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 1eum_1_E DATA FIRST_RESID 2 DATA SEQUENCE LKPEMIEKLN EQMNLELYSS LLYQQMSAWC SYHTFEGAAA FLRRHAQEEM DATA SEQUENCE THMQRLFDYL TDTGNLPRIN TVESPFAEYS SLDELFQETY KHEQLITQKI DATA SEQUENCE NELAHAAMTN QDYPTFNFLQ WYVSEQHEEE KLFKSIIDKL SLAGKSGEGL DATA SEQUENCE YFIDKELSTL D 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.850 176.870 -0.034 0.000 1.165 2 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 2 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 3 K N 4.112 124.498 120.400 -0.022 0.000 2.326 3 K HA 0.263 4.585 4.320 0.002 0.000 0.275 3 K C -1.674 174.912 176.600 -0.023 0.000 1.018 3 K CA -1.424 54.849 56.287 -0.023 0.000 0.962 3 K CB 0.718 33.205 32.500 -0.022 0.000 0.953 3 K HN 0.292 nan 8.250 nan 0.000 0.475 4 P HA -0.252 nan 4.420 nan 0.000 0.217 4 P C 1.045 178.334 177.300 -0.018 0.000 1.151 4 P CA 1.324 64.410 63.100 -0.023 0.000 0.849 4 P CB 0.219 31.906 31.700 -0.021 0.000 0.787 5 E N -1.095 119.096 120.200 -0.016 0.000 2.072 5 E HA -0.165 4.187 4.350 0.002 0.000 0.191 5 E C 1.782 178.378 176.600 -0.007 0.000 0.985 5 E CA 1.159 57.552 56.400 -0.012 0.000 0.801 5 E CB -0.261 29.430 29.700 -0.015 0.000 0.750 5 E HN 0.030 nan 8.360 nan 0.000 0.452 6 M N 0.466 120.063 119.600 -0.005 0.000 2.132 6 M HA -0.103 4.378 4.480 0.002 0.000 0.263 6 M C 2.367 178.675 176.300 0.013 0.000 1.065 6 M CA 1.083 56.389 55.300 0.010 0.000 1.122 6 M CB -0.751 31.861 32.600 0.020 0.000 1.365 6 M HN 0.210 nan 8.290 nan 0.000 0.411 7 I N -0.054 120.513 120.570 -0.005 0.000 2.208 7 I HA -0.296 3.876 4.170 0.002 0.000 0.245 7 I C 2.485 178.596 176.117 -0.011 0.000 1.097 7 I CA 1.338 62.627 61.300 -0.018 0.000 1.363 7 I CB -0.376 37.601 38.000 -0.039 0.000 1.051 7 I HN 0.255 nan 8.210 nan 0.000 0.413 8 E N 1.504 121.698 120.200 -0.009 0.000 2.051 8 E HA -0.213 4.138 4.350 0.002 0.000 0.192 8 E C 2.078 178.679 176.600 0.002 0.000 0.991 8 E CA 1.630 58.026 56.400 -0.006 0.000 0.799 8 E CB -0.048 29.648 29.700 -0.007 0.000 0.748 8 E HN 0.263 nan 8.360 nan 0.000 0.449 9 K N -0.234 120.169 120.400 0.005 0.000 2.148 9 K HA -0.055 4.266 4.320 0.002 0.000 0.204 9 K C 2.227 178.835 176.600 0.014 0.000 1.050 9 K CA 1.036 57.328 56.287 0.009 0.000 0.942 9 K CB -0.128 32.378 32.500 0.010 0.000 0.724 9 K HN 0.205 nan 8.250 nan 0.000 0.446 10 L N 0.606 121.844 121.223 0.024 0.000 2.109 10 L HA -0.170 4.171 4.340 0.002 0.000 0.207 10 L C 2.118 179.009 176.870 0.035 0.000 1.086 10 L CA 0.995 55.859 54.840 0.039 0.000 0.760 10 L CB -0.344 41.756 42.059 0.068 0.000 0.910 10 L HN 0.215 nan 8.230 nan 0.000 0.437 11 N N 0.041 118.753 118.700 0.020 0.000 2.188 11 N HA -0.195 4.546 4.740 0.002 0.000 0.184 11 N C 1.747 177.278 175.510 0.035 0.000 1.018 11 N CA 1.081 54.144 53.050 0.022 0.000 0.858 11 N CB 0.155 38.644 38.487 0.003 0.000 0.989 11 N HN 0.236 nan 8.380 nan 0.000 0.426 12 E N -0.503 119.711 120.200 0.023 0.000 2.077 12 E HA -0.237 4.114 4.350 0.002 0.000 0.193 12 E C 1.758 178.377 176.600 0.031 0.000 0.989 12 E CA 0.859 57.272 56.400 0.022 0.000 0.800 12 E CB -0.034 29.671 29.700 0.008 0.000 0.746 12 E HN 0.315 nan 8.360 nan 0.000 0.452 13 Q N 0.684 120.499 119.800 0.025 0.000 2.084 13 Q HA -0.155 4.187 4.340 0.002 0.000 0.202 13 Q C 1.989 178.027 176.000 0.062 0.000 0.978 13 Q CA 1.532 57.347 55.803 0.021 0.000 0.844 13 Q CB -0.183 28.540 28.738 -0.026 0.000 0.898 13 Q HN 0.300 nan 8.270 nan 0.000 0.426 14 M N -0.424 119.227 119.600 0.086 0.000 2.117 14 M HA -0.198 4.283 4.480 0.002 0.000 0.262 14 M C 1.245 177.631 176.300 0.143 0.000 1.065 14 M CA 1.739 57.125 55.300 0.143 0.000 1.114 14 M CB -0.166 32.534 32.600 0.167 0.000 1.361 14 M HN 0.244 nan 8.290 nan 0.000 0.408 15 N N 0.671 119.438 118.700 0.112 0.000 2.270 15 N HA -0.124 4.617 4.740 0.002 0.000 0.181 15 N C 1.727 177.313 175.510 0.128 0.000 1.016 15 N CA 1.165 54.282 53.050 0.111 0.000 0.870 15 N CB -0.304 38.229 38.487 0.078 0.000 0.979 15 N HN 0.337 nan 8.380 nan 0.000 0.431 16 L N 2.231 123.521 121.223 0.111 0.000 2.093 16 L HA -0.060 4.282 4.340 0.002 0.000 0.208 16 L C 2.000 178.980 176.870 0.184 0.000 1.085 16 L CA 1.685 56.610 54.840 0.141 0.000 0.755 16 L CB -0.452 41.655 42.059 0.081 0.000 0.904 16 L HN -0.023 nan 8.230 nan 0.000 0.435 17 E N -0.346 119.947 120.200 0.155 0.000 2.110 17 E HA -0.213 4.138 4.350 0.002 0.000 0.193 17 E C 2.154 178.823 176.600 0.116 0.000 0.988 17 E CA 1.405 57.902 56.400 0.162 0.000 0.804 17 E CB -0.489 29.344 29.700 0.222 0.000 0.745 17 E HN 0.458 nan 8.360 nan 0.000 0.458 18 L N 0.338 121.636 121.223 0.126 0.000 2.027 18 L HA -0.186 4.155 4.340 0.002 0.000 0.206 18 L C 2.388 179.294 176.870 0.060 0.000 1.074 18 L CA 1.718 56.611 54.840 0.088 0.000 0.745 18 L CB -1.006 41.116 42.059 0.105 0.000 0.898 18 L HN 0.100 nan 8.230 nan 0.000 0.433 19 Y N -0.182 120.118 120.300 -0.001 0.000 2.181 19 Y HA -0.251 4.301 4.550 0.002 0.000 0.288 19 Y C 2.532 178.362 175.900 -0.116 0.000 1.146 19 Y CA 2.018 60.099 58.100 -0.033 0.000 1.164 19 Y CB -0.339 38.118 38.460 -0.005 0.000 0.982 19 Y HN 0.280 nan 8.280 nan 0.000 0.515 20 S N -0.673 114.941 115.700 -0.144 0.000 2.368 20 S HA -0.250 4.221 4.470 0.002 0.000 0.225 20 S C 2.199 176.389 174.600 -0.683 0.000 1.030 20 S CA 1.313 59.264 58.200 -0.416 0.000 0.999 20 S CB -0.698 62.487 63.200 -0.025 0.000 0.844 20 S HN 0.606 nan 8.310 nan 0.000 0.459 21 S N 1.329 116.836 115.700 -0.323 0.000 2.356 21 S HA -0.005 4.466 4.470 0.002 0.000 0.223 21 S C 1.782 176.258 174.600 -0.208 0.000 1.032 21 S CA 0.969 59.049 58.200 -0.199 0.000 1.005 21 S CB -0.448 62.713 63.200 -0.065 0.000 0.867 