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 2pre_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPEQIDWRKK GAVTPVKNQG KcGSCWAFST VSTVESINQI RTGNLISLSE DATA SEQUENCE QQLVDcNKKN HGcKGGAFVY AYQYIIDNGG IDTEANYPYK AVQGPcRAAK DATA SEQUENCE KVVRIDGYKG VPHcNENALK KAVASQPSVV AIDASSKQFQ HYKSGIFSGP DATA SEQUENCE cGTKLNHGVV IVGYWKDYWI VRNSWGRYWG EQGYIRMKRV GGcGLcGIAR DATA SEQUENCE LPYYPTKA 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.025 0.000 1.165 1 L CA 0.000 54.856 54.840 0.027 0.000 0.813 1 L CB 0.000 42.100 42.059 0.069 0.000 0.961 2 P HA 0.110 nan 4.420 nan 0.000 0.265 2 P C 0.129 177.438 177.300 0.016 0.000 1.187 2 P CA -0.054 63.017 63.100 -0.048 0.000 0.766 2 P CB 0.614 32.228 31.700 -0.143 0.000 0.820 3 E N 0.626 120.775 120.200 -0.084 0.000 2.150 3 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 3 E C 0.498 177.032 176.600 -0.109 0.000 0.985 3 E CA 0.874 57.231 56.400 -0.072 0.000 0.814 3 E CB 0.170 29.776 29.700 -0.156 0.000 0.752 3 E HN 0.615 nan 8.360 nan 0.000 0.466 4 Q N -0.041 119.503 119.800 -0.427 0.000 2.379 4 Q HA 0.672 5.010 4.340 -0.004 0.000 0.278 4 Q C -1.187 174.280 176.000 -0.888 0.000 1.068 4 Q CA -0.673 54.611 55.803 -0.864 0.000 0.816 4 Q CB 2.282 30.156 28.738 -1.441 0.000 1.387 4 Q HN 0.058 nan 8.270 nan 0.000 0.413 5 I N 0.890 120.844 120.570 -1.026 0.000 2.841 5 I HA 0.463 4.631 4.170 -0.004 0.000 0.298 5 I C -2.211 173.552 176.117 -0.589 0.000 1.304 5 I CA -0.425 60.383 61.300 -0.820 0.000 1.019 5 I CB 2.518 39.970 38.000 -0.914 0.000 1.282 5 I HN 0.870 nan 8.210 nan 0.000 0.432 6 D N 5.165 125.265 120.400 -0.501 0.000 2.375 6 D HA 0.200 4.837 4.640 -0.004 0.000 0.241 6 D C -0.199 175.933 176.300 -0.281 0.000 1.361 6 D CA -0.274 53.582 54.000 -0.240 0.000 0.995 6 D CB 0.747 41.517 40.800 -0.050 0.000 1.312 6 D HN 0.541 nan 8.370 nan 0.000 0.576 7 W N 2.618 123.903 121.300 -0.024 0.000 2.468 7 W HA -0.012 4.646 4.660 -0.004 0.000 0.262 7 W C 2.179 178.695 176.519 -0.004 0.000 1.241 7 W CA 0.139 57.477 57.345 -0.013 0.000 1.232 7 W CB 0.146 29.611 29.460 0.007 0.000 1.124 7 W HN 0.293 nan 8.180 nan 0.000 0.597 8 R N 0.525 121.109 120.500 0.141 0.000 2.075 8 R HA -0.098 4.239 4.340 -0.004 0.000 0.232 8 R C 1.867 178.194 176.300 0.045 0.000 1.126 8 R CA 1.197 57.346 56.100 0.081 0.000 0.963 8 R CB -0.421 29.866 30.300 -0.021 0.000 0.858 8 R HN 0.170 nan 8.270 nan 0.000 0.435 9 K N 0.704 121.102 120.400 -0.004 0.000 2.362 9 K HA -0.086 4.231 4.320 -0.004 0.000 0.200 9 K C 1.068 177.656 176.600 -0.020 0.000 1.046 9 K CA 0.939 57.211 56.287 -0.025 0.000 0.952 9 K CB 0.167 32.630 32.500 -0.062 0.000 0.753 9 K HN 0.161 nan 8.250 nan 0.000 0.466 10 K N -0.248 120.158 120.400 0.010 0.000 2.399 10 K HA 0.117 4.435 4.320 -0.004 0.000 0.204 10 K C 0.449 177.122 176.600 0.123 0.000 1.023 10 K CA 0.278 56.596 56.287 0.051 0.000 1.127 10 K CB 1.115 33.640 32.500 0.042 0.000 0.856 10 K HN 0.184 nan 8.250 nan 0.000 0.514 11 G N 1.662 110.527 108.800 0.108 0.000 2.249 11 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.273 11 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.273 11 G C 0.643 175.619 174.900 0.126 0.000 1.036 11 G CA 0.449 45.610 45.100 0.101 0.000 0.824 11 G HN 0.450 nan 8.290 nan 0.000 0.504 12 A N -1.440 121.491 122.820 0.186 0.000 2.252 12 A HA 0.660 4.978 4.320 -0.004 0.000 0.213 12 A C 0.898 178.547 177.584 0.108 0.000 1.188 12 A CA 1.082 53.210 52.037 0.151 0.000 0.863 12 A CB 0.736 19.872 19.000 0.226 0.000 0.893 12 A HN 0.988 nan 8.150 nan 0.000 0.495 13 V N 1.951 121.950 119.914 0.142 0.000 2.417 13 V HA 0.371 4.488 4.120 -0.004 0.000 0.291 13 V C 0.555 176.720 176.094 0.119 0.000 1.024 13 V CA -0.302 62.080 62.300 0.136 0.000 0.861 13 V CB 1.284 33.227 31.823 0.201 0.000 0.985 13 V HN 0.492 nan 8.190 nan 0.000 0.436 14 T N 3.781 118.390 114.554 0.092 0.000 2.828 14 T HA 0.419 4.767 4.350 -0.004 0.000 0.290 14 T C -2.363 172.399 174.700 0.103 0.000 1.019 14 T CA -1.429 60.717 62.100 0.077 0.000 1.031 14 T CB 0.671 69.564 68.868 0.043 0.000 1.001 14 T HN 0.443 nan 8.240 nan 0.000 0.531 15 P HA 0.133 nan 4.420 nan 0.000 0.266 15 P C -0.250 177.099 177.300 0.082 0.000 1.193 15 P CA -0.432 62.726 63.100 0.097 0.000 0.770 15 P CB 0.205 31.949 31.700 0.074 0.000 0.836 16 V N 3.152 123.110 119.914 0.073 0.000 2.901 16 V HA -0.047 4.070 4.120 -0.004 0.000 0.307 16 V C 0.840 176.951 176.094 0.029 0.000 1.084 16 V CA 0.810 63.110 62.300 -0.000 0.000 1.184 16 V CB -0.261 31.525 31.823 -0.062 0.000 0.941 16 V HN 0.512 nan 8.190 nan 0.000 0.493 17 K N 2.782 123.203 120.400 0.035 0.000 2.352 17 K HA 0.478 4.796 4.320 -0.004 0.000 0.240 17 K C -0.561 176.053 176.600 0.022 0.000 1.017 17 K CA -0.996 55.348 56.287 0.094 0.000 0.851 17 K CB 1.311 33.950 32.500 0.231 0.000 1.261 17 K HN 0.518 nan 8.250 nan 0.000 0.451 18 N N 2.160 120.869 118.700 0.014 0.000 2.524 18 N HA 0.014 4.752 4.740 -0.004 0.000 0.261 18 N C 0.106 175.448 175.510 -0.280 0.000 0.998 18 N CA -0.171 52.832 53.050 -0.078 0.000 0.915 18 N CB 1.443 39.964 38.487 0.058 0.000 1.187 18 N HN 0.660 nan 8.380 nan 0.000 0.507 19 Q N 2.342 121.704 119.800 -0.729 0.000 2.541 19 Q HA 0.107 4.444 4.340 -0.004 0.000 0.215 19 Q C 0.949 176.919 176.000 -0.049 0.000 0.977 19 Q CA 0.599 55.836 55.803 -0.945 0.000 0.934 19 Q CB -0.083 27.991 28.738 -1.106 0.000 0.988 19 Q HN 0.657 nan 8.270 nan 0.000 0.521 20 G N 2.180 110.979 108.800 -0.001 0.000 2.578 20 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.284 20 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.284 20 G C -0.444 174.456 174.900 0.000 0.000 1.283 20 G CA 0.157 45.287 45.100 0.050 0.000 0.944 20 G HN 0.350 nan 8.290 nan 0.000 0.558 21 K N 0.283 120.686 120.400 0.005 0.000 3.006 21 K HA 0.392 4.709 4.320 -0.004 0.000 0.262 21 K C -0.203 176.408 176.600 0.018 0.000 1.289 21 K CA 0.350 56.625 56.287 -0.020 0.000 1.245 21 K CB -0.618 31.864 32.500 -0.030 0.000 1.614 21 K HN 0.704 nan 8.250 nan 0.000 0.322 22 c N -0.835 117.800 118.600 0.059 0.000 2.701 22 c HA 0.440 5.008 4.570 -0.004 0.000 0.336 22 c C 0.871 175.043 174.090 0.137 0.000 1.123 22 c CA -0.733 55.658 56.329 0.104 0.000 1.326 22 c CB 0.741 43.336 42.510 0.142 0.000 1.833 22 c HN 0.728 nan 8.230 nan 0.000 0.473 23 G N 4.121 113.013 108.800 0.153 0.000 3.090 23 G HA2 0.310 4.267 3.960 -0.004 0.000 0.259 23 G HA3 0.310 4.267 3.960 -0.004 0.000 0.259 23 G C 0.807 175.893 174.900 0.310 0.000 0.797 23 G CA 0.538 45.760 45.100 0.203 0.000 2.032 23 G HN 1.455 nan 8.290 nan 0.000 0.614 24 S N -1.071 114.755 115.700 0.211 0.000 2.601 24 S HA -0.030 4.438 4.470 -0.004 0.000 0.244 24 S C 2.040 176.545 174.600 -0.157 0.000 1.001 24 S CA 0.192 58.402 58.200 0.017 0.000 0.984 24 S CB -0.813 62.433 63.200 0.076 0.000 0.842 24 S HN 0.772 nan 8.310 nan 0.000 0.474 25 C N 0.827 120.156 119.300 0.048 0.000 2.403 25 C HA -0.063 4.395 4.460 -0.004 0.000 0.282 25 C C 2.612 177.598 174.990 -0.007 0.000 1.297 25 C CA 0.472 59.481 59.018 -0.014 0.000 1.785 25 C CB -2.100 25.604 27.740 -0.060 0.000 1.963 25 C HN 0.894 nan 8.230 nan 0.000 0.507 26 W N 2.140 123.466 121.300 0.043 0.000 2.392 26 W HA 0.123 4.782 4.660 -0.001 0.000 0.279 26 W C 2.073 178.620 176.519 0.046 0.000 1.225 26 W CA 1.168 58.533 57.345 0.032 0.000 1.233 26 W CB -1.328 28.086 