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 3k97_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEKE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.617 176.600 0.028 0.000 1.382 16 E CA 0.000 56.409 56.400 0.015 0.000 0.976 16 E CB 0.000 29.703 29.700 0.005 0.000 0.812 17 V N 1.300 121.218 119.914 0.006 0.000 2.427 17 V HA 0.349 4.469 4.120 0.000 0.000 0.286 17 V C -0.291 175.780 176.094 -0.038 0.000 1.034 17 V CA -0.464 61.841 62.300 0.008 0.000 0.893 17 V CB 1.269 33.087 31.823 -0.008 0.000 0.982 17 V HN 0.593 nan 8.190 nan 0.000 0.452 18 E N 2.172 122.357 120.200 -0.026 0.000 2.179 18 E HA 0.525 4.875 4.350 0.000 0.000 0.275 18 E C -0.808 175.622 176.600 -0.284 0.000 0.945 18 E CA -0.486 55.803 56.400 -0.185 0.000 0.792 18 E CB 1.887 31.500 29.700 -0.145 0.000 1.125 18 E HN 0.655 nan 8.360 nan 0.000 0.397 19 T N 3.040 117.295 114.554 -0.497 0.000 2.797 19 T HA 0.493 4.843 4.350 0.000 0.000 0.279 19 T C -0.909 173.320 174.700 -0.785 0.000 0.991 19 T CA -0.506 61.302 62.100 -0.485 0.000 0.979 19 T CB 0.297 68.974 68.868 -0.318 0.000 0.943 19 T HN 0.198 nan 8.240 nan 0.000 0.444 20 F N 1.222 120.707 119.950 -0.775 0.000 2.546 20 F HA 0.695 5.222 4.527 0.000 0.000 0.320 20 F C 0.443 175.778 175.800 -0.775 0.000 1.076 20 F CA -1.270 56.230 58.000 -0.834 0.000 0.928 20 F CB 1.382 39.629 39.000 -1.256 0.000 1.189 20 F HN 0.605 nan 8.300 nan 0.000 0.465 21 A N 2.217 124.906 122.820 -0.219 0.000 2.331 21 A HA 0.593 4.913 4.320 0.000 0.000 0.283 21 A C -0.810 176.799 177.584 0.041 0.000 1.142 21 A CA -0.380 51.600 52.037 -0.095 0.000 0.812 21 A CB -0.089 18.907 19.000 -0.007 0.000 1.074 21 A HN 0.529 nan 8.150 nan 0.000 0.497 22 F N 1.299 121.389 119.950 0.233 0.000 2.563 22 F HA 0.085 4.612 4.527 0.000 0.000 0.363 22 F C 1.445 177.336 175.800 0.151 0.000 1.123 22 F CA 0.790 58.957 58.000 0.279 0.000 1.307 22 F CB 0.569 39.692 39.000 0.205 0.000 1.115 22 F HN 0.608 nan 8.300 nan 0.000 0.592 23 Q N 2.279 122.288 119.800 0.348 0.000 2.386 23 Q HA 0.059 4.399 4.340 0.000 0.000 0.282 23 Q C 1.033 177.117 176.000 0.140 0.000 1.050 23 Q CA 0.402 56.321 55.803 0.192 0.000 0.918 23 Q CB 1.195 30.026 28.738 0.154 0.000 1.266 23 Q HN 0.898 nan 8.270 nan 0.000 0.423 24 A N 4.598 127.469 122.820 0.085 0.000 1.892 24 A HA -0.247 4.073 4.320 0.000 0.000 0.218 24 A C 1.698 179.288 177.584 0.009 0.000 1.188 24 A CA 2.183 54.248 52.037 0.047 0.000 0.631 24 A CB -0.381 18.637 19.000 0.030 0.000 0.822 24 A HN 0.911 nan 8.150 nan 0.000 0.447 25 E N -0.618 119.582 120.200 0.000 0.000 2.208 25 E HA -0.055 4.295 4.350 0.000 0.000 0.193 25 E C 1.803 178.348 176.600 -0.091 0.000 0.988 25 E CA 0.904 57.282 56.400 -0.037 0.000 0.828 25 E CB -0.204 29.483 29.700 -0.021 0.000 0.763 25 E HN 0.720 nan 8.360 nan 0.000 0.478 26 I N 0.969 121.481 120.570 -0.098 0.000 2.353 26 I HA -0.195 3.975 4.170 0.000 0.000 0.248 26 I C 2.498 178.394 176.117 -0.369 0.000 1.119 26 I CA 0.656 61.792 61.300 -0.274 0.000 1.417 26 I CB -0.217 37.660 38.000 -0.205 0.000 1.078 26 I HN 0.081 nan 8.210 nan 0.000 0.421 27 A N 0.236 122.945 122.820 -0.185 0.000 1.908 27 A HA -0.306 4.014 4.320 0.000 0.000 0.218 27 A C 2.313 179.794 177.584 -0.172 0.000 1.181 27 A CA 1.973 53.906 52.037 -0.173 0.000 0.627 27 A CB -0.753 18.251 19.000 0.008 0.000 0.818 27 A HN 0.501 nan 8.150 nan 0.000 0.445 28 Q N -0.965 118.759 119.800 -0.125 0.000 2.084 28 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 28 Q C 2.011 177.926 176.000 -0.143 0.000 0.978 28 Q CA 1.751 57.487 55.803 -0.111 0.000 0.844 28 Q CB -0.250 28.437 28.738 -0.085 0.000 0.898 28 Q HN 0.564 nan 8.270 nan 0.000 0.426 29 L N 0.312 121.426 121.223 -0.182 0.000 2.017 29 L HA -0.165 4.175 4.340 0.000 0.000 0.208 29 L C 2.151 178.908 176.870 -0.187 0.000 1.073 29 L CA 1.829 56.566 54.840 -0.172 0.000 0.745 29 L CB -0.393 41.549 42.059 -0.195 0.000 0.894 29 L HN 0.321 nan 8.230 nan 0.000 0.432 30 M N -1.339 118.078 119.600 -0.305 0.000 2.159 30 M HA -0.190 4.290 4.480 0.000 0.000 0.263 30 M C 2.235 178.424 176.300 -0.186 0.000 1.063 30 M CA 1.829 56.946 55.300 -0.306 0.000 1.110 30 M CB -0.382 31.900 32.600 -0.529 0.000 1.374 30 M HN 0.253 nan 8.290 nan 0.000 0.411 31 S N 0.949 116.555 115.700 -0.158 0.000 2.383 31 S HA -0.100 4.370 4.470 0.000 0.000 0.227 31 S C 1.802 176.364 174.600 -0.063 0.000 1.026 31 S CA 0.990 59.134 58.200 -0.092 0.000 0.981 31 S CB -0.371 62.783 63.200 -0.076 0.000 0.818 31 S HN 0.443 nan 8.310 nan 0.000 0.472 32 L N 1.294 122.470 121.223 -0.078 0.000 2.017 32 L HA -0.061 4.279 4.340 0.000 0.000 0.208 32 L C 2.020 178.865 176.870 -0.042 0.000 1.073 32 L CA 1.416 56.215 54.840 -0.069 0.000 0.745 32 L CB -0.269 41.725 42.059 -0.109 0.000 0.894 32 L HN 0.279 nan 8.230 nan 0.000 0.432 33 I N -0.176 120.376 120.570 -0.031 0.000 2.286 33 I HA -0.340 3.830 4.170 0.000 0.000 0.248 33 I C 2.320 178.457 176.117 0.033 0.000 1.115 33 I CA 1.516 62.822 61.300 0.010 0.000 1.392 33 I CB -0.187 37.843 38.000 0.051 0.000 1.065 33 I HN 0.288 nan 8.210 nan 0.000 0.418 34 I N 0.576 121.162 120.570 0.026 0.000 2.439 34 I HA -0.211 3.960 4.170 0.000 0.000 0.251 34 I C 1.802 177.948 176.117 0.049 0.000 1.139 34 I CA 1.084 62.413 61.300 0.048 0.000 1.438 34 I CB -0.295 37.726 38.000 0.036 0.000 1.085 34 I HN 0.301 nan 8.210 nan 0.000 0.427 35 N N -0.301 118.419 118.700 0.034 0.000 2.388 35 N HA 0.038 4.778 4.740 0.000 0.000 0.176 35 N C 0.463 176.017 175.510 0.074 0.000 1.062 35 N CA 0.374 53.452 53.050 0.047 0.000 0.895 35 N CB 0.122 38.623 38.487 0.024 0.000 1.018 35 N HN 0.138 nan 8.380 nan 0.000 0.456 36 T N 1.844 116.436 114.554 0.064 0.000 2.870 36 T HA 0.072 4.422 4.350 0.000 0.000 0.300 36 T C -0.108 174.695 174.700 0.172 0.000 0.989 36 T CA -0.333 61.825 62.100 0.096 0.000 1.139 36 T CB 0.298 69.187 68.868 0.035 0.000 0.920 36 T HN 0.009 nan 8.240 nan 0.000 0.537 37 F N 5.033 125.034 119.950 0.085 0.000 2.541 37 F HA 0.383 4.910 4.527 0.000 0.000 0.378 37 F C -0.577 175.342 175.800 0.199 0.000 1.068 37 F CA -0.641 57.424 58.000 0.109 0.000 1.199 37 F CB -0.025 39.017 39.000 0.070 0.000 1.091 37 F HN 0.552 nan 8.300 nan 0.000 0.555 38 Y N 4.715 124.629 120.300 -0.644 0.000 2.287 38 Y HA 0.209 4.759 4.550 0.000 0.000 0.321 38 Y C 0.023 175.644 175.900 -0.465 0.000 1.173 38 Y CA -0.655 57.170 58.100 -0.458 0.000 1.124 38 Y CB 1.287 39.653 38.460 -0.157 0.000 1.201 38 Y HN 0.529 nan 8.280 nan 0.000 0.421 39 S N 2.862 118.043 115.700 -0.865 0.000 2.446 39 S HA -0.066 4.404 4.470 0.000 0.000 0.225 39 S C 0.904 175.253 174.600 -0.417 0.000 1.016 39 S CA 0.473 58.346 58.200 -0.545 0.000 0.943 39 S CB -0.145 62.826 63.200 -0.381 0.000 0.786 39 S HN 0.731 nan 8.310 nan 0.000 0.508 40 N N 1.606 119.854 118.700 -0.754 0.000 3.243 40 N HA 0.071 4.811 4.740 0.000 0.000 0.310 40 N C 0.703 176.190 175.510 -0.038 0.000 1.313 40 N CA -0.074 52.743 53.050 -0.387 0.000 1.204 40 N CB 0.019 38.244 38.487 -0.437 0.000 1.483 40 N HN 0.286 nan 8.380 nan 0.000 0.553 41 K N 0.362 120.795 120.400 0.054 0.000 2.288 41 K HA -0.133 4.187 4.320 0.000 0.000 0.201 41 K C 1.668 178.377 176.600 0.182 0.000 1.048 41 K CA 0.786 57.175 56.287 0.169 0.000 0.956 41 K CB 0.160 32.748 32.500 0.146 0.000 0.746 41 K HN 0.558 nan 8.250 nan 0.000 0.461 42 E N 1.792 122.088 120.200 0.160 0.000 2.331 42 E HA -0.212 4.139 4.350 0.000 0.000 0.199 42 E