21 S HN 0.463 nan 8.310 nan 0.000 0.449 22 L N 0.842 121.919 121.223 -0.245 0.000 2.141 22 L HA -0.031 4.311 4.340 0.002 0.000 0.209 22 L C 2.495 179.200 176.870 -0.275 0.000 1.094 22 L CA 0.736 55.456 54.840 -0.200 0.000 0.763 22 L CB -0.595 41.367 42.059 -0.160 0.000 0.908 22 L HN 0.359 nan 8.230 nan 0.000 0.437 23 L N -0.820 120.075 121.223 -0.546 0.000 2.017 23 L HA -0.240 4.101 4.340 0.002 0.000 0.208 23 L C 2.518 179.272 176.870 -0.192 0.000 1.073 23 L CA 1.927 56.454 54.840 -0.523 0.000 0.745 23 L CB -0.637 40.888 42.059 -0.890 0.000 0.894 23 L HN 0.083 nan 8.230 nan 0.000 0.432 24 Y N -0.355 119.838 120.300 -0.179 0.000 2.242 24 Y HA -0.193 4.358 4.550 0.002 0.000 0.291 24 Y C 2.802 178.678 175.900 -0.040 0.000 1.137 24 Y CA 1.297 59.341 58.100 -0.092 0.000 1.181 24 Y CB -1.132 37.305 38.460 -0.038 0.000 0.989 24 Y HN 0.398 nan 8.280 nan 0.000 0.527 25 Q N 0.457 120.319 119.800 0.104 0.000 2.050 25 Q HA -0.235 4.107 4.340 0.002 0.000 0.202 25 Q C 2.303 178.360 176.000 0.094 0.000 0.980 25 Q CA 1.954 57.806 55.803 0.082 0.000 0.840 25 Q CB -0.200 28.561 28.738 0.038 0.000 0.898 25 Q HN 0.362 nan 8.270 nan 0.000 0.424 26 Q N -0.444 119.400 119.800 0.073 0.000 2.119 26 Q HA -0.061 4.281 4.340 0.002 0.000 0.201 26 Q C 1.816 177.922 176.000 0.177 0.000 0.972 26 Q CA 1.792 57.669 55.803 0.122 0.000 0.847 26 Q CB -0.100 28.696 28.738 0.096 0.000 0.903 26 Q HN 0.515 nan 8.270 nan 0.000 0.433 27 M N -0.499 119.180 119.600 0.133 0.000 2.229 27 M HA -0.126 4.355 4.480 0.002 0.000 0.264 27 M C 2.168 178.571 176.300 0.172 0.000 1.063 27 M CA 1.485 56.846 55.300 0.103 0.000 1.114 27 M CB -0.176 32.377 32.600 -0.079 0.000 1.387 27 M HN 0.354 nan 8.290 nan 0.000 0.420 28 S N 0.571 116.365 115.700 0.158 0.000 2.382 28 S HA -0.096 4.375 4.470 0.002 0.000 0.228 28 S C 2.055 176.794 174.600 0.232 0.000 1.027 28 S CA 1.048 59.357 58.200 0.181 0.000 0.991 28 S CB -0.563 62.723 63.200 0.145 0.000 0.823 28 S HN 0.441 nan 8.310 nan 0.000 0.469 29 A N 0.881 123.840 122.820 0.232 0.000 1.902 29 A HA -0.041 4.281 4.320 0.002 0.000 0.217 29 A C 1.897 179.686 177.584 0.341 0.000 1.181 29 A CA 1.354 53.535 52.037 0.240 0.000 0.623 29 A CB -1.512 17.611 19.000 0.206 0.000 0.818 29 A HN 0.813 nan 8.150 nan 0.000 0.443 30 W N 0.246 121.686 121.300 0.233 0.000 2.335 30 W HA -0.266 4.395 4.660 0.002 0.000 0.311 30 W C 2.382 179.167 176.519 0.443 0.000 1.213 30 W CA 2.084 59.645 57.345 0.360 0.000 1.274 30 W CB -0.569 29.067 29.460 0.292 0.000 1.148 30 W HN 0.385 nan 8.180 nan 0.000 0.498 31 C N -0.348 119.340 119.300 0.646 0.000 2.413 31 C HA -0.217 4.244 4.460 0.002 0.000 0.277 31 C C 2.924 178.105 174.990 0.319 0.000 1.228 31 C CA 1.723 61.075 59.018 0.557 0.000 1.731 31 C CB -1.463 26.550 27.740 0.455 0.000 2.042 31 C HN 0.379 nan 8.230 nan 0.000 0.468 32 S N -0.656 115.189 115.700 0.242 0.000 2.359 32 S HA -0.216 4.256 4.470 0.002 0.000 0.224 32 S C 1.652 176.283 174.600 0.051 0.000 1.035 32 S CA 1.632 59.913 58.200 0.135 0.000 1.018 32 S CB -0.631 62.651 63.200 0.137 0.000 0.876 32 S HN 0.692 nan 8.310 nan 0.000 0.448 33 Y N 1.788 122.047 120.300 -0.069 0.000 2.315 33 Y HA -0.151 4.400 4.550 0.002 0.000 0.288 33 Y C 1.833 177.445 175.900 -0.480 0.000 1.154 33 Y CA 1.500 59.457 58.100 -0.239 0.000 1.229 33 Y CB -0.194 38.124 38.460 -0.237 0.000 0.980 33 Y HN 0.441 nan 8.280 nan 0.000 0.540 34 H N -0.455 118.378 119.070 -0.396 0.000 2.505 34 H HA 0.163 4.720 4.556 0.002 0.000 0.289 34 H C 1.083 175.991 175.328 -0.701 0.000 1.052 34 H CA 0.932 56.625 56.048 -0.593 0.000 1.156 34 H CB -0.094 29.192 29.762 -0.794 0.000 1.507 34 H HN 0.436 nan 8.280 nan 0.000 0.548 35 T N -2.521 111.781 114.554 -0.419 0.000 5.658 35 T HA -0.223 4.128 4.350 0.002 0.000 0.271 35 T C -0.051 174.411 174.700 -0.397 0.000 2.170 35 T CA 0.602 62.453 62.100 -0.416 0.000 3.657 35 T CB -2.900 65.693 68.868 -0.459 0.000 0.929 35 T HN 0.255 nan 8.240 nan 0.000 1.134 36 F N 1.755 121.743 119.950 0.063 0.000 2.441 36 F HA 0.475 5.003 4.527 0.002 0.000 0.337 36 F C 1.506 177.366 175.800 0.100 0.000 1.182 36 F CA -1.179 56.881 58.000 0.099 0.000 1.279 36 F CB 0.617 39.719 39.000 0.170 0.000 1.614 36 F HN 0.072 nan 8.300 nan 0.000 0.574 37 E N 1.123 121.429 120.200 0.177 0.000 2.153 37 E HA -0.139 4.212 4.350 0.002 0.000 0.194 37 E C 2.292 178.980 176.600 0.148 0.000 0.988 37 E CA 0.991 57.472 56.400 0.134 0.000 0.811 37 E CB -0.270 29.473 29.700 0.071 0.000 0.746 37 E HN 0.710 nan 8.360 nan 0.000 0.466 38 G N 1.296 110.182 108.800 0.144 0.000 2.414 38 G HA2 -0.165 3.797 3.960 0.002 0.000 0.215 38 G HA3 -0.165 3.797 3.960 0.002 0.000 0.215 38 G C 1.776 176.786 174.900 0.184 0.000 1.188 38 G CA 1.240 46.410 45.100 0.116 0.000 0.783 38 G HN 0.401 nan 8.290 nan 0.000 0.537 39 A N 1.235 124.196 122.820 0.235 0.000 1.908 39 A HA 0.197 4.519 4.320 0.002 0.000 0.218 39 A C 2.812 180.601 177.584 0.342 0.000 1.181 39 A CA 2.401 54.639 52.037 0.336 0.000 0.627 39 A CB -0.830 18.398 19.000 0.380 0.000 0.818 39 A HN 0.818 nan 8.150 nan 0.000 0.445 40 A N -0.154 122.834 122.820 0.280 0.000 1.877 40 A HA 0.125 4.446 4.320 0.002 0.000 0.216 40 A C 2.523 180.224 177.584 0.195 0.000 1.186 40 A CA 2.242 54.416 52.037 0.228 0.000 0.620 40 A CB -1.055 18.068 19.000 0.205 0.000 0.822 40 A HN 1.099 nan 8.150 nan 0.000 0.443 41 A N -1.256 121.677 122.820 0.188 0.000 1.902 41 A HA -0.031 4.291 4.320 0.002 0.000 0.217 41 A C 2.060 179.756 177.584 0.186 0.000 1.181 41 A CA 1.604 53.735 52.037 0.157 0.000 0.623 41 A CB -0.721 18.360 19.000 0.134 0.000 0.818 41 A HN 0.727 nan 8.150 nan 0.000 0.443 42 F N 0.507 120.513 119.950 