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 1g0u_1_R DATA FIRST_RESID 12 DATA SEQUENCE VSTFSPEGRL FQVEYSLEAI KLGSTAIGIA TKEGVVLGVE KRATSPLLES DATA SEQUENCE DSIEKIVEID RHIGCAMSGL TADARSMIEH ARTAAVTHNL YYDEDINVES DATA SEQUENCE LTQSVCDLAA AAXXXAMSRP FGVALLIAGH DADGYQLFHA EPSGTFYRYN DATA SEQUENCE AKAIGSGSEG AQAELLNESX XXLTLKEAEL LVLKILKQVM EXXEKLDNAQ DATA SEQUENCE LSCITKQDGF KIYDNEKTAE LIXKELKEKE AAE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.051 176.094 -0.072 0.000 1.182 12 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 12 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 13 S N -0.450 115.200 115.700 -0.084 0.000 2.846 13 S HA 0.367 4.837 4.470 -0.000 0.000 0.249 13 S C 0.306 174.785 174.600 -0.201 0.000 1.028 13 S CA 0.456 58.560 58.200 -0.161 0.000 1.043 13 S CB 0.270 63.399 63.200 -0.118 0.000 0.990 13 S HN 0.561 nan 8.310 nan 0.000 0.564 14 T N 2.919 117.426 114.554 -0.079 0.000 2.856 14 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 14 T C -0.532 174.166 174.700 -0.004 0.000 0.980 14 T CA -0.053 62.066 62.100 0.032 0.000 1.091 14 T CB 0.273 69.248 68.868 0.179 0.000 0.936 14 T HN 0.178 nan 8.240 nan 0.000 0.503 15 F N 2.146 122.114 119.950 0.029 0.000 2.377 15 F HA 0.444 4.971 4.527 -0.000 0.000 0.328 15 F C 1.310 176.991 175.800 -0.199 0.000 1.094 15 F CA -0.774 57.151 58.000 -0.125 0.000 1.093 15 F CB 1.083 40.033 39.000 -0.083 0.000 1.214 15 F HN 0.609 nan 8.300 nan 0.000 0.518 16 S N 1.841 117.388 115.700 -0.254 0.000 2.693 16 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 16 S C -2.143 172.412 174.600 -0.075 0.000 1.192 16 S CA -1.185 56.790 58.200 -0.374 0.000 0.994 16 S CB 1.498 64.252 63.200 -0.744 0.000 1.012 16 S HN 0.362 nan 8.310 nan 0.000 0.550 17 P HA 0.054 nan 4.420 nan 0.000 0.225 17 P C 0.536 177.809 177.300 -0.044 0.000 1.148 17 P CA 0.820 63.919 63.100 -0.003 0.000 0.779 17 P CB 0.039 31.759 31.700 0.034 0.000 0.780 18 E N -1.395 118.767 120.200 -0.065 0.000 2.478 18 E HA 0.212 4.562 4.350 -0.000 0.000 0.194 18 E C 1.304 177.845 176.600 -0.098 0.000 1.045 18 E CA 0.601 56.959 56.400 -0.069 0.000 0.868 18 E CB -0.706 28.960 29.700 -0.057 0.000 0.885 18 E HN 0.105 nan 8.360 nan 0.000 0.505 19 G N 1.070 109.793 108.800 -0.128 0.000 2.165 19 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.226 19 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.226 19 G C -0.090 174.796 174.900 -0.023 0.000 1.035 19 G CA -0.007 44.979 45.100 -0.190 0.000 0.744 19 G HN 0.143 nan 8.290 nan 0.000 0.501 20 R N -1.098 119.414 120.500 0.020 0.000 2.807 20 R HA 0.670 5.010 4.340 -0.000 0.000 0.276 20 R C 0.015 176.265 176.300 -0.084 0.000 0.979 20 R CA -1.064 55.046 56.100 0.017 0.000 0.928 20 R CB 1.477 31.719 30.300 -0.096 0.000 1.191 20 R HN 0.137 nan 8.270 nan 0.000 0.471 21 L N 3.026 124.171 121.223 -0.130 0.000 2.315 21 L HA 0.190 4.530 4.340 -0.000 0.000 0.283 21 L C 0.953 177.642 176.870 -0.302 0.000 1.089 21 L CA -0.122 54.545 54.840 -0.288 0.000 0.833 21 L CB 0.271 42.172 42.059 -0.262 0.000 1.170 21 L HN 0.648 nan 8.230 nan 0.000 0.442 22 F N 0.890 120.660 119.950 -0.299 0.000 2.015 22 F HA -0.316 4.211 4.527 -0.000 0.000 0.297 22 F C 2.395 177.748 175.800 -0.744 0.000 1.141 22 F CA 1.435 59.067 58.000 -0.613 0.000 1.192 22 F CB -0.175 38.505 39.000 -0.533 0.000 0.957 22 F HN 0.585 nan 8.300 nan 0.000 0.491 23 Q N 0.244 119.939 119.800 -0.175 0.000 2.248 23 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 23 Q C 2.439 178.423 176.000 -0.026 0.000 0.984 23 Q CA 1.380 57.151 55.803 -0.054 0.000 0.875 23 Q CB -0.945 27.789 28.738 -0.007 0.000 0.910 23 Q HN 0.362 nan 8.270 nan 0.000 0.433 24 V N 1.147 121.016 119.914 -0.074 0.000 2.323 24 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 24 V C 2.225 178.327 176.094 0.014 0.000 1.041 24 V CA 1.526 63.812 62.300 -0.023 0.000 1.025 24 V CB -0.374 31.424 31.823 -0.042 0.000 0.656 24 V HN 0.240 nan 8.190 nan 0.000 0.451 25 E N -0.268 119.906 120.200 -0.043 0.000 2.077 25 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 25 E C 2.216 178.947 176.600 0.218 0.000 0.989 25 E CA 1.487 57.912 56.400 0.041 0.000 0.800 25 E CB -0.452 29.234 29.700 -0.024 0.000 0.746 25 E HN 0.654 nan 8.360 nan 0.000 0.452 26 Y N 1.166 121.517 120.300 0.086 0.000 2.145 26 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 26 Y C 2.791 178.726 175.900 0.060 0.000 1.145 26 Y CA 0.749 58.894 58.100 0.074 0.000 1.148 26 Y CB -1.384 37.123 38.460 0.079 0.000 0.981 26 Y HN 0.026 nan 8.280 nan 0.000 0.507 27 S N 0.107 115.941 115.700 0.224 0.000 2.380 27 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 27 S C 2.091 176.770 174.600 0.132 0.000 1.043 27 S CA 1.356 59.643 58.200 0.146 0.000 1.038 27 S CB -0.516 62.749 63.200 0.107 0.000 0.872 27 S HN 0.268 nan 8.310 nan 0.000 0.456 28 L N 1.776 123.078 121.223 0.131 0.000 2.131 28 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 28 L C 2.681 179.615 176.870 0.106 0.000 1.092 28 L CA 1.598 56.509 54.840 0.118 0.000 0.759 28 L CB -0.764 41.362 42.059 0.111 0.000 0.903 28 L HN 0.304 nan 8.230 nan 0.000 0.435 29 E N -0.637 119.634 120.200 0.119 0.000 2.072 29 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 29 E C 2.304 178.943 176.600 0.065 0.000 0.985 29 E CA 1.224 57.676 56.400 0.088 0.000 0.801 29 E CB -0.325 29.430 29.700 0.090 0.000 0.750 29 E HN 0.448 nan 8.360 nan 0.000 0.452 30 A N 1.346 124.211 122.820 0.074 0.000 1.940 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 30 A C 2.309 179.927 177.584 0.056 0.000 1.176 30 A CA 1.208 53.280 52.037 0.058 0.000 0.631 30 A CB -0.708 18.333 19.000 0.069 0.000 0.814 30 A HN 0.191 nan 8.150 nan 0.000 0.446 31 I N -0.735 119.877 120.570 0.070 0.000 2.315 31 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 31 I C 2.267 178.412 176.117 0.047 0.000 1.117 31 I CA 1.486 62.826 61.300 0.067 0.000 1.404 31 I CB -0.276 37.778 38.000 0.090 0.000 1.071 31 I HN 0.281 nan 8.210 nan 0.000 0.419 32 K N 0.742 121.168 120.400 0.042 0.000 2.360 32 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 32 K C 1.750 178.360 176.600 0.017 0.000 1.046 32 K CA 0.994 57.296 56.287 0.024 0.000 0.945 32 K CB -0.083 32.431 32.500 0.023 0.000 0.750 32 K HN 0.384 nan 8.250 nan 0.000 0.464 33 L N 0.052 121.288 121.223 0.021 0.000 2.554 33 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 33 L C 1.238 178.117 176.870 0.014 0.000 1.137 33 L CA -0.304 54.545 54.840 0.015 0.000 0.863 33 L CB -0.337 41.732 42.059 0.016 0.000 0.985 33 L HN 0.069 nan 8.230 nan 0.000 0.451 34 G N -0.507 108.304 108.800 0.017 0.000 2.477 34 G HA2 0.336 4.296 3.960 -0.000 0.000 0.304 34 G HA3 0.336 4.296 3.960 -0.000 0.000 0.304 34 G C -0.146 174.758 174.900 0.007 0.000 1.175 34 G CA -0.339 44.770 45.100 0.015 0.000 0.907 34 G HN 0.042 nan 8.290 nan 0.000 0.509 35 S N -0.080 115.624 115.700 0.006 0.000 2.561 35 S HA 0.095 4.565 4.470 -0.000 0.000 0.294 35 S C 0.840 175.437 174.600 -0.004 0.000 1.294 35 S CA 0.055 58.256 58.200 0.000 0.000 1.055 35 S CB 0.340 63.541 63.200 0.002 0.000 0.819 35 S HN 0.665 nan 8.310 nan 0.000 0.503 36 T N 2.962 117.509 114.554 -0.012 0.000 2.916 36 T HA 0.448 4.798 4.350 -0.000 0.000 0.303 36 T C 0.211 174.898 174.700 -0.020 0.000 1.025 36 T CA -0.271 61.817 62.100 -0.021 0.000 1.142 36 T CB 0.505 69.356 68.868 -0.027 0.000 0.947 36 T HN 0.744 nan 8.240 nan 0.000 0.544 37 A N 3.627 126.432 122.820 -0.025 0.000 2.356 37 A HA 0.815 5.135 4.320 -0.000 0.000 0.310 37 A C -0.676 176.884 177.584 -0.039 0.000 1.075 37 A CA -0.793 51.231 52.037 -0.020 0.000 0.746 37 A CB 0.881 19.881 19.000 -0.001 0.000 1.221 37 A HN 0.832 nan 8.150 nan 0.000 0.443 38 I N 1.236 121.782 120.570 -0.039 0.000 2.686 38 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 