C 1.757 178.213 176.600 -0.240 0.000 1.008 42 E CA 1.131 57.559 56.400 0.048 0.000 0.843 42 E CB -0.724 29.090 29.700 0.191 0.000 0.761 42 E HN 0.537 nan 8.360 nan 0.000 0.507 43 I N -0.260 120.213 120.570 -0.161 0.000 2.700 43 I HA -0.155 4.015 4.170 0.000 0.000 0.261 43 I C 2.382 178.335 176.117 -0.274 0.000 1.219 43 I CA 0.778 61.897 61.300 -0.302 0.000 1.463 43 I CB -0.889 37.031 38.000 -0.134 0.000 1.092 43 I HN 0.091 nan 8.210 nan 0.000 0.452 44 F N 1.395 121.227 119.950 -0.198 0.000 2.154 44 F HA -0.182 4.345 4.527 0.000 0.000 0.301 44 F C 1.970 177.654 175.800 -0.194 0.000 1.087 44 F CA 1.363 59.240 58.000 -0.206 0.000 1.274 44 F CB -0.967 37.878 39.000 -0.258 0.000 1.009 44 F HN 0.124 nan 8.300 nan 0.000 0.485 45 L N 1.164 121.486 121.223 -1.501 0.000 2.072 45 L HA -0.021 4.319 4.340 0.000 0.000 0.205 45 L C 2.797 179.401 176.870 -0.442 0.000 1.079 45 L CA 1.668 55.883 54.840 -1.040 0.000 0.752 45 L CB -0.986 40.444 42.059 -1.047 0.000 0.906 45 L HN 0.303 nan 8.230 nan 0.000 0.436 46 R N -0.607 119.660 120.500 -0.388 0.000 2.091 46 R HA -0.185 4.156 4.340 0.000 0.000 0.238 46 R C 1.963 178.174 176.300 -0.147 0.000 1.136 46 R CA 1.724 57.697 56.100 -0.211 0.000 0.959 46 R CB -0.143 30.011 30.300 -0.243 0.000 0.856 46 R HN 0.392 nan 8.270 nan 0.000 0.437 47 E N 0.669 120.775 120.200 -0.158 0.000 2.106 47 E HA -0.147 4.203 4.350 0.000 0.000 0.192 47 E C 2.138 178.700 176.600 -0.064 0.000 0.984 47 E CA 0.942 57.287 56.400 -0.091 0.000 0.806 47 E CB -0.159 29.495 29.700 -0.077 0.000 0.750 47 E HN 0.438 nan 8.360 nan 0.000 0.458 48 L N 0.293 121.473 121.223 -0.073 0.000 2.109 48 L HA -0.048 4.292 4.340 0.000 0.000 0.207 48 L C 2.513 179.358 176.870 -0.042 0.000 1.086 48 L CA 0.631 55.452 54.840 -0.032 0.000 0.760 48 L CB -0.314 41.740 42.059 -0.008 0.000 0.910 48 L HN 0.058 nan 8.230 nan 0.000 0.437 49 I N -0.712 119.820 120.570 -0.063 0.000 2.286 49 I HA -0.258 3.912 4.170 0.000 0.000 0.248 49 I C 2.579 178.686 176.117 -0.017 0.000 1.115 49 I CA 1.012 62.290 61.300 -0.037 0.000 1.392 49 I CB -0.176 37.802 38.000 -0.037 0.000 1.065 49 I HN 0.168 nan 8.210 nan 0.000 0.418 50 S N 0.837 116.523 115.700 -0.023 0.000 2.368 50 S HA -0.157 4.313 4.470 0.000 0.000 0.225 50 S C 1.732 176.319 174.600 -0.020 0.000 1.030 50 S CA 1.339 59.533 58.200 -0.010 0.000 0.999 50 S CB -0.357 62.832 63.200 -0.019 0.000 0.844 50 S HN 0.438 nan 8.310 nan 0.000 0.459 51 N N 1.527 120.206 118.700 -0.035 0.000 2.120 51 N HA -0.007 4.733 4.740 0.000 0.000 0.188 51 N C 1.856 177.326 175.510 -0.067 0.000 1.024 51 N CA 1.196 54.214 53.050 -0.053 0.000 0.852 51 N CB -0.616 37.839 38.487 -0.053 0.000 1.003 51 N HN 0.230 nan 8.380 nan 0.000 0.424 52 S N -0.174 115.489 115.700 -0.062 0.000 2.368 52 S HA -0.124 4.346 4.470 0.000 0.000 0.225 52 S C 2.065 176.595 174.600 -0.117 0.000 1.030 52 S CA 1.164 59.311 58.200 -0.088 0.000 0.999 52 S CB -0.461 62.698 63.200 -0.068 0.000 0.844 52 S HN 0.402 nan 8.310 nan 0.000 0.459 53 S N 1.414 117.085 115.700 -0.048 0.000 2.370 53 S HA -0.183 4.287 4.470 0.000 0.000 0.226 53 S C 1.464 176.063 174.600 -0.002 0.000 1.033 53 S CA 1.543 59.753 58.200 0.016 0.000 1.011 53 S CB -0.565 62.718 63.200 0.138 0.000 0.852 53 S HN 0.396 nan 8.310 nan 0.000 0.457 54 D N 1.274 121.663 120.400 -0.019 0.000 2.117 54 D HA 0.021 4.661 4.640 0.000 0.000 0.197 54 D C 2.209 178.469 176.300 -0.067 0.000 0.987 54 D CA 1.304 55.286 54.000 -0.029 0.000 0.829 54 D CB -0.659 40.114 40.800 -0.044 0.000 0.961 54 D HN 0.502 nan 8.370 nan 0.000 0.460 55 A N 0.440 123.199 122.820 -0.102 0.000 1.930 55 A HA -0.079 4.241 4.320 0.000 0.000 0.217 55 A C 2.356 179.846 177.584 -0.158 0.000 1.175 55 A CA 0.768 52.734 52.037 -0.119 0.000 0.627 55 A CB -0.672 18.252 19.000 -0.127 0.000 0.815 55 A HN 0.188 nan 8.150 nan 0.000 0.443 56 L N -0.554 120.512 121.223 -0.261 0.000 2.056 56 L HA -0.180 4.161 4.340 0.000 0.000 0.207 56 L C 2.123 178.874 176.870 -0.198 0.000 1.078 56 L CA 1.338 55.920 54.840 -0.429 0.000 0.749 56 L CB -0.649 40.754 42.059 -1.093 0.000 0.901 56 L HN 0.263 nan 8.230 nan 0.000 0.433 57 D N 0.371 120.754 120.400 -0.028 0.000 2.133 57 D HA -0.198 4.442 4.640 0.000 0.000 0.195 57 D C 2.205 178.553 176.300 0.081 0.000 0.997 57 D CA 1.309 55.391 54.000 0.137 0.000 0.840 57 D CB -0.048 40.821 40.800 0.115 0.000 0.947 57 D HN 0.275 nan 8.370 nan 0.000 0.452 58 K N -0.164 120.236 120.400 0.000 0.000 2.057 58 K HA -0.103 4.217 4.320 0.000 0.000 0.206 58 K C 2.160 178.784 176.600 0.041 0.000 1.050 58 K CA 0.487 56.771 56.287 -0.004 0.000 0.935 58 K CB -0.127 32.346 32.500 -0.046 0.000 0.715 58 K HN 0.095 nan 8.250 nan 0.000 0.439 59 I N 1.468 122.032 120.570 -0.011 0.000 2.439 59 I HA -0.196 3.974 4.170 0.000 0.000 0.251 59 I C 2.360 178.493 176.117 0.028 0.000 1.139 59 I CA 1.174 62.462 61.300 -0.021 0.000 1.438 59 I CB -0.153 37.795 38.000 -0.087 0.000 1.085 59 I HN 0.027 nan 8.210 nan 0.000 0.427 60 R N -0.753 119.783 120.500 0.060 0.000 2.070 60 R HA -0.272 4.068 4.340 0.000 0.000 0.233 60 R C 2.500 178.870 176.300 0.117 0.000 1.137 60 R CA 2.133 58.290 56.100 0.095 0.000 0.945 60 R CB -0.841 29.555 30.300 0.160 0.000 0.845 60 R HN 0.451 nan 8.270 nan 0.000 0.430 61 Y N 1.552 121.863 120.300 0.019 0.000 2.114 61 Y HA -0.270 4.281 4.550 0.000 0.000 0.282 61 Y C 2.018 177.919 175.900 0.003 0.000 1.165 61 Y CA 2.292 60.400 58.100 0.012 0.000 1.148 61 Y CB 0.017 38.484 38.460 0.012 0.000 0.972 61 Y HN 0.249 nan 8.280 nan 0.000 0.504 62 E N -0.752 119.579 120.200 0.218 0.000 2.150 62 E HA -0.181 4.169 4.350 0.000 0.000 0.193 62 E C 2.292 178.909 176.600 0.029 0.000 0.985 62 E CA 1.307 57.778 56.400 0.118 0.000 0.814 62 E CB -0.226 29.529 29.700 0.093 0.000 0.752 62 E HN 0.587 nan 8.360 nan 0.000 0.466 63 S N 0.865 116.575 115.700 0.018 0.000 2.447 63 S HA -0.060 4.410 4.470 0.000 0.000 0.233 63 S C 2.039 176.625 174.600 -0.024 0.000 1.006 63 S CA 0.444 58.641 58.200 -0.005 0.000 0.957 63 S CB -0.357 62.842 63.200 -0.002 0.000 0.773 63 S HN 0.176 nan 8.310 nan 0.000 0.507 64 L N 1.757 122.950 121.223 -0.050 0.000 2.141 64 L HA -0.049 4.291 4.340 0.000 0.000 0.209 64 L C 2.995 179.818 176.870 -0.079 0.000 1.094 64 L CA 1.618 56.410 54.840 -0.079 0.000 0.763 64 L CB -1.040 40.932 42.059 -0.145 0.000 0.908 64 L HN 0.647 nan 8.230 nan 0.000 0.437 65 T N -5.502 109.006 114.554 -0.076 0.000 3.023 65 T HA 0.002 4.352 4.350 0.000 0.000 0.249 65 T C 0.569 175.252 174.700 -0.028 0.000 1.050 65 T CA -0.017 62.049 62.100 -0.056 0.000 1.088 65 T CB 0.255 69.088 68.868 -0.058 0.000 0.946 65 T HN 0.029 nan 8.240 nan 0.000 0.480 66 D N 1.768 122.157 120.400 -0.019 0.000 2.363 66 D HA 0.386 5.026 4.640 0.000 0.000 0.258 66 D C -2.374 173.920 176.300 -0.010 0.000 1.259 66 D CA -2.438 51.556 54.000 -0.009 0.000 0.921 66 D CB 1.847 42.647 40.800 0.001 0.000 1.201 66 D HN -0.072 nan 8.370 nan 0.000 0.524 67 P HA -0.121 nan 4.420 nan 0.000 0.221 67 P C 1.318 178.612 177.300 -0.011 0.000 1.145 67 P CA 0.881 63.974 63.100 -0.011 0.000 0.795 67 P CB 0.174 31.868 31.700 -0.011 0.000 0.775 68 S N -0.806 114.889 115.700 -0.008 0.000 2.507 68 S HA -0.071 4.399 4.470 0.000 0.000 0.235 68 S C 1.609 176.202 174.600 -0.013 0.000 0.988 68 S CA 0.733 58.928 58.200 -0.008 0.000 0.944 68 S CB -0.826 62.372 63.200 -0.003 0.000 0.762 68 S HN 0.174 nan 8.310 nan 0.000 0.526 69 K N 0.535 