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 2bt0_1_B 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 YPITLFVEK 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 0.000 176.618 176.600 0.030 0.000 1.382 16 E CA 0.000 56.412 56.400 0.020 0.000 0.976 16 E CB 0.000 29.712 29.700 0.020 0.000 0.812 17 V N 3.944 123.861 119.914 0.005 0.000 2.370 17 V HA 0.353 4.474 4.120 0.001 0.000 0.279 17 V C 0.097 176.160 176.094 -0.051 0.000 1.029 17 V CA -0.495 61.807 62.300 0.003 0.000 0.870 17 V CB 1.341 33.158 31.823 -0.010 0.000 0.984 17 V HN 0.545 nan 8.190 nan 0.000 0.451 18 E N 2.464 122.637 120.200 -0.045 0.000 2.216 18 E HA 0.526 4.876 4.350 0.001 0.000 0.279 18 E C -0.607 175.784 176.600 -0.348 0.000 0.997 18 E CA -0.448 55.810 56.400 -0.236 0.000 0.817 18 E CB 1.712 31.283 29.700 -0.215 0.000 1.096 18 E HN 0.658 nan 8.360 nan 0.000 0.393 19 T N 2.801 117.009 114.554 -0.576 0.000 2.829 19 T HA 0.534 4.884 4.350 0.001 0.000 0.280 19 T C -0.935 173.256 174.700 -0.849 0.000 0.999 19 T CA -0.551 61.236 62.100 -0.521 0.000 0.983 19 T CB 0.382 69.054 68.868 -0.327 0.000 0.968 19 T HN 0.208 nan 8.240 nan 0.000 0.446 20 F N 0.958 120.484 119.950 -0.706 0.000 2.576 20 F HA 0.683 5.210 4.527 0.001 0.000 0.313 20 F C 0.332 175.650 175.800 -0.803 0.000 1.078 20 F CA -1.320 56.180 58.000 -0.832 0.000 0.921 20 F CB 1.434 39.620 39.000 -1.356 0.000 1.232 20 F HN 0.626 nan 8.300 nan 0.000 0.459 21 A N 2.202 124.880 122.820 -0.238 0.000 2.366 21 A HA 0.571 4.892 4.320 0.001 0.000 0.272 21 A C -0.766 176.863 177.584 0.076 0.000 1.135 21 A CA -0.356 51.629 52.037 -0.088 0.000 0.804 21 A CB -0.183 18.821 19.000 0.007 0.000 1.064 21 A HN 0.523 nan 8.150 nan 0.000 0.499 22 F N 1.140 121.274 119.950 0.307 0.000 2.607 22 F HA 0.061 4.589 4.527 0.001 0.000 0.374 22 F C 1.422 177.337 175.800 0.191 0.000 1.104 22 F CA 0.853 59.069 58.000 0.360 0.000 1.296 22 F CB 0.483 39.639 39.000 0.260 0.000 1.085 22 F HN 0.699 nan 8.300 nan 0.000 0.584 23 Q N 2.155 122.180 119.800 0.375 0.000 2.333 23 Q HA 0.057 4.398 4.340 0.001 0.000 0.299 23 Q C 1.120 177.215 176.000 0.159 0.000 1.067 23 Q CA 0.202 56.130 55.803 0.209 0.000 0.943 23 Q CB 0.940 29.776 28.738 0.163 0.000 1.233 23 Q HN 0.901 nan 8.270 nan 0.000 0.401 24 A N 3.948 126.827 122.820 0.098 0.000 1.940 24 A HA -0.249 4.071 4.320 0.001 0.000 0.219 24 A C 1.596 179.187 177.584 0.010 0.000 1.176 24 A CA 2.066 54.137 52.037 0.057 0.000 0.631 24 A CB -0.353 18.668 19.000 0.036 0.000 0.814 24 A HN 0.916 nan 8.150 nan 0.000 0.446 25 E N -0.249 119.952 120.200 0.001 0.000 2.150 25 E HA -0.085 4.265 4.350 0.001 0.000 0.193 25 E C 1.805 178.344 176.600 -0.101 0.000 0.985 25 E CA 0.850 57.225 56.400 -0.041 0.000 0.814 25 E CB -0.133 29.553 29.700 -0.023 0.000 0.752 25 E HN 0.564 nan 8.360 nan 0.000 0.466 26 I N 0.745 121.255 120.570 -0.101 0.000 2.252 26 I HA -0.168 4.002 4.170 0.001 0.000 0.245 26 I C 2.260 178.147 176.117 -0.384 0.000 1.102 26 I CA 1.196 62.328 61.300 -0.280 0.000 1.385 26 I CB -1.388 36.511 38.000 -0.168 0.000 1.064 26 I HN 0.066 nan 8.210 nan 0.000 0.414 27 A N 0.403 123.103 122.820 -0.200 0.000 1.902 27 A HA -0.242 4.079 4.320 0.001 0.000 0.217 27 A C 2.265 179.740 177.584 -0.182 0.000 1.181 27 A CA 1.503 53.422 52.037 -0.196 0.000 0.623 27 A CB -0.652 18.354 19.000 0.010 0.000 0.818 27 A HN 0.492 nan 8.150 nan 0.000 0.443 28 Q N -1.094 118.625 119.800 -0.134 0.000 2.084 28 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 28 Q C 2.083 177.988 176.000 -0.158 0.000 0.978 28 Q CA 1.489 57.219 55.803 -0.121 0.000 0.844 28 Q CB -0.352 28.329 28.738 -0.094 0.000 0.898 28 Q HN 0.609 nan 8.270 nan 0.000 0.426 29 L N 0.198 121.300 121.223 -0.202 0.000 2.017 29 L HA -0.148 4.192 4.340 0.001 0.000 0.208 29 L C 2.027 178.774 176.870 -0.204 0.000 1.073 29 L CA 1.769 56.489 54.840 -0.200 0.000 0.745 29 L CB -0.394 41.523 42.059 -0.236 0.000 0.894 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 M N -1.036 118.373 119.600 -0.317 0.000 2.108 30 M HA -0.230 4.250 4.480 0.001 0.000 0.261 30 M C 2.207 178.397 176.300 -0.183 0.000 1.066 30 M CA 2.090 57.210 55.300 -0.300 0.000 1.107 30 M CB -0.471 31.825 32.600 -0.507 0.000 1.356 30 M HN 0.282 nan 8.290 nan 0.000 0.406 31 S N 0.672 116.277 115.700 -0.159 0.000 2.383 31 S HA -0.050 4.420 4.470 0.001 0.000 0.227 31 S C 1.822 176.381 174.600 -0.069 0.000 1.026 31 S CA 0.925 59.069 58.200 -0.094 0.000 0.981 31 S CB -0.319 62.834 63.200 -0.078 0.000 0.818 31 S HN 0.337 nan 8.310 nan 0.000 0.472 32 L N 1.080 122.249 121.223 -0.091 0.000 2.012 32 L HA -0.120 4.220 4.340 0.001 0.000 0.210 32 L C 2.134 178.970 176.870 -0.056 0.000 1.073 32 L CA 1.366 56.153 54.840 -0.089 0.000 0.748 32 L CB -0.386 41.586 42.059 -0.145 0.000 0.891 32 L HN 0.307 nan 8.230 nan 0.000 0.431 33 I N -0.807 119.740 120.570 -0.038 0.000 2.252 33 I HA -0.310 3.860 4.170 0.001 0.000 0.245 33 I C 2.256 178.395 176.117 0.036 0.000 1.102 33 I CA 1.358 62.664 61.300 0.010 0.000 1.385 33 I CB -0.118 37.917 38.000 0.058 0.000 1.064 33 I HN 0.195 nan 8.210 nan 0.000 0.414 34 I N 0.630 121.216 120.570 0.027 0.000 2.353 34 I HA -0.237 3.934 4.170 0.001 0.000 0.248 34 I C 1.763 177.907 176.117 0.045 0.000 1.119 34 I CA 1.233 62.561 61.300 0.048 0.000 1.417 34 I CB -0.252 37.766 38.000 0.030 0.000 1.078 34 I HN 0.298 nan 8.210 nan 0.000 0.421 35 N N -0.575 118.142 118.700 0.030 0.000 2.322 35 N HA 0.064 4.805 4.740 0.001 0.000 0.181 35 N C 0.307 175.858 175.510 0.067 0.000 1.088 35 N CA 0.302 53.378 53.050 0.043 0.000 0.885 35 N CB 0.380 38.879 38.487 0.021 0.000 1.013 35 N HN 0.135 nan 8.380 nan 0.000 0.472 36 T N 1.650 116.237 114.554 0.055 0.000 2.851 36 T HA 0.110 4.461 4.350 0.001 0.000 0.298 36 T C -0.160 174.631 174.700 0.152 0.000 0.977 36 T CA -0.322 61.828 62.100 0.084 0.000 1.126 36 T CB 0.394 69.274 68.868 0.020 0.000 0.916 36 T HN -0.008 nan 8.240 nan 0.000 0.529 37 F N 5.095 125.093 119.950 0.080 0.000 2.541 37 F HA 0.354 4.882 4.527 0.000 0.000 0.378 37 F C -0.468 175.444 175.800 0.186 0.000 1.068 37 F CA -0.434 57.627 58.000 0.102 0.000 1.199 37 F CB -0.019 39.019 39.000 0.064 0.000 1.091 37 F HN 0.568 nan 8.300 nan 0.000 0.555 38 Y N 4.700 124.630 120.300 -0.617 0.000 2.265 38 Y HA 0.191 4.742 4.550 0.001 0.000 0.325 38 Y C -0.107 175.544 175.900 -0.414 0.000 1.190 38 Y CA -0.684 57.197 58.100 -0.366 0.000 1.224 38 Y CB 0.782 39.165 38.460 -0.129 0.000 1.200 38 Y HN 0.488 nan 8.280 nan 0.000 0.421 39 S N 2.940 118.157 115.700 -0.806 0.000 2.461 39 S HA -0.074 4.396 4.470 0.001 0.000 0.228 39 S C 0.923 175.232 174.600 -0.485 0.000 1.005 39 S CA 0.611 58.477 58.200 -0.557 0.000 0.942 39 S CB -0.147 62.846 63.200 -0.345 0.000 0.776 39 S HN 0.738 nan 8.310 nan 0.000 0.514 40 N N 1.610 119.788 118.700 -0.871 0.000 3.259 40 N HA 0.083 4.823 4.740 0.001 0.000 0.308 40 N C 0.617 176.012 175.510 -0.192 0.000 1.334 40 N CA -0.103 52.652 53.050 -0.491 0.000 1.202 40 N CB 0.023 38.246 38.487 -0.439 0.000 1.485 40 N HN 0.310 nan 8.380 nan 0.000 0.549 41 K N 0.376 120.752 120.400 -0.040 0.000 2.288 41 K HA -0.135 4.185 4.320 0.001 0.000 0.201 41 K C 1.632 178.320 176.600 0.147 0.000 1.048 41 K CA 0.765 57.128 56.287 0.126 0.000 0.956 41 K CB 0.131 32.693 32.500 0.104 0.000 0.746 41 K HN 0.558 nan 8.250 nan 0.000 0.461 42 E N 