38 I C 0.324 176.417 176.117 -0.039 0.000 1.114 38 I CA -0.605 60.663 61.300 -0.053 0.000 1.038 38 I CB 2.851 40.816 38.000 -0.057 0.000 1.238 38 I HN 0.785 nan 8.210 nan 0.000 0.420 39 G N 5.701 114.478 108.800 -0.039 0.000 2.620 39 G HA2 0.843 4.803 3.960 -0.000 0.000 0.301 39 G HA3 0.843 4.803 3.960 -0.000 0.000 0.301 39 G C -1.375 173.513 174.900 -0.021 0.000 1.347 39 G CA -0.428 44.663 45.100 -0.015 0.000 0.971 39 G HN 0.446 nan 8.290 nan 0.000 0.488 40 I N 0.732 121.294 120.570 -0.014 0.000 2.619 40 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 40 I C -0.013 176.101 176.117 -0.005 0.000 1.100 40 I CA -1.099 60.192 61.300 -0.014 0.000 1.043 40 I CB 2.505 40.489 38.000 -0.027 0.000 1.239 40 I HN 0.608 nan 8.210 nan 0.000 0.420 41 A N 4.161 126.985 122.820 0.007 0.000 2.273 41 A HA 0.775 5.095 4.320 -0.000 0.000 0.315 41 A C 0.034 177.614 177.584 -0.006 0.000 1.256 41 A CA -0.368 51.678 52.037 0.015 0.000 0.851 41 A CB 0.761 19.793 19.000 0.053 0.000 1.172 41 A HN 0.795 nan 8.150 nan 0.000 0.508 42 T N -0.323 114.192 114.554 -0.064 0.000 2.797 42 T HA 0.489 4.839 4.350 -0.000 0.000 0.267 42 T C 0.570 175.227 174.700 -0.072 0.000 0.986 42 T CA -0.365 61.693 62.100 -0.071 0.000 0.999 42 T CB 0.841 69.644 68.868 -0.109 0.000 1.508 42 T HN 0.388 nan 8.240 nan 0.000 0.595 43 K N -0.104 120.265 120.400 -0.052 0.000 2.358 43 K HA 0.267 4.587 4.320 -0.000 0.000 0.200 43 K C 0.973 177.555 176.600 -0.030 0.000 1.030 43 K CA 0.094 56.419 56.287 0.063 0.000 1.097 43 K CB 0.461 33.017 32.500 0.093 0.000 0.862 43 K HN 0.571 nan 8.250 nan 0.000 0.534 44 E N 0.157 120.202 120.200 -0.259 0.000 2.601 44 E HA 0.156 4.506 4.350 -0.000 0.000 0.219 44 E C 0.295 176.559 176.600 -0.560 0.000 0.964 44 E CA -0.315 55.939 56.400 -0.243 0.000 1.050 44 E CB 1.440 31.078 29.700 -0.104 0.000 1.068 44 E HN 0.298 nan 8.360 nan 0.000 0.496 45 G N 0.113 108.249 108.800 -1.107 0.000 2.350 45 G HA2 0.099 4.059 3.960 -0.000 0.000 0.282 45 G HA3 0.099 4.059 3.960 -0.000 0.000 0.282 45 G C -1.664 172.946 174.900 -0.484 0.000 1.314 45 G CA -0.808 43.692 45.100 -0.999 0.000 0.915 45 G HN -0.031 nan 8.290 nan 0.000 0.499 46 V N -0.237 119.587 119.914 -0.150 0.000 2.686 46 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 46 V C -0.093 176.000 176.094 -0.003 0.000 1.065 46 V CA -0.707 61.582 62.300 -0.017 0.000 0.894 46 V CB 1.635 33.523 31.823 0.109 0.000 1.004 46 V HN 0.880 nan 8.190 nan 0.000 0.424 47 V N 5.416 125.314 119.914 -0.027 0.000 2.547 47 V HA 0.617 4.737 4.120 -0.000 0.000 0.299 47 V C -0.705 175.364 176.094 -0.041 0.000 1.040 47 V CA -0.681 61.581 62.300 -0.063 0.000 0.913 47 V CB 1.840 33.608 31.823 -0.091 0.000 0.992 47 V HN 0.601 nan 8.190 nan 0.000 0.449 48 L N 3.118 124.303 121.223 -0.065 0.000 2.409 48 L HA 0.899 5.239 4.340 -0.000 0.000 0.272 48 L C 0.153 176.972 176.870 -0.085 0.000 0.980 48 L CA 0.243 55.068 54.840 -0.025 0.000 0.826 48 L CB 1.836 43.932 42.059 0.061 0.000 1.268 48 L HN 0.818 nan 8.230 nan 0.000 0.407 49 G N 2.547 111.308 108.800 -0.066 0.000 2.620 49 G HA2 0.717 4.677 3.960 -0.000 0.000 0.301 49 G HA3 0.717 4.677 3.960 -0.000 0.000 0.301 49 G C -1.541 173.333 174.900 -0.043 0.000 1.347 49 G CA -0.368 44.685 45.100 -0.079 0.000 0.971 49 G HN 0.715 nan 8.290 nan 0.000 0.488 50 V N -1.696 118.196 119.914 -0.036 0.000 3.160 50 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 50 V C -0.757 175.326 176.094 -0.018 0.000 1.181 50 V CA -1.172 61.117 62.300 -0.020 0.000 1.047 50 V CB 2.035 33.855 31.823 -0.006 0.000 1.068 50 V HN 0.838 nan 8.190 nan 0.000 0.441 51 E N 0.742 120.934 120.200 -0.013 0.000 2.151 51 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 51 E C -0.175 176.422 176.600 -0.004 0.000 0.936 51 E CA -0.701 55.693 56.400 -0.010 0.000 0.777 51 E CB 2.169 31.862 29.700 -0.011 0.000 1.108 51 E HN 0.702 nan 8.360 nan 0.000 0.401 52 K N 2.256 122.654 120.400 -0.002 0.000 1.967 52 K HA -0.023 4.297 4.320 -0.000 0.000 0.212 52 K C 0.177 176.778 176.600 0.002 0.000 1.044 52 K CA 1.003 57.291 56.287 0.002 0.000 0.942 52 K CB -0.106 32.396 32.500 0.003 0.000 0.726 52 K HN 0.635 nan 8.250 nan 0.000 0.440 53 R N -0.431 120.070 120.500 0.001 0.000 2.920 53 R HA -0.152 4.188 4.340 -0.000 0.000 0.282 53 R C -1.502 174.800 176.300 0.003 0.000 0.954 53 R CA 0.211 56.312 56.100 0.002 0.000 0.659 53 R CB -1.680 28.621 30.300 0.002 0.000 1.559 53 R HN 0.314 nan 8.270 nan 0.000 0.443 54 A N 2.224 125.046 122.820 0.003 0.000 2.366 54 A HA 0.286 4.606 4.320 -0.000 0.000 0.272 54 A C 1.410 178.996 177.584 0.004 0.000 1.135 54 A CA 0.298 52.338 52.037 0.004 0.000 0.804 54 A CB 0.647 19.649 19.000 0.004 0.000 1.064 54 A HN 0.652 nan 8.150 nan 0.000 0.499 55 T N -0.523 114.034 114.554 0.004 0.000 3.439 55 T HA 0.364 4.714 4.350 -0.000 0.000 0.251 55 T C 0.371 175.073 174.700 0.003 0.000 1.108 55 T CA 0.500 62.602 62.100 0.004 0.000 0.982 55 T CB -0.910 67.960 68.868 0.004 0.000 1.024 55 T HN 1.746 nan 8.240 nan 0.000 0.573 56 S N 0.767 116.468 115.700 0.003 0.000 2.735 56 S HA 0.303 4.773 4.470 -0.000 0.000 0.279 56 S C -2.867 171.735 174.600 0.003 0.000 0.989 56 S CA -0.711 57.491 58.200 0.003 0.000 0.883 56 S CB 0.974 64.176 63.200 0.003 0.000 1.117 56 S HN 0.021 nan 8.310 nan 0.000 0.458 57 P HA 0.289 nan 4.420 nan 0.000 0.255 57 P C 1.273 178.575 177.300 0.003 0.000 1.248 57 P CA 0.012 63.113 63.100 0.003 0.000 0.807 57 P CB 0.039 31.741 31.700 0.002 0.000 1.150 58 L N -0.722 120.504 121.223 0.003 0.000 2.179 58 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 58 L C 1.482 178.355 176.870 0.005 0.000 1.096 58 L CA 0.162 55.005 54.840 0.004 0.000 0.779 58 L CB -0.300 41.761 42.059 0.004 0.000 0.922 58 L HN 0.067 nan 8.230 nan 0.000 0.443 59 L N 2.078 123.303 121.223 0.005 0.000 2.499 59 L HA -0.014 4.326 4.340 -0.000 0.000 0.273 59 L C 0.129 177.003 176.870 0.006 0.000 1.195 59 L CA 0.670 55.514 54.840 0.006 0.000 0.882 59 L CB 0.405 42.467 42.059 0.006 0.000 1.133 59 L HN 0.258 nan 8.230 nan 0.000 0.483 60 E N 3.504 123.709 120.200 0.007 0.000 1.932 60 E HA 0.021 4.371 4.350 -0.000 0.000 0.275 60 E C 1.342 177.947 176.600 0.008 0.000 1.159 60 E CA 0.169 56.573 56.400 0.007 0.000 0.905 60 E CB 0.463 30.168 29.700 0.008 0.000 1.059 60 E HN 0.746 nan 8.360 nan 0.000 0.400 61 S N 3.027 118.732 115.700 0.008 0.000 2.421 61 S HA -0.315 4.155 4.470 -0.000 0.000 0.239 61 S C 1.324 175.930 174.600 0.010 0.000 1.054 61 S CA 2.042 60.247 58.200 0.008 0.000 1.035 61 S CB -0.425 62.779 63.200 0.007 0.000 0.840 61 S HN 0.649 nan 8.310 nan 0.000 0.475 62 D N 2.101 122.507 120.400 0.011 0.000 2.312 62 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 62 D C 1.645 177.954 176.300 0.016 0.000 0.964 62 D CA 0.863 54.871 54.000 0.014 0.000 0.877 62 D CB -0.616 40.192 40.800 0.014 0.000 0.924 62 D HN 0.618 nan 8.370 nan 0.000 0.515 63 S N -0.177 115.531 115.700 0.014 0.000 2.803 63 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 63 S C 0.407 175.016 174.600 0.015 0.000 0.953 63 S CA -0.691 57.518 58.200 0.015 0.000 0.983 63 S CB -0.936 62.272 63.200 0.013 0.000 0.784 63 S HN 0.247 nan 8.310 nan 0.000 0.498 64 I N 1.887 122.466 120.570 0.016 0.000 2.330 64 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 64 I C -0.126 176.003 176.117 0.019 0.000 1.025 64 I CA -0.246 61.063 61.300 0.015 0.000 1.197 64 I CB 1.308 39.315 38.000 0.012 0.000 1.358 64 I HN 0.237 nan 8.210 nan 0.000 0.467 65 E N 6.858 127.070 120.200 0.021 0.000 2.035 65 E HA 0.256 4.606 4.350 -0.000 0.000 0.271 65 E C -0.061 176.554 176.600 0.025 0.000 0.953 65 E CA -0.163 56.253 56.400 0.028 0.000 0.777 65 E CB 0.988 30.704 29.700 0.028 0.000 1.104 65 E HN 0.489 nan 8.360 nan 0.000 0.408 66 K N 2.493 122.910 120.400 0.030 0.000 2.438 66 K HA 