120.925 120.400 -0.017 0.000 2.486 69 K HA 0.257 4.577 4.320 0.000 0.000 0.194 69 K C 1.032 177.606 176.600 -0.044 0.000 1.033 69 K CA 0.417 56.685 56.287 -0.031 0.000 1.004 69 K CB -0.176 32.305 32.500 -0.032 0.000 0.798 69 K HN 0.439 nan 8.250 nan 0.000 0.495 70 L N 0.424 121.628 121.223 -0.031 0.000 2.607 70 L HA 0.021 4.361 4.340 0.000 0.000 0.228 70 L C 0.691 177.545 176.870 -0.026 0.000 1.123 70 L CA -0.075 54.745 54.840 -0.033 0.000 0.890 70 L CB 0.090 42.136 42.059 -0.023 0.000 1.103 70 L HN 0.023 nan 8.230 nan 0.000 0.468 71 D N 0.317 120.704 120.400 -0.021 0.000 2.221 71 D HA -0.156 4.484 4.640 0.000 0.000 0.204 71 D C 2.062 178.351 176.300 -0.017 0.000 0.982 71 D CA 1.519 55.510 54.000 -0.015 0.000 0.857 71 D CB 0.102 40.896 40.800 -0.010 0.000 0.934 71 D HN 0.308 nan 8.370 nan 0.000 0.475 72 S N -0.924 114.760 115.700 -0.027 0.000 2.671 72 S HA 0.410 4.881 4.470 0.000 0.000 0.220 72 S C 0.879 175.458 174.600 -0.034 0.000 0.951 72 S CA 0.077 58.260 58.200 -0.029 0.000 0.932 72 S CB 0.408 63.584 63.200 -0.040 0.000 0.777 72 S HN 0.249 nan 8.310 nan 0.000 0.508 73 G N 0.750 109.530 108.800 -0.033 0.000 2.404 73 G HA2 0.087 4.047 3.960 0.000 0.000 0.230 73 G HA3 0.087 4.047 3.960 0.000 0.000 0.230 73 G C -0.186 174.689 174.900 -0.043 0.000 1.516 73 G CA -0.833 44.245 45.100 -0.036 0.000 1.026 73 G HN 0.095 nan 8.290 nan 0.000 0.660 74 K N 0.165 120.551 120.400 -0.022 0.000 2.211 74 K HA 0.053 4.374 4.320 0.000 0.000 0.201 74 K C 1.095 177.686 176.600 -0.015 0.000 1.052 74 K CA 0.459 56.738 56.287 -0.014 0.000 0.973 74 K CB 0.476 32.978 32.500 0.003 0.000 0.766 74 K HN 0.609 nan 8.250 nan 0.000 0.466 75 E N 1.657 121.847 120.200 -0.017 0.000 2.338 75 E HA 0.100 4.450 4.350 0.000 0.000 0.272 75 E C -1.024 175.493 176.600 -0.138 0.000 1.029 75 E CA -0.159 56.239 56.400 -0.003 0.000 0.872 75 E CB 0.531 30.295 29.700 0.107 0.000 1.015 75 E HN 0.054 nan 8.360 nan 0.000 0.417 76 L N 7.164 128.355 121.223 -0.053 0.000 2.294 76 L HA 0.472 4.812 4.340 0.000 0.000 0.283 76 L C -0.084 176.790 176.870 0.007 0.000 1.015 76 L CA -0.652 54.117 54.840 -0.118 0.000 0.831 76 L CB 0.591 42.654 42.059 0.007 0.000 1.217 76 L HN 0.653 nan 8.230 nan 0.000 0.420 77 H N 2.592 121.656 119.070 -0.010 0.000 2.948 77 H HA 0.648 5.204 4.556 0.000 0.000 0.315 77 H C -1.553 173.769 175.328 -0.011 0.000 1.360 77 H CA -1.081 54.992 56.048 0.042 0.000 1.125 77 H CB 2.278 32.083 29.762 0.071 0.000 1.844 77 H HN 0.346 nan 8.280 nan 0.000 0.529 78 I N 1.483 122.219 120.570 0.278 0.000 2.466 78 I HA 0.244 4.414 4.170 0.000 0.000 0.289 78 I C -0.905 175.275 176.117 0.106 0.000 1.026 78 I CA -0.447 60.943 61.300 0.150 0.000 1.078 78 I CB 1.976 40.021 38.000 0.076 0.000 1.249 78 I HN 0.490 nan 8.210 nan 0.000 0.429 79 N N 6.701 125.421 118.700 0.033 0.000 2.362 79 N HA 0.625 5.365 4.740 0.000 0.000 0.298 79 N C -1.326 174.072 175.510 -0.187 0.000 1.048 79 N CA -0.749 52.236 53.050 -0.108 0.000 0.858 79 N CB 2.094 40.393 38.487 -0.313 0.000 1.218 79 N HN 0.337 nan 8.380 nan 0.000 0.488 80 L N 3.379 124.509 121.223 -0.156 0.000 2.287 80 L HA 0.555 4.895 4.340 0.000 0.000 0.287 80 L C -0.623 176.123 176.870 -0.208 0.000 1.022 80 L CA -0.544 54.219 54.840 -0.128 0.000 0.814 80 L CB 0.988 43.035 42.059 -0.020 0.000 1.217 80 L HN 0.449 nan 8.230 nan 0.000 0.420 81 I N 5.322 125.758 120.570 -0.224 0.000 2.466 81 I HA 0.306 4.476 4.170 0.000 0.000 0.279 81 I C -2.316 173.762 176.117 -0.064 0.000 1.033 81 I CA -1.763 59.410 61.300 -0.212 0.000 1.123 81 I CB 1.894 39.675 38.000 -0.365 0.000 1.237 81 I HN 0.333 nan 8.210 nan 0.000 0.460 82 P HA 0.158 nan 4.420 nan 0.000 0.279 82 P C -0.993 176.323 177.300 0.027 0.000 1.239 82 P CA -0.381 62.736 63.100 0.027 0.000 0.789 82 P CB 1.284 33.016 31.700 0.055 0.000 0.933 83 N N 2.630 121.340 118.700 0.016 0.000 2.577 83 N HA 0.102 4.842 4.740 0.000 0.000 0.275 83 N C 0.581 176.104 175.510 0.021 0.000 1.091 83 N CA -0.341 52.721 53.050 0.020 0.000 0.843 83 N CB 1.047 39.540 38.487 0.010 0.000 1.295 83 N HN 0.175 nan 8.380 nan 0.000 0.530 84 K N 1.518 121.934 120.400 0.027 0.000 2.148 84 K HA -0.107 4.213 4.320 0.000 0.000 0.204 84 K C 1.018 177.634 176.600 0.026 0.000 1.050 84 K CA 1.229 57.531 56.287 0.026 0.000 0.942 84 K CB 0.371 32.885 32.500 0.024 0.000 0.724 84 K HN 0.419 nan 8.250 nan 0.000 0.446 85 Q N 0.905 120.721 119.800 0.027 0.000 2.079 85 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 85 Q C 1.250 177.271 176.000 0.034 0.000 0.974 85 Q CA 1.453 57.273 55.803 0.029 0.000 0.840 85 Q CB 0.042 28.797 28.738 0.028 0.000 0.898 85 Q HN 0.235 nan 8.270 nan 0.000 0.430 86 D N -0.682 119.739 120.400 0.035 0.000 2.348 86 D HA 0.018 4.658 4.640 0.000 0.000 0.211 86 D C -0.114 176.218 176.300 0.053 0.000 0.998 86 D CA 0.108 54.137 54.000 0.049 0.000 0.873 86 D CB 0.126 40.952 40.800 0.043 0.000 0.925 86 D HN 0.119 nan 8.370 nan 0.000 0.524 87 R N 0.963 121.483 120.500 0.034 0.000 3.264 87 R HA -0.162 4.178 4.340 0.000 0.000 0.251 87 R C -0.955 175.348 176.300 0.005 0.000 0.971 87 R CA 0.897 57.015 56.100 0.030 0.000 0.658 87 R CB -2.150 28.177 30.300 0.044 0.000 1.095 87 R HN 0.319 nan 8.270 nan 0.000 0.443 88 T N -1.782 112.753 114.554 -0.031 0.000 2.876 88 T HA 0.620 4.970 4.350 0.000 0.000 0.289 88 T C -0.463 174.197 174.700 -0.068 0.000 1.014 88 T CA -1.135 60.899 62.100 -0.110 0.000 0.986 88 T CB 2.262 71.007 68.868 -0.205 0.000 1.021 88 T HN 0.160 nan 8.240 nan 0.000 0.458 89 L N 2.247 123.425 121.223 -0.075 0.000 2.305 89 L HA 0.682 5.022 4.340 0.000 0.000 0.284 89 L C -0.475 176.360 176.870 -0.058 0.000 1.013 89 L CA -0.007 54.818 54.840 -0.026 0.000 0.819 89 L CB 1.789 43.880 42.059 0.053 0.000 1.227 89 L HN 0.940 nan 8.230 nan 0.000 0.417 90 T N 6.247 120.760 114.554 -0.068 0.000 2.779 90 T HA 0.600 4.951 4.350 0.000 0.000 0.280 90 T C -0.425 174.227 174.700 -0.079 0.000 0.987 90 T CA -0.086 61.965 62.100 -0.082 0.000 0.966 90 T CB 0.790 69.596 68.868 -0.104 0.000 0.933 90 T HN 0.312 nan 8.240 nan 0.000 0.442 91 I N 3.738 124.278 120.570 -0.050 0.000 2.312 91 I HA 0.379 4.549 4.170 0.000 0.000 0.290 91 I C -0.243 175.842 176.117 -0.053 0.000 1.008 91 I CA -0.494 60.777 61.300 -0.049 0.000 1.226 91 I CB 1.339 39.327 38.000 -0.020 0.000 1.371 91 I HN 0.304 nan 8.210 nan 0.000 0.468 92 V N 5.797 125.670 119.914 -0.067 0.000 2.495 92 V HA 0.591 4.711 4.120 0.000 0.000 0.298 92 V C -0.628 175.462 176.094 -0.008 0.000 1.031 92 V CA -0.588 61.686 62.300 -0.044 0.000 0.871 92 V CB 1.819 33.608 31.823 -0.057 0.000 0.988 92 V HN 0.880 nan 8.190 nan 0.000 0.432 93 D N 1.271 121.653 120.400 -0.030 0.000 2.547 93 D HA 0.490 5.130 4.640 0.000 0.000 0.231 93 D C 0.150 176.379 176.300 -0.118 0.000 1.099 93 D CA -0.454 53.510 54.000 -0.060 0.000 0.901 93 D CB 1.974 42.712 40.800 -0.103 0.000 1.478 93 D HN 0.489 nan 8.370 nan 0.000 0.471 94 T N -1.507 112.913 114.554 -0.223 0.000 3.260 94 T HA 0.511 4.862 4.350 0.000 0.000 0.254 94 T C 0.948 175.514 174.700 -0.223 0.000 0.951 94 T CA -0.516 61.438 62.100 -0.242 0.000 0.918 94 T CB -0.356 68.287 68.868 -0.376 0.000 1.098 94 T HN 0.542 nan 8.240 nan 0.000 0.563 95 G N 0.891 109.570 108.800 -0.202 0.000 2.486 95 G HA2 0.395 4.355 3.960 0.000 0.000 0.272 95 G HA3 0.395 4.355 3.960 0.000 0.000 0.272 95 G C 0.821 175.626 174.900 -0.158 0.000 1.426 95 G CA -0.663 44.320 45.100 -0.195 0.000 1.058 95 G HN 0.462 nan 8.290 nan 0.000 0.531 96 I N -0.339 120.147 120.570 -0.140 0.000 2.676 96 I HA 0.200 4.371 4.170 0.000 0.000 0.259 96 I C 1.359 177.382 176.117 -0.156 0.000 1.194 96 I CA 1.417 62.619 61.300 -0.164 0.000 1.473 96 I CB -0.550 37.385 38.000 -0.108 0.000 1.096 96 I HN 0.951 nan 8.210 nan 0.000 0.443 97 G N 1.118 109.877 108.800 -0.069 0.000 2.828 97 G HA2 -0.257 3.703 3.960 0.000 0.000 0.463 97 G HA3 -0.257 3.703 3.960 0.000 0.000 0.463 97 G C -0.519 174.448 174.900 0.113 0.000 1.394 97 G CA -0.248 44.852 45.100 0.000 0.000 0.862 97 G HN 0.240 nan 8.290 nan 0.000 0.540 98 M N 1.099 120.752 119.600 0.089 0.000 2.395 98 M HA 0.472 4.952 4.480 0.000 0.000 0.307 98 M C 0.890 177.203 176.300 0.022 0.000 1.091 98 M CA -0.380 54.935 55.300 0.026 0.000 0.919 98 M CB 2.445 34.993 32.600 -0.088 0.000 1.662 98 M HN 1.064 nan 8.290 nan 0.000 0.440 99 T N -1.603 112.877 114.554 -0.123 0.000 2.726 99 T HA 0.208 4.558 4.350 0.000 0.000 0.294 99 T C 1.000 175.584 174.700 -0.193 0.000 1.013 99 T CA -0.496 61.523 62.100 -0.135 0.000 0.996 99 T CB 1.127 69.847 68.868 -0.246 0.000 1.016 99 T HN 0.832 nan 8.240 nan 0.000 0.529 100 K N 0.274 120.473 120.400 -0.335 0.000 2.063 100 K HA -0.135 4.185 4.320 0.000 0.000 0.208 100 K C 2.448 178.850 176.600 -0.330 0.000 1.048 100 K CA 1.376 57.292 56.287 -0.619 0.000 0.928 100 K CB -0.884 31.066 32.500 -0.916 0.000 0.713 100 K HN 0.724 nan 8.250 nan 0.000 0.442 101 A N 1.548 124.231 122.820 -0.228 0.000 1.902 101 A HA -0.188 4.132 4.320 0.000 0.000 0.217 101 A C 1.692 179.179 177.584 -0.161 0.000 1.181 101 A CA 1.950 53.889 52.037 -0.163 0.000 0.623 101 A CB -0.578 18.350 19.000 -0.120 0.000 0.818 101 A HN 0.397 nan 8.150 nan 0.000 0.443 102 D N -0.007 120.289 120.400 -0.172 0.000 2.104 102 D HA -0.153 4.487 4.640 0.000 0.000 0.194 102 D C 1.948 178.135 176.300 -0.187 0.000 0.994 102 D CA 0.966 54.868 54.000 -0.163 0.000 0.830 102 D CB -0.410 40.294 40.800 -0.160 0.000 0.959 102 D HN 0.410 nan 8.370 nan 0.000 0.452 103 L N 0.446 121.546 121.223 -0.205 0.000 1.970 103 L HA -0.185 4.155 4.340 0.000 0.000 0.212 103 L C 2.515 179.251 176.870 -0.222 0.000 1.071 103 L CA 1.108 55.808 54.840 -0.233 0.000 0.751 103 L CB -0.246 41.712 42.059 -0.168 0.000 0.889 103 L HN 0.031 nan 8.230 nan 0.000 0.432 104 I N -0.244 120.210 120.570 -0.193 0.000 2.252 104 I HA -0.297 3.873 4.170 0.000 0.000 0.245 104 I C 2.050 178.094 176.117 -0.122 0.000 1.102 104 I CA 1.013 62.194 61.300 -0.199 0.000 1.385 104 I CB -0.387 37.399 38.000 -0.357 0.000 1.064 104 I HN 0.363 nan 8.210 nan 0.000 0.414 105 N N 0.952 119.582 118.700 -0.116 0.000 2.270 105 N HA -0.111 4.630 4.740 0.000 0.000 0.181 105 N C 1.299 176.772 175.510 -0.062 0.000 1.016 105 N CA 1.243 54.253 53.050 -0.066 0.000 0.870 105 N CB -0.334 38.112 38.487 -0.068 0.000 0.979 105 N HN 0.446 nan 8.380 nan 0.000 0.431 106 N N -0.673 117.952 118.700 -0.125 0.000 2.294 106 N HA 0.242 4.982 4.740 0.000 0.000 0.186 106 N C 0.058 175.452 175.510 -0.194 0.000 1.107 106 N CA 0.060 53.026 53.050 -0.139 0.000 0.884 106 N CB 0.851 39.230 38.487 -0.180 0.000 1.030 106 N HN 0.026 nan 8.380 nan 0.000 0.482 107 L N -0.133 120.919 121.223 -0.285 0.000 3.100 107 L HA 0.482 4.822 4.340 0.000 0.000 0.259 107 L C 0.644 177.483 176.870 -0.052 0.000 1.316 107 L CA -0.275 54.334 54.840 -0.384 0.000 0.992 107 L CB 0.460 41.879 42.059 -1.066 0.000 1.390 107 L HN 0.282 nan 8.230 nan 0.000 0.550 108 G N -0.408 108.494 108.800 0.170 0.000 3.302 108 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 108 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 108 G C 0.929 176.098 174.900 0.449 0.000 1.008 108 G CA 0.375 45.777 45.100 0.502 0.000 0.852 108 G HN 0.291 nan 8.290 nan 0.000 0.485 109 T N -0.654 114.070 114.554 0.284 0.000 3.065 109 T HA 0.534 4.884 4.350 0.000 0.000 0.252 109 T C 0.821 175.616 174.700 0.158 0.000 1.099 109 T CA 0.370 62.613 62.100 0.239 0.000 1.063 109 T CB 0.246 69.221 68.868 0.179 0.000 0.948 109 T HN 0.329 nan 8.240 nan 0.000 0.506 110 I N 1.672 122.319 120.570 0.130 0.000 2.447 110 I HA 0.577 4.747 4.170 0.000 0.000 0.287 110 I C -0.290 175.882 176.117 0.091 0.000 1.023 110 I CA -1.450 59.903 61.300 0.089 0.000 1.083 110 I CB 1.896 39.928 38.000 0.053 0.000 1.245 110 I HN 0.104 nan 8.210 nan 0.000 0.434 111 A N 6.343 129.209 122.820 0.077 0.000 2.302 111 A HA 0.517 4.837 4.320 0.000 0.000 0.295 111 A C -0.090 177.528 177.584 0.057 0.000 1.235 111 A CA -0.432 51.644 52.037 0.065 0.000 0.876 111 A CB 0.184 19.213 19.000 0.048 0.000 1.133 111 A HN 0.585 nan 8.150 nan 0.000 0.533 112 K N 1.116 121.554 120.400 0.064 0.000 2.230 112 K HA 0.180 4.500 4.320 0.000 0.000 0.253 112 K C 1.645 178.285 176.600 0.066 0.000 1.008 112 K CA 0.695 57.018 56.287 0.060 0.000 0.910 112 K CB 0.524 33.063 32.500 0.066 0.000 0.994 112 K HN 0.771 nan 8.250 nan 0.000 0.495 113 S N -0.284 115.456 115.700 0.066 0.000 2.400 113 S HA -0.127 4.343 4.470 0.000 0.000 0.232 113 S C 1.919 176.588 174.600 0.114 0.000 1.025 113 S CA 1.124 59.369 58.200 0.074 0.000 0.993 113 S CB -0.635 62.605 63.200 0.067 0.000 0.808 113 S HN 0.696 nan 8.310 nan 0.000 0.478 114 G N 0.927 109.817 108.800 0.150 0.000 2.509 114 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 114 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 114 G C 1.274 176.293 174.900 0.198 0.000 1.124 114 G CA 1.112 46.372 45.100 0.266 0.000 0.776 114 G HN 0.555 nan 8.290 nan 0.000 0.547 115 T N 1.079 115.701 114.554 0.114 0.000 2.701 115 T HA -0.105 4.245 4.350 0.000 0.000 0.263 115 T C 2.349 177.063 174.700 0.023 0.000 1.040 115 T CA 1.623 63.763 62.100 0.067 0.000 1.147 115 T CB -0.161 68.723 68.868 0.027 0.000 0.865 115 T HN 0.637 nan 8.240 nan 0.000 0.426 116 K N 1.486 121.892 120.400 0.010 0.000 2.228 116 K HA 0.276 4.596 4.320 0.000 0.000 0.202 116 K C 2.504 179.075 176.600 -0.049 0.000 1.051 116 K CA 0.966 57.235 56.287 -0.030 0.000 0.960 116 K CB -0.297 32.194 32.500 -0.014 0.000 0.743 116 K HN 0.231 nan 8.250 nan 0.000 0.458 117 A N 1.515 124.341 122.820 0.010 0.000 1.908 117 A HA -0.153 4.167 4.320 0.000 0.000 0.218 117 A C 1.989 179.443 177.584 -0.217 0.000 1.181 117 A CA 1.340 53.399 52.037 0.037 0.000 0.627 117 A CB -0.808 18.347 19.000 0.258 0.000 0.818 117 A HN 0.509 nan 8.150 nan 0.000 0.445 118 F N 0.335 119.855 119.950 -0.718 0.000 2.113 118 F HA -0.102 4.425 4.527 0.000 0.000 0.297 118 F C 2.247 177.702 175.800 -0.574 0.000 1.103 118 F CA 1.821 59.065 58.000 -1.260 0.000 1.248 118 F CB -0.442 37.931 39.000 -1.044 0.000 0.999 118 F HN 0.152 nan 8.300 nan 0.000 0.475 119 M N -0.216 119.073 119.600 -0.519 0.000 2.229 119 M HA -0.163 4.317 4.480 0.000 0.000 0.264 119 M C 1.911 178.004 176.300 -0.345 0.000 1.063 119 M CA 1.574 56.576 55.300 -0.497 0.000 1.114 119 M CB -0.563 31.869 32.600 -0.281 0.000 1.387 119 M HN 0.173 nan 8.290 nan 0.000 0.420 120 E N 0.452 120.508 120.200 -0.240 0.000 2.208 120 E HA -0.091 4.259 4.350 0.000 0.000 0.193 120 E C 2.044 178.556 176.600 -0.147 0.000 0.988 120 E CA 0.924 57.235 56.400 -0.149 0.000 0.828 120 E CB -0.012 29.642 29.700 -0.076 0.000 0.763 120 E HN 0.489 nan 8.360 nan 0.000 0.478 121 A N 0.915 123.606 122.820 -0.215 0.000 1.930 121 A HA -0.075 4.245 4.320 0.000 0.000 0.215 121 A C 2.110 179.585 177.584 -0.182 0.000 1.176 121 A CA 0.621 52.580 