0.094 0.000 2.102 42 F HA -0.131 4.397 4.527 0.002 0.000 0.298 42 F C 1.842 177.723 175.800 0.134 0.000 1.105 42 F CA 1.773 59.830 58.000 0.094 0.000 1.239 42 F CB -0.282 38.745 39.000 0.044 0.000 0.991 42 F HN 0.134 nan 8.300 nan 0.000 0.474 43 L N -0.180 121.115 121.223 0.121 0.000 2.141 43 L HA -0.158 4.184 4.340 0.002 0.000 0.209 43 L C 2.706 179.595 176.870 0.033 0.000 1.094 43 L CA 1.137 55.980 54.840 0.005 0.000 0.763 43 L CB -0.577 41.528 42.059 0.077 0.000 0.908 43 L HN 0.053 nan 8.230 nan 0.000 0.437 44 R N -0.265 120.273 120.500 0.064 0.000 2.081 44 R HA -0.128 4.214 4.340 0.002 0.000 0.235 44 R C 2.488 178.800 176.300 0.020 0.000 1.131 44 R CA 1.312 57.448 56.100 0.060 0.000 0.960 44 R CB -0.106 30.235 30.300 0.068 0.000 0.856 44 R HN 0.294 nan 8.270 nan 0.000 0.436 45 R N -0.766 119.724 120.500 -0.016 0.000 2.091 45 R HA -0.135 4.206 4.340 0.002 0.000 0.238 45 R C 2.084 178.295 176.300 -0.148 0.000 1.136 45 R CA 1.242 57.300 56.100 -0.071 0.000 0.959 45 R CB -0.365 29.890 30.300 -0.075 0.000 0.856 45 R HN 0.477 nan 8.270 nan 0.000 0.437 46 H N -0.386 118.540 119.070 -0.241 0.000 2.495 46 H HA 0.039 4.597 4.556 0.002 0.000 0.287 46 H C 1.952 177.304 175.328 0.040 0.000 1.033 46 H CA 1.051 56.994 56.048 -0.175 0.000 1.307 46 H CB 0.252 29.806 29.762 -0.346 0.000 1.401 46 H HN 0.272 nan 8.280 nan 0.000 0.555 47 A N 1.015 123.924 122.820 0.148 0.000 1.930 47 A HA -0.177 4.145 4.320 0.002 0.000 0.217 47 A C 2.325 179.935 177.584 0.044 0.000 1.175 47 A CA 1.188 53.315 52.037 0.150 0.000 0.627 47 A CB -0.305 18.761 19.000 0.110 0.000 0.815 47 A HN 0.423 nan 8.150 nan 0.000 0.443 48 Q N -0.774 119.027 119.800 0.002 0.000 2.079 48 Q HA -0.183 4.159 4.340 0.002 0.000 0.200 48 Q C 2.078 178.052 176.000 -0.043 0.000 0.974 48 Q CA 1.469 57.261 55.803 -0.018 0.000 0.840 48 Q CB -0.169 28.555 28.738 -0.023 0.000 0.898 48 Q HN 0.850 nan 8.270 nan 0.000 0.430 49 E N 1.088 121.223 120.200 -0.109 0.000 2.038 49 E HA -0.263 4.088 4.350 0.002 0.000 0.195 49 E C 1.748 178.204 176.600 -0.239 0.000 1.000 49 E CA 1.191 57.493 56.400 -0.164 0.000 0.803 49 E CB 0.113 29.613 29.700 -0.333 0.000 0.750 49 E HN 0.150 nan 8.360 nan 0.000 0.448 50 E N -0.069 120.006 120.200 -0.208 0.000 2.204 50 E HA -0.183 4.169 4.350 0.002 0.000 0.195 50 E C 1.735 178.316 176.600 -0.032 0.000 0.990 50 E CA 0.952 57.217 56.400 -0.224 0.000 0.821 50 E CB -0.113 29.578 29.700 -0.015 0.000 0.750 50 E HN 0.236 nan 8.360 nan 0.000 0.477 51 M N -0.229 119.372 119.600 0.001 0.000 2.175 51 M HA -0.116 4.366 4.480 0.002 0.000 0.264 51 M C 2.074 178.432 176.300 0.096 0.000 1.063 51 M CA 1.974 57.300 55.300 0.043 0.000 1.119 51 M CB -0.607 32.002 32.600 0.014 0.000 1.377 51 M HN 0.237 nan 8.290 nan 0.000 0.415 52 T N -3.022 111.601 114.554 0.115 0.000 2.867 52 T HA -0.148 4.203 4.350 0.002 0.000 0.268 52 T C 1.760 176.651 174.700 0.318 0.000 1.057 52 T CA 1.631 63.835 62.100 0.173 0.000 1.136 52 T CB -1.051 67.918 68.868 0.169 0.000 0.874 52 T HN 0.592 nan 8.240 nan 0.000 0.466 53 H N 0.002 119.217 119.070 0.243 0.000 2.387 53 H HA 0.028 4.585 4.556 0.002 0.000 0.299 53 H C 2.464 178.035 175.328 0.405 0.000 1.090 53 H CA 1.348 57.645 56.048 0.414 0.000 1.332 53 H CB -0.131 29.921 29.762 0.483 0.000 1.386 53 H HN 0.250 nan 8.280 nan 0.000 0.516 54 M N 1.093 120.927 119.600 0.390 0.000 2.099 54 M HA -0.207 4.275 4.480 0.002 0.000 0.262 54 M C 1.990 178.463 176.300 0.288 0.000 1.067 54 M CA 1.684 57.159 55.300 0.291 0.000 1.124 54 M CB -0.245 32.464 32.600 0.181 0.000 1.353 54 M HN 0.202 nan 8.290 nan 0.000 0.410 55 Q N -0.098 119.827 119.800 0.207 0.000 2.084 55 Q HA -0.194 4.148 4.340 0.002 0.000 0.202 55 Q C 2.136 178.298 176.000 0.271 0.000 0.978 55 Q CA 2.214 58.123 55.803 0.175 0.000 0.844 55 Q CB -0.255 28.521 28.738 0.064 0.000 0.898 55 Q HN 0.476 nan 8.270 nan 0.000 0.426 56 R N -0.222 120.430 120.500 0.253 0.000 2.091 56 R HA -0.163 4.179 4.340 0.002 0.000 0.238 56 R C 1.994 178.567 176.300 0.455 0.000 1.136 56 R CA 1.312 57.571 56.100 0.266 0.000 0.959 56 R CB -0.253 30.096 30.300 0.083 0.000 0.856 56 R HN 0.290 nan 8.270 nan 0.000 0.437 57 L N -0.314 121.215 121.223 0.510 0.000 2.056 57 L HA -0.160 4.181 4.340 0.002 0.000 0.207 57 L C 2.290 179.329 176.870 0.282 0.000 1.078 57 L CA 1.193 56.288 54.840 0.425 0.000 0.749 57 L CB -0.453 41.800 42.059 0.323 0.000 0.901 57 L HN 0.199 nan 8.230 nan 0.000 0.433 58 F N 1.237 121.277 119.950 0.150 0.000 2.091 58 F HA -0.330 4.199 4.527 0.002 0.000 0.299 58 F C 2.221 178.055 175.800 0.056 0.000 1.103 58 F CA 2.057 60.109 58.000 0.086 0.000 1.228 58 F CB -0.151 38.896 39.000 0.079 0.000 0.984 58 F HN 0.164 nan 8.300 nan 0.000 0.477 59 D N -1.256 119.323 120.400 0.299 0.000 2.178 59 D HA -0.215 4.427 4.640 0.002 0.000 0.202 59 D C 1.912 178.229 176.300 0.028 0.000 0.974 59 D CA 1.236 55.331 54.000 0.159 0.000 0.841 59 D CB -0.725 40.180 40.800 0.176 0.000 0.953 59 D HN 0.421 nan 8.370 nan 0.000 0.478 60 Y N 1.289 121.511 120.300 -0.131 0.000 2.242 60 Y HA -0.091 4.460 4.550 0.002 0.000 0.291 60 Y C 2.114 177.847 175.900 -0.278 0.000 1.137 60 Y CA 1.076 58.972 58.100 -0.340 0.000 1.181 60 Y CB -0.340 37.596 38.460 -0.872 0.000 0.989 60 Y HN -0.096 nan 8.280 nan 0.000 0.527 61 L N -0.450 120.632 121.223 -0.234 0.000 2.046 61 L HA -0.231 4.110 4.340 0.002 0.000 0.208 61 L C 2.591 179.272 176.870 -0.315 0.000 1.077 61 L CA 1.971 56.634 54.840 -0.296 0.000 0.747 61 L CB -0.954 40.966 42.059 -0.231 0.000 0.896 61 L HN 0.394 nan 8.230 nan 0.000 0.432 62 T N -3.969 110.411 114.554 -0.289 0.000 2.701 62 T HA -0.178 4.173 4.350 0.002 0.000 0.263 62 T C 