1.874 122.151 120.200 0.128 0.000 2.267 42 E HA -0.212 4.138 4.350 0.001 0.000 0.197 42 E C 1.762 178.225 176.600 -0.228 0.000 0.998 42 E CA 1.185 57.606 56.400 0.036 0.000 0.830 42 E CB -0.718 29.105 29.700 0.205 0.000 0.751 42 E HN 0.479 nan 8.360 nan 0.000 0.491 43 I N -0.090 120.374 120.570 -0.177 0.000 2.850 43 I HA -0.122 4.049 4.170 0.001 0.000 0.266 43 I C 2.258 178.204 176.117 -0.286 0.000 1.257 43 I CA 0.729 61.836 61.300 -0.323 0.000 1.465 43 I CB -0.961 36.926 38.000 -0.189 0.000 1.091 43 I HN 0.151 nan 8.210 nan 0.000 0.467 44 F N 0.886 120.712 119.950 -0.208 0.000 2.120 44 F HA -0.188 4.339 4.527 0.001 0.000 0.300 44 F C 1.936 177.614 175.800 -0.204 0.000 1.095 44 F CA 1.488 59.360 58.000 -0.213 0.000 1.249 44 F CB -1.180 37.662 39.000 -0.263 0.000 0.995 44 F HN 0.177 nan 8.300 nan 0.000 0.480 45 L N 1.892 122.200 121.223 -1.525 0.000 2.056 45 L HA -0.071 4.270 4.340 0.001 0.000 0.207 45 L C 2.824 179.414 176.870 -0.467 0.000 1.078 45 L CA 2.185 56.374 54.840 -1.085 0.000 0.749 45 L CB -0.947 40.467 42.059 -1.075 0.000 0.901 45 L HN 0.394 nan 8.230 nan 0.000 0.433 46 R N -1.279 118.988 120.500 -0.387 0.000 2.115 46 R HA -0.076 4.264 4.340 0.001 0.000 0.230 46 R C 1.713 177.917 176.300 -0.159 0.000 1.111 46 R CA 1.269 57.242 56.100 -0.211 0.000 0.976 46 R CB -0.699 29.497 30.300 -0.173 0.000 0.870 46 R HN 0.261 nan 8.270 nan 0.000 0.445 47 E N 1.395 121.490 120.200 -0.174 0.000 2.106 47 E HA -0.080 4.271 4.350 0.001 0.000 0.192 47 E C 2.170 178.721 176.600 -0.082 0.000 0.984 47 E CA 1.024 57.360 56.400 -0.107 0.000 0.806 47 E CB -0.171 29.475 29.700 -0.090 0.000 0.750 47 E HN 0.431 nan 8.360 nan 0.000 0.458 48 L N 0.318 121.484 121.223 -0.094 0.000 2.109 48 L HA -0.066 4.274 4.340 0.001 0.000 0.207 48 L C 2.510 179.339 176.870 -0.068 0.000 1.086 48 L CA 0.698 55.504 54.840 -0.056 0.000 0.760 48 L CB -0.331 41.706 42.059 -0.036 0.000 0.910 48 L HN 0.059 nan 8.230 nan 0.000 0.437 49 I N -0.771 119.745 120.570 -0.091 0.000 2.394 49 I HA -0.234 3.937 4.170 0.001 0.000 0.251 49 I C 2.495 178.589 176.117 -0.038 0.000 1.136 49 I CA 0.964 62.224 61.300 -0.067 0.000 1.425 49 I CB -0.095 37.862 38.000 -0.072 0.000 1.079 49 I HN 0.164 nan 8.210 nan 0.000 0.425 50 S N 0.693 116.370 115.700 -0.039 0.000 2.387 50 S HA -0.106 4.364 4.470 0.001 0.000 0.226 50 S C 1.714 176.299 174.600 -0.026 0.000 1.026 50 S CA 0.951 59.141 58.200 -0.018 0.000 0.972 50 S CB -0.303 62.883 63.200 -0.023 0.000 0.814 50 S HN 0.431 nan 8.310 nan 0.000 0.477 51 N N 1.849 120.524 118.700 -0.043 0.000 2.104 51 N HA -0.035 4.706 4.740 0.001 0.000 0.190 51 N C 1.846 177.315 175.510 -0.068 0.000 1.024 51 N CA 1.231 54.248 53.050 -0.055 0.000 0.853 51 N CB -0.689 37.764 38.487 -0.057 0.000 1.008 51 N HN 0.226 nan 8.380 nan 0.000 0.424 52 S N 0.054 115.710 115.700 -0.073 0.000 2.359 52 S HA -0.138 4.332 4.470 0.001 0.000 0.224 52 S C 2.101 176.623 174.600 -0.130 0.000 1.035 52 S CA 1.242 59.380 58.200 -0.104 0.000 1.018 52 S CB -0.487 62.652 63.200 -0.102 0.000 0.876 52 S HN 0.402 nan 8.310 nan 0.000 0.448 53 S N 1.320 116.983 115.700 -0.061 0.000 2.365 53 S HA -0.200 4.270 4.470 0.001 0.000 0.225 53 S C 1.520 176.121 174.600 0.003 0.000 1.039 53 S CA 1.733 59.941 58.200 0.014 0.000 1.033 53 S CB -0.672 62.613 63.200 0.142 0.000 0.887 53 S HN 0.420 nan 8.310 nan 0.000 0.447 54 D N 1.221 121.618 120.400 -0.006 0.000 2.123 54 D HA -0.037 4.603 4.640 0.001 0.000 0.196 54 D C 2.175 178.455 176.300 -0.034 0.000 0.992 54 D CA 1.380 55.375 54.000 -0.009 0.000 0.833 54 D CB -0.676 40.110 40.800 -0.023 0.000 0.954 54 D HN 0.500 nan 8.370 nan 0.000 0.455 55 A N 0.228 123.005 122.820 -0.073 0.000 1.969 55 A HA -0.070 4.250 4.320 0.001 0.000 0.218 55 A C 2.350 179.868 177.584 -0.111 0.000 1.169 55 A CA 0.751 52.741 52.037 -0.079 0.000 0.635 55 A CB -0.611 18.333 19.000 -0.093 0.000 0.810 55 A HN 0.195 nan 8.150 nan 0.000 0.445 56 L N -0.606 120.487 121.223 -0.216 0.000 2.072 56 L HA -0.147 4.194 4.340 0.001 0.000 0.205 56 L C 2.073 178.855 176.870 -0.147 0.000 1.079 56 L CA 1.181 55.804 54.840 -0.362 0.000 0.752 56 L CB -0.553 40.906 42.059 -1.001 0.000 0.906 56 L HN 0.268 nan 8.230 nan 0.000 0.436 57 D N 0.341 120.743 120.400 0.003 0.000 2.116 57 D HA -0.212 4.428 4.640 0.001 0.000 0.193 57 D C 2.173 178.542 176.300 0.116 0.000 0.998 57 D CA 1.287 55.372 54.000 0.141 0.000 0.836 57 D CB -0.077 40.790 40.800 0.112 0.000 0.951 57 D HN 0.229 nan 8.370 nan 0.000 0.449 58 K N -0.089 120.354 120.400 0.073 0.000 2.026 58 K HA -0.134 4.187 4.320 0.001 0.000 0.208 58 K C 2.193 178.854 176.600 0.101 0.000 1.048 58 K CA 0.530 56.883 56.287 0.111 0.000 0.929 58 K CB -0.255 32.285 32.500 0.065 0.000 0.713 58 K HN 0.096 nan 8.250 nan 0.000 0.439 59 I N 1.399 121.988 120.570 0.031 0.000 2.315 59 I HA -0.209 3.962 4.170 0.001 0.000 0.248 59 I C 2.374 178.512 176.117 0.035 0.000 1.117 59 I CA 1.179 62.478 61.300 -0.000 0.000 1.404 59 I CB -0.194 37.777 38.000 -0.048 0.000 1.071 59 I HN 0.050 nan 8.210 nan 0.000 0.419 60 R N -0.691 119.855 120.500 0.078 0.000 2.080 60 R HA -0.275 4.066 4.340 0.001 0.000 0.236 60 R C 2.469 178.855 176.300 0.144 0.000 1.137 60 R CA 2.165 58.335 56.100 0.117 0.000 0.943 60 R CB -0.778 29.629 30.300 0.179 0.000 0.846 60 R HN 0.448 nan 8.270 nan 0.000 0.431 61 Y N 1.812 122.130 120.300 0.029 0.000 2.145 61 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 61 Y C 1.852 177.759 175.900 0.012 0.000 1.145 61 Y CA 1.918 60.031 58.100 0.021 0.000 1.148 61 Y CB -0.344 38.128 38.460 0.020 0.000 0.981 61 Y HN 0.183 nan 8.280 nan 0.000 0.507 62 E N -0.612 119.514 120.200 -0.123 0.000 2.150 62 E HA -0.166 4.184 4.350 0.001 0.000 0.193 62 E C 2.270 178.779 176.600 -0.151 0.000 0.985 62 E CA 1.350 57.615 56.400 -0.225 0.000 0.814 62 E CB -0.233 29.405 29.700 -0.103 0.000 0.752 62 E HN 0.577 nan 8.360 nan 0.000 0.466 63 S N 0.687 116.343 115.700 -0.073 0.000 2.481 63 S HA -0.044 4.426 4.470 0.001 0.000 0.231 63 S C 2.024 176.597 174.600 -0.046 0.000 0.996 63 S CA 0.286 58.458 58.200 -0.048 0.000 0.942 63 S CB -0.321 62.870 63.200 -0.016 0.000 0.768 63 S HN 0.172 nan 8.310 nan 0.000 0.520 64 L N 1.768 122.959 121.223 -0.055 0.000 2.042 64 L HA -0.087 4.254 4.340 0.001 0.000 0.210 64 L C 3.002 179.836 176.870 -0.061 0.000 1.076 64 L CA 1.818 56.635 54.840 -0.038 0.000 0.749 64 L CB -1.286 40.767 42.059 -0.010 0.000 0.893 64 L HN 0.623 nan 8.230 nan 0.000 0.432 65 T N -5.373 109.115 114.554 -0.110 0.000 3.060 65 T HA 0.019 4.369 4.350 0.001 0.000 0.249 65 T C 0.366 175.024 174.700 -0.071 0.000 1.079 65 T CA -0.037 62.008 62.100 -0.091 0.000 1.013 65 T CB 0.200 68.994 68.868 -0.124 0.000 0.975 65 T HN 0.051 nan 8.240 nan 0.000 0.518 66 D N 1.357 121.715 120.400 -0.071 0.000 2.381 66 D HA 0.341 4.982 4.640 0.001 0.000 0.245 66 D C -2.475 173.800 176.300 -0.042 0.000 1.297 66 D CA -2.191 51.778 54.000 -0.052 0.000 0.931 66 D CB 1.754 42.521 40.800 -0.055 0.000 1.334 66 D HN -0.090 nan 8.370 nan 0.000 0.535 67 P HA -0.091 nan 4.420 nan 0.000 0.228 67 P C 1.299 178.586 177.300 -0.022 0.000 1.151 67 P CA 0.716 63.802 63.100 -0.023 0.000 0.770 67 P CB 0.178 31.868 31.700 -0.016 0.000 0.786 68 S N -0.454 115.232 115.700 -0.024 0.000 2.481 68 S HA -0.063 4.408 4.470 0.001 0.000 0.231 68 S C 1.665 176.247 174.600 -0.029 