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 3b6p_1_B DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.927 174.900 0.045 0.000 0.946 9 G CA 0.000 45.110 45.100 0.017 0.000 0.502 10 H N 2.150 121.165 119.070 -0.092 0.000 2.006 10 H HA 0.250 4.804 4.556 -0.004 0.000 0.189 10 H C 0.535 175.786 175.328 -0.129 0.000 0.887 10 H CA 0.075 56.054 56.048 -0.115 0.000 0.958 10 H CB 0.578 30.244 29.762 -0.161 0.000 1.163 10 H HN 0.356 nan 8.280 nan 0.000 0.364 11 M N 3.223 122.797 119.600 -0.043 0.000 2.435 11 M HA 0.021 4.498 4.480 -0.004 0.000 0.338 11 M C 0.823 177.033 176.300 -0.149 0.000 1.628 11 M CA 0.376 55.618 55.300 -0.096 0.000 1.215 11 M CB 1.003 33.556 32.600 -0.077 0.000 1.905 11 M HN 0.331 nan 8.290 nan 0.000 0.457 12 Q N 1.167 120.853 119.800 -0.191 0.000 2.331 12 Q HA 0.101 4.439 4.340 -0.004 0.000 0.203 12 Q C 0.048 175.791 176.000 -0.428 0.000 0.944 12 Q CA 0.837 56.444 55.803 -0.326 0.000 0.892 12 Q CB 0.362 28.971 28.738 -0.216 0.000 0.983 12 Q HN 0.597 nan 8.270 nan 0.000 0.482 13 T N 0.958 115.389 114.554 -0.205 0.000 2.921 13 T HA 0.531 4.879 4.350 -0.004 0.000 0.297 13 T C -0.669 173.977 174.700 -0.090 0.000 1.013 13 T CA -0.463 61.560 62.100 -0.129 0.000 0.990 13 T CB 1.398 70.231 68.868 -0.058 0.000 1.023 13 T HN -0.042 nan 8.240 nan 0.000 0.447 14 L N 4.203 125.366 121.223 -0.100 0.000 2.287 14 L HA 0.589 4.927 4.340 -0.004 0.000 0.287 14 L C -0.462 176.267 176.870 -0.235 0.000 1.022 14 L CA -0.826 53.888 54.840 -0.210 0.000 0.814 14 L CB 1.319 43.178 42.059 -0.334 0.000 1.217 14 L HN 0.536 nan 8.230 nan 0.000 0.420 15 I N 3.661 124.120 120.570 -0.184 0.000 2.330 15 I HA 0.241 4.408 4.170 -0.004 0.000 0.286 15 I C -0.518 175.558 176.117 -0.068 0.000 1.025 15 I CA -0.418 60.864 61.300 -0.029 0.000 1.197 15 I CB 0.833 38.894 38.000 0.102 0.000 1.358 15 I HN 0.355 nan 8.210 nan 0.000 0.467 16 F N 6.857 126.911 119.950 0.172 0.000 2.472 16 F HA 0.262 4.787 4.527 -0.004 0.000 0.364 16 F C 0.197 176.091 175.800 0.158 0.000 1.090 16 F CA -0.116 57.986 58.000 0.169 0.000 1.188 16 F CB 0.542 39.628 39.000 0.143 0.000 1.105 16 F HN 0.292 nan 8.300 nan 0.000 0.536 17 L N 3.812 125.224 121.223 0.315 0.000 2.362 17 L HA 0.607 4.945 4.340 -0.004 0.000 0.271 17 L C -1.609 175.381 176.870 0.199 0.000 1.002 17 L CA -0.392 54.590 54.840 0.237 0.000 0.818 17 L CB 1.870 44.085 42.059 0.260 0.000 1.298 17 L HN 0.658 nan 8.230 nan 0.000 0.420 18 D N 3.428 123.921 120.400 0.155 0.000 2.947 18 D HA 0.528 5.166 4.640 -0.004 0.000 0.224 18 D C -1.528 174.851 176.300 0.131 0.000 1.230 18 D CA -0.280 53.800 54.000 0.133 0.000 0.871 18 D CB 1.847 42.711 40.800 0.107 0.000 1.671 18 D HN 0.471 nan 8.370 nan 0.000 0.507 19 L N 2.455 123.773 121.223 0.159 0.000 2.334 19 L HA 0.576 4.914 4.340 -0.004 0.000 0.276 19 L C -0.010 176.975 176.870 0.192 0.000 1.014 19 L CA -0.982 53.963 54.840 0.175 0.000 0.815 19 L CB 1.732 43.907 42.059 0.192 0.000 1.268 19 L HN 0.314 nan 8.230 nan 0.000 0.428 20 E N 1.821 122.116 120.200 0.157 0.000 2.202 20 E HA 0.808 5.155 4.350 -0.004 0.000 0.272 20 E C -0.734 175.963 176.600 0.162 0.000 0.951 20 E CA -0.468 56.022 56.400 0.150 0.000 0.813 20 E CB 2.467 32.230 29.700 0.104 0.000 1.151 20 E HN 0.674 nan 8.360 nan 0.000 0.398 21 A N 0.251 123.173 122.820 0.170 0.000 2.567 21 A HA 0.489 4.807 4.320 -0.004 0.000 0.289 21 A C 0.753 178.408 177.584 0.117 0.000 1.177 21 A CA -0.030 52.102 52.037 0.158 0.000 0.694 21 A CB 0.626 19.755 19.000 0.215 0.000 1.292 21 A HN 0.556 nan 8.150 nan 0.000 0.425 22 T N -2.530 112.081 114.554 0.096 0.000 2.962 22 T HA 0.426 4.774 4.350 -0.004 0.000 0.270 22 T C 1.005 175.740 174.700 0.058 0.000 1.088 22 T CA 1.543 63.681 62.100 0.064 0.000 1.127 22 T CB -0.235 68.662 68.868 0.049 0.000 0.883 22 T HN 2.193 nan 8.240 nan 0.000 0.493 23 G N 0.091 108.946 108.800 0.092 0.000 2.364 23 G HA2 0.484 4.442 3.960 -0.004 0.000 0.286 23 G HA3 0.484 4.442 3.960 -0.004 0.000 0.286 23 G C -1.759 173.235 174.900 0.157 0.000 1.241 23 G CA -1.050 44.099 45.100 0.081 0.000 0.887 23 G HN 0.309 nan 8.290 nan 0.000 0.484 24 L N 1.031 122.324 121.223 0.116 0.000 2.416 24 L HA 0.383 4.721 4.340 -0.004 0.000 0.262 24 L C -1.300 175.674 176.870 0.174 0.000 1.093 24 L CA -1.835 53.112 54.840 0.178 0.000 0.801 24 L CB 1.950 44.051 42.059 0.071 0.000 1.191 24 L HN 0.299 nan 8.230 nan 0.000 0.459 25 P HA -0.213 nan 4.420 nan 0.000 0.217 25 P C 1.491 178.812 177.300 0.035 0.000 1.148 25 P CA 1.540 64.717 63.100 0.129 0.000 0.834 25 P CB 0.094 31.884 31.700 0.149 0.000 0.783 26 S N -1.019 114.695 115.700 0.025 0.000 2.447 26 S HA -0.099 4.369 4.470 -0.004 0.000 0.233 26 S C 1.855 176.420 174.600 -0.059 0.000 1.006 26 S CA 1.275 59.466 58.200 -0.016 0.000 0.957 26 S CB -1.376 61.821 63.200 -0.004 0.000 0.773 26 S HN 0.264 nan 8.310 nan 0.000 0.507 27 S N 0.859 116.526 115.700 -0.055 0.000 2.593 27 S HA 0.262 4.730 4.470 -0.004 0.000 0.217 27 S C 0.442 174.938 174.600 -0.174 0.000 0.966 27 S CA -0.478 57.673 58.200 -0.083 0.000 0.914 27 S CB -0.667 62.511 63.200 -0.037 0.000 0.776 27 S HN 0.535 nan 8.310 nan 0.000 0.523 28 R N 0.896 121.225 120.500 -0.285 0.000 2.992 28 R HA -0.090 4.248 4.340 -0.004 0.000 0.263 28 R C -2.801 173.300 176.300 -0.332 0.000 0.902 28 R CA 0.498 56.187 56.100 -0.685 0.000 0.667 28 R CB -1.796 27.903 30.300 -1.002 0.000 1.504 28 R HN 0.470 nan 8.270 nan 0.000 0.489 29 P HA 0.127 nan 4.420 nan 0.000 0.276 29 P C -0.540 176.835 177.300 0.126 0.000 1.244 29 P CA -0.053 63.081 63.100 0.058 0.000 0.801 29 P CB 0.882 32.641 31.700 0.099 0.000 1.006 30 E N -0.082 120.171 120.200 0.089 0.000 2.238 30 E HA 0.337 4.685 4.350 -0.004 0.000 0.267 30 E C -0.667 175.976 176.600 0.072 0.000 0.887 30 E CA -1.247 55.197 56.400 0.073 0.000 0.769 30 E CB 2.019 31.764 29.700 0.075 0.000 1.187 30 E HN 0.118 nan 8.360 nan 0.000 0.416 31 V N 2.569 122.518 119.914 0.059 0.000 2.540 31 V HA -0.051 4.067 4.120 -0.004 0.000 0.297 31 V C 1.321 177.502 176.094 0.144 0.000 1.024 31 V CA 1.001 63.371 62.300 0.117 0.000 1.105 31 V CB 0.666 32.587 31.823 0.163 0.000 0.938 31 V HN 0.961 nan 8.190 nan 0.000 0.482 32 T N 0.626 115.254 114.554 0.124 0.000 2.990 32 T HA 0.284 4.632 4.350 -0.004 0.000 0.249 32 T C 0.332 175.085 174.700 0.089 0.000 1.039 32 T CA 0.002 62.162 62.100 0.100 0.000 1.036 32 T CB 0.510 69.426 68.868 0.080 0.000 0.994 32 T HN 0.642 nan 8.240 nan 0.000 0.489 33 E N 0.493 120.753 120.200 0.100 0.000 2.363 33 E HA 0.503 4.850 4.350 -0.004 0.000 0.281 33 E C -2.142 174.512 176.600 0.090 0.000 0.953 33 E CA -1.032 55.414 56.400 0.077 0.000 0.778 33 E CB 2.003 31.740 29.700 0.061 0.000 1.220 33 E HN 0.304 nan 8.360 