1.532 176.115 174.700 -0.196 0.000 1.040 62 T CA 1.196 63.159 62.100 -0.228 0.000 1.147 62 T CB -0.482 68.281 68.868 -0.176 0.000 0.865 62 T HN 0.145 nan 8.240 nan 0.000 0.426 63 D N 2.275 122.557 120.400 -0.197 0.000 2.149 63 D HA -0.106 4.535 4.640 0.002 0.000 0.194 63 D C 2.241 178.403 176.300 -0.230 0.000 1.001 63 D CA 2.092 55.982 54.000 -0.182 0.000 0.849 63 D CB -0.759 39.933 40.800 -0.179 0.000 0.939 63 D HN 0.733 nan 8.370 nan 0.000 0.449 64 T N -3.101 111.242 114.554 -0.352 0.000 3.272 64 T HA 0.356 4.708 4.350 0.002 0.000 0.250 64 T C 1.378 175.944 174.700 -0.222 0.000 1.082 64 T CA 0.414 62.316 62.100 -0.330 0.000 0.968 64 T CB -0.062 68.503 68.868 -0.504 0.000 1.015 64 T HN 0.245 nan 8.240 nan 0.000 0.563 65 G N 1.409 110.099 108.800 -0.184 0.000 2.198 65 G HA2 -0.231 3.730 3.960 0.002 0.000 0.257 65 G HA3 -0.231 3.730 3.960 0.002 0.000 0.257 65 G C -0.153 174.666 174.900 -0.135 0.000 1.042 65 G CA -0.178 44.840 45.100 -0.135 0.000 0.791 65 G HN 0.623 nan 8.290 nan 0.000 0.502 66 N N -1.000 117.598 118.700 -0.169 0.000 2.525 66 N HA 0.667 5.408 4.740 0.002 0.000 0.288 66 N C -0.707 174.704 175.510 -0.164 0.000 1.242 66 N CA -0.684 52.273 53.050 -0.154 0.000 0.905 66 N CB 1.696 40.084 38.487 -0.166 0.000 1.258 66 N HN 0.198 nan 8.380 nan 0.000 0.551 67 L N 2.656 123.794 121.223 -0.142 0.000 2.324 67 L HA 0.436 4.777 4.340 0.002 0.000 0.274 67 L C -2.343 174.430 176.870 -0.161 0.000 1.012 67 L CA -1.643 53.110 54.840 -0.145 0.000 0.859 67 L CB 0.740 42.746 42.059 -0.088 0.000 1.224 67 L HN 0.337 nan 8.230 nan 0.000 0.429 68 P HA 0.160 nan 4.420 nan 0.000 0.268 68 P C -1.106 176.136 177.300 -0.097 0.000 1.205 68 P CA -0.196 62.755 63.100 -0.248 0.000 0.771 68 P CB 0.652 31.989 31.700 -0.605 0.000 0.858 69 R N 3.303 123.791 120.500 -0.020 0.000 2.409 69 R HA 0.431 4.772 4.340 0.002 0.000 0.313 69 R C -0.334 176.009 176.300 0.072 0.000 0.953 69 R CA -0.664 55.454 56.100 0.029 0.000 0.849 69 R CB 0.533 30.838 30.300 0.009 0.000 1.171 69 R HN 0.440 nan 8.270 nan 0.000 0.458 70 I N 4.747 125.382 120.570 0.108 0.000 2.379 70 I HA 0.098 4.270 4.170 0.002 0.000 0.290 70 I C 0.161 176.320 176.117 0.070 0.000 1.063 70 I CA -0.363 61.002 61.300 0.109 0.000 1.351 70 I CB 0.659 38.735 38.000 0.126 0.000 1.410 70 I HN 0.560 nan 8.210 nan 0.000 0.505 71 N N 4.004 122.741 118.700 0.060 0.000 2.448 71 N HA 0.296 5.038 4.740 0.002 0.000 0.274 71 N C -0.098 175.438 175.510 0.043 0.000 1.239 71 N CA -0.445 52.630 53.050 0.042 0.000 0.982 71 N CB 0.662 39.167 38.487 0.030 0.000 1.199 71 N HN 0.415 nan 8.380 nan 0.000 0.576 72 T N 0.517 115.090 114.554 0.031 0.000 2.946 72 T HA 0.163 4.514 4.350 0.002 0.000 0.311 72 T C 0.077 174.801 174.700 0.040 0.000 1.063 72 T CA -0.074 62.045 62.100 0.031 0.000 1.139 72 T CB 0.223 69.103 68.868 0.019 0.000 0.994 72 T HN 0.078 nan 8.240 nan 0.000 0.547 73 V N 4.155 124.104 119.914 0.059 0.000 2.384 73 V HA 0.266 4.388 4.120 0.002 0.000 0.287 73 V C 0.484 176.638 176.094 0.100 0.000 1.020 73 V CA -0.896 61.462 62.300 0.098 0.000 0.850 73 V CB 1.367 33.271 31.823 0.135 0.000 0.987 73 V HN 0.848 nan 8.190 nan 0.000 0.436 74 E N 1.789 122.038 120.200 0.082 0.000 2.404 74 E HA 0.164 4.516 4.350 0.002 0.000 0.261 74 E C 0.309 177.027 176.600 0.196 0.000 1.074 74 E CA -0.070 56.379 56.400 0.083 0.000 0.917 74 E CB 0.770 30.466 29.700 -0.008 0.000 0.965 74 E HN 0.684 nan 8.360 nan 0.000 0.433 75 S N 2.472 118.264 115.700 0.153 0.000 2.533 75 S HA 0.070 4.541 4.470 0.002 0.000 0.282 75 S C -1.462 173.278 174.600 0.233 0.000 1.304 75 S CA -1.302 56.999 58.200 0.170 0.000 1.063 75 S CB 0.536 63.816 63.200 0.133 0.000 0.881 75 S HN 0.361 nan 8.310 nan 0.000 0.493 76 P HA 0.108 nan 4.420 nan 0.000 0.255 76 P C 0.234 177.599 177.300 0.109 0.000 1.248 76 P CA -0.271 62.898 63.100 0.116 0.000 0.807 76 P CB -0.132 31.483 31.700 -0.141 0.000 1.150 77 F N 2.300 122.266 119.950 0.027 0.000 2.629 77 F HA 0.266 4.794 4.527 0.002 0.000 0.377 77 F C 0.326 176.107 175.800 -0.032 0.000 1.101 77 F CA 0.330 58.337 58.000 0.011 0.000 1.301 77 F CB 0.282 39.288 39.000 0.010 0.000 1.062 77 F HN 0.133 nan 8.300 nan 0.000 0.583 78 A N 4.163 126.392 122.820 -0.985 0.000 2.564 78 A HA 0.607 4.928 4.320 0.002 0.000 0.291 78 A C -1.547 175.362 177.584 -1.125 0.000 1.102 78 A CA -0.815 50.703 52.037 -0.866 0.000 0.660 78 A CB 1.316 19.934 19.000 -0.637 0.000 1.283 78 A HN 0.560 nan 8.150 nan 0.000 0.430 79 E N -0.437 119.223 120.200 -0.899 0.000 2.227 79 E HA 0.731 5.082 4.350 0.002 0.000 0.268 79 E C -2.047 174.009 176.600 -0.907 0.000 0.907 79 E CA -0.311 55.704 56.400 -0.640 0.000 0.786 79 E CB 1.113 30.685 29.700 -0.212 0.000 1.191 79 E HN 0.422 nan 8.360 nan 0.000 0.411 80 Y N 0.834 120.972 120.300 -0.270 0.000 2.462 80 Y HA 0.228 4.780 4.550 0.002 0.000 0.346 80 Y C 1.299 177.130 175.900 -0.116 0.000 0.976 80 Y CA -0.679 57.148 58.100 -0.455 0.000 1.044 80 Y CB 2.366 40.108 38.460 -1.197 0.000 1.230 80 Y HN 0.539 nan 8.280 nan 0.000 0.455 81 S N -0.289 115.453 115.700 0.071 0.000 2.470 81 S HA 0.094 4.566 4.470 0.002 0.000 0.225 81 S C 0.359 175.078 174.600 0.198 0.000 1.006 81 S CA 0.518 58.803 58.200 0.142 0.000 0.934 81 S CB -0.171 63.080 63.200 0.085 0.000 0.778 81 S HN 0.631 nan 8.310 nan 0.000 0.517 82 S N -0.558 115.205 115.700 0.106 0.000 2.636 82 S HA 0.513 4.985 4.470 0.002 0.000 0.266 82 S C 0.043 174.623 174.600 -0.033 0.000 1.147 82 S CA -0.781 57.524 58.200 0.176 0.000 0.815 82 S CB 0.800 64.069 63.200 0.115 0.000 1.119 82 S HN 0.009 nan 8.310 nan 0.000 0.470 83 L N 1.546 122.810 121.223 0.068 0.000 2.046 83 L HA 0.042 4.384 4.340 0.002 