29.460 -0.075 0.000 1.122 26 W HN 0.484 nan 8.180 nan 0.000 0.561 27 A N 0.893 123.179 122.820 -0.891 0.000 1.861 27 A HA 0.014 4.331 4.320 -0.004 0.000 0.212 27 A C 1.865 179.191 177.584 -0.429 0.000 1.199 27 A CA 1.060 52.579 52.037 -0.863 0.000 0.613 27 A CB -1.371 16.890 19.000 -1.230 0.000 0.846 27 A HN 0.108 nan 8.150 nan 0.000 0.446 28 F N 1.708 121.404 119.950 -0.424 0.000 2.126 28 F HA -0.218 4.306 4.527 -0.005 0.000 0.299 28 F C 3.047 178.715 175.800 -0.219 0.000 1.096 28 F CA 1.883 59.699 58.000 -0.307 0.000 1.255 28 F CB -0.461 38.359 39.000 -0.300 0.000 0.997 28 F HN 0.357 nan 8.300 nan 0.000 0.479 29 S N -1.459 114.231 115.700 -0.018 0.000 2.355 29 S HA -0.167 4.300 4.470 -0.004 0.000 0.222 29 S C 2.049 176.590 174.600 -0.099 0.000 1.031 29 S CA 1.601 59.763 58.200 -0.063 0.000 0.993 29 S CB -1.148 62.017 63.200 -0.058 0.000 0.859 29 S HN 0.322 nan 8.310 nan 0.000 0.453 30 T N 2.461 116.943 114.554 -0.121 0.000 2.622 30 T HA -0.055 4.293 4.350 -0.004 0.000 0.266 30 T C 1.912 176.571 174.700 -0.069 0.000 1.047 30 T CA 1.656 63.651 62.100 -0.175 0.000 1.159 30 T CB -0.734 67.992 68.868 -0.237 0.000 0.863 30 T HN 0.254 nan 8.240 nan 0.000 0.422 31 V N 1.235 121.069 119.914 -0.132 0.000 2.392 31 V HA -0.183 3.935 4.120 -0.004 0.000 0.249 31 V C 2.695 178.737 176.094 -0.087 0.000 1.059 31 V CA 2.015 64.238 62.300 -0.127 0.000 1.051 31 V CB -0.762 30.906 31.823 -0.259 0.000 0.658 31 V HN 0.511 nan 8.190 nan 0.000 0.455 32 S N 0.290 115.939 115.700 -0.085 0.000 2.368 32 S HA -0.216 4.252 4.470 -0.004 0.000 0.225 32 S C 2.239 176.826 174.600 -0.023 0.000 1.030 32 S CA 2.321 60.493 58.200 -0.046 0.000 0.999 32 S CB -0.435 62.750 63.200 -0.026 0.000 0.844 32 S HN 0.857 nan 8.310 nan 0.000 0.459 33 T N -0.584 113.969 114.554 -0.002 0.000 2.915 33 T HA 0.020 4.367 4.350 -0.004 0.000 0.269 33 T C 1.738 176.442 174.700 0.007 0.000 1.071 33 T CA 1.229 63.335 62.100 0.010 0.000 1.132 33 T CB -0.651 68.268 68.868 0.085 0.000 0.878 33 T HN 0.212 nan 8.240 nan 0.000 0.479 34 V N 2.037 121.973 119.914 0.036 0.000 2.323 34 V HA -0.121 3.997 4.120 -0.004 0.000 0.244 34 V C 2.736 178.817 176.094 -0.022 0.000 1.041 34 V CA 1.865 64.177 62.300 0.019 0.000 1.025 34 V CB -0.662 31.184 31.823 0.039 0.000 0.656 34 V HN 0.551 nan 8.190 nan 0.000 0.451 35 E N 0.093 120.276 120.200 -0.029 0.000 2.118 35 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 35 E C 2.378 178.954 176.600 -0.041 0.000 0.992 35 E CA 1.653 58.034 56.400 -0.032 0.000 0.804 35 E CB -0.227 29.455 29.700 -0.029 0.000 0.741 35 E HN 0.495 nan 8.360 nan 0.000 0.458 36 S N 0.770 116.433 115.700 -0.062 0.000 2.338 36 S HA -0.127 4.340 4.470 -0.004 0.000 0.218 36 S C 2.015 176.516 174.600 -0.165 0.000 1.032 36 S CA 0.658 58.788 58.200 -0.118 0.000 0.999 36 S CB -0.190 62.906 63.200 -0.174 0.000 0.905 36 S HN 0.144 nan 8.310 nan 0.000 0.439 37 I N 2.831 123.308 120.570 -0.154 0.000 2.264 37 I HA -0.189 3.979 4.170 -0.004 0.000 0.248 37 I C 1.875 177.933 176.117 -0.097 0.000 1.111 37 I CA 1.202 62.413 61.300 -0.149 0.000 1.382 37 I CB -0.561 37.380 38.000 -0.099 0.000 1.060 37 I HN 0.228 nan 8.210 nan 0.000 0.418 38 N N -0.252 118.408 118.700 -0.067 0.000 2.120 38 N HA -0.256 4.481 4.740 -0.004 0.000 0.188 38 N C 1.963 177.451 175.510 -0.036 0.000 1.024 38 N CA 1.408 54.432 53.050 -0.042 0.000 0.852 38 N CB -0.258 38.211 38.487 -0.029 0.000 1.003 38 N HN 0.391 nan 8.380 nan 0.000 0.424 39 Q N 0.474 120.251 119.800 -0.039 0.000 2.123 39 Q HA -0.032 4.306 4.340 -0.004 0.000 0.199 39 Q C 2.042 178.033 176.000 -0.015 0.000 0.966 39 Q CA 1.006 56.799 55.803 -0.016 0.000 0.845 39 Q CB -0.188 28.550 28.738 -0.001 0.000 0.907 39 Q HN 0.552 nan 8.270 nan 0.000 0.439 40 I N 0.524 121.060 120.570 -0.056 0.000 2.361 40 I HA -0.280 3.887 4.170 -0.004 0.000 0.251 40 I C 2.435 178.539 176.117 -0.022 0.000 1.133 40 I CA 1.016 62.285 61.300 -0.051 0.000 1.413 40 I CB -0.132 37.756 38.000 -0.186 0.000 1.073 40 I HN 0.099 nan 8.210 nan 0.000 0.424 41 R N -0.048 120.432 120.500 -0.033 0.000 2.090 41 R HA 0.005 4.343 4.340 -0.004 0.000 0.219 41 R C 2.235 178.531 176.300 -0.007 0.000 1.100 41 R CA 1.813 57.902 56.100 -0.019 0.000 0.991 41 R CB -0.637 29.646 30.300 -0.027 0.000 0.893 41 R HN 0.411 nan 8.270 nan 0.000 0.443 42 T N -3.362 111.187 114.554 -0.007 0.000 3.040 42 T HA 0.192 4.539 4.350 -0.004 0.000 0.250 42 T C 1.337 176.040 174.700 0.006 0.000 1.058 42 T CA 0.818 62.918 62.100 -0.001 0.000 0.988 42 T CB 0.706 69.572 68.868 -0.004 0.000 0.993 42 T HN 0.379 nan 8.240 nan 0.000 0.519 43 G N 1.806 110.612 108.800 0.010 0.000 2.205 43 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.261 43 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.261 43 G C -0.125 174.785 174.900 0.018 0.000 0.980 43 G CA -0.017 45.095 45.100 0.019 0.000 0.632 43 G HN 0.638 nan 8.290 nan 0.000 0.533 44 N N 0.191 118.898 118.700 0.012 0.000 2.438 44 N HA 0.537 5.275 4.740 -0.004 0.000 0.282 44 N C -0.679 174.838 175.510 0.012 0.000 1.037 44 N CA -0.396 52.661 53.050 0.012 0.000 0.942 44 N CB 2.008 40.499 38.487 0.008 0.000 1.136 44 N HN 0.265 nan 8.380 nan 0.000 0.481 45 L N 3.936 125.169 121.223 0.017 0.000 2.276 45 L HA 0.569 4.906 4.340 -0.004 0.000 0.286 45 L C -0.983 175.896 176.870 0.015 0.000 1.024 45 L CA -0.254 54.597 54.840 0.019 0.000 0.826 45 L CB 0.128 42.206 42.059 0.031 0.000 1.211 45 L HN 0.438 nan 8.230 nan 0.000 0.422 46 I N 3.172 123.747 120.570 0.008 0.000 2.533 46 I HA 0.322 4.490 4.170 -0.004 0.000 0.290 46 I C -0.174 175.942 176.117 -0.002 0.000 1.056 46 I CA -0.705 60.598 61.300 0.006 0.000 1.057 46 I CB 2.159 40.160 38.000 0.002 0.000 1.240 46 I HN 0.513 nan 8.210 nan 0.000 0.423 47 S N 6.565 122.265 115.700 -0.000 0.000 2.439 47 S HA 0.562 5.030 4.470 -0.004 0.000 0.282 47 S C -0.324 174.259 174.600 -0.029 0.000 1.170 47 S CA -0.488 57.704 58.200 -0.015 0.000 1.054 47 S CB 0.022 63.220 63.200 -0.003 0.000 0.956 47 S HN 0.400 nan 8.310 nan 0.000 0.490 48 L N 3.374 124.562 121.223 -0.058 0.000 2.431 48 L HA 0.502 4.840 4.340 -0.004 0.000 0.260 48 L C 0.742 177.540 176.870 -0.120 0.000 1.098 48 L CA -0.785 54.014 54.840 -0.070 0.000 0.800 48 L CB 1.111 43.128 42.059 -0.070 0.000 1.210 48 L HN 0.507 nan 8.230 nan 0.000 0.465 49 S N -0.473 115.160 115.700 -0.111 0.000 2.430 49 S HA 0.155 4.622 4.470 -0.004 0.000 0.289 49 S C 0.546 174.976 174.600 -0.283 0.000 1.143 49 S CA -0.557 57.542 58.200 -0.168 0.000 1.067 49 S CB 0.710 63.844 63.200 -0.110 0.000 0.964 49 S HN 0.584 nan 8.310 nan 0.000 0.485 50 E N 3.012 122.967 120.200 -0.408 0.000 2.072 50 E HA -0.092 4.256 4.350 -0.004 0.000 0.190 50 E C 1.903 178.305 176.600 -0.329 0.000 0.982 50 E CA 0.830 56.911 56.400 -0.530 0.000 0.803 50 E CB -0.170 28.890 29.700 -1.066 0.000 0.755 50 E HN 0.691 nan 8.360 nan 0.000 0.453 51 Q N 0.964 120.647 119.800 -0.194 0.000 2.133 51 Q HA -0.272 4.065 4.340 -0.004 0.000 0.208 51 Q C 2.104 177.776 176.000 -0.547 0.000 0.991 51 Q CA 1.998 57.672 55.803 -0.214 0.000 0.867 51 Q CB -0.201 28.453 28.738 -0.139 0.000 0.911 51 Q HN 0.372 nan 8.270 nan 0.000 0.417 52 Q N -0.513 118.738 119.800 -0.915 0.000 1.985 52 Q HA -0.219 4.118 4.340 -0.004 0.000 0.207 52 Q C 2.026 177.872 176.000 -0.256 0.000 0.996 52 Q CA 2.124 57.421 55.803 -0.843 0.000 