0.000 0.996 68 S CA 0.580 58.767 58.200 -0.022 0.000 0.942 68 S CB -0.794 62.395 63.200 -0.018 0.000 0.768 68 S HN 0.161 nan 8.310 nan 0.000 0.520 69 K N 0.841 121.218 120.400 -0.038 0.000 2.360 69 K HA 0.138 4.459 4.320 0.001 0.000 0.201 69 K C 1.233 177.802 176.600 -0.051 0.000 1.046 69 K CA 0.789 57.044 56.287 -0.054 0.000 0.945 69 K CB -0.345 32.115 32.500 -0.067 0.000 0.750 69 K HN 0.451 nan 8.250 nan 0.000 0.464 70 L N 0.660 121.862 121.223 -0.034 0.000 2.611 70 L HA 0.004 4.345 4.340 0.001 0.000 0.229 70 L C 0.840 177.699 176.870 -0.019 0.000 1.137 70 L CA -0.078 54.748 54.840 -0.024 0.000 0.901 70 L CB -0.021 42.030 42.059 -0.014 0.000 1.098 70 L HN 0.010 nan 8.230 nan 0.000 0.456 71 D N 0.268 120.655 120.400 -0.020 0.000 2.221 71 D HA -0.149 4.491 4.640 0.001 0.000 0.204 71 D C 2.101 178.393 176.300 -0.013 0.000 0.982 71 D CA 1.530 55.522 54.000 -0.015 0.000 0.857 71 D CB 0.097 40.888 40.800 -0.014 0.000 0.934 71 D HN 0.319 nan 8.370 nan 0.000 0.475 72 S N -0.816 114.872 115.700 -0.019 0.000 2.650 72 S HA 0.396 4.866 4.470 0.001 0.000 0.219 72 S C 0.917 175.513 174.600 -0.008 0.000 0.960 72 S CA 0.114 58.305 58.200 -0.016 0.000 0.925 72 S CB 0.373 63.556 63.200 -0.027 0.000 0.775 72 S HN 0.268 nan 8.310 nan 0.000 0.525 73 G N 0.609 109.405 108.800 -0.005 0.000 2.542 73 G HA2 0.078 4.039 3.960 0.001 0.000 0.391 73 G HA3 0.078 4.039 3.960 0.001 0.000 0.391 73 G C -0.231 174.671 174.900 0.003 0.000 1.551 73 G CA -0.821 44.282 45.100 0.005 0.000 0.946 73 G HN 0.085 nan 8.290 nan 0.000 0.662 74 K N 0.075 120.476 120.400 0.001 0.000 2.262 74 K HA 0.090 4.411 4.320 0.001 0.000 0.200 74 K C 0.991 177.596 176.600 0.008 0.000 1.049 74 K CA 0.223 56.511 56.287 0.002 0.000 0.979 74 K CB 0.399 32.897 32.500 -0.003 0.000 0.773 74 K HN 0.549 nan 8.250 nan 0.000 0.474 75 E N 1.735 121.931 120.200 -0.007 0.000 2.324 75 E HA 0.070 4.420 4.350 0.001 0.000 0.271 75 E C -0.902 175.738 176.600 0.068 0.000 1.028 75 E CA -0.028 56.354 56.400 -0.031 0.000 0.890 75 E CB 0.541 30.119 29.700 -0.204 0.000 1.004 75 E HN 0.118 nan 8.360 nan 0.000 0.431 76 L N 6.644 127.931 121.223 0.106 0.000 2.283 76 L HA 0.392 4.732 4.340 0.001 0.000 0.281 76 L C -0.076 176.948 176.870 0.257 0.000 1.033 76 L CA -0.401 54.520 54.840 0.135 0.000 0.848 76 L CB 0.152 42.287 42.059 0.127 0.000 1.226 76 L HN 0.642 nan 8.230 nan 0.000 0.429 77 H N 1.833 120.901 119.070 -0.003 0.000 2.933 77 H HA 0.739 5.295 4.556 0.001 0.000 0.310 77 H C -1.356 173.967 175.328 -0.008 0.000 1.351 77 H CA -1.167 54.908 56.048 0.045 0.000 1.137 77 H CB 1.832 31.641 29.762 0.077 0.000 1.853 77 H HN 0.269 nan 8.280 nan 0.000 0.539 78 I N 1.273 121.771 120.570 -0.120 0.000 2.466 78 I HA 0.275 4.445 4.170 0.001 0.000 0.289 78 I C -1.037 174.968 176.117 -0.186 0.000 1.026 78 I CA -0.536 60.651 61.300 -0.190 0.000 1.078 78 I CB 1.912 39.870 38.000 -0.071 0.000 1.249 78 I HN 0.577 nan 8.210 nan 0.000 0.429 79 N N 6.705 125.241 118.700 -0.273 0.000 2.362 79 N HA 0.655 5.396 4.740 0.001 0.000 0.298 79 N C -1.339 173.979 175.510 -0.320 0.000 1.048 79 N CA -0.732 52.152 53.050 -0.277 0.000 0.858 79 N CB 2.079 40.300 38.487 -0.444 0.000 1.218 79 N HN 0.346 nan 8.380 nan 0.000 0.488 80 L N 3.288 124.343 121.223 -0.280 0.000 2.325 80 L HA 0.560 4.900 4.340 0.001 0.000 0.281 80 L C -0.768 175.929 176.870 -0.288 0.000 1.004 80 L CA -0.564 54.147 54.840 -0.216 0.000 0.823 80 L CB 1.159 43.168 42.059 -0.083 0.000 1.236 80 L HN 0.453 nan 8.230 nan 0.000 0.415 81 I N 5.322 125.721 120.570 -0.285 0.000 2.495 81 I HA 0.316 4.487 4.170 0.001 0.000 0.277 81 I C -2.326 173.743 176.117 -0.079 0.000 1.045 81 I CA -1.686 59.465 61.300 -0.248 0.000 1.135 81 I CB 1.825 39.596 38.000 -0.382 0.000 1.241 81 I HN 0.329 nan 8.210 nan 0.000 0.469 82 P HA 0.194 nan 4.420 nan 0.000 0.284 82 P C -1.038 176.282 177.300 0.032 0.000 1.253 82 P CA -0.437 62.677 63.100 0.024 0.000 0.800 82 P CB 1.472 33.201 31.700 0.049 0.000 0.961 83 N N 2.509 121.223 118.700 0.023 0.000 2.581 83 N HA 0.111 4.851 4.740 0.001 0.000 0.279 83 N C 0.524 176.050 175.510 0.027 0.000 1.124 83 N CA -0.329 52.738 53.050 0.028 0.000 0.833 83 N CB 1.121 39.621 38.487 0.022 0.000 1.338 83 N HN 0.171 nan 8.380 nan 0.000 0.533 84 K N 1.420 121.838 120.400 0.030 0.000 2.211 84 K HA -0.070 4.250 4.320 0.001 0.000 0.203 84 K C 1.282 177.898 176.600 0.027 0.000 1.050 84 K CA 1.275 57.578 56.287 0.027 0.000 0.945 84 K CB 0.395 32.909 32.500 0.024 0.000 0.732 84 K HN 0.576 nan 8.250 nan 0.000 0.451 85 Q N 0.513 120.330 119.800 0.029 0.000 2.083 85 Q HA -0.125 4.215 4.340 0.001 0.000 0.198 85 Q C 1.124 177.146 176.000 0.036 0.000 0.969 85 Q CA 1.236 57.057 55.803 0.030 0.000 0.838 85 Q CB 0.106 28.863 28.738 0.030 0.000 0.900 85 Q HN 0.245 nan 8.270 nan 0.000 0.436 86 D N -0.047 120.377 120.400 0.039 0.000 2.323 86 D HA -0.011 4.629 4.640 0.001 0.000 0.209 86 D C 0.019 176.354 176.300 0.059 0.000 0.973 86 D CA 0.205 54.236 54.000 0.053 0.000 0.874 86 D CB 0.072 40.901 40.800 0.048 0.000 0.930 86 D HN 0.066 nan 8.370 nan 0.000 0.521 87 R N 0.766 121.290 120.500 0.040 0.000 3.336 87 R HA -0.156 4.185 4.340 0.001 0.000 0.260 87 R C -1.006 175.304 176.300 0.017 0.000 1.032 87 R CA 0.895 57.017 56.100 0.035 0.000 0.693 87 R CB -2.221 28.107 30.300 0.046 0.000 1.134 87 R HN 0.336 nan 8.270 nan 0.000 0.433 88 T N -1.725 112.820 114.554 -0.016 0.000 2.876 88 T HA 0.622 4.973 4.350 0.001 0.000 0.289 88 T C -0.421 174.247 174.700 -0.054 0.000 1.014 88 T CA -1.127 60.922 62.100 -0.086 0.000 0.986 88 T CB 2.340 71.113 68.868 -0.158 0.000 1.021 88 T HN 0.155 nan 8.240 nan 0.000 0.458 89 L N 2.215 123.401 121.223 -0.063 0.000 2.313 89 L HA 0.689 5.029 4.340 0.001 0.000 0.283 89 L C -0.503 176.327 176.870 -0.066 0.000 1.013 89 L CA -0.019 54.805 54.840 -0.027 0.000 0.816 89 L CB 1.805 43.896 42.059 0.053 0.000 1.236 89 L HN 0.938 nan 8.230 nan 0.000 0.419 90 T N 6.281 120.784 114.554 -0.085 0.000 2.792 90 T HA 0.599 4.949 4.350 0.001 0.000 0.280 90 T C -0.409 174.218 174.700 -0.122 0.000 0.990 90 T CA -0.073 61.963 62.100 -0.107 0.000 0.960 90 T CB 0.767 69.559 68.868 -0.127 0.000 0.939 90 T HN 0.329 nan 8.240 nan 0.000 0.439 91 I N 3.803 124.316 120.570 -0.095 0.000 2.312 91 I HA 0.394 4.564 4.170 0.001 0.000 0.290 91 I C -0.242 175.800 176.117 -0.125 0.000 1.008 91 I CA -0.479 60.755 61.300 -0.111 0.000 1.226 91 I CB 1.335 39.292 38.000 -0.071 0.000 1.371 91 I HN 0.311 nan 8.210 nan 0.000 0.468 92 V N 5.295 125.103 119.914 -0.177 0.000 2.555 92 V HA 0.675 4.796 4.120 0.001 0.000 0.302 92 V C -0.675 175.299 176.094 -0.201 0.000 1.038 92 V CA -0.627 61.568 62.300 -0.175 0.000 0.887 92 V CB 1.854 33.555 31.823 -0.203 0.000 0.991 92 V HN 0.869 nan 8.190 nan 0.000 0.434 93 D N 0.639 120.938 120.400 -0.169 0.000 2.552 93 D HA 0.491 5.131 4.640 0.001 0.000 0.239 93 D C 0.064 176.281 176.300 -0.138 0.000 1.139 93 D CA -0.392 53.495 54.000 -0.188 0.000 0.914 93 D CB 1.916 42.615 40.800 -0.168 0.000 1.461 93 D HN 0.514 nan 8.370 nan 0.000 0.462 94 T N -1.800 112.686 114.554 -0.114 0.000 3.258 94 T HA 0.513 4.864 4.350 0.001 0.000 0.259 94 T C 0.974 175.627 174.700 -0.078 0.000 0.963 94 T CA -0.461 61.612 62.100 -0.045 0.000 0.919 94 T CB -0.346 68.561 68.868 0.064 0.000 1.110 94 T HN 0.560 nan 8.240 nan 0.000 0.550 95 G N 0.981 109.712 