0.000 1.056 130 A CA 0.502 52.557 52.037 0.032 0.000 0.775 130 A CB -0.864 18.150 19.000 0.024 0.000 0.973 130 A HN 0.416 nan 8.150 nan 0.000 0.516 131 T N 0.776 115.354 114.554 0.040 0.000 2.922 131 T HA 0.704 5.054 4.350 0.000 0.000 0.285 131 T C -0.168 174.565 174.700 0.056 0.000 1.005 131 T CA -0.565 61.558 62.100 0.038 0.000 1.061 131 T CB 0.940 69.829 68.868 0.035 0.000 1.007 131 T HN 0.396 nan 8.240 nan 0.000 0.502 132 I N 1.521 122.129 120.570 0.063 0.000 2.465 132 I HA 0.419 4.589 4.170 0.000 0.000 0.291 132 I C -0.198 175.975 176.117 0.093 0.000 1.014 132 I CA -0.786 60.586 61.300 0.120 0.000 1.093 132 I CB 2.085 40.176 38.000 0.152 0.000 1.267 132 I HN 0.738 nan 8.210 nan 0.000 0.431 133 E N 3.482 123.752 120.200 0.116 0.000 2.256 133 E HA 0.548 4.898 4.350 0.000 0.000 0.267 133 E C -0.814 175.809 176.600 0.037 0.000 0.892 133 E CA -0.847 55.565 56.400 0.020 0.000 0.775 133 E CB 2.401 32.109 29.700 0.012 0.000 1.207 133 E HN 0.612 nan 8.360 nan 0.000 0.420 134 T N -0.928 113.561 114.554 -0.109 0.000 2.912 134 T HA 0.726 5.076 4.350 0.000 0.000 0.288 134 T C -0.832 173.667 174.700 -0.335 0.000 1.030 134 T CA -0.655 61.456 62.100 0.018 0.000 1.020 134 T CB 0.600 69.591 68.868 0.205 0.000 1.056 134 T HN 0.298 nan 8.240 nan 0.000 0.480 135 F N 1.246 121.183 119.950 -0.021 0.000 2.574 135 F HA 0.424 4.951 4.527 0.000 0.000 0.313 135 F C 0.232 175.618 175.800 -0.690 0.000 1.130 135 F CA -1.142 56.724 58.000 -0.223 0.000 0.936 135 F CB 2.106 40.982 39.000 -0.206 0.000 1.219 135 F HN 0.565 nan 8.300 nan 0.000 0.445 136 N N 2.581 120.965 118.700 -0.526 0.000 2.475 136 N HA 0.030 4.770 4.740 0.000 0.000 0.267 136 N C 0.957 176.304 175.510 -0.271 0.000 1.169 136 N CA 0.439 53.083 53.050 -0.677 0.000 0.947 136 N CB 0.945 39.271 38.487 -0.269 0.000 1.061 136 N HN 0.787 nan 8.380 nan 0.000 0.466 137 E N 2.581 122.634 120.200 -0.244 0.000 2.147 137 E HA -0.274 4.076 4.350 0.000 0.000 0.199 137 E C 1.628 178.187 176.600 -0.068 0.000 1.005 137 E CA 1.766 58.112 56.400 -0.091 0.000 0.810 137 E CB -0.019 29.663 29.700 -0.030 0.000 0.736 137 E HN 0.747 nan 8.360 nan 0.000 0.460 138 A N 1.356 124.137 122.820 -0.065 0.000 1.903 138 A HA -0.211 4.109 4.320 0.000 0.000 0.219 138 A C 2.184 179.746 177.584 -0.037 0.000 1.191 138 A CA 1.947 53.961 52.037 -0.040 0.000 0.638 138 A CB -0.594 18.394 19.000 -0.021 0.000 0.823 138 A HN 0.298 nan 8.150 nan 0.000 0.451 139 A N -1.734 121.070 122.820 -0.026 0.000 2.476 139 A HA 0.588 4.908 4.320 0.000 0.000 0.263 139 A C 1.276 178.857 177.584 -0.004 0.000 1.342 139 A CA 0.079 52.115 52.037 -0.001 0.000 0.926 139 A CB -0.317 18.705 19.000 0.037 0.000 1.019 139 A HN 0.453 nan 8.150 nan 0.000 0.515 140 L N -1.984 119.207 121.223 -0.052 0.000 2.948 140 L HA 0.060 4.400 4.340 0.000 0.000 0.259 140 L C 1.760 178.558 176.870 -0.120 0.000 1.136 140 L CA 0.227 55.006 54.840 -0.101 0.000 0.959 140 L CB 0.372 42.355 42.059 -0.127 0.000 1.370 140 L HN 0.187 nan 8.230 nan 0.000 0.552 141 V