52.037 -0.131 0.000 0.632 121 A CB -0.403 18.556 19.000 -0.068 0.000 0.819 121 A HN 0.121 nan 8.150 nan 0.000 0.445 122 L N -0.268 120.729 121.223 -0.376 0.000 2.083 122 L HA -0.163 4.177 4.340 0.000 0.000 0.209 122 L C 1.046 177.805 176.870 -0.185 0.000 1.083 122 L CA 0.603 55.243 54.840 -0.333 0.000 0.752 122 L CB -0.542 41.208 42.059 -0.515 0.000 0.899 122 L HN 0.483 nan 8.230 nan 0.000 0.433 123 Q N -0.517 119.180 119.800 -0.171 0.000 2.337 123 Q HA 0.328 4.668 4.340 0.000 0.000 0.270 123 Q C 0.686 176.648 176.000 -0.064 0.000 1.002 123 Q CA 0.457 56.201 55.803 -0.100 0.000 0.888 123 Q CB 0.919 29.602 28.738 -0.091 0.000 1.222 123 Q HN 0.362 nan 8.270 nan 0.000 0.400 124 A N 2.119 124.917 122.820 -0.037 0.000 5.261 124 A HA -0.217 4.103 4.320 0.000 0.000 0.262 124 A C 1.035 178.616 177.584 -0.005 0.000 2.247 124 A CA 0.472 52.501 52.037 -0.014 0.000 0.714 124 A CB -1.990 17.007 19.000 -0.005 0.000 1.055 124 A HN 0.882 nan 8.150 nan 0.000 0.333 125 G N -0.645 108.161 108.800 0.010 0.000 2.559 125 G HA2 0.573 4.533 3.960 0.000 0.000 0.209 125 G HA3 0.573 4.533 3.960 0.000 0.000 0.209 125 G C 1.095 176.016 174.900 0.036 0.000 1.151 125 G CA 1.492 46.609 45.100 0.028 0.000 0.824 125 G HN 2.359 nan 8.290 nan 0.000 0.543 126 A N 1.410 124.253 122.820 0.037 0.000 2.555 126 A HA 0.397 4.718 4.320 0.000 0.000 0.233 126 A C 0.380 177.989 177.584 0.042 0.000 1.060 126 A CA 0.616 52.695 52.037 0.071 0.000 0.759 126 A CB 0.024 19.084 19.000 0.101 0.000 0.995 126 A HN 0.514 nan 8.150 nan 0.000 0.506 127 D N 0.647 121.106 120.400 0.099 0.000 2.392 127 D HA 0.333 4.973 4.640 0.000 0.000 0.246 127 D C 0.773 177.115 176.300 0.070 0.000 1.013 127 D CA -0.680 53.367 54.000 0.078 0.000 0.993 127 D CB 0.935 41.851 40.800 0.193 0.000 1.219 127 D HN 0.340 nan 8.370 nan 0.000 0.538 128 I N 0.486 120.943 120.570 -0.188 0.000 2.614 128 I HA -0.244 3.926 4.170 0.000 0.000 0.258 128 I C 2.363 178.473 176.117 -0.012 0.000 1.189 128 I CA 1.076 62.282 61.300 -0.157 0.000 1.462 128 I CB -0.296 37.244 38.000 -0.767 0.000 1.092 128 I HN 0.427 nan 8.210 nan 0.000 0.442 129 S N 0.882 116.614 115.700 0.054 0.000 2.469 129 S HA -0.137 4.333 4.470 0.000 0.000 0.238 129 S C 1.785 176.442 174.600 0.096 0.000 0.998 129 S CA 0.889 59.164 58.200 0.124 0.000 0.957 129 S CB -0.414 62.910 63.200 0.208 0.000 0.764 129 S HN 0.468 nan 8.310 nan 0.000 0.514 130 M N 0.607 120.308 119.600 0.169 0.000 2.618 130 M HA 0.315 4.795 4.480 0.000 0.000 0.240 130 M C 1.857 178.227 176.300 0.116 0.000 1.123 130 M CA 0.231 55.648 55.300 0.196 0.000 1.060 130 M CB -0.444 32.368 32.600 0.354 0.000 1.535 130 M HN 0.346 nan 8.290 nan 0.000 0.507 131 I N 0.859 121.331 120.570 -0.164 0.000 2.236 131 I HA -0.261 3.909 4.170 0.000 0.000 0.249 131 I C 2.164 178.113 176.117 -0.280 0.000 1.102 131 I CA 1.744 62.595 61.300 -0.748 0.000 1.365 131 I CB -0.195 37.416 38.000 -0.647 0.000 1.051 131 I HN 0.349 nan 8.210 nan 0.000 0.420 132 G N -0.318 108.401 108.800 -0.135 0.000 2.450 132 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 132 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 132 G C 1.452 176.293 174.900 -0.098 0.000 1.130 132 G CA 0.615 45.660 45.100 -0.092 0.000 0.760 132 G HN 0.550 nan 8.290 nan 0.000 0.557 133 Q N -0.804 118.911 119.800 -0.142 0.000 2.364 133 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 133 Q C 1.255 176.975 176.000 -0.468 0.000 0.970 133 Q CA 0.608 56.219 55.803 -0.320 0.000 0.888 133 Q CB -0.077 28.392 28.738 -0.448 0.000 0.951 133 Q HN 0.652 nan 8.270 nan 0.000 0.469 134 F N -1.128 118.747 119.950 -0.125 0.000 2.664 134 F HA 0.306 4.833 4.527 0.000 0.000 0.303 134 F C 1.381 177.140 175.800 -0.067 0.000 1.092 134 F CA 0.249 58.201 58.000 -0.080 0.000 1.305 134 F CB 0.835 39.787 39.000 -0.079 0.000 1.054 134 F HN 0.057 nan 8.300 nan 0.000 0.565 135 G N 0.795 109.616 108.800 0.036 0.000 2.148 135 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 135 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 135 G C 0.532 175.465 174.900 0.055 0.000 0.981 135 G CA 0.500 45.614 45.100 0.023 0.000 0.670 135 G HN 0.595 nan 8.290 nan 0.000 0.528 136 V N -2.470 117.485 119.914 0.068 0.000 2.988 136 V HA 0.711 4.831 4.120 0.000 0.000 0.356 136 V C 1.806 177.975 176.094 0.124 0.000 1.380 136 V CA 0.954 63.355 62.300 0.168 0.000 1.184 136 V CB 0.080 32.035 31.823 0.220 0.000 1.204 136 V HN 0.768 nan 8.190 nan 0.000 0.530 137 G N 0.621 109.430 108.800 0.016 0.000 2.470 137 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 137 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 137 G C 1.113 176.010 174.900 -0.005 0.000 1.121 137 G CA 1.119 46.204 45.100 -0.024 0.000 0.766 137 G HN 0.631 nan 8.290 nan 0.000 0.553 138 F N 1.034 120.873 119.950 -0.185 0.000 2.154 138 F HA -0.170 4.357 4.527 0.000 0.000 0.301 138 F C 2.127 177.777 175.800 -0.251 0.000 1.087 138 F CA 1.157 58.975 58.000 -0.303 0.000 1.274 138 F CB -0.218 38.459 39.000 -0.538 0.000 1.009 138 F HN 0.215 nan 8.300 nan 0.000 0.485 139 Y N 0.536 120.793 120.300 -0.071 0.000 2.571 139 Y HA -0.083 4.467 4.550 0.000 0.000 0.294 139 Y C 2.762 178.635 175.900 -0.046 0.000 1.141 139 Y CA 0.894 58.946 58.100 -0.079 0.000 1.308 139 Y CB -1.151 37.324 38.460 0.025 0.000 1.002 139 Y HN 0.244 nan 8.280 nan 0.000 0.551 140 S N -0.611 115.094 115.700 0.009 0.000 2.507 140 S HA -0.112 4.358 4.470 0.000 0.000 0.235 140 S C 2.204 176.772 174.600 -0.054 0.000 0.988 140 S CA 0.506 58.714 58.200 0.014 0.000 0.944 140 S CB -0.488 62.718 63.200 0.011 0.000 0.762 140 S HN 0.360 nan 8.310 nan 0.000 0.526 141 A N 0.840 123.521 122.820 -0.232 0.000 1.978 141 A HA -0.029 4.291 4.320 0.000 0.000 0.220 141 A C 1.663 178.950 177.584 -0.495 0.000 1.170 141 A CA 1.181 52.958 52.037 -0.432 0.000 0.636 141 A CB -1.054 17.521 19.000 -0.708 0.000 0.810 141 A HN 0.675 nan 8.150 nan 0.000 0.448 142 Y N -0.187 119.999 120.300 -0.190 0.000 2.578 142 Y HA 0.156 4.706 4.550 0.000 0.000 0.297 142 Y C 1.742 177.586 175.900 -0.094 0.000 1.176 142 Y CA 0.125 58.159 58.100 -0.111 0.000 1.315 142 Y CB -0.308 38.126 38.460 -0.043 0.000 1.031 142 Y HN 0.210 nan 8.280 nan 0.000 0.524 143 L N -0.748 120.452 121.223 -0.038 0.000 2.141 143 L HA -0.135 4.206 4.340 0.000 0.000 0.209 143 L C 1.863 178.662 176.870 -0.118 0.000 1.094 143 L CA 1.305 56.126 54.840 -0.032 0.000 0.763 143 L CB -0.233 41.831 42.059 0.008 0.000 0.908 143 L HN 0.302 nan 8.230 nan 0.000 0.437 144 V N -5.452 114.276 119.914 -0.310 0.000 3.548 144 V HA 0.500 4.621 4.120 0.000 0.000 0.279 144 V C 0.579 176.499 176.094 -0.290 0.000 1.446 144 V CA -0.034 62.056 62.300 -0.350 0.000 1.023 144 V CB 0.166 31.538 31.823 -0.751 0.000 0.820 144 V HN 0.086 nan 8.190 nan 0.000 0.438 145 A N 1.393 124.022 122.820 -0.319 0.000 2.330 145 A HA 0.708 5.028 4.320 0.000 0.000 0.327 145 A C 0.863 178.381 177.584 -0.110 0.000 1.155 145 A CA 0.140 52.029 52.037 -0.246 0.000 0.803 145 A CB 1.292 20.065 19.000 -0.378 0.000 1.208 145 A HN 0.517 nan 8.150 nan 0.000 0.477 146 E N 1.486 121.685 120.200 -0.002 0.000 2.250 146 E HA 0.075 4.425 4.350 0.000 0.000 0.192 146 E C 0.444 177.126 176.600 0.136 0.000 0.986 146 E CA 0.621 57.071 56.400 0.083 0.000 0.849 146 E CB 0.216 29.956 29.700 0.067 0.000 0.797 146 E HN 0.473 nan 8.360 nan 0.000 0.482 147 K N 0.687 121.149 120.400 0.103 0.000 2.498 147 K HA 0.418 