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 3e6y_1_B DATA FIRST_RESID 4 DATA SEQUENCE APTAREENVY MAKLAEQAER YEEMVEFMEK VSNSLGSEEL TVEERNLLSV DATA SEQUENCE AYKNVIGARR ASWRIISSIE QKEESRGNEE HVNSIREYRS KIENELSKIC DATA SEQUENCE DGILKLLDAK LIPSAASGDS KVFYLKMKGD YHRYLAEFKT GAERKEAAES DATA SEQUENCE TLTAYKAAQD IATTELAPTH PIRLGLALNF SVFYYEILNS PDRACNLAKQ DATA SEQUENCE AFDEAIAEXX XXXEESYKDS TLIMQLLRDN LTLWTSD 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.561 177.584 -0.038 0.000 1.274 4 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 4 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 5 P HA 0.407 nan 4.420 nan 0.000 0.271 5 P C 0.738 178.023 177.300 -0.026 0.000 1.216 5 P CA 0.356 63.428 63.100 -0.046 0.000 0.776 5 P CB 0.508 32.163 31.700 -0.075 0.000 0.881 6 T N -0.847 113.699 114.554 -0.013 0.000 2.619 6 T HA 0.203 4.553 4.350 0.001 0.000 0.330 6 T C 1.370 176.072 174.700 0.004 0.000 1.037 6 T CA 0.174 62.273 62.100 -0.002 0.000 1.005 6 T CB 0.020 68.890 68.868 0.004 0.000 1.084 6 T HN 0.409 nan 8.240 nan 0.000 0.521 7 A N 0.069 122.897 122.820 0.014 0.000 1.897 7 A HA 0.065 4.385 4.320 0.001 0.000 0.215 7 A C 2.567 180.172 177.584 0.036 0.000 1.181 7 A CA 1.553 53.605 52.037 0.026 0.000 0.620 7 A CB -0.880 18.138 19.000 0.029 0.000 0.821 7 A HN 0.930 nan 8.150 nan 0.000 0.443 8 R N -0.073 120.446 120.500 0.031 0.000 2.096 8 R HA -0.197 4.144 4.340 0.001 0.000 0.229 8 R C 2.091 178.414 176.300 0.038 0.000 1.134 8 R CA 2.043 58.165 56.100 0.037 0.000 0.917 8 R CB -0.442 29.876 30.300 0.029 0.000 0.832 8 R HN 0.630 nan 8.270 nan 0.000 0.430 9 E N -0.038 120.178 120.200 0.027 0.000 2.108 9 E HA -0.307 4.043 4.350 0.001 0.000 0.203 9 E C 2.017 178.641 176.600 0.039 0.000 1.022 9 E CA 2.096 58.513 56.400 0.028 0.000 0.823 9 E CB -0.115 29.588 29.700 0.006 0.000 0.744 9 E HN 0.455 nan 8.360 nan 0.000 0.456 10 E N 0.089 120.302 120.200 0.022 0.000 2.031 10 E HA -0.195 4.155 4.350 0.001 0.000 0.193 10 E C 1.922 178.535 176.600 0.022 0.000 0.994 10 E CA 1.016 57.429 56.400 0.022 0.000 0.800 10 E CB 0.092 29.794 29.700 0.004 0.000 0.752 10 E HN 0.195 nan 8.360 nan 0.000 0.447 11 N N 0.297 119.017 118.700 0.035 0.000 2.120 11 N HA -0.151 4.590 4.740 0.001 0.000 0.188 11 N C 1.968 177.471 175.510 -0.011 0.000 1.024 11 N CA 0.920 53.994 53.050 0.039 0.000 0.852 11 N CB -0.465 38.114 38.487 0.152 0.000 1.003 11 N HN 0.040 nan 8.380 nan 0.000 0.424 12 V N 0.954 120.889 119.914 0.036 0.000 2.278 12 V HA -0.293 3.828 4.120 0.001 0.000 0.251 12 V C 2.053 178.146 176.094 -0.002 0.000 1.062 12 V CA 1.719 64.039 62.300 0.034 0.000 1.038 12 V CB -0.693 31.163 31.823 0.056 0.000 0.646 12 V HN 0.305 nan 8.190 nan 0.000 0.447 13 Y N -0.627 119.611 120.300 -0.103 0.000 2.114 13 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 13 Y C 2.623 178.391 175.900 -0.219 0.000 1.143 13 Y CA 1.952 59.977 58.100 -0.124 0.000 1.135 13 Y CB -0.175 38.223 38.460 -0.102 0.000 0.980 13 Y HN 0.104 nan 8.280 nan 0.000 0.499 14 M N 0.251 119.695 119.600 -0.260 0.000 2.108 14 M HA -0.278 4.202 4.480 0.001 0.000 0.257 14 M C 2.425 178.275 176.300 -0.750 0.000 1.071 14 M CA 1.794 56.666 55.300 -0.714 0.000 1.093 14 M CB -1.944 29.787 32.600 -1.449 0.000 1.345 14 M HN 0.489 nan 8.290 nan 0.000 0.403 15 A N -0.144 122.384 122.820 -0.486 0.000 1.940 15 A HA -0.200 4.121 4.320 0.001 0.000 0.219 15 A C 2.290 179.795 177.584 -0.131 0.000 1.176 15 A CA 1.857 53.817 52.037 -0.129 0.000 0.631 15 A CB -0.548 18.475 19.000 0.039 0.000 0.814 15 A HN 0.521 nan 8.150 nan 0.000 0.446 16 K N -0.412 119.851 120.400 -0.229 0.000 2.148 16 K HA 0.065 4.386 4.320 0.001 0.000 0.204 16 K C 1.773 178.219 176.600 -0.257 0.000 1.050 16 K CA 1.019 57.171 56.287 -0.226 0.000 0.942 16 K CB -0.286 32.037 32.500 -0.296 0.000 0.724 16 K HN 0.467 nan 8.250 nan 0.000 0.446 17 L N 0.325 121.333 121.223 -0.357 0.000 2.056 17 L HA -0.156 4.184 4.340 0.001 0.000 0.207 17 L C 2.557 179.330 176.870 -0.161 0.000 1.078 17 L CA 1.155 55.835 54.840 -0.266 0.000 0.749 17 L CB -0.571 41.324 42.059 -0.274 0.000 0.901 17 L HN 0.201 nan 8.230 nan 0.000 0.433 18 A N -0.399 122.344 122.820 -0.128 0.000 1.930 18 A HA -0.233 4.087 4.320 0.001 0.000 0.217 18 A C 2.275 179.768 177.584 -0.151 0.000 1.175 18 A CA 1.636 53.632 52.037 -0.069 0.000 0.627 18 A CB -0.445 18.603 19.000 0.079 0.000 0.815 18 A HN 0.469 nan 8.150 nan 0.000 0.443 19 E N -0.627 119.514 120.200 -0.098 0.000 2.077 19 E HA -0.227 4.123 4.350 0.001 0.000 0.193 19 E C 2.045 178.579 176.600 -0.109 0.000 0.989 19 E CA 1.185 57.546 56.400 -0.065 0.000 0.800 19 E CB -0.103 29.627 29.700 0.051 0.000 0.746 19 E HN 0.561 nan 8.360 nan 0.000 0.452 20 Q N -0.107 119.632 119.800 -0.100 0.000 2.079 20 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 20 Q C 2.038 177.977 176.000 -0.102 0.000 0.974 20 Q CA 1.381 57.136 55.803 -0.081 0.000 0.840 20 Q CB -0.358 28.331 28.738 -0.081 0.000 0.898 20 Q HN 0.335 nan 8.270 nan 0.000 0.430 21 A N 0.470 123.211 122.820 -0.131 0.000 2.209 21 A HA -0.092 4.228 4.320 0.001 0.000 0.212 21 A C 0.436 177.901 177.584 -0.198 0.000 1.158 21 A CA 0.733 52.693 52.037 -0.129 0.000 0.742 21 A CB -0.220 18.717 19.000 -0.106 0.000 0.790 21 A HN 0.488 nan 8.150 nan 0.000 0.472 22 E N -1.758 118.234 120.200 -0.347 0.000 2.637 22 E HA -0.185 4.166 4.350 0.001 0.000 0.265 22 E C -0.336 175.837 176.600 -0.712 0.000 1.073 22 E CA 0.363 56.375 56.400 -0.646 0.000 0.778 22 E CB -1.188 28.358 29.700 -0.256 0.000 1.362 22 E HN 0.682 nan 8.360 nan 0.000 0.413 23 R N 0.524 120.693 120.500 -0.551 0.000 2.666 23 R HA 0.181 4.521 4.340 0.001 0.000 0.275 23 R C 0.131 176.272 176.300 -0.265 0.000 1.266 23 R CA -0.277 55.645 56.100 -0.298 0.000 1.401 23 R CB 0.253 30.472 30.300 -0.134 0.000 1.145 23 R HN 0.163 nan 8.270 nan 0.000 0.581 24 Y N 0.463 120.758 120.300 -0.009 0.000 2.395 24 Y HA -0.112 4.439 4.550 0.002 0.000 0.293 24 Y C 1.706 177.564 175.900 -0.070 0.000 1.123 24 Y CA 0.705 58.789 58.100 -0.027 0.000 1.227 24 Y CB 0.198 38.643 38.460 -0.026 0.000 1.012 24 Y HN 0.381 nan 8.280 nan 0.000 0.552 25 E N 0.649 120.880 120.200 0.053 0.000 2.058 25 E HA -0.196 4.154 4.350 0.001 0.000 0.194 25 E C 1.914 178.457 176.600 -0.094 0.000 0.997 25 E CA 1.763 58.138 56.400 -0.042 0.000 0.801 25 E CB -0.311 29.365 29.700 -0.041 0.000 0.746 25 E HN 0.533 nan 8.360 nan 0.000 0.450 26 E N 0.100 120.252 120.200 -0.080 0.000 2.077 26 E HA -0.185 4.165 4.350 0.001 0.000 0.193 26 E C 2.075 178.642 176.600 -0.054 0.000 0.989 26 E CA 1.068 57.377 56.400 -0.152 0.000 0.800 26 E CB -0.211 29.469 29.700 -0.033 0.000 0.746 26 E HN 0.268 nan 8.360 nan 0.000 0.452 27 M N 0.859 120.519 119.600 0.101 0.000 2.159 27 M HA -0.161 4.320 4.480 0.001 0.000 0.263 27 M C 2.172 178.523 176.300 0.084 0.000 1.063 27 M CA 1.214 56.630 55.300 0.192 0.000 1.110 27 M CB 0.085 32.787 32.600 0.170 0.000 1.374 27 M HN -0.010 nan 8.290 nan 0.000 0.411 28 V N 1.265 121.142 119.914 -0.061 0.000 2.255 28 V HA -0.307 3.813 4.120 0.001 0.000 0.247 28 V C 2.021 178.034 176.094 -0.136 0.000 1.051 28 V CA 2.434 64.607 62.300 -0.210 0.000 1.018 28 V CB -0.954 30.584 31.823 -0.475 0.000 0.641 28 V HN 0.559 nan 8.190 nan 0.000 0.445 29 E N -0.398 119.687 120.200 -0.191 0.000 2.097 29 E HA -0.246 4.105 4.350 0.001 0.000 0.196 29 E C 2.060 178.556 176.600 -0.174 0.000 1.000 29 E CA 1.763 58.027 56.400 -0.226 0.000 0.804 29 E CB -0.333 29.143 29.700 -0.373 0.000 0.740 29 E HN 0.656 nan 8.360 nan 0.000 0.454 30 F N 0.047 119.989 119.950 -0.013 0.000 2.259 30 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 30 F C 2.359 178.168 175.800 0.016 0.000 1.088 30 F CA 0.419 58.421 58.000 0.004 0.000 1.358 30 F CB -0.007 38.996 39.000 0.005 0.000 1.040 30 F HN 0.004 nan 8.300 nan 0.000 0.505 31 M N -0.384 119.331 119.600 0.192 0.000 2.492 31 M HA -0.082 4.398 4.480 0.001 0.000 0.262 31 M C 1.833 178.200 176.300 0.112 0.000 1.090 31 M CA 1.134 56.520 55.300 0.144 0.000 1.110 31 M CB -0.774 31.908 32.600 0.137 0.000 1.407 31 M HN 0.142 nan 8.290 nan 0.000 0.470 32 E N 0.542 120.789 120.200 0.078 0.000 2.046 