0.000 0.208 83 L C 2.062 178.893 176.870 -0.065 0.000 1.077 83 L CA 2.639 57.421 54.840 -0.096 0.000 0.747 83 L CB -1.121 40.747 42.059 -0.318 0.000 0.896 83 L HN 1.003 nan 8.230 nan 0.000 0.432 84 D N -0.860 119.524 120.400 -0.027 0.000 2.104 84 D HA -0.260 4.381 4.640 0.002 0.000 0.194 84 D C 2.149 178.432 176.300 -0.029 0.000 0.994 84 D CA 1.496 55.495 54.000 -0.002 0.000 0.830 84 D CB -0.086 40.712 40.800 -0.005 0.000 0.959 84 D HN 0.449 nan 8.370 nan 0.000 0.452 85 E N -0.262 119.894 120.200 -0.072 0.000 2.077 85 E HA -0.182 4.169 4.350 0.002 0.000 0.193 85 E C 2.340 178.814 176.600 -0.210 0.000 0.989 85 E CA 0.565 56.914 56.400 -0.086 0.000 0.800 85 E CB -0.255 29.415 29.700 -0.050 0.000 0.746 85 E HN 0.380 nan 8.360 nan 0.000 0.452 86 L N -0.114 120.829 121.223 -0.467 0.000 1.989 86 L HA -0.198 4.144 4.340 0.002 0.000 0.211 86 L C 2.325 178.864 176.870 -0.552 0.000 1.071 86 L CA 1.534 55.841 54.840 -0.889 0.000 0.749 86 L CB -0.328 40.996 42.059 -1.225 0.000 0.890 86 L HN 0.085 nan 8.230 nan 0.000 0.431 87 F N -0.095 119.698 119.950 -0.262 0.000 2.293 87 F HA -0.176 4.352 4.527 0.002 0.000 0.300 87 F C 2.640 178.423 175.800 -0.027 0.000 1.086 87 F CA 1.236 59.168 58.000 -0.113 0.000 1.375 87 F CB -0.414 38.519 39.000 -0.111 0.000 1.045 87 F HN 0.203 nan 8.300 nan 0.000 0.516 88 Q N -0.230 119.635 119.800 0.108 0.000 2.167 88 Q HA -0.167 4.175 4.340 0.002 0.000 0.202 88 Q C 2.091 178.161 176.000 0.117 0.000 0.970 88 Q CA 1.089 56.966 55.803 0.124 0.000 0.855 88 Q CB -0.051 28.729 28.738 0.070 0.000 0.911 88 Q HN 0.326 nan 8.270 nan 0.000 0.438 89 E N -0.257 119.955 120.200 0.020 0.000 2.107 89 E HA -0.102 4.249 4.350 0.002 0.000 0.191 89 E C 2.005 178.639 176.600 0.057 0.000 0.982 89 E CA 1.214 57.628 56.400 0.023 0.000 0.809 89 E CB -0.135 29.548 29.700 -0.028 0.000 0.756 89 E HN 0.321 nan 8.360 nan 0.000 0.459 90 T N 0.912 115.481 114.554 0.026 0.000 2.788 90 T HA -0.174 4.177 4.350 0.002 0.000 0.268 90 T C 1.693 176.409 174.700 0.027 0.000 1.044 90 T CA 1.158 63.278 62.100 0.033 0.000 1.139 90 T CB -0.386 68.486 68.868 0.006 0.000 0.867 90 T HN 0.186 nan 8.240 nan 0.000 0.454 91 Y N 1.996 122.299 120.300 0.006 0.000 2.163 91 Y HA 0.002 4.553 4.550 0.002 0.000 0.288 91 Y C 2.240 178.137 175.900 -0.006 0.000 1.136 91 Y CA 0.964 59.064 58.100 0.001 0.000 1.147 91 Y CB -0.268 38.236 38.460 0.073 0.000 0.987 91 Y HN 0.034 nan 8.280 nan 0.000 0.509 92 K N -1.222 119.160 120.400 -0.029 0.000 2.063 92 K HA -0.267 4.054 4.320 0.002 0.000 0.208 92 K C 2.050 178.606 176.600 -0.073 0.000 1.048 92 K CA 1.756 57.981 56.287 -0.103 0.000 0.928 92 K CB -0.433 32.070 32.500 0.005 0.000 0.713 92 K HN 0.403 nan 8.250 nan 0.000 0.442 93 H N 1.100 120.132 119.070 -0.064 0.000 2.357 93 H HA -0.052 4.506 4.556 0.002 0.000 0.301 93 H C 1.857 177.152 175.328 -0.055 0.000 1.082 93 H CA 1.478 57.511 56.048 -0.026 0.000 1.342 93 H CB 0.277 30.066 29.762 0.045 0.000 1.389 93 H HN 0.121 nan 8.280 nan 0.000 0.511 94 E N 0.468 120.605 120.200 -0.105 0.000 2.110 94 E HA -0.176 4.176 4.350 0.002 0.000 0.193 94 E C 2.183 178.670 176.600 -0.189 0.000 0.988 94 E CA 1.041 57.345 56.400 -0.161 0.000 0.804 94 E CB -0.096 29.461 29.700 -0.238 0.000 0.745 94 E HN 0.703 nan 8.360 nan 0.000 0.458 95 Q N 0.141 119.782 119.800 -0.266 0.000 2.119 95 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 95 Q C 2.300 178.192 176.000 -0.179 0.000 0.972 95 Q CA 0.758 56.412 55.803 -0.250 0.000 0.847 95 Q CB -0.155 28.374 28.738 -0.348 0.000 0.903 95 Q HN 0.132 nan 8.270 nan 0.000 0.433 96 L N 0.805 121.908 121.223 -0.200 0.000 2.017 96 L HA -0.161 4.180 4.340 0.002 0.000 0.208 96 L C 1.969 178.736 176.870 -0.171 0.000 1.073 96 L CA 1.614 56.346 54.840 -0.181 0.000 0.745 96 L CB -0.393 41.534 42.059 -0.219 0.000 0.894 96 L HN 0.168 nan 8.230 nan 0.000 0.432 97 I N -0.803 119.636 120.570 -0.218 0.000 2.208 97 I HA -0.329 3.842 4.170 0.002 0.000 0.245 97 I C 2.221 178.302 176.117 -0.060 0.000 1.097 97 I CA 1.787 63.011 61.300 -0.128 0.000 1.363 97 I CB -0.750 37.199 38.000 -0.085 0.000 1.051 97 I HN 0.307 nan 8.210 nan 0.000 0.413 98 T N -0.169 114.349 114.554 -0.061 0.000 2.746 98 T HA -0.279 4.072 4.350 0.002 0.000 0.267 98 T C 1.845 176.524 174.700 -0.035 0.000 1.039 98 T CA 1.470 63.551 62.100 -0.032 0.000 1.142 98 T CB -0.270 68.577 68.868 -0.035 0.000 0.866 98 T HN 0.425 nan 8.240 nan 0.000 0.444 99 Q N 0.523 120.291 119.800 -0.055 0.000 2.050 99 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 99 Q C 2.131 178.112 176.000 -0.033 0.000 0.980 99 Q CA 1.164 56.940 55.803 -0.045 0.000 0.840 99 Q CB 0.045 28.748 28.738 -0.057 0.000 0.898 99 Q HN 0.255 nan 8.270 nan 0.000 0.424 100 K N 0.397 120.772 120.400 -0.042 0.000 2.148 100 K HA -0.099 4.223 4.320 0.002 0.000 0.204 100 K C 2.065 178.649 176.600 -0.027 0.000 1.050 100 K CA 0.629 56.897 56.287 -0.032 0.000 0.942 100 K CB -0.154 32.321 32.500 -0.041 0.000 0.724 100 K HN 0.321 nan 8.250 nan 0.000 0.446 101 I N 2.098 122.648 120.570 -0.033 0.000 2.252 101 I HA -0.235 3.937 4.170 0.002 0.000 0.245 101 I C 1.684 177.794 176.117 -0.012 0.000 1.102 101 I CA 1.153 62.429 61.300 -0.040 0.000 1.385 101 I CB -1.056 36.927 38.000 -0.028 0.000 1.064 101 I HN 0.151 nan 8.210 nan 0.000 0.414 102 N N 1.019 119.720 118.700 0.002 0.000 2.166 102 N HA -0.181 4.560 4.740 0.002 0.000 0.186 102 N C 1.751 177.299 175.510 0.063 0.000 1.019 102 N CA 1.133 54.200 53.050 0.029 0.000 0.856 102 N CB -0.211 38.284 38.487 0.013 0.000 0.993 102 N HN 0.459 nan 8.380 nan 0.000 0.426 103 E N 0.437 120.663 120.200 0.044 0.000 2.110 103 E HA -0.089 4.262 4.350 