N 0.195 120.047 119.914 -0.103 0.000 2.453 141 V HA -0.171 3.949 4.120 0.000 0.000 0.252 141 V C 0.977 176.980 176.094 -0.151 0.000 1.068 141 V CA 1.097 63.319 62.300 -0.128 0.000 1.070 141 V CB -0.284 31.481 31.823 -0.096 0.000 0.664 141 V HN 0.068 nan 8.190 nan 0.000 0.461 142 V N 0.641 120.478 119.914 -0.128 0.000 2.555 142 V HA 0.361 4.481 4.120 0.000 0.000 0.302 142 V C -0.112 175.877 176.094 -0.175 0.000 1.038 142 V CA -0.828 61.389 62.300 -0.140 0.000 0.887 142 V CB 1.829 33.597 31.823 -0.090 0.000 0.991 142 V HN 0.389 nan 8.190 nan 0.000 0.434 143 N N 4.441 122.979 118.700 -0.270 0.000 2.402 143 N HA 0.152 4.892 4.740 0.000 0.000 0.252 143 N C 1.194 176.504 175.510 -0.333 0.000 1.118 143 N CA -0.204 52.613 53.050 -0.388 0.000 0.945 143 N CB 0.859 38.881 38.487 -0.776 0.000 1.147 143 N HN 0.761 nan 8.380 nan 0.000 0.495 144 I N 1.349 121.755 120.570 -0.272 0.000 2.361 144 I HA -0.174 3.996 4.170 0.000 0.000 0.251 144 I C 1.552 177.550 176.117 -0.199 0.000 1.133 144 I CA 1.406 62.586 61.300 -0.200 0.000 1.413 144 I CB -0.858 37.030 38.000 -0.186 0.000 1.073 144 I HN 0.401 nan 8.210 nan 0.000 0.424 145 T N -2.556 111.768 114.554 -0.383 0.000 3.098 145 T HA -0.104 4.246 4.350 0.000 0.000 0.266 145 T C 1.387 176.100 174.700 0.021 0.000 1.145 145 T CA 0.992 62.921 62.100 -0.285 0.000 1.092 145 T CB -1.048 67.508 68.868 -0.521 0.000 0.908 145 T HN 0.612 nan 8.240 nan 0.000 0.526 146 H N -0.499 118.499 119.070 -0.120 0.000 2.526 146 H HA 0.174 4.730 4.556 0.000 0.000 0.274 146 H C 0.051 175.365 175.328 -0.023 0.000 0.999 146 H CA -0.430 55.578 56.048 -0.067 0.000 1.157 146 H CB 0.175 29.894 29.762 -0.071 0.000 1.407 146 H HN 0.524 nan 8.280 nan 0.000 0.568 147 H N 0.764 119.850 119.070 0.026 0.000 2.604 147 H HA 0.021 4.577 4.556 0.000 0.000 0.306 147 H C 1.211 176.534 175.328 -0.007 0.000 1.075 147 H CA -0.135 55.912 56.048 -0.002 0.000 1.357 147 H CB 0.684 30.431 29.762 -0.024 0.000 1.426 147 H HN 0.179 nan 8.280 nan 0.000 0.470 148 E N 2.828 122.866 120.200 -0.271 0.000 2.689 148 E HA -0.348 4.002 4.350 0.000 0.000 0.247 148 E C 0.896 177.502 176.600 0.009 0.000 1.031 148 E CA 2.626 58.911 56.400 -0.192 0.000 1.400 148 E CB -0.180 29.298 29.700 -0.370 0.000 1.296 148 E HN 0.764 nan 8.360 nan 0.000 0.475 149 L N 0.439 121.792 121.223 0.217 0.000 2.612 149 L HA 0.100 4.440 4.340 0.000 0.000 0.230 149 L C -0.265 176.702 176.870 0.161 0.000 1.140 149 L CA -0.365 54.597 54.840 0.203 0.000 0.896 149 L CB 0.734 42.934 42.059 0.235 0.000 1.065 149 L HN -0.047 nan 8.230 nan 0.000 0.447 150 V N 1.410 121.420 119.914 0.160 0.000 2.318 150 V HA 0.302 4.422 4.120 0.000 0.000 0.271 150 V C -1.851 174.312 176.094 0.115 0.000 1.030 150 V CA -1.489 60.880 62.300 0.115 0.000 0.844 150 V CB 0.682 32.536 31.823 0.052 0.000 1.015 150 V HN 0.038 nan 8.190 nan 0.000 0.460 151 P HA 0.261 nan 4.420 nan 0.000 0.277 151 P C -0.557 176.851 177.300 0.181 0.000 1.271 151 P CA -0.842 62.316 63.100 0.097 0.000 0.795 151 P CB 0.927 