32 E HA -0.127 4.224 4.350 0.001 0.000 0.190 32 E C 1.878 178.512 176.600 0.057 0.000 0.982 32 E CA 1.164 57.605 56.400 0.067 0.000 0.800 32 E CB 0.204 29.927 29.700 0.039 0.000 0.756 32 E HN 0.323 nan 8.360 nan 0.000 0.449 33 K N -0.181 120.253 120.400 0.056 0.000 2.077 33 K HA -0.227 4.094 4.320 0.001 0.000 0.213 33 K C 2.037 178.678 176.600 0.069 0.000 1.051 33 K CA 1.781 58.106 56.287 0.064 0.000 0.929 33 K CB -0.359 32.197 32.500 0.094 0.000 0.715 33 K HN 0.022 nan 8.250 nan 0.000 0.451 34 V N 0.934 120.900 119.914 0.086 0.000 2.287 34 V HA -0.298 3.822 4.120 0.001 0.000 0.248 34 V C 2.189 178.312 176.094 0.049 0.000 1.053 34 V CA 2.101 64.443 62.300 0.070 0.000 1.027 34 V CB -0.491 31.380 31.823 0.079 0.000 0.646 34 V HN 0.307 nan 8.190 nan 0.000 0.447 35 S N 0.776 116.507 115.700 0.050 0.000 2.351 35 S HA -0.150 4.320 4.470 0.001 0.000 0.220 35 S C 1.356 175.965 174.600 0.014 0.000 1.035 35 S CA 1.482 59.699 58.200 0.028 0.000 1.031 35 S CB -0.425 62.795 63.200 0.034 0.000 0.928 35 S HN 0.639 nan 8.310 nan 0.000 0.433 36 N N 1.451 120.163 118.700 0.019 0.000 2.484 36 N HA 0.148 4.888 4.740 0.001 0.000 0.245 36 N C 0.437 175.955 175.510 0.012 0.000 1.184 36 N CA 0.257 53.313 53.050 0.010 0.000 0.884 36 N CB 0.386 38.879 38.487 0.009 0.000 1.182 36 N HN 0.513 nan 8.380 nan 0.000 0.493 37 S N -2.035 113.674 115.700 0.015 0.000 2.728 37 S HA 0.241 4.712 4.470 0.001 0.000 0.257 37 S C 0.774 175.380 174.600 0.009 0.000 1.060 37 S CA -0.403 57.805 58.200 0.015 0.000 1.126 37 S CB 0.506 63.720 63.200 0.024 0.000 1.099 37 S HN 0.028 nan 8.310 nan 0.000 0.617 38 L N 0.613 121.840 121.223 0.006 0.000 2.553 38 L HA 0.614 4.955 4.340 0.001 0.000 0.185 38 L C 1.709 178.575 176.870 -0.006 0.000 1.137 38 L CA 0.325 55.165 54.840 0.000 0.000 0.919 38 L CB -0.162 41.894 42.059 -0.004 0.000 1.560 38 L HN 0.446 nan 8.230 nan 0.000 0.515 39 G N -1.916 106.878 108.800 -0.010 0.000 3.121 39 G HA2 -0.051 3.910 3.960 0.001 0.000 0.133 39 G HA3 -0.051 3.910 3.960 0.001 0.000 0.133 39 G C 0.876 175.766 174.900 -0.017 0.000 1.398 39 G CA 0.732 45.824 45.100 -0.013 0.000 1.037 39 G HN 0.471 nan 8.290 nan 0.000 0.644 40 S N 0.239 115.931 115.700 -0.013 0.000 2.427 40 S HA 0.198 4.669 4.470 0.001 0.000 0.224 40 S C 0.757 175.348 174.600 -0.014 0.000 1.047 40 S CA 0.564 58.755 58.200 -0.014 0.000 0.953 40 S CB -0.264 62.930 63.200 -0.009 0.000 0.824 40 S HN 0.343 nan 8.310 nan 0.000 0.502 41 E N 2.906 123.101 120.200 -0.009 0.000 2.653 41 E HA -0.028 4.322 4.350 0.001 0.000 0.264 41 E C 0.349 176.943 176.600 -0.010 0.000 0.949 41 E CA 0.476 56.873 56.400 -0.005 0.000 0.953 41 E CB 0.221 29.921 29.700 0.000 0.000 0.925 41 E HN 0.566 nan 8.360 nan 0.000 0.475 42 E N 3.497 123.695 120.200 -0.002 0.000 2.283 42 E HA 0.236 4.586 4.350 0.001 0.000 0.271 42 E C -0.502 176.107 176.600 0.016 0.000 1.031 42 E CA -0.685 55.716 56.400 0.002 0.000 0.868 42 E CB 0.839 30.553 29.700 0.024 0.000 1.094 42 E HN 0.320 nan 8.360 nan 0.000 0.401 43 L N 1.881 123.122 121.223 0.029 0.000 2.467 43 L HA 0.099 4.439 4.340 0.001 0.000 0.270 43 L C 1.149 178.028 176.870 0.014 0.000 1.205 43 L CA -0.206 54.653 54.840 0.032 0.000 0.828 43 L CB 0.377 42.470 42.059 0.057 0.000 1.101 43 L HN 0.744 nan 8.230 nan 0.000 0.479 44 T N -1.451 113.107 114.554 0.006 0.000 2.766 44 T HA 0.146 4.496 4.350 0.001 0.000 0.295 44 T C 1.249 175.926 174.700 -0.039 0.000 1.024 44 T CA -0.882 61.213 62.100 -0.008 0.000 1.018 44 T CB 1.186 70.056 68.868 0.005 0.000 1.002 44 T HN 0.271 nan 8.240 nan 0.000 0.532 45 V N 1.038 120.921 119.914 -0.052 0.000 2.332 45 V HA -0.157 3.964 4.120 0.001 0.000 0.248 45 V C 2.832 178.898 176.094 -0.048 0.000 1.055 45 V CA 2.444 64.691 62.300 -0.089 0.000 1.038 45 V CB -1.079 30.713 31.823 -0.052 0.000 0.651 45 V HN 1.078 nan 8.190 nan 0.000 0.450 46 E N 0.130 120.327 120.200 -0.005 0.000 2.038 46 E HA -0.288 4.063 4.350 0.001 0.000 0.195 46 E C 2.155 178.779 176.600 0.039 0.000 1.000 46 E CA 1.917 58.331 56.400 0.023 0.000 0.803 46 E CB -0.118 29.598 29.700 0.027 0.000 0.750 46 E HN 0.728 nan 8.360 nan 0.000 0.448 47 E N 0.116 120.336 120.200 0.033 0.000 2.058 47 E HA -0.245 4.106 4.350 0.001 0.000 0.194 47 E C 2.315 178.965 176.600 0.084 0.000 0.997 47 E CA 1.819 58.254 56.400 0.058 0.000 0.801 47 E CB -0.207 29.524 29.700 0.052 0.000 0.746 47 E HN 0.350 nan 8.360 nan 0.000 0.450 48 R N 0.904 121.427 120.500 0.038 0.000 2.115 48 R HA -0.040 4.300 4.340 0.001 0.000 0.230 48 R C 1.670 178.105 176.300 0.224 0.000 1.111 48 R CA 1.643 57.788 56.100 0.074 0.000 0.976 48 R CB -0.559 29.603 30.300 -0.229 0.000 0.870 48 R HN 0.165 nan 8.270 nan 0.000 0.445 49 N N 1.052 119.845 118.700 0.155 0.000 2.120 49 N HA -0.113 4.627 4.740 0.001 0.000 0.188 49 N C 1.920 177.555 175.510 0.209 0.000 1.024 49 N CA 1.323 54.516 53.050 0.239 0.000 0.852 49 N CB -0.152 38.428 38.487 0.154 0.000 1.003 49 N HN 0.152 nan 8.380 nan 0.000 0.424 50 L N 0.605 121.923 121.223 0.158 0.000 2.017 50 L HA -0.174 4.166 4.340 0.001 0.000 0.208 50 L C 2.408 179.388 176.870 0.183 0.000 1.073 50 L CA 0.706 55.634 54.840 0.148 0.000 0.745 50 L CB -0.445 41.681 42.059 0.110 0.000 0.894 50 L HN 0.215 nan 8.230 nan 0.000 0.432 51 L N -0.305 121.047 121.223 0.215 0.000 2.042 51 L HA -0.256 4.084 4.340 0.001 0.000 0.210 51 L C 2.832 179.901 176.870 0.332 0.000 1.076 51 L CA 2.181 57.182 54.840 0.269 0.000 0.749 51 L CB -0.612 41.624 42.059 0.295 0.000 0.893 51 L HN 0.317 nan 8.230 nan 0.000 0.432 52 S N -1.639 114.259 115.700 0.331 0.000 2.368 52 S HA -0.151 4.320 4.470 0.001 0.000 0.225 52 S C 1.938 176.685 174.600 0.245 0.000 1.030 52 S CA 1.603 59.989 58.200 0.309 0.000 0.999 52 S CB -0.536 62.854 63.200 0.316 0.000 0.844 52 S HN 0.282 nan 8.310 nan 0.000 0.459 53 V N 2.336 122.366 119.914 0.194 0.000 2.323 53 V HA -0.035 4.085 4.120 0.001 0.000 0.244 53 V C 3.070 179.216 176.094 0.087 0.000 1.041 53 V CA 1.546 63.920 62.300 0.123 0.000 1.025 53 V CB -1.580 30.313 31.823 0.116 0.000 0.656 53 V HN 0.651 nan 8.190 nan 0.000 0.451 54 A N -0.688 122.210 122.820 0.131 0.000 1.869 54 A HA -0.308 4.012 4.320 0.001 0.000 0.218 54 A C 2.110 179.698 177.584 0.007 0.000 1.203 54 A CA 2.477 54.565 52.037 0.085 0.000 0.638 54 A CB -0.974 18.058 19.000 0.054 0.000 0.831 54 A HN 0.563 nan 8.150 nan 0.000 0.450 55 Y N -0.394 119.960 120.300 0.089 0.000 2.242 55 Y HA -0.124 4.427 4.550 0.001 0.000 0.291 55 Y C 2.453 178.435 175.900 0.137 0.000 1.137 55 Y CA 1.913 60.073 58.100 0.100 0.000 1.181 55 Y CB -0.193 38.306 38.460 0.066 0.000 0.989 55 Y HN 0.363 nan 8.280 nan 0.000 0.527 56 K N 0.671 121.237 120.400 0.277 0.000 2.009 56 K HA -0.169 4.151 4.320 0.001 0.000 0.210 56 K C 1.667 178.233 176.600 -0.056 0.000 1.049 56 K CA 1.985 58.350 56.287 0.131 0.000 0.929 56 K CB -0.363 32.188 32.500 0.085 0.000 0.714 56 K HN 0.224 nan 8.250 nan 0.000 0.440 57 N N -0.016 118.558 118.700 -0.210 0.000 2.188 57 N HA -0.137 4.604 4.740 0.001 0.000 0.184 57 N C 1.795 177.143 175.510 -0.270 0.000 1.018 57 N CA 1.464 54.245 53.050 -0.448 0.000 0.858 57 N CB -0.168 37.552 38.487 -1.278 0.000 0.989 57 N HN 0.015 nan 8.380 nan 0.000 0.426 58 V N 1.707 121.541 119.914 -0.134 0.000 2.295 58 V HA -0.189 3.931 4.120 0.001 0.000 0.246 58 V C 2.323 178.418 176.094 0.001 0.000 1.049 58 V CA 1.207 63.495 62.300 -0.020 0.000 1.024 58 V CB -0.306 31.506 31.823 -0.019 0.000 0.648 58 V HN 0.167 nan 8.190 nan 0.000 0.447 59 I N 0.532 121.127 120.570 0.040 0.000 2.353 59 I HA -0.056 4.115 4.170 0.001 0.000 0.248 59 I C 2.290 178.337 176.117 -0.117 0.000 1.119 59 I CA 1.592 62.892 61.300 -0.001 0.000 1.417 59 I CB -0.547 37.495 38.000 0.071 0.000 1.078 59 I HN 0.257 nan 8.210 nan 0.000 0.421 60 G N -0.153 108.561 108.800 -0.144 0.000 2.448 60 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 60 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 60 G C 1.700 176.542 174.900 -0.095 0.000 1.127 60 G CA 0.667 45.670 45.100 -0.162 0.000 0.766 60 G HN 0.539 nan 8.290 nan 0.000 0.552 61 A N 0.689 123.470 122.820 -0.066 0.000 1.929 61 A HA 0.128 4.448 4.320 0.001 0.000 