108.800 -0.116 0.000 2.479 95 G HA2 0.385 4.345 3.960 0.001 0.000 0.275 95 G HA3 0.385 4.345 3.960 0.001 0.000 0.275 95 G C 0.820 175.667 174.900 -0.088 0.000 1.421 95 G CA -0.638 44.388 45.100 -0.123 0.000 1.059 95 G HN 0.440 nan 8.290 nan 0.000 0.535 96 I N -0.268 120.258 120.570 -0.074 0.000 2.676 96 I HA 0.185 4.355 4.170 0.001 0.000 0.259 96 I C 1.452 177.540 176.117 -0.048 0.000 1.194 96 I CA 1.499 62.749 61.300 -0.083 0.000 1.473 96 I CB -0.535 37.447 38.000 -0.029 0.000 1.096 96 I HN 0.976 nan 8.210 nan 0.000 0.443 97 G N 0.965 109.770 108.800 0.007 0.000 2.741 97 G HA2 -0.262 3.698 3.960 0.001 0.000 0.222 97 G HA3 -0.262 3.698 3.960 0.001 0.000 0.222 97 G C -0.439 174.555 174.900 0.156 0.000 1.364 97 G CA -0.168 44.969 45.100 0.062 0.000 0.866 97 G HN 0.226 nan 8.290 nan 0.000 0.555 98 M N 1.018 120.689 119.600 0.118 0.000 2.386 98 M HA 0.436 4.917 4.480 0.001 0.000 0.293 98 M C 0.818 177.132 176.300 0.024 0.000 1.120 98 M CA -0.345 54.967 55.300 0.021 0.000 0.909 98 M CB 2.525 35.077 32.600 -0.079 0.000 1.661 98 M HN 1.101 nan 8.290 nan 0.000 0.452 99 T N -1.420 113.054 114.554 -0.134 0.000 2.701 99 T HA 0.199 4.549 4.350 0.001 0.000 0.303 99 T C 1.028 175.621 174.700 -0.179 0.000 1.030 99 T CA -0.401 61.638 62.100 -0.102 0.000 1.010 99 T CB 1.193 69.939 68.868 -0.202 0.000 1.007 99 T HN 0.796 nan 8.240 nan 0.000 0.532 100 K N 0.341 120.528 120.400 -0.355 0.000 2.009 100 K HA -0.157 4.163 4.320 0.001 0.000 0.210 100 K C 2.566 178.972 176.600 -0.323 0.000 1.049 100 K CA 1.482 57.391 56.287 -0.630 0.000 0.929 100 K CB -0.944 31.090 32.500 -0.776 0.000 0.714 100 K HN 0.738 nan 8.250 nan 0.000 0.440 101 A N 1.564 124.253 122.820 -0.219 0.000 1.940 101 A HA -0.211 4.110 4.320 0.001 0.000 0.219 101 A C 1.672 179.163 177.584 -0.156 0.000 1.176 101 A CA 2.110 54.055 52.037 -0.154 0.000 0.631 101 A CB -0.558 18.378 19.000 -0.108 0.000 0.814 101 A HN 0.400 nan 8.150 nan 0.000 0.446 102 D N -0.067 120.230 120.400 -0.172 0.000 2.117 102 D HA -0.117 4.524 4.640 0.001 0.000 0.197 102 D C 1.951 178.127 176.300 -0.206 0.000 0.987 102 D CA 0.912 54.810 54.000 -0.170 0.000 0.829 102 D CB -0.387 40.311 40.800 -0.170 0.000 0.961 102 D HN 0.433 nan 8.370 nan 0.000 0.460 103 L N 0.345 121.434 121.223 -0.224 0.000 2.012 103 L HA -0.172 4.168 4.340 0.001 0.000 0.210 103 L C 2.482 179.179 176.870 -0.288 0.000 1.073 103 L CA 0.908 55.580 54.840 -0.281 0.000 0.748 103 L CB -0.198 41.754 42.059 -0.178 0.000 0.891 103 L HN 0.030 nan 8.230 nan 0.000 0.431 104 I N -0.498 119.951 120.570 -0.201 0.000 2.286 104 I HA -0.268 3.902 4.170 0.001 0.000 0.245 104 I C 2.189 178.244 176.117 -0.102 0.000 1.104 104 I CA 0.966 62.173 61.300 -0.155 0.000 1.397 104 I CB -0.326 37.526 38.000 -0.246 0.000 1.072 104 I HN 0.330 nan 8.210 nan 0.000 0.417 105 N N 0.902 119.541 118.700 -0.102 0.000 2.171 105 N HA -0.126 4.614 4.740 0.001 0.000 0.184 105 N C 1.567 177.032 175.510 -0.074 0.000 1.021 105 N CA 1.206 54.222 53.050 -0.056 0.000 0.854 105 N CB -0.508 37.946 38.487 -0.055 0.000 0.994 105 N HN 0.326 nan 8.380 nan 0.000 0.426 106 N N 0.767 119.373 118.700 -0.156 0.000 2.216 106 N HA 0.038 4.778 4.740 0.001 0.000 0.183 106 N C 1.649 177.017 175.510 -0.237 0.000 1.017 106 N CA 0.569 53.506 53.050 -0.188 0.000 0.861 106 N CB -0.072 38.259 38.487 -0.260 0.000 0.986 106 N HN 0.276 nan 8.380 nan 0.000 0.428 107 L N -1.460 119.536 121.223 -0.378 0.000 2.556 107 L HA 0.316 4.656 4.340 0.001 0.000 0.226 107 L C 1.792 178.677 176.870 0.026 0.000 1.089 107 L CA 0.307 54.882 54.840 -0.442 0.000 0.864 107 L CB 0.145 41.466 42.059 -1.230 0.000 1.067 107 L HN 0.102 nan 8.230 nan 0.000 0.477 108 G N -0.248 108.525 108.800 -0.046 0.000 2.939 108 G HA2 0.092 4.053 3.960 0.001 0.000 0.216 108 G HA3 0.092 4.053 3.960 0.001 0.000 0.216 108 G C 0.596 175.711 174.900 0.358 0.000 1.125 108 G CA 0.758 45.957 45.100 0.165 0.000 0.766 108 G HN 0.323 nan 8.290 nan 0.000 0.541 109 T N -3.095 111.585 114.554 0.209 0.000 2.865 109 T HA 0.489 4.839 4.350 0.001 0.000 0.294 109 T C 1.147 175.920 174.700 0.121 0.000 1.119 109 T CA -0.678 61.521 62.100 0.165 0.000 1.007 109 T CB 1.488 70.427 68.868 0.118 0.000 1.225 109 T HN -0.157 nan 8.240 nan 0.000 0.515 110 I N 1.331 121.954 120.570 0.088 0.000 2.226 110 I HA 0.047 4.218 4.170 0.001 0.000 0.245 110 I C 2.387 178.544 176.117 0.065 0.000 1.100 110 I CA 1.529 62.871 61.300 0.070 0.000 1.374 110 I CB -1.141 36.890 38.000 0.052 0.000 1.057 110 I HN 1.098 nan 8.210 nan 0.000 0.413 111 A N 1.707 124.558 122.820 0.051 0.000 5.295 111 A HA -0.383 3.938 4.320 0.001 0.000 0.313 111 A C 1.314 178.916 177.584 0.030 0.000 1.912 111 A CA 2.112 54.168 52.037 0.032 0.000 0.714 111 A CB -1.449 17.560 19.000 0.015 0.000 1.319 111 A HN 0.523 nan 8.150 nan 0.000 0.375 112 K N 0.765 121.178 120.400 0.023 0.000 2.410 112 K HA 0.413 4.734 4.320 0.001 0.000 0.200 112 K C 0.581 177.203 176.600 0.036 0.000 1.023 112 K CA 0.809 57.109 56.287 0.023 0.000 1.149 112 K CB -0.049 32.456 32.500 0.010 0.000 0.859 112 K HN 1.043 nan 8.250 nan 0.000 0.514 113 S N -0.097 115.636 115.700 0.054 0.000 2.617 113 S HA 0.288 4.759 4.470 0.001 0.000 0.269 113 S C 0.904 175.564 174.600 0.100 0.000 1.292 113 S CA -0.511 57.736 58.200 0.079 0.000 1.010 113 S CB 1.384 64.647 63.200 0.105 0.000 0.944 113 S HN 0.276 nan 8.310 nan 0.000 0.536 114 G N 0.946 109.835 108.800 0.148 0.000 3.562 114 G HA2 0.247 4.207 3.960 0.001 0.000 0.279 114 G HA3 0.247 4.207 3.960 0.001 0.000 0.279 114 G C 0.762 175.778 174.900 0.192 0.000 1.314 114 G CA -0.179 45.050 45.100 0.215 0.000 1.189 114 G HN 0.766 nan 8.290 nan 0.000 0.562 115 T N 0.315 114.944 114.554 0.125 0.000 2.624 115 T HA -0.211 4.139 4.350 0.001 0.000 0.268 115 T C 2.300 177.027 174.700 0.045 0.000 1.041 115 T CA 1.554 63.706 62.100 0.085 0.000 1.159 115 T CB -0.063 68.824 68.868 0.032 0.000 0.863 115 T HN 0.419 nan 8.240 nan 0.000 0.434 116 K N 0.392 120.812 120.400 0.034 0.000 2.057 116 K HA 0.011 4.331 4.320 0.001 0.000 0.206 116 K C 2.543 179.133 176.600 -0.016 0.000 1.050 116 K CA 1.139 57.426 56.287 0.001 0.000 0.935 116 K CB -0.264 32.245 32.500 0.015 0.000 0.715 116 K HN 0.302 nan 8.250 nan 0.000 0.439 117 A N 0.602 123.444 122.820 0.037 0.000 1.969 117 A HA -0.155 4.165 4.320 0.001 0.000 0.218 117 A C 1.901 179.358 177.584 -0.212 0.000 1.169 117 A CA 1.005 53.066 52.037 0.040 0.000 0.635 117 A CB -0.619 18.532 19.000 0.252 0.000 0.810 117 A HN 0.431 nan 8.150 nan 0.000 0.445 118 F N 0.460 120.041 119.950 -0.614 0.000 2.113 118 F HA -0.120 4.408 4.527 0.001 0.000 0.297 118 F C 2.269 177.754 175.800 -0.526 0.000 1.103 118 F CA 1.722 59.091 58.000 -1.052 0.000 1.248 118 F CB -0.458 38.083 39.000 -0.766 0.000 0.999 118 F HN 0.143 nan 8.300 nan 0.000 0.475 119 M N -0.237 119.119 119.600 -0.406 0.000 2.159 119 M HA -0.203 4.277 4.480 0.001 0.000 0.263 119 M C 2.043 178.151 176.300 -0.320 0.000 1.063 119 M CA 1.773 56.823 55.300 -0.418 0.000 1.110 119 M CB -0.620 31.836 32.600 -0.240 0.000 1.374 119 M HN 0.186 nan 8.290 nan 0.000 0.411 120 E N 0.465 120.532 120.200 -0.222 0.000 2.072 120 E HA -0.136 4.214 4.350 0.001 0.000 0.191 120 E C 2.110 178.616 176.600 -0.157 0.000 0.985 120 E CA 1.188 57.500 56.400 -0.146 0.000 0.801 120 E CB -0.117 29.537 29.700 -0.077 0.000 0.750 120 E HN 