32.639 31.700 0.020 0.000 1.101 152 K N 1.022 121.482 120.400 0.101 0.000 2.338 152 K HA 0.113 4.433 4.320 0.000 0.000 0.290 152 K C -0.647 176.044 176.600 0.151 0.000 1.069 152 K CA -0.235 56.129 56.287 0.129 0.000 0.941 152 K CB -0.302 32.229 32.500 0.051 0.000 1.023 152 K HN 0.465 nan 8.250 nan 0.000 0.477 153 H N 3.911 122.985 119.070 0.007 0.000 2.552 153 H HA 0.282 4.838 4.556 0.000 0.000 0.311 153 H C -0.427 174.927 175.328 0.044 0.000 1.071 153 H CA -0.476 55.582 56.048 0.018 0.000 1.307 153 H CB 0.461 30.242 29.762 0.032 0.000 1.416 153 H HN 0.413 nan 8.280 nan 0.000 0.464 154 I N 2.578 123.229 120.570 0.136 0.000 2.354 154 I HA 0.248 4.418 4.170 0.000 0.000 0.292 154 I C 0.513 176.721 176.117 0.152 0.000 0.989 154 I CA -0.687 60.693 61.300 0.133 0.000 1.188 154 I CB 1.156 39.219 38.000 0.105 0.000 1.342 154 I HN 0.388 nan 8.210 nan 0.000 0.457 155 R N 6.615 127.207 120.500 0.153 0.000 2.401 155 R HA 0.346 4.686 4.340 0.000 0.000 0.299 155 R C -0.900 175.572 176.300 0.287 0.000 1.064 155 R CA -0.280 55.912 56.100 0.154 0.000 1.000 155 R CB 0.437 30.744 30.300 0.011 0.000 0.973 155 R HN 0.602 nan 8.270 nan 0.000 0.438 156 L N 3.825 125.205 121.223 0.263 0.000 2.371 156 L HA 0.191 4.531 4.340 0.000 0.000 0.272 156 L C 0.800 177.893 176.870 0.372 0.000 1.124 156 L CA -0.430 54.572 54.840 0.270 0.000 0.816 156 L CB 1.471 43.641 42.059 0.185 0.000 1.129 156 L HN 0.823 nan 8.230 nan 0.000 0.448 157 S N 0.411 116.251 115.700 0.233 0.000 2.589 157 S HA -0.004 4.466 4.470 0.000 0.000 0.265 157 S C 1.202 175.868 174.600 0.110 0.000 1.342 157 S CA -0.113 58.161 58.200 0.123 0.000 1.005 157 S CB 1.280 64.305 63.200 -0.292 0.000 0.909 157 S HN 0.751 nan 8.310 nan 0.000 0.555 158 S N -0.273 115.488 115.700 0.101 0.000 2.474 158 S HA -0.139 4.331 4.470 0.000 0.000 0.235 158 S C 1.305 175.918 174.600 0.023 0.000 0.997 158 S CA 1.070 59.309 58.200 0.065 0.000 0.949 158 S CB -0.570 62.670 63.200 0.065 0.000 0.766 158 S HN 0.809 nan 8.310 nan 0.000 0.517 159 D N 1.563 121.959 120.400 -0.006 0.000 2.091 159 D HA -0.090 4.550 4.640 0.000 0.000 0.199 159 D C 1.854 178.143 176.300 -0.018 0.000 0.980 159 D CA 1.232 55.218 54.000 -0.023 0.000 0.831 159 D CB -0.219 40.550 40.800 -0.052 0.000 0.987 159 D HN 0.636 nan 8.370 nan 0.000 0.460 160 E N 0.555 120.744 120.200 -0.017 0.000 2.153 160 E HA -0.174 4.176 4.350 0.000 0.000 0.194 160 E C 2.126 178.731 176.600 0.008 0.000 0.988 160 E CA 0.660 57.062 56.400 0.002 0.000 0.811 160 E CB 0.087 29.801 29.700 0.025 0.000 0.746 160 E HN 0.220 nan 8.360 nan 0.000 0.466 161 K N 1.157 121.568 120.400 0.020 0.000 1.985 161 K HA -0.157 4.163 4.320 0.000 0.000 0.210 161 K C 2.210 178.804 176.600 -0.011 0.000 1.047 161 K CA 1.112 57.404 56.287 0.009 0.000 0.932 161 K CB 0.027 32.547 32.500 0.034 0.000 0.716 161 K HN -0.048 nan 8.250 nan 0.000 0.439 162 R N 0.488 120.986 120.500 -0.004 0.000 2.113 162 R HA -0.221 4.119 4.340 0.000 0.000 0.244 162 R C 2.359 178.647 176.300 -0.019 0.000 