0.851 52 Q CB -0.351 28.145 28.738 -0.404 0.000 0.921 52 Q HN 0.505 nan 8.270 nan 0.000 0.418 53 L N 0.090 121.239 121.223 -0.123 0.000 1.997 53 L HA -0.268 4.069 4.340 -0.004 0.000 0.216 53 L C 2.590 179.483 176.870 0.039 0.000 1.074 53 L CA 1.541 56.368 54.840 -0.021 0.000 0.763 53 L CB -1.161 40.880 42.059 -0.030 0.000 0.890 53 L HN 0.227 nan 8.230 nan 0.000 0.434 54 V N 0.306 120.210 119.914 -0.016 0.000 2.278 54 V HA -0.338 3.779 4.120 -0.004 0.000 0.251 54 V C 2.233 178.385 176.094 0.096 0.000 1.062 54 V CA 2.308 64.696 62.300 0.146 0.000 1.038 54 V CB -0.532 31.337 31.823 0.077 0.000 0.646 54 V HN 0.484 nan 8.190 nan 0.000 0.447 55 D N -0.942 119.463 120.400 0.008 0.000 2.137 55 D HA -0.060 4.577 4.640 -0.004 0.000 0.202 55 D C 1.551 177.847 176.300 -0.008 0.000 0.970 55 D CA 1.413 55.434 54.000 0.035 0.000 0.837 55 D CB -0.245 40.630 40.800 0.124 0.000 0.981 55 D HN 0.500 nan 8.370 nan 0.000 0.475 56 c N 0.856 119.408 118.600 -0.080 0.000 2.589 56 c HA 0.272 4.839 4.570 -0.004 0.000 0.307 56 c C 0.821 174.609 174.090 -0.504 0.000 1.328 56 c CA -0.813 55.409 56.329 -0.177 0.000 1.742 56 c CB -1.825 40.664 42.510 -0.035 0.000 2.037 56 c HN 0.199 nan 8.230 nan 0.000 0.592 57 N N 0.969 119.424 118.700 -0.407 0.000 2.818 57 N HA 0.081 4.819 4.740 -0.004 0.000 0.301 57 N C 1.268 176.583 175.510 -0.326 0.000 1.821 57 N CA -0.311 52.447 53.050 -0.486 0.000 0.930 57 N CB 0.192 38.467 38.487 -0.354 0.000 1.263 57 N HN 0.114 nan 8.380 nan 0.000 0.487 58 K N 0.795 121.034 120.400 -0.269 0.000 2.148 58 K HA -0.261 4.056 4.320 -0.004 0.000 0.213 58 K C 1.182 177.569 176.600 -0.354 0.000 1.050 58 K CA 1.458 57.595 56.287 -0.250 0.000 0.932 58 K CB -0.220 32.173 32.500 -0.178 0.000 0.717 58 K HN 0.503 nan 8.250 nan 0.000 0.462 59 K N 0.546 120.725 120.400 -0.369 0.000 2.211 59 K HA -0.050 4.267 4.320 -0.004 0.000 0.204 59 K C 0.984 177.282 176.600 -0.503 0.000 1.047 59 K CA 0.655 56.672 56.287 -0.450 0.000 0.935 59 K CB -0.079 32.064 32.500 -0.595 0.000 0.728 59 K HN 0.239 nan 8.250 nan 0.000 0.452 60 N N 0.164 118.494 118.700 -0.617 0.000 2.604 60 N HA 0.118 4.856 4.740 -0.004 0.000 0.297 60 N C -0.299 174.587 175.510 -1.041 0.000 1.266 60 N CA -0.217 52.284 53.050 -0.914 0.000 0.961 60 N CB 0.730 38.369 38.487 -1.413 0.000 1.166 60 N HN 0.041 nan 8.380 nan 0.000 0.601 61 H N -0.615 118.179 119.070 -0.461 0.000 2.551 61 H HA 0.366 4.918 4.556 -0.007 0.000 0.238 61 H C 1.172 176.503 175.328 0.006 0.000 1.345 61 H CA -0.000 55.942 56.048 -0.177 0.000 1.105 61 H CB 0.018 29.694 29.762 -0.143 0.000 1.805 61 H HN 0.849 nan 8.280 nan 0.000 0.553 62 G N 0.175 109.090 108.800 0.192 0.000 2.684 62 G HA2 -0.438 3.520 3.960 -0.004 0.000 0.332 62 G HA3 -0.438 3.520 3.960 -0.004 0.000 0.332 62 G C 1.543 176.694 174.900 0.419 0.000 1.306 62 G CA 0.645 45.952 45.100 0.344 0.000 1.002 62 G HN 0.551 nan 8.290 nan 0.000 0.545 63 c N 1.028 119.784 118.600 0.261 0.000 2.491 63 c HA 0.201 4.768 4.570 -0.004 0.000 0.277 63 c C 2.189 176.404 174.090 0.208 0.000 1.455 63 c CA 1.139 57.609 56.329 0.234 0.000 1.758 63 c CB -1.089 41.504 42.510 0.138 0.000 1.745 63 c HN 0.539 nan 8.230 nan 0.000 0.558 64 K N 0.821 121.335 120.400 0.189 0.000 2.500 64 K HA 0.381 4.698 4.320 -0.004 0.000 0.206 64 K C 0.804 177.465 176.600 0.102 0.000 1.034 64 K CA 0.319 56.676 56.287 0.117 0.000 1.179 64 K CB 0.009 32.547 32.500 0.062 0.000 0.884 64 K HN 0.512 nan 8.250 nan 0.000 0.493 65 G N -0.417 108.496 108.800 0.189 0.000 2.612 65 G HA2 0.143 4.100 3.960 -0.004 0.000 0.686 65 G HA3 0.143 4.100 3.960 -0.004 0.000 0.686 65 G C -0.367 174.308 174.900 -0.374 0.000 1.274 65 G CA -0.856 44.287 45.100 0.072 0.000 0.849 65 G HN 0.407 nan 8.290 nan 0.000 0.595 66 G N -1.412 107.028 108.800 -0.601 0.000 2.489 66 G HA2 1.007 4.964 3.960 -0.004 0.000 0.305 66 G HA3 1.007 4.964 3.960 -0.004 0.000 0.305 66 G C -0.678 173.888 174.900 -0.557 0.000 1.311 66 G CA 0.923 45.378 45.100 -1.075 0.000 0.813 66 G HN 2.487 nan 8.290 nan 0.000 0.480 67 A N -1.215 121.289 122.820 -0.525 0.000 2.475 67 A HA 0.770 5.088 4.320 -0.004 0.000 0.301 67 A C 0.401 177.757 177.584 -0.379 0.000 1.059 67 A CA -0.680 51.048 52.037 -0.514 0.000 0.710 67 A CB 0.732 19.384 19.000 -0.579 0.000 1.288 67 A HN 0.724 nan 8.150 nan 0.000 0.408 68 F N 1.089 120.825 119.950 -0.356 0.000 2.043 68 F HA -0.233 4.292 4.527 -0.003 0.000 0.297 68 F C 2.402 177.750 175.800 -0.754 0.000 1.121 68 F CA 1.742 59.405 58.000 -0.562 0.000 1.199 68 F CB -0.366 38.324 39.000 -0.517 0.000 0.968 68 F HN 0.386 nan 8.300 nan 0.000 0.478 69 V N -0.362 119.188 119.914 -0.607 0.000 2.250 69 V HA -0.355 3.763 4.120 -0.004 0.000 0.250 69 V C 2.085 177.998 176.094 -0.302 0.000 1.060 69 V CA 1.967 63.846 62.300 -0.701 0.000 1.030 69 V CB -0.909 30.578 31.823 -0.560 0.000 0.643 69 V HN 0.264 nan 8.190 nan 0.000 0.445 70 Y N 0.609 120.776 120.300 -0.223 0.000 2.145 70 Y HA -0.144 4.405 4.550 -0.002 0.000 0.286 70 Y C 2.583 178.460 175.900 -0.039 0.000 1.145 70 Y CA 0.730 58.756 58.100 -0.124 0.000 1.148 70 Y CB -1.701 36.653 38.460 -0.177 0.000 0.981 70 Y HN 0.204 nan 8.280 nan 0.000 0.507 71 A N -0.067 122.815 122.820 0.104 0.000 1.859 71 A HA -0.292 4.026 4.320 -0.004 0.000 0.218 71 A C 2.173 179.864 177.584 0.177 0.000 1.209 71 A CA 2.139 54.289 52.037 0.188 0.000 0.639 71 A CB -1.633 17.449 19.000 0.136 0.000 0.835 71 A HN 0.558 nan 8.150 nan 0.000 0.450 72 Y N -1.078 119.227 120.300 0.009 0.000 2.069 72 Y HA -0.349 4.199 4.550 -0.004 0.000 0.278 72 Y C 2.925 178.868 175.900 0.073 0.000 1.175 72 Y CA 1.508 59.592 58.100 -0.027 0.000 1.134 72 Y CB -0.333 37.974 38.460 -0.256 0.000 0.965 72 Y HN 0.390 nan 8.280 nan 0.000 0.498 73 Q N -0.095 119.867 119.800 0.269 0.000 2.152 73 Q HA -0.253 4.084 4.340 -0.004 0.000 0.206 73 Q C 1.869 177.996 176.000 0.212 0.000 0.985 73 Q CA 1.950 57.917 55.803 0.274 0.000 0.863 73 Q CB -0.766 28.142 28.738 0.282 0.000 0.904 73 Q HN 0.637 nan 8.270 nan 0.000 0.422 74 Y N 0.148 120.515 120.300 0.110 0.000 2.060 74 Y HA -0.175 4.373 4.550 -0.003 0.000 0.276 74 Y C 1.867 177.815 175.900 0.080 0.000 1.127 74 Y CA 1.907 60.052 58.100 0.074 0.000 1.104 74 Y CB -0.789 37.714 38.460 0.072 0.000 0.983 74 Y HN 0.135 nan 8.280 nan 0.000 0.483 75 I N 0.237 120.616 120.570 -0.318 0.000 2.227 75 I HA -0.412 3.755 4.170 -0.004 0.000 0.250 75 I C 2.507 178.493 176.117 -0.217 0.000 1.087 75 I CA 2.030 63.113 61.300 -0.361 0.000 1.352 75 I CB -0.574 37.395 38.000 -0.051 0.000 1.043 75 I HN 0.349 nan 8.210 nan 0.000 0.425 76 I N 0.276 120.806 120.570 -0.066 0.000 2.162 76 I HA -0.272 3.895 4.170 -0.004 0.000 0.238 76 I C 2.215 178.303 176.117 -0.049 0.000 1.076 76 I CA 1.447 62.733 61.300 -0.024 0.000 1.353 76 I CB -0.426 37.607 38.000 0.055 0.000 1.063 76 I HN 0.192 nan 8.210 nan 0.000 0.408 77 D N 0.614 120.996 120.400 -0.030 0.000 2.104 77 D HA -0.242 4.395 4.640 -0.004 0.000 0.194 77 D C 1.802 178.068 176.300 -0.056 0.000 0.994 77 D CA 1.493 55.486 54.000 -0.012 0.000 0.830 77 D CB -0.615 40.214 40.800 0.049 0.000 0.959 77 D HN 0.266 nan 8.370 nan 0.000 0.452 78 N N -0.511 118.084 118.700 -0.174 0.000 2.519 78 N HA -0.079 4.658 4.740 -0.004 0.000 0.186 78 N C 1.054 176.489 175.510 -0.125 0.000 1.062 78 N CA 1.295 54.235 53.050 -0.184 0.000 0.910 78 N CB 0.075 