0.324 4.644 4.320 -0.000 0.000 0.206 66 K C 0.004 176.628 176.600 0.040 0.000 1.081 66 K CA 0.085 56.387 56.287 0.025 0.000 1.053 66 K CB 0.991 33.501 32.500 0.017 0.000 0.908 66 K HN 0.380 nan 8.250 nan 0.000 0.556 67 I N 2.351 122.963 120.570 0.070 0.000 2.439 67 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 67 I C -0.603 175.621 176.117 0.178 0.000 1.021 67 I CA -1.201 60.178 61.300 0.132 0.000 1.091 67 I CB 1.887 39.982 38.000 0.159 0.000 1.242 67 I HN -0.266 nan 8.210 nan 0.000 0.439 68 V N 1.859 121.830 119.914 0.096 0.000 2.864 68 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 68 V C -0.394 175.536 176.094 -0.273 0.000 1.073 68 V CA -0.811 61.505 62.300 0.026 0.000 0.956 68 V CB 1.997 33.804 31.823 -0.028 0.000 1.023 68 V HN 0.815 nan 8.190 nan 0.000 0.435 69 E N 1.563 121.620 120.200 -0.239 0.000 2.229 69 E HA 0.437 4.787 4.350 -0.000 0.000 0.283 69 E C -0.016 176.396 176.600 -0.314 0.000 1.030 69 E CA -0.440 55.626 56.400 -0.557 0.000 0.836 69 E CB 1.547 31.228 29.700 -0.032 0.000 1.068 69 E HN 0.775 nan 8.360 nan 0.000 0.401 70 I N 3.005 123.351 120.570 -0.372 0.000 2.628 70 I HA 0.101 4.271 4.170 -0.000 0.000 0.255 70 I C 0.542 176.578 176.117 -0.134 0.000 1.119 70 I CA 0.476 61.646 61.300 -0.217 0.000 1.448 70 I CB 0.373 38.230 38.000 -0.237 0.000 1.133 70 I HN 0.602 nan 8.210 nan 0.000 0.438 71 D N -2.023 118.298 120.400 -0.132 0.000 2.671 71 D HA 0.200 4.840 4.640 -0.000 0.000 0.273 71 D C 0.617 176.966 176.300 0.083 0.000 1.264 71 D CA -0.632 53.378 54.000 0.016 0.000 0.788 71 D CB 1.113 41.981 40.800 0.113 0.000 1.324 71 D HN -0.244 nan 8.370 nan 0.000 0.424 72 R N -0.514 120.100 120.500 0.190 0.000 2.154 72 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 72 R C 1.003 177.475 176.300 0.287 0.000 1.155 72 R CA 1.766 57.998 56.100 0.219 0.000 0.979 72 R CB -0.280 30.120 30.300 0.166 0.000 0.869 72 R HN 0.521 nan 8.270 nan 0.000 0.452 73 H N -2.154 116.962 119.070 0.076 0.000 2.528 73 H HA 0.352 4.908 4.556 -0.000 0.000 0.282 73 H C -0.129 175.252 175.328 0.088 0.000 1.097 73 H CA -0.332 55.779 56.048 0.106 0.000 1.121 73 H CB -0.048 29.776 29.762 0.103 0.000 1.590 73 H HN 0.045 nan 8.280 nan 0.000 0.553 74 I N 0.639 121.064 120.570 -0.241 0.000 2.649 74 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 74 I C -0.364 175.489 176.117 -0.441 0.000 1.222 74 I CA -0.853 60.254 61.300 -0.322 0.000 1.046 74 I CB 2.519 40.245 38.000 -0.457 0.000 1.272 74 I HN 0.288 nan 8.210 nan 0.000 0.425 75 G N 3.631 112.152 108.800 -0.466 0.000 2.658 75 G HA2 0.758 4.718 3.960 -0.000 0.000 0.292 75 G HA3 0.758 4.718 3.960 -0.000 0.000 0.292 75 G C -1.444 173.257 174.900 -0.332 0.000 1.320 75 G CA -0.692 43.854 45.100 -0.923 0.000 0.933 75 G HN 0.855 nan 8.290 nan 0.000 0.476 76 C N -0.669 118.481 119.300 -0.250 0.000 3.082 76 C HA 0.929 5.389 4.460 -0.000 0.000 0.324 76 C C 0.059 175.046 174.990 -0.006 0.000 1.210 76 C CA -0.293 58.680 59.018 -0.075 0.000 1.366 76 C CB 0.921 28.602 27.740 -0.097 0.000 1.756 76 C HN 1.525 nan 8.230 nan 0.000 0.485 77 A N 4.936 127.775 122.820 0.032 0.000 2.325 77 A HA 0.937 5.257 4.320 -0.000 0.000 0.333 77 A C -0.317 177.282 177.584 0.024 0.000 1.155 77 A CA -0.527 51.534 52.037 0.039 0.000 0.814 77 A CB 1.104 20.132 19.000 0.046 0.000 1.206 77 A HN 1.701 nan 8.150 nan 0.000 0.482 78 M N 0.257 119.867 119.600 0.017 0.000 2.644 78 M HA 0.845 5.325 4.480 -0.000 0.000 0.304 78 M C -0.675 175.636 176.300 0.019 0.000 1.215 78 M CA -0.488 54.818 55.300 0.011 0.000 0.871 78 M CB 2.228 34.822 32.600 -0.011 0.000 1.740 78 M HN 0.608 nan 8.290 nan 0.000 0.464 79 S N 0.494 116.210 115.700 0.027 0.000 2.592 79 S HA 0.854 5.324 4.470 -0.000 0.000 0.275 79 S C -0.592 174.032 174.600 0.039 0.000 1.169 79 S CA 0.515 58.733 58.200 0.030 0.000 0.958 79 S CB 1.395 64.613 63.200 0.030 0.000 1.095 79 S HN 1.689 nan 8.310 nan 0.000 0.471 80 G N 2.769 111.590 108.800 0.034 0.000 2.250 80 G HA2 0.034 3.994 3.960 -0.000 0.000 0.252 80 G HA3 0.034 3.994 3.960 -0.000 0.000 0.252 80 G C -1.473 173.450 174.900 0.039 0.000 1.325 80 G CA -0.747 44.380 45.100 0.044 0.000 1.091 80 G HN 0.947 nan 8.290 nan 0.000 0.476 81 L N 2.523 123.777 121.223 0.051 0.000 2.617 81 L HA 0.160 4.500 4.340 -0.000 0.000 0.282 81 L C 2.411 179.305 176.870 0.041 0.000 1.174 81 L CA 0.469 55.338 54.840 0.049 0.000 1.016 81 L CB -0.135 41.964 42.059 0.065 0.000 1.337 81 L HN 0.894 nan 8.230 nan 0.000 0.460 82 T N -1.270 113.299 114.554 0.025 0.000 2.778 82 T HA -0.271 4.079 4.350 -0.000 0.000 0.269 82 T C 1.886 176.591 174.700 0.009 0.000 1.050 82 T CA 1.115 63.221 62.100 0.011 0.000 1.137 82 T CB -0.023 68.851 68.868 0.009 0.000 0.860 82 T HN 0.624 nan 8.240 nan 0.000 0.468 83 A N 2.266 125.100 122.820 0.024 0.000 1.933 83 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 83 A C 2.095 179.704 177.584 0.041 0.000 1.175 83 A CA 1.779 53.833 52.037 0.029 0.000 0.628 83 A CB -0.889 18.133 19.000 0.036 0.000 0.814 83 A HN 0.467 nan 8.150 nan 0.000 0.444 84 D N 0.162 120.604 120.400 0.071 0.000 2.182 84 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 84 D C 2.009 178.288 176.300 -0.034 0.000 0.986 84 D CA 1.425 55.515 54.000 0.148 0.000 0.847 84 D CB -0.299 40.664 40.800 0.271 0.000 0.942 84 D HN 0.460 nan 8.370 nan 0.000 0.467 85 A N 0.535 123.290 122.820 -0.109 0.000 2.172 85 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 85 A C 1.996 179.485 177.584 -0.159 0.000 1.154 85 A CA 0.653 52.562 52.037 -0.213 0.000 0.701 85 A CB -0.145 18.773 19.000 -0.136 0.000 0.789 85 A HN -0.004 nan 8.150 nan 0.000 0.465 86 R N 0.930 121.386 120.500 -0.074 0.000 2.082 86 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 86 R C 2.508 178.781 176.300 -0.044 0.000 1.136 86 R CA 1.951 58.027 56.100 -0.040 0.000 0.935 86 R CB -1.478 28.822 30.300 -0.001 0.000 0.842 86 R HN 0.690 nan 8.270 nan 0.000 0.430 87 S N 1.105 116.793 115.700 -0.019 0.000 2.383 87 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 87 S C 2.179 176.751 174.600 -0.047 0.000 1.030 87 S CA 1.563 59.773 58.200 0.017 0.000 1.002 87 S CB -0.408 62.866 63.200 0.122 0.000 0.829 87 S HN 0.239 nan 8.310 nan 0.000 0.467 88 M N 0.721 120.189 119.600 -0.222 0.000 2.175 88 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 88 M C 1.900 178.124 176.300 -0.128 0.000 1.063 88 M CA 1.175 56.311 55.300 -0.273 0.000 1.119 88 M CB -0.576 31.718 32.600 -0.511 0.000 1.377 88 M HN 0.256 nan 8.290 nan 0.000 0.415 89 I N 0.212 120.715 120.570 -0.112 0.000 2.202 89 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 89 I C 2.379 178.475 176.117 -0.035 0.000 1.091 89 I CA 1.488 62.741 61.300 -0.077 0.000 1.368 89 I CB -1.468 36.489 38.000 -0.072 0.000 1.058 89 I HN 0.286 nan 8.210 nan 0.000 0.410 90 E N 1.090 121.282 120.200 -0.014 0.000 2.065 90 E HA -0.326 4.024 4.350 -0.000 0.000 0.201 90 E C 2.330 178.945 176.600 0.026 0.000 1.016 90 E CA 2.205 58.608 56.400 0.006 0.000 0.818 90 E CB -0.535 29.178 29.700 0.022 0.000 0.749 90 E HN 0.600 nan 8.360 nan 0.000 0.453 91 H N -0.785 118.252 119.070 -0.054 0.000 2.319 91 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 91 H C 1.842 177.124 175.328 -0.075 0.000 1.092 91 H CA 2.199 58.215 56.048 -0.053 0.000 1.302 91 H CB -0.335 29.400 29.762 -0.044 0.000 1.373 91 H HN 0.261 nan 8.280 nan 0.000 0.497 92 A N 0.733 123.620 122.820 0.112 0.000 1.908 92 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 92 A C 2.423 179.965 177.584 -0.071 0.000 1.181 92 A CA 1.747 53.789 52.037 0.009 0.000 0.627 92 A CB -0.514 18.453 19.000 -0.056 0.000 0.818 92 A HN 0.487 nan 8.150 nan 0.000 0.445 93 R N -1.243 119.217 120.500 -0.066 0.000 2.061 93 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 93 R C 2.400 178.654 176.300 -0.077 0.000 