1.142 162 R CA 2.150 58.244 56.100 -0.010 0.000 0.953 162 R CB -0.280 30.016 30.300 -0.008 0.000 0.860 162 R HN 0.302 nan 8.270 nan 0.000 0.438 163 E N 0.690 120.876 120.200 -0.023 0.000 2.150 163 E HA -0.176 4.174 4.350 0.000 0.000 0.193 163 E C 1.798 178.372 176.600 -0.043 0.000 0.985 163 E CA 0.799 57.179 56.400 -0.033 0.000 0.814 163 E CB -0.137 29.545 29.700 -0.030 0.000 0.752 163 E HN 0.201 nan 8.360 nan 0.000 0.466 164 L N 0.011 121.207 121.223 -0.046 0.000 2.017 164 L HA -0.089 4.251 4.340 0.000 0.000 0.208 164 L C 2.119 178.984 176.870 -0.009 0.000 1.073 164 L CA 1.636 56.440 54.840 -0.061 0.000 0.745 164 L CB -0.363 41.580 42.059 -0.193 0.000 0.894 164 L HN 0.255 nan 8.230 nan 0.000 0.432 165 L N -0.340 120.868 121.223 -0.025 0.000 2.093 165 L HA -0.220 4.120 4.340 0.000 0.000 0.208 165 L C 2.651 179.527 176.870 0.009 0.000 1.085 165 L CA 1.734 56.573 54.840 -0.001 0.000 0.755 165 L CB -0.678 41.375 42.059 -0.010 0.000 0.904 165 L HN 0.347 nan 8.230 nan 0.000 0.435 166 K N 0.356 120.748 120.400 -0.014 0.000 2.026 166 K HA -0.159 4.161 4.320 0.000 0.000 0.208 166 K C 2.244 178.818 176.600 -0.043 0.000 1.048 166 K CA 1.309 57.582 56.287 -0.023 0.000 0.929 166 K CB 0.061 32.543 32.500 -0.031 0.000 0.713 166 K HN 0.229 nan 8.250 nan 0.000 0.439 167 R N -0.929 119.518 120.500 -0.088 0.000 2.173 167 R HA -0.027 4.313 4.340 0.000 0.000 0.208 167 R C 1.681 177.826 176.300 -0.259 0.000 1.035 167 R CA 0.791 56.781 56.100 -0.184 0.000 1.004 167 R CB -0.127 30.024 30.300 -0.247 0.000 0.917 167 R HN 0.309 nan 8.270 nan 0.000 0.462 168 Y N 1.322 121.593 120.300 -0.048 0.000 2.529 168 Y HA 0.118 4.668 4.550 0.000 0.000 0.290 168 Y C 0.140 176.024 175.900 -0.027 0.000 1.177 168 Y CA -0.164 57.915 58.100 -0.035 0.000 1.305 168 Y CB -0.098 38.332 38.460 -0.050 0.000 1.047 168 Y HN -0.091 nan 8.280 nan 0.000 0.522 169 R N 0.427 120.969 120.500 0.070 0.000 3.188 169 R HA -0.202 4.138 4.340 0.000 0.000 0.247 169 R C -1.155 175.176 176.300 0.052 0.000 0.918 169 R CA 0.257 56.382 56.100 0.042 0.000 0.629 169 R CB -2.574 27.743 30.300 0.028 0.000 1.087 169 R HN 0.331 nan 8.270 nan 0.000 0.462 170 L N 0.742 121.997 121.223 0.053 0.000 2.334 170 L HA 0.432 4.772 4.340 0.000 0.000 0.273 170 L C 0.495 177.375 176.870 0.017 0.000 1.013 170 L CA -1.070 53.791 54.840 0.035 0.000 0.816 170 L CB 1.763 43.839 42.059 0.028 0.000 1.278 170 L HN 0.101 nan 8.230 nan 0.000 0.431 171 K N 1.017 121.424 120.400 0.012 0.000 2.185 171 K HA 0.158 4.478 4.320 0.000 0.000 0.271 171 K C 0.658 177.260 176.600 0.004 0.000 1.013 171 K CA -0.470 55.822 56.287 0.008 0.000 0.943 171 K CB 1.228 33.733 32.500 0.008 0.000 0.998 171 K HN 0.469 nan 8.250 nan 0.000 0.468 172 E N 0.669 120.871 120.200 0.003 0.000 2.136 172 E HA -0.276 4.074 4.350 0.000 0.000 0.202 172 E C 1.595 178.199 176.600 0.005 0.000 1.019 172 E CA 2.029 58.431 56.400 0.003 0.000 0.819 172 E CB -0.037 29.668 29.700 0.008 0.000 0.739 172 E HN 0.661 nan 8.360 nan 0.000 0.458 173 S N -0.028 115.676 115.700 0.007 0.000 2.595 173 S HA -0.119 4.351 4.470 0.000 0.000 0.235 173 S C 1.460 176.064 174.600 0.006 0.000 0.974 173 S CA 0.709 58.914 58.200 0.008 0.000 0.942 173 S CB 0.047 63.252 63.200 0.008 0.000 0.766 173 S HN 0.245 nan 8.310 nan 0.000 0.536 174 Q N 0.015 119.817 119.800 0.003 0.000 2.281 174 Q HA 0.406 4.746 4.340 0.000 0.000 0.215 174 Q C -0.113 175.883 176.000 -0.006 0.000 0.867 174 Q CA -0.202 55.602 55.803 0.000 0.000 0.940 174 Q CB 0.324 29.063 28.738 0.001 0.000 1.111 174 Q HN 0.521 nan 8.270 nan 0.000 0.513 175 L N 2.232 123.451 121.223 -0.007 0.000 2.452 175 L HA 0.208 4.548 4.340 0.000 0.000 0.267 175 L C -2.049 174.828 176.870 0.012 0.000 1.188 175 L CA -1.980 52.856 54.840 -0.006 0.000 0.821 175 L CB -0.035 42.022 42.059 -0.004 0.000 1.102 175 L HN -0.132 nan 8.230 nan 0.000 0.470 176 P HA 0.110 nan 4.420 nan 0.000 0.267 176 P C -1.034 176.287 177.300 0.034 0.000 1.200 176 P CA -0.027 63.089 63.100 0.028 0.000 0.772 176 P CB 0.462 32.182 31.700 0.033 0.000 0.855 177 R N 1.990 122.509 120.500 0.032 0.000 2.643 177 R HA 0.712 5.052 4.340 0.000 0.000 0.272 177 R C -0.316 176.010 176.300 0.042 0.000 0.995 177 R CA -0.977 55.144 56.100 0.035 0.000 1.032 177 R CB 1.467 31.783 30.300 0.028 0.000 1.126 177 R HN 0.477 nan 8.270 nan 0.000 0.505 178 I N 1.480 122.079 120.570 0.050 0.000 2.499 178 I HA 0.118 4.288 4.170 0.000 0.000 0.288 178 I C -0.399 175.746 176.117 0.046 0.000 1.048 178 I CA -0.803 60.532 61.300 0.058 0.000 1.062 178 I CB 1.961 40.013 38.000 0.087 0.000 1.238 178 I HN 0.445 nan 8.210 nan 0.000 0.426 179 Q N 6.408 126.231 119.800 0.038 0.000 2.337 179 Q HA 0.043 4.383 4.340 0.000 0.000 0.270 179 Q C 0.816 176.832 176.000 0.027 0.000 1.002 179 Q CA 0.015 55.834 55.803 0.027 0.000 0.888 179 Q CB 0.998 29.748 28.738 0.020 0.000 1.222 179 Q HN 0.682 nan 8.270 nan 0.000 0.400 180 R N 2.203 122.715 120.500 0.020 0.000 2.154 180 R HA -0.195 4.145 4.340 0.000 0.000 0.248 180 R C 1.169 177.474 176.300 0.008 0.000 1.155 180 R CA 1.842 57.952 56.100 0.016 0.000 0.979 180 R CB -0.011 30.294 30.300 0.009 0.000 0.869 180 R HN 0.679 nan 8.270 nan 0.000 0.452 181 A N 0.388 123.210 122.820 0.003 0.000 2.423 181 A HA 0.051 4.371 4.320 0.000 0.000 0.246 181 A C -0.208 177.377 177.584 0.002 0.000 1.278 181 A CA -0.352 51.681 52.037 -0.007 0.000 0.903 181 A CB -0.061 18.931 19.000 -0.015 0.000 0.997 181 A HN 0.369 nan 8.150 nan 0.000 0.510 182 D N 0.802 121.211 120.400 0.014 0.000 2.458 182 D HA 0.051 4.691 4.640 0.000 0.000 0.243 182 D C -1.584 174.725 176.300 0.015 0.000 1.146 182 D CA -1.223 52.787 54.000 0.017 0.000 0.877 182 D CB 1.189 42.008 40.800 0.032 0.000 1.176 182 D HN -0.012 nan 8.370 nan 0.000 0.461 183 P HA -0.187 nan 4.420 nan 0.000 0.218 183 P C 1.429 178.740 177.300 0.018 0.000 1.152 183 P CA 0.779 63.888 63.100 0.015 0.000 0.857 183 P CB 0.306 31.993 31.700 -0.022 0.000 0.787 184 V N -0.734 119.151 119.914 -0.048 0.000 2.591 184 V HA -0.112 4.008 4.120 0.000 