38.260 38.487 -0.504 0.000 0.958 78 N HN 0.205 nan 8.380 nan 0.000 0.445 79 G N -1.968 106.764 108.800 -0.113 0.000 2.159 79 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.256 79 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.256 79 G C 0.375 175.232 174.900 -0.072 0.000 0.977 79 G CA 0.133 45.191 45.100 -0.070 0.000 0.652 79 G HN 0.907 nan 8.290 nan 0.000 0.531 80 G N -1.437 107.295 108.800 -0.113 0.000 2.361 80 G HA2 0.503 4.461 3.960 -0.004 0.000 0.305 80 G HA3 0.503 4.461 3.960 -0.004 0.000 0.305 80 G C -1.266 173.573 174.900 -0.101 0.000 1.367 80 G CA -0.114 44.935 45.100 -0.084 0.000 0.951 80 G HN 1.278 nan 8.290 nan 0.000 0.615 81 I N -0.013 120.525 120.570 -0.054 0.000 2.785 81 I HA 0.554 4.722 4.170 -0.004 0.000 0.302 81 I C -1.004 175.119 176.117 0.010 0.000 1.069 81 I CA -0.969 60.314 61.300 -0.028 0.000 1.045 81 I CB 2.076 40.056 38.000 -0.034 0.000 1.236 81 I HN 0.587 nan 8.210 nan 0.000 0.429 82 D N 3.027 123.457 120.400 0.050 0.000 2.388 82 D HA 0.269 4.906 4.640 -0.004 0.000 0.254 82 D C -0.413 175.917 176.300 0.051 0.000 1.111 82 D CA 0.032 54.078 54.000 0.076 0.000 0.993 82 D CB 1.718 42.619 40.800 0.169 0.000 1.118 82 D HN 0.614 nan 8.370 nan 0.000 0.502 83 T N -0.946 113.641 114.554 0.055 0.000 2.868 83 T HA 0.095 4.443 4.350 -0.004 0.000 0.292 83 T C 1.125 175.855 174.700 0.051 0.000 1.028 83 T CA -0.378 61.744 62.100 0.036 0.000 1.059 83 T CB 1.116 70.005 68.868 0.034 0.000 0.991 83 T HN 0.333 nan 8.240 nan 0.000 0.531 84 E N 1.044 121.257 120.200 0.022 0.000 2.204 84 E HA -0.057 4.291 4.350 -0.004 0.000 0.195 84 E C 2.113 178.755 176.600 0.071 0.000 0.990 84 E CA 1.578 57.995 56.400 0.028 0.000 0.821 84 E CB -0.785 28.916 29.700 0.003 0.000 0.750 84 E HN 0.797 nan 8.360 nan 0.000 0.477 85 A N 0.449 123.307 122.820 0.062 0.000 1.872 85 A HA -0.120 4.197 4.320 -0.004 0.000 0.214 85 A C 1.947 179.575 177.584 0.074 0.000 1.187 85 A CA 1.538 53.613 52.037 0.063 0.000 0.614 85 A CB -0.576 18.452 19.000 0.046 0.000 0.826 85 A HN 0.367 nan 8.150 nan 0.000 0.442 86 N N -2.681 116.067 118.700 0.079 0.000 2.396 86 N HA -0.040 4.698 4.740 -0.004 0.000 0.180 86 N C -0.121 175.449 175.510 0.100 0.000 1.028 86 N CA 0.663 53.753 53.050 0.067 0.000 0.893 86 N CB 0.035 38.555 38.487 0.055 0.000 0.967 86 N HN 0.611 nan 8.380 nan 0.000 0.440 87 Y N 1.670 121.984 120.300 0.023 0.000 2.490 87 Y HA 0.250 4.796 4.550 -0.005 0.000 0.346 87 Y C -2.435 173.488 175.900 0.039 0.000 1.023 87 Y CA -2.544 55.573 58.100 0.028 0.000 1.142 87 Y CB 0.936 39.413 38.460 0.029 0.000 1.126 87 Y HN -0.046 nan 8.280 nan 0.000 0.647 88 P HA -0.168 nan 4.420 nan 0.000 0.269 88 P C -0.829 176.603 177.300 0.221 0.000 1.211 88 P CA 0.406 63.623 63.100 0.196 0.000 0.781 88 P CB 1.074 32.859 31.700 0.140 0.000 0.877 89 Y N 2.057 122.394 120.300 0.061 0.000 2.309 89 Y HA 0.135 4.682 4.550 -0.005 0.000 0.327 89 Y C 1.366 177.318 175.900 0.087 0.000 1.172 89 Y CA 0.346 58.480 58.100 0.058 0.000 1.280 89 Y CB 0.892 39.404 38.460 0.087 0.000 1.234 89 Y HN 0.260 nan 8.280 nan 0.000 0.512 90 K N 4.229 124.306 120.400 -0.540 0.000 2.440 90 K HA 0.318 4.636 4.320 -0.004 0.000 0.207 90 K C 0.596 176.876 176.600 -0.534 0.000 1.112 90 K CA 0.466 56.525 56.287 -0.380 0.000 1.036 90 K CB 0.724 33.124 32.500 -0.167 0.000 0.935 90 K HN 0.801 nan 8.250 nan 0.000 0.564 91 A N 1.258 123.394 122.820 -1.140 0.000 2.847 91 A HA -0.163 4.155 4.320 -0.004 0.000 0.263 91 A C 0.075 177.525 177.584 -0.225 0.000 1.391 91 A CA 1.157 52.846 52.037 -0.579 0.000 0.866 91 A CB -1.845 17.037 19.000 -0.196 0.000 1.057 91 A HN 0.177 nan 8.150 nan 0.000 0.673 92 V N -0.489 119.295 119.914 -0.217 0.000 2.852 92 V HA 0.510 4.627 4.120 -0.004 0.000 0.300 92 V C -0.122 175.943 176.094 -0.050 0.000 1.205 92 V CA 0.228 62.480 62.300 -0.080 0.000 0.940 92 V CB 1.761 33.547 31.823 -0.060 0.000 1.047 92 V HN 0.999 nan 8.190 nan 0.000 0.429 93 Q N 3.602 123.407 119.800 0.007 0.000 2.421 93 Q HA 0.615 4.953 4.340 -0.004 0.000 0.255 93 Q C 0.019 176.037 176.000 0.031 0.000 1.013 93 Q CA 0.822 56.645 55.803 0.034 0.000 0.895 93 Q CB 1.357 30.132 28.738 0.063 0.000 1.271 93 Q HN 1.129 nan 8.270 nan 0.000 0.460 94 G N 2.429 111.259 108.800 0.049 0.000 2.687 94 G HA2 0.496 4.453 3.960 -0.004 0.000 0.291 94 G HA3 0.496 4.453 3.960 -0.004 0.000 0.291 94 G C -2.978 171.962 174.900 0.066 0.000 1.420 94 G CA -1.313 43.819 45.100 0.053 0.000 0.796 94 G HN 0.542 nan 8.290 nan 0.000 0.485 95 P HA 0.224 nan 4.420 nan 0.000 0.268 95 P C 0.254 177.607 177.300 0.087 0.000 1.205 95 P CA -0.292 62.839 63.100 0.051 0.000 0.771 95 P CB 0.770 32.489 31.700 0.030 0.000 0.858 96 c N 5.740 124.391 118.600 0.086 0.000 2.663 96 c HA 0.121 4.689 4.570 -0.004 0.000 0.398 96 c C 0.904 175.057 174.090 0.105 0.000 1.356 96 c CA -0.148 56.263 56.329 0.137 0.000 1.629 96 c CB -1.699 40.870 42.510 0.097 0.000 2.402 96 c HN 0.511 nan 8.230 nan 0.000 0.598 97 R N 3.857 124.418 120.500 0.102 0.000 2.583 97 R HA 0.590 4.928 4.340 -0.004 0.000 0.268 97 R C 0.368 176.660 176.300 -0.012 0.000 1.101 97 R CA -0.227 55.829 56.100 -0.074 0.000 1.180 97 R CB 0.643 30.710 30.300 -0.388 0.000 1.128 97 R HN 0.854 nan 8.270 nan 0.000 0.568 98 A N 0.576 123.368 122.820 -0.047 0.000 2.340 98 A HA 0.622 4.939 4.320 -0.004 0.000 0.268 98 A C -0.628 176.955 177.584 -0.000 0.000 1.100 98 A CA -0.196 51.846 52.037 0.007 0.000 0.803 98 A CB 0.812 19.809 19.000 -0.005 0.000 1.043 98 A HN 0.706 nan 8.150 nan 0.000 0.488 99 A N 1.772 124.635 122.820 0.072 0.000 2.498 99 A HA 0.667 4.984 4.320 -0.004 0.000 0.298 99 A C -0.450 177.177 177.584 0.072 0.000 1.075 99 A CA -0.808 51.289 52.037 0.099 0.000 0.714 99 A CB 0.995 20.148 19.000 0.256 0.000 1.299 99 A HN 0.764 nan 8.150 nan 0.000 0.407 100 K N 1.013 121.450 120.400 0.062 0.000 2.298 100 K HA 0.229 4.546 4.320 -0.004 0.000 0.280 100 K C -0.632 175.992 176.600 0.039 0.000 1.032 100 K CA -0.036 56.275 56.287 0.040 0.000 0.958 100 K CB 0.891 33.409 32.500 0.031 0.000 0.978 100 K HN 0.496 nan 8.250 nan 0.000 0.472 101 K N 2.655 123.067 120.400 0.021 0.000 2.187 101 K HA 0.045 4.363 4.320 -0.004 0.000 0.242 101 K C 0.798 177.400 176.600 0.004 0.000 1.179 101 K CA -0.269 56.022 56.287 0.007 0.000 1.097 101 K CB 0.278 32.775 32.500 -0.005 0.000 1.634 101 K HN 0.343 nan 8.250 nan 0.000 0.335 102 V N 0.725 120.644 119.914 0.009 0.000 2.283 102 V HA -0.085 4.033 4.120 -0.004 0.000 0.243 102 V C 0.882 176.974 176.094 -0.003 0.000 1.039 102 V CA 0.924 63.227 62.300 0.006 0.000 1.016 102 V CB 0.074 31.904 31.823 0.012 0.000 0.650 102 V HN 0.271 nan 8.190 nan 0.000 0.449 103 V N 1.065 120.973 119.914 -0.009 0.000 2.604 103 V HA 0.573 4.691 4.120 -0.004 0.000 0.305 103 V C -0.479 175.601 176.094 -0.023 0.000 1.043 103 V CA -0.782 61.509 62.300 -0.015 0.000 0.888 103 V CB 1.925 33.739 31.823 -0.015 0.000 0.995 103 V HN 0.585 nan 8.190 nan 0.000 0.429 104 R N 4.727 125.213 120.500 -0.024 0.000 2.854 104 R HA 0.898 5.236 4.340 -0.004 0.000 0.271 104 R C -0.861 175.423 176.300 -0.026 0.000 0.994 104 R CA -0.803 55.279 56.100 -0.029 0.000 0.945 104 R CB 1.887 32.170 30.300 -0.028 0.000 1.194 104 R HN 0.736 nan 8.270 nan 0.000 0.476 105 I N -2.182 118.372 120.570 -0.026 0.000 2.828 105 I HA 0.515 4.682 4.170 -0.004 0.000 0.302 105 I C -0.718 