0.216 61 A C 2.467 180.043 177.584 -0.013 0.000 1.176 61 A CA 1.536 53.559 52.037 -0.023 0.000 0.628 61 A CB -0.235 18.768 19.000 0.005 0.000 0.816 61 A HN 0.262 nan 8.150 nan 0.000 0.444 62 R N 0.000 120.482 120.500 -0.029 0.000 2.081 62 R HA -0.000 4.340 4.340 0.001 0.000 0.235 62 R C 2.323 178.623 176.300 0.001 0.000 1.131 62 R CA 1.572 57.655 56.100 -0.028 0.000 0.960 62 R CB -0.405 29.857 30.300 -0.064 0.000 0.856 62 R HN 0.517 nan 8.270 nan 0.000 0.436 63 R N -0.010 120.461 120.500 -0.049 0.000 2.083 63 R HA -0.078 4.262 4.340 0.001 0.000 0.237 63 R C 2.246 178.604 176.300 0.097 0.000 1.137 63 R CA 1.496 57.590 56.100 -0.011 0.000 0.951 63 R CB -0.601 29.625 30.300 -0.124 0.000 0.851 63 R HN 0.258 nan 8.270 nan 0.000 0.434 64 A N 0.888 123.734 122.820 0.043 0.000 1.883 64 A HA -0.190 4.131 4.320 0.001 0.000 0.217 64 A C 2.317 179.952 177.584 0.085 0.000 1.186 64 A CA 1.973 54.047 52.037 0.061 0.000 0.624 64 A CB -0.532 18.484 19.000 0.027 0.000 0.822 64 A HN 0.251 nan 8.150 nan 0.000 0.444 65 S N -2.077 113.670 115.700 0.078 0.000 2.368 65 S HA -0.173 4.298 4.470 0.001 0.000 0.224 65 S C 1.491 176.136 174.600 0.075 0.000 1.029 65 S CA 1.246 59.484 58.200 0.064 0.000 0.988 65 S CB -0.447 62.776 63.200 0.038 0.000 0.838 65 S HN 0.760 nan 8.310 nan 0.000 0.462 66 W N 2.409 123.673 121.300 -0.061 0.000 2.332 66 W HA -0.155 4.505 4.660 0.000 0.000 0.321 66 W C 2.408 178.922 176.519 -0.008 0.000 1.219 66 W CA 1.503 58.813 57.345 -0.059 0.000 1.277 66 W CB -0.352 29.044 29.460 -0.107 0.000 1.161 66 W HN 0.128 nan 8.180 nan 0.000 0.476 67 R N -0.157 120.540 120.500 0.328 0.000 2.112 67 R HA -0.247 4.094 4.340 0.001 0.000 0.242 67 R C 2.152 178.433 176.300 -0.031 0.000 1.137 67 R CA 2.660 58.860 56.100 0.168 0.000 0.944 67 R CB -1.055 29.368 30.300 0.205 0.000 0.857 67 R HN 0.297 nan 8.270 nan 0.000 0.435 68 I N 0.182 120.747 120.570 -0.010 0.000 2.118 68 I HA -0.318 3.852 4.170 0.001 0.000 0.241 68 I C 2.033 178.095 176.117 -0.093 0.000 1.070 68 I CA 1.294 62.574 61.300 -0.033 0.000 1.327 68 I CB -0.358 37.641 38.000 -0.002 0.000 1.034 68 I HN 0.118 nan 8.210 nan 0.000 0.405 69 I N 0.307 120.792 120.570 -0.142 0.000 2.394 69 I HA -0.218 3.952 4.170 0.001 0.000 0.251 69 I C 2.677 178.625 176.117 -0.281 0.000 1.136 69 I CA 1.271 62.473 61.300 -0.165 0.000 1.425 69 I CB -0.605 37.330 38.000 -0.108 0.000 1.079 69 I HN 0.058 nan 8.210 nan 0.000 0.425 70 S N -0.458 114.960 115.700 -0.470 0.000 2.368 70 S HA -0.153 4.317 4.470 0.001 0.000 0.225 70 S C 2.287 176.758 174.600 -0.216 0.000 1.030 70 S CA 1.630 59.545 58.200 -0.475 0.000 0.999 70 S CB -0.188 62.575 63.200 -0.729 0.000 0.844 70 S HN 0.417 nan 8.310 nan 0.000 0.459 71 S N 1.054 116.667 115.700 -0.146 0.000 2.382 71 S HA 0.046 4.517 4.470 0.001 0.000 0.228 71 S C 1.712 176.275 174.600 -0.063 0.000 1.027 71 S CA 0.862 59.019 58.200 -0.070 0.000 0.991 71 S CB -0.299 62.878 63.200 -0.038 0.000 0.823 71 S HN 0.427 nan 8.310 nan 0.000 0.469 72 I N 1.660 122.183 120.570 -0.078 0.000 2.252 72 I HA -0.210 3.960 4.170 0.001 0.000 0.245 72 I C 2.602 178.686 176.117 -0.055 0.000 1.102 72 I CA 1.390 62.651 61.300 -0.065 0.000 1.385 72 I CB -0.493 37.463 38.000 -0.073 0.000 1.064 72 I HN 0.455 nan 8.210 nan 0.000 0.414 73 E N 1.049 121.209 120.200 -0.067 0.000 2.072 73 E HA -0.262 4.088 4.350 0.001 0.000 0.191 73 E C 2.043 178.628 176.600 -0.025 0.000 0.985 73 E CA 0.904 57.281 56.400 -0.039 0.000 0.801 73 E CB -0.451 29.223 29.700 -0.043 0.000 0.750 73 E HN 0.516 nan 8.360 nan 0.000 0.452 74 Q N 0.619 120.397 119.800 -0.036 0.000 2.135 74 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 74 Q C 2.575 178.571 176.000 -0.007 0.000 0.981 74 Q CA 2.262 58.055 55.803 -0.016 0.000 0.856 74 Q CB -0.366 28.362 28.738 -0.016 0.000 0.902 74 Q HN 0.487 nan 8.270 nan 0.000 0.425 75 K N 0.986 121.379 120.400 -0.012 0.000 2.211 75 K HA -0.152 4.168 4.320 0.001 0.000 0.203 75 K C 1.589 178.193 176.600 0.006 0.000 1.050 75 K CA 1.593 57.878 56.287 -0.004 0.000 0.945 75 K CB -0.238 32.257 32.500 -0.009 0.000 0.732 75 K HN 0.174 nan 8.250 nan 0.000 0.451 76 E N -0.204 120.001 120.200 0.009 0.000 2.318 76 E HA -0.013 4.337 4.350 0.001 0.000 0.193 76 E C 1.959 178.576 176.600 0.028 0.000 0.998 76 E CA 0.086 56.506 56.400 0.033 0.000 0.859 76 E CB 0.293 30.025 29.700 0.054 0.000 0.812 76 E HN 0.484 nan 8.360 nan 0.000 0.492 77 E N -0.039 120.171 120.200 0.016 0.000 2.085 77 E HA -0.142 4.208 4.350 0.001 0.000 0.194 77 E C 1.800 178.407 176.600 0.012 0.000 0.994 77 E CA 1.580 57.988 56.400 0.014 0.000 0.801 77 E CB -0.009 29.698 29.700 0.011 0.000 0.743 77 E HN 0.261 nan 8.360 nan 0.000 0.453 78 S N -0.547 115.160 115.700 0.011 0.000 2.501 78 S HA 0.015 4.485 4.470 0.001 0.000 0.220 78 S C 1.862 176.469 174.600 0.010 0.000 0.997 78 S CA -0.065 58.141 58.200 0.010 0.000 0.919 78 S CB 0.120 63.326 63.200 0.009 0.000 0.778 78 S HN -0.004 nan 8.310 nan 0.000 0.523 79 R N 0.984 121.493 120.500 0.014 0.000 2.339 79 R HA 0.353 4.694 4.340 0.001 0.000 0.199 79 R C 1.870 178.176 176.300 0.010 0.000 1.018 79 R CA 0.483 56.592 56.100 0.016 0.000 1.036 79 R CB -1.497 28.819 30.300 0.026 0.000 0.899 79 R HN 0.848 nan 8.270 nan 0.000 0.473 80 G N 0.557 109.361 108.800 0.008 0.000 2.162 80 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 80 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 80 G C -0.021 174.875 174.900 -0.008 0.000 0.976 80 G CA 0.267 45.367 45.100 -0.000 0.000 0.655 80 G HN 0.518 nan 8.290 nan 0.000 0.533 81 N N 0.632 119.333 118.700 0.002 0.000 2.448 81 N HA 0.476 5.216 4.740 0.001 0.000 0.250 81 N C 1.086 176.578 175.510 -0.029 0.000 1.136 81 N CA 0.051 53.087 53.050 -0.022 0.000 0.953 81 N CB 0.962 39.469 38.487 0.034 0.000 1.251 81 N HN 0.440 nan 8.380 nan 0.000 0.502 82 E N 1.731 121.895 120.200 -0.060 0.000 2.060 82 E HA -0.079 4.271 4.350 0.001 0.000 0.189 82 E C 1.962 178.540 176.600 -0.036 0.000 0.974 82 E CA 1.342 57.722 56.400 -0.034 0.000 0.808 82 E CB 0.114 29.794 29.700 -0.033 0.000 0.768 82 E HN 0.667 nan 8.360 nan 0.000 0.453 83 E N 0.110 120.256 120.200 -0.089 0.000 2.077 83 E HA -0.232 4.119 4.350 0.001 0.000 0.193 83 E C 1.733 178.336 176.600 0.005 0.000 0.989 83 E CA 1.864 58.225 56.400 -0.066 0.000 0.800 83 E CB -1.090 28.546 29.700 -0.107 0.000 0.746 83 E HN 0.571 nan 8.360 nan 0.000 0.452 84 H N -0.328 118.732 119.070 -0.017 0.000 2.290 84 H HA -0.095 4.462 4.556 0.001 0.000 0.298 84 H C 2.456 177.771 175.328 -0.021 0.000 1.087 84 H CA 1.290 57.323 56.048 -0.025 0.000 1.291 84 H CB -0.021 29.724 29.762 -0.028 0.000 1.369 84 H HN 0.281 nan 8.280 nan 0.000 0.492 85 V N 1.474 121.457 119.914 0.114 0.000 2.317 85 V HA -0.333 3.787 4.120 0.001 0.000 0.251 85 V C 2.033 178.155 176.094 0.046 0.000 1.065 85 V CA 1.923 64.257 62.300 0.057 0.000 1.049 85 V CB -0.398 31.446 31.823 0.035 0.000 0.651 85 V HN 0.544 nan 8.190 nan 0.000 0.450 86 N N -0.220 118.508 118.700 0.046 0.000 2.216 86 N HA -0.087 4.654 4.740 0.001 0.000 0.183 86 N C 2.091 177.631 175.510 0.050 0.000 1.017 86 N CA 1.611 54.686 53.050 0.041 0.000 0.861 86 N CB -0.105 38.401 38.487 0.031 0.000 0.986 86 N HN 0.466 nan 8.380 nan 0.000 0.428 87 S N 1.119 116.851 115.700 0.053 0.000 2.371 87 S HA 0.059 4.530 4.470 0.001 0.000 0.224 87 S C 2.137 176.770 174.600 0.055 0.000 1.029 87 S CA 0.467 58.696 58.200 0.047 0.000 0.978 87 S CB -0.030 63.190 63.200 0.034 0.000 0.833 87 S HN 0.247 nan 8.310 nan 0.000 0.466 88 I N 1.369 121.963 120.570 0.040 0.000 2.179 88 I HA -0.214 3.956 4.170 0.001 0.000 0.242 88 I C 2.747 178.910 176.117 0.077 0.000 1.088 88 I CA 1.206 62.534 61.300 0.047 0.000 1.357 88 I CB -0.318 37.684 38.000 0.003 0.000 1.051 88 I HN 0.201 nan 8.210 nan 0.000 0.409 89 R N 1.040 121.571 120.500 0.053 0.000 2.113 89 R HA -0.244 4.096 4.340 0.001 0.000 0.244 89 R C 2.120 178.466 176.300 0.076 0.000 1.142 89 R CA 2.075 58.207 56.100 0.053 0.000 0.953 89 R CB -0.181 30.148 30.300 0.048 0.000 0.860 89 R HN 0.431 nan 8.270 nan 0.000 0.438 90 E N -1.295 118.960 120.200 0.092 0.000 2.208 90 E HA -0.195 4.155 4.350 0.001 0.000 0.193 