0.002 0.000 0.193 103 E C 1.987 178.642 176.600 0.092 0.000 0.988 103 E CA 0.418 56.862 56.400 0.073 0.000 0.804 103 E CB -0.079 29.644 29.700 0.037 0.000 0.745 103 E HN 0.282 nan 8.360 nan 0.000 0.458 104 L N 0.411 121.664 121.223 0.050 0.000 2.056 104 L HA -0.159 4.182 4.340 0.002 0.000 0.207 104 L C 2.455 179.373 176.870 0.079 0.000 1.078 104 L CA 0.934 55.799 54.840 0.042 0.000 0.749 104 L CB -0.251 41.807 42.059 -0.001 0.000 0.901 104 L HN 0.143 nan 8.230 nan 0.000 0.433 105 A N -1.082 121.797 122.820 0.099 0.000 1.933 105 A HA -0.308 4.014 4.320 0.002 0.000 0.218 105 A C 2.031 179.785 177.584 0.283 0.000 1.175 105 A CA 1.862 54.012 52.037 0.189 0.000 0.628 105 A CB -0.765 18.315 19.000 0.133 0.000 0.814 105 A HN 0.555 nan 8.150 nan 0.000 0.444 106 H N 0.066 119.205 119.070 0.115 0.000 2.357 106 H HA 0.086 4.643 4.556 0.002 0.000 0.301 106 H C 2.173 177.527 175.328 0.043 0.000 1.082 106 H CA 1.691 57.785 56.048 0.076 0.000 1.342 106 H CB -0.318 29.471 29.762 0.044 0.000 1.389 106 H HN 0.370 nan 8.280 nan 0.000 0.511 107 A N 0.713 123.525 122.820 -0.013 0.000 1.933 107 A HA -0.081 4.241 4.320 0.002 0.000 0.218 107 A C 2.606 180.138 177.584 -0.087 0.000 1.175 107 A CA 1.770 53.759 52.037 -0.081 0.000 0.628 107 A CB -1.275 17.721 19.000 -0.006 0.000 0.814 107 A HN 0.598 nan 8.150 nan 0.000 0.444 108 A N -1.162 121.653 122.820 -0.008 0.000 1.902 108 A HA -0.090 4.232 4.320 0.002 0.000 0.217 108 A C 2.176 179.671 177.584 -0.149 0.000 1.181 108 A CA 1.922 53.954 52.037 -0.008 0.000 0.623 108 A CB -0.455 18.631 19.000 0.143 0.000 0.818 108 A HN 0.407 nan 8.150 nan 0.000 0.443 109 M N 0.320 119.830 119.600 -0.150 0.000 2.067 109 M HA -0.131 4.350 4.480 0.002 0.000 0.260 109 M C 2.542 178.670 176.300 -0.287 0.000 1.069 109 M CA 2.386 57.511 55.300 -0.292 0.000 1.117 109 M CB -1.767 30.714 32.600 -0.199 0.000 1.334 109 M HN 0.716 nan 8.290 nan 0.000 0.407 110 T N -1.572 112.802 114.554 -0.300 0.000 2.833 110 T HA -0.114 4.237 4.350 0.002 0.000 0.269 110 T C 1.491 176.087 174.700 -0.174 0.000 1.054 110 T CA 1.372 63.325 62.100 -0.245 0.000 1.135 110 T CB -0.416 68.269 68.868 -0.304 0.000 0.869 110 T HN 0.269 nan 8.240 nan 0.000 0.466 111 N N 1.335 119.929 118.700 -0.176 0.000 2.383 111 N HA 0.066 4.807 4.740 0.002 0.000 0.192 111 N C 0.195 175.604 175.510 -0.168 0.000 1.141 111 N CA 0.168 53.138 53.050 -0.133 0.000 0.851 111 N CB -0.090 38.338 38.487 -0.098 0.000 0.976 111 N HN 0.611 nan 8.380 nan 0.000 0.465 112 Q N 0.214 119.846 119.800 -0.281 0.000 2.461 112 Q HA -0.192 4.149 4.340 0.002 0.000 0.273 112 Q C -0.820 174.869 176.000 -0.518 0.000 1.163 112 Q CA 0.549 56.085 55.803 -0.444 0.000 0.929 112 Q CB -1.303 27.381 28.738 -0.090 0.000 1.334 112 Q HN 0.251 nan 8.270 nan 0.000 0.499 113 D N -0.542 119.604 120.400 -0.424 0.000 2.563 113 D HA 0.097 4.739 4.640 0.002 0.000 0.222 113 D C 0.330 176.522 176.300 -0.179 0.000 1.145 113 D CA -0.199 53.685 54.000 -0.192 0.000 1.001 113 D CB -0.110 40.656 40.800 -0.056 0.000 1.049 113 D HN 0.185 nan 8.370 nan 0.000 0.515 114 Y N 1.402 121.764 120.300 0.103 0.000 2.274 114 Y HA -0.032 4.520 4.550 0.002 0.000 0.290 114 Y C -0.636 175.389 175.900 0.209 0.000 1.145 114 Y CA 0.696 58.883 58.100 0.146 0.000 1.203 114 Y CB -1.294 37.213 38.460 0.078 0.000 0.984 114 Y HN 0.401 nan 8.280 nan 0.000 0.533 115 P HA -0.107 nan 4.420 nan 0.000 0.216 115 P C 1.517 178.984 177.300 0.279 0.000 1.153 115 P CA 2.132 65.392 63.100 0.266 0.000 0.848 115 P CB -0.029 31.808 31.700 0.229 0.000 0.787 116 T N -0.989 113.718 114.554 0.256 0.000 2.812 116 T HA -0.109 4.243 4.350 0.002 0.000 0.264 116 T C 1.462 176.278 174.700 0.192 0.000 1.042 116 T CA 0.795 63.013 62.100 0.197 0.000 1.140 116 T CB -1.008 67.977 68.868 0.194 0.000 0.870 116 T HN 0.017 nan 8.240 nan 0.000 0.445 117 F N 2.991 122.988 119.950 0.079 0.000 2.161 117 F HA -0.122 4.407 4.527 0.002 0.000 0.300 117 F C 2.251 178.113 175.800 0.104 0.000 1.089 117 F CA 1.192 59.235 58.000 0.071 0.000 1.282 117 F CB -0.336 38.694 39.000 0.050 0.000 1.010 117 F HN 0.106 nan 8.300 nan 0.000 0.485 118 N N 0.226 119.068 118.700 0.236 0.000 2.142 118 N HA -0.264 4.477 4.740 0.002 0.000 0.186 118 N C 2.191 177.734 175.510 0.054 0.000 1.023 118 N CA 1.656 54.795 53.050 0.148 0.000 0.852 118 N CB -0.662 37.963 38.487 0.231 0.000 0.998 118 N HN 0.458 nan 8.380 nan 0.000 0.424 119 F N 1.771 121.675 119.950 -0.077 0.000 2.171 119 F HA -0.043 4.485 4.527 0.002 0.000 0.300 119 F C 2.060 177.826 175.800 -0.056 0.000 1.090 119 F CA 0.986 58.896 58.000 -0.151 0.000 1.293 119 F CB -0.249 38.449 39.000 -0.504 0.000 1.013 119 F HN -0.014 nan 8.300 nan 0.000 0.486 120 L N 0.329 121.403 121.223 -0.248 0.000 2.362 120 L HA -0.165 4.176 4.340 0.002 0.000 0.219 120 L C 2.347 179.100 176.870 -0.196 0.000 1.134 120 L CA 0.301 54.990 54.840 -0.250 0.000 0.807 120 L CB -0.711 41.236 42.059 -0.187 0.000 0.927 120 L HN 0.195 nan 8.230 nan 0.000 0.447 121 Q N -0.834 118.817 119.800 -0.248 0.000 2.181 121 Q HA -0.262 4.079 4.340 0.002 0.000 0.205 121 Q C 1.848 177.775 176.000 -0.122 0.000 0.980 121 Q CA 1.639 57.318 55.803 -0.206 0.000 0.862 121 Q CB -0.514 28.123 28.738 -0.168 0.000 0.905 121 Q HN 0.643 nan 8.270 nan 0.000 0.429 122 W N 0.251 121.368 121.300 -0.304 0.000 2.363 122 W HA -0.228 4.433 4.660 0.002 0.000 0.296 122 W C 1.513 177.789 176.519 -0.406 0.000 1.212 122 W CA 1.374 58.502 57.345 -0.363 0.000 1.260 122 W CB -0.400 28.761 29.460 -0.499 0.000 1.131 122 W HN 0.148 nan 8.180 nan 0.000 0.530 123 Y N -0.692 119.475 120.300 -0.223 0.000 2.263 123 Y HA -0.189 4.362 4.550 0.003 0.000 0.292 123 Y C 