175.382 176.117 -0.028 0.000 1.101 105 I CA -0.984 60.300 61.300 -0.027 0.000 1.031 105 I CB 2.862 40.846 38.000 -0.026 0.000 1.231 105 I HN 0.449 nan 8.210 nan 0.000 0.427 106 D N 2.747 123.125 120.400 -0.037 0.000 2.271 106 D HA 0.292 4.929 4.640 -0.004 0.000 0.206 106 D C 0.761 177.028 176.300 -0.056 0.000 0.967 106 D CA 0.983 54.959 54.000 -0.040 0.000 0.867 106 D CB 1.040 41.816 40.800 -0.040 0.000 0.960 106 D HN 0.875 nan 8.370 nan 0.000 0.509 107 G N -0.557 108.197 108.800 -0.077 0.000 2.427 107 G HA2 0.436 4.393 3.960 -0.004 0.000 0.306 107 G HA3 0.436 4.393 3.960 -0.004 0.000 0.306 107 G C -2.094 172.711 174.900 -0.158 0.000 1.280 107 G CA -0.720 44.300 45.100 -0.132 0.000 0.837 107 G HN 0.088 nan 8.290 nan 0.000 0.482 108 Y N -1.442 118.708 120.300 -0.250 0.000 2.581 108 Y HA 0.887 5.434 4.550 -0.005 0.000 0.337 108 Y C -1.119 174.600 175.900 -0.301 0.000 1.108 108 Y CA -1.599 56.249 58.100 -0.419 0.000 1.033 108 Y CB 1.808 39.921 38.460 -0.579 0.000 1.318 108 Y HN 0.447 nan 8.280 nan 0.000 0.459 109 K N 1.555 121.768 120.400 -0.312 0.000 2.426 109 K HA 0.645 4.962 4.320 -0.004 0.000 0.251 109 K C -0.527 176.029 176.600 -0.074 0.000 0.941 109 K CA -0.555 55.561 56.287 -0.285 0.000 0.808 109 K CB 2.351 34.548 32.500 -0.505 0.000 1.265 109 K HN 1.084 nan 8.250 nan 0.000 0.432 110 G N 0.441 109.268 108.800 0.045 0.000 2.400 110 G HA2 0.454 4.411 3.960 -0.004 0.000 0.301 110 G HA3 0.454 4.411 3.960 -0.004 0.000 0.301 110 G C -0.618 174.180 174.900 -0.171 0.000 1.154 110 G CA -0.418 44.515 45.100 -0.278 0.000 0.852 110 G HN 0.204 nan 8.290 nan 0.000 0.511 111 V N 3.440 123.230 119.914 -0.206 0.000 2.509 111 V HA 0.241 4.358 4.120 -0.004 0.000 0.284 111 V C -1.788 174.305 176.094 -0.002 0.000 1.047 111 V CA -1.363 60.926 62.300 -0.018 0.000 0.952 111 V CB 1.756 33.582 31.823 0.004 0.000 0.988 111 V HN 0.582 nan 8.190 nan 0.000 0.469 112 P HA 0.038 nan 4.420 nan 0.000 0.261 112 P C -0.459 176.935 177.300 0.157 0.000 1.183 112 P CA 0.103 63.267 63.100 0.106 0.000 0.761 112 P CB 0.063 31.798 31.700 0.059 0.000 0.785 113 H N 1.880 120.927 119.070 -0.039 0.000 3.038 113 H HA -0.035 4.518 4.556 -0.005 0.000 0.338 113 H C 0.752 176.077 175.328 -0.006 0.000 1.041 113 H CA -0.624 55.408 56.048 -0.027 0.000 1.394 113 H CB -0.509 29.244 29.762 -0.015 0.000 1.357 113 H HN 0.510 nan 8.280 nan 0.000 0.600 114 c N 2.747 121.397 118.600 0.082 0.000 3.409 114 c HA -0.196 4.371 4.570 -0.004 0.000 0.273 114 c C 0.686 174.819 174.090 0.070 0.000 1.375 114 c CA 0.634 57.003 56.329 0.066 0.000 2.175 114 c CB -2.278 40.277 42.510 0.075 0.000 1.410 114 c HN 0.835 nan 8.230 nan 0.000 0.550 115 N N 0.061 118.800 118.700 0.064 0.000 2.675 115 N HA 0.134 4.871 4.740 -0.004 0.000 0.254 115 N C 0.768 176.327 175.510 0.080 0.000 1.224 115 N CA -0.427 52.663 53.050 0.066 0.000 0.777 115 N CB 0.766 39.287 38.487 0.057 0.000 1.256 115 N HN 0.608 nan 8.380 nan 0.000 0.531 116 E N 0.995 121.270 120.200 0.125 0.000 2.333 116 E HA -0.097 4.251 4.350 -0.004 0.000 0.198 116 E C 0.799 177.521 176.600 0.202 0.000 1.007 116 E CA 0.710 57.249 56.400 0.232 0.000 0.845 116 E CB 0.324 30.234 29.700 0.350 0.000 0.766 116 E HN 0.637 nan 8.360 nan 0.000 0.507 117 N N 0.647 119.406 118.700 0.099 0.000 2.080 117 N HA -0.128 4.610 4.740 -0.004 0.000 0.189 117 N C 2.018 177.561 175.510 0.055 0.000 1.036 117 N CA 0.810 53.891 53.050 0.051 0.000 0.846 117 N CB -0.071 38.431 38.487 0.024 0.000 1.015 117 N HN 0.058 nan 8.380 nan 0.000 0.423 118 A N 1.357 124.209 122.820 0.053 0.000 1.917 118 A HA -0.166 4.152 4.320 -0.004 0.000 0.219 118 A C 2.133 179.743 177.584 0.044 0.000 1.182 118 A CA 1.172 53.237 52.037 0.046 0.000 0.633 118 A CB -0.757 18.271 19.000 0.047 0.000 0.819 118 A HN 0.284 nan 8.150 nan 0.000 0.448 119 L N -0.119 121.127 121.223 0.039 0.000 2.083 119 L HA -0.129 4.208 4.340 -0.004 0.000 0.209 119 L C 2.332 179.236 176.870 0.058 0.000 1.083 119 L CA 2.603 57.427 54.840 -0.025 0.000 0.752 119 L CB -0.445 41.508 42.059 -0.178 0.000 0.899 119 L HN 0.486 nan 8.230 nan 0.000 0.433 120 K N -0.343 120.168 120.400 0.185 0.000 2.057 120 K HA -0.260 4.058 4.320 -0.004 0.000 0.207 120 K C 2.323 178.987 176.600 0.107 0.000 1.049 120 K CA 1.690 58.050 56.287 0.122 0.000 0.931 120 K CB -0.178 32.229 32.500 -0.154 0.000 0.714 120 K HN 0.307 nan 8.250 nan 0.000 0.440 121 K N 0.085 120.522 120.400 0.062 0.000 2.057 121 K HA -0.144 4.173 4.320 -0.004 0.000 0.207 121 K C 1.939 178.560 176.600 0.035 0.000 1.049 121 K CA 1.259 57.580 56.287 0.056 0.000 0.931 121 K CB -0.150 32.368 32.500 0.031 0.000 0.714 121 K HN 0.245 nan 8.250 nan 0.000 0.440 122 A N 0.616 123.427 122.820 -0.015 0.000 1.855 122 A HA -0.090 4.228 4.320 -0.004 0.000 0.215 122 A C 2.226 179.754 177.584 -0.094 0.000 1.191 122 A CA 1.502 53.427 52.037 -0.187 0.000 0.613 122 A CB -0.707 18.178 19.000 -0.192 0.000 0.829 122 A HN 0.154 nan 8.150 nan 0.000 0.442 123 V N 0.177 120.148 119.914 0.095 0.000 2.392 123 V HA -0.283 3.835 4.120 -0.004 0.000 0.249 123 V C 2.999 179.365 176.094 0.454 0.000 1.059 123 V CA 1.910 64.379 62.300 0.281 0.000 1.051 123 V CB -1.237 30.859 31.823 0.456 0.000 0.658 123 V HN 0.615 nan 8.190 nan 0.000 0.455 124 A N -0.902 122.164 122.820 0.410 0.000 2.019 124 A HA -0.186 4.131 4.320 -0.004 0.000 0.219 124 A C 2.467 180.280 177.584 0.383 0.000 1.164 124 A CA 2.185 54.435 52.037 0.356 0.000 0.644 124 A CB -0.430 18.740 19.000 0.283 0.000 0.805 124 A HN 0.514 nan 8.150 nan 0.000 0.449 125 S N -1.132 114.699 115.700 0.220 0.000 2.371 125 S HA 0.046 4.513 4.470 -0.004 0.000 0.221 125 S C 0.756 175.353 174.600 -0.006 0.000 1.036 125 S CA 1.021 59.285 58.200 0.106 0.000 0.965 125 S CB -0.006 63.127 63.200 -0.112 0.000 0.845 125 S HN 0.858 nan 8.310 nan 0.000 0.475 126 Q N -0.363 119.329 119.800 -0.179 0.000 2.594 126 Q HA 0.356 4.693 4.340 -0.004 0.000 0.278 126 Q C -3.649 172.118 176.000 -0.390 0.000 0.961 126 Q CA -2.034 53.397 55.803 -0.619 0.000 0.844 126 Q CB 0.449 28.877 28.738 -0.516 0.000 1.475 126 Q HN -0.093 nan 8.270 nan 0.000 0.389 127 P HA 0.129 nan 4.420 nan 0.000 0.266 127 P C -0.799 176.463 177.300 -0.064 0.000 1.193 127 P CA 0.620 63.635 63.100 -0.141 0.000 0.770 127 P CB 0.559 32.179 31.700 -0.132 0.000 0.836 128 S N 0.262 115.960 115.700 -0.003 0.000 2.570 128 S HA 0.534 5.001 4.470 -0.004 0.000 0.286 128 S C -0.389 174.176 174.600 -0.059 0.000 1.099 128 S CA -0.804 57.404 58.200 0.013 0.000 0.913 128 S CB 1.381 64.593 63.200 0.021 0.000 1.085 128 S HN 0.347 nan 8.310 nan 0.000 0.480 129 V N 0.418 120.256 119.914 -0.126 0.000 2.686 129 V HA 0.951 5.069 4.120 -0.004 0.000 0.295 129 V C -0.109 175.772 176.094 -0.356 0.000 1.057 129 V CA -0.592 61.486 62.300 -0.370 0.000 1.012 129 V CB 0.699 32.000 31.823 -0.870 0.000 1.006 129 V HN 0.859 nan 8.190 nan 0.000 0.477 130 V N 0.009 119.776 119.914 -0.244 0.000 3.147 130 V HA 0.999 5.117 4.120 -0.004 0.000 0.306 130 V C -0.173 176.016 176.094 0.157 0.000 1.209 130 V CA -0.520 61.754 62.300 -0.045 0.000 1.023 130 V CB 1.283 33.038 31.823 -0.113 0.000 1.059 130 V HN 1.734 nan 8.190 nan 0.000 0.435 131 A N 3.791 126.723 122.820 0.187 0.000 2.304 131 A HA 0.975 5.292 4.320 -0.004 0.000 0.323 131 A C -0.397 177.195 177.584 0.014 0.000 1.195 131 A CA -0.605 51.505 52.037 0.121 