1.140 93 R CA 1.840 57.901 56.100 -0.066 0.000 0.940 93 R CB -0.910 29.360 30.300 -0.049 0.000 0.839 93 R HN 0.484 nan 8.270 nan 0.000 0.429 94 T N 0.873 115.369 114.554 -0.096 0.000 2.680 94 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 94 T C 1.822 176.427 174.700 -0.159 0.000 1.033 94 T CA 1.747 63.774 62.100 -0.122 0.000 1.152 94 T CB -0.334 68.442 68.868 -0.153 0.000 0.859 94 T HN 0.450 nan 8.240 nan 0.000 0.452 95 A N 0.974 123.662 122.820 -0.219 0.000 1.930 95 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 95 A C 2.623 180.154 177.584 -0.090 0.000 1.175 95 A CA 1.770 53.686 52.037 -0.202 0.000 0.627 95 A CB -0.979 17.875 19.000 -0.243 0.000 0.815 95 A HN 0.526 nan 8.150 nan 0.000 0.443 96 A N -0.577 122.206 122.820 -0.063 0.000 1.873 96 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 96 A C 2.244 179.858 177.584 0.050 0.000 1.186 96 A CA 1.672 53.714 52.037 0.008 0.000 0.616 96 A CB -0.972 18.035 19.000 0.013 0.000 0.823 96 A HN 0.325 nan 8.150 nan 0.000 0.442 97 V N -0.309 119.609 119.914 0.006 0.000 2.220 97 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 97 V C 2.772 178.861 176.094 -0.008 0.000 1.049 97 V CA 2.656 64.961 62.300 0.008 0.000 1.003 97 V CB -1.262 30.554 31.823 -0.011 0.000 0.634 97 V HN 0.609 nan 8.190 nan 0.000 0.444 98 T N -1.265 113.243 114.554 -0.076 0.000 2.685 98 T HA -0.336 4.014 4.350 -0.000 0.000 0.268 98 T C 1.806 176.386 174.700 -0.201 0.000 1.034 98 T CA 2.380 64.362 62.100 -0.196 0.000 1.149 98 T CB -0.465 68.210 68.868 -0.321 0.000 0.860 98 T HN 0.734 nan 8.240 nan 0.000 0.449 99 H N 1.052 120.043 119.070 -0.131 0.000 2.423 99 H HA 0.051 4.607 4.556 -0.000 0.000 0.297 99 H C 2.326 177.730 175.328 0.127 0.000 1.075 99 H CA 1.541 57.601 56.048 0.021 0.000 1.342 99 H CB -0.154 29.605 29.762 -0.006 0.000 1.395 99 H HN 0.337 nan 8.280 nan 0.000 0.530 100 N N -0.138 118.638 118.700 0.126 0.000 2.216 100 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 100 N C 1.976 177.521 175.510 0.059 0.000 1.017 100 N CA 0.876 53.985 53.050 0.098 0.000 0.861 100 N CB 0.001 38.537 38.487 0.081 0.000 0.986 100 N HN 0.374 nan 8.380 nan 0.000 0.428 101 L N 0.781 122.038 121.223 0.058 0.000 1.994 101 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 101 L C 1.776 178.731 176.870 0.141 0.000 1.071 101 L CA 1.615 56.515 54.840 0.100 0.000 0.745 101 L CB -0.977 41.170 42.059 0.147 0.000 0.892 101 L HN 0.144 nan 8.230 nan 0.000 0.431 102 Y N -1.744 118.446 120.300 -0.184 0.000 2.439 102 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 102 Y C 1.545 177.057 175.900 -0.647 0.000 1.130 102 Y CA 0.682 58.529 58.100 -0.422 0.000 1.254 102 Y CB -0.579 37.542 38.460 -0.565 0.000 1.000 102 Y HN 0.288 nan 8.280 nan 0.000 0.554 103 Y N -1.344 118.903 120.300 -0.089 0.000 2.527 103 Y HA 0.205 4.755 4.550 -0.000 0.000 0.247 103 Y C 0.280 176.135 175.900 -0.075 0.000 1.138 103 Y CA -0.601 57.417 58.100 -0.136 0.000 1.228 103 Y CB 0.386 38.654 38.460 -0.319 0.000 1.252 103 Y HN -0.053 nan 8.280 nan 0.000 0.531 104 D N 2.264 122.702 120.400 0.064 0.000 2.737 104 D HA -0.205 4.435 4.640 -0.000 0.000 0.238 104 D C -0.308 176.034 176.300 0.069 0.000 1.157 104 D CA 1.631 55.661 54.000 0.051 0.000 0.694 104 D CB -0.659 40.157 40.800 0.028 0.000 1.021 104 D HN 0.730 nan 8.370 nan 0.000 0.420 105 E N -1.182 119.073 120.200 0.092 0.000 2.427 105 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 105 E C -1.536 175.135 176.600 0.118 0.000 1.120 105 E CA -1.168 55.286 56.400 0.090 0.000 0.869 105 E CB 0.458 30.229 29.700 0.119 0.000 1.393 105 E HN -0.085 nan 8.360 nan 0.000 0.443 106 D N 1.127 121.538 120.400 0.018 0.000 2.264 106 D HA 0.301 4.941 4.640 -0.000 0.000 0.250 106 D C -0.195 176.122 176.300 0.028 0.000 1.113 106 D CA -0.291 53.646 54.000 -0.106 0.000 0.871 106 D CB 1.202 41.714 40.800 -0.479 0.000 1.167 106 D HN 0.421 nan 8.370 nan 0.000 0.447 107 I N 2.020 122.623 120.570 0.056 0.000 2.836 107 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 107 I C 0.463 176.528 176.117 -0.086 0.000 1.174 107 I CA -0.206 60.906 61.300 -0.313 0.000 1.405 107 I CB 0.418 38.212 38.000 -0.343 0.000 1.385 107 I HN 0.185 nan 8.210 nan 0.000 0.594 108 N N 4.079 122.632 118.700 -0.244 0.000 2.530 108 N HA 0.089 4.829 4.740 -0.000 0.000 0.273 108 N C 1.064 176.463 175.510 -0.184 0.000 1.173 108 N CA -0.611 52.352 53.050 -0.145 0.000 0.967 108 N CB 1.671 40.062 38.487 -0.160 0.000 1.109 108 N HN 0.445 nan 8.380 nan 0.000 0.453 109 V N 1.798 121.626 119.914 -0.144 0.000 2.282 109 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 109 V C 2.223 178.059 176.094 -0.431 0.000 1.057 109 V CA 1.681 63.852 62.300 -0.215 0.000 1.032 109 V CB -0.597 31.210 31.823 -0.027 0.000 0.645 109 V HN 0.791 nan 8.190 nan 0.000 0.447 110 E N 0.650 120.618 120.200 -0.387 0.000 2.023 110 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 110 E C 2.388 178.695 176.600 -0.490 0.000 1.003 110 E CA 2.061 58.125 56.400 -0.560 0.000 0.809 110 E CB -0.149 29.457 29.700 -0.156 0.000 0.755 110 E HN 0.684 nan 8.360 nan 0.000 0.449 111 S N 1.938 117.449 115.700 -0.315 0.000 2.365 111 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 111 S C 1.965 176.379 174.600 -0.309 0.000 1.039 111 S CA 1.159 59.194 58.200 -0.276 0.000 1.033 111 S CB -0.537 62.498 63.200 -0.275 0.000 0.887 111 S HN 0.324 nan 8.310 nan 0.000 0.447 112 L N 2.029 123.056 121.223 -0.327 0.000 1.971 112 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 112 L C 2.235 178.895 176.870 -0.349 0.000 1.072 112 L CA 2.315 56.983 54.840 -0.288 0.000 0.758 112 L CB -2.017 39.876 42.059 -0.276 0.000 0.889 112 L HN 0.329 nan 8.230 nan 0.000 0.433 113 T N -0.063 114.172 114.554 -0.532 0.000 2.597 113 T HA -0.321 4.029 4.350 -0.000 0.000 0.267 113 T C 1.705 175.967 174.700 -0.730 0.000 1.053 113 T CA 2.070 63.746 62.100 -0.707 0.000 1.165 113 T CB -0.386 67.771 68.868 -1.184 0.000 0.863 113 T HN 0.365 nan 8.240 nan 0.000 0.427 114 Q N 1.156 120.475 119.800 -0.801 0.000 2.152 114 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 114 Q C 2.387 178.242 176.000 -0.243 0.000 0.985 114 Q CA 2.219 57.722 55.803 -0.501 0.000 0.863 114 Q CB -0.837 27.750 28.738 -0.252 0.000 0.904 114 Q HN 0.486 nan 8.270 nan 0.000 0.422 115 S N -1.532 114.049 115.700 -0.198 0.000 2.368 115 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 115 S C 1.803 176.376 174.600 -0.045 0.000 1.030 115 S CA 1.301 59.480 58.200 -0.035 0.000 0.999 115 S CB -0.369 62.840 63.200 0.016 0.000 0.844 115 S HN 0.321 nan 8.310 nan 0.000 0.459 116 V N 1.197 121.022 119.914 -0.149 0.000 2.295 116 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 116 V C 2.719 178.694 176.094 -0.199 0.000 1.049 116 V CA 1.904 64.074 62.300 -0.217 0.000 1.024 116 V CB -1.234 30.462 31.823 -0.212 0.000 0.648 116 V HN 0.665 nan 8.190 nan 0.000 0.447 117 C N 0.100 119.300 119.300 -0.167 0.000 2.429 117 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 117 C C 2.537 177.513 174.990 -0.025 0.000 1.262 117 C CA 0.918 59.905 59.018 -0.052 0.000 1.733 117 C CB -1.164 26.594 27.740 0.030 0.000 2.010 117 C HN 0.584 nan 8.230 nan 0.000 0.483 118 D N 0.514 120.885 120.400 -0.047 0.000 2.203 118 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 118 D C 1.956 178.231 176.300 -0.042 0.000 0.997 118 D CA 0.842 54.829 54.000 -0.021 0.000 0.863 118 D CB -0.372 40.424 40.800 -0.006 0.000 0.928 118 D HN 0.449 nan 8.370 nan 0.000 0.458 119 L N -0.196 120.957 121.223 -0.117 0.000 2.095 119 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 119 L C 2.201 179.087 176.870 0.027 0.000 1.080 119 L CA 1.048 55.819 54.840 -0.114 0.000 0.759 119 L CB -0.365 41.501 42.059 -0.322 0.000 0.914 119 L HN 0.008 nan 8.230 nan 0.000 0.439 120 A N 