nan 0.000 0.431 34 L N 1.004 122.264 121.223 0.062 0.000 2.409 34 L HA 0.852 5.190 4.340 -0.004 0.000 0.262 34 L C -1.351 175.528 176.870 0.015 0.000 0.992 34 L CA -0.862 54.014 54.840 0.061 0.000 0.817 34 L CB 1.680 43.785 42.059 0.076 0.000 1.350 34 L HN 0.558 nan 8.230 nan 0.000 0.411 35 C N 3.322 122.639 119.300 0.028 0.000 2.481 35 C HA 0.849 5.307 4.460 -0.004 0.000 0.324 35 C C -1.141 173.865 174.990 0.026 0.000 1.170 35 C CA -0.336 58.685 59.018 0.005 0.000 1.361 35 C CB 0.860 28.618 27.740 0.029 0.000 1.977 35 C HN 0.841 nan 8.230 nan 0.000 0.459 36 L N 5.671 126.868 121.223 -0.044 0.000 2.313 36 L HA 0.682 5.019 4.340 -0.004 0.000 0.283 36 L C -0.422 176.536 176.870 0.146 0.000 1.013 36 L CA -0.191 54.667 54.840 0.030 0.000 0.816 36 L CB 1.619 43.608 42.059 -0.115 0.000 1.236 36 L HN 0.612 nan 8.230 nan 0.000 0.419 37 L N 3.814 125.202 121.223 0.275 0.000 2.353 37 L HA 0.762 5.100 4.340 -0.004 0.000 0.270 37 L C -0.171 176.932 176.870 0.388 0.000 1.003 37 L CA -0.215 54.825 54.840 0.333 0.000 0.862 37 L CB 1.132 43.375 42.059 0.308 0.000 1.221 37 L HN 0.672 nan 8.230 nan 0.000 0.430 38 A N 4.826 127.859 122.820 0.355 0.000 2.309 38 A HA 0.700 5.018 4.320 -0.004 0.000 0.290 38 A C -0.796 176.908 177.584 0.200 0.000 1.206 38 A CA -0.328 51.843 52.037 0.223 0.000 0.850 38 A CB 0.507 19.556 19.000 0.082 0.000 1.118 38 A HN 0.459 nan 8.150 nan 0.000 0.523 39 V N 4.296 124.329 119.914 0.199 0.000 2.577 39 V HA 0.221 4.339 4.120 -0.004 0.000 0.303 39 V C 0.103 176.292 176.094 0.157 0.000 1.042 39 V CA -0.735 61.696 62.300 0.219 0.000 0.872 39 V CB 1.512 33.548 31.823 0.356 0.000 0.998 39 V HN 0.998 nan 8.190 nan 0.000 0.423 40 H N 4.885 123.996 119.070 0.069 0.000 2.790 40 H HA 0.126 4.680 4.556 -0.004 0.000 0.358 40 H C 1.456 176.818 175.328 0.058 0.000 1.103 40 H CA 0.411 56.484 56.048 0.042 0.000 1.426 40 H CB 1.145 30.921 29.762 0.023 0.000 1.424 40 H HN 0.784 nan 8.280 nan 0.000 0.599 41 R N 3.632 123.982 120.500 -0.250 0.000 2.159 41 R HA -0.124 4.214 4.340 -0.004 0.000 0.237 41 R C 1.704 178.067 176.300 0.104 0.000 1.131 41 R CA 1.304 57.367 56.100 -0.061 0.000 0.982 41 R CB -0.088 30.123 30.300 -0.148 0.000 0.868 41 R HN 0.546 nan 8.270 nan 0.000 0.453 42 R N 0.637 121.315 120.500 0.297 0.000 2.092 42 R HA 0.020 4.358 4.340 -0.004 0.000 0.231 42 R C 2.478 178.869 176.300 0.150 0.000 1.119 42 R CA 1.310 57.545 56.100 0.226 0.000 0.970 42 R CB -0.297 30.142 30.300 0.233 0.000 0.864 42 R HN 0.366 nan 8.270 nan 0.000 0.440 43 A N 0.967 123.890 122.820 0.172 0.000 1.969 43 A HA -0.106 4.212 4.320 -0.004 0.000 0.218 43 A C 2.091 179.744 177.584 0.115 0.000 1.169 43 A CA 1.070 53.181 52.037 0.123 0.000 0.635 43 A CB -0.349 18.732 19.000 0.134 0.000 0.810 43 A HN 0.165 nan 8.150 nan 0.000 0.445 44 L N -0.886 120.418 121.223 0.135 0.000 2.072 44 L HA -0.145 4.192 4.340 -0.004 0.000 0.205 44 L C 2.475 179.401 176.870 0.094 0.000 1.079 44 L CA 1.457 56.376 54.840 0.131 0.000 0.752 44 L CB -0.412 41.746 42.059 0.165 0.000 0.906 44 L HN 0.415 nan 8.230 nan 0.000 0.436 45 E N -0.210 120.040 120.200 0.084 0.000 2.204 45 E HA -0.165 4.183 4.350 -0.004 0.000 0.194 45 E C 1.571 178.200 176.600 0.047 0.000 0.989 45 E CA 0.647 57.082 56.400 0.059 0.000 0.824 45 E CB -0.042 29.692 29.700 0.057 0.000 0.756 45 E HN 0.406 nan 8.360 nan 0.000 0.477 46 N N 0.442 119.174 118.700 0.054 0.000 2.512 46 N HA -0.044 4.694 4.740 -0.004 0.000 0.183 46 N C -0.059 175.471 175.510 0.033 0.000 1.073 46 N CA 0.584 53.657 53.050 0.039 0.000 0.911 46 N CB 0.057 38.568 38.487 0.040 0.000 0.964 46 N HN 0.020 nan 8.380 nan 0.000 0.447 47 T N 0.740 115.319 114.554 0.041 0.000 2.870 47 T HA 0.171 4.518 4.350 -0.004 0.000 0.300 47 T C 0.493 175.207 174.700 0.023 0.000 0.989 47 T CA -0.187 61.934 62.100 0.034 0.000 1.139 47 T CB 0.951 69.849 68.868 0.049 0.000 0.920 47 T HN -0.072 nan 8.240 nan 0.000 0.537 48 S N 2.735 118.444 115.700 0.014 0.000 2.549 48 S HA 0.239 4.706 4.470 -0.004 0.000 0.279 48 S C 0.999 175.600 174.600 0.002 0.000 1.321 48 S CA -0.832 57.371 58.200 0.004 0.000 1.054 48 S CB -0.153 63.046 63.200 -0.002 0.000 0.899 48 S HN 0.657 nan 8.310 nan 0.000 0.497 49 I N 0.929 121.488 120.570 -0.018 0.000 2.742 49 I HA 0.072 4.239 4.170 -0.004 0.000 0.287 49 I C 0.345 176.449 176.117 -0.022 0.000 1.186 49 I CA -0.135 61.139 61.300 -0.044 0.000 1.417 49 I CB -0.147 37.809 38.000 -0.074 0.000 1.377 49 I HN 0.288 nan 8.210 nan 0.000 0.556 50 S N 6.204 121.913 115.700 0.015 0.000 2.752 50 S HA -0.004 4.464 4.470 -0.004 0.000 0.329 50 S C 0.090 174.701 174.600 0.018 0.000 1.204 50 S CA -0.076 58.177 58.200 0.089 0.000 1.252 50 S CB -0.462 62.919 63.200 0.303 0.000 1.053 50 S HN 0.649 nan 8.310 nan 0.000 0.533 51 Q N 1.468 121.246 119.800 -0.036 0.000 2.274 51 Q HA 0.669 5.007 4.340 -0.004 0.000 0.260 51 Q C 0.391 176.279 176.000 -0.186 0.000 0.974 51 Q CA -0.513 55.221 55.803 -0.115 0.000 0.876 51 Q CB 2.046 30.733 28.738 -0.086 0.000 1.297 51 Q HN 0.877 nan 8.270 nan 0.000 0.446 52 G N 1.492 110.067 108.800 -0.375 0.000 2.459 52 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.685 52 G HA3 -0.072 3.886 3.960 -0.004 0.000 0.685 52 G C -1.557 172.934 174.900 -0.681 0.000 1.303 52 G CA -1.015 43.832 45.100 -0.422 0.000 0.907 52 G HN 0.652 nan 8.290 nan 0.000 0.632 53 H N 1.293 120.252 119.070 -0.186 0.000 3.036 53 H HA 0.390 4.944 4.556 -0.004 0.000 0.295 53 H C -1.969 173.013 175.328 -0.577 0.000 1.124 53 H CA -0.755 55.107 56.048 -0.309 0.000 1.507 53 H CB 1.485 31.141 29.762 -0.176 0.000 1.591 53 H HN 0.654 nan 8.280 nan 0.000 0.510 54 P HA 0.265 nan 4.420 nan 0.000 0.279 54 P C -2.749 174.343 177.300 -0.347 0.000 1.252 54 P CA -1.579 61.092 63.100 -0.715 0.000 0.811 54 P CB 1.121 32.097 31.700 -1.206 0.000 1.035 55 P HA 0.231 nan 4.420 nan 0.000 0.274 55 P C -2.430 174.883 177.300 0.021 0.000 1.231 55 P CA -1.523 61.544 63.100 -0.054 0.000 0.790 55 P CB -0.617 31.122 31.700 0.066 0.000 0.951 56 P HA 0.022 nan 4.420 nan 0.000 0.272 56 P C -0.216 176.974 177.300 -0.184 0.000 1.223 56 P CA -0.048 63.005 63.100 -0.078 0.000 0.784 56 P CB 0.344 32.000 31.700 -0.074 0.000 0.923 57 V N 4.418 124.130 119.914 -0.337 0.000 2.458 57 V HA 0.014 4.131 4.120 -0.004 0.000 0.287 57 V C -1.661 174.227 176.094 -0.343 0.000 1.009 57 V CA -0.694 61.232 62.300 -0.624 0.000 1.091 57 V CB -0.806 30.761 31.823 -0.427 0.000 0.960 57 V HN 0.595 nan 8.190 nan 0.000 0.476 58 P HA 0.094 nan 4.420 nan 0.000 0.266 58 P C -0.025 177.218 177.300 -0.095 0.000 1.195 58 P CA -0.193 62.831 63.100 -0.127 0.000 0.768 58 P CB 0.392 32.060 31.700 -0.054 0.000 0.838 59 R N 4.102 124.569 120.500 -0.055 0.000 2.401 