0.000 0.826 131 A CB 0.739 19.789 19.000 0.084 0.000 1.184 131 A HN 1.831 nan 8.150 nan 0.000 0.496 132 I N -1.090 119.466 120.570 -0.024 0.000 2.934 132 I HA 0.557 4.724 4.170 -0.004 0.000 0.306 132 I C -0.942 175.113 176.117 -0.103 0.000 1.110 132 I CA -0.959 60.301 61.300 -0.068 0.000 1.019 132 I CB 2.213 40.144 38.000 -0.116 0.000 1.227 132 I HN 0.433 nan 8.210 nan 0.000 0.434 133 D N 3.687 124.014 120.400 -0.121 0.000 2.393 133 D HA 0.401 5.038 4.640 -0.004 0.000 0.232 133 D C 0.324 176.448 176.300 -0.295 0.000 1.192 133 D CA -0.130 53.797 54.000 -0.121 0.000 0.882 133 D CB 1.606 42.375 40.800 -0.051 0.000 1.038 133 D HN 0.746 nan 8.370 nan 0.000 0.499 134 A N 2.962 125.585 122.820 -0.328 0.000 2.507 134 A HA 0.092 4.410 4.320 -0.004 0.000 0.270 134 A C 1.649 179.135 177.584 -0.162 0.000 1.318 134 A CA 0.094 51.766 52.037 -0.608 0.000 0.924 134 A CB -0.156 18.522 19.000 -0.536 0.000 1.061 134 A HN 0.485 nan 8.150 nan 0.000 0.516 135 S N 0.079 115.733 115.700 -0.077 0.000 2.470 135 S HA -0.003 4.464 4.470 -0.004 0.000 0.225 135 S C 1.203 175.839 174.600 0.060 0.000 1.006 135 S CA 0.523 58.726 58.200 0.005 0.000 0.934 135 S CB -0.693 62.507 63.200 0.001 0.000 0.778 135 S HN 0.811 nan 8.310 nan 0.000 0.517 136 S N 1.967 117.731 115.700 0.105 0.000 2.579 136 S HA 0.229 4.696 4.470 -0.004 0.000 0.275 136 S C 1.022 175.734 174.600 0.186 0.000 1.345 136 S CA -0.386 57.912 58.200 0.163 0.000 1.031 136 S CB 1.057 64.400 63.200 0.238 0.000 0.892 136 S HN 0.604 nan 8.310 nan 0.000 0.529 137 K N 1.524 122.012 120.400 0.147 0.000 2.103 137 K HA -0.181 4.137 4.320 -0.004 0.000 0.204 137 K C 1.654 178.356 176.600 0.170 0.000 1.052 137 K CA 1.376 57.718 56.287 0.091 0.000 0.945 137 K CB -0.453 32.127 32.500 0.132 0.000 0.722 137 K HN 0.607 nan 8.250 nan 0.000 0.443 138 Q N 0.497 120.465 119.800 0.281 0.000 2.061 138 Q HA -0.137 4.200 4.340 -0.004 0.000 0.204 138 Q C 1.872 178.092 176.000 0.368 0.000 0.984 138 Q CA 2.171 58.197 55.803 0.371 0.000 0.846 138 Q CB -0.492 28.522 28.738 0.461 0.000 0.902 138 Q HN 0.460 nan 8.270 nan 0.000 0.421 139 F N 1.036 121.096 119.950 0.182 0.000 2.075 139 F HA -0.215 4.310 4.527 -0.004 0.000 0.297 139 F C 2.039 177.985 175.800 0.243 0.000 1.113 139 F CA 1.624 59.570 58.000 -0.091 0.000 1.218 139 F CB -0.211 38.724 39.000 -0.108 0.000 0.984 139 F HN 0.037 nan 8.300 nan 0.000 0.472 140 Q N -1.038 119.011 119.800 0.414 0.000 2.234 140 Q HA -0.214 4.123 4.340 -0.004 0.000 0.206 140 Q C 1.120 177.278 176.000 0.263 0.000 0.980 140 Q CA 1.441 57.443 55.803 0.332 0.000 0.869 140 Q CB -0.270 28.461 28.738 -0.012 0.000 0.912 140 Q HN 0.533 nan 8.270 nan 0.000 0.436 141 H N -1.576 117.649 119.070 0.258 0.000 2.520 141 H HA 0.042 4.595 4.556 -0.004 0.000 0.284 141 H C -0.657 174.652 175.328 -0.030 0.000 1.037 141 H CA -0.434 55.689 56.048 0.126 0.000 1.168 141 H CB -0.402 29.412 29.762 0.087 0.000 1.497 141 H HN 0.220 nan 8.280 nan 0.000 0.547 142 Y N 2.573 122.787 120.300 -0.144 0.000 2.805 142 Y HA -0.077 4.471 4.550 -0.004 0.000 0.331 142 Y C 0.854 176.391 175.900 -0.605 0.000 1.241 142 Y CA 0.639 58.494 58.100 -0.409 0.000 1.546 142 Y CB 0.588 38.587 38.460 -0.768 0.000 1.248 142 Y HN -0.053 nan 8.280 nan 0.000 0.559 143 K N 3.170 122.874 120.400 -1.160 0.000 2.424 143 K HA 0.196 4.513 4.320 -0.004 0.000 0.198 143 K C -0.363 175.572 176.600 -1.109 0.000 1.190 143 K CA 0.737 56.447 56.287 -0.960 0.000 0.935 143 K CB 0.540 32.761 32.500 -0.464 0.000 1.087 143 K HN 0.683 nan 8.250 nan 0.000 0.524 144 S N -0.982 113.976 115.700 -1.236 0.000 2.627 144 S HA 0.593 5.061 4.470 -0.004 0.000 0.268 144 S C -0.301 174.127 174.600 -0.287 0.000 1.130 144 S CA -0.300 57.499 58.200 -0.669 0.000 0.819 144 S CB 1.423 64.416 63.200 -0.346 0.000 1.100 144 S HN 0.423 nan 8.310 nan 0.000 0.465 145 G N 0.207 108.969 108.800 -0.062 0.000 2.756 145 G HA2 -0.015 3.942 3.960 -0.004 0.000 0.678 145 G HA3 -0.015 3.942 3.960 -0.004 0.000 0.678 145 G C -0.696 174.275 174.900 0.117 0.000 1.349 145 G CA -0.522 44.584 45.100 0.010 0.000 0.847 145 G HN 1.435 nan 8.290 nan 0.000 0.548 146 I N 1.110 121.687 120.570 0.012 0.000 2.357 146 I HA 0.197 4.364 4.170 -0.004 0.000 0.300 146 I C 0.848 177.041 176.117 0.126 0.000 1.159 146 I CA -0.255 61.043 61.300 -0.004 0.000 1.339 146 I CB -0.088 37.880 38.000 -0.054 0.000 1.458 146 I HN 0.425 nan 8.210 nan 0.000 0.577 147 F N 6.351 126.330 119.950 0.048 0.000 2.608 147 F HA -0.037 4.488 4.527 -0.004 0.000 0.380 147 F C 1.356 177.207 175.800 0.086 0.000 1.083 147 F CA 0.201 58.246 58.000 0.075 0.000 1.266 147 F CB 0.734 39.690 39.000 -0.075 0.000 1.076 147 F HN 0.501 nan 8.300 nan 0.000 0.574 148 S N 4.031 119.385 115.700 -0.576 0.000 2.855 148 S HA 0.604 5.072 4.470 -0.004 0.000 0.249 148 S C 0.236 174.526 174.600 -0.517 0.000 1.033 148 S CA 0.030 58.011 58.200 -0.365 0.000 1.038 148 S CB -0.483 62.617 63.200 -0.166 0.000 0.960 148 S HN 1.694 nan 8.310 nan 0.000 0.548 149 G N 2.055 110.143 108.800 -1.187 0.000 2.498 149 G HA2 0.065 4.022 3.960 -0.004 0.000 0.651 149 G HA3 0.065 4.022 3.960 -0.004 0.000 0.651 149 G C -3.344 171.297 174.900 -0.431 0.000 1.284 149 G CA -0.513 44.230 45.100 -0.596 0.000 0.950 149 G HN 0.396 nan 8.290 nan 0.000 0.511 150 P HA 0.634 nan 4.420 nan 0.000 0.279 150 P C -0.010 177.439 177.300 0.248 0.000 1.252 150 P CA 0.360 63.514 63.100 0.089 0.000 0.811 150 P CB 1.279 33.033 31.700 0.090 0.000 1.035 151 c N -1.533 117.179 118.600 0.187 0.000 3.274 151 c HA 0.675 5.242 4.570 -0.004 0.000 0.415 151 c C 0.502 174.658 174.090 0.109 0.000 1.009 151 c CA -0.535 55.906 56.329 0.187 0.000 1.163 151 c CB 0.947 43.622 42.510 0.275 0.000 1.549 151 c HN 0.739 nan 8.230 nan 0.000 0.599 152 G N 1.504 110.347 108.800 0.072 0.000 2.485 152 G HA2 0.565 4.523 3.960 -0.004 0.000 0.260 152 G HA3 0.565 4.523 3.960 -0.004 0.000 0.260 152 G C 0.687 175.611 174.900 0.039 0.000 1.459 152 G CA 0.432 45.562 45.100 0.050 0.000 1.060 152 G HN 1.807 nan 8.290 nan 0.000 0.546 153 T N -2.410 112.161 114.554 0.028 0.000 3.252 153 T HA 0.346 4.694 4.350 -0.004 0.000 0.286 153 T C 0.340 175.045 174.700 0.007 0.000 1.013 153 T CA -0.346 61.767 62.100 0.021 0.000 0.914 153 T CB 0.032 68.916 68.868 0.028 0.000 1.131 153 T HN 0.253 nan 8.240 nan 0.000 0.529 154 K N 2.192 122.593 120.400 0.002 0.000 2.338 154 K HA 0.335 4.652 4.320 -0.004 0.000 0.290 154 K C -0.306 176.283 176.600 -0.018 0.000 1.069 154 K CA -0.323 55.961 56.287 -0.006 0.000 0.941 154 K CB 0.675 33.173 32.500 -0.004 0.000 1.023 154 K HN 0.407 nan 8.250 nan 0.000 0.477 155 L N 4.593 125.803 121.223 -0.022 0.000 2.433 155 L HA 0.017 4.355 4.340 -0.004 0.000 0.275 155 L C 0.746 177.596 176.870 -0.035 0.000 1.128 155 L CA 0.056 54.876 54.840 -0.033 0.000 0.875 155 L CB -0.155 41.879 42.059 -0.042 0.000 1.171 155 L HN 0.785 nan 8.230 nan 0.000 0.463 156 N N -0.100 118.589 118.700 -0.017 0.000 1.952 156 N HA 0.036 4.773 4.740 -0.004 0.000 0.228 156 N C -0.198 175.365 175.510 0.088 0.000 1.398 156 N CA -0.430 52.626 53.050 0.010 0.000 0.817 156 N CB 0.313 38.806 38.487 0.008 0.000 1.101 156 N HN 0.532 nan 8.380 nan 0.000 0.498 157 H N -0.245 118.788 119.070 -0.062 0.000 2.679 157 H HA 0.744 5.297 4.556 -0.005 0.000 0.360 157 H C -0.816 174.498 175.328 -0.025 0.000 1.105 157 H CA -0.724 