4.738 4.320 0.000 0.000 0.254 147 K C -1.903 174.811 176.600 0.189 0.000 0.933 147 K CA -0.724 55.657 56.287 0.157 0.000 0.806 147 K CB 2.731 35.244 32.500 0.021 0.000 1.301 147 K HN -0.044 nan 8.250 nan 0.000 0.432 148 V N 2.499 122.560 119.914 0.244 0.000 2.540 148 V HA 0.445 4.565 4.120 0.000 0.000 0.302 148 V C -0.758 175.631 176.094 0.492 0.000 1.035 148 V CA -0.655 61.806 62.300 0.269 0.000 0.873 148 V CB 1.968 33.859 31.823 0.113 0.000 0.992 148 V HN 0.866 nan 8.190 nan 0.000 0.428 149 T N 4.067 118.872 114.554 0.420 0.000 2.792 149 T HA 0.604 4.954 4.350 0.000 0.000 0.280 149 T C -0.515 174.396 174.700 0.352 0.000 0.990 149 T CA -0.424 61.931 62.100 0.425 0.000 0.960 149 T CB 1.650 70.733 68.868 0.358 0.000 0.939 149 T HN 0.343 nan 8.240 nan 0.000 0.439 150 V N 5.162 125.325 119.914 0.414 0.000 2.378 150 V HA 0.455 4.575 4.120 0.000 0.000 0.288 150 V C -0.425 175.779 176.094 0.184 0.000 1.016 150 V CA -0.914 61.508 62.300 0.203 0.000 0.840 150 V CB 1.267 33.083 31.823 -0.013 0.000 0.994 150 V HN 0.737 nan 8.190 nan 0.000 0.431 151 I N 3.892 124.531 120.570 0.115 0.000 2.377 151 I HA 0.598 4.768 4.170 0.000 0.000 0.293 151 I C 0.181 176.337 176.117 0.065 0.000 0.987 151 I CA 0.089 61.453 61.300 0.107 0.000 1.185 151 I CB 1.539 39.588 38.000 0.082 0.000 1.341 151 I HN 0.635 nan 8.210 nan 0.000 0.455 152 T N 5.323 119.930 114.554 0.087 0.000 2.923 152 T HA 0.569 4.919 4.350 0.000 0.000 0.311 152 T C -1.174 173.584 174.700 0.098 0.000 1.183 152 T CA -0.634 61.502 62.100 0.061 0.000 1.020 152 T CB 1.867 70.751 68.868 0.026 0.000 1.165 152 T HN 0.594 nan 8.240 nan 0.000 0.482 153 K N 2.571 123.014 120.400 0.070 0.000 2.541 153 K HA 0.463 4.783 4.320 0.000 0.000 0.250 153 K C -1.592 175.062 176.600 0.091 0.000 0.950 153 K CA -0.735 55.603 56.287 0.086 0.000 0.805 153 K CB 0.862 33.386 32.500 0.039 0.000 1.166 153 K HN 0.694 nan 8.250 nan 0.000 0.430 154 H N 3.516 122.605 119.070 0.031 0.000 2.529 154 H HA 0.359 4.915 4.556 0.000 0.000 0.348 154 H C 0.128 175.466 175.328 0.016 0.000 1.152 154 H CA -0.355 55.700 56.048 0.011 0.000 1.202 154 H CB 1.652 31.419 29.762 0.009 0.000 1.562 154 H HN 0.689 nan 8.280 nan 0.000 0.515 155 N N 1.971 120.601 118.700 -0.115 0.000 2.192 155 N HA -0.155 4.586 4.740 0.000 0.000 0.188 155 N C 0.325 175.947 175.510 0.187 0.000 1.013 155 N CA 1.200 54.260 53.050 0.018 0.000 0.863 155 N CB 0.117 38.554 38.487 -0.083 0.000 0.990 155 N HN 0.595 nan 8.380 nan 0.000 0.430 156 D N -0.254 120.415 120.400 0.448 0.000 2.328 156 D HA 0.080 4.720 4.640 0.000 0.000 0.221 156 D C -0.088 176.291 176.300 0.132 0.000 1.072 156 D CA 0.434 54.565 54.000 0.219 0.000 0.850 156 D CB 0.356 41.238 40.800 0.135 0.000 0.922 156 D HN 0.180 nan 8.370 nan 0.000 0.516 157 D N -0.563 119.936 120.400 0.164 0.000 2.677 157 D HA 0.180 4.820 4.640 0.000 0.000 0.298 157 D C -0.589 175.801 176.300 0.150 0.000 1.250 157 D CA -0.507 53.588 54.000 0.158 0.000 0.888 157 D CB 1.351 42.258 40.800 0.179 0.000 1.397 157 D HN -0.244 nan 8.370 nan 0.000 0.461 158 E N -0.035 120.255 120.200 0.150 0.000 2.351 158 E HA 0.214 4.564 4.350 0.000 0.000 0.255 158 E C -0.278 176.289 176.600 -0.055 0.000 1.188 158 E CA -0.458 55.925 56.400 -0.028 0.000 0.940 158 E CB 0.761 30.333 29.700 -0.213 0.000 1.094 158 E HN 0.212 nan 8.360 nan 0.000 0.474 159 Q N 1.054 120.766 119.800 -0.147 0.000 2.288 159 Q HA 0.157 4.497 4.340 0.000 0.000 0.258 159 Q C -1.647 174.212 176.000 -0.235 0.000 0.957 159 Q CA 0.067 55.822 55.803 -0.080 0.000 0.919 159 Q CB 0.392 29.102 28.738 -0.047 0.000 1.185 159 Q HN 0.373 nan 8.270 nan 0.000 0.408 160 Y N 0.936 121.272 120.300 0.060 0.000 2.562 160 Y HA 0.676 5.226 4.550 0.000 0.000 0.343 160 Y C -0.385 175.578 175.900 0.105 0.000 1.025 160 Y CA -0.916 57.234 58.100 0.082 0.000 1.082 160 Y CB 2.314 40.825 38.460 0.086 0.000 1.264 160 Y HN 0.671 nan 8.280 nan 0.000 0.478 161 A N 2.024 125.029 122.820 0.309 0.000 2.319 161 A HA 0.491 4.811 4.320 0.000 0.000 0.310 161 A C -1.830 175.966 177.584 0.353 0.000 1.152 161 A CA -0.533 51.668 52.037 0.273 0.000 0.783 161 A CB 0.255 19.370 19.000 0.193 0.000 1.184 161 A HN 0.844 nan 8.150 nan 0.000 0.474 162 W N 2.128 123.515 121.300 0.145 0.000 2.496 162 W HA 0.650 5.310 4.660 0.000 0.000 0.327 162 W C -0.144 176.489 176.519 0.191 0.000 1.086 162 W CA -0.135 57.303 57.345 0.156 0.000 1.222 162 W CB 0.924 30.409 29.460 0.041 0.000 1.304 162 W HN 0.750 nan 8.180 nan 0.000 0.547 163 E N 3.732 123.881 120.200 -0.085 0.000 2.335 163 E HA 0.438 4.788 4.350 0.000 0.000 0.280 163 E C -1.846 174.504 176.600 -0.416 0.000 0.918 163 E CA -0.599 55.761 56.400 -0.067 0.000 0.765 163 E CB 2.011 31.753 29.700 0.070 0.000 1.218 163 E HN 0.260 nan 8.360 nan 0.000 0.425 164 S N 1.777 117.385 115.700 -0.153 0.000 2.543 164 S HA 0.359 4.829 4.470 0.000 0.000 0.271 164 S C -0.926 173.856 174.600 0.303 0.000 1.148 164 S CA -0.537 57.681 58.200 0.030 0.000 0.914 164 S CB 1.715 64.966 63.200 0.085 0.000 1.096 164 S HN 0.336 nan 8.310 nan 0.000 0.471 165 S N 2.887 118.723 115.700 0.226 0.000 2.561 165 S HA 0.631 5.101 4.470 0.000 0.000 0.245 165 S C 0.813 175.538 174.600 0.207 0.000 1.001 165 S CA 0.224 58.576 58.200 0.254 0.000 1.002 165 S CB -0.366 62.913 63.200 0.131 0.000 0.805 165 S HN 1.557 nan 8.310 nan 0.000 0.458 166 A N 1.151 124.075 122.820 0.174 0.000 5.823 166 A HA 0.107 4.427 4.320 0.000 0.000 0.273 166 A C 1.398 179.051 177.584 0.114 0.000 2.094 166 A CA 0.561 52.613 52.037 0.025 0.000 0.713 166 A CB -1.807 17.087 19.000 -0.176 0.000 1.132 166 A HN 1.785 nan 8.150 nan 0.000 0.363 167 G N -2.212 106.619 108.800 0.053 0.000 2.155 167 G HA2 0.338 4.298 3.960 0.000 0.000 0.257 167 G HA3 0.338 4.298 3.960 0.000 0.000 0.257 167 G C 1.354 176.320 174.900 0.110 0.000 0.983 167 G CA 1.069 46.208 45.100 0.064 0.000 0.676 167 G HN 3.202 nan 8.290 nan 0.000 0.528 168 G N -2.157 106.774 108.800 0.219 0.000 2.179 168 G HA2 0.215 4.175 3.960 0.000 0.000 0.220 168 G HA3 0.215 4.175 3.960 0.000 0.000 0.220 168 G C 0.515 175.615 174.900 0.333 0.000 0.990 168 G CA 1.300 46.582 45.100 0.303 0.000 0.646 168 G HN 2.546 nan 8.290 nan 0.000 0.517 169 S N -0.479 115.358 115.700 0.228 0.000 2.595 169 S HA 0.928 5.398 4.470 0.000 0.000 0.281 169 S C -0.630 173.889 174.600 -0.135 0.000 1.117 169 S CA -0.286 57.864 58.200 -0.085 0.000 0.873 169 S CB 2.616 65.742 63.200 -0.122 0.000 1.108 169 S HN 1.679 nan 8.310 nan 0.000 0.477 170 F N -1.028 118.635 119.950 -0.479 0.000 2.629 170 F HA 0.887 5.415 4.527 0.000 0.000 0.316 170 F C -0.440 175.162 175.800 -0.330 0.000 1.081 170 F CA -0.740 56.930 58.000 -0.551 0.000 0.954 170 F CB 1.293 39.673 39.000 -1.034 0.000 1.337 170 F HN 0.789 nan 8.300 nan 0.000 0.474 171 T N -0.471 113.983 114.554 -0.166 0.000 2.912 171 T HA 0.818 5.168 4.350 0.000 0.000 0.288 171 T C -1.296 173.479 174.700 0.125 0.000 1.030 171 T CA -0.796 61.278 62.100 -0.045 0.000 1.020 171 T CB 1.682 70.524 68.868 -0.044 0.000 1.056 171 T HN 0.729 nan 8.240 nan 0.000 0.480 172 V N 2.873 122.938 119.914 0.252 0.000 2.638 172 V HA 0.763 4.883 4.120 0.000 0.000 0.306 172 V C -0.158 176.100 176.094 0.273 0.000 1.052 172 V CA -0.994 61.495 62.300 0.314 0.000 0.885 172 V CB 1.669 33.713 31.823 0.369 0.000 0.999 172 V HN 1.167 nan 8.190 nan 0.000 0.424 173 R N 1.386 122.056 120.500 0.283 0.000 2.774 173 R HA 0.638 4.978 