90 E C 1.550 178.230 176.600 0.134 0.000 0.988 90 E CA 0.785 57.244 56.400 0.098 0.000 0.828 90 E CB -0.025 29.727 29.700 0.086 0.000 0.763 90 E HN 0.395 nan 8.360 nan 0.000 0.478 91 Y N 1.420 121.719 120.300 -0.002 0.000 2.243 91 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 91 Y C 2.358 178.251 175.900 -0.012 0.000 1.124 91 Y CA 1.282 59.376 58.100 -0.010 0.000 1.159 91 Y CB 0.041 38.484 38.460 -0.028 0.000 1.008 91 Y HN -0.198 nan 8.280 nan 0.000 0.527 92 R N -0.694 119.830 120.500 0.041 0.000 2.105 92 R HA -0.159 4.181 4.340 0.001 0.000 0.239 92 R C 2.295 178.606 176.300 0.019 0.000 1.135 92 R CA 1.700 57.771 56.100 -0.048 0.000 0.967 92 R CB -0.368 29.886 30.300 -0.077 0.000 0.861 92 R HN 0.226 nan 8.270 nan 0.000 0.442 93 S N 0.278 116.003 115.700 0.041 0.000 2.383 93 S HA -0.115 4.356 4.470 0.001 0.000 0.227 93 S C 1.646 176.252 174.600 0.009 0.000 1.026 93 S CA 1.274 59.511 58.200 0.062 0.000 0.981 93 S CB -0.075 63.165 63.200 0.068 0.000 0.818 93 S HN 0.360 nan 8.310 nan 0.000 0.472 94 K N 0.777 121.147 120.400 -0.051 0.000 2.057 94 K HA -0.026 4.294 4.320 0.001 0.000 0.207 94 K C 1.828 178.348 176.600 -0.134 0.000 1.049 94 K CA 1.225 57.456 56.287 -0.094 0.000 0.931 94 K CB -0.205 32.215 32.500 -0.134 0.000 0.714 94 K HN 0.280 nan 8.250 nan 0.000 0.440 95 I N 1.232 121.692 120.570 -0.183 0.000 2.315 95 I HA -0.227 3.943 4.170 0.001 0.000 0.248 95 I C 1.988 178.039 176.117 -0.110 0.000 1.117 95 I CA 1.340 62.560 61.300 -0.134 0.000 1.404 95 I CB -0.118 37.824 38.000 -0.096 0.000 1.071 95 I HN 0.216 nan 8.210 nan 0.000 0.419 96 E N 0.605 120.762 120.200 -0.072 0.000 2.150 96 E HA -0.184 4.167 4.350 0.001 0.000 0.193 96 E C 1.829 178.382 176.600 -0.080 0.000 0.985 96 E CA 0.922 57.203 56.400 -0.197 0.000 0.814 96 E CB -0.111 29.606 29.700 0.029 0.000 0.752 96 E HN 0.477 nan 8.360 nan 0.000 0.466 97 N N 1.096 119.787 118.700 -0.014 0.000 2.166 97 N HA -0.160 4.580 4.740 0.001 0.000 0.186 97 N C 1.514 177.024 175.510 -0.000 0.000 1.019 97 N CA 1.019 54.079 53.050 0.018 0.000 0.856 97 N CB -0.101 38.395 38.487 0.015 0.000 0.993 97 N HN 0.340 nan 8.380 nan 0.000 0.426 98 E N 0.869 121.044 120.200 -0.042 0.000 2.047 98 E HA -0.052 4.299 4.350 0.001 0.000 0.191 98 E C 2.181 178.766 176.600 -0.025 0.000 0.987 98 E CA 0.446 56.827 56.400 -0.031 0.000 0.799 98 E CB -0.188 29.483 29.700 -0.048 0.000 0.752 98 E HN 0.254 nan 8.360 nan 0.000 0.449 99 L N 1.072 122.228 121.223 -0.111 0.000 2.013 99 L HA -0.237 4.103 4.340 0.001 0.000 0.212 99 L C 2.618 179.544 176.870 0.093 0.000 1.073 99 L CA 1.135 55.899 54.840 -0.126 0.000 0.753 99 L CB -0.333 41.357 42.059 -0.615 0.000 0.890 99 L HN 0.065 nan 8.230 nan 0.000 0.432 100 S N -0.671 115.119 115.700 0.151 0.000 2.368 100 S HA -0.185 4.285 4.470 0.001 0.000 0.225 100 S C 1.935 176.608 174.600 0.122 0.000 1.030 100 S CA 1.206 59.545 58.200 0.231 0.000 0.999 100 S CB -0.122 63.206 63.200 0.213 0.000 0.844 100 S HN 0.325 nan 8.310 nan 0.000 0.459 101 K N 0.455 120.904 120.400 0.082 0.000 2.211 101 K HA 0.064 4.384 4.320 0.001 0.000 0.203 101 K C 1.877 178.522 176.600 0.076 0.000 1.050 101 K CA 0.846 57.169 56.287 0.060 0.000 0.945 101 K CB -0.198 32.328 32.500 0.042 0.000 0.732 101 K HN 0.346 nan 8.250 nan 0.000 0.451 102 I N 0.254 120.886 120.570 0.103 0.000 2.235 102 I HA -0.303 3.867 4.170 0.001 0.000 0.241 102 I C 2.330 178.519 176.117 0.121 0.000 1.085 102 I CA 0.769 62.168 61.300 0.165 0.000 1.378 102 I CB -0.287 37.828 38.000 0.192 0.000 1.076 102 I HN 0.184 nan 8.210 nan 0.000 0.415 103 C N 0.596 119.971 119.300 0.125 0.000 2.403 103 C HA -0.230 4.231 4.460 0.001 0.000 0.277 103 C C 2.607 177.534 174.990 -0.106 0.000 1.248 103 C CA 1.180 60.227 59.018 0.047 0.000 1.762 103 C CB -1.041 26.781 27.740 0.137 0.000 2.014 103 C HN 0.573 nan 8.230 nan 0.000 0.486 104 D N 0.624 120.999 120.400 -0.041 0.000 2.104 104 D HA -0.064 4.576 4.640 0.001 0.000 0.194 104 D C 2.294 178.537 176.300 -0.094 0.000 0.994 104 D CA 1.896 55.858 54.000 -0.063 0.000 0.830 104 D CB -0.739 40.054 40.800 -0.012 0.000 0.959 104 D HN 0.433 nan 8.370 nan 0.000 0.452 105 G N 0.897 109.666 108.800 -0.050 0.000 2.631 105 G HA2 -0.312 3.648 3.960 0.001 0.000 0.219 105 G HA3 -0.312 3.648 3.960 0.001 0.000 0.219 105 G C 1.699 176.476 174.900 -0.206 0.000 1.214 105 G CA 1.265 46.352 45.100 -0.021 0.000 0.785 105 G HN 0.413 nan 8.290 nan 0.000 0.596 106 I N 0.651 120.891 120.570 -0.550 0.000 2.500 106 I HA 0.103 4.273 4.170 0.001 0.000 0.252 106 I C 2.573 178.400 176.117 -0.483 0.000 1.142 106 I CA 0.582 61.398 61.300 -0.806 0.000 1.451 106 I CB -0.193 36.801 38.000 -1.677 0.000 1.093 106 I HN 0.185 nan 8.210 nan 0.000 0.430 107 L N 0.525 121.514 121.223 -0.390 0.000 2.017 107 L HA -0.225 4.115 4.340 0.001 0.000 0.208 107 L C 2.643 179.405 176.870 -0.180 0.000 1.073 107 L CA 1.654 56.330 54.840 -0.273 0.000 0.745 107 L CB -1.056 40.837 42.059 -0.276 0.000 0.894 107 L HN 0.218 nan 8.230 nan 0.000 0.432 108 K N 0.909 121.220 120.400 -0.149 0.000 2.015 108 K HA -0.272 4.049 4.320 0.001 0.000 0.216 108 K C 2.227 178.768 176.600 -0.098 0.000 1.052 108 K CA 2.313 58.541 56.287 -0.098 0.000 0.937 108 K CB -0.533 31.924 32.500 -0.072 0.000 0.719 108 K HN 0.184 nan 8.250 nan 0.000 0.446 109 L N 1.182 122.338 121.223 -0.113 0.000 2.083 109 L HA -0.142 4.199 4.340 0.001 0.000 0.209 109 L C 2.299 179.091 176.870 -0.130 0.000 1.083 109 L CA 1.300 56.078 54.840 -0.102 0.000 0.752 109 L CB -0.613 41.396 42.059 -0.084 0.000 0.899 109 L HN 0.158 nan 8.230 nan 0.000 0.433 110 L N 0.043 121.177 121.223 -0.149 0.000 2.017 110 L HA -0.206 4.135 4.340 0.001 0.000 0.208 110 L C 2.224 179.027 176.870 -0.112 0.000 1.073 110 L CA 1.827 56.584 54.840 -0.139 0.000 0.745 110 L CB -1.285 40.708 42.059 -0.111 0.000 0.894 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 D N -0.966 119.379 120.400 -0.091 0.000 2.117 111 D HA -0.078 4.562 4.640 0.001 0.000 0.198 111 D C 2.161 178.422 176.300 -0.066 0.000 0.982 111 D CA 1.379 55.340 54.000 -0.065 0.000 0.828 111 D CB -0.110 40.660 40.800 -0.051 0.000 0.967 111 D HN 0.344 nan 8.370 nan 0.000 0.464 112 A N 0.219 122.996 122.820 -0.072 0.000 1.874 112 A HA -0.051 4.270 4.320 0.001 0.000 0.214 112 A C 1.992 179.530 177.584 -0.076 0.000 1.189 112 A CA 1.338 53.337 52.037 -0.064 0.000 0.615 112 A CB 0.004 18.971 19.000 -0.055 0.000 0.830 112 A HN 0.087 nan 8.150 nan 0.000 0.443 113 K N -0.911 119.427 120.400 -0.103 0.000 2.324 113 K HA 0.372 4.692 4.320 0.001 0.000 0.222 113 K C 1.770 178.253 176.600 -0.196 0.000 1.107 113 K CA 0.412 56.625 56.287 -0.123 0.000 0.873 113 K CB -0.282 32.151 32.500 -0.111 0.000 1.270 113 K HN 0.276 nan 8.250 nan 0.000 0.456 114 L N 1.154 122.193 121.223 -0.306 0.000 2.017 114 L HA -0.139 4.201 4.340 0.001 0.000 0.208 114 L C 2.338 178.866 176.870 -0.570 0.000 1.073 114 L CA 1.326 55.781 54.840 -0.640 0.000 0.745 114 L CB -0.609 40.876 42.059 -0.958 0.000 0.894 114 L HN 0.158 nan 8.230 nan 0.000 0.432 115 I N -0.013 120.389 120.570 -0.280 0.000 2.099 115 I HA -0.210 3.960 4.170 0.001 0.000 0.239 115 I C -0.084 176.006 176.117 -0.044 0.000 1.066 115 I CA 1.575 62.838 61.300 -0.061 0.000 1.324 115 I CB -1.516 36.482 38.000 -0.005 0.000 1.037 115 I HN 0.202 nan 8.210 nan 0.000 0.401 116 P HA -0.134 nan 4.420 nan 0.000 0.216 116 P C 1.020 178.301 177.300 -0.031 0.000 1.150 116 P CA 1.517 64.594 63.100 -0.039 0.000 0.837 116 P CB -0.102 31.570 31.700 -0.045 0.000 0.786 117 S N -2.058 113.610 115.700 -0.054 0.000 2.552 117 S HA 0.513 4.983 4.470 0.001 0.000 0.246 117 S C 0.582 175.183 174.600 0.001 0.000 1.019 117 S CA -0.640 57.542 58.200 -0.031 0.000 1.045 117 S CB -0.656 62.517 63.200 -0.045 0.000 0.784 117 S HN 0.060 nan 8.310 nan 0.000 0.453 118 A N 0.917 123.763 122.820 0.043 0.000 2.316 118 A HA 0.837 5.157 4.320 0.001 0.000 0.311 118 A C 1.200 178.832 177.584 0.080 0.000 1.339 118 A CA -0.219 51.893 52.037 0.126 0.000 0.960 118 A CB 0.162 19.326 19.000 0.274 0.000 1.152 118 A HN 0.649 nan 8.150 nan 0.000 0.547 119 A N 2.673 125.529 122.820 0.059 0.000 1.850 119 A HA 0.229 