0.000 0.249 184 V C 2.412 178.506 176.094 -0.001 0.000 1.053 184 V CA 1.771 63.996 62.300 -0.125 0.000 1.068 184 V CB -1.608 29.942 31.823 -0.455 0.000 0.689 184 V HN 0.093 nan 8.190 nan 0.000 0.462 185 A N 0.177 123.018 122.820 0.034 0.000 1.902 185 A HA -0.129 4.191 4.320 0.000 0.000 0.217 185 A C 2.206 179.843 177.584 0.087 0.000 1.181 185 A CA 1.618 53.695 52.037 0.066 0.000 0.623 185 A CB -0.509 18.524 19.000 0.056 0.000 0.818 185 A HN 0.486 nan 8.150 nan 0.000 0.443 186 L N -2.179 119.100 121.223 0.092 0.000 2.083 186 L HA -0.199 4.141 4.340 0.000 0.000 0.209 186 L C 2.587 179.617 176.870 0.267 0.000 1.083 186 L CA 1.831 56.741 54.840 0.116 0.000 0.752 186 L CB -0.597 41.501 42.059 0.065 0.000 0.899 186 L HN 0.632 nan 8.230 nan 0.000 0.433 187 Y N 0.647 121.014 120.300 0.112 0.000 2.200 187 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 187 Y C 2.206 178.129 175.900 0.038 0.000 1.137 187 Y CA 1.443 59.589 58.100 0.076 0.000 1.163 187 Y CB 0.017 38.462 38.460 -0.025 0.000 0.988 187 Y HN 0.005 nan 8.280 nan 0.000 0.518 188 L N -0.192 121.142 121.223 0.185 0.000 2.554 188 L HA 0.171 4.511 4.340 0.000 0.000 0.226 188 L C 1.572 178.460 176.870 0.029 0.000 1.137 188 L CA 0.660 55.542 54.840 0.070 0.000 0.863 188 L CB -0.701 41.424 42.059 0.111 0.000 0.985 188 L HN 0.497 nan 8.230 nan 0.000 0.451 189 G N 0.878 109.713 108.800 0.058 0.000 2.198 189 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 189 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 189 G C -0.013 174.906 174.900 0.031 0.000 1.042 189 G CA -0.367 44.761 45.100 0.047 0.000 0.791 189 G HN 0.136 nan 8.290 nan 0.000 0.502 190 L N 0.251 121.497 121.223 0.040 0.000 2.540 190 L HA 0.253 4.593 4.340 0.000 0.000 0.276 190 L C 1.179 178.067 176.870 0.029 0.000 1.212 190 L CA 1.071 55.932 54.840 0.036 0.000 0.893 190 L CB 0.419 42.510 42.059 0.053 0.000 1.138 190 L HN 0.258 nan 8.230 nan 0.000 0.491 191 K N 3.691 124.107 120.400 0.027 0.000 2.095 191 K HA 0.367 4.687 4.320 0.000 0.000 0.252 191 K C -0.093 176.525 176.600 0.030 0.000 0.977 191 K CA -1.074 55.229 56.287 0.026 0.000 0.900 191 K CB 1.123 33.639 32.500 0.025 0.000 1.060 191 K HN 0.457 nan 8.250 nan 0.000 0.449 192 R N 0.518 121.034 120.500 0.026 0.000 2.537 192 R HA -0.074 4.266 4.340 0.000 0.000 0.281 192 R C 0.550 176.868 176.300 0.031 0.000 0.988 192 R CA 1.695 57.811 56.100 0.026 0.000 1.077 192 R CB -0.238 30.074 30.300 0.020 0.000 0.932 192 R HN 0.944 nan 8.270 nan 0.000 0.409 193 G N 2.824 111.644 108.800 0.033 0.000 2.234 193 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 193 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 193 G C -0.110 174.818 174.900 0.046 0.000 0.997 193 G CA 0.193 45.314 45.100 0.036 0.000 0.623 193 G HN 0.654 nan 8.290 nan 0.000 0.514 194 E N -0.017 120.215 120.200 0.053 0.000 2.373 194 E HA 0.510 4.860 4.350 0.000 0.000 0.263 194 E C -0.142 176.506 176.600 0.079 0.000 1.073 194 E CA -0.335 56.106 56.400 0.070 0.000 0.894 194 E