0.497 nan 8.360 nan 0.000 0.452 121 A N 1.137 123.832 122.820 -0.208 0.000 1.933 121 A HA -0.151 4.170 4.320 0.001 0.000 0.218 121 A C 2.151 179.632 177.584 -0.171 0.000 1.175 121 A CA 0.990 52.944 52.037 -0.137 0.000 0.628 121 A CB -0.592 18.346 19.000 -0.104 0.000 0.814 121 A HN 0.143 nan 8.150 nan 0.000 0.444 122 L N -0.904 120.118 121.223 -0.335 0.000 2.191 122 L HA -0.217 4.123 4.340 0.001 0.000 0.212 122 L C 2.610 179.373 176.870 -0.179 0.000 1.103 122 L CA 1.206 55.864 54.840 -0.304 0.000 0.769 122 L CB -0.490 41.276 42.059 -0.487 0.000 0.908 122 L HN 0.495 nan 8.230 nan 0.000 0.438 123 Q N -0.335 119.370 119.800 -0.160 0.000 2.378 123 Q HA 0.030 4.371 4.340 0.001 0.000 0.205 123 Q C 1.367 177.331 176.000 -0.060 0.000 0.954 123 Q CA 0.894 56.638 55.803 -0.098 0.000 0.901 123 Q CB 0.143 28.826 28.738 -0.092 0.000 0.981 123 Q HN 0.476 nan 8.270 nan 0.000 0.483 124 A N -0.543 122.245 122.820 -0.052 0.000 2.701 124 A HA 0.547 4.867 4.320 0.001 0.000 0.297 124 A C 0.955 178.539 177.584 -0.000 0.000 1.197 124 A CA 0.316 52.342 52.037 -0.019 0.000 0.963 124 A CB 0.062 19.057 19.000 -0.008 0.000 1.175 124 A HN 0.315 nan 8.150 nan 0.000 0.531 125 G N -1.282 107.515 108.800 -0.005 0.000 2.213 125 G HA2 0.113 4.074 3.960 0.001 0.000 0.226 125 G HA3 0.113 4.074 3.960 0.001 0.000 0.226 125 G C 0.647 175.568 174.900 0.034 0.000 0.992 125 G CA 0.055 45.166 45.100 0.018 0.000 0.632 125 G HN 1.700 nan 8.290 nan 0.000 0.511 126 A N 0.861 123.698 122.820 0.029 0.000 2.406 126 A HA 0.555 4.875 4.320 0.001 0.000 0.243 126 A C 0.481 178.089 177.584 0.040 0.000 1.082 126 A CA 0.742 52.821 52.037 0.071 0.000 0.786 126 A CB 0.227 19.291 19.000 0.105 0.000 1.029 126 A HN 0.897 nan 8.150 nan 0.000 0.495 127 D N -0.069 120.387 120.400 0.093 0.000 2.450 127 D HA 0.338 4.978 4.640 0.001 0.000 0.238 127 D C 0.576 176.914 176.300 0.063 0.000 1.020 127 D CA -0.625 53.404 54.000 0.049 0.000 1.010 127 D CB 1.168 42.041 40.800 0.121 0.000 1.342 127 D HN 0.308 nan 8.370 nan 0.000 0.530 128 I N 0.593 121.054 120.570 -0.181 0.000 2.567 128 I HA -0.263 3.908 4.170 0.001 0.000 0.257 128 I C 2.479 178.552 176.117 -0.073 0.000 1.184 128 I CA 1.258 62.449 61.300 -0.182 0.000 1.451 128 I CB -0.233 37.308 38.000 -0.766 0.000 1.089 128 I HN 0.447 nan 8.210 nan 0.000 0.441 129 S N 0.681 116.392 115.700 0.019 0.000 2.469 129 S HA -0.153 4.318 4.470 0.001 0.000 0.238 129 S C 1.729 176.383 174.600 0.089 0.000 0.998 129 S CA 0.938 59.215 58.200 0.129 0.000 0.957 129 S CB -0.448 62.882 63.200 0.215 0.000 0.764 129 S HN 0.467 nan 8.310 nan 0.000 0.514 130 M N 0.552 120.240 119.600 0.147 0.000 2.563 130 M HA 0.368 4.849 4.480 0.001 0.000 0.231 130 M C 1.671 178.051 176.300 0.133 0.000 1.136 130 M CA 0.091 55.499 55.300 0.181 0.000 1.026 130 M CB -0.331 32.462 32.600 0.321 0.000 1.597 130 M HN 0.331 nan 8.290 nan 0.000 0.495 131 I N 0.562 121.069 120.570 -0.105 0.000 2.315 131 I HA -0.230 3.940 4.170 0.001 0.000 0.251 131 I C 2.150 178.120 176.117 -0.246 0.000 1.125 131 I CA 1.538 62.496 61.300 -0.570 0.000 1.392 131 I CB -0.091 37.623 38.000 -0.477 0.000 1.065 131 I HN 0.371 nan 8.210 nan 0.000 0.424 132 G N -0.378 108.343 108.800 -0.131 0.000 2.448 132 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 132 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 132 G C 1.420 176.234 174.900 -0.144 0.000 1.127 132 G CA 0.363 45.399 45.100 -0.108 0.000 0.766 132 G HN 0.522 nan 8.290 nan 0.000 0.552 133 Q N -0.853 118.813 119.800 -0.224 0.000 2.439 133 Q HA -0.011 4.329 4.340 0.001 0.000 0.211 133 Q C 0.812 176.398 176.000 -0.689 0.000 0.978 133 Q CA 0.652 56.164 55.803 -0.486 0.000 0.897 133 Q CB -0.077 28.236 28.738 -0.709 0.000 0.956 133 Q HN 0.658 nan 8.270 nan 0.000 0.483 134 F N -1.453 118.409 119.950 -0.146 0.000 2.724 134 F HA 0.337 4.864 4.527 0.001 0.000 0.310 134 F C 1.150 176.897 175.800 -0.088 0.000 1.107 134 F CA 0.046 57.980 58.000 -0.109 0.000 1.218 134 F CB 1.073 39.988 39.000 -0.142 0.000 1.042 134 F HN 0.001 nan 8.300 nan 0.000 0.540 135 G N 1.177 109.991 108.800 0.024 0.000 2.179 135 G HA2 -0.272 3.688 3.960 0.001 0.000 0.257 135 G HA3 -0.272 3.688 3.960 0.001 0.000 0.257 135 G C 0.488 175.424 174.900 0.060 0.000 1.010 135 G CA 0.638 45.752 45.100 0.023 0.000 0.736 135 G HN 0.678 nan 8.290 nan 0.000 0.513 136 V N -3.153 116.794 119.914 0.056 0.000 3.078 136 V HA 0.670 4.790 4.120 0.001 0.000 0.344 136 V C 1.952 178.120 176.094 0.123 0.000 1.409 136 V CA 0.960 63.364 62.300 0.173 0.000 1.146 136 V CB 0.027 31.976 31.823 0.210 0.000 1.126 136 V HN 0.769 nan 8.190 nan 0.000 0.513 137 G N 0.973 109.778 108.800 0.007 0.000 2.475 137 G HA2 -0.317 3.643 3.960 0.001 0.000 0.220 137 G HA3 -0.317 3.643 3.960 0.001 0.000 0.220 137 G C 1.167 176.050 174.900 -0.028 0.000 1.125 137 G CA 1.377 46.459 45.100 -0.030 0.000 0.755 137 G HN 0.623 nan 8.290 nan 0.000 0.565 138 F N 1.115 120.941 119.950 -0.207 0.000 2.115 138 F HA -0.196 4.332 4.527 0.001 0.000 0.300 138 F C 2.265 177.911 175.800 -0.258 0.000 1.092 138 F CA 1.320 59.123 58.000 -0.329 0.000 1.245 138 F CB -0.342 38.307 39.000 -0.586 0.000 0.995 138 F HN 0.236 nan 8.300 nan 0.000 0.481 139 Y N 0.605 120.824 120.300 -0.135 0.000 2.497 139 Y HA -0.115 4.436 4.550 0.001 0.000 0.292 139 Y C 2.849 178.712 175.900 -0.062 0.000 1.137 139 Y CA 0.966 58.995 58.100 -0.118 0.000 1.285 139 Y CB -1.332 37.139 38.460 0.018 0.000 0.991 139 Y HN 0.249 nan 8.280 nan 0.000 0.556 140 S N -0.182 115.527 115.700 0.015 0.000 2.469 140 S HA -0.195 4.276 4.470 0.001 0.000 0.238 140 S C 2.245 176.815 174.600 -0.050 0.000 0.998 140 S CA 0.600 58.812 58.200 0.020 0.000 0.957 140 S CB -0.630 62.586 63.200 0.026 0.000 0.764 140 S HN 0.393 nan 8.310 nan 0.000 0.514 141 A N 0.941 123.624 122.820 -0.228 0.000 1.986 141 A HA -0.094 4.226 4.320 0.001 0.000 0.220 141 A C 1.815 179.099 177.584 -0.500 0.000 1.171 141 A CA 1.528 53.309 52.037 -0.427 0.000 0.640 141 A CB -1.177 17.401 19.000 -0.704 0.000 0.811 141 A HN 0.685 nan 8.150 nan 0.000 0.451 142 Y N -0.121 120.070 120.300 -0.181 0.000 2.616 142 Y HA 0.073 4.623 4.550 0.001 0.000 0.296 142 Y C 1.879 177.726 175.900 -0.088 0.000 1.154 142 Y CA 0.474 58.513 58.100 -0.102 0.000 1.325 142 Y CB -0.372 38.064 38.460 -0.039 0.000 1.007 142 Y HN 0.217 nan 8.280 nan 0.000 0.542 143 L N -0.745 120.465 121.223 -0.022 0.000 2.131 143 L HA -0.162 4.179 4.340 0.001 0.000 0.210 143 L C 1.984 178.786 176.870 -0.114 0.000 1.092 143 L CA 1.418 56.245 54.840 -0.022 0.000 0.759 143 L CB -0.431 41.642 42.059 0.024 0.000 0.903 143 L HN 0.295 nan 8.230 nan 0.000 0.435 144 V N -5.084 114.649 119.914 -0.302 0.000 3.562 144 V HA 0.489 4.609 4.120 0.001 0.000 0.270 144 V C 0.678 176.608 176.094 -0.273 0.000 1.418 144 V CA 0.003 62.095 62.300 -0.346 0.000 1.033 144 V CB 0.135 31.516 31.823 -0.737 0.000 0.820 144 V HN 0.099 nan 8.190 nan 0.000 0.441 145 A N 1.314 123.957 122.820 -0.295 0.000 2.318 145 A HA 0.634 4.954 4.320 0.001 0.000 0.324 145 A C 0.995 178.531 177.584 -0.080 0.000 1.170 145 A CA 0.205 52.106 52.037 -0.227 0.000 0.810 145 A CB 1.240 20.018 19.000 -0.371 0.000 1.198 145 A HN 0.473 nan 8.150 nan 0.000 0.484 146 E N 2.243 122.453 120.200 0.016 0.000 2.112 146 E HA -0.050 4.301 4.350 0.001 0.000 0.190 146 E C 0.435 177.125 176.600 0.149 0.000 0.979 