59 R HA 0.192 4.529 4.340 -0.004 0.000 0.299 59 R C -2.142 174.144 176.300 -0.024 0.000 1.064 59 R CA -1.484 54.594 56.100 -0.037 0.000 1.000 59 R CB -0.203 30.082 30.300 -0.024 0.000 0.973 59 R HN 0.351 nan 8.270 nan 0.000 0.438 60 P HA 0.100 nan 4.420 nan 0.000 0.269 60 P C -2.440 174.866 177.300 0.010 0.000 1.209 60 P CA -0.945 62.148 63.100 -0.012 0.000 0.776 60 P CB 0.133 31.825 31.700 -0.014 0.000 0.876 61 P HA 0.082 nan 4.420 nan 0.000 0.267 61 P C 0.838 178.161 177.300 0.038 0.000 1.200 61 P CA -0.138 62.988 63.100 0.043 0.000 0.772 61 P CB 0.588 32.331 31.700 0.072 0.000 0.855 62 R N 2.837 123.355 120.500 0.031 0.000 2.073 62 R HA -0.039 4.298 4.340 -0.004 0.000 0.234 62 R C 0.054 176.373 176.300 0.031 0.000 1.134 62 R CA 1.435 57.550 56.100 0.025 0.000 0.952 62 R CB -0.965 29.344 30.300 0.016 0.000 0.850 62 R HN 0.313 nan 8.270 nan 0.000 0.433 63 V N 1.773 121.708 119.914 0.034 0.000 2.387 63 V HA 0.283 4.401 4.120 -0.004 0.000 0.260 63 V C -0.501 175.630 176.094 0.061 0.000 1.054 63 V CA -0.248 62.074 62.300 0.036 0.000 0.967 63 V CB 0.894 32.728 31.823 0.018 0.000 1.036 63 V HN -0.008 nan 8.190 nan 0.000 0.481 64 V N 4.009 123.962 119.914 0.065 0.000 2.851 64 V HA 0.446 4.564 4.120 -0.004 0.000 0.307 64 V C -1.137 175.018 176.094 0.101 0.000 1.129 64 V CA -0.776 61.581 62.300 0.095 0.000 0.932 64 V CB 2.641 34.524 31.823 0.099 0.000 1.024 64 V HN 0.762 nan 8.190 nan 0.000 0.426 65 D N 3.657 124.133 120.400 0.127 0.000 2.233 65 D HA 0.523 5.161 4.640 -0.004 0.000 0.240 65 D C -0.381 176.137 176.300 0.364 0.000 1.074 65 D CA -0.157 53.952 54.000 0.181 0.000 0.838 65 D CB 1.870 42.663 40.800 -0.011 0.000 1.124 65 D HN 0.467 nan 8.370 nan 0.000 0.475 66 K N 2.203 122.806 120.400 0.338 0.000 2.378 66 K HA 0.636 4.954 4.320 -0.004 0.000 0.252 66 K C -1.776 174.881 176.600 0.094 0.000 0.931 66 K CA -0.877 55.546 56.287 0.228 0.000 0.794 66 K CB 1.445 34.020 32.500 0.125 0.000 1.181 66 K HN 0.241 nan 8.250 nan 0.000 0.425 67 L N 2.599 123.726 121.223 -0.160 0.000 2.441 67 L HA 0.494 4.831 4.340 -0.004 0.000 0.270 67 L C -1.602 175.153 176.870 -0.193 0.000 0.973 67 L CA 0.076 54.731 54.840 -0.309 0.000 0.842 67 L CB 2.054 43.620 42.059 -0.822 0.000 1.239 67 L HN 0.579 nan 8.230 nan 0.000 0.406 68 S N 5.709 121.344 115.700 -0.108 0.000 2.605 68 S HA 0.843 5.311 4.470 -0.004 0.000 0.308 68 S C -1.209 173.356 174.600 -0.059 0.000 1.113 68 S CA -0.449 57.713 58.200 -0.064 0.000 1.049 68 S CB 0.534 63.718 63.200 -0.027 0.000 1.001 68 S HN 0.596 nan 8.310 nan 0.000 0.480 69 L N 3.736 124.926 121.223 -0.054 0.000 2.408 69 L HA 0.602 4.939 4.340 -0.004 0.000 0.268 69 L C -0.823 176.036 176.870 -0.018 0.000 0.986 69 L CA -0.810 54.001 54.840 -0.048 0.000 0.820 69 L CB 2.077 44.086 42.059 -0.083 0.000 1.303 69 L HN 0.569 nan 8.230 nan 0.000 0.411 70 C N 3.620 122.914 119.300 -0.010 0.000 2.330 70 C HA 0.644 5.102 4.460 -0.004 0.000 0.344 70 C C 0.186 175.183 174.990 0.012 0.000 1.273 70 C CA -0.508 58.516 59.018 0.010 0.000 1.879 70 C CB 0.077 27.824 27.740 0.011 0.000 2.376 70 C HN 0.494 nan 8.230 nan 0.000 0.534 71 I N 2.789 123.381 120.570 0.037 0.000 2.465 71 I HA 0.472 4.640 4.170 -0.004 0.000 0.291 71 I C 0.405 176.560 176.117 0.064 0.000 1.014 71 I CA -0.247 61.084 61.300 0.052 0.000 1.093 71 I CB 1.416 39.477 38.000 0.102 0.000 1.267 71 I HN 0.710 nan 8.210 nan 0.000 0.431 72 A N 8.500 131.353 122.820 0.055 0.000 2.404 72 A HA 0.570 4.888 4.320 -0.004 0.000 0.273 72 A C -2.370 175.258 177.584 0.073 0.000 1.144 72 A CA -1.108 50.961 52.037 0.054 0.000 0.806 72 A CB -0.460 18.564 19.000 0.040 0.000 1.080 72 A HN 0.392 nan 8.150 nan 0.000 0.509 73 P HA 0.259 nan 4.420 nan 0.000 0.278 73 P C 0.819 178.154 177.300 0.058 0.000 1.266 73 P CA -0.080 63.063 63.100 0.072 0.000 0.807 73 P CB 1.179 32.918 31.700 0.064 0.000 1.094 74 G N 0.219 109.053 108.800 0.057 0.000 2.777 74 G HA2 0.014 3.972 3.960 -0.004 0.000 0.211 74 G HA3 0.014 3.972 3.960 -0.004 0.000 0.211 74 G C 0.429 175.350 174.900 0.034 0.000 1.149 74 G CA 0.085 45.212 45.100 0.045 0.000 0.785 74 G HN 0.611 nan 8.290 nan 0.000 0.536 75 K N -0.737 119.682 120.400 0.033 0.000 2.443 75 K HA 0.786 5.104 4.320 -0.004 0.000 0.251 75 K C -0.766 175.847 176.600 0.022 0.000 0.972 75 K CA -0.864 55.435 56.287 0.021 0.000 0.833 75 K CB 2.082 34.588 32.500 0.011 0.000 1.317 75 K HN -0.066 nan 8.250 nan 0.000 0.441 76 A N 1.221 124.049 122.820 0.014 0.000 2.386 76 A HA 0.335 4.652 4.320 -0.004 0.000 0.248 76 A C -0.046 177.547 177.584 0.014 0.000 1.082 76 A CA -0.646 51.399 52.037 0.014 0.000 0.789 76 A CB 0.052 19.057 19.000 0.008 0.000 1.025 76 A HN 0.803 nan 8.150 nan 0.000 0.490 77 C N 1.774 121.084 119.300 0.017 0.000 2.652 77 C HA 0.455 4.913 4.460 -0.004 0.000 0.412 77 C C 1.493 176.487 174.990 0.007 0.000 1.294 77 C CA -0.134 58.894 59.018 0.017 0.000 2.127 77 C CB -0.152 27.600 27.740 0.019 0.000 2.691 77 C HN 0.969 nan 8.230 nan 0.000 0.615 78 S N 2.642 118.345 115.700 0.005 0.000 2.585 78 S HA 0.171 4.639 4.470 -0.004 0.000 0.273 78 S C -1.805 172.789 174.600 -0.009 0.000 1.339 78 S CA -0.666 57.532 58.200 -0.004 0.000 1.028 78 S CB 0.468 63.664 63.200 -0.006 0.000 0.906 78 S HN 0.594 nan 8.310 nan 0.000 0.528 79 P HA -0.056 nan 4.420 nan 0.000 0.216 79 P C 1.698 178.984 177.300 -0.023 0.000 1.154 79 P CA 1.793 64.885 63.100 -0.015 0.000 0.865 79 P CB -0.446 31.245 31.700 -0.014 0.000 0.789 80 G N -0.413 108.368 108.800 -0.031 0.000 2.408 80 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.217 80 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.217 80 G C 1.626 176.487 174.900 -0.064 0.000 1.150 80 G CA 0.844 45.915 45.100 -0.049 0.000 0.776 80 G HN 0.343 nan 8.290 nan 0.000 0.542 81 A N 0.743 123.536 122.820 -0.045 0.000 1.897 81 A HA 0.084 4.402 4.320 -0.004 0.000 0.215 81 A C 2.675 180.242 177.584 -0.029 0.000 1.181 81 A CA 2.072 54.084 52.037 -0.041 0.000 0.620 81 A CB -0.527 18.468 19.000 -0.008 0.000 0.821 81 A HN 0.279 nan 8.150 nan 0.000 0.443 82 S N -0.704 114.987 115.700 -0.016 0.000 2.382 82 S HA -0.156 4.312 4.470 -0.004 0.000 0.228 82 S C 1.899 176.491 174.600 -0.014 0.000 1.027 82 S CA 1.411 59.607 58.200 -0.008 0.000 0.991 82 S CB -0.197 63.001 63.200 -0.003 0.000 0.823 82 S HN 0.725 nan 8.310 nan 0.000 0.469 83 E N 0.772 120.956 120.200 -0.027 0.000 2.106 83 E HA -0.120 4.228 4.350 -0.004 0.000 0.192 83 E C 1.980 178.560 176.600 -0.032 0.000 0.984 83 E CA 1.261 57.644 56.400 -0.028 0.000 0.806 83 E CB -0.094 29.585 29.700 -0.034 0.000 0.750 83 E HN 0.741 nan 8.360 nan 0.000 0.458 84 I N -1.871 118.659 120.570 -0.066 0.000 2.585 84 I HA -0.018 4.150 4.170 -0.004 0.000 