55.296 56.048 -0.047 0.000 1.196 157 H CB 1.837 31.539 29.762 -0.100 0.000 1.636 157 H HN 0.230 nan 8.280 nan 0.000 0.531 158 G N 3.405 111.941 108.800 -0.440 0.000 2.368 158 G HA2 0.553 4.510 3.960 -0.004 0.000 0.320 158 G HA3 0.553 4.510 3.960 -0.004 0.000 0.320 158 G C -0.750 173.922 174.900 -0.380 0.000 1.158 158 G CA -0.027 44.980 45.100 -0.155 0.000 0.912 158 G HN 0.671 nan 8.290 nan 0.000 0.456 159 V N 0.025 119.818 119.914 -0.202 0.000 3.105 159 V HA 0.871 4.988 4.120 -0.004 0.000 0.311 159 V C -0.632 175.391 176.094 -0.119 0.000 1.282 159 V CA -1.092 61.084 62.300 -0.207 0.000 1.065 159 V CB 1.543 33.256 31.823 -0.182 0.000 1.136 159 V HN 0.540 nan 8.190 nan 0.000 0.469 160 V N 0.814 120.687 119.914 -0.069 0.000 2.656 160 V HA 0.530 4.647 4.120 -0.004 0.000 0.307 160 V C -0.507 175.622 176.094 0.058 0.000 1.051 160 V CA -0.376 61.909 62.300 -0.025 0.000 0.893 160 V CB 1.784 33.606 31.823 -0.001 0.000 0.999 160 V HN 0.741 nan 8.190 nan 0.000 0.426 161 I N 4.759 125.359 120.570 0.051 0.000 2.291 161 I HA 0.194 4.361 4.170 -0.004 0.000 0.290 161 I C 0.906 177.160 176.117 0.227 0.000 1.050 161 I CA -0.245 61.138 61.300 0.138 0.000 1.245 161 I CB 1.669 39.676 38.000 0.011 0.000 1.405 161 I HN 0.623 nan 8.210 nan 0.000 0.478 162 V N 2.793 122.893 119.914 0.311 0.000 3.647 162 V HA 0.613 4.730 4.120 -0.004 0.000 0.279 162 V C 0.651 177.005 176.094 0.432 0.000 1.314 162 V CA 0.362 62.889 62.300 0.379 0.000 1.125 162 V CB -0.510 31.519 31.823 0.342 0.000 0.907 162 V HN 0.861 nan 8.190 nan 0.000 0.434 163 G N -0.205 108.824 108.800 0.382 0.000 2.313 163 G HA2 0.508 4.465 3.960 -0.004 0.000 0.296 163 G HA3 0.508 4.465 3.960 -0.004 0.000 0.296 163 G C -1.597 173.537 174.900 0.392 0.000 1.356 163 G CA -0.154 45.078 45.100 0.219 0.000 0.833 163 G HN 1.080 nan 8.290 nan 0.000 0.552 164 Y N -3.207 117.225 120.300 0.220 0.000 2.656 164 Y HA 0.865 5.412 4.550 -0.004 0.000 0.334 164 Y C -1.839 174.012 175.900 -0.081 0.000 1.179 164 Y CA -2.402 55.775 58.100 0.129 0.000 1.050 164 Y CB 0.863 39.356 38.460 0.055 0.000 1.308 164 Y HN 0.746 nan 8.280 nan 0.000 0.456 165 W N 1.257 122.342 121.300 -0.359 0.000 3.017 165 W HA 0.576 5.233 4.660 -0.005 0.000 0.341 165 W C 1.332 177.610 176.519 -0.402 0.000 1.180 165 W CA -1.131 55.920 57.345 -0.490 0.000 1.097 165 W CB 1.875 30.730 29.460 -1.009 0.000 1.468 165 W HN 0.769 nan 8.180 nan 0.000 0.584 166 K N 0.217 120.578 120.400 -0.066 0.000 2.107 166 K HA -0.255 4.063 4.320 -0.004 0.000 0.211 166 K C 0.483 176.981 176.600 -0.170 0.000 1.049 166 K CA 2.454 58.678 56.287 -0.106 0.000 0.927 166 K CB -0.125 32.355 32.500 -0.033 0.000 0.714 166 K HN 0.550 nan 8.250 nan 0.000 0.452 167 D N -2.043 118.269 120.400 -0.147 0.000 2.535 167 D HA 0.048 4.686 4.640 -0.004 0.000 0.229 167 D C -0.444 175.839 176.300 -0.029 0.000 1.238 167 D CA -0.474 53.472 54.000 -0.091 0.000 0.824 167 D CB -0.159 40.659 40.800 0.030 0.000 1.045 167 D HN 0.307 nan 8.370 nan 0.000 0.500 168 Y N -3.214 116.995 120.300 -0.152 0.000 2.641 168 Y HA 0.628 5.176 4.550 -0.004 0.000 0.333 168 Y C -1.982 173.847 175.900 -0.119 0.000 1.174 168 Y CA -2.455 55.561 58.100 -0.140 0.000 1.057 168 Y CB 0.264 38.732 38.460 0.013 0.000 1.322 168 Y HN -0.194 nan 8.280 nan 0.000 0.457 169 W N 2.837 124.407 121.300 0.450 0.000 2.496 169 W HA 0.734 5.392 4.660 -0.003 0.000 0.327 169 W C -0.702 176.087 176.519 0.449 0.000 1.086 169 W CA -0.921 56.653 57.345 0.383 0.000 1.222 169 W CB 1.606 31.225 29.460 0.265 0.000 1.304 169 W HN 0.402 nan 8.180 nan 0.000 0.547 170 I N 4.125 125.095 120.570 0.667 0.000 2.287 170 I HA 0.164 4.332 4.170 -0.004 0.000 0.290 170 I C -0.329 176.047 176.117 0.433 0.000 1.069 170 I CA -0.649 60.941 61.300 0.484 0.000 1.237 170 I CB -0.023 38.211 38.000 0.391 0.000 1.418 170 I HN 0.005 nan 8.210 nan 0.000 0.481 171 V N 6.775 126.931 119.914 0.403 0.000 2.472 171 V HA 0.402 4.519 4.120 -0.004 0.000 0.290 171 V C 0.315 176.642 176.094 0.388 0.000 1.037 171 V CA -0.749 61.752 62.300 0.335 0.000 0.908 171 V CB 1.770 33.742 31.823 0.250 0.000 0.985 171 V HN 0.688 nan 8.190 nan 0.000 0.454 172 R N 3.669 124.315 120.500 0.244 0.000 2.295 172 R HA 0.372 4.710 4.340 -0.004 0.000 0.324 172 R C -0.564 175.636 176.300 -0.167 0.000 0.968 172 R CA -0.440 55.640 56.100 -0.034 0.000 0.837 172 R CB 0.838 31.188 30.300 0.083 0.000 1.133 172 R HN 0.802 nan 8.270 nan 0.000 0.450 173 N N 0.823 119.348 118.700 -0.291 0.000 2.485 173 N HA 0.170 4.907 4.740 -0.004 0.000 0.280 173 N C -0.697 174.574 175.510 -0.398 0.000 1.205 173 N CA -0.382 52.407 53.050 -0.434 0.000 0.959 173 N CB 1.866 39.916 38.487 -0.728 0.000 1.206 173 N HN 0.638 nan 8.380 nan 0.000 0.545 174 S N 0.264 115.675 115.700 -0.482 0.000 2.457 174 S HA 0.289 4.756 4.470 -0.004 0.000 0.237 174 S C -0.414 174.082 174.600 -0.172 0.000 1.213 174 S CA -0.704 57.300 58.200 -0.327 0.000 1.218 174 S CB -0.502 62.460 63.200 -0.396 0.000 0.922 174 S HN 0.532 nan 8.310 nan 0.000 0.488 175 W N 1.874 123.022 121.300 -0.254 0.000 2.693 175 W HA 0.592 5.248 4.660 -0.005 0.000 0.415 175 W C 1.061 177.544 176.519 -0.061 0.000 0.932 175 W CA -0.572 56.641 57.345 -0.219 0.000 2.200 175 W CB -0.425 28.814 29.460 -0.368 0.000 1.188 175 W HN 0.750 nan 8.180 nan 0.000 0.665 176 G N 1.048 109.928 108.800 0.134 0.000 2.796 176 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.571 176 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.571 176 G C 0.711 175.676 174.900 0.109 0.000 1.370 176 G CA -0.422 44.759 45.100 0.134 0.000 0.856 176 G HN 0.242 nan 8.290 nan 0.000 0.538 177 R N -0.756 119.731 120.500 -0.022 0.000 2.276 177 R HA 0.132 4.469 4.340 -0.004 0.000 0.196 177 R C 1.307 177.421 176.300 -0.309 0.000 0.961 177 R CA 1.021 57.003 56.100 -0.196 0.000 1.024 177 R CB 0.103 30.182 30.300 -0.368 0.000 0.940 177 R HN 0.556 nan 8.270 nan 0.000 0.480 178 Y N -1.176 119.217 120.300 0.156 0.000 2.470 178 Y HA 0.044 4.591 4.550 -0.005 0.000 0.302 178 Y C 0.149 176.164 175.900 0.192 0.000 1.194 178 Y CA -0.468 57.711 58.100 0.131 0.000 1.271 178 Y CB -0.041 38.479 38.460 0.099 0.000 1.092 178 Y HN 0.126 nan 8.280 nan 0.000 0.513 179 W N 0.540 121.907 121.300 0.112 0.000 2.736 179 W HA 0.553 5.211 4.660 -0.003 0.000 0.335 179 W C 0.621 177.188 176.519 0.081 0.000 1.059 179 W CA -0.215 57.208 57.345 0.131 0.000 1.226 179 W CB 1.000 30.602 29.460 0.237 0.000 1.416 179 W HN 0.258 nan 8.180 nan 0.000 0.505 180 G N 3.330 111.566 108.800 -0.940 0.000 2.594 180 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.297 180 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.297 180 G C -0.219 174.499 174.900 -0.302 0.000 1.273 180 G CA 0.418 45.042 45.100 -0.793 0.000 0.974 180 G HN 0.703 nan 8.290 nan 0.000 0.552 181 E N 1.301 121.464 120.200 -0.062 0.000 1.964 181 E HA 0.321 4.668 4.350 -0.004 0.000 0.264 181 E C 0.224 176.884 176.600 0.099 0.000 1.120 181 E CA -0.116 56.283 56.400 -0.001 0.000 1.061 181 E CB 0.308 30.032 29.700 0.041 0.000 1.190 181 E HN 0.414 nan 8.360 nan 0.000 0.459 182 Q N 0.349 120.169 119.800 0.033 0.000 2.478 182 Q HA -0.255 4.082 4.340 -0.004 0.000 0.286 182 Q C 0.790 176.857 176.000 0.112 0.000 1.299 182 Q CA 1.134 56.959 55.803 0.037 0.000 0.826 182 Q CB -1.867 26.909 28.738 0.064 0.000 1.199 182 Q HN 1.014 nan 8.270 