146 E CA 0.997 57.452 56.400 0.092 0.000 0.814 146 E CB 0.133 29.874 29.700 0.067 0.000 0.762 146 E HN 0.528 nan 8.360 nan 0.000 0.460 147 K N 0.341 120.815 120.400 0.124 0.000 2.464 147 K HA 0.432 4.752 4.320 0.001 0.000 0.253 147 K C -1.827 174.904 176.600 0.219 0.000 0.933 147 K CA -0.770 55.624 56.287 0.179 0.000 0.801 147 K CB 2.599 35.112 32.500 0.022 0.000 1.271 147 K HN -0.050 nan 8.250 nan 0.000 0.430 148 V N 2.425 122.502 119.914 0.271 0.000 2.531 148 V HA 0.404 4.524 4.120 0.001 0.000 0.301 148 V C -0.785 175.597 176.094 0.480 0.000 1.034 148 V CA -0.726 61.747 62.300 0.290 0.000 0.865 148 V CB 1.933 33.850 31.823 0.156 0.000 0.995 148 V HN 0.862 nan 8.190 nan 0.000 0.424 149 T N 4.156 118.951 114.554 0.402 0.000 2.797 149 T HA 0.610 4.960 4.350 0.001 0.000 0.279 149 T C -0.447 174.468 174.700 0.359 0.000 0.991 149 T CA -0.415 61.925 62.100 0.400 0.000 0.979 149 T CB 1.626 70.691 68.868 0.328 0.000 0.943 149 T HN 0.361 nan 8.240 nan 0.000 0.444 150 V N 4.969 125.146 119.914 0.438 0.000 2.378 150 V HA 0.488 4.608 4.120 0.001 0.000 0.288 150 V C -0.265 175.948 176.094 0.198 0.000 1.016 150 V CA -0.775 61.666 62.300 0.235 0.000 0.840 150 V CB 1.077 32.931 31.823 0.053 0.000 0.994 150 V HN 0.796 nan 8.190 nan 0.000 0.431 151 I N 3.895 124.538 120.570 0.122 0.000 2.377 151 I HA 0.644 4.814 4.170 0.001 0.000 0.293 151 I C 0.170 176.327 176.117 0.067 0.000 0.987 151 I CA 0.077 61.442 61.300 0.109 0.000 1.185 151 I CB 2.087 40.138 38.000 0.084 0.000 1.341 151 I HN 0.624 nan 8.210 nan 0.000 0.455 152 T N 4.753 119.360 114.554 0.088 0.000 2.956 152 T HA 0.542 4.892 4.350 0.001 0.000 0.312 152 T C -1.392 173.366 174.700 0.097 0.000 1.151 152 T CA -0.717 61.425 62.100 0.069 0.000 1.024 152 T CB 1.223 70.119 68.868 0.047 0.000 1.140 152 T HN 0.478 nan 8.240 nan 0.000 0.473 153 K N 2.841 123.284 120.400 0.072 0.000 2.578 153 K HA 0.439 4.759 4.320 0.001 0.000 0.250 153 K C -1.400 175.260 176.600 0.099 0.000 0.955 153 K CA -0.710 55.623 56.287 0.076 0.000 0.825 153 K CB 0.751 33.266 32.500 0.025 0.000 1.151 153 K HN 0.715 nan 8.250 nan 0.000 0.432 154 H N 3.496 122.588 119.070 0.038 0.000 2.502 154 H HA 0.326 4.882 4.556 0.001 0.000 0.338 154 H C 0.150 175.490 175.328 0.021 0.000 1.155 154 H CA -0.321 55.742 56.048 0.024 0.000 1.237 154 H CB 1.588 31.370 29.762 0.034 0.000 1.534 154 H HN 0.665 nan 8.280 nan 0.000 0.523 155 N N 1.740 120.318 118.700 -0.203 0.000 2.205 155 N HA -0.141 4.600 4.740 0.001 0.000 0.186 155 N C 0.123 175.707 175.510 0.123 0.000 1.015 155 N CA 1.072 54.088 53.050 -0.057 0.000 0.862 155 N CB 0.072 38.469 38.487 -0.150 0.000 0.986 155 N HN 0.577 nan 8.380 nan 0.000 0.429 156 D N 0.226 120.863 120.400 0.394 0.000 2.370 156 D HA 0.135 4.775 4.640 0.001 0.000 0.230 156 D C -0.253 176.151 176.300 0.173 0.000 1.143 156 D CA 0.355 54.511 54.000 0.259 0.000 0.834 156 D CB 0.232 41.173 40.800 0.235 0.000 0.944 156 D HN 0.130 nan 8.370 nan 0.000 0.504 157 D N -0.542 119.964 120.400 0.176 0.000 2.738 157 D HA 0.108 4.749 4.640 0.001 0.000 0.308 157 D C -0.541 175.816 176.300 0.095 0.000 1.311 157 D CA -0.463 53.636 54.000 0.165 0.000 0.799 157 D CB 1.249 42.200 40.800 0.251 0.000 1.332 157 D HN -0.188 nan 8.370 nan 0.000 0.441 158 E N 0.130 120.342 120.200 0.020 0.000 2.359 158 E HA 0.252 4.602 4.350 0.001 0.000 0.255 158 E C -0.201 176.170 176.600 -0.383 0.000 1.191 158 E CA -0.583 55.695 56.400 -0.204 0.000 0.952 158 E CB 0.962 30.472 29.700 -0.316 0.000 1.152 158 E HN 0.223 nan 8.360 nan 0.000 0.496 159 Q N 0.684 120.254 119.800 -0.384 0.000 2.261 159 Q HA 0.195 4.536 4.340 0.001 0.000 0.252 159 Q C -1.666 174.025 176.000 -0.515 0.000 0.915 159 Q CA -0.095 55.536 55.803 -0.286 0.000 0.915 159 Q CB 0.462 29.127 28.738 -0.122 0.000 1.204 159 Q HN 0.362 nan 8.270 nan 0.000 0.421 160 Y N 0.712 121.050 120.300 0.063 0.000 2.499 160 Y HA 0.623 5.174 4.550 0.001 0.000 0.347 160 Y C -0.295 175.669 175.900 0.107 0.000 0.987 160 Y CA -1.081 57.070 58.100 0.085 0.000 1.044 160 Y CB 2.098 40.612 38.460 0.090 0.000 1.245 160 Y HN 0.667 nan 8.280 nan 0.000 0.461 161 A N 2.567 125.561 122.820 0.290 0.000 2.260 161 A HA 0.460 4.781 4.320 0.001 0.000 0.314 161 A C -1.468 176.318 177.584 0.337 0.000 1.257 161 A CA -0.524 51.672 52.037 0.265 0.000 0.871 161 A CB 0.103 19.216 19.000 0.189 0.000 1.166 161 A HN 0.872 nan 8.150 nan 0.000 0.522 162 W N 2.194 123.575 121.300 0.135 0.000 2.449 162 W HA 0.615 5.276 4.660 0.000 0.000 0.331 162 W C -0.091 176.536 176.519 0.180 0.000 1.119 162 W CA -0.186 57.245 57.345 0.142 0.000 1.240 162 W CB 0.846 30.328 29.460 0.036 0.000 1.251 162 W HN 0.734 nan 8.180 nan 0.000 0.576 163 E N 3.547 123.571 120.200 -0.293 0.000 2.335 163 E HA 0.448 4.799 4.350 0.001 0.000 0.280 163 E C -1.819 174.440 176.600 -0.567 0.000 0.918 163 E CA -0.617 55.654 56.400 -0.214 0.000 0.765 163 E CB 2.002 31.695 29.700 -0.011 0.000 1.218 163 E HN 0.258 nan 8.360 nan 0.000 0.425 164 S N 1.829 117.381 115.700 -0.246 0.000 2.562 164 S HA 0.316 4.786 4.470 0.001 0.000 0.274 164 S C -0.872 173.900 174.600 0.287 0.000 1.160 164 S CA -0.554 57.640 58.200 -0.010 0.000 0.933 164 S CB 1.598 64.843 63.200 0.075 0.000 1.100 164 S HN 0.352 nan 8.310 nan 0.000 0.468 165 S N 3.014 118.839 115.700 0.208 0.000 2.573 165 S HA 0.615 5.085 4.470 0.001 0.000 0.244 165 S C 0.913 175.633 174.600 0.201 0.000 0.984 165 S CA 0.241 58.583 58.200 0.237 0.000 1.001 165 S CB -0.435 62.836 63.200 0.118 0.000 0.788 165 S HN 1.569 nan 8.310 nan 0.000 0.456 166 A N 1.173 124.101 122.820 0.180 0.000 5.699 166 A HA 0.119 4.439 4.320 0.001 0.000 0.280 166 A C 1.374 179.040 177.584 0.138 0.000 2.071 166 A CA 0.497 52.570 52.037 0.061 0.000 0.714 166 A CB -1.821 17.089 19.000 -0.150 0.000 1.162 166 A HN 1.786 nan 8.150 nan 0.000 0.363 167 G N -2.074 106.771 108.800 0.075 0.000 2.155 167 G HA2 0.363 4.323 3.960 0.001 0.000 0.257 167 G HA3 0.363 4.323 3.960 0.001 0.000 0.257 167 G C 1.358 176.328 174.900 0.118 0.000 0.983 167 G CA 0.999 46.145 45.100 0.076 0.000 0.676 167 G HN 3.199 nan 8.290 nan 0.000 0.528 168 G N -2.085 106.849 108.800 0.223 0.000 2.175 168 G HA2 0.202 4.163 3.960 0.001 0.000 0.244 168 G HA3 0.202 4.163 3.960 0.001 0.000 0.244 168 G C 0.567 175.672 174.900 0.343 0.000 0.982 168 G CA 1.384 46.669 45.100 0.309 0.000 0.641 168 G HN 2.580 nan 8.290 nan 0.000 0.527 169 S N -0.649 115.199 115.700 0.247 0.000 2.627 169 S HA 0.930 5.401 4.470 0.001 0.000 0.283 169 S C -0.691 173.831 174.600 -0.131 0.000 1.127 169 S CA -0.292 57.868 58.200 -0.066 0.000 0.863 169 S CB 2.624 65.752 63.200 -0.120 0.000 1.121 169 S HN 1.726 nan 8.310 nan 0.000 0.479 170 F N -1.087 118.575 119.950 -0.481 0.000 2.626 170 F HA 0.861 5.389 4.527 0.001 0.000 0.311 170 F C -0.533 175.079 175.800 -0.313 0.000 1.088 170 F CA -0.715 56.945 58.000 -0.568 0.000 0.949 170 F CB 1.349 39.755 39.000 -0.990 0.000 1.322 170 F HN 0.809 nan 8.300 nan 0.000 0.461 171 T N -0.232 114.217 114.554 -0.175 0.000 2.918 171 T HA 0.835 5.186 4.350 0.001 0.000 0.286 171 T C -1.257 173.504 174.700 0.101 0.000 1.026 171 T CA -0.820 61.264 62.100 -0.028 0.000 1.031 171 T CB 1.738 70.577 68.868 -0.048 0.000 1.046 171 T HN 0.746 nan 8.240 nan 0.000 0.479 172 V N 2.615 122.690 119.914 0.268 0.000 2.638 172 V HA 0.760 4.880 4.120 0.001 0.000 0.306 