0.254 84 I C 2.431 178.554 176.117 0.009 0.000 1.129 84 I CA 1.188 62.437 61.300 -0.085 0.000 1.455 84 I CB -0.460 37.328 38.000 -0.352 0.000 1.111 84 I HN -0.035 nan 8.210 nan 0.000 0.433 85 T N -1.576 112.981 114.554 0.005 0.000 2.978 85 T HA 0.260 4.608 4.350 -0.004 0.000 0.262 85 T C 1.782 176.503 174.700 0.035 0.000 1.063 85 T CA 0.672 62.799 62.100 0.045 0.000 1.140 85 T CB -0.433 68.459 68.868 0.039 0.000 0.886 85 T HN 0.788 nan 8.240 nan 0.000 0.470 86 G N 1.247 110.059 108.800 0.020 0.000 2.147 86 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.244 86 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.244 86 G C -0.173 174.737 174.900 0.017 0.000 1.005 86 G CA 0.353 45.463 45.100 0.016 0.000 0.713 86 G HN 0.668 nan 8.290 nan 0.000 0.515 87 L N 0.370 121.604 121.223 0.019 0.000 2.341 87 L HA 0.854 5.192 4.340 -0.004 0.000 0.267 87 L C 0.417 177.299 176.870 0.019 0.000 1.009 87 L CA -0.423 54.430 54.840 0.022 0.000 0.819 87 L CB 2.393 44.471 42.059 0.031 0.000 1.323 87 L HN 0.468 nan 8.230 nan 0.000 0.425 88 S N -0.464 115.248 115.700 0.019 0.000 2.579 88 S HA 0.343 4.810 4.470 -0.004 0.000 0.272 88 S C 0.169 174.781 174.600 0.021 0.000 1.141 88 S CA -0.913 57.297 58.200 0.018 0.000 0.843 88 S CB 2.189 65.396 63.200 0.012 0.000 1.122 88 S HN 0.678 nan 8.310 nan 0.000 0.468 89 K N 0.822 121.235 120.400 0.021 0.000 2.032 89 K HA -0.119 4.199 4.320 -0.004 0.000 0.209 89 K C 2.158 178.769 176.600 0.019 0.000 1.048 89 K CA 1.783 58.084 56.287 0.023 0.000 0.927 89 K CB -0.845 31.669 32.500 0.022 0.000 0.712 89 K HN 0.760 nan 8.250 nan 0.000 0.441 90 A N 0.904 123.733 122.820 0.015 0.000 1.902 90 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 90 A C 2.000 179.591 177.584 0.012 0.000 1.181 90 A CA 1.990 54.034 52.037 0.013 0.000 0.623 90 A CB -0.586 18.420 19.000 0.010 0.000 0.818 90 A HN 0.493 nan 8.150 nan 0.000 0.443 91 E N -0.059 120.148 120.200 0.012 0.000 2.152 91 E HA -0.050 4.298 4.350 -0.004 0.000 0.192 91 E C 1.797 178.405 176.600 0.013 0.000 0.983 91 E CA 0.880 57.287 56.400 0.011 0.000 0.818 91 E CB -0.337 29.369 29.700 0.011 0.000 0.758 91 E HN 0.604 nan 8.360 nan 0.000 0.467 92 L N 0.147 121.380 121.223 0.017 0.000 2.093 92 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 92 L C 2.363 179.243 176.870 0.017 0.000 1.085 92 L CA 1.304 56.155 54.840 0.019 0.000 0.755 92 L CB -0.286 41.788 42.059 0.026 0.000 0.904 92 L HN 0.149 nan 8.230 nan 0.000 0.435 93 E N -0.545 119.666 120.200 0.017 0.000 2.047 93 E HA -0.220 4.128 4.350 -0.004 0.000 0.191 93 E C 2.247 178.854 176.600 0.012 0.000 0.987 93 E CA 1.255 57.664 56.400 0.015 0.000 0.799 93 E CB -0.147 29.562 29.700 0.016 0.000 0.752 93 E HN 0.195 nan 8.360 nan 0.000 0.449 94 V N 1.136 121.056 119.914 0.010 0.000 2.759 94 V HA -0.206 3.912 4.120 -0.004 0.000 0.256 94 V C 1.332 177.430 176.094 0.007 0.000 1.080 94 V CA 1.624 63.929 62.300 0.008 0.000 1.101 94 V CB -0.164 31.664 31.823 0.007 0.000 0.698 94 V HN 0.253 nan 8.190 nan 0.000 0.477 95 Q N -0.283 119.521 119.800 0.008 0.000 2.222 95 Q HA 0.271 4.608 4.340 -0.004 0.000 0.206 95 Q C 1.285 177.289 176.000 0.006 0.000 0.877 95 Q CA 0.463 56.270 55.803 0.006 0.000 0.958 95 Q CB 0.444 29.186 28.738 0.006 0.000 1.075 95 Q HN 0.709 nan 8.270 nan 0.000 0.483 96 G N 2.061 110.865 108.800 0.007 0.000 2.273 96 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.280 96 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.280 96 G C -0.119 174.784 174.900 0.005 0.000 1.047 96 G CA -0.094 45.010 45.100 0.006 0.000 0.869 96 G HN 0.087 nan 8.290 nan 0.000 0.502 97 R N -0.017 120.488 120.500 0.008 0.000 2.490 97 R HA 0.374 4.712 4.340 -0.004 0.000 0.280 97 R C 0.901 177.207 176.300 0.010 0.000 1.077 97 R CA -0.028 56.076 56.100 0.008 0.000 1.065 97 R CB 0.466 30.773 30.300 0.013 0.000 1.003 97 R HN 0.654 nan 8.270 nan 0.000 0.470 98 Q N 1.810 121.613 119.800 0.003 0.000 2.205 98 Q HA 0.351 4.688 4.340 -0.004 0.000 0.249 98 Q C 0.181 176.192 176.000 0.019 0.000 0.948 98 Q CA -0.905 54.902 55.803 0.006 0.000 0.895 98 Q CB 1.414 30.147 28.738 -0.009 0.000 1.249 98 Q HN 0.156 nan 8.270 nan 0.000 0.458 99 R N 0.376 120.897 120.500 0.035 0.000 2.738 99 R HA 0.111 4.448 4.340 -0.004 0.000 0.275 99 R C -0.175 176.178 176.300 0.089 0.000 1.121 99 R CA -0.191 55.955 56.100 0.077 0.000 1.207 99 R CB 0.081 30.431 30.300 0.084 0.000 1.141 99 R HN 0.589 nan 8.270 nan 0.000 0.571 100 F N 2.908 122.867 119.950 0.014 0.000 2.613 100 F HA -0.047 4.478 4.527 -0.004 0.000 0.341 100 F C 0.196 176.002 175.800 0.009 0.000 1.288 100 F CA -0.042 57.965 58.000 0.011 0.000 1.103 100 F CB -0.320 38.688 39.000 0.014 0.000 1.423 100 F HN 0.435 nan 8.300 nan 0.000 0.651 101 D N 1.789 122.201 120.400 0.020 0.000 2.650 101 D HA 0.155 4.793 4.640 -0.004 0.000 0.255 101 D C 0.564 176.864 176.300 0.000 0.000 1.135 101 D CA -0.621 53.406 54.000 0.046 0.000 1.099 101 D CB 0.343 41.156 40.800 0.021 0.000 1.273 101 D HN 0.159 nan 8.370 nan 0.000 0.628 102 D N -0.794 119.616 120.400 0.017 0.000 2.144 102 D HA -0.165 4.472 4.640 -0.004 0.000 0.199 102 D C 1.429 177.715 176.300 -0.023 0.000 0.984 102 D CA 1.118 55.123 54.000 0.009 0.000 0.834 102 D CB -0.195 40.615 40.800 0.017 0.000 0.955 102 D HN 0.451 nan 8.370 nan 0.000 0.465 103 N N 0.531 119.210 118.700 -0.035 0.000 2.166 103 N HA -0.154 4.584 4.740 -0.004 0.000 0.186 103 N C 1.711 177.172 175.510 -0.082 0.000 1.019 103 N CA 0.510 53.533 53.050 -0.046 0.000 0.856 103 N CB -0.224 38.240 38.487 -0.039 0.000 0.993 103 N HN 0.032 nan 8.380 nan 0.000 0.426 104 L N 0.238 121.375 121.223 -0.143 0.000 2.093 104 L HA 0.144 4.482 4.340 -0.004 0.000 0.208 104 L C 2.067 178.811 176.870 -0.210 0.000 1.085 104 L CA 1.740 56.436 54.840 -0.240 0.000 0.755 104 L CB -1.094 40.689 42.059 -0.460 0.000 0.904 104 L HN 0.235 nan 8.230 nan 0.000 0.435 105 A N -0.343 122.393 122.820 -0.141 0.000 1.930 105 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 105 A C 2.243 179.810 177.584 -0.028 0.000 1.175 105 A CA 1.933 53.938 52.037 -0.054 0.000 0.627 105 A CB -0.763 18.244 19.000 0.012 0.000 0.815 105 A HN 0.494 nan 8.150 nan 0.000 0.443 106 I N -0.822 119.732 120.570 -0.027 0.000 2.252 106 I HA -0.203 3.965 4.170 -0.004 0.000 0.245 106 I C 2.386 178.501 176.117 -0.003 0.000 1.102 106 I CA 0.952 62.247 61.300 -0.009 0.000 1.385 106 I CB -0.277 37.718 38.000 -0.008 0.000 1.064 106 I HN 0.366 nan 8.210 nan 0.000 0.414 107 L N 0.827 122.036 121.223 -0.025 0.000 2.012 107 L HA -0.191 4.147 4.340 -0.004 0.000 0.210 107 L C 2.282 179.164 176.870 0.020 0.000 1.073 107 L CA 1.888 56.720 54.840 -0.013 0.000 0.748 107 L CB -0.588 41.436 42.059 -0.058 0.000 0.891 107 L HN 0.144 nan 8.230 nan 0.000 0.431 108 L N -0.874 120.339 121.223 -0.017 0.000 2.046 108 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 108 L C 2.801 179.726 176.870 0.092 0.000 1.077 108 L CA 1.550 56.403 54.840 0.021 0.000 0.747 108 L CB -0.500 41.541 42.059 -0.029 0.000 0.896 108 L HN 0.306 nan 8.230 nan 0.000 0.432 109 R N 0.201 120.730 120.500 0.049 0.000 2.081 109 R HA -0.162 4.175 4.340 -0.004 0.000 0.235 109 R C 2.304 178.638 176.300 0.056 0.000 1.131 109 R CA 1.430 57.556 56.100 0.043 0.000 0.960 109 R CB -0.218 30.095 30.300 0.021 0.000 0.856 109 R HN 0.334 nan 8.270 nan 0.000 0.436 110 A N 0.051 122.910 122.820 0.065 0.000 1.969 110 A HA -0.159 4.159 4.320 -0.004 0.000 0.218 110 A C 1.926 179.563 177.584 0.089 0.000 1.169 110 A CA 1.024 53.097 52.037 0.060 0.000 0.635 110 A CB -0.654 18.378 19.000 0.054 0.000 0.810 110 A HN 0.526 nan 8.150 nan 0.000 0.445 111 F N 0.366 120.309 119.950 -0.011 0.000 2.146 111 F HA -0.057 4.468 4.527 -0.003 0.000 0.298 111 F C 1.806 177.605 175.800 -0.001 0.000 1.096 111 F CA 1.579 59.576 58.000 -0.004 0.000 1.275 111 F CB -0.166 38.830 39.000 -0.006 0.000 1.008 111 F HN 0.125 nan 8.300 nan 0.000 0.480 112 L N -0.092 121.192 121.223 0.101 0.000 2.141 112 L HA -0.180 4.158 4.340 -0.004 0.000 0.209 112 L C 2.491 179.326 176.870 -0.058 0.000 1.094 112 L CA 1.296 56.139 54.840 0.006 0.000 0.763 112 L CB -0.726 41.369 42.059 0.059 0.000 0.908 112 L HN 0.243 nan 8.230 nan 0.000 0.437 113 Q N 0.112 119.890 119.800 -0.037 0.000 2.224 113 Q HA -0.142 4.196 4.340 -0.004 0.000 0.203 113 Q C 2.144 178.104 176.000 -0.066 0.000 0.970 113 Q CA 0.931 56.711 55.803 -0.038 0.000 0.865 113 Q CB 0.184 28.913 28.738 -0.016 0.000 0.922 113 Q HN 0.402 nan 8.270 nan 0.000 0.445 114 R N 0.004 120.434 120.500 -0.117 0.000 2.280 114 R HA -0.010 4.327 4.340 -0.004 0.000 0.207 114 R C 0.014 176.227 176.300 -0.144 0.000 1.043 114 R CA 0.370 56.387 56.100 -0.138 0.000 1.006 114 R CB 0.298 30.482 30.300 -0.193 0.000 0.885 114 R HN 0.248 nan 8.270 nan 0.000 0.467 115 Q N 1.178 120.889 119.800 -0.149 0.000 2.241 115 Q HA 0.296 4.633 4.340 -0.004 0.000 0.254 115 Q C -2.333 173.644 176.000 -0.038 0.000 0.917 115 Q CA -2.724 53.018 55.803 -0.101 0.000 0.919 115 Q CB 1.083 29.747 28.738 -0.124 0.000 1.237 115 Q HN 0.001 nan 8.270 nan 0.000 0.434 116 P HA 0.024 nan 4.420 nan 0.000 0.271 116 P C -0.423 176.875 177.300 -0.003 0.000 1.220 116 P CA -0.053 63.060 63.100 0.021 0.000 0.768 116 P CB 0.770 32.527 31.700 0.094 0.000 0.848 117 Q N 3.346 123.141 119.800 -0.008 0.000 2.260 117 Q HA 0.426 4.764 4.340 -0.004 0.000 0.238 117 Q C -2.098 173.879 176.000 -0.039 0.000 0.948 117 Q CA -1.875 53.926 55.803 -0.003 0.000 0.895 117 Q CB -0.199 28.548 28.738 0.015 0.000 1.218 117 Q HN 0.387 nan 8.270 nan 0.000 0.470 118 P HA 0.191 nan 4.420 nan 0.000 0.277 118 P C -0.706 176.639 177.300 0.075 0.000 1.240 118 P CA -0.519 62.635 63.100 0.090 0.000 0.798 118 P CB 0.733 32.539 31.700 0.176 0.000 0.979 119 C N 2.904 122.288 119.300 0.141 0.000 2.376 119 C HA 0.743 5.201 4.460 -0.004 0.000 0.335 119 C C -0.332 174.754 174.990 0.160 0.000 1.229 119 C CA -0.358 58.712 59.018 0.088 0.000 1.867 119 C CB -0.050 27.715 27.740 0.042 0.000 2.319 119 C HN 0.791 nan 8.230 nan 0.000 0.515 120 C N 7.161 126.507 119.300 0.077 0.000 2.431 120 C HA 0.616 5.073 4.460 -0.004 0.000 0.321 120 C C -0.530 174.474 174.990 0.024 0.000 1.202 120 C CA -0.679 58.393 59.018 0.090 0.000 1.398 120 C CB -0.087 27.692 27.740 0.066 0.000 2.047 120 C HN 0.965 nan 8.230 nan 0.000 0.465 121 L N 6.119 127.365 121.223 0.038 0.000 2.331 121 L HA 0.548 4.885 4.340 -0.004 0.000 0.278 121 L C -0.232 176.775 176.870 0.229 0.000 1.106 121 L CA -0.256 54.643 54.840 0.098 0.000 0.824 121 L CB 1.051 43.174 42.059 0.107 0.000 1.142 121 L HN 0.388 nan 8.230 nan 0.000 0.443 122 V N 2.915 122.942 119.914 0.190 0.000 2.378 122 V HA 0.769 4.886 4.120 -0.004 0.000 0.288 122 V C 0.052 176.362 176.094 0.360 0.000 1.016 122 V CA -0.415 62.041 62.300 0.260 0.000 0.840 122 V CB 1.322 33.153 31.823 0.012 0.000 0.994 122 V HN 0.874 nan 8.190 nan 0.000 0.431 123 A N 2.962 125.997 122.820 0.358 0.000 2.455 123 A HA 0.700 5.017 4.320 -0.004 0.000 0.300 123 A C -1.105 176.554 177.584 0.126 0.000 1.040 123 A CA -0.682 51.457 52.037 0.169 0.000 0.697 123 A CB 1.027 19.954 19.000 -0.120 0.000 1.265 123 A HN 0.911 nan 8.150 nan 0.000 0.407 124 H N 1.775 120.884 119.070 0.066 0.000 2.819 124 H HA 0.260 4.814 4.556 -0.004 0.000 0.303 124 H C 1.037 176.369 175.328 0.007 0.000 1.058 124 H CA 1.866 57.946 56.048 0.053 0.000 1.471 124 H CB 0.070 29.869 29.762 0.062 0.000 1.480 124 H HN 0.858 nan 8.280 nan 0.000 0.517 125 N N 2.563 121.142 118.700 -0.201 0.000 2.725 125 N HA -0.216 4.522 4.740 -0.004 0.000 0.249 125 N C 1.086 176.545 175.510 -0.085 0.000 1.103 125 N CA 0.295 53.281 53.050 -0.107 0.000 0.707 125 N CB -0.764 37.695 38.487 -0.045 0.000 1.043 125 N HN 0.898 nan 8.380 nan 0.000 0.553 126 G N 0.074 108.740 108.800 -0.224 0.000 2.408 126 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.217 126 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.217 126 G C 1.047 175.660 174.900 -0.479 0.000 1.150 126 G CA 1.200 45.881 45.100 -0.699 0.000 0.776 126 G HN 0.420 nan 8.290 nan 0.000 0.542 127 D N 0.232 120.617 120.400 -0.025 0.000 2.178 127 D HA -0.013 4.625 4.640 -0.004 0.000 0.201 127 D C 2.497 178.859 176.300 0.104 0.000 0.980 127 D CA 0.648 54.765 54.000 0.195 0.000 0.842 127 D CB -0.010 40.906 40.800 0.193 0.000 0.948 127 D HN 0.291 nan 8.370 nan 0.000 0.472 128 R N -1.846 118.693 120.500 0.064 0.000 2.365 128 R HA 0.111 4.449 4.340 -0.004 0.000 0.223 128 R C 0.872 177.255 176.300 0.139 0.000 0.899 128 R CA 0.036 56.186 56.100 0.084 0.000 1.059 128 R CB 0.828 31.172 30.300 0.075 0.000 1.086 128 R HN 0.231 nan 8.270 nan 0.000 0.522 129 Y N 0.170 120.447 120.300 -0.039 0.000 3.266 129 Y HA 0.106 4.653 4.550 -0.004 0.000 0.189 129 Y C 0.955 176.833 175.900 -0.037 0.000 0.895 129 Y CA 0.440 58.525 58.100 -0.024 0.000 1.706 129 Y CB 0.339 38.788 38.460 -0.019 0.000 1.449 129 Y HN -0.191 nan 8.280 nan 0.000 0.391 130 D N 0.550 120.957 120.400 0.011 0.000 2.084 130 D HA -0.167 4.470 4.640 -0.004 0.000 0.194 130 D C 1.968 178.282 176.300 0.022 0.000 0.990 130 D CA 2.408 56.372 54.000 -0.059 0.000 0.826 130 D CB -0.408 40.303 40.800 -0.149 0.000 0.971 130 D HN 0.395 nan 8.370 nan 0.000 0.453 131 F N 0.261 120.308 119.950 0.161 0.000 2.113 131 F HA -0.021 4.504 4.527 -0.003 0.000 0.297 131 F C -0.526 175.271 175.800 -0.004 0.000 1.103 131 F CA 0.208 58.330 58.000 0.204 0.000 1.248 131 F CB -1.464 