4.549 4.320 0.001 0.000 0.212 119 A C 1.795 179.399 177.584 0.034 0.000 1.208 119 A CA 1.301 53.360 52.037 0.037 0.000 0.609 119 A CB -0.994 18.022 19.000 0.026 0.000 0.860 119 A HN 1.408 nan 8.150 nan 0.000 0.448 120 S N -1.079 114.640 115.700 0.032 0.000 2.606 120 S HA 0.383 4.854 4.470 0.001 0.000 0.257 120 S C 1.250 175.861 174.600 0.019 0.000 1.327 120 S CA 0.084 58.297 58.200 0.021 0.000 0.984 120 S CB 0.812 64.021 63.200 0.016 0.000 0.941 120 S HN 0.729 nan 8.310 nan 0.000 0.576 121 G N -0.430 108.374 108.800 0.006 0.000 2.623 121 G HA2 0.018 3.978 3.960 0.001 0.000 0.214 121 G HA3 0.018 3.978 3.960 0.001 0.000 0.214 121 G C 0.740 175.621 174.900 -0.032 0.000 1.138 121 G CA 0.392 45.488 45.100 -0.006 0.000 0.794 121 G HN 0.744 nan 8.290 nan 0.000 0.535 122 D N 1.163 121.541 120.400 -0.037 0.000 2.106 122 D HA -0.114 4.527 4.640 0.001 0.000 0.194 122 D C 2.837 179.103 176.300 -0.055 0.000 0.988 122 D CA 1.844 55.806 54.000 -0.064 0.000 0.845 122 D CB 0.007 40.790 40.800 -0.030 0.000 0.990 122 D HN 0.251 nan 8.370 nan 0.000 0.448 123 S N -0.175 115.498 115.700 -0.045 0.000 2.382 123 S HA -0.170 4.300 4.470 0.001 0.000 0.228 123 S C 2.164 176.784 174.600 0.033 0.000 1.027 123 S CA 1.686 59.844 58.200 -0.071 0.000 0.991 123 S CB -0.756 62.505 63.200 0.103 0.000 0.823 123 S HN 0.434 nan 8.310 nan 0.000 0.469 124 K N 1.668 122.114 120.400 0.076 0.000 2.020 124 K HA -0.067 4.253 4.320 0.001 0.000 0.212 124 K C 2.274 178.915 176.600 0.068 0.000 1.050 124 K CA 1.935 58.281 56.287 0.099 0.000 0.929 124 K CB -1.710 30.825 32.500 0.058 0.000 0.714 124 K HN 0.304 nan 8.250 nan 0.000 0.443 125 V N -0.139 119.785 119.914 0.017 0.000 2.490 125 V HA -0.150 3.971 4.120 0.001 0.000 0.250 125 V C 2.238 178.328 176.094 -0.006 0.000 1.061 125 V CA 1.838 64.135 62.300 -0.005 0.000 1.064 125 V CB -0.662 31.136 31.823 -0.042 0.000 0.670 125 V HN 0.567 nan 8.190 nan 0.000 0.461 126 F N 0.391 120.209 119.950 -0.219 0.000 2.031 126 F HA -0.202 4.325 4.527 0.000 0.000 0.295 126 F C 2.312 177.948 175.800 -0.273 0.000 1.133 126 F CA 1.913 59.715 58.000 -0.330 0.000 1.188 126 F CB -0.426 38.209 39.000 -0.608 0.000 0.974 126 F HN 0.164 nan 8.300 nan 0.000 0.473 127 Y N -0.372 120.109 120.300 0.301 0.000 2.352 127 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 127 Y C 2.059 177.974 175.900 0.024 0.000 1.136 127 Y CA 0.558 58.752 58.100 0.157 0.000 1.227 127 Y CB -1.026 37.517 38.460 0.138 0.000 0.991 127 Y HN 0.088 nan 8.280 nan 0.000 0.545 128 L N 0.305 121.604 121.223 0.127 0.000 2.023 128 L HA -0.142 4.198 4.340 0.001 0.000 0.205 128 L C 2.490 179.348 176.870 -0.020 0.000 1.073 128 L CA 1.590 56.449 54.840 0.031 0.000 0.745 128 L CB -1.007 41.064 42.059 0.020 0.000 0.900 128 L HN 0.077 nan 8.230 nan 0.000 0.435 129 K N -0.847 119.538 120.400 -0.026 0.000 2.059 129 K HA -0.262 4.059 4.320 0.001 0.000 0.212 129 K C 2.174 178.748 176.600 -0.044 0.000 1.050 129 K CA 1.938 58.221 56.287 -0.007 0.000 0.927 129 K CB -0.173 32.256 32.500 -0.119 0.000 0.714 129 K HN 0.210 nan 8.250 nan 0.000 0.447 130 M N 0.390 119.941 119.600 -0.081 0.000 2.117 130 M HA -0.190 4.290 4.480 0.001 0.000 0.262 130 M C 2.356 178.669 176.300 0.022 0.000 1.065 130 M CA 1.576 56.879 55.300 0.006 0.000 1.114 130 M CB -0.194 32.441 32.600 0.059 0.000 1.361 130 M HN 0.141 nan 8.290 nan 0.000 0.408 131 K N -0.052 120.325 120.400 -0.040 0.000 2.057 131 K HA -0.141 4.179 4.320 0.001 0.000 0.207 131 K C 1.899 178.361 176.600 -0.230 0.000 1.049 131 K CA 1.587 57.818 56.287 -0.094 0.000 0.931 131 K CB -0.333 32.135 32.500 -0.054 0.000 0.714 131 K HN 0.415 nan 8.250 nan 0.000 0.440 132 G N 1.322 109.858 108.800 -0.439 0.000 2.459 132 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 132 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 132 G C 1.013 175.365 174.900 -0.914 0.000 1.183 132 G CA 1.182 45.632 45.100 -1.083 0.000 0.776 132 G HN 0.323 nan 8.290 nan 0.000 0.552 133 D N 0.147 120.214 120.400 -0.555 0.000 2.126 133 D HA -0.155 4.485 4.640 0.001 0.000 0.190 133 D C 2.106 177.627 176.300 -1.299 0.000 1.001 133 D CA 1.225 54.786 54.000 -0.731 0.000 0.841 133 D CB -0.411 40.083 40.800 -0.511 0.000 0.949 133 D HN 0.486 nan 8.370 nan 0.000 0.446 134 Y N -0.187 119.705 120.300 -0.680 0.000 2.475 134 Y HA -0.028 4.523 4.550 0.000 0.000 0.289 134 Y C 2.471 178.076 175.900 -0.491 0.000 1.121 134 Y CA 0.645 58.409 58.100 -0.559 0.000 1.257 134 Y CB -0.047 38.210 38.460 -0.339 0.000 1.026 134 Y HN 0.192 nan 8.280 nan 0.000 0.555 135 H N -0.466 118.398 119.070 -0.343 0.000 2.462 135 H HA -0.053 4.503 4.556 0.001 0.000 0.292 135 H C 2.241 177.353 175.328 -0.361 0.000 1.049 135 H CA 1.181 57.035 56.048 -0.324 0.000 1.334 135 H CB 0.064 29.607 29.762 -0.364 0.000 1.404 135 H HN 0.292 nan 8.280 nan 0.000 0.544 136 R N 0.520 120.774 120.500 -0.410 0.000 2.081 136 R HA -0.143 4.197 4.340 0.001 0.000 0.235 136 R C 1.942 178.175 176.300 -0.110 0.000 1.131 136 R CA 1.399 57.330 56.100 -0.282 0.000 0.960 136 R CB -0.249 29.874 30.300 -0.294 0.000 0.856 136 R HN 0.351 nan 8.270 nan 0.000 0.436 137 Y N 0.423 120.668 120.300 -0.092 0.000 2.181 137 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 137 Y C 2.307 178.215 175.900 0.014 0.000 1.146 137 Y CA 0.568 58.651 58.100 -0.029 0.000 1.164 137 Y CB -0.287 38.145 38.460 -0.046 0.000 0.982 137 Y HN 0.035 nan 8.280 nan 0.000 0.515 138 L N 0.168 121.410 121.223 0.030 0.000 2.021 138 L HA -0.330 4.010 4.340 0.001 0.000 0.215 138 L C 2.835 179.417 176.870 -0.480 0.000 1.074 138 L CA 1.252 55.899 54.840 -0.322 0.000 0.760 138 L CB -0.856 41.081 42.059 -0.203 0.000 0.889 138 L HN 0.299 nan 8.230 nan 0.000 0.433 139 A N -0.206 122.493 122.820 -0.203 0.000 1.908 139 A HA -0.243 4.077 4.320 0.001 0.000 0.218 139 A C 2.082 179.597 177.584 -0.113 0.000 1.181 139 A CA 1.774 53.733 52.037 -0.129 0.000 0.627 139 A CB -0.560 18.442 19.000 0.003 0.000 0.818 139 A HN 0.498 nan 8.150 nan 0.000 0.445 140 E N -1.451 118.718 120.200 -0.051 0.000 2.284 140 E HA -0.225 4.125 4.350 0.001 0.000 0.200 140 E C 1.311 177.821 176.600 -0.149 0.000 1.008 140 E CA 1.713 58.089 56.400 -0.040 0.000 0.829 140 E CB -0.268 29.433 29.700 0.002 0.000 0.744 140 E HN 0.995 nan 8.360 nan 0.000 0.491 141 F N -1.971 117.794 119.950 -0.308 0.000 2.835 141 F HA 0.366 4.894 4.527 0.001 0.000 0.341 141 F C 0.418 176.169 175.800 -0.082 0.000 0.940 141 F CA -0.836 56.941 58.000 -0.373 0.000 1.125 141 F CB 0.241 38.754 39.000 -0.812 0.000 0.974 141 F HN -0.368 nan 8.300 nan 0.000 0.601 142 K N 2.720 122.764 120.400 -0.594 0.000 2.336 142 K HA 0.347 4.668 4.320 0.001 0.000 0.262 142 K C 0.406 176.950 176.600 -0.093 0.000 0.992 142 K CA 0.793 56.881 56.287 -0.331 0.000 0.927 142 K CB 0.738 32.986 32.500 -0.421 0.000 0.956 142 K HN 0.522 nan 8.250 nan 0.000 0.495 143 T N -3.145 111.395 114.554 -0.025 0.000 2.831 143 T HA 0.668 5.018 4.350 0.001 0.000 0.287 143 T C 0.666 175.364 174.700 -0.004 0.000 1.070 143 T CA -0.117 61.988 62.100 0.010 0.000 1.010 143 T CB 1.645 70.546 68.868 0.055 0.000 1.264 143 T HN 0.712 nan 8.240 nan 0.000 0.532 144 G N 0.709 109.513 108.800 0.006 0.000 2.574 144 G HA2 0.015 3.976 3.960 0.001 0.000 0.282 144 G HA3 0.015 3.976 3.960 0.001 0.000 0.282 144 G C 1.212 176.105 174.900 -0.011 0.000 1.257 144 G CA 1.079 46.180 45.100 0.002 0.000 0.956 144 G HN 1.788 nan 8.290 nan 0.000 0.560 145 A N -1.092 121.721 122.820 -0.012 0.000 1.873 145 A HA -0.078 4.243 4.320 0.001 0.000 0.218 145 A C 2.181 179.745 177.584 -0.033 0.000 1.193 145 A CA 2.610 54.635 52.037 -0.019 0.000 0.629 145 A CB -0.773 18.218 19.000 -0.015 0.000 0.826 145 A HN 0.884 nan 8.150 nan 0.000 0.447 146 E N -1.082 119.096 120.200 -0.037 0.000 2.187 146 E HA -0.264 4.086 4.350 0.001 0.000 0.199 146 E C 2.326 178.874 176.600 -0.087 0.000 1.004 146 E CA 1.306 57.670 56.400 -0.061 0.000 0.813 146 E CB -0.158 29.504 29.700 -0.065 0.000 0.736 146 E HN 0.540 nan 8.360 nan 0.000 0.468 147 R N 0.860 121.314 120.500 -0.077 0.000 2.066 147 R HA -0.146 4.195 4.340 0.001 0.000 0.232 147 R C 2.349 178.617 176.300 -0.054 0.000 1.131 