nan 0.000 0.451 183 G N -2.260 106.616 108.800 0.127 0.000 2.254 183 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.225 183 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.225 183 G C -0.179 174.732 174.900 0.020 0.000 1.003 183 G CA 0.143 45.285 45.100 0.070 0.000 0.622 183 G HN 0.276 nan 8.290 nan 0.000 0.507 184 Y N -0.044 120.384 120.300 0.213 0.000 2.519 184 Y HA 0.809 5.357 4.550 -0.004 0.000 0.324 184 Y C 0.500 176.520 175.900 0.200 0.000 1.214 184 Y CA -0.781 57.446 58.100 0.211 0.000 1.260 184 Y CB 1.574 40.114 38.460 0.134 0.000 1.311 184 Y HN 0.270 nan 8.280 nan 0.000 0.505 185 I N 1.239 121.990 120.570 0.301 0.000 2.571 185 I HA 0.432 4.599 4.170 -0.004 0.000 0.289 185 I C -1.262 174.863 176.117 0.012 0.000 1.115 185 I CA -0.827 60.441 61.300 -0.053 0.000 1.045 185 I CB 1.163 38.920 38.000 -0.405 0.000 1.238 185 I HN 0.598 nan 8.210 nan 0.000 0.424 186 R N 7.916 128.385 120.500 -0.051 0.000 2.205 186 R HA 0.479 4.816 4.340 -0.004 0.000 0.342 186 R C -0.918 175.414 176.300 0.055 0.000 1.058 186 R CA -0.291 55.778 56.100 -0.052 0.000 0.904 186 R CB 0.898 30.903 30.300 -0.490 0.000 1.089 186 R HN 0.570 nan 8.270 nan 0.000 0.471 187 M N 2.906 122.662 119.600 0.260 0.000 2.113 187 M HA 0.222 4.699 4.480 -0.004 0.000 0.352 187 M C 0.247 176.759 176.300 0.353 0.000 1.170 187 M CA -0.370 55.141 55.300 0.351 0.000 1.053 187 M CB 1.473 34.334 32.600 0.436 0.000 1.601 187 M HN 0.302 nan 8.290 nan 0.000 0.459 188 K N 2.806 123.354 120.400 0.247 0.000 2.542 188 K HA 0.027 4.345 4.320 -0.004 0.000 0.276 188 K C -0.510 176.171 176.600 0.134 0.000 0.963 188 K CA 0.609 56.997 56.287 0.167 0.000 0.975 188 K CB 0.638 33.196 32.500 0.096 0.000 0.901 188 K HN 0.619 nan 8.250 nan 0.000 0.506 189 R N 2.582 123.072 120.500 -0.016 0.000 2.215 189 R HA 0.138 4.476 4.340 -0.004 0.000 0.336 189 R C 0.356 176.668 176.300 0.019 0.000 0.996 189 R CA -0.395 55.657 56.100 -0.080 0.000 0.847 189 R CB 1.107 31.153 30.300 -0.424 0.000 1.127 189 R HN 0.513 nan 8.270 nan 0.000 0.465 190 V N 0.037 120.012 119.914 0.102 0.000 3.276 190 V HA 0.427 4.544 4.120 -0.004 0.000 0.319 190 V C 0.749 176.891 176.094 0.079 0.000 1.427 190 V CA 0.215 62.559 62.300 0.074 0.000 1.102 190 V CB -0.166 31.703 31.823 0.076 0.000 1.020 190 V HN 0.926 nan 8.190 nan 0.000 0.456 191 G N 0.364 109.228 108.800 0.106 0.000 2.749 191 G HA2 0.264 4.221 3.960 -0.004 0.000 0.242 191 G HA3 0.264 4.221 3.960 -0.004 0.000 0.242 191 G C 0.840 175.797 174.900 0.095 0.000 1.364 191 G CA 0.077 45.235 45.100 0.097 0.000 0.888 191 G HN 2.355 nan 8.290 nan 0.000 0.566 192 G N -2.174 106.671 108.800 0.075 0.000 2.566 192 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.280 192 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.280 192 G C 1.328 176.274 174.900 0.076 0.000 1.225 192 G CA 1.297 46.437 45.100 0.067 0.000 0.966 192 G HN 2.154 nan 8.290 nan 0.000 0.560 193 c N 2.940 121.581 118.600 0.069 0.000 2.613 193 c HA 0.579 5.146 4.570 -0.004 0.000 0.273 193 c C 1.699 175.834 174.090 0.076 0.000 1.304 193 c CA 0.851 57.216 56.329 0.061 0.000 1.702 193 c CB -1.698 40.840 42.510 0.048 0.000 1.792 193 c HN 2.393 nan 8.230 nan 0.000 0.588 194 G N 0.817 109.683 108.800 0.111 0.000 2.787 194 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.685 194 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.685 194 G C -0.612 174.376 174.900 0.146 0.000 1.437 194 G CA -0.745 44.453 45.100 0.162 0.000 0.872 194 G HN 0.302 nan 8.290 nan 0.000 0.566 195 L N 0.821 122.160 121.223 0.194 0.000 2.559 195 L HA 0.320 4.657 4.340 -0.004 0.000 0.282 195 L C 1.921 178.894 176.870 0.172 0.000 1.232 195 L CA 1.286 56.238 54.840 0.187 0.000 0.885 195 L CB -0.053 42.154 42.059 0.248 0.000 1.131 195 L HN 1.709 nan 8.230 nan 0.000 0.498 196 c N 2.998 121.687 118.600 0.149 0.000 4.167 196 c HA -0.163 4.404 4.570 -0.004 0.000 0.293 196 c C 1.525 175.643 174.090 0.046 0.000 1.489 196 c CA 0.579 56.964 56.329 0.093 0.000 2.041 196 c CB -2.938 39.617 42.510 0.076 0.000 1.287 196 c HN 1.721 nan 8.230 nan 0.000 0.791 197 G N -0.496 108.339 108.800 0.058 0.000 2.153 197 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.252 197 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.252 197 G C 0.605 175.512 174.900 0.011 0.000 0.994 197 G CA 0.506 45.625 45.100 0.032 0.000 0.698 197 G HN 1.017 nan 8.290 nan 0.000 0.521 198 I N -0.076 120.510 120.570 0.026 0.000 2.381 198 I HA -0.061 4.107 4.170 -0.004 0.000 0.255 198 I C 2.413 178.471 176.117 -0.098 0.000 1.140 198 I CA 2.217 63.501 61.300 -0.027 0.000 1.404 198 I CB 0.016 38.010 38.000 -0.009 0.000 1.075 198 I HN 0.442 nan 8.210 nan 0.000 0.433 199 A N -0.116 122.670 122.820 -0.058 0.000 2.379 199 A HA 0.145 4.462 4.320 -0.004 0.000 0.236 199 A C 2.016 179.542 177.584 -0.096 0.000 1.272 199 A CA -0.210 51.774 52.037 -0.089 0.000 0.886 199 A CB -0.337 18.658 19.000 -0.009 0.000 0.962 199 A HN 0.342 nan 8.150 nan 0.000 0.504 200 R N -1.386 119.056 120.500 -0.096 0.000 2.062 200 R HA 0.077 4.415 4.340 -0.004 0.000 0.229 200 R C -0.260 175.822 176.300 -0.364 0.000 1.128 200 R CA 0.931 56.938 56.100 -0.155 0.000 0.960 200 R CB -0.034 30.217 30.300 -0.081 0.000 0.855 200 R HN 0.357 nan 8.270 nan 0.000 0.432 201 L N 1.404 122.493 121.223 -0.223 0.000 2.480 201 L HA 0.397 4.734 4.340 -0.004 0.000 0.253 201 L C -2.775 174.060 176.870 -0.059 0.000 1.324 201 L CA -2.257 52.457 54.840 -0.210 0.000 0.916 201 L CB 1.601 43.663 42.059 0.004 0.000 1.160 201 L HN -0.138 nan 8.230 nan 0.000 0.503 202 P HA 0.562 nan 4.420 nan 0.000 0.287 202 P C -1.612 175.499 177.300 -0.315 0.000 1.270 202 P CA -0.395 62.592 63.100 -0.189 0.000 0.844 202 P CB 1.279 32.876 31.700 -0.171 0.000 1.068 203 Y N -0.015 120.274 120.300 -0.017 0.000 2.656 203 Y HA 0.522 5.070 4.550 -0.004 0.000 0.334 203 Y C -0.790 175.186 175.900 0.128 0.000 1.179 203 Y CA -0.507 57.621 58.100 0.047 0.000 1.050 203 Y CB 1.907 40.436 38.460 0.116 0.000 1.308 203 Y HN 0.399 nan 8.280 nan 0.000 0.456 204 Y N -0.196 120.194 120.300 0.150 0.000 2.519 204 Y HA 0.752 5.300 4.550 -0.004 0.000 0.336 204 Y C -3.425 172.337 175.900 -0.231 0.000 1.089 204 Y CA -2.869 55.210 58.100 -0.036 0.000 1.025 204 Y CB 1.501 39.934 38.460 -0.045 0.000 1.318 204 Y HN 0.196 nan 8.280 nan 0.000 0.452 205 P HA 0.265 nan 4.420 nan 0.000 0.274 205 P C -0.658 176.578 177.300 -0.107 0.000 1.246 205 P CA -0.104 62.752 63.100 -0.406 0.000 0.795 205 P CB 1.729 33.242 31.700 -0.312 0.000 1.006 206 T N -2.284 112.202 114.554 -0.113 0.000 2.893 206 T HA 0.619 4.966 4.350 -0.004 0.000 0.291 206 T C -0.816 173.857 174.700 -0.045 0.000 1.028 206 T CA -0.890 61.188 62.100 -0.036 0.000 0.995 206 T CB 1.995 70.834 68.868 -0.048 0.000 1.051 206 T HN 0.454 nan 8.240 nan 0.000 0.470 207 K N 1.267 121.650 120.400 -0.027 0.000 2.601 207 K HA 0.662 4.980 4.320 -0.004 0.000 0.249 207 K C -0.278 176.310 176.600 -0.020 0.000 0.966 207 K CA -0.713 55.557 56.287 -0.028 0.000 0.827 207 K CB 1.743 34.225 32.500 -0.031 0.000 1.178 207 K HN 0.951 nan 8.250 nan 0.000 0.437 208 A N 0.000 122.808 122.820 -0.020 0.000 2.254 208 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 208 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 208 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486