37.627 39.000 0.151 0.000 0.999 131 F HN 0.021 nan 8.300 nan 0.000 0.475 132 P HA -0.178 nan 4.420 nan 0.000 0.217 132 P C 1.918 179.152 177.300 -0.110 0.000 1.150 132 P CA 1.307 64.376 63.100 -0.051 0.000 0.832 132 P CB -0.004 31.668 31.700 -0.047 0.000 0.787 133 L N -1.274 119.859 121.223 -0.149 0.000 2.027 133 L HA -0.150 4.188 4.340 -0.004 0.000 0.206 133 L C 2.195 178.962 176.870 -0.172 0.000 1.074 133 L CA 1.267 55.973 54.840 -0.223 0.000 0.745 133 L CB -0.741 41.102 42.059 -0.360 0.000 0.898 133 L HN -0.046 nan 8.230 nan 0.000 0.433 134 L N -0.183 121.030 121.223 -0.017 0.000 2.131 134 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 134 L C 2.424 179.339 176.870 0.075 0.000 1.092 134 L CA 1.654 56.531 54.840 0.061 0.000 0.759 134 L CB -0.567 41.665 42.059 0.288 0.000 0.903 134 L HN 0.301 nan 8.230 nan 0.000 0.435 135 Q N -1.329 118.538 119.800 0.112 0.000 2.119 135 Q HA -0.154 4.183 4.340 -0.004 0.000 0.201 135 Q C 2.039 177.969 176.000 -0.116 0.000 0.972 135 Q CA 2.293 58.113 55.803 0.029 0.000 0.847 135 Q CB -0.248 28.416 28.738 -0.122 0.000 0.903 135 Q HN 0.482 nan 8.270 nan 0.000 0.433 136 T N 0.818 115.231 114.554 -0.235 0.000 2.821 136 T HA -0.100 4.248 4.350 -0.004 0.000 0.267 136 T C 1.307 175.791 174.700 -0.361 0.000 1.046 136 T CA 1.297 63.171 62.100 -0.378 0.000 1.139 136 T CB -0.116 68.345 68.868 -0.677 0.000 0.871 136 T HN 0.317 nan 8.240 nan 0.000 0.454 137 E N 1.034 120.976 120.200 -0.430 0.000 2.107 137 E HA 0.032 4.380 4.350 -0.004 0.000 0.191 137 E C 2.214 178.562 176.600 -0.420 0.000 0.982 137 E CA 0.711 56.716 56.400 -0.659 0.000 0.809 137 E CB -0.247 28.587 29.700 -1.444 0.000 0.756 137 E HN 0.472 nan 8.360 nan 0.000 0.459 138 L N 0.302 121.410 121.223 -0.191 0.000 2.313 138 L HA 0.008 4.346 4.340 -0.004 0.000 0.214 138 L C 2.371 179.254 176.870 0.021 0.000 1.119 138 L CA 0.576 55.449 54.840 0.054 0.000 0.809 138 L CB -0.293 41.849 42.059 0.139 0.000 0.933 138 L HN 0.013 nan 8.230 nan 0.000 0.449 139 A N 0.064 122.856 122.820 -0.047 0.000 2.066 139 A HA -0.103 4.215 4.320 -0.004 0.000 0.218 139 A C 2.324 179.888 177.584 -0.033 0.000 1.157 139 A CA 0.844 52.854 52.037 -0.044 0.000 0.670 139 A CB -0.304 18.645 19.000 -0.084 0.000 0.804 139 A HN 0.301 nan 8.150 nan 0.000 0.453 140 R N -0.712 119.763 120.500 -0.042 0.000 2.235 140 R HA 0.133 4.471 4.340 -0.004 0.000 0.213 140 R C -0.218 176.099 176.300 0.027 0.000 1.059 140 R CA 0.151 56.244 56.100 -0.013 0.000 0.997 140 R CB -0.298 29.990 30.300 -0.020 0.000 0.884 140 R HN 0.419 nan 8.270 nan 0.000 0.462 141 L N 0.560 121.812 121.223 0.049 0.000 2.350 141 L HA 0.104 4.442 4.340 -0.004 0.000 0.275 141 L C 1.661 178.557 176.870 0.044 0.000 1.099 141 L CA -0.334 54.547 54.840 0.068 0.000 0.808 141 L CB 1.658 43.783 42.059 0.111 0.000 1.149 141 L HN 0.056 nan 8.230 nan 0.000 0.442 142 S N -0.577 115.146 115.700 0.038 0.000 2.387 142 S HA -0.071 4.397 4.470 -0.004 0.000 0.226 142 S C 0.951 175.567 174.600 0.026 0.000 1.026 142 S CA 0.472 58.688 58.200 0.027 0.000 0.972 142 S CB -0.658 62.556 63.200 0.023 0.000 0.814 142 S HN 0.793 nan 8.310 nan 0.000 0.477 143 T N 2.106 116.679 114.554 0.031 0.000 2.919 143 T HA 0.446 4.794 4.350 -0.004 0.000 0.302 143 T C -2.504 172.216 174.700 0.033 0.000 1.031 143 T CA -1.733 60.384 62.100 0.028 0.000 1.127 143 T CB 0.223 69.107 68.868 0.027 0.000 0.952 143 T HN 0.164 nan 8.240 nan 0.000 0.540 144 P HA 0.093 nan 4.420 nan 0.000 0.267 144 P C 0.090 177.412 177.300 0.036 0.000 1.200 144 P CA -0.330 62.786 63.100 0.026 0.000 0.772 144 P CB 0.409 32.119 31.700 0.016 0.000 0.855 145 S N 2.879 118.606 115.700 0.044 0.000 2.525 145 S HA 0.083 4.550 4.470 -0.004 0.000 0.285 145 S C -0.998 173.622 174.600 0.034 0.000 1.283 145 S CA -1.102 57.134 58.200 0.060 0.000 1.072 145 S CB -0.241 63.014 63.200 0.091 0.000 0.867 145 S HN 0.322 nan 8.310 nan 0.000 0.492 146 P HA -0.030 nan 4.420 nan 0.000 0.223 146 P C 0.537 177.817 177.300 -0.033 0.000 1.151 146 P CA 0.854 63.956 63.100 0.002 0.000 0.787 146 P CB 0.013 31.718 31.700 0.008 0.000 0.788 147 L N 0.749 121.930 121.223 -0.069 0.000 2.805 147 L HA 0.050 4.388 4.340 -0.004 0.000 0.237 147 L C 1.537 178.375 176.870 -0.054 0.000 1.252 147 L CA -0.206 54.534 54.840 -0.166 0.000 1.064 147 L CB -0.651 41.088 42.059 -0.533 0.000 1.361 147 L HN -0.059 nan 8.230 nan 0.000 0.474 148 D N 0.147 120.532 120.400 -0.024 0.000 2.092 148 D HA -0.178 4.460 4.640 -0.004 0.000 0.193 148 D C 1.794 178.053 176.300 -0.069 0.000 0.994 148 D CA 1.490 55.480 54.000 -0.017 0.000 0.828 148 D CB -0.302 40.489 40.800 -0.015 0.000 0.963 148 D HN 0.194 nan 8.370 nan 0.000 0.450 149 G N -0.443 108.301 108.800 -0.093 0.000 3.393 149 G HA2 0.229 4.186 3.960 -0.004 0.000 0.255 149 G HA3 0.229 4.186 3.960 -0.004 0.000 0.255 149 G C 0.248 175.014 174.900 -0.224 0.000 1.097 149 G CA 0.154 45.162 45.100 -0.154 0.000 0.780 149 G HN 0.508 nan 8.290 nan 0.000 0.540 150 T N -1.494 112.948 114.554 -0.188 0.000 2.922 150 T HA 0.684 5.032 4.350 -0.004 0.000 0.285 150 T C -0.225 174.328 174.700 -0.245 0.000 1.005 150 T CA -0.648 61.366 62.100 -0.143 0.000 1.061 150 T CB 1.617 70.421 68.868 -0.107 0.000 1.007 150 T HN -0.058 nan 8.240 nan 0.000 0.502 151 F N 0.615 120.555 119.950 -0.016 0.000 2.410 151 F HA 0.678 5.203 4.527 -0.004 0.000 0.324 151 F C 0.972 176.732 175.800 -0.067 0.000 1.093 151 F CA -0.657 57.331 58.000 -0.019 0.000 1.028 151 F CB 1.308 40.299 39.000 -0.015 0.000 1.309 151 F HN 1.095 nan 8.300 nan 0.000 0.499 152 C N 0.058 119.419 119.300 0.101 0.000 3.170 152 C HA 0.923 5.381 4.460 -0.004 0.000 0.319 152 C C -1.228 173.772 174.990 0.015 0.000 1.260 152 C CA -1.044 57.883 59.018 -0.153 0.000 1.374 152 C CB 0.959 28.238 27.740 -0.767 0.000 1.739 152 C HN 0.792 nan 8.230 nan 0.000 0.479 153 V N 1.239 121.277 119.914 0.206 0.000 3.048 153 V HA 0.532 4.649 4.120 -0.004 0.000 0.303 153 V C -1.586 174.853 176.094 0.576 0.000 1.214 153 V CA 0.087 62.623 62.300 0.394 0.000 0.984 153 V CB 1.993 34.042 31.823 0.378 0.000 1.054 153 V HN 1.095 nan 8.190 nan 0.000 0.430 154 D N 2.188 122.882 120.400 0.490 0.000 2.225 154 D HA 0.273 4.911 4.640 -0.004 0.000 0.248 154 D C 1.072 177.491 176.300 0.199 0.000 1.096 154 D CA 0.517 54.703 54.000 0.310 0.000 0.863 154 D CB 2.168 43.089 40.800 0.202 0.000 1.156 154 D HN 0.679 nan 8.370 nan 0.000 0.450 155 S N 3.258 119.038 115.700 0.132 0.000 2.489 155 S HA -0.044 4.424 4.470 -0.004 0.000 0.228 155 S C 2.093 176.664 174.600 -0.048 0.000 0.995 155 S CA 0.065 58.326 58.200 0.101 0.000 0.934 155 S CB -0.139 63.238 63.200 0.295 0.000 0.771 155 S HN 0.600 nan 8.310 nan 0.000 0.522 156 I N 2.171 122.612 