147 R CA 1.578 57.630 56.100 -0.079 0.000 0.955 147 R CB -0.079 30.190 30.300 -0.052 0.000 0.851 147 R HN -0.023 nan 8.270 nan 0.000 0.432 148 K N 0.795 121.172 120.400 -0.039 0.000 1.991 148 K HA -0.217 4.103 4.320 0.001 0.000 0.212 148 K C 1.963 178.534 176.600 -0.048 0.000 1.049 148 K CA 1.839 58.109 56.287 -0.029 0.000 0.932 148 K CB -0.200 32.286 32.500 -0.023 0.000 0.717 148 K HN 0.091 nan 8.250 nan 0.000 0.441 149 E N -0.045 120.117 120.200 -0.063 0.000 2.082 149 E HA -0.300 4.050 4.350 0.001 0.000 0.215 149 E C 1.879 178.392 176.600 -0.145 0.000 1.048 149 E CA 2.003 58.347 56.400 -0.092 0.000 0.869 149 E CB -0.331 29.324 29.700 -0.076 0.000 0.773 149 E HN 0.504 nan 8.360 nan 0.000 0.466 150 A N 0.821 123.567 122.820 -0.124 0.000 1.898 150 A HA -0.060 4.261 4.320 0.001 0.000 0.216 150 A C 2.361 179.839 177.584 -0.176 0.000 1.181 150 A CA 2.119 54.071 52.037 -0.141 0.000 0.620 150 A CB -0.609 18.348 19.000 -0.072 0.000 0.819 150 A HN 0.381 nan 8.150 nan 0.000 0.442 151 A N -0.783 121.992 122.820 -0.075 0.000 1.972 151 A HA 0.087 4.407 4.320 0.001 0.000 0.219 151 A C 2.110 179.681 177.584 -0.021 0.000 1.169 151 A CA 2.285 54.342 52.037 0.034 0.000 0.635 151 A CB -0.927 18.166 19.000 0.154 0.000 0.810 151 A HN 0.726 nan 8.150 nan 0.000 0.446 152 E N -0.254 119.897 120.200 -0.081 0.000 2.028 152 E HA -0.126 4.225 4.350 0.001 0.000 0.191 152 E C 2.162 178.621 176.600 -0.235 0.000 0.988 152 E CA 1.595 57.935 56.400 -0.100 0.000 0.799 152 E CB -1.216 28.432 29.700 -0.087 0.000 0.755 152 E HN 0.637 nan 8.360 nan 0.000 0.447 153 S N 0.584 116.058 115.700 -0.377 0.000 2.419 153 S HA -0.160 4.310 4.470 0.001 0.000 0.235 153 S C 2.301 176.539 174.600 -0.603 0.000 1.019 153 S CA 1.539 59.383 58.200 -0.593 0.000 0.982 153 S CB -0.417 62.067 63.200 -1.193 0.000 0.789 153 S HN 0.679 nan 8.310 nan 0.000 0.490 154 T N 2.392 116.590 114.554 -0.593 0.000 2.746 154 T HA -0.012 4.338 4.350 0.001 0.000 0.267 154 T C 1.745 175.905 174.700 -0.900 0.000 1.039 154 T CA 1.016 62.598 62.100 -0.863 0.000 1.142 154 T CB -0.380 67.854 68.868 -1.056 0.000 0.866 154 T HN 0.188 nan 8.240 nan 0.000 0.444 155 L N 0.741 121.632 121.223 -0.552 0.000 2.027 155 L HA -0.027 4.314 4.340 0.001 0.000 0.206 155 L C 2.694 179.461 176.870 -0.171 0.000 1.074 155 L CA 1.920 56.646 54.840 -0.189 0.000 0.745 155 L CB -1.304 40.840 42.059 0.142 0.000 0.898 155 L HN 0.200 nan 8.230 nan 0.000 0.433 156 T N -0.850 113.595 114.554 -0.181 0.000 2.544 156 T HA -0.292 4.058 4.350 0.001 0.000 0.264 156 T C 1.879 176.471 174.700 -0.180 0.000 1.096 156 T CA 2.201 64.215 62.100 -0.144 0.000 1.181 156 T CB -0.523 68.255 68.868 -0.150 0.000 0.864 156 T HN 0.553 nan 8.240 nan 0.000 0.415 157 A N -0.293 122.372 122.820 -0.259 0.000 1.892 157 A HA -0.114 4.206 4.320 0.001 0.000 0.218 157 A C 2.223 179.667 177.584 -0.235 0.000 1.188 157 A CA 1.993 53.885 52.037 -0.241 0.000 0.631 157 A CB -1.350 17.475 19.000 -0.292 0.000 0.822 157 A HN 0.821 nan 8.150 nan 0.000 0.447 158 Y N -0.754 119.252 120.300 -0.491 0.000 2.274 158 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 158 Y C 2.668 178.074 175.900 -0.823 0.000 1.145 158 Y CA 1.448 59.061 58.100 -0.812 0.000 1.203 158 Y CB 0.009 37.690 38.460 -1.297 0.000 0.984 158 Y HN 0.318 nan 8.280 nan 0.000 0.533 159 K N 0.180 120.394 120.400 -0.311 0.000 2.116 159 K HA -0.087 4.233 4.320 0.001 0.000 0.203 159 K C 2.286 178.877 176.600 -0.015 0.000 1.052 159 K CA 0.761 57.017 56.287 -0.052 0.000 0.952 159 K CB -0.126 32.427 32.500 0.088 0.000 0.729 159 K HN 0.199 nan 8.250 nan 0.000 0.446 160 A N 1.382 124.173 122.820 -0.049 0.000 1.865 160 A HA -0.166 4.155 4.320 0.001 0.000 0.217 160 A C 2.318 179.891 177.584 -0.018 0.000 1.191 160 A CA 2.110 54.132 52.037 -0.026 0.000 0.623 160 A CB -0.909 18.067 19.000 -0.040 0.000 0.826 160 A HN 0.428 nan 8.150 nan 0.000 0.444 161 A N -1.321 121.474 122.820 -0.042 0.000 2.019 161 A HA -0.197 4.124 4.320 0.001 0.000 0.219 161 A C 2.149 179.725 177.584 -0.014 0.000 1.164 161 A CA 1.671 53.691 52.037 -0.029 0.000 0.644 161 A CB -0.525 18.450 19.000 -0.041 0.000 0.805 161 A HN 0.673 nan 8.150 nan 0.000 0.449 162 Q N -0.309 119.488 119.800 -0.005 0.000 2.050 162 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 162 Q C 1.401 177.442 176.000 0.069 0.000 0.980 162 Q CA 1.990 57.838 55.803 0.075 0.000 0.840 162 Q CB -0.190 28.669 28.738 0.201 0.000 0.898 162 Q HN 0.640 nan 8.270 nan 0.000 0.424 163 D N 0.337 120.771 120.400 0.057 0.000 2.092 163 D HA -0.181 4.460 4.640 0.001 0.000 0.193 163 D C 1.864 178.184 176.300 0.032 0.000 0.994 163 D CA 1.336 55.364 54.000 0.048 0.000 0.828 163 D CB -0.332 40.491 40.800 0.038 0.000 0.963 163 D HN 0.311 nan 8.370 nan 0.000 0.450 164 I N 0.769 121.352 120.570 0.021 0.000 2.286 164 I HA -0.257 3.913 4.170 0.001 0.000 0.248 164 I C 2.377 178.497 176.117 0.005 0.000 1.115 164 I CA 1.021 62.327 61.300 0.011 0.000 1.392 164 I CB -0.245 37.759 38.000 0.007 0.000 1.065 164 I HN -0.051 nan 8.210 nan 0.000 0.418 165 A N 0.318 123.142 122.820 0.008 0.000 1.873 165 A HA -0.234 4.087 4.320 0.001 0.000 0.215 165 A C 2.486 180.079 177.584 0.016 0.000 1.186 165 A CA 2.418 54.456 52.037 0.001 0.000 0.616 165 A CB -1.113 17.893 19.000 0.011 0.000 0.823 165 A HN 0.430 nan 8.150 nan 0.000 0.442 166 T N -0.530 114.044 114.554 0.033 0.000 2.777 166 T HA -0.164 4.186 4.350 0.001 0.000 0.266 166 T C 1.999 176.714 174.700 0.026 0.000 1.040 166 T CA 2.862 64.983 62.100 0.036 0.000 1.141 166 T CB -0.821 68.076 68.868 0.049 0.000 0.868 166 T HN 0.652 nan 8.240 nan 0.000 0.444 167 T N -2.059 112.510 114.554 0.024 0.000 3.023 167 T HA 0.147 4.498 4.350 0.001 0.000 0.266 167 T C 1.817 176.525 174.700 0.015 0.000 1.093 167 T CA 1.354 63.466 62.100 0.019 0.000 1.129 167 T CB -0.109 68.771 68.868 0.019 0.000 0.899 167 T HN 0.495 nan 8.240 nan 0.000 0.491 168 E N -0.357 119.848 120.200 0.010 0.000 2.364 168 E HA 0.414 4.764 4.350 0.001 0.000 0.203 168 E C 0.066 176.667 176.600 0.002 0.000 0.888 168 E CA 0.020 56.423 56.400 0.004 0.000 0.989 168 E CB 0.461 30.159 29.700 -0.004 0.000 0.985 168 E HN 0.482 nan 8.360 nan 0.000 0.499 169 L N 0.686 121.907 121.223 -0.004 0.000 2.354 169 L HA 0.668 5.008 4.340 0.001 0.000 0.269 169 L C -0.250 176.643 176.870 0.039 0.000 1.005 169 L CA -1.485 53.354 54.840 -0.001 0.000 0.819 169 L CB 1.756 43.765 42.059 -0.083 0.000 1.311 169 L HN -0.041 nan 8.230 nan 0.000 0.423 170 A N 3.038 125.908 122.820 0.083 0.000 2.511 170 A HA 0.264 4.585 4.320 0.001 0.000 0.242 170 A C -1.468 176.161 177.584 0.075 0.000 1.069 170 A CA -0.823 51.259 52.037 0.075 0.000 0.763 170 A CB -0.260 18.788 19.000 0.080 0.000 1.001 170 A HN 0.646 nan 8.150 nan 0.000 0.498 171 P HA -0.120 nan 4.420 nan 0.000 0.230 171 P C 1.180 178.499 177.300 0.031 0.000 1.158 171 P CA 1.675 64.795 63.100 0.034 0.000 0.769 171 P CB -0.280 31.426 31.700 0.011 0.000 0.807 172 T N -4.305 110.264 114.554 0.025 0.000 2.985 172 T HA -0.120 4.231 4.350 0.001 0.000 0.266 172 T C 0.966 175.692 174.700 0.043 0.000 1.076 172 T CA 0.197 62.297 62.100 0.001 0.000 1.135 172 T CB -1.449 67.395 68.868 -0.039 0.000 0.890 172 T HN 0.232 nan 8.240 nan 0.000 0.480 173 H N 3.187 122.254 119.070 -0.004 0.000 3.094 173 H HA 0.084 4.640 4.556 0.000 0.000 0.320 173 H C -1.558 173.777 175.328 0.013 0.000 1.000 173 H CA -1.268 54.785 56.048 0.009 0.000 1.413 173 H CB 0.693 30.465 29.762 0.018 0.000 1.405 173 H HN -0.064 nan 8.280 nan 0.000 0.586 174 P HA -0.295 nan 4.420 nan 0.000 0.219 174 P C 1.232 178.674 177.300 0.236 0.000 1.158 174 P CA 1.882 65.087 63.100 0.173 0.000 0.895 174 P CB 0.121 31.883 31.700 0.105 0.000 0.792 175 I N -1.518 119.285 120.570 0.389 0.000 2.202 175 I HA -0.235 3.935 4.170 0.001 0.000 0.242 175 I C 2.714 178.852 176.117 0.036 0.000 1.091 175 I CA 1.337 62.710 61.300 0.120 0.000 1.368 175 I CB -0.470 37.527 38.000 -0.006 0.000 1.058 175 I HN -0.144 nan 8.210 nan 0.000 0.410 176 R N 1.354 121.873 120.500 0.032 0.000 2.091 176 R HA -0.162 4.179 4.340 0.001 0.000 0.238 176 R C 2.255 178.586 176.300 0.051 0.000 1.136 176 R CA 1.521 