172 V C -0.188 176.058 176.094 0.252 0.000 1.052 172 V CA -1.043 61.432 62.300 0.291 0.000 0.885 172 V CB 1.744 33.753 31.823 0.310 0.000 0.999 172 V HN 1.182 nan 8.190 nan 0.000 0.424 173 R N 1.127 121.777 120.500 0.251 0.000 2.799 173 R HA 0.762 5.103 4.340 0.001 0.000 0.270 173 R C -0.388 176.091 176.300 0.297 0.000 1.010 173 R CA -0.713 55.523 56.100 0.227 0.000 0.916 173 R CB 1.636 32.018 30.300 0.137 0.000 1.228 173 R HN 0.622 nan 8.270 nan 0.000 0.469 174 T N -1.527 113.153 114.554 0.211 0.000 2.898 174 T HA 0.175 4.526 4.350 0.001 0.000 0.301 174 T C -0.364 174.350 174.700 0.023 0.000 1.049 174 T CA -0.390 61.738 62.100 0.048 0.000 1.095 174 T CB 0.940 69.793 68.868 -0.025 0.000 0.976 174 T HN 0.645 nan 8.240 nan 0.000 0.539 175 D N 0.448 120.822 120.400 -0.044 0.000 2.549 175 D HA 0.435 5.075 4.640 0.001 0.000 0.251 175 D C 0.845 177.126 176.300 -0.031 0.000 1.153 175 D CA -0.578 53.420 54.000 -0.004 0.000 0.861 175 D CB 1.423 42.239 40.800 0.027 0.000 1.207 175 D HN 0.682 nan 8.370 nan 0.000 0.543 176 T N -0.206 114.341 114.554 -0.011 0.000 2.955 176 T HA 0.236 4.586 4.350 0.001 0.000 0.251 176 T C 1.915 176.614 174.700 -0.001 0.000 1.002 176 T CA 0.273 62.364 62.100 -0.015 0.000 0.970 176 T CB 0.223 69.082 68.868 -0.014 0.000 1.091 176 T HN 0.316 nan 8.240 nan 0.000 0.495 177 G N 2.034 110.840 108.800 0.009 0.000 2.672 177 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 177 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 177 G C 0.508 175.417 174.900 0.014 0.000 1.238 177 G CA 0.704 45.813 45.100 0.015 0.000 0.791 177 G HN 0.598 nan 8.290 nan 0.000 0.606 178 E N 1.267 121.476 120.200 0.016 0.000 2.683 178 E HA 0.268 4.619 4.350 0.001 0.000 0.224 178 E C -2.464 174.143 176.600 0.012 0.000 1.046 178 E CA -1.823 54.587 56.400 0.018 0.000 0.811 178 E CB 1.918 31.633 29.700 0.025 0.000 1.296 178 E HN 0.239 nan 8.360 nan 0.000 0.421 179 P HA -0.071 nan 4.420 nan 0.000 0.265 179 P C 0.175 177.480 177.300 0.008 0.000 1.193 179 P CA 0.354 63.453 63.100 0.000 0.000 0.765 179 P CB 0.655 32.353 31.700 -0.004 0.000 0.823 180 M N 0.426 120.030 119.600 0.007 0.000 2.313 180 M HA 0.329 4.810 4.480 0.001 0.000 0.273 180 M C 1.014 177.321 176.300 0.012 0.000 1.049 180 M CA 0.603 55.910 55.300 0.013 0.000 1.004 180 M CB 0.355 32.961 32.600 0.010 0.000 1.461 180 M HN 0.467 nan 8.290 nan 0.000 0.514 181 G N 2.229 111.033 108.800 0.006 0.000 4.890 181 G HA2 -0.272 3.688 3.960 0.001 0.000 0.221 181 G HA3 -0.272 3.688 3.960 0.001 0.000 0.221 181 G C 0.110 175.007 174.900 -0.005 0.000 1.472 181 G CA 0.249 45.351 45.100 0.004 0.000 0.962 181 G HN 0.691 nan 8.290 nan 0.000 0.671 182 R N 0.125 120.621 120.500 -0.006 0.000 2.736 182 R HA 0.545 4.886 4.340 0.001 0.000 0.250 182 R C -0.020 176.266 176.300 -0.024 0.000 1.098 182 R CA 0.757 56.844 56.100 -0.022 0.000 0.978 182 R CB 0.682 30.953 30.300 -0.048 0.000 1.263 182 R HN 2.405 nan 8.270 nan 0.000 0.460 183 G N 0.945 109.730 108.800 -0.025 0.000 2.270 183 G HA2 0.050 4.010 3.960 0.001 0.000 0.268 183 G HA3 0.050 4.010 3.960 0.001 0.000 0.268 183 G C -1.540 173.343 174.900 -0.029 0.000 1.312 183 G CA -0.347 44.730 45.100 -0.039 0.000 1.050 183 G HN 0.568 nan 8.290 nan 0.000 0.474 184 T N 0.307 114.830 114.554 -0.052 0.000 2.952 184 T HA 0.633 4.983 4.350 0.001 0.000 0.305 184 T C -0.780 173.885 174.700 -0.058 0.000 1.064 184 T CA -0.509 61.560 62.100 -0.051 0.000 1.008 184 T CB 1.914 70.736 68.868 -0.077 0.000 1.078 184 T HN 0.742 nan 8.240 nan 0.000 0.459 185 K N 2.756 123.135 120.400 -0.035 0.000 2.535 185 K HA 0.622 4.942 4.320 0.001 0.000 0.253 185 K C -1.389 175.207 176.600 -0.007 0.000 0.953 185 K CA -0.594 55.671 56.287 -0.036 0.000 0.863 185 K CB 0.988 33.473 32.500 -0.025 0.000 1.111 185 K HN 0.361 nan 8.250 nan 0.000 0.431 186 V N 6.583 126.489 119.914 -0.013 0.000 2.348 186 V HA 0.353 4.473 4.120 0.001 0.000 0.270 186 V C 0.009 176.097 176.094 -0.010 0.000 1.037 186 V CA -0.618 61.699 62.300 0.029 0.000 0.872 186 V CB 0.818 32.672 31.823 0.051 0.000 1.002 186 V HN 0.701 nan 8.190 nan 0.000 0.464 187 I N 6.344 126.910 120.570 -0.007 0.000 2.312 187 I HA 0.362 4.532 4.170 0.001 0.000 0.290 187 I C -0.354 175.660 176.117 -0.172 0.000 1.008 187 I CA -0.317 60.914 61.300 -0.115 0.000 1.226 187 I CB 1.160 39.080 38.000 -0.134 0.000 1.371 187 I HN 0.370 nan 8.210 nan 0.000 0.468 188 L N 6.398 127.498 121.223 -0.206 0.000 2.259 188 L HA 0.326 4.667 4.340 0.001 0.000 0.288 188 L C 0.073 176.804 176.870 -0.233 0.000 1.051 188 L CA -0.560 54.158 54.840 -0.203 0.000 0.824 188 L CB 0.059 41.995 42.059 -0.205 0.000 1.206 188 L HN 0.518 nan 8.230 nan 0.000 0.429 189 H N 5.383 124.418 119.070 -0.058 0.000 3.004 189 H HA 0.246 4.802 4.556 0.001 0.000 0.267 189 H C 0.072 175.367 175.328 -0.055 0.000 1.165 189 H CA -0.332 55.697 56.048 -0.032 0.000 1.450 189 H CB 0.632 30.393 29.762 -0.002 0.000 1.488 189 H HN 0.454 nan 8.280 nan 0.000 0.478 190 L N 2.759 123.995 121.223 0.022 0.000 2.452 190 L HA 0.098 4.438 4.340 0.001 0.000 0.267 190 L C 1.011 177.888 176.870 0.012 0.000 1.188 190 L CA -0.162 54.664 54.840 -0.023 0.000 0.821 190 L CB 0.635 42.686 42.059 -0.013 0.000 1.102 190 L HN 0.396 nan 8.230 nan 0.000 0.470 191 K N 1.160 121.558 120.400 -0.003 0.000 2.319 191 K HA -0.026 4.294 4.320 0.001 0.000 0.265 191 K C 0.933 177.548 176.600 0.025 0.000 1.000 191 K CA -0.140 56.158 56.287 0.018 0.000 0.943 191 K CB 0.738 33.248 32.500 0.017 0.000 0.950 191 K HN 0.545 nan 8.250 nan 0.000 0.485 192 E N 1.490 121.707 120.200 0.027 0.000 2.118 192 E HA -0.236 4.115 4.350 0.001 0.000 0.195 192 E C 0.675 177.288 176.600 0.021 0.000 0.992 192 E CA 1.813 58.228 56.400 0.025 0.000 0.804 192 E CB 0.151 29.866 29.700 0.024 0.000 0.741 192 E HN 0.611 nan 8.360 nan 0.000 0.458 193 D N -0.612 119.803 120.400 0.024 0.000 2.325 193 D HA -0.064 4.577 4.640 0.001 0.000 0.225 193 D C 0.536 176.848 176.300 0.020 0.000 1.096 193 D CA 0.133 54.144 54.000 0.020 0.000 0.844 193 D CB 0.248 41.064 40.800 0.026 0.000 0.925 193 D HN 0.091 nan 8.370 nan 0.000 0.513 194 Q N 0.178 119.999 119.800 0.035 0.000 2.157 194 Q HA 0.093 4.433 4.340 0.001 0.000 0.229 194 Q C 1.115 177.153 176.000 0.064 0.000 0.827 194 Q CA 0.188 56.040 55.803 0.081 0.000 1.055 194 Q CB 0.620 29.430 28.738 0.120 0.000 1.157 194 Q HN 0.462 nan 8.270 nan 0.000 0.482 195 T N -2.553 112.000 114.554 -0.002 0.000 3.113 195 T HA -0.114 4.236 4.350 0.001 0.000 0.263 195 T C 1.461 176.117 174.700 -0.073 0.000 1.143 195 T CA 0.874 62.969 62.100 -0.008 0.000 1.090 195 T CB 0.008 68.873 68.868 -0.006 0.000 0.922 195 T HN 0.497 nan 8.240 nan 0.000 0.521 196 E N 0.480 120.554 120.200 -0.210 0.000 2.209 196 E HA -0.239 4.112 4.350 0.001 0.000 0.196 196 E C 0.915 177.319 176.600 -0.328 0.000 0.993 196 E CA 1.124 57.326 56.400 -0.330 0.000 0.819 196 E CB -0.803 28.598 29.700 -0.499 0.000 0.745 196 E HN 0.672 nan 8.360 nan 0.000 0.477 197 Y N 0.725 121.060 120.300 0.059 0.000 2.553 197 Y HA 0.177 4.728 4.550 0.001 0.000 0.303 197 Y C 1.592 177.535 175.900 0.072 0.000 1.194 197 Y CA 0.303 58.466 58.100 0.104 0.000 1.305 197 Y CB 0.056 38.634 38.460 0.196 0.000 1.045 197 Y HN 0.050 nan 8.280 nan 0.000 0.514 198 L N -0.838 120.450 121.223 0.108 0.000 2.590 198 L HA 0.145 4.485 4.340 0.001 0.000 0.227 198 L