4.340 0.000 0.000 0.272 173 R C -0.858 175.593 176.300 0.252 0.000 1.000 173 R CA -0.668 55.573 56.100 0.235 0.000 0.906 173 R CB 1.661 32.039 30.300 0.131 0.000 1.227 173 R HN 0.457 nan 8.270 nan 0.000 0.468 174 T N 1.606 116.224 114.554 0.107 0.000 2.928 174 T HA -0.009 4.341 4.350 0.000 0.000 0.305 174 T C -0.417 174.239 174.700 -0.073 0.000 1.035 174 T CA 0.506 62.509 62.100 -0.162 0.000 1.145 174 T CB 0.500 69.258 68.868 -0.184 0.000 0.963 174 T HN 0.504 nan 8.240 nan 0.000 0.545 175 D N 1.089 121.425 120.400 -0.107 0.000 2.210 175 D HA 0.284 4.924 4.640 0.000 0.000 0.249 175 D C 1.242 177.523 176.300 -0.033 0.000 1.078 175 D CA -0.432 53.554 54.000 -0.023 0.000 0.875 175 D CB 1.040 41.846 40.800 0.010 0.000 1.175 175 D HN 0.520 nan 8.370 nan 0.000 0.440 176 T N 0.112 114.663 114.554 -0.005 0.000 3.040 176 T HA 0.320 4.670 4.350 0.000 0.000 0.250 176 T C 1.177 175.880 174.700 0.005 0.000 1.058 176 T CA -0.125 61.972 62.100 -0.005 0.000 0.988 176 T CB 0.045 68.915 68.868 0.003 0.000 0.993 176 T HN 0.302 nan 8.240 nan 0.000 0.519 177 G N 1.156 109.965 108.800 0.015 0.000 2.583 177 G HA2 0.348 4.308 3.960 0.000 0.000 0.275 177 G HA3 0.348 4.308 3.960 0.000 0.000 0.275 177 G C -0.375 174.534 174.900 0.016 0.000 1.342 177 G CA -0.681 44.432 45.100 0.021 0.000 1.030 177 G HN 0.461 nan 8.290 nan 0.000 0.520 178 E N 0.912 121.124 120.200 0.020 0.000 2.558 178 E HA 0.109 4.459 4.350 0.000 0.000 0.255 178 E C -1.779 174.830 176.600 0.016 0.000 0.968 178 E CA -0.853 55.558 56.400 0.019 0.000 0.939 178 E CB 0.392 30.106 29.700 0.024 0.000 0.921 178 E HN 0.149 nan 8.360 nan 0.000 0.477 179 P HA -0.055 nan 4.420 nan 0.000 0.268 179 P C -0.209 177.099 177.300 0.012 0.000 1.204 179 P CA 0.382 63.487 63.100 0.008 0.000 0.768 179 P CB 0.755 32.458 31.700 0.004 0.000 0.842 180 M N 1.177 120.783 119.600 0.010 0.000 2.492 180 M HA 0.114 4.594 4.480 0.000 0.000 0.255 180 M C 1.598 177.899 176.300 0.002 0.000 1.139 180 M CA 1.047 56.353 55.300 0.010 0.000 1.096 180 M CB -0.229 32.375 32.600 0.008 0.000 1.360 180 M HN 0.711 nan 8.290 nan 0.000 0.480 181 G N 1.868 110.667 108.800 -0.001 0.000 4.655 181 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 181 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 181 G C 0.432 175.317 174.900 -0.024 0.000 1.403 181 G CA 0.441 45.535 45.100 -0.010 0.000 0.931 181 G HN 0.451 nan 8.290 nan 0.000 0.654 182 R N 0.023 120.500 120.500 -0.039 0.000 2.644 182 R HA 0.554 4.894 4.340 0.000 0.000 0.257 182 R C 0.024 176.280 176.300 -0.072 0.000 1.082 182 R CA 0.714 56.778 56.100 -0.060 0.000 0.927 182 R CB 0.894 31.138 30.300 -0.093 0.000 1.258 182 R HN 2.352 nan 8.270 nan 0.000 0.459 183 G N 0.833 109.592 108.800 -0.068 0.000 2.298 183 G HA2 0.012 3.972 3.960 0.000 0.000 0.309 183 G HA3 0.012 3.972 3.960 0.000 0.000 0.309 183 G C -1.494 173.377 174.900 -0.049 0.000 1.279 183 G CA -0.423 44.631 45.100 -0.078 0.000 1.042 183 G HN 0.586 nan 8.290 nan 0.000 0.480 184 T N 0.433 114.952 114.554 -0.058 0.000 2.912 184 T HA 0.640 4.991 4.350 0.000 0.000 0.299 184 T C -0.687 173.989 174.700 -0.039 0.000 1.052 184 T CA -0.554 61.517 62.100 -0.049 0.000 0.996 184 T CB 1.926 70.745 68.868 -0.082 0.000 1.070 184 T HN 0.712 nan 8.240 nan 0.000 0.465 185 K N 2.752 123.141 120.400 -0.018 0.000 2.502 185 K HA 0.634 4.954 4.320 0.000 0.000 0.254 185 K C -1.441 175.164 176.600 0.008 0.000 0.947 185 K CA -0.604 55.676 56.287 -0.011 0.000 0.834 185 K CB 1.201 33.700 32.500 -0.002 0.000 1.112 185 K HN 0.365 nan 8.250 nan 0.000 0.427 186 V N 6.533 126.449 119.914 0.004 0.000 2.350 186 V HA 0.376 4.496 4.120 0.000 0.000 0.276 186 V C -0.051 176.044 176.094 0.002 0.000 1.028 186 V CA -0.673 61.649 62.300 0.036 0.000 0.860 186 V CB 1.077 32.934 31.823 0.057 0.000 0.990 186 V HN 0.687 nan 8.190 nan 0.000 0.453 187 I N 6.343 126.916 120.570 0.006 0.000 2.328 187 I HA 0.371 4.541 4.170 0.000 0.000 0.287 187 I C -0.420 175.598 176.117 -0.165 0.000 1.012 187 I CA -0.314 60.926 61.300 -0.100 0.000 1.195 187 I CB 1.228 39.161 38.000 -0.112 0.000 1.350 187 I HN 0.373 nan 8.210 nan 0.000 0.464 188 L N 6.295 127.397 121.223 -0.202 0.000 2.255 188 L HA 0.323 4.664 4.340 0.000 0.000 0.289 188 L C 0.110 176.826 176.870 -0.257 0.000 1.046 188 L CA -0.537 54.176 54.840 -0.213 0.000 0.816 188 L CB 0.061 41.981 42.059 -0.231 0.000 1.197 188 L HN 0.499 nan 8.230 nan 0.000 0.427 189 H N 5.483 124.512 119.070 -0.068 0.000 3.004 189 H HA 0.254 4.810 4.556 0.000 0.000 0.267 189 H C -0.039 175.251 175.328 -0.063 0.000 1.165 189 H CA -0.348 55.677 56.048 -0.038 0.000 1.450 189 H CB 0.715 30.474 29.762 -0.005 0.000 1.488 189 H HN 0.443 nan 8.280 nan 0.000 0.478 190 L N 3.140 124.370 121.223 0.012 0.000 2.397 190 L HA 0.106 4.446 4.340 0.000 0.000 0.271 190 L C 0.965 177.842 176.870 0.012 0.000 1.148 190 L CA -0.242 54.583 54.840 -0.025 0.000 0.825 190 L CB 0.690 42.743 42.059 -0.010 0.000 1.117 190 L HN 0.399 nan 8.230 nan 0.000 0.456 191 K N 1.424 121.823 120.400 -0.003 0.000 2.336 191 K HA -0.078 4.242 4.320 0.000 0.000 0.262 191 K C 0.953 177.571 176.600 0.031 0.000 0.992 191 K CA 0.028 56.328 56.287 0.021 0.000 0.927 191 K CB 0.589 33.101 32.500 0.020 0.000 0.956 191 K HN 0.536 nan 8.250 nan 0.000 0.495 192 E N 1.423 121.643 120.200 0.033 0.000 2.118 192 E HA -0.233 4.117 4.350 0.000 0.000 0.195 192 E C 0.736 177.354 176.600 0.030 0.000 0.992 192 E CA 1.850 58.268 56.400 0.031 0.000 0.804 192 E CB 0.150 29.867 29.700 0.030 0.000 0.741 192 E HN 0.620 nan 8.360 nan 0.000 0.458 193 D N -0.739 119.682 120.400 0.035 0.000 2.358 193 D HA -0.053 4.587 4.640 0.000 0.000 0.224 193 D C 0.397 176.721 176.300 0.041 0.000 1.123 193 D CA 0.097 54.118 54.000 0.034 0.000 0.833 193 D CB 0.338 41.162 40.800 0.040 0.000 0.946 193 D HN 0.100 nan 8.370 nan 0.000 0.505 194 Q N 0.128 119.961 119.800 0.055 0.000 2.141 194 Q HA 0.091 4.431 4.340 0.000 0.000 0.248 194 Q C 1.074 177.131 176.000 0.095 0.000 0.834 194 Q CA 0.176 56.045 55.803 0.111 0.000 1.096 194 Q CB 0.666 29.501 28.738 0.161 0.000 1.189 194 Q HN 0.437 nan 8.270 nan 0.000 0.471 195 T N -2.538 112.030 114.554 0.023 0.000 3.113 195 T HA -0.116 4.234 4.350 0.000 0.000 0.263 195 T C 1.436 176.109 174.700 -0.044 0.000 1.143 195 T CA 0.940 63.048 62.100 0.013 0.000 1.090 195 T CB 0.006 68.878 68.868 0.007 0.000 0.922 195 T HN 0.496 nan 8.240 nan 0.000 0.521 196 E N 0.360 120.459 120.200 -0.168 0.000 2.204 196 E HA -0.212 4.139 4.350 0.000 0.000 0.195 196 E C 0.816 177.234 176.600 -0.304 0.000 0.990 196 E CA 0.918 57.146 56.400 -0.286 0.000 0.821 196 E CB -0.711 28.724 29.700 -0.442 0.000 0.750 196 E HN 0.669 nan 8.360 nan 0.000 0.477 197 Y N 0.741 121.080 120.300 0.065 0.000 2.477 197 Y HA 0.199 4.749 4.550 0.000 0.000 0.303 197 Y C 1.421 177.367 175.900 0.077 0.000 1.202 197 Y CA 0.265 58.431 58.100 0.109 0.000 1.282 197 Y CB 0.111 38.688 38.460 0.196 0.000 1.071 197 Y HN 0.049 nan 8.280 nan 0.000 0.510 198 L N -0.688 120.600 121.223 0.109 0.000 2.640 198 L HA 0.153 4.493 4.340 0.000 0.000 0.230 198 L C 0.323 177.223 176.870 0.050 0.000 1.123 198 L CA 0.080 54.966 54.840 0.077 0.000 0.900 198 L CB 0.214 42.303 42.059 0.050 0.000 1.146 198 L HN -0.036 nan 8.230 nan 0.000 0.484 199 E N 0.943 121.160 120.200 0.029 0.000 2.227 199 E HA 0.019 4.369 4.350 0.000 0.000 0.282 199 E C 0.557 177.174 176.600 0.028 0.000 