CB 1.963 31.703 29.700 0.067 0.000 1.008 194 E HN 0.125 nan 8.360 nan 0.000 0.420 195 V N 2.785 122.758 119.914 0.099 0.000 2.513 195 V HA 0.257 4.377 4.120 0.000 0.000 0.299 195 V C -0.205 175.978 176.094 0.148 0.000 1.035 195 V CA -0.772 61.598 62.300 0.116 0.000 0.889 195 V CB 1.641 33.526 31.823 0.103 0.000 0.988 195 V HN 0.454 nan 8.190 nan 0.000 0.440 196 V N 1.789 121.794 119.914 0.151 0.000 2.532 196 V HA 0.594 4.714 4.120 0.000 0.000 0.295 196 V C -0.183 175.988 176.094 0.129 0.000 1.041 196 V CA -1.059 61.326 62.300 0.142 0.000 0.926 196 V CB 1.371 33.279 31.823 0.141 0.000 0.992 196 V HN 0.831 nan 8.190 nan 0.000 0.457 197 K N 3.510 123.958 120.400 0.081 0.000 2.248 197 K HA 0.613 4.933 4.320 0.000 0.000 0.281 197 K C -1.183 175.282 176.600 -0.226 0.000 1.054 197 K CA -0.563 55.646 56.287 -0.131 0.000 0.903 197 K CB 0.885 33.363 32.500 -0.037 0.000 1.077 197 K HN 0.770 nan 8.250 nan 0.000 0.474 198 I N 6.229 126.562 120.570 -0.396 0.000 2.339 198 I HA 0.289 4.459 4.170 0.000 0.000 0.290 198 I C -0.303 175.618 176.117 -0.327 0.000 0.994 198 I CA -0.555 60.514 61.300 -0.385 0.000 1.191 198 I CB 1.428 39.148 38.000 -0.466 0.000 1.343 198 I HN 0.445 nan 8.210 nan 0.000 0.458 199 I N 7.325 127.772 120.570 -0.205 0.000 2.359 199 I HA 0.399 4.569 4.170 0.000 0.000 0.284 199 I C -0.119 175.948 176.117 -0.084 0.000 1.018 199 I CA -0.541 60.668 61.300 -0.151 0.000 1.173 199 I CB 0.584 38.528 38.000 -0.093 0.000 1.326 199 I HN 0.598 nan 8.210 nan 0.000 0.462 200 R N 6.028 126.495 120.500 -0.054 0.000 2.778 200 R HA 0.578 4.918 4.340 0.000 0.000 0.277 200 R C -0.778 175.543 176.300 0.036 0.000 0.977 200 R CA -1.165 54.938 56.100 0.004 0.000 0.950 200 R CB 1.513 31.828 30.300 0.025 0.000 1.165 200 R HN 0.350 nan 8.270 nan 0.000 0.474 201 K N 0.822 121.238 120.400 0.027 0.000 2.202 201 K HA 0.267 4.587 4.320 0.000 0.000 0.264 201 K C -0.740 175.882 176.600 0.035 0.000 1.010 201 K CA -0.419 55.885 56.287 0.027 0.000 0.940 201 K CB 1.593 34.101 32.500 0.012 0.000 0.983 201 K HN 0.635 nan 8.250 nan 0.000 0.475 202 S N 0.391 116.110 115.700 0.031 0.000 2.575 202 S HA 0.083 4.553 4.470 0.000 0.000 0.278 202 S C 0.506 175.104 174.600 -0.003 0.000 1.139 202 S CA -0.618 57.591 58.200 0.015 0.000 0.954 202 S CB 1.407 64.622 63.200 0.025 0.000 1.054 202 S HN 0.763 nan 8.310 nan 0.000 0.483 203 E N 2.576 122.767 120.200 -0.016 0.000 2.409 203 E HA -0.106 4.244 4.350 0.000 0.000 0.198 203 E C 1.219 177.807 176.600 -0.021 0.000 1.024 203 E CA 1.573 57.964 56.400 -0.016 0.000 0.861 203 E CB -0.344 29.345 29.700 -0.019 0.000 0.788 203 E HN 0.736 nan 8.360 nan 0.000 0.521 204 T N -1.498 113.036 114.554 -0.033 0.000 3.033 204 T HA 0.026 4.376 4.350 0.000 0.000 0.248 204 T C 1.950 176.638 174.700 -0.019 0.000 1.040 204 T CA 0.700 62.780 62.100 -0.034 0.000 1.133 204 T CB 0.098 68.932 68.868 -0.056 0.000 0.895 204 T HN 0.190 nan 8.240 nan 0.000 0.465 205 S N -0.793 114.900 115.700 -0.010 0.000 2.780 205 S HA 0.573 5.043 4.470 