0.513 123.383 122.820 0.083 0.000 1.870 120 A HA -0.355 3.965 4.320 -0.000 0.000 0.219 120 A C 2.294 179.893 177.584 0.025 0.000 1.224 120 A CA 2.496 54.626 52.037 0.155 0.000 0.650 120 A CB -1.200 17.887 19.000 0.146 0.000 0.836 120 A HN 0.559 nan 8.150 nan 0.000 0.454 121 A N -0.716 122.110 122.820 0.010 0.000 2.216 121 A HA 0.424 4.744 4.320 -0.000 0.000 0.214 121 A C 1.483 179.039 177.584 -0.047 0.000 1.160 121 A CA 0.969 52.993 52.037 -0.023 0.000 0.725 121 A CB -1.030 17.967 19.000 -0.006 0.000 0.784 121 A HN 1.397 nan 8.150 nan 0.000 0.472 122 A N 0.617 123.407 122.820 -0.049 0.000 2.898 122 A HA 0.498 4.818 4.320 -0.000 0.000 0.288 122 A C 0.934 178.463 177.584 -0.092 0.000 1.771 122 A CA 0.446 52.451 52.037 -0.054 0.000 1.383 122 A CB -1.265 17.710 19.000 -0.041 0.000 1.028 122 A HN 0.956 nan 8.150 nan 0.000 0.595 128 M N -0.393 119.150 119.600 -0.094 0.000 2.342 128 M HA 0.313 4.793 4.480 -0.000 0.000 0.260 128 M C 0.544 176.773 176.300 -0.119 0.000 1.023 128 M CA 0.221 55.453 55.300 -0.113 0.000 0.919 128 M CB 1.083 33.574 32.600 -0.182 0.000 2.048 128 M HN 0.905 nan 8.290 nan 0.000 0.479 129 S N 2.971 118.619 115.700 -0.086 0.000 2.421 129 S HA -0.174 4.296 4.470 -0.000 0.000 0.239 129 S C 0.689 175.241 174.600 -0.080 0.000 1.054 129 S CA 1.693 59.851 58.200 -0.070 0.000 1.035 129 S CB -0.608 62.565 63.200 -0.045 0.000 0.840 129 S HN 0.930 nan 8.310 nan 0.000 0.475 130 R N -0.402 120.030 120.500 -0.113 0.000 2.764 130 R HA 0.668 5.008 4.340 -0.000 0.000 0.270 130 R C -3.692 172.506 176.300 -0.169 0.000 1.014 130 R CA -2.252 53.788 56.100 -0.099 0.000 0.904 130 R CB 0.038 30.308 30.300 -0.051 0.000 1.236 130 R HN -0.025 nan 8.270 nan 0.000 0.466 131 P HA 0.101 nan 4.420 nan 0.000 0.271 131 P C -0.890 176.329 177.300 -0.135 0.000 1.244 131 P CA -0.147 62.860 63.100 -0.155 0.000 0.793 131 P CB 0.287 31.965 31.700 -0.037 0.000 0.984 132 F N -0.192 119.759 119.950 0.001 0.000 2.443 132 F HA 0.286 4.813 4.527 -0.000 0.000 0.353 132 F C 1.717 177.528 175.800 0.018 0.000 1.101 132 F CA 0.053 58.055 58.000 0.003 0.000 1.226 132 F CB 0.427 39.422 39.000 -0.009 0.000 1.140 132 F HN 0.273 nan 8.300 nan 0.000 0.557 133 G N 3.098 112.038 108.800 0.234 0.000 3.943 133 G HA2 0.416 4.376 3.960 -0.000 0.000 0.275 133 G HA3 0.416 4.376 3.960 -0.000 0.000 0.275 133 G C -1.078 173.898 174.900 0.128 0.000 1.234 133 G CA -0.116 45.073 45.100 0.149 0.000 1.522 133 G HN 0.533 nan 8.290 nan 0.000 0.636 134 V N -0.707 119.285 119.914 0.131 0.000 3.098 134 V HA 0.829 4.949 4.120 -0.000 0.000 0.294 134 V C -1.296 174.828 176.094 0.050 0.000 1.351 134 V CA -0.270 62.071 62.300 0.069 0.000 0.999 134 V CB 1.889 33.724 31.823 0.019 0.000 1.104 134 V HN 0.740 nan 8.190 nan 0.000 0.438 135 A N 5.436 128.290 122.820 0.056 0.000 2.386 135 A HA 1.024 5.344 4.320 -0.000 0.000 0.308 135 A C -1.451 176.161 177.584 0.047 0.000 1.128 135 A CA -0.795 51.279 52.037 0.061 0.000 0.789 135 A CB 1.797 20.915 19.000 0.198 0.000 1.325 135 A HN 1.042 nan 8.150 nan 0.000 0.437 136 L N 0.063 121.309 121.223 0.040 0.000 2.393 136 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 136 L C -1.197 175.748 176.870 0.126 0.000 1.002 136 L CA -0.488 54.379 54.840 0.045 0.000 0.818 136 L CB 2.102 44.143 42.059 -0.030 0.000 1.369 136 L HN 0.548 nan 8.230 nan 0.000 0.412 137 L N 3.613 124.903 121.223 0.112 0.000 2.318 137 L HA 0.533 4.873 4.340 -0.000 0.000 0.277 137 L C -0.720 176.214 176.870 0.107 0.000 1.008 137 L CA -0.312 54.617 54.840 0.149 0.000 0.846 137 L CB 1.541 43.663 42.059 0.105 0.000 1.220 137 L HN 0.444 nan 8.230 nan 0.000 0.423 138 I N 3.170 123.826 120.570 0.143 0.000 2.321 138 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 138 I C 0.223 176.443 176.117 0.173 0.000 0.998 138 I CA -0.235 61.116 61.300 0.085 0.000 1.227 138 I CB 1.768 39.779 38.000 0.018 0.000 1.368 138 I HN 0.587 nan 8.210 nan 0.000 0.466 139 A N 4.704 127.593 122.820 0.114 0.000 2.386 139 A HA 0.983 5.303 4.320 -0.000 0.000 0.311 139 A C -0.207 177.453 177.584 0.128 0.000 1.068 139 A CA -0.410 51.726 52.037 0.166 0.000 0.743 139 A CB 1.725 20.822 19.000 0.162 0.000 1.258 139 A HN 0.857 nan 8.150 nan 0.000 0.429 140 G N 0.237 109.144 108.800 0.180 0.000 2.548 140 G HA2 0.559 4.519 3.960 -0.000 0.000 0.301 140 G HA3 0.559 4.519 3.960 -0.000 0.000 0.301 140 G C -1.844 173.196 174.900 0.234 0.000 1.349 140 G CA -0.404 44.776 45.100 0.133 0.000 0.792 140 G HN 1.188 nan 8.290 nan 0.000 0.481 141 H N 0.239 119.352 119.070 0.072 0.000 2.894 141 H HA 0.622 5.178 4.556 -0.000 0.000 0.367 141 H C -1.708 173.670 175.328 0.083 0.000 1.144 141 H CA -0.246 55.816 56.048 0.022 0.000 1.180 141 H CB 2.538 32.232 29.762 -0.114 0.000 1.758 141 H HN 0.774 nan 8.280 nan 0.000 0.541 142 D N 1.707 121.797 120.400 -0.517 0.000 2.570 142 D HA 0.379 5.019 4.640 -0.000 0.000 0.244 142 D C 0.169 176.131 176.300 -0.563 0.000 1.178 142 D CA -0.499 53.352 54.000 -0.248 0.000 0.881 142 D CB 0.946 41.708 40.800 -0.064 0.000 1.453 142 D HN 0.439 nan 8.370 nan 0.000 0.447 143 A N 0.266 122.976 122.820 -0.184 0.000 2.253 143 A HA -0.073 4.247 4.320 -0.000 0.000 0.203 143 A C 0.807 178.315 177.584 -0.127 0.000 1.272 143 A CA 0.200 52.173 52.037 -0.106 0.000 0.847 143 A CB -1.056 17.939 19.000 -0.007 0.000 0.772 143 A HN 0.555 nan 8.150 nan 0.000 0.494 144 D N 0.677 121.012 120.400 -0.109 0.000 2.392 144 D HA -0.119 4.521 4.640 -0.000 0.000 0.213 144 D C 1.437 177.667 176.300 -0.118 0.000 0.991 144 D CA 1.410 55.366 54.000 -0.073 0.000 1.055 144 D CB -0.812 39.982 40.800 -0.010 0.000 0.826 144 D HN 0.779 nan 8.370 nan 0.000 0.489 145 G N 0.043 108.683 108.800 -0.265 0.000 2.591 145 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.278 145 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.278 145 G C -0.289 174.445 174.900 -0.277 0.000 1.293 145 G CA -0.226 44.671 45.100 -0.338 0.000 0.930 145 G HN 0.297 nan 8.290 nan 0.000 0.562 146 Y N 1.691 122.055 120.300 0.107 0.000 2.526 146 Y HA 0.475 5.025 4.550 -0.000 0.000 0.330 146 Y C 1.271 177.221 175.900 0.084 0.000 1.156 146 Y CA 0.723 58.917 58.100 0.156 0.000 1.419 146 Y CB 0.722 39.282 38.460 0.166 0.000 1.250 146 Y HN 0.560 nan 8.280 nan 0.000 0.540 147 Q N 2.442 122.394 119.800 0.253 0.000 2.379 147 Q HA 0.611 4.951 4.340 -0.000 0.000 0.278 147 Q C -1.872 174.219 176.000 0.152 0.000 1.068 147 Q CA -1.217 54.675 55.803 0.148 0.000 0.816 147 Q CB 2.977 31.857 28.738 0.238 0.000 1.387 147 Q HN 0.524 nan 8.270 nan 0.000 0.413 148 L N 1.736 122.943 121.223 -0.026 0.000 2.365 148 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 148 L C -1.950 174.858 176.870 -0.104 0.000 1.000 148 L CA -0.209 54.664 54.840 0.056 0.000 0.819 148 L CB 1.190 43.293 42.059 0.073 0.000 1.284 148 L HN 0.588 nan 8.230 nan 0.000 0.418 149 F N 3.261 123.339 119.950 0.214 0.000 2.588 149 F HA 0.455 4.982 4.527 -0.000 0.000 0.310 149 F C -0.501 175.500 175.800 0.335 0.000 1.082 149 F CA -0.624 57.551 58.000 0.292 0.000 0.929 149 F CB 1.752 40.868 39.000 0.192 0.000 1.254 149 F HN 0.517 nan 8.300 nan 0.000 0.455 150 H N 1.748 121.147 119.070 0.549 0.000 2.505 150 H HA 0.806 5.362 4.556 -0.000 0.000 0.338 150 H C -1.716 173.855 175.328 0.406 0.000 1.057 150 H CA -0.764 55.524 56.048 0.399 0.000 1.202 150 H CB 1.651 31.670 29.762 0.428 0.000 1.466 150 H HN 0.803 nan 8.280 nan 0.000 0.499 151 A N 5.418 128.126 122.820 -0.186 0.000 2.287 151 A HA 0.351 4.671 4.320 -0.000 0.000 0.317 151 A C -0.414 176.983 177.584 -0.312 0.000 1.220 151 A CA -0.749 51.195 52.037 -0.154 0.000 0.835 151 A CB 1.024 19.983 19.000 -0.067 0.000 1.180 151 A HN 0.855 nan 8.150 nan 0.000 0.500 152 E N 2.631 122.715 120.200 -0.193 0.000 2.222 152 E HA 0.290 4.640 4.350 -0.000 0.000 0.272 152 E C -1.887 174.743 