57.637 56.100 0.027 0.000 0.959 176 R CB -0.220 30.104 30.300 0.039 0.000 0.856 176 R HN 0.282 nan 8.270 nan 0.000 0.437 177 L N -0.580 120.686 121.223 0.071 0.000 2.156 177 L HA 0.029 4.369 4.340 0.001 0.000 0.208 177 L C 2.492 179.389 176.870 0.045 0.000 1.095 177 L CA 1.245 56.122 54.840 0.062 0.000 0.770 177 L CB -0.469 41.627 42.059 0.061 0.000 0.914 177 L HN 0.438 nan 8.230 nan 0.000 0.439 178 G N 0.101 108.921 108.800 0.034 0.000 2.404 178 G HA2 -0.277 3.683 3.960 0.001 0.000 0.215 178 G HA3 -0.277 3.683 3.960 0.001 0.000 0.215 178 G C 1.574 176.463 174.900 -0.018 0.000 1.174 178 G CA 0.816 45.920 45.100 0.008 0.000 0.780 178 G HN 0.246 nan 8.290 nan 0.000 0.537 179 L N 1.426 122.630 121.223 -0.031 0.000 2.012 179 L HA 0.052 4.392 4.340 0.001 0.000 0.210 179 L C 3.062 179.917 176.870 -0.024 0.000 1.073 179 L CA 2.417 57.209 54.840 -0.079 0.000 0.748 179 L CB -0.701 41.324 42.059 -0.058 0.000 0.891 179 L HN 0.239 nan 8.230 nan 0.000 0.431 180 A N -0.461 122.390 122.820 0.052 0.000 1.865 180 A HA -0.247 4.073 4.320 0.001 0.000 0.217 180 A C 2.275 179.920 177.584 0.101 0.000 1.191 180 A CA 2.177 54.277 52.037 0.106 0.000 0.623 180 A CB -1.197 17.862 19.000 0.098 0.000 0.826 180 A HN 0.512 nan 8.150 nan 0.000 0.444 181 L N 0.321 121.582 121.223 0.065 0.000 1.956 181 L HA -0.257 4.084 4.340 0.001 0.000 0.216 181 L C 2.085 179.008 176.870 0.089 0.000 1.073 181 L CA 2.675 57.554 54.840 0.065 0.000 0.762 181 L CB -0.767 41.304 42.059 0.020 0.000 0.889 181 L HN 0.413 nan 8.230 nan 0.000 0.433 182 N N -1.098 117.609 118.700 0.011 0.000 2.104 182 N HA -0.230 4.510 4.740 0.001 0.000 0.190 182 N C 1.735 177.197 175.510 -0.080 0.000 1.024 182 N CA 1.380 54.420 53.050 -0.017 0.000 0.853 182 N CB -0.623 37.818 38.487 -0.077 0.000 1.008 182 N HN 0.310 nan 8.380 nan 0.000 0.424 183 F N 2.053 121.676 119.950 -0.546 0.000 2.065 183 F HA -0.229 4.298 4.527 0.001 0.000 0.298 183 F C 2.584 178.353 175.800 -0.052 0.000 1.112 183 F CA 1.660 59.339 58.000 -0.535 0.000 1.212 183 F CB -1.223 37.513 39.000 -0.440 0.000 0.975 183 F HN 0.143 nan 8.300 nan 0.000 0.476 184 S N -0.333 115.500 115.700 0.221 0.000 2.399 184 S HA -0.136 4.335 4.470 0.001 0.000 0.231 184 S C 2.172 176.984 174.600 0.353 0.000 1.022 184 S CA 1.411 59.791 58.200 0.299 0.000 0.983 184 S CB -1.173 62.268 63.200 0.402 0.000 0.803 184 S HN 0.157 nan 8.310 nan 0.000 0.480 185 V N 1.295 121.465 119.914 0.426 0.000 2.358 185 V HA -0.078 4.043 4.120 0.001 0.000 0.246 185 V C 2.150 178.454 176.094 0.350 0.000 1.047 185 V CA 1.940 64.501 62.300 0.434 0.000 1.035 185 V CB -1.193 30.855 31.823 0.376 0.000 0.658 185 V HN 0.579 nan 8.190 nan 0.000 0.452 186 F N 0.567 120.635 119.950 0.196 0.000 2.091 186 F HA -0.252 4.276 4.527 0.000 0.000 0.299 186 F C 2.253 178.120 175.800 0.112 0.000 1.103 186 F CA 1.670 59.772 58.000 0.170 0.000 1.228 186 F CB -0.667 38.495 39.000 0.270 0.000 0.984 186 F HN 0.182 nan 8.300 nan 0.000 0.477 187 Y N -1.075 119.106 120.300 -0.198 0.000 2.207 187 Y HA -0.252 4.299 4.550 0.001 0.000 0.287 187 Y C 2.444 178.138 175.900 -0.343 0.000 1.156 187 Y CA 1.889 59.758 58.100 -0.384 0.000 1.182 187 Y CB -1.423 36.878 38.460 -0.264 0.000 0.979 187 Y HN 0.278 nan 8.280 nan 0.000 0.521 188 Y N 0.605 120.784 120.300 -0.202 0.000 2.153 188 Y HA -0.169 4.382 4.550 0.001 0.000 0.289 188 Y C 2.197 177.994 175.900 -0.170 0.000 1.127 188 Y CA 1.998 59.907 58.100 -0.318 0.000 1.131 188 Y CB -0.078 38.045 38.460 -0.561 0.000 0.995 188 Y HN 0.129 nan 8.280 nan 0.000 0.505 189 E N -0.848 119.408 120.200 0.093 0.000 2.140 189 E HA -0.036 4.315 4.350 0.001 0.000 0.191 189 E C 1.882 178.478 176.600 -0.007 0.000 0.973 189 E CA 1.291 57.752 56.400 0.101 0.000 0.829 189 E CB 0.166 30.002 29.700 0.228 0.000 0.781 189 E HN 0.467 nan 8.360 nan 0.000 0.466 190 I N 0.446 120.976 120.570 -0.067 0.000 2.899 190 I HA -0.091 4.079 4.170 0.001 0.000 0.257 190 I C 1.997 177.981 176.117 -0.221 0.000 1.115 190 I CA 0.364 61.612 61.300 -0.088 0.000 1.451 190 I CB 0.188 38.231 38.000 0.072 0.000 1.251 190 I HN -0.034 nan 8.210 nan 0.000 0.456 191 L N 0.693 121.647 121.223 -0.447 0.000 2.551 191 L HA -0.017 4.324 4.340 0.001 0.000 0.228 191 L C 0.455 177.186 176.870 -0.232 0.000 1.153 191 L CA 0.466 55.102 54.840 -0.341 0.000 0.851 191 L CB -0.659 41.167 42.059 -0.388 0.000 0.959 191 L HN 0.416 nan 8.230 nan 0.000 0.451 192 N N -0.141 118.402 118.700 -0.262 0.000 2.713 192 N HA -0.174 4.567 4.740 0.001 0.000 0.251 192 N C 0.070 175.390 175.510 -0.317 0.000 1.117 192 N CA 1.157 54.033 53.050 -0.290 0.000 0.770 192 N CB -0.953 37.416 38.487 -0.197 0.000 1.137 192 N HN 0.482 nan 8.380 nan 0.000 0.566 193 S N -2.119 113.398 115.700 -0.305 0.000 2.532 193 S HA 0.582 5.053 4.470 0.001 0.000 0.318 193 S C -1.625 172.775 174.600 -0.334 0.000 1.083 193 S CA -1.372 56.657 58.200 -0.286 0.000 1.131 193 S CB 2.606 65.666 63.200 -0.233 0.000 0.973 193 S HN -0.183 nan 8.310 nan 0.000 0.468 194 P HA -0.231 nan 4.420 nan 0.000 0.216 194 P C 1.331 178.512 177.300 -0.198 0.000 1.167 194 P CA 1.385 64.329 63.100 -0.260 0.000 0.914 194 P CB 0.063 31.661 31.700 -0.171 0.000 0.793 195 D N -0.879 119.415 120.400 -0.177 0.000 2.123 195 D HA -0.190 4.450 4.640 0.001 0.000 0.196 195 D C 1.903 178.075 176.300 -0.213 0.000 0.992 195 D CA 1.211 55.119 54.000 -0.153 0.000 0.833 195 D CB -0.073 40.646 40.800 -0.134 0.000 0.954 195 D HN 0.126 nan 8.370 nan 0.000 0.455 196 R N 0.427 120.726 120.500 -0.333 0.000 2.075 196 R HA 0.005 4.345 4.340 0.001 0.000 0.232 196 R C 2.567 178.585 176.300 -0.470 0.000 1.126 196 R CA 1.069 56.842 56.100 -0.545 0.000 0.963 196 R CB -0.400 29.339 30.300 -0.934 0.000 0.858 196 R HN 0.085 nan 8.270 nan 0.000 0.435 197 A N 1.159 123.775 122.820 -0.341 0.000 1.892 197 A HA -0.221 4.100 4.320 0.001 0.000 0.218 197 A C 2.437 179.971 177.584 -0.084 0.000 1.188 197 A CA 1.683 53.584 52.037 -0.228 0.000 0.631 197 A CB -1.008 17.648 19.000 -0.573 0.000 0.822 197 A HN 0.465 nan 8.150 nan 0.000 0.447 198 C N -0.944 118.309 119.300 -0.078 0.000 2.425 198 C HA -0.044 4.416 4.460 0.001 0.000 0.277 198 C C 3.344 178.365 174.990 0.051 0.000 1.280 198 C CA 1.304 60.377 59.018 0.091 0.000 1.744 198 C CB -2.028 25.756 27.740 0.072 0.000 1.989 198 C HN 0.847 nan 8.230 nan 0.000 0.491 199 N N 0.544 119.220 118.700 -0.039 0.000 2.106 199 N HA -0.027 4.714 4.740 0.001 0.000 0.188 199 N C 2.019 177.520 175.510 -0.016 0.000 1.029 199 N CA 2.141 55.166 53.050 -0.041 0.000 0.848 199 N CB -0.867 37.561 38.487 -0.098 0.000 1.007 199 N HN 0.534 nan 8.380 nan 0.000 0.423 200 L N -0.177 121.020 121.223 -0.043 0.000 2.046 200 L HA 0.475 4.815 4.340 0.001 0.000 0.208 200 L C 3.048 179.962 176.870 0.072 0.000 1.077 200 L CA 2.668 57.503 54.840 -0.010 0.000 0.747 200 L CB -1.820 40.203 42.059 -0.061 0.000 0.896 200 L HN 0.823 nan 8.230 nan 0.000 0.432 201 A N -0.343 122.556 122.820 0.133 0.000 1.897 201 A HA 0.063 4.384 4.320 0.001 0.000 0.215 201 A C 2.740 180.407 177.584 0.137 0.000 1.181 201 A CA 2.493 54.631 52.037 0.169 0.000 0.620 201 A CB -0.869 18.308 19.000 0.295 0.000 0.821 201 A HN 0.857 nan 8.150 nan 0.000 0.443 202 K N -1.350 119.124 120.400 0.122 0.000 2.063 202 K HA -0.139 4.182 4.320 0.001 0.000 0.208 202 K C 2.371 179.061 176.600 0.151 0.000 1.048 202 K CA 2.556 58.917 56.287 0.124 0.000 0.928 202 K CB -1.665 30.887 32.500 0.086 0.000 0.713 202 K HN 0.846 nan 8.250 nan 0.000 0.442 203 Q N -0.376 119.486 119.800 0.104 0.000 2.083 203 Q HA 0.399 4.740 4.340 0.001 0.000 0.198 203 Q C 2.653 178.704 176.000 0.086 0.000 0.969 203 Q CA 1.916 57.767 55.803 0.079 0.000 0.838 203 Q CB -0.808 27.959 28.738 0.047 0.000 0.900 203 Q HN 0.963 nan 8.270 nan 0.000 0.436 204 A N -0.629 122.254 122.820 0.105 0.000 1.968 204 A HA 0.132 4.452 4.320 0.001 0.000 0.217 204 A C 2.062 179.714 177.584 0.114 0.000 1.169 204 A CA 1.345 53.440 52.037 0.096 0.000 0.638 204 A CB -0.505 18.556 19.000 0.101 0.000 0.812 204 A HN 0.683 nan 8.150 nan 0.000 0.446 205 F N 1.535 121.487 119.950 0.004 0.000 2.069 205 F HA -0.204 4.323 4.527 0.000 0.000 0.298 205 F C 1.692 