120.570 -0.215 0.000 2.179 156 I HA -0.145 4.023 4.170 -0.004 0.000 0.242 156 I C 3.064 179.025 176.117 -0.261 0.000 1.088 156 I CA 1.306 62.442 61.300 -0.274 0.000 1.357 156 I CB -0.688 37.099 38.000 -0.355 0.000 1.051 156 I HN 0.435 nan 8.210 nan 0.000 0.409 157 A N 0.675 123.370 122.820 -0.209 0.000 1.969 157 A HA -0.088 4.230 4.320 -0.004 0.000 0.218 157 A C 2.509 179.679 177.584 -0.691 0.000 1.169 157 A CA 1.676 53.584 52.037 -0.215 0.000 0.635 157 A CB -0.621 18.446 19.000 0.113 0.000 0.810 157 A HN 0.443 nan 8.150 nan 0.000 0.445 158 A N -0.406 121.810 122.820 -1.006 0.000 1.855 158 A HA 0.028 4.346 4.320 -0.004 0.000 0.215 158 A C 1.996 179.135 177.584 -0.742 0.000 1.191 158 A CA 1.445 52.554 52.037 -1.547 0.000 0.613 158 A CB -0.492 18.033 19.000 -0.792 0.000 0.829 158 A HN 0.364 nan 8.150 nan 0.000 0.442 159 L N -0.276 120.769 121.223 -0.298 0.000 2.201 159 L HA -0.094 4.244 4.340 -0.004 0.000 0.212 159 L C 2.268 179.136 176.870 -0.003 0.000 1.105 159 L CA 1.696 56.522 54.840 -0.023 0.000 0.775 159 L CB -1.100 41.054 42.059 0.159 0.000 0.913 159 L HN 0.466 nan 8.230 nan 0.000 0.440 160 K N -0.237 120.044 120.400 -0.197 0.000 2.026 160 K HA -0.123 4.194 4.320 -0.004 0.000 0.208 160 K C 2.100 178.631 176.600 -0.115 0.000 1.048 160 K CA 1.480 57.623 56.287 -0.239 0.000 0.929 160 K CB -0.073 32.163 32.500 -0.441 0.000 0.713 160 K HN 0.254 nan 8.250 nan 0.000 0.439 161 A N 1.039 123.736 122.820 -0.204 0.000 2.015 161 A HA -0.075 4.243 4.320 -0.004 0.000 0.219 161 A C 2.020 179.580 177.584 -0.040 0.000 1.163 161 A CA 1.074 53.047 52.037 -0.106 0.000 0.646 161 A CB -0.423 18.500 19.000 -0.129 0.000 0.806 161 A HN 0.143 nan 8.150 nan 0.000 0.448 162 L N -1.116 120.071 121.223 -0.059 0.000 2.095 162 L HA -0.093 4.245 4.340 -0.004 0.000 0.204 162 L C 2.392 179.379 176.870 0.195 0.000 1.080 162 L CA 1.272 56.147 54.840 0.060 0.000 0.759 162 L CB -0.527 41.593 42.059 0.102 0.000 0.914 162 L HN 0.420 nan 8.230 nan 0.000 0.439 163 E N -0.075 120.276 120.200 0.250 0.000 2.285 163 E HA -0.118 4.230 4.350 -0.004 0.000 0.194 163 E C 0.744 177.451 176.600 0.180 0.000 0.997 163 E CA 0.362 56.929 56.400 0.279 0.000 0.845 163 E CB 0.193 30.035 29.700 0.237 0.000 0.782 163 E HN 0.506 nan 8.360 nan 0.000 0.491 164 Q N 0.475 120.351 119.800 0.126 0.000 3.041 164 Q HA 0.378 4.715 4.340 -0.004 0.000 0.372 164 Q C -0.714 175.334 176.000 0.081 0.000 1.241 164 Q CA -0.486 55.373 55.803 0.093 0.000 1.010 164 Q CB 1.161 29.940 28.738 0.067 0.000 1.467 164 Q HN 0.061 nan 8.270 nan 0.000 0.462 176 S N 0.964 116.594 115.700 -0.115 0.000 2.505 176 S HA 0.277 4.745 4.470 -0.004 0.000 0.276 176 S C -0.184 174.318 174.600 -0.164 0.000 1.274 176 S CA -0.183 57.981 58.200 -0.060 0.000 1.053 176 S CB 0.084 63.254 63.200 -0.050 0.000 0.919 176 S HN 0.220 nan 8.310 nan 0.000 0.490 177 Y N 3.249 123.567 120.300 0.029 0.000 2.751 177 Y HA 0.229 4.776 4.550 -0.004 0.000 0.289 177 Y C 1.269 177.277 175.900 0.180 0.000 1.110 177 Y CA -0.448 57.694 58.100 0.070 0.000 1.251 177 Y CB -0.007 38.473 38.460 0.034 0.000 1.178 177 Y HN 0.714 nan 8.280 nan 0.000 0.540 178 S N -1.020 114.801 115.700 0.202 0.000 2.593 178 S HA 0.033 4.501 4.470 -0.004 0.000 0.269 178 S C 1.249 175.897 174.600 0.081 0.000 1.334 178 S CA -0.642 57.673 58.200 0.193 0.000 1.015 178 S CB 1.162 64.412 63.200 0.083 0.000 0.912 178 S HN 0.417 nan 8.310 nan 0.000 0.541 179 L N 2.541 123.698 121.223 -0.111 0.000 2.042 179 L HA 0.071 4.408 4.340 -0.004 0.000 0.210 179 L C 2.422 179.189 176.870 -0.171 0.000 1.076 179 L CA 2.500 57.103 54.840 -0.395 0.000 0.749 179 L CB -1.360 40.455 42.059 -0.406 0.000 0.893 179 L HN 0.995 nan 8.230 nan 0.000 0.432 180 G N -2.262 106.467 108.800 -0.117 0.000 2.408 180 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.217 180 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.217 180 G C 1.590 176.484 174.900 -0.010 0.000 1.150 180 G CA 0.802 45.859 45.100 -0.071 0.000 0.776 180 G HN 0.465 nan 8.290 nan 0.000 0.542 181 S N 0.468 116.146 115.700 -0.037 0.000 2.368 181 S HA 0.001 4.469 4.470 -0.004 0.000 0.224 181 S C 2.260 176.796 174.600 -0.106 0.000 1.029 181 S CA 0.737 58.895 58.200 -0.069 0.000 0.988 181 S CB -0.164 62.982 63.200 -0.090 0.000 0.838 181 S HN 0.384 nan 8.310 nan 0.000 0.462 182 I N -0.055 120.456 120.570 -0.099 0.000 2.252 182 I HA -0.170 3.997 4.170 -0.004 0.000 0.245 182 I C 2.231 178.270 176.117 -0.129 0.000 1.102 182 I CA 1.270 62.481 61.300 -0.147 0.000 1.385 182 I CB -0.380 37.576 38.000 -0.073 0.000 1.064 182 I HN 0.252 nan 8.210 nan 0.000 0.414 183 Y N 2.077 122.296 120.300 -0.135 0.000 2.181 183 Y HA -0.326 4.222 4.550 -0.004 0.000 0.288 183 Y C 2.912 178.800 175.900 -0.019 0.000 1.146 183 Y CA 2.331 60.409 58.100 -0.038 0.000 1.164 183 Y CB -0.376 38.087 38.460 0.005 0.000 0.982 183 Y HN 0.284 nan 8.280 nan 0.000 0.515 184 T N -2.008 112.607 114.554 0.102 0.000 2.951 184 T HA -0.091 4.257 4.350 -0.004 0.000 0.268 184 T C 1.897 176.560 174.700 -0.062 0.000 1.073 184 T CA 1.129 63.253 62.100 0.041 0.000 1.134 184 T CB -0.302 68.578 68.868 0.021 0.000 0.884 184 T HN 0.311 nan 8.240 nan 0.000 0.479 185 R N 0.426 120.839 120.500 -0.146 0.000 2.115 185 R HA 0.239 4.577 4.340 -0.004 0.000 0.226 185 R C 2.409 178.603 176.300 -0.176 0.000 1.100 185 R CA 0.853 56.845 56.100 -0.180 0.000 0.980 185 R CB -0.376 29.778 30.300 -0.243 0.000 0.875 185 R HN 0.405 nan 8.270 nan 0.000 0.445 186 L N -1.362 119.600 121.223 -0.434 0.000 2.162 186 L HA -0.052 4.286 4.340 -0.004 0.000 0.205 186 L C 1.124 177.532 176.870 -0.770 0.000 1.086 186 L CA 1.181 55.522 54.840 -0.831 0.000 0.778 186 L CB 0.038 41.242 42.059 -1.424 0.000 0.928 186 L HN 0.200 nan 8.230 nan 0.000 0.446 187 Y N -4.025 116.163 120.300 -0.187 0.000 2.527 187 Y HA 0.051 4.599 4.550 -0.004 0.000 0.247 187 Y C -0.011 175.914 175.900 0.041 0.000 1.138 187 Y CA -0.822 57.150 58.100 -0.213 0.000 1.228 187 Y CB 0.617 38.784 38.460 -0.487 0.000 1.252 187 Y HN 0.008 nan 8.280 nan 0.000 0.531 188 W N 1.246 122.493 121.300 -0.089 0.000 3.520 188 W HA -0.239 4.419 4.660 -0.003 0.000 0.305 188 W C -0.387 176.134 176.519 0.003 0.000 1.150 188 W CA -0.058 57.262 57.345 -0.042 0.000 0.656 188 W CB -2.323 27.120 29.460 -0.028 0.000 2.198 188 W HN 0.193 nan 8.180 nan 0.000 1.417 189 Q N -0.590 119.343 119.800 0.223 0.000 2.413 189 Q HA 0.779 5.117 4.340 -0.004 0.000 0.276 189 Q C 0.137 176.316 176.000 0.298 0.000 1.099 189 Q CA -0.459 55.474 55.803 0.216 0.000 0.814 189 Q CB 2.248 31.113 28.738 0.210 0.000 1.379 189 Q HN 0.051 nan 8.270 nan 0.000 0.436 190 A N 2.326 125.269 122.820 0.205 0.000 2.388 190 A HA 0.509 4.826 4.320 -0.004 0.000 