2.459 178.170 175.900 -0.314 0.000 1.130 123 Y CA 1.700 59.599 58.100 -0.336 0.000 1.179 123 Y CB -1.087 37.269 38.460 -0.173 0.000 0.998 123 Y HN -0.263 nan 8.280 nan 0.000 0.532 124 V N -0.613 119.244 119.914 -0.095 0.000 2.287 124 V HA -0.322 3.799 4.120 0.002 0.000 0.248 124 V C 2.513 178.532 176.094 -0.125 0.000 1.053 124 V CA 2.155 64.397 62.300 -0.096 0.000 1.027 124 V CB -1.058 30.700 31.823 -0.108 0.000 0.646 124 V HN 0.523 nan 8.190 nan 0.000 0.447 125 S N -0.356 115.217 115.700 -0.212 0.000 2.368 125 S HA -0.237 4.234 4.470 0.002 0.000 0.224 125 S C 1.971 176.438 174.600 -0.221 0.000 1.029 125 S CA 1.786 59.865 58.200 -0.201 0.000 0.988 125 S CB -0.305 62.750 63.200 -0.241 0.000 0.838 125 S HN 0.537 nan 8.310 nan 0.000 0.462 126 E N 1.047 120.966 120.200 -0.469 0.000 2.058 126 E HA -0.076 4.275 4.350 0.002 0.000 0.194 126 E C 2.451 178.961 176.600 -0.150 0.000 0.997 126 E CA 1.269 57.399 56.400 -0.450 0.000 0.801 126 E CB -0.434 28.702 29.700 -0.941 0.000 0.746 126 E HN 0.455 nan 8.360 nan 0.000 0.450 127 Q N -0.603 119.136 119.800 -0.102 0.000 2.135 127 Q HA -0.207 4.135 4.340 0.002 0.000 0.204 127 Q C 2.133 178.166 176.000 0.054 0.000 0.981 127 Q CA 1.781 57.597 55.803 0.020 0.000 0.856 127 Q CB -0.626 28.126 28.738 0.024 0.000 0.902 127 Q HN 0.533 nan 8.270 nan 0.000 0.425 128 H N 0.905 119.953 119.070 -0.036 0.000 2.352 128 H HA -0.106 4.451 4.556 0.002 0.000 0.299 128 H C 1.663 177.005 175.328 0.023 0.000 1.097 128 H CA 1.872 57.915 56.048 -0.008 0.000 1.311 128 H CB 0.394 30.136 29.762 -0.034 0.000 1.377 128 H HN 0.117 nan 8.280 nan 0.000 0.504 129 E N 0.680 120.885 120.200 0.009 0.000 2.047 129 E HA -0.139 4.212 4.350 0.002 0.000 0.191 129 E C 2.212 178.847 176.600 0.058 0.000 0.987 129 E CA 0.983 57.380 56.400 -0.004 0.000 0.799 129 E CB -0.149 29.566 29.700 0.025 0.000 0.752 129 E HN 0.651 nan 8.360 nan 0.000 0.449 130 E N 1.263 121.547 120.200 0.139 0.000 2.038 130 E HA -0.196 4.155 4.350 0.002 0.000 0.195 130 E C 2.042 178.861 176.600 0.366 0.000 1.000 130 E CA 0.949 57.541 56.400 0.319 0.000 0.803 130 E CB -0.302 29.578 29.700 0.301 0.000 0.750 130 E HN 0.453 nan 8.360 nan 0.000 0.448 131 E N 0.826 121.150 120.200 0.207 0.000 2.085 131 E HA -0.206 4.146 4.350 0.002 0.000 0.194 131 E C 2.178 178.906 176.600 0.212 0.000 0.994 131 E CA 1.036 57.587 56.400 0.252 0.000 0.801 131 E CB -0.135 29.641 29.700 0.127 0.000 0.743 131 E HN 0.166 nan 8.360 nan 0.000 0.453 132 K N 1.005 121.417 120.400 0.021 0.000 2.009 132 K HA -0.210 4.111 4.320 0.002 0.000 0.210 132 K C 2.359 178.943 176.600 -0.027 0.000 1.049 132 K CA 1.180 57.435 56.287 -0.054 0.000 0.929 132 K CB -0.222 32.186 32.500 -0.153 0.000 0.714 132 K HN 0.030 nan 8.250 nan 0.000 0.440 133 L N 0.781 122.009 121.223 0.008 0.000 1.990 133 L HA -0.164 4.177 4.340 0.002 0.000 0.213 133 L C 2.049 178.807 176.870 -0.188 0.000 1.072 133 L CA 1.832 56.622 54.840 -0.082 0.000 0.755 133 L CB -0.653 41.381 42.059 -0.042 0.000 0.889 133 L HN 0.195 nan 8.230 nan 0.000 0.432 134 F N 0.019 119.951 119.950 -0.029 0.000 2.186 134 F HA -0.135 4.393 4.527 0.003 0.000 0.299 134 F C 2.577 178.204 175.800 -0.288 0.000 1.090 134 F CA 1.750 59.714 58.000 -0.060 0.000 1.307 134 F CB -0.502 38.588 39.000 0.151 0.000 1.019 134 F HN 0.105 nan 8.300 nan 0.000 0.489 135 K N 0.507 120.769 120.400 -0.230 0.000 2.097 135 K HA -0.192 4.129 4.320 0.002 0.000 0.206 135 K C 2.410 178.795 176.600 -0.359 0.000 1.049 135 K CA 1.555 57.495 56.287 -0.578 0.000 0.933 135 K CB -0.267 31.994 32.500 -0.399 0.000 0.717 135 K HN 0.307 nan 8.250 nan 0.000 0.442 136 S N 0.709 116.250 115.700 -0.264 0.000 2.383 136 S HA -0.171 4.301 4.470 0.002 0.000 0.229 136 S C 1.983 176.392 174.600 -0.319 0.000 1.030 136 S CA 1.305 59.353 58.200 -0.253 0.000 1.002 136 S CB -0.519 62.547 63.200 -0.223 0.000 0.829 136 S HN 0.356 nan 8.310 nan 0.000 0.467 137 I N 1.107 121.431 120.570 -0.410 0.000 2.252 137 I HA -0.110 4.061 4.170 0.002 0.000 0.245 137 I C 2.286 178.137 176.117 -0.443 0.000 1.102 137 I CA 1.262 62.236 61.300 -0.543 0.000 1.385 137 I CB -0.399 37.104 38.000 -0.829 0.000 1.064 137 I HN 0.280 nan 8.210 nan 0.000 0.414 138 I N 0.506 120.866 120.570 -0.349 0.000 2.286 138 I HA -0.287 3.885 4.170 0.002 0.000 0.248 138 I C 1.996 177.984 176.117 -0.214 0.000 1.115 138 I CA 1.376 62.526 61.300 -0.250 0.000 1.392 138 I CB -0.516 37.341 38.000 -0.238 0.000 1.065 138 I HN 0.179 nan 8.210 nan 0.000 0.418 139 D N 1.048 121.312 120.400 -0.226 0.000 2.097 139 D HA -0.160 4.481 4.640 0.002 0.000 0.195 139 D C 2.222 178.425 176.300 -0.162 0.000 0.989 139 D CA 1.266 55.162 54.000 -0.173 0.000 0.827 139 D CB -0.205 40.494 40.800 -0.167 0.000 0.966 139 D HN 0.260 nan 8.370 nan 0.000 0.456 140 K N 0.125 120.406 120.400 -0.199 0.000 2.063 140 K HA -0.061 4.261 4.320 0.002 0.000 0.208 140 K C 2.273 178.777 176.600 -0.160 0.000 1.048 140 K CA 0.562 56.740 56.287 -0.182 0.000 0.928 140 K CB -0.153 32.209 32.500 -0.230 0.000 0.713 140 K HN 0.125 nan 8.250 nan 0.000 0.442 141 L N 0.857 121.964 121.223 -0.192 0.000 2.083 141 L HA -0.191 4.150 4.340 0.002 0.000 0.209 141 L C 2.398 179.212 176.870 -0.094 0.000 1.083 141 L CA 1.358 56.108 54.840 -0.150 0.000 0.752 141 L CB -0.426 41.529 42.059 -0.174 0.000 0.899 141 L HN 0.276 nan 8.230 nan 0.000 0.433 142 S N -0.562 115.081 115.700 -0.095 0.000 2.428 142 S HA -0.141 4.330 4.470 0.002 0.000 0.230 142 S C 1.769 176.337 174.600 -0.053 0.000 1.014 142 S CA 0.571 58.733 58.200 -0.064 0.000 0.957 142 S CB -0.384 62.776 63.200 -0.066 0.000 0.784 142 S HN 0.266 nan 8.310 nan 0.000 0.499 143 L N 1.533 122.717 121.223 -0.066 0.000 1.993 143 L HA 0.322 4.663 4.340 0.002 0.000 0.206 143 L C 2.378 179.227 176.870 -0.036 0.000 1.074 143 L CA 1.851 56.659 54.840 -0.053 0.000 0.746 143 L CB -0.628 41.391 42.059 -0.067 0.000 0.896 143 L HN 0.339 nan 8.230 nan 0.000 0.435 144 A N -1.546 121.253 122.820 -0.035 0.000 2.343 144 A HA 0.310 4.631 4.320 0.002 0.000 0.223 144 A C 2.033 179.628 177.584 0.020 0.000 1.214 144 A CA 0.428 52.465 52.037 -0.000 0.000 0.900 144 A CB -0.754 18.251 19.000 0.008 0.000 0.942 144 A HN 0.462 nan 8.150 nan 0.000 0.507 145 G N 1.013 109.807 108.800 -0.010 0.000 2.485 145 G HA2 -0.185 3.776 3.960 0.002 0.000 0.221 145 G HA3 -0.185 3.776 3.960 0.002 0.000 0.221 145 G C 0.744 175.660 174.900 0.026 0.000 1.115 145 G CA 0.502 45.598 45.100 -0.006 0.000 0.751 145 G HN 0.473 nan 8.290 nan 0.000 0.567 146 K N 1.436 121.853 120.400 0.028 0.000 2.171 146 K HA 0.349 4.670 4.320 0.002 0.000 0.274 146 K C -0.252 176.380 176.600 0.054 0.000 1.110 146 K CA 0.359 56.669 56.287 0.039 0.000 0.952 146 K CB -0.100 32.417 32.500 0.027 0.000 1.309 146 K HN 0.452 nan 8.250 nan 0.000 0.414 147 S N -1.117 114.625 115.700 0.071 0.000 3.071 147 S HA 0.003 4.474 4.470 0.002 0.000 0.239 147 S C 0.824 175.483 174.600 0.098 0.000 0.587 147 S CA -0.278 57.969 58.200 0.077 0.000 0.724 147 S CB -0.623 62.624 63.200 0.078 0.000 0.906 147 S HN 0.494 nan 8.310 nan 0.000 0.639 148 G N 1.852 110.703 108.800 0.085 0.000 2.469 148 G HA2 -0.212 3.749 3.960 0.002 0.000 0.220 148 G HA3 -0.212 3.749 3.960 0.002 0.000 0.220 148 G C 0.960 175.911 174.900 0.084 0.000 1.136 148 G CA 1.336 46.492 45.100 0.093 0.000 0.759 148 G HN 0.984 nan 8.290 nan 0.000 0.562 149 E N -0.004 120.228 120.200 0.053 0.000 2.051 149 E HA -0.036 4.315 4.350 0.002 0.000 0.192 149 E C 2.702 179.414 176.600 0.187 0.000 0.991 149 E CA 0.968 57.389 56.400 0.034 0.000 0.799 149 E CB -0.452 29.314 29.700 0.110 0.000 0.748 149 E HN 0.337 nan 8.360 nan 0.000 0.449 150 G N 1.113 110.057 108.800 0.239 0.000 2.433 150 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 150 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 150 G C 1.576 176.600 174.900 0.207 0.000 1.186 150 G CA 0.655 45.919 45.100 0.274 0.000 0.779 150 G HN 0.188 nan 8.290 nan 0.000 0.543 151 L N -0.850 120.467 121.223 0.156 0.000 2.043 151 L HA -0.170 4.172 4.340 0.002 0.000 0.212 151 L C 2.608 179.581 176.870 0.171 0.000 1.075 151 L CA 1.626 56.551 54.840 0.142 0.000 0.752 151 L CB -0.547 41.648 42.059 0.227 0.000 0.891 151 L HN 0.316 nan 8.230 nan 0.000 0.432 152 Y N 0.147 120.458 120.300 0.019 0.000 2.128 152 Y HA -0.309 4.242 4.550 0.002 0.000 0.284 152 Y C 2.271 178.097 175.900 -0.123 0.000 1.154 152 Y CA 1.634 59.674 58.100 -0.100 0.000 1.149 152 Y CB -0.374 37.903 38.460 -0.306 0.000 0.976 152 Y HN -0.027 nan 8.280 nan 0.000 0.505 153 F N -0.422 119.556 119.950 0.046 0.000 2.146 153 F HA -0.164 4.364 4.527 0.002 0.000 0.298 153 F C 2.358 178.087 175.800 -0.118 0.000 1.096 153 F CA 1.404 59.367 58.000 -0.062 0.000 1.275 153 F CB -0.855 38.156 39.000 0.018 0.000 1.008 153 F HN 0.014 nan 8.300 nan 0.000 0.480 154 I N -0.010 120.613 120.570 0.089 0.000 2.179 154 I HA -0.315 3.856 4.170 0.002 0.000 0.242 154 I C 2.204 178.260 176.117 -0.102 0.000 1.088 154 I CA 1.889 63.160 61.300 -0.049 0.000 1.357 154 I CB -0.449 37.495 38.000 -0.094 0.000 1.051 154 I HN 0.099 nan 8.210 nan 0.000 0.409 155 D N 0.882 121.242 120.400 -0.067 0.000 2.133 155 D HA -0.275 4.367 4.640 0.002 0.000 0.195 155 D C 2.126 178.376 176.300 -0.084 0.000 0.997 155 D CA 1.553 55.532 54.000 -0.036 0.000 0.840 155 D CB 0.073 40.924 40.800 0.086 0.000 0.947 155 D HN -0.011 nan 8.370 nan 0.000 0.452 156 K N 0.465 120.769 120.400 -0.160 0.000 2.063 156 K HA -0.183 4.138 4.320 0.002 0.000 0.208 156 K C 2.017 178.566 176.600 -0.085 0.000 1.048 156 K CA 1.483 57.678 56.287 -0.153 0.000 0.928 156 K CB -0.152 32.224 32.500 -0.205 0.000 0.713 156 K HN 0.247 nan 8.250 nan 0.000 0.442 157 E N 0.097 120.244 120.200 -0.088 0.000 2.072 157 E HA -0.182 4.169 4.350 0.002 0.000 0.191 157 E C 1.863 178.380 176.600 -0.139 0.000 0.985 157 E CA 1.052 57.389 56.400 -0.104 0.000 0.801 157 E CB -0.054 29.570 29.700 -0.127 0.000 0.750 157 E HN 0.276 nan 8.360 nan 0.000 0.452 158 L N 1.105 122.221 121.223 -0.180 0.000 2.079 158 L HA -0.211 4.131 4.340 0.002 0.000 0.210 158 L C 2.818 179.669 176.870 -0.030 0.000 1.081 158 L CA 1.351 56.054 54.840 -0.227 0.000 0.752 158 L CB -0.691 41.228 42.059 -0.233 0.000 0.896 158 L HN 0.275 nan 8.230 nan 0.000 0.433 159 S N -0.670 115.033 115.700 0.005 0.000 2.389 159 S HA -0.266 4.205 4.470 0.002 0.000 0.231 159 S C 1.790 176.433 174.600 0.072 0.000 1.052 159 S CA 2.067 60.300 58.200 0.055 0.000 1.053 159 S CB -0.973 62.240 63.200 0.022 0.000 0.886 159 S HN 0.618 nan 8.310 nan 0.000 0.456 160 T N -1.778 112.799 114.554 0.039 0.000 3.044 160 T HA 0.409 4.761 4.350 0.002 0.000 0.260 160 T C 0.540 175.276 174.700 0.059 0.000 1.019 160 T CA -0.545 61.583 62.100 0.046 0.000 0.921 160 T CB -0.390 68.490 68.868 0.019 0.000 1.053 160 T HN 0.355 nan 8.240 nan 0.000 0.533 161 L N 3.866 125.118 121.223 0.049 0.000 2.601 161 L HA 0.068 4.409 4.340 0.002 0.000 0.277 161 L C 0.810 177.792 176.870 0.187 0.000 1.219 161 L CA 0.693 55.557 54.840 0.040 0.000 0.915 161 L CB -0.080 41.888 42.059 -0.152 0.000 1.160 161 L HN 0.655 nan 8.230 nan 0.000 0.494 162 D N 0.000 120.473 120.400 0.121 0.000 6.856 162 D HA 0.000 4.641 4.640 0.002 0.000 0.175 162 D CA 0.000 54.083 54.000 0.138 0.000 0.868 162 D CB 0.000 40.913 40.800 0.189 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683