177.486 175.800 -0.009 0.000 1.113 205 F CA 2.256 60.251 58.000 -0.009 0.000 1.214 205 F CB -0.428 38.563 39.000 -0.015 0.000 0.978 205 F HN 0.251 nan 8.300 nan 0.000 0.474 206 D N 0.155 120.547 120.400 -0.013 0.000 2.149 206 D HA -0.169 4.471 4.640 0.001 0.000 0.198 206 D C 2.170 178.393 176.300 -0.129 0.000 0.990 206 D CA 1.639 55.577 54.000 -0.104 0.000 0.839 206 D CB -0.275 40.539 40.800 0.024 0.000 0.948 206 D HN 0.509 nan 8.370 nan 0.000 0.460 207 E N -0.038 120.118 120.200 -0.074 0.000 2.072 207 E HA -0.024 4.326 4.350 0.001 0.000 0.190 207 E C 1.972 178.521 176.600 -0.085 0.000 0.982 207 E CA 0.958 57.325 56.400 -0.055 0.000 0.803 207 E CB -0.015 29.678 29.700 -0.012 0.000 0.755 207 E HN 0.209 nan 8.360 nan 0.000 0.453 208 A N 1.048 123.799 122.820 -0.115 0.000 2.119 208 A HA -0.053 4.267 4.320 0.001 0.000 0.216 208 A C 1.893 179.351 177.584 -0.209 0.000 1.152 208 A CA 0.353 52.311 52.037 -0.131 0.000 0.708 208 A CB -0.162 18.777 19.000 -0.101 0.000 0.805 208 A HN 0.112 nan 8.150 nan 0.000 0.460 209 I N -0.015 120.359 120.570 -0.325 0.000 2.800 209 I HA -0.231 3.939 4.170 0.001 0.000 0.266 209 I C 2.403 178.412 176.117 -0.181 0.000 1.249 209 I CA 1.274 62.373 61.300 -0.335 0.000 1.458 209 I CB -1.415 36.295 38.000 -0.482 0.000 1.093 209 I HN 0.396 nan 8.210 nan 0.000 0.466 210 A N 0.041 122.782 122.820 -0.132 0.000 1.942 210 A HA 0.176 4.497 4.320 0.001 0.000 0.209 210 A C 1.602 179.150 177.584 -0.060 0.000 1.214 210 A CA 0.778 52.767 52.037 -0.080 0.000 0.686 210 A CB -0.550 18.415 19.000 -0.058 0.000 0.871 210 A HN 0.378 nan 8.150 nan 0.000 0.460 218 E N 1.104 121.325 120.200 0.036 0.000 2.209 218 E HA -0.084 4.266 4.350 0.001 0.000 0.196 218 E C 1.425 178.036 176.600 0.018 0.000 0.993 218 E CA 1.479 57.890 56.400 0.018 0.000 0.819 218 E CB 0.028 29.726 29.700 -0.003 0.000 0.745 218 E HN 0.033 nan 8.360 nan 0.000 0.477 219 S N -0.784 114.929 115.700 0.022 0.000 2.512 219 S HA 0.136 4.606 4.470 0.001 0.000 0.216 219 S C 1.017 175.638 174.600 0.035 0.000 1.006 219 S CA -0.455 57.734 58.200 -0.018 0.000 0.915 219 S CB -0.218 62.914 63.200 -0.113 0.000 0.824 219 S HN 0.292 nan 8.310 nan 0.000 0.497 220 Y N 3.352 123.633 120.300 -0.031 0.000 1.993 220 Y HA -0.338 4.212 4.550 0.000 0.000 0.267 220 Y C 2.714 178.610 175.900 -0.008 0.000 1.155 220 Y CA 2.719 60.809 58.100 -0.018 0.000 1.105 220 Y CB -0.748 37.704 38.460 -0.013 0.000 0.960 220 Y HN 0.270 nan 8.280 nan 0.000 0.486 221 K N 0.180 120.726 120.400 0.245 0.000 2.013 221 K HA -0.311 4.009 4.320 0.001 0.000 0.225 221 K C 1.723 178.355 176.600 0.053 0.000 1.056 221 K CA 2.417 58.784 56.287 0.132 0.000 0.971 221 K CB -1.698 30.862 32.500 0.101 0.000 0.731 221 K HN 0.565 nan 8.250 nan 0.000 0.450 222 D N 0.044 120.466 120.400 0.038 0.000 2.104 222 D HA -0.100 4.540 4.640 0.001 0.000 0.194 222 D C 2.334 178.635 176.300 0.001 0.000 0.994 222 D CA 1.878 55.891 54.000 0.022 0.000 0.830 222 D CB -0.449 40.365 40.800 0.024 0.000 0.959 222 D HN 0.510 nan 8.370 nan 0.000 0.452 223 S N 0.153 115.834 115.700 -0.032 0.000 2.343 223 S HA -0.162 4.309 4.470 0.001 0.000 0.219 223 S C 2.247 176.809 174.600 -0.064 0.000 1.033 223 S CA 2.069 60.236 58.200 -0.055 0.000 1.014 223 S CB -0.865 62.270 63.200 -0.108 0.000 0.915 223 S HN 0.516 nan 8.310 nan 0.000 0.435 224 T N 1.805 116.289 114.554 -0.117 0.000 2.737 224 T HA -0.097 4.253 4.350 0.001 0.000 0.269 224 T C 1.770 176.457 174.700 -0.020 0.000 1.040 224 T CA 1.304 63.347 62.100 -0.095 0.000 1.142 224 T CB -0.728 68.063 68.868 -0.128 0.000 0.861 224 T HN 0.233 nan 8.240 nan 0.000 0.456 225 L N 0.545 121.764 121.223 -0.007 0.000 2.012 225 L HA 0.071 4.412 4.340 0.001 0.000 0.210 225 L C 2.439 179.308 176.870 -0.001 0.000 1.073 225 L CA 1.640 56.482 54.840 0.003 0.000 0.748 225 L CB -0.317 41.749 42.059 0.011 0.000 0.891 225 L HN 0.264 nan 8.230 nan 0.000 0.431 226 I N -1.271 119.302 120.570 0.005 0.000 2.617 226 I HA -0.228 3.942 4.170 0.001 0.000 0.256 226 I C 2.367 178.497 176.117 0.022 0.000 1.167 226 I CA 0.733 62.038 61.300 0.008 0.000 1.469 226 I CB -0.227 37.785 38.000 0.020 0.000 1.098 226 I HN 0.316 nan 8.210 nan 0.000 0.436 227 M N 0.005 119.631 119.600 0.043 0.000 2.117 227 M HA -0.238 4.242 4.480 0.001 0.000 0.262 227 M C 2.416 178.769 176.300 0.088 0.000 1.065 227 M CA 1.767 57.142 55.300 0.125 0.000 1.114 227 M CB -0.393 32.279 32.600 0.121 0.000 1.361 227 M HN 0.188 nan 8.290 nan 0.000 0.408 228 Q N 0.976 120.791 119.800 0.025 0.000 2.119 228 Q HA -0.065 4.276 4.340 0.001 0.000 0.201 228 Q C 1.732 177.674 176.000 -0.097 0.000 0.972 228 Q CA 1.481 57.264 55.803 -0.033 0.000 0.847 228 Q CB -0.394 28.331 28.738 -0.021 0.000 0.903 228 Q HN 0.542 nan 8.270 nan 0.000 0.433 229 L N -0.448 120.726 121.223 -0.083 0.000 2.141 229 L HA -0.156 4.184 4.340 0.001 0.000 0.209 229 L C 2.206 178.954 176.870 -0.203 0.000 1.094 229 L CA 0.686 55.449 54.840 -0.128 0.000 0.763 229 L CB -0.513 41.493 42.059 -0.088 0.000 0.908 229 L HN 0.264 nan 8.230 nan 0.000 0.437 230 L N -0.297 120.827 121.223 -0.165 0.000 1.976 230 L HA -0.206 4.135 4.340 0.001 0.000 0.209 230 L C 2.890 179.534 176.870 -0.376 0.000 1.071 230 L CA 1.453 56.160 54.840 -0.222 0.000 0.746 230 L CB -0.514 41.500 42.059 -0.076 0.000 0.890 230 L HN 0.176 nan 8.230 nan 0.000 0.432 231 R N 0.163 120.391 120.500 -0.453 0.000 2.096 231 R HA -0.222 4.118 4.340 0.001 0.000 0.240 231 R C 1.879 177.955 176.300 -0.374 0.000 1.139 231 R CA 2.043 57.834 56.100 -0.514 0.000 0.952 231 R CB -0.755 29.247 30.300 -0.496 0.000 0.854 231 R HN 0.336 nan 8.270 nan 0.000 0.436 232 D N -0.154 120.058 120.400 -0.312 0.000 2.149 232 D HA -0.128 4.512 4.640 0.001 0.000 0.198 232 D C 1.444 177.493 176.300 -0.418 0.000 0.990 232 D CA 1.266 55.094 54.000 -0.287 0.000 0.839 232 D CB -0.175 40.494 40.800 -0.218 0.000 0.948 232 D HN 0.331 nan 8.370 nan 0.000 0.460 233 N N -0.594 117.752 118.700 -0.589 0.000 2.109 233 N HA -0.023 4.717 4.740 0.001 0.000 0.188 233 N C 1.765 176.602 175.510 -1.122 0.000 1.034 233 N CA 0.292 52.688 53.050 -1.090 0.000 0.846 233 N CB 0.052 37.704 38.487 -1.392 0.000 1.010 233 N HN 0.065 nan 8.380 nan 0.000 0.425 234 L N 0.679 121.514 121.223 -0.646 0.000 2.042 234 L HA -0.203 4.137 4.340 0.001 0.000 0.210 234 L C 2.270 179.052 176.870 -0.147 0.000 1.076 234 L CA 1.189 55.890 54.840 -0.232 0.000 0.749 234 L CB -0.702 41.249 42.059 -0.180 0.000 0.893 234 L HN 0.297 nan 8.230 nan 0.000 0.432 235 T N -0.119 114.303 114.554 -0.220 0.000 2.770 235 T HA -0.106 4.245 4.350 0.001 0.000 0.263 235 T C 2.268 176.906 174.700 -0.105 0.000 1.039 235 T CA 1.647 63.664 62.100 -0.138 0.000 1.142 235 T CB -0.857 67.921 68.868 -0.151 0.000 0.868 235 T HN 0.304 nan 8.240 nan 0.000 0.435 236 L N 1.258 122.373 121.223 -0.181 0.000 1.971 236 L HA -0.062 4.279 4.340 0.001 0.000 0.215 236 L C 2.625 179.502 176.870 0.012 0.000 1.072 236 L CA 2.127 56.892 54.840 -0.125 0.000 0.758 236 L CB -2.185 39.739 42.059 -0.225 0.000 0.889 236 L HN 0.451 nan 8.230 nan 0.000 0.433 237 W N 0.478 121.693 121.300 -0.142 0.000 2.311 237 W HA -0.174 4.486 4.660 0.001 0.000 0.326 237 W C 2.753 179.261 176.519 -0.018 0.000 1.239 237 W CA 2.191 59.462 57.345 -0.123 0.000 1.258 237 W CB -1.719 27.631 29.460 -0.183 0.000 1.165 237 W HN 0.362 nan 8.180 nan 0.000 0.466 238 T N 0.415 115.090 114.554 0.202 0.000 2.760 238 T HA -0.201 4.150 4.350 0.001 0.000 0.269 238 T C 1.902 176.650 174.700 0.080 0.000 1.047 238 T CA 2.153 64.320 62.100 0.112 0.000 1.139 238 T CB -0.358 68.545 68.868 0.058 0.000 0.855 238 T HN 0.052 nan 8.240 nan 0.000 0.471 239 S N 0.151 115.893 115.700 0.071 0.000 2.371 239 S HA 0.037 4.508 4.470 0.001 0.000 0.219 239 S C 0.911 175.546 174.600 0.058 0.000 1.040 239 S CA -0.179 58.049 58.200 0.047 0.000 0.958 239 S CB -0.209 63.004 63.200 0.022 0.000 0.860 239 S HN 0.465 nan 8.310 nan 0.000 0.487 240 D N 0.000 120.449 120.400 0.082 0.000 6.856 240 D HA 0.000 4.640 4.640 0.001 0.000 0.175 240 D CA 0.000 54.056 54.000 0.093 0.000 0.868 240 D CB 0.000 40.892 40.800 0.154 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683