176.600 0.050 0.000 0.982 152 E CA -1.871 54.492 56.400 -0.061 0.000 0.842 152 E CB 1.577 31.297 29.700 0.034 0.000 1.144 152 E HN 0.358 nan 8.360 nan 0.000 0.397 153 P HA -0.149 nan 4.420 nan 0.000 0.228 153 P C 1.105 178.461 177.300 0.092 0.000 1.151 153 P CA 0.954 64.136 63.100 0.137 0.000 0.770 153 P CB 0.186 31.974 31.700 0.147 0.000 0.786 154 S N -1.388 114.359 115.700 0.079 0.000 2.383 154 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 154 S C 1.897 176.533 174.600 0.060 0.000 1.030 154 S CA 1.433 59.668 58.200 0.060 0.000 1.002 154 S CB -1.401 61.843 63.200 0.074 0.000 0.829 154 S HN 0.300 nan 8.310 nan 0.000 0.467 155 G N -0.025 108.826 108.800 0.085 0.000 2.260 155 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.179 155 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.179 155 G C 0.109 175.093 174.900 0.140 0.000 1.002 155 G CA -0.068 45.088 45.100 0.093 0.000 0.677 155 G HN 0.652 nan 8.290 nan 0.000 0.486 156 T N 1.191 115.827 114.554 0.137 0.000 2.913 156 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 156 T C -0.334 174.516 174.700 0.251 0.000 1.008 156 T CA 0.517 62.704 62.100 0.144 0.000 1.067 156 T CB 1.438 70.390 68.868 0.140 0.000 0.996 156 T HN 1.153 nan 8.240 nan 0.000 0.513 157 F N -0.333 119.677 119.950 0.100 0.000 2.619 157 F HA 0.759 5.286 4.527 -0.000 0.000 0.308 157 F C -1.966 173.965 175.800 0.219 0.000 1.097 157 F CA -1.613 56.486 58.000 0.165 0.000 0.953 157 F CB 1.176 40.231 39.000 0.091 0.000 1.287 157 F HN 0.490 nan 8.300 nan 0.000 0.446 158 Y N 1.286 121.709 120.300 0.205 0.000 2.545 158 Y HA 0.581 5.131 4.550 -0.000 0.000 0.348 158 Y C -0.420 175.478 175.900 -0.004 0.000 1.002 158 Y CA -1.129 56.932 58.100 -0.066 0.000 1.039 158 Y CB 2.273 40.548 38.460 -0.307 0.000 1.271 158 Y HN 0.808 nan 8.280 nan 0.000 0.467 159 R N 2.017 122.428 120.500 -0.150 0.000 2.407 159 R HA 0.524 4.864 4.340 -0.000 0.000 0.303 159 R C -1.921 174.183 176.300 -0.327 0.000 0.981 159 R CA -0.254 55.580 56.100 -0.444 0.000 0.905 159 R CB 0.765 30.691 30.300 -0.624 0.000 1.099 159 R HN 0.744 nan 8.270 nan 0.000 0.459 160 Y N 1.116 121.342 120.300 -0.123 0.000 2.634 160 Y HA 0.262 4.812 4.550 -0.000 0.000 0.340 160 Y C 0.611 176.471 175.900 -0.066 0.000 1.058 160 Y CA -0.791 57.279 58.100 -0.049 0.000 1.081 160 Y CB 2.206 40.657 38.460 -0.014 0.000 1.295 160 Y HN 0.642 nan 8.280 nan 0.000 0.487 161 N N 0.234 119.023 118.700 0.150 0.000 2.405 161 N HA 0.432 5.172 4.740 -0.000 0.000 0.175 161 N C -0.712 174.829 175.510 0.052 0.000 1.051 161 N CA 0.500 53.591 53.050 0.068 0.000 0.899 161 N CB 0.661 39.177 38.487 0.048 0.000 1.000 161 N HN 0.548 nan 8.380 nan 0.000 0.451 162 A N 0.380 123.232 122.820 0.053 0.000 2.605 162 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 162 A C -1.565 175.955 177.584 -0.108 0.000 1.062 162 A CA -0.568 51.459 52.037 -0.017 0.000 0.682 162 A CB 1.615 20.600 19.000 -0.025 0.000 1.278 162 A HN 0.010 nan 8.150 nan 0.000 0.410 163 K N 0.107 120.401 120.400 -0.176 0.000 2.598 163 K HA 0.764 5.084 4.320 -0.000 0.000 0.271 163 K C -1.453 174.994 176.600 -0.254 0.000 0.947 163 K CA 0.480 56.550 56.287 -0.361 0.000 0.854 163 K CB 1.875 33.983 32.500 -0.654 0.000 1.401 163 K HN 2.007 nan 8.250 nan 0.000 0.415 164 A N 3.588 126.240 122.820 -0.280 0.000 2.435 164 A HA 0.898 5.218 4.320 -0.000 0.000 0.304 164 A C -0.979 176.474 177.584 -0.219 0.000 1.064 164 A CA -0.740 51.184 52.037 -0.189 0.000 0.727 164 A CB 0.531 19.447 19.000 -0.139 0.000 1.284 164 A HN 0.834 nan 8.150 nan 0.000 0.415 165 I N -1.558 118.925 120.570 -0.144 0.000 2.994 165 I HA 0.960 5.130 4.170 -0.000 0.000 0.306 165 I C 0.199 176.284 176.117 -0.054 0.000 1.195 165 I CA -0.404 60.824 61.300 -0.120 0.000 1.001 165 I CB 2.166 40.113 38.000 -0.088 0.000 1.244 165 I HN 1.890 nan 8.210 nan 0.000 0.437 166 G N 2.432 111.214 108.800 -0.030 0.000 2.566 166 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.599 166 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.599 166 G C 0.338 175.228 174.900 -0.017 0.000 1.292 166 G CA 0.116 45.209 45.100 -0.011 0.000 0.922 166 G HN 1.628 nan 8.290 nan 0.000 0.514 167 S N -1.014 114.681 115.700 -0.009 0.000 2.393 167 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 167 S C 2.316 176.905 174.600 -0.018 0.000 1.061 167 S CA 2.565 60.759 58.200 -0.010 0.000 1.129 167 S CB -0.795 62.402 63.200 -0.007 0.000 1.011 167 S HN 2.378 nan 8.310 nan 0.000 0.436 168 G N 0.841 109.627 108.800 -0.023 0.000 3.440 168 G HA2 0.330 4.290 3.960 -0.000 0.000 0.263 168 G HA3 0.330 4.290 3.960 -0.000 0.000 0.263 168 G C 1.190 176.065 174.900 -0.042 0.000 1.236 168 G CA 0.388 45.471 45.100 -0.029 0.000 0.927 168 G HN 0.729 nan 8.290 nan 0.000 0.530 169 S N 0.894 116.564 115.700 -0.050 0.000 2.402 169 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 169 S C 2.063 176.619 174.600 -0.074 0.000 1.021 169 S CA 1.335 59.489 58.200 -0.076 0.000 0.974 169 S CB -0.123 63.019 63.200 -0.098 0.000 0.800 169 S HN 0.542 nan 8.310 nan 0.000 0.484 170 E N 2.871 123.038 120.200 -0.054 0.000 2.023 170 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 170 E C 2.179 178.753 176.600 -0.044 0.000 1.003 170 E CA 1.818 58.190 56.400 -0.046 0.000 0.809 170 E CB -1.525 28.156 29.700 -0.031 0.000 0.755 170 E HN 0.513 nan 8.360 nan 0.000 0.449 171 G N 1.230 110.008 108.800 -0.037 0.000 2.404 171 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 171 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 171 G C 1.890 176.765 174.900 -0.041 0.000 1.174 171 G CA 1.946 47.026 45.100 -0.033 0.000 0.780 171 G HN 0.538 nan 8.290 nan 0.000 0.537 172 A N 0.255 123.046 122.820 -0.048 0.000 1.873 172 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 172 A C 2.340 179.883 177.584 -0.068 0.000 1.193 172 A CA 2.463 54.466 52.037 -0.057 0.000 0.629 172 A CB -0.630 18.331 19.000 -0.065 0.000 0.826 172 A HN 0.381 nan 8.150 nan 0.000 0.447 173 Q N -0.371 119.378 119.800 -0.084 0.000 2.077 173 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 173 Q C 2.177 178.139 176.000 -0.063 0.000 0.989 173 Q CA 2.351 58.096 55.803 -0.096 0.000 0.853 173 Q CB -0.758 27.912 28.738 -0.115 0.000 0.907 173 Q HN 0.605 nan 8.270 nan 0.000 0.418 174 A N -0.099 122.691 122.820 -0.049 0.000 1.883 174 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 174 A C 2.072 179.638 177.584 -0.030 0.000 1.186 174 A CA 1.956 53.972 52.037 -0.034 0.000 0.624 174 A CB -0.756 18.227 19.000 -0.028 0.000 0.822 174 A HN 0.478 nan 8.150 nan 0.000 0.444 175 E N -0.181 119.999 120.200 -0.032 0.000 2.072 175 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 175 E C 1.890 178.473 176.600 -0.029 0.000 0.985 175 E CA 0.956 57.339 56.400 -0.028 0.000 0.801 175 E CB -0.301 29.382 29.700 -0.028 0.000 0.750 175 E HN 0.606 nan 8.360 nan 0.000 0.452 176 L N 0.051 121.251 121.223 -0.038 0.000 1.989 176 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 176 L C 2.352 179.207 176.870 -0.025 0.000 1.071 176 L CA 0.813 55.631 54.840 -0.037 0.000 0.749 176 L CB -0.536 41.490 42.059 -0.056 0.000 0.890 176 L HN 0.293 nan 8.230 nan 0.000 0.431 177 L N -0.040 121.168 121.223 -0.024 0.000 2.089 177 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 177 L C 2.360 179.225 176.870 -0.009 0.000 1.079 177 L CA 1.876 56.709 54.840 -0.012 0.000 0.758 177 L CB -1.253 40.798 42.059 -0.012 0.000 0.891 177 L HN 0.472 nan 8.230 nan 0.000 0.433 178 N N -0.518 118.175 118.700 -0.012 0.000 2.173 178 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 178 N C 0.652 176.156 175.510 -0.009 0.000 1.025 178 N CA 0.519 53.563 53.050 -0.010 0.000 0.852 178 N CB 0.010 38.490 38.487 -0.011 0.000 0.998 178 N HN 0.302 nan 8.380 nan 0.000 0.427 179 E N 2.147 122.340 120.200 -0.012 