C 0.368 177.266 176.870 0.047 0.000 1.099 198 L CA 0.145 55.029 54.840 0.074 0.000 0.872 198 L CB 0.126 42.213 42.059 0.048 0.000 1.088 198 L HN 0.036 nan 8.230 nan 0.000 0.479 199 E N 1.002 121.216 120.200 0.024 0.000 2.290 199 E HA -0.053 4.298 4.350 0.001 0.000 0.277 199 E C 0.681 177.298 176.600 0.028 0.000 1.035 199 E CA -0.073 56.333 56.400 0.011 0.000 0.873 199 E CB 1.335 31.023 29.700 -0.020 0.000 1.029 199 E HN 0.116 nan 8.360 nan 0.000 0.419 200 E N 3.821 124.038 120.200 0.029 0.000 2.070 200 E HA -0.289 4.061 4.350 0.001 0.000 0.197 200 E C 1.733 178.348 176.600 0.026 0.000 1.004 200 E CA 1.436 57.856 56.400 0.034 0.000 0.805 200 E CB 0.209 29.928 29.700 0.032 0.000 0.744 200 E HN 0.370 nan 8.360 nan 0.000 0.451 201 R N -0.291 120.218 120.500 0.014 0.000 2.096 201 R HA -0.113 4.227 4.340 0.001 0.000 0.235 201 R C 2.452 178.757 176.300 0.009 0.000 1.127 201 R CA 1.504 57.608 56.100 0.007 0.000 0.968 201 R CB -0.087 30.212 30.300 -0.001 0.000 0.861 201 R HN -0.013 nan 8.270 nan 0.000 0.440 202 R N 0.789 121.294 120.500 0.008 0.000 2.066 202 R HA -0.024 4.316 4.340 0.001 0.000 0.232 202 R C 1.864 178.202 176.300 0.063 0.000 1.131 202 R CA 1.594 57.705 56.100 0.017 0.000 0.955 202 R CB -0.531 29.753 30.300 -0.028 0.000 0.851 202 R HN 0.202 nan 8.270 nan 0.000 0.432 203 I N 0.548 121.162 120.570 0.073 0.000 2.179 203 I HA -0.292 3.878 4.170 0.001 0.000 0.242 203 I C 2.162 178.301 176.117 0.036 0.000 1.088 203 I CA 1.549 62.894 61.300 0.075 0.000 1.357 203 I CB -0.265 37.777 38.000 0.071 0.000 1.051 203 I HN 0.175 nan 8.210 nan 0.000 0.409 204 K N 0.372 120.787 120.400 0.025 0.000 2.103 204 K HA -0.256 4.064 4.320 0.001 0.000 0.207 204 K C 2.087 178.684 176.600 -0.005 0.000 1.048 204 K CA 1.613 57.905 56.287 0.008 0.000 0.930 204 K CB -0.185 32.319 32.500 0.007 0.000 0.716 204 K HN 0.376 nan 8.250 nan 0.000 0.444 205 E N 1.077 121.279 120.200 0.004 0.000 2.072 205 E HA -0.173 4.178 4.350 0.001 0.000 0.191 205 E C 1.946 178.541 176.600 -0.008 0.000 0.985 205 E CA 0.948 57.343 56.400 -0.007 0.000 0.801 205 E CB 0.022 29.723 29.700 0.003 0.000 0.750 205 E HN 0.248 nan 8.360 nan 0.000 0.452 206 I N 0.544 121.134 120.570 0.034 0.000 2.315 206 I HA -0.216 3.954 4.170 0.001 0.000 0.248 206 I C 2.375 178.513 176.117 0.033 0.000 1.117 206 I CA 0.475 61.821 61.300 0.077 0.000 1.404 206 I CB -0.043 38.011 38.000 0.089 0.000 1.071 206 I HN 0.047 nan 8.210 nan 0.000 0.419 207 V N 0.938 120.844 119.914 -0.013 0.000 2.343 207 V HA -0.298 3.823 4.120 0.001 0.000 0.247 207 V C 2.529 178.573 176.094 -0.083 0.000 1.051 207 V CA 1.850 64.125 62.300 -0.042 0.000 1.036 207 V CB -0.637 31.164 31.823 -0.037 0.000 0.654 207 V HN 0.397 nan 8.190 nan 0.000 0.451 208 K N 0.203 120.549 120.400 -0.091 0.000 2.057 208 K HA -0.242 4.078 4.320 0.001 0.000 0.207 208 K C 2.296 178.779 176.600 -0.195 0.000 1.049 208 K CA 1.802 58.007 56.287 -0.137 0.000 0.931 208 K CB -0.111 32.330 32.500 -0.100 0.000 0.714 208 K HN 0.379 nan 8.250 nan 0.000 0.440 209 K N -0.771 119.510 120.400 -0.197 0.000 2.057 209 K HA -0.142 4.178 4.320 0.001 0.000 0.206 209 K C 1.473 177.809 176.600 -0.441 0.000 1.050 209 K CA 1.395 57.475 56.287 -0.345 0.000 0.935 209 K CB 0.117 32.356 32.500 -0.434 0.000 0.715 209 K HN 0.312 nan 8.250 nan 0.000 0.439 210 H N -2.113 116.894 119.070 -0.106 0.000 3.255 210 H HA 0.254 4.811 4.556 0.001 0.000 0.256 210 H C 0.347 175.616 175.328 -0.099 0.000 1.049 210 H CA 0.232 56.227 56.048 -0.087 0.000 1.202 210 H CB 1.389 31.102 29.762 -0.082 0.000 1.497 210 H HN 0.035 nan 8.280 nan 0.000 0.503 211 S N 1.621 117.299 115.700 -0.036 0.000 2.952 211 S HA -0.017 4.453 4.470 0.001 0.000 0.251 211 S C 1.793 176.308 174.600 -0.141 0.000 1.021 211 S CA -0.333 57.834 58.200 -0.055 0.000 1.067 211 S CB 0.793 63.972 63.200 -0.035 0.000 1.002 211 S HN 0.388 nan 8.310 nan 0.000 0.574 212 Q N 0.648 120.252 119.800 -0.328 0.000 2.364 212 Q HA -0.016 4.324 4.340 0.001 0.000 0.207 212 Q C 0.271 175.994 176.000 -0.462 0.000 0.970 212 Q CA 1.481 56.998 55.803 -0.477 0.000 0.888 212 Q CB -0.514 27.790 28.738 -0.724 0.000 0.951 212 Q HN 0.559 nan 8.270 nan 0.000 0.469 213 F N 0.749 120.694 119.950 -0.009 0.000 2.653 213 F HA 0.356 4.884 4.527 0.001 0.000 0.304 213 F C 0.758 176.545 175.800 -0.023 0.000 1.092 213 F CA -1.363 56.626 58.000 -0.019 0.000 1.279 213 F CB 0.284 39.272 39.000 -0.020 0.000 1.044 213 F HN -0.108 nan 8.300 nan 0.000 0.564 214 I N 0.961 121.594 120.570 0.104 0.000 2.683 214 I HA -0.004 4.166 4.170 0.001 0.000 0.286 214 I C 1.575 177.705 176.117 0.022 0.000 1.175 214 I CA 0.468 61.818 61.300 0.082 0.000 1.429 214 I CB 0.344 38.397 38.000 0.088 0.000 1.371 214 I HN 0.231 nan 8.210 nan 0.000 0.569 215 G N 6.675 115.419 108.800 -0.093 0.000 3.379 215 G HA2 0.141 4.101 3.960 0.001 0.000 0.253 215 G HA3 0.141 4.101 3.960 0.001 0.000 0.253 215 G C -0.259 174.203 174.900 -0.730 0.000 1.262 215 G CA 0.083 44.974 45.100 -0.348 0.000 0.959 215 G HN 0.505 nan 8.290 nan 0.000 0.524 216 Y N -0.913 119.411 120.300 0.040 0.000 2.524 216 Y HA 0.423 4.974 4.550 0.001 0.000 0.347 216 Y C -2.257 173.676 175.900 0.055 0.000 1.005 216 Y CA -2.872 55.258 58.100 0.050 0.000 1.025 216 Y CB 1.766 40.256 38.460 0.050 0.000 1.275 216 Y HN -0.108 nan 8.280 nan 0.000 0.460 217 P HA 0.172 nan 4.420 nan 0.000 0.264 217 P C -0.730 176.673 177.300 0.172 0.000 1.193 217 P CA 0.514 63.716 63.100 0.169 0.000 0.763 217 P CB 0.493 32.298 31.700 0.175 0.000 0.810 218 I N 2.623 123.262 120.570 0.115 0.000 2.382 218 I HA 0.218 4.389 4.170 0.001 0.000 0.286 218 I C 0.078 176.252 176.117 0.096 0.000 1.002 218 I CA -0.228 61.121 61.300 0.082 0.000 1.135 218 I CB 1.587 39.612 38.000 0.041 0.000 1.288 218 I HN 0.140 nan 8.210 nan 0.000 0.448 219 T N 7.079 121.711 114.554 0.130 0.000 2.770 219 T HA 0.381 4.732 4.350 0.001 0.000 0.283 219 T C -0.478 174.351 174.700 0.215 0.000 0.988 219 T CA -0.371 61.847 62.100 0.198 0.000 0.957 219 T CB 1.321 70.380 68.868 0.317 0.000 0.930 219 T HN 0.219 nan 8.240 nan 0.000 0.443 220 L N 5.484 126.819 121.223 0.187 0.000 2.261 220 L HA 0.521 4.861 4.340 0.001 0.000 0.289 220 L C -0.879 176.180 176.870 0.314 0.000 1.059 220 L CA -0.468 54.480 54.840 0.179 0.000 0.816 220 L CB -0.472 41.646 42.059 0.099 0.000 1.191 220 L HN 0.395 nan 8.230 nan 0.000 0.431 221 F N 4.343 124.302 119.950 0.016 0.000 2.496 221 F HA 0.259 4.786 4.527 0.000 0.000 0.344 221 F C 0.637 176.446 175.800 0.016 0.000 1.155 221 F CA -0.412 57.598 58.000 0.017 0.000 1.302 221 F CB 0.619 39.629 39.000 0.015 0.000 1.159 221 F HN 0.138 nan 8.300 nan 0.000 0.595 222 V N 2.348 122.356 119.914 0.157 0.000 2.617 222 V HA 0.202 4.323 4.120 0.001 0.000 0.298 222 V C 0.071 176.218 176.094 0.090 0.000 1.048 222 V CA -1.034 61.318 62.300 0.087 0.000 0.964 222 V CB 1.413 33.254 31.823 0.030 0.000 1.004 222 V HN 0.601 nan 8.190 nan 0.000 0.466 223 E N 2.738 122.980 120.200 0.071 0.000 2.331 223 E HA 0.649 4.999 4.350 0.001 0.000 0.272 223 E C 0.052 176.677 176.600 0.042 0.000 1.036 223 E CA -0.179 56.259 56.400 0.063 0.000 0.864 223 E CB 1.276 31.008 29.700 0.053 0.000 1.035 223 E HN 0.773 nan 8.360 nan 0.000 0.408 224 K N 0.000 120.425 120.400 0.041 0.000 2.780 224 K HA 0.000 4.320 4.320 0.001 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543