1.015 199 E CA -0.020 56.388 56.400 0.013 0.000 0.823 199 E CB 1.894 31.582 29.700 -0.020 0.000 1.081 199 E HN 0.134 nan 8.360 nan 0.000 0.396 200 E N 4.015 124.231 120.200 0.028 0.000 2.049 200 E HA -0.273 4.077 4.350 0.000 0.000 0.198 200 E C 1.715 178.330 176.600 0.024 0.000 1.007 200 E CA 1.674 58.093 56.400 0.032 0.000 0.809 200 E CB 0.146 29.862 29.700 0.027 0.000 0.749 200 E HN 0.465 nan 8.360 nan 0.000 0.450 201 R N 0.066 120.572 120.500 0.011 0.000 2.120 201 R HA -0.129 4.212 4.340 0.000 0.000 0.234 201 R C 2.346 178.651 176.300 0.007 0.000 1.123 201 R CA 1.470 57.573 56.100 0.005 0.000 0.975 201 R CB -0.405 29.893 30.300 -0.004 0.000 0.866 201 R HN -0.021 nan 8.270 nan 0.000 0.446 202 R N 1.465 121.969 120.500 0.007 0.000 2.073 202 R HA 0.095 4.435 4.340 0.000 0.000 0.229 202 R C 2.076 178.413 176.300 0.062 0.000 1.120 202 R CA 1.351 57.458 56.100 0.012 0.000 0.967 202 R CB -0.375 29.901 30.300 -0.041 0.000 0.862 202 R HN 0.356 nan 8.270 nan 0.000 0.436 203 I N 0.406 121.020 120.570 0.074 0.000 2.252 203 I HA -0.233 3.938 4.170 0.000 0.000 0.245 203 I C 2.115 178.259 176.117 0.046 0.000 1.102 203 I CA 1.311 62.662 61.300 0.085 0.000 1.385 203 I CB -0.250 37.801 38.000 0.086 0.000 1.064 203 I HN 0.147 nan 8.210 nan 0.000 0.414 204 K N 0.598 121.017 120.400 0.031 0.000 2.063 204 K HA -0.268 4.053 4.320 0.000 0.000 0.208 204 K C 2.092 178.693 176.600 0.002 0.000 1.048 204 K CA 1.778 58.072 56.287 0.012 0.000 0.928 204 K CB -0.210 32.293 32.500 0.006 0.000 0.713 204 K HN 0.348 nan 8.250 nan 0.000 0.442 205 E N 1.056 121.261 120.200 0.008 0.000 2.077 205 E HA -0.205 4.145 4.350 0.000 0.000 0.193 205 E C 1.954 178.556 176.600 0.003 0.000 0.989 205 E CA 1.176 57.575 56.400 -0.001 0.000 0.800 205 E CB -0.024 29.680 29.700 0.007 0.000 0.746 205 E HN 0.263 nan 8.360 nan 0.000 0.452 206 I N 0.434 121.032 120.570 0.046 0.000 2.252 206 I HA -0.223 3.947 4.170 0.000 0.000 0.245 206 I C 2.406 178.561 176.117 0.064 0.000 1.102 206 I CA 0.572 61.931 61.300 0.098 0.000 1.385 206 I CB -0.119 37.941 38.000 0.099 0.000 1.064 206 I HN 0.058 nan 8.210 nan 0.000 0.414 207 V N 1.137 121.059 119.914 0.014 0.000 2.358 207 V HA -0.296 3.825 4.120 0.000 0.000 0.246 207 V C 2.542 178.611 176.094 -0.042 0.000 1.047 207 V CA 1.903 64.198 62.300 -0.009 0.000 1.035 207 V CB -0.711 31.104 31.823 -0.014 0.000 0.658 207 V HN 0.426 nan 8.190 nan 0.000 0.452 208 K N 0.546 120.911 120.400 -0.058 0.000 2.063 208 K HA -0.269 4.051 4.320 0.000 0.000 0.208 208 K C 2.278 178.796 176.600 -0.138 0.000 1.048 208 K CA 2.066 58.293 56.287 -0.099 0.000 0.928 208 K CB -0.148 32.303 32.500 -0.081 0.000 0.713 208 K HN 0.430 nan 8.250 nan 0.000 0.442 209 K N -0.932 119.373 120.400 -0.159 0.000 2.116 209 K HA -0.118 4.202 4.320 0.000 0.000 0.203 209 K C 1.546 177.918 176.600 -0.379 0.000 1.052 209 K CA 1.200 57.304 56.287 -0.305 0.000 0.952 209 K CB 0.109 32.348 32.500 -0.435 0.000 0.729 209 K HN 0.327 nan 8.250 nan 0.000 0.446 210 H N -1.577 117.463 119.070 -0.050 0.000 2.855 210 H HA 0.245 4.801 4.556 0.000 0.000 0.259 210 H C 0.390 175.695 175.328 -0.037 0.000 0.972 210 H CA 0.307 56.331 56.048 -0.039 0.000 1.213 210 H CB 1.271 31.000 29.762 -0.055 0.000 1.451 210 H HN 0.032 nan 8.280 nan 0.000 0.484 211 S N 2.016 117.739 115.700 0.039 0.000 2.941 211 S HA 0.004 4.474 4.470 0.000 0.000 0.251 211 S C 1.755 176.324 174.600 -0.052 0.000 1.029 211 S CA -0.353 57.857 58.200 0.015 0.000 1.062 211 S CB 0.737 63.944 63.200 0.011 0.000 0.977 211 S HN 0.362 nan 8.310 nan 0.000 0.552 212 Q N 0.547 120.253 119.800 -0.156 0.000 2.226 212 Q HA 0.001 4.341 4.340 0.000 0.000 0.204 212 Q C 0.119 175.837 176.000 -0.469 0.000 0.975 212 Q CA 1.483 57.059 55.803 -0.380 0.000 0.866 212 Q CB -0.561 27.807 28.738 -0.617 0.000 0.915 212 Q HN 0.582 nan 8.270 nan 0.000 0.440 213 F N 1.094 121.043 119.950 -0.001 0.000 2.772 213 F HA 0.348 4.875 4.527 0.000 0.000 0.302 213 F C 0.264 176.060 175.800 -0.008 0.000 1.136 213 F CA -1.308 56.687 58.000 -0.009 0.000 1.322 213 F CB 0.466 39.459 39.000 -0.012 0.000 0.967 213 F HN -0.122 nan 8.300 nan 0.000 0.513 214 I N 0.703 121.344 120.570 0.119 0.000 2.618 214 I HA 0.052 4.222 4.170 0.000 0.000 0.284 214 I C 1.596 177.745 176.117 0.052 0.000 1.146 214 I CA 0.280 61.643 61.300 0.104 0.000 1.425 214 I CB 0.536 38.602 38.000 0.109 0.000 1.383 214 I HN 0.291 nan 8.210 nan 0.000 0.562 215 G N 6.530 115.303 108.800 -0.046 0.000 3.379 215 G HA2 0.102 4.062 3.960 0.000 0.000 0.253 215 G HA3 0.102 4.062 3.960 0.000 0.000 0.253 215 G C -0.208 174.315 174.900 -0.629 0.000 1.262 215 G CA 0.147 45.066 45.100 -0.302 0.000 0.959 215 G HN 0.501 nan 8.290 nan 0.000 0.524 216 Y N -1.222 119.106 120.300 0.046 0.000 2.534 216 Y HA 0.414 4.964 4.550 0.000 0.000 0.345 216 Y C -2.341 173.594 175.900 0.058 0.000 1.031 216 Y CA -2.772 55.359 58.100 0.052 0.000 1.022 216 Y CB 1.788 40.277 38.460 0.048 0.000 1.292 216 Y HN -0.116 nan 8.280 nan 0.000 0.459 217 P HA 0.184 nan 4.420 nan 0.000 0.267 217 P C -0.745 176.643 177.300 0.148 0.000 1.209 217 P CA 0.470 63.657 63.100 0.146 0.000 0.763 217 P CB 0.346 32.130 31.700 0.139 0.000 0.816 218 I N 2.987 123.615 120.570 0.097 0.000 2.328 218 I HA 0.192 4.362 4.170 0.000 0.000 0.287 218 I C 0.183 176.342 176.117 0.070 0.000 1.012 218 I CA -0.214 61.135 61.300 0.082 0.000 1.195 218 I CB 1.234 39.268 38.000 0.057 0.000 1.350 218 I HN 0.160 nan 8.210 nan 0.000 0.464 219 T N 7.187 121.797 114.554 0.093 0.000 2.749 219 T HA 0.344 4.694 4.350 0.000 0.000 0.287 219 T C -0.362 174.470 174.700 0.219 0.000 0.970 219 T CA -0.369 61.813 62.100 0.138 0.000 0.980 219 T CB 1.271 70.244 68.868 0.176 0.000 0.924 219 T HN 0.223 nan 8.240 nan 0.000 0.456 220 L N 5.565 126.894 121.223 0.175 0.000 2.268 220 L HA 0.510 4.850 4.340 0.000 0.000 0.289 220 L C -0.961 176.085 176.870 0.294 0.000 1.064 220 L CA -0.561 54.394 54.840 0.192 0.000 0.824 220 L CB -0.657 41.461 42.059 0.098 0.000 1.202 220 L HN 0.384 nan 8.230 nan 0.000 0.433 221 F N 4.587 124.531 119.950 -0.010 0.000 2.459 221 F HA 0.394 4.921 4.527 0.000 0.000 0.346 221 F C 0.726 176.525 175.800 -0.002 0.000 1.128 221 F CA -0.318 57.676 58.000 -0.010 0.000 1.268 221 F CB 0.783 39.777 39.000 -0.009 0.000 1.161 221 F HN 0.410 nan 8.300 nan 0.000 0.583 222 V N -0.722 119.274 119.914 0.136 0.000 2.994 222 V HA 0.675 4.795 4.120 0.000 0.000 0.318 222 V C -0.536 175.603 176.094 0.075 0.000 1.085 222 V CA -1.002 61.347 62.300 0.082 0.000 0.998 222 V CB 1.887 33.729 31.823 0.031 0.000 1.063 222 V HN 0.721 nan 8.190 nan 0.000 0.447 223 E N 0.473 120.706 120.200 0.056 0.000 2.244 223 E HA 0.463 4.813 4.350 0.000 0.000 0.266 223 E C -1.115 175.500 176.600 0.026 0.000 0.914 223 E CA -1.000 55.427 56.400 0.045 0.000 0.794 223 E CB 2.675 32.402 29.700 0.046 0.000 1.210 223 E HN 0.750 nan 8.360 nan 0.000 0.414 224 K N 1.737 122.149 120.400 0.020 0.000 2.154 224 K HA 0.070 4.391 4.320 0.000 0.000 0.264 224 K C 0.162 176.770 176.600 0.014 0.000 1.008 224 K CA -0.549 55.746 56.287 0.013 0.000 0.937 224 K CB 0.689 33.194 32.500 0.009 0.000 1.002 224 K HN 0.270 nan 8.250 nan 0.000 0.469 225 E N 0.000 120.206 120.200 0.010 0.000 2.725 225 E HA 0.000 4.350 4.350 0.000 0.000 0.291 225 E CA 0.000 56.406 56.400 0.010 0.000 0.976 225 E CB 0.000 29.704 29.700 0.007 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440