0.000 2.360 179 E HA 0.075 4.425 4.350 -0.000 0.000 0.269 179 E C 0.660 177.255 176.600 -0.009 0.000 1.022 179 E CA -0.012 56.382 56.400 -0.011 0.000 0.887 179 E CB 0.668 30.359 29.700 -0.014 0.000 0.990 179 E HN 0.299 nan 8.360 nan 0.000 0.426 185 T N -1.784 112.761 114.554 -0.016 0.000 2.943 185 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 185 T C 0.793 175.477 174.700 -0.026 0.000 1.015 185 T CA -0.569 61.519 62.100 -0.020 0.000 1.042 185 T CB 1.207 70.068 68.868 -0.010 0.000 1.055 185 T HN 0.581 nan 8.240 nan 0.000 0.500 186 L N 1.345 122.549 121.223 -0.032 0.000 2.021 186 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 186 L C 2.665 179.538 176.870 0.004 0.000 1.074 186 L CA 1.932 56.757 54.840 -0.025 0.000 0.760 186 L CB -0.715 41.335 42.059 -0.015 0.000 0.889 186 L HN 0.759 nan 8.230 nan 0.000 0.433 187 K N -0.522 119.883 120.400 0.009 0.000 2.032 187 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 187 K C 1.965 178.571 176.600 0.011 0.000 1.048 187 K CA 2.091 58.389 56.287 0.018 0.000 0.927 187 K CB -0.292 32.214 32.500 0.009 0.000 0.712 187 K HN 0.532 nan 8.250 nan 0.000 0.441 188 E N 0.419 120.619 120.200 -0.000 0.000 2.035 188 E HA -0.243 4.107 4.350 -0.000 0.000 0.204 188 E C 2.079 178.675 176.600 -0.007 0.000 1.025 188 E CA 1.443 57.841 56.400 -0.004 0.000 0.835 188 E CB -0.243 29.453 29.700 -0.008 0.000 0.764 188 E HN 0.344 nan 8.360 nan 0.000 0.457 189 A N 1.304 124.115 122.820 -0.014 0.000 1.948 189 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 189 A C 1.944 179.515 177.584 -0.021 0.000 1.177 189 A CA 1.913 53.937 52.037 -0.022 0.000 0.636 189 A CB -0.614 18.367 19.000 -0.031 0.000 0.815 189 A HN 0.252 nan 8.150 nan 0.000 0.449 190 E N -0.638 119.558 120.200 -0.007 0.000 2.049 190 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 190 E C 1.904 178.502 176.600 -0.003 0.000 1.007 190 E CA 1.356 57.756 56.400 0.000 0.000 0.809 190 E CB -0.316 29.423 29.700 0.066 0.000 0.749 190 E HN 0.418 nan 8.360 nan 0.000 0.450 191 L N 0.406 121.632 121.223 0.004 0.000 1.990 191 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 191 L C 2.378 179.242 176.870 -0.010 0.000 1.072 191 L CA 1.501 56.342 54.840 0.000 0.000 0.755 191 L CB -1.170 40.890 42.059 0.001 0.000 0.889 191 L HN 0.160 nan 8.230 nan 0.000 0.432 192 L N -1.296 119.919 121.223 -0.014 0.000 1.990 192 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 192 L C 2.589 179.444 176.870 -0.026 0.000 1.072 192 L CA 1.332 56.160 54.840 -0.020 0.000 0.755 192 L CB -1.145 40.901 42.059 -0.022 0.000 0.889 192 L HN 0.023 nan 8.230 nan 0.000 0.432 193 V N -0.901 118.993 119.914 -0.033 0.000 2.282 193 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 193 V C 2.457 178.530 176.094 -0.035 0.000 1.057 193 V CA 1.345 63.620 62.300 -0.041 0.000 1.032 193 V CB -0.516 31.273 31.823 -0.057 0.000 0.645 193 V HN 0.280 nan 8.190 nan 0.000 0.447 194 L N 0.075 121.281 121.223 -0.028 0.000 1.989 194 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 194 L C 2.407 179.267 176.870 -0.017 0.000 1.071 194 L CA 2.360 57.188 54.840 -0.019 0.000 0.749 194 L CB -1.410 40.644 42.059 -0.008 0.000 0.890 194 L HN 0.447 nan 8.230 nan 0.000 0.431 195 K N 0.136 120.526 120.400 -0.016 0.000 1.977 195 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 195 K C 2.132 178.721 176.600 -0.018 0.000 1.051 195 K CA 2.220 58.498 56.287 -0.015 0.000 0.953 195 K CB -0.394 32.097 32.500 -0.014 0.000 0.727 195 K HN 0.219 nan 8.250 nan 0.000 0.445 196 I N 1.528 122.085 120.570 -0.023 0.000 2.315 196 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 196 I C 2.367 178.467 176.117 -0.027 0.000 1.125 196 I CA 1.064 62.348 61.300 -0.027 0.000 1.392 196 I CB -0.272 37.707 38.000 -0.034 0.000 1.065 196 I HN 0.282 nan 8.210 nan 0.000 0.424 197 L N 0.454 121.661 121.223 -0.027 0.000 1.994 197 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 197 L C 2.693 179.552 176.870 -0.019 0.000 1.071 197 L CA 1.615 56.440 54.840 -0.025 0.000 0.745 197 L CB -0.510 41.534 42.059 -0.025 0.000 0.892 197 L HN 0.219 nan 8.230 nan 0.000 0.431 198 K N -0.114 120.276 120.400 -0.016 0.000 2.044 198 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 198 K C 2.118 178.710 176.600 -0.013 0.000 1.049 198 K CA 1.701 57.980 56.287 -0.013 0.000 0.927 198 K CB -0.065 32.428 32.500 -0.010 0.000 0.713 198 K HN 0.317 nan 8.250 nan 0.000 0.443 199 Q N -0.288 119.503 119.800 -0.015 0.000 2.234 199 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 199 Q C 1.774 177.765 176.000 -0.016 0.000 0.980 199 Q CA 1.710 57.504 55.803 -0.015 0.000 0.869 199 Q CB 0.131 28.858 28.738 -0.017 0.000 0.912 199 Q HN 0.398 nan 8.270 nan 0.000 0.436 200 V N -3.881 116.022 119.914 -0.018 0.000 3.528 200 V HA 0.262 4.382 4.120 -0.000 0.000 0.294 200 V C 0.562 176.647 176.094 -0.015 0.000 1.404 200 V CA -0.117 62.172 62.300 -0.018 0.000 1.065 200 V CB -0.002 31.808 31.823 -0.023 0.000 0.904 200 V HN 0.072 nan 8.190 nan 0.000 0.435 201 M N 1.823 121.415 119.600 -0.013 0.000 2.180 201 M HA 0.424 4.904 4.480 -0.000 0.000 0.358 201 M C 0.418 176.713 176.300 -0.008 0.000 1.233 201 M CA -0.062 55.232 55.300 -0.011 0.000 1.114 201 M CB 0.966 33.560 32.600 -0.010 0.000 1.594 201 M HN 0.195 nan 8.290 nan 0.000 0.467 206 K N 1.641 122.039 120.400 -0.003 0.000 2.339 206 K HA 0.255 4.575 4.320 -0.000 0.000 0.286 206 K C 0.094 176.693 176.600 -0.003 0.000 1.050 206 K CA -0.364 55.921 56.287 -0.003 0.000 0.956 206 K CB 0.494 32.992 32.500 -0.003 0.000 0.990 206 K HN 0.557 nan 8.250 nan 0.000 0.475 207 L N 5.979 127.199 121.223 -0.004 0.000 2.638 207 L HA -0.055 4.285 4.340 -0.000 0.000 0.273 207 L C 0.426 177.296 176.870 -0.001 0.000 1.147 207 L CA 0.470 55.308 54.840 -0.003 0.000 0.941 207 L CB 0.113 42.169 42.059 -0.005 0.000 1.251 207 L HN 0.861 nan 8.230 nan 0.000 0.479 208 D N 2.451 122.851 120.400 0.000 0.000 3.165 208 D HA -0.030 4.610 4.640 -0.000 0.000 0.264 208 D C 0.840 177.143 176.300 0.005 0.000 1.363 208 D CA 0.756 54.757 54.000 0.002 0.000 1.166 208 D CB -0.361 40.440 40.800 0.002 0.000 1.291 208 D HN 0.637 nan 8.370 nan 0.000 0.390 209 N N 0.863 119.565 118.700 0.003 0.000 2.765 209 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 209 N C -0.383 175.126 175.510 -0.002 0.000 1.063 209 N CA 1.469 54.519 53.050 0.001 0.000 0.862 209 N CB -1.971 36.517 38.487 0.000 0.000 1.145 209 N HN 0.699 nan 8.380 nan 0.000 0.581 210 A N -1.102 121.717 122.820 -0.002 0.000 2.498 210 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 210 A C -1.058 176.520 177.584 -0.011 0.000 1.075 210 A CA -0.331 51.701 52.037 -0.009 0.000 0.714 210 A CB 1.753 20.746 19.000 -0.011 0.000 1.299 210 A HN 0.402 nan 8.150 nan 0.000 0.407 211 Q N 1.209 120.994 119.800 -0.024 0.000 2.289 211 Q HA 0.637 4.977 4.340 -0.000 0.000 0.270 211 Q C -2.078 173.870 176.000 -0.086 0.000 1.038 211 Q CA -0.457 55.325 55.803 -0.035 0.000 0.812 211 Q CB 1.743 30.469 28.738 -0.019 0.000 1.300 211 Q HN 0.769 nan 8.270 nan 0.000 0.427 212 L N 2.087 123.221 121.223 -0.148 0.000 2.330 212 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 212 L C -0.551 175.979 176.870 -0.568 0.000 1.013 212 L CA -0.491 54.144 54.840 -0.341 0.000 0.816 212 L CB 2.113 43.928 42.059 -0.407 0.000 1.287 212 L HN 0.912 nan 8.230 nan 0.000 0.435 213 S N 0.826 116.123 115.700 -0.672 0.000 2.587 213 S HA 0.730 5.200 4.470 -0.000 0.000 0.269 213 S C -0.913 173.394 174.600 -0.489 0.000 1.154 213 S CA -0.817 56.995 58.200 -0.647 0.000 0.824 213 S CB 1.721 64.694 63.200 -0.378 0.000 1.118 213 S HN 0.940 nan 8.310 nan 0.000 0.462 214 C N 0.059 119.184 119.300 -0.292 0.000 3.332 214 C HA 0.947 5.407 4.460 -0.000 0.000 0.329 214 C C -1.381 173.632 174.990 0.039 0.000 1.434 214 C CA -0.709 58.268 