0.000 0.000 0.248 205 S C 1.802 176.418 174.600 0.027 0.000 1.036 205 S CA 0.591 58.798 58.200 0.013 0.000 1.061 205 S CB 0.062 63.278 63.200 0.028 0.000 1.037 205 S HN 1.156 nan 8.310 nan 0.000 0.584 206 G N 2.068 110.880 108.800 0.021 0.000 3.078 206 G HA2 -0.321 3.639 3.960 0.000 0.000 0.227 206 G HA3 -0.321 3.639 3.960 0.000 0.000 0.227 206 G C 0.121 175.043 174.900 0.037 0.000 1.306 206 G CA 0.358 45.472 45.100 0.023 0.000 0.841 206 G HN 0.739 nan 8.290 nan 0.000 0.530 207 R N -0.475 120.059 120.500 0.056 0.000 2.532 207 R HA 0.597 4.937 4.340 0.000 0.000 0.297 207 R C -1.921 174.457 176.300 0.130 0.000 0.984 207 R CA -0.757 55.382 56.100 0.065 0.000 0.884 207 R CB 1.474 31.795 30.300 0.035 0.000 1.182 207 R HN 0.415 nan 8.270 nan 0.000 0.442 208 Y N 2.098 122.378 120.300 -0.034 0.000 2.421 208 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 208 Y C -1.670 174.181 175.900 -0.083 0.000 0.996 208 Y CA -0.681 57.394 58.100 -0.043 0.000 1.046 208 Y CB 2.090 40.527 38.460 -0.039 0.000 1.226 208 Y HN 0.681 nan 8.280 nan 0.000 0.445 209 A N 4.393 126.799 122.820 -0.689 0.000 2.303 209 A HA 0.716 5.036 4.320 0.000 0.000 0.320 209 A C -0.721 176.191 177.584 -1.120 0.000 1.192 209 A CA -0.259 51.332 52.037 -0.742 0.000 0.821 209 A CB 1.175 19.897 19.000 -0.464 0.000 1.188 209 A HN 0.733 nan 8.150 nan 0.000 0.492 210 S N 1.155 116.279 115.700 -0.962 0.000 2.798 210 S HA 0.916 5.386 4.470 0.000 0.000 0.312 210 S C -1.369 172.756 174.600 -0.790 0.000 1.122 210 S CA -0.381 57.401 58.200 -0.698 0.000 0.949 210 S CB 0.753 63.755 63.200 -0.330 0.000 1.235 210 S HN 0.566 nan 8.310 nan 0.000 0.552 211 Y N 0.021 120.223 120.300 -0.164 0.000 2.513 211 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 211 Y C -0.077 175.782 175.900 -0.068 0.000 1.055 211 Y CA -0.901 57.135 58.100 -0.107 0.000 1.020 211 Y CB 1.713 40.120 38.460 -0.089 0.000 1.301 211 Y HN 0.518 nan 8.280 nan 0.000 0.453 212 R N 2.632 123.200 120.500 0.113 0.000 2.686 212 R HA 0.657 4.997 4.340 0.000 0.000 0.286 212 R C -1.456 174.901 176.300 0.094 0.000 0.969 212 R CA -0.962 55.188 56.100 0.083 0.000 0.898 212 R CB 3.079 33.412 30.300 0.054 0.000 1.183 212 R HN 0.723 nan 8.270 nan 0.000 0.456 213 I N 1.538 122.151 120.570 0.070 0.000 2.412 213 I HA 0.230 4.400 4.170 0.000 0.000 0.296 213 I C -0.296 175.854 176.117 0.055 0.000 0.987 213 I CA -0.757 60.580 61.300 0.061 0.000 1.180 213 I CB 1.327 39.353 38.000 0.042 0.000 1.340 213 I HN 0.698 nan 8.210 nan 0.000 0.455 214 C N 8.945 128.278 119.300 0.056 0.000 2.576 214 C HA 0.343 4.803 4.460 0.000 0.000 0.401 214 C C 0.569 175.581 174.990 0.037 0.000 1.314 214 C CA -0.603 58.445 59.018 0.049 0.000 1.855 214 C CB -0.320 27.451 27.740 0.051 0.000 2.537 214 C HN 0.715 nan 8.230 nan 0.000 0.578 215 M N 0.000 119.619 119.600 0.032 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.314 55.300 0.024 0.000 0.988 215 M CB 0.000 32.613 32.600 0.021 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411