59.018 -0.068 0.000 1.314 214 C CB 0.082 27.834 27.740 0.021 0.000 1.664 214 C HN 1.693 nan 8.230 nan 0.000 0.457 215 I N 0.774 121.429 120.570 0.141 0.000 2.512 215 I HA 0.796 4.966 4.170 -0.000 0.000 0.287 215 I C -0.259 176.006 176.117 0.246 0.000 1.069 215 I CA -0.169 61.274 61.300 0.238 0.000 1.056 215 I CB 2.093 40.313 38.000 0.367 0.000 1.229 215 I HN 1.094 nan 8.210 nan 0.000 0.429 216 T N 1.636 116.321 114.554 0.218 0.000 2.908 216 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 216 T C 0.648 175.444 174.700 0.159 0.000 1.034 216 T CA -0.749 61.497 62.100 0.245 0.000 1.010 216 T CB 2.067 71.010 68.868 0.125 0.000 1.068 216 T HN 0.868 nan 8.240 nan 0.000 0.481 217 K N 0.458 120.908 120.400 0.083 0.000 2.020 217 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 217 K C 2.215 178.784 176.600 -0.053 0.000 1.050 217 K CA 1.840 58.012 56.287 -0.193 0.000 0.929 217 K CB -0.199 32.144 32.500 -0.262 0.000 0.714 217 K HN 0.782 nan 8.250 nan 0.000 0.443 218 Q N -0.210 119.594 119.800 0.007 0.000 2.050 218 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 218 Q C 0.667 176.682 176.000 0.026 0.000 0.980 218 Q CA 1.950 57.762 55.803 0.015 0.000 0.840 218 Q CB 0.238 28.989 28.738 0.022 0.000 0.898 218 Q HN 0.395 nan 8.270 nan 0.000 0.424 219 D N -1.366 119.059 120.400 0.043 0.000 2.433 219 D HA 0.184 4.824 4.640 -0.000 0.000 0.211 219 D C 0.718 177.064 176.300 0.078 0.000 1.114 219 D CA 0.776 54.804 54.000 0.048 0.000 0.837 219 D CB 1.007 41.826 40.800 0.032 0.000 0.984 219 D HN 0.400 nan 8.370 nan 0.000 0.505 220 G N 1.913 110.776 108.800 0.106 0.000 2.645 220 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.239 220 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.239 220 G C -0.335 174.692 174.900 0.211 0.000 1.331 220 G CA -0.535 44.667 45.100 0.169 0.000 0.890 220 G HN 0.282 nan 8.290 nan 0.000 0.572 221 F N 1.827 121.834 119.950 0.096 0.000 2.506 221 F HA 0.519 5.046 4.527 -0.000 0.000 0.369 221 F C 0.544 176.396 175.800 0.086 0.000 1.114 221 F CA 0.026 58.077 58.000 0.086 0.000 1.121 221 F CB 0.330 39.370 39.000 0.066 0.000 1.104 221 F HN 0.235 nan 8.300 nan 0.000 0.564 222 K N 8.119 128.279 120.400 -0.400 0.000 2.376 222 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 222 K C -0.626 175.716 176.600 -0.429 0.000 0.939 222 K CA -0.563 55.538 56.287 -0.311 0.000 0.809 222 K CB 2.137 34.608 32.500 -0.049 0.000 1.121 222 K HN 0.633 nan 8.250 nan 0.000 0.425 223 I N 4.007 124.357 120.570 -0.367 0.000 2.342 223 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 223 I C 0.224 176.387 176.117 0.077 0.000 1.010 223 I CA -0.791 60.376 61.300 -0.222 0.000 1.308 223 I CB 0.536 38.448 38.000 -0.147 0.000 1.400 223 I HN 0.389 nan 8.210 nan 0.000 0.488 224 Y N 4.741 124.957 120.300 -0.139 0.000 2.425 224 Y HA -0.001 4.549 4.550 -0.000 0.000 0.331 224 Y C 0.822 176.686 175.900 -0.060 0.000 1.157 224 Y CA -1.257 56.790 58.100 -0.088 0.000 1.372 224 Y CB 0.531 38.948 38.460 -0.071 0.000 1.253 224 Y HN 0.553 nan 8.280 nan 0.000 0.536 225 D N 2.794 123.244 120.400 0.083 0.000 2.351 225 D HA -0.007 4.633 4.640 -0.000 0.000 0.251 225 D C 0.102 176.427 176.300 0.041 0.000 1.137 225 D CA -0.214 53.808 54.000 0.037 0.000 0.879 225 D CB 0.873 41.673 40.800 0.000 0.000 1.181 225 D HN 0.696 nan 8.370 nan 0.000 0.448 226 N N 1.715 120.436 118.700 0.035 0.000 2.165 226 N HA -0.323 4.417 4.740 -0.000 0.000 0.200 226 N C 1.095 176.619 175.510 0.023 0.000 0.991 226 N CA 2.067 55.135 53.050 0.029 0.000 0.904 226 N CB -0.119 38.379 38.487 0.018 0.000 1.068 226 N HN 0.516 nan 8.380 nan 0.000 0.530 227 E N 0.768 120.974 120.200 0.009 0.000 2.065 227 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 227 E C 1.820 178.417 176.600 -0.005 0.000 1.016 227 E CA 1.209 57.608 56.400 -0.001 0.000 0.818 227 E CB -0.107 29.587 29.700 -0.010 0.000 0.749 227 E HN 0.319 nan 8.360 nan 0.000 0.453 228 K N -0.223 120.167 120.400 -0.016 0.000 2.057 228 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 228 K C 2.021 178.633 176.600 0.019 0.000 1.049 228 K CA 1.727 57.989 56.287 -0.041 0.000 0.931 228 K CB -0.143 32.273 32.500 -0.139 0.000 0.714 228 K HN 0.115 nan 8.250 nan 0.000 0.440 229 T N 0.827 115.425 114.554 0.074 0.000 2.674 229 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 229 T C 1.862 176.592 174.700 0.050 0.000 1.039 229 T CA 1.429 63.589 62.100 0.100 0.000 1.150 229 T CB -0.410 68.512 68.868 0.090 0.000 0.864 229 T HN 0.427 nan 8.240 nan 0.000 0.427 230 A N 1.766 124.604 122.820 0.030 0.000 1.903 230 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 230 A C 2.139 179.730 177.584 0.012 0.000 1.191 230 A CA 2.206 54.252 52.037 0.016 0.000 0.638 230 A CB -0.833 18.173 19.000 0.010 0.000 0.823 230 A HN 0.644 nan 8.150 nan 0.000 0.451 231 E N -0.465 119.739 120.200 0.008 0.000 2.171 231 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 231 E C 1.876 178.481 176.600 0.007 0.000 0.997 231 E CA 1.312 57.712 56.400 0.001 0.000 0.810 231 E CB -0.299 29.395 29.700 -0.011 0.000 0.738 231 E HN 0.692 nan 8.360 nan 0.000 0.467 232 L N 0.473 121.709 121.223 0.021 0.000 2.127 232 L HA 0.044 4.384 4.340 -0.000 0.000 0.203 232 L C 1.577 178.459 176.870 0.020 0.000 1.080 232 L CA 0.034 54.891 54.840 0.028 0.000 0.768 232 L CB -0.133 41.962 42.059 0.059 0.000 0.924 232 L HN 0.061 nan 8.230 nan 0.000 0.444 236 E N 1.427 121.629 120.200 0.003 0.000 2.219 236 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 236 E C 1.781 178.383 176.600 0.002 0.000 0.998 236 E CA 1.267 57.668 56.400 0.002 0.000 0.818 236 E CB 0.127 29.829 29.700 0.003 0.000 0.741 236 E HN 0.358 nan 8.360 nan 0.000 0.477 237 L N 1.102 122.327 121.223 0.004 0.000 2.034 237 L HA -0.142 4.198 4.340 -0.000 0.000 0.203 237 L C 2.411 179.281 176.870 -0.000 0.000 1.074 237 L CA 2.067 56.908 54.840 0.002 0.000 0.748 237 L CB -0.772 41.288 42.059 0.002 0.000 0.905 237 L HN 0.073 nan 8.230 nan 0.000 0.439 238 K N 0.233 120.633 120.400 -0.000 0.000 2.107 238 K HA -0.259 4.061 4.320 -0.000 0.000 0.211 238 K C 1.754 178.353 176.600 -0.002 0.000 1.049 238 K CA 2.283 58.569 56.287 -0.001 0.000 0.927 238 K CB -0.071 32.428 32.500 -0.001 0.000 0.714 238 K HN 0.494 nan 8.250 nan 0.000 0.452 239 E N 0.160 120.359 120.200 -0.001 0.000 2.028 239 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 239 E C 2.099 178.698 176.600 -0.002 0.000 0.984 239 E CA 1.096 57.495 56.400 -0.002 0.000 0.800 239 E CB -0.017 29.682 29.700 -0.002 0.000 0.758 239 E HN 0.259 nan 8.360 nan 0.000 0.448 240 K N 0.785 121.184 120.400 -0.002 0.000 2.147 240 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 240 K C 2.044 178.643 176.600 -0.003 0.000 1.049 240 K CA 1.026 57.312 56.287 -0.002 0.000 0.936 240 K CB 0.041 32.540 32.500 -0.002 0.000 0.722 240 K HN 0.161 nan 8.250 nan 0.000 0.446 241 E N 0.056 120.255 120.200 -0.003 0.000 2.046 241 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 241 E C 0.843 177.441 176.600 -0.003 0.000 0.982 241 E CA 0.522 56.920 56.400 -0.003 0.000 0.800 241 E CB 0.063 29.761 29.700 -0.004 0.000 0.756 241 E HN 0.177 nan 8.360 nan 0.000 0.449 242 A N 0.646 123.464 122.820 -0.003 0.000 2.711 242 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 242 A C 1.101 178.684 177.584 -0.003 0.000 1.607 242 A CA 0.650 52.686 52.037 -0.003 0.000 1.370 242 A CB -0.547 18.451 19.000 -0.003 0.000 0.934 242 A HN 0.269 nan 8.150 nan 0.000 0.628 243 A N -0.681 122.137 122.820 -0.003 0.000 1.938 243 A HA 0.530 4.850 4.320 -0.000 0.000 0.207 243 A C 0.879 178.461 177.584 -0.003 0.000 1.292 243 A CA 0.616 52.651 52.037 -0.003 0.000 0.700 243 A CB 0.375 19.373 19.000 -0.003 0.000 0.947 243 A HN 0.429 nan 8.150 nan 0.000 0.476 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440