0.257 190 A C -2.249 175.393 177.584 0.097 0.000 1.095 190 A CA -1.016 51.108 52.037 0.145 0.000 0.791 190 A CB -0.338 18.691 19.000 0.049 0.000 1.029 190 A HN 0.373 nan 8.150 nan 0.000 0.489 191 P HA 0.254 nan 4.420 nan 0.000 0.269 191 P C 0.076 177.211 177.300 -0.274 0.000 1.215 191 P CA 0.040 62.806 63.100 -0.558 0.000 0.780 191 P CB 0.577 31.882 31.700 -0.659 0.000 0.898 192 T N -2.132 112.266 114.554 -0.259 0.000 2.902 192 T HA 0.311 4.659 4.350 -0.004 0.000 0.283 192 T C -0.216 174.392 174.700 -0.152 0.000 1.009 192 T CA -0.730 61.282 62.100 -0.147 0.000 1.051 192 T CB 0.280 69.093 68.868 -0.091 0.000 0.999 192 T HN 0.474 nan 8.240 nan 0.000 0.474 193 D N 0.676 121.015 120.400 -0.103 0.000 2.699 193 D HA -0.137 4.501 4.640 -0.004 0.000 0.239 193 D C -0.278 175.952 176.300 -0.115 0.000 1.136 193 D CA 0.630 54.581 54.000 -0.083 0.000 0.668 193 D CB -1.637 39.124 40.800 -0.066 0.000 1.060 193 D HN 0.633 nan 8.370 nan 0.000 0.429 194 S N -0.103 115.506 115.700 -0.153 0.000 2.560 194 S HA -0.003 4.465 4.470 -0.004 0.000 0.284 194 S C 1.026 175.516 174.600 -0.183 0.000 1.327 194 S CA -0.032 57.997 58.200 -0.284 0.000 1.055 194 S CB 0.548 63.538 63.200 -0.349 0.000 0.868 194 S HN 0.363 nan 8.310 nan 0.000 0.506 195 H N -1.269 117.769 119.070 -0.053 0.000 2.899 195 H HA -0.145 4.409 4.556 -0.003 0.000 0.282 195 H C 0.489 175.805 175.328 -0.019 0.000 1.198 195 H CA 1.174 57.201 56.048 -0.035 0.000 1.140 195 H CB -2.636 27.105 29.762 -0.034 0.000 1.317 195 H HN 0.764 nan 8.280 nan 0.000 0.375 196 T N -3.953 110.620 114.554 0.032 0.000 2.888 196 T HA 0.781 5.129 4.350 -0.004 0.000 0.284 196 T C 1.405 176.116 174.700 0.018 0.000 1.017 196 T CA -0.250 61.866 62.100 0.028 0.000 1.022 196 T CB 2.524 71.396 68.868 0.006 0.000 1.013 196 T HN 0.209 nan 8.240 nan 0.000 0.465 197 A N 1.160 124.000 122.820 0.034 0.000 1.883 197 A HA -0.091 4.227 4.320 -0.004 0.000 0.217 197 A C 2.194 179.793 177.584 0.025 0.000 1.186 197 A CA 1.921 53.983 52.037 0.042 0.000 0.624 197 A CB -1.004 18.025 19.000 0.049 0.000 0.822 197 A HN 1.011 nan 8.150 nan 0.000 0.444 198 E N -0.886 119.320 120.200 0.011 0.000 2.107 198 E HA -0.052 4.295 4.350 -0.004 0.000 0.191 198 E C 2.106 178.695 176.600 -0.020 0.000 0.982 198 E CA 0.742 57.144 56.400 0.003 0.000 0.809 198 E CB -0.351 29.349 29.700 -0.001 0.000 0.756 198 E HN 0.525 nan 8.360 nan 0.000 0.459 199 G N 0.958 109.736 108.800 -0.038 0.000 2.418 199 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 199 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 199 G C 1.140 175.975 174.900 -0.108 0.000 1.158 199 G CA 1.093 46.147 45.100 -0.078 0.000 0.771 199 G HN 0.232 nan 8.290 nan 0.000 0.545 200 D N -0.067 120.281 120.400 -0.088 0.000 2.224 200 D HA -0.024 4.613 4.640 -0.004 0.000 0.205 200 D C 2.664 178.935 176.300 -0.049 0.000 0.965 200 D CA 0.233 54.175 54.000 -0.097 0.000 0.852 200 D CB -0.164 40.596 40.800 -0.066 0.000 0.947 200 D HN 0.200 nan 8.370 nan 0.000 0.494 201 V N 0.792 120.702 119.914 -0.006 0.000 2.358 201 V HA -0.163 3.954 4.120 -0.004 0.000 0.246 201 V C 2.487 178.557 176.094 -0.040 0.000 1.047 201 V CA 1.054 63.374 62.300 0.034 0.000 1.035 201 V CB -0.268 31.603 31.823 0.080 0.000 0.658 201 V HN 0.194 nan 8.190 nan 0.000 0.452 202 L N -0.612 120.575 121.223 -0.060 0.000 2.093 202 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 202 L C 2.560 179.369 176.870 -0.102 0.000 1.085 202 L CA 1.701 56.488 54.840 -0.088 0.000 0.755 202 L CB -0.893 41.125 42.059 -0.068 0.000 0.904 202 L HN 0.347 nan 8.230 nan 0.000 0.435 203 T N 0.274 114.751 114.554 -0.129 0.000 2.777 203 T HA -0.178 4.170 4.350 -0.004 0.000 0.266 203 T C 1.827 176.507 174.700 -0.034 0.000 1.040 203 T CA 1.218 63.223 62.100 -0.158 0.000 1.141 203 T CB -0.223 68.448 68.868 -0.329 0.000 0.868 203 T HN 0.116 nan 8.240 nan 0.000 0.444 204 L N 1.264 122.451 121.223 -0.061 0.000 2.046 204 L HA 0.069 4.407 4.340 -0.004 0.000 0.208 204 L C 2.153 178.960 176.870 -0.104 0.000 1.077 204 L CA 1.415 56.249 54.840 -0.011 0.000 0.747 204 L CB -0.930 41.179 42.059 0.084 0.000 0.896 204 L HN 0.194 nan 8.230 nan 0.000 0.432 205 L N -0.992 120.033 121.223 -0.330 0.000 2.012 205 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 205 L C 2.456 179.209 176.870 -0.194 0.000 1.073 205 L CA 2.189 56.676 54.840 -0.589 0.000 0.748 205 L CB -0.903 40.821 42.059 -0.560 0.000 0.891 205 L HN 0.295 nan 8.230 nan 0.000 0.431 206 S N -0.170 115.504 115.700 -0.044 0.000 2.370 206 S HA -0.159 4.308 4.470 -0.004 0.000 0.226 206 S C 1.959 176.711 174.600 0.253 0.000 1.033 206 S CA 1.899 60.139 58.200 0.067 0.000 1.011 206 S CB -0.544 62.724 63.200 0.112 0.000 0.852 206 S HN 0.508 nan 8.310 nan 0.000 0.457 207 I N 0.761 121.502 120.570 0.286 0.000 2.315 207 I HA -0.188 3.980 4.170 -0.004 0.000 0.248 207 I C 2.012 178.305 176.117 0.293 0.000 1.117 207 I CA 0.763 62.240 61.300 0.294 0.000 1.404 207 I CB -0.360 37.759 38.000 0.198 0.000 1.071 207 I HN 0.339 nan 8.210 nan 0.000 0.419 208 C N 0.082 119.514 119.300 0.220 0.000 2.500 208 C HA -0.063 4.394 4.460 -0.004 0.000 0.273 208 C C 2.486 177.619 174.990 0.238 0.000 1.428 208 C CA 0.421 59.594 59.018 0.259 0.000 1.766 208 C CB -1.144 26.793 27.740 0.328 0.000 1.817 208 C HN 0.504 nan 8.230 nan 0.000 0.543 209 Q N -1.357 118.567 119.800 0.206 0.000 2.403 209 Q HA -0.089 4.249 4.340 -0.004 0.000 0.203 209 Q C 1.716 177.865 176.000 0.247 0.000 0.932 209 Q CA 0.324 56.236 55.803 0.181 0.000 0.945 209 Q CB 0.001 28.805 28.738 0.110 0.000 1.045 209 Q HN 0.849 nan 8.270 nan 0.000 0.511 210 W N 1.812 123.188 121.300 0.127 0.000 2.354 210 W HA -0.109 4.550 4.660 -0.003 0.000 0.315 210 W C 0.082 176.636 176.519 0.058 0.000 1.206 210 W CA 1.203 58.605 57.345 0.097 0.000 1.290 210 W CB 0.437 29.918 29.460 0.035 0.000 1.152 210 W HN -0.312 nan 8.180 nan 0.000 0.489 211 K N -0.128 120.178 120.400 -0.157 0.000 2.687 211 K HA 0.158 4.476 4.320 -0.004 0.000 0.197 211 K C -2.247 174.316 176.600 -0.062 0.000 1.049 211 K CA -1.400 54.701 56.287 -0.309 0.000 1.030 211 K CB 1.956 34.081 32.500 -0.623 0.000 1.261 211 K HN -0.140 nan 8.250 nan 0.000 0.565 212 P HA -0.214 nan 4.420 nan 0.000 0.217 212 P C 1.391 178.730 177.300 0.065 0.000 1.151 212 P CA 0.956 64.103 63.100 0.079 0.000 0.828 212 P CB 0.331 32.083 31.700 0.087 0.000 0.788 213 Q N 0.381 120.196 119.800 0.024 0.000 2.119 213 Q HA -0.077 4.261 4.340 -0.004 0.000 0.201 213 Q C 1.887 177.910 176.000 0.039 0.000 0.972 213 Q CA 2.281 58.100 55.803 0.027 0.000 0.847 213 Q CB -1.546 27.194 28.738 0.004 0.000 0.903 213 Q HN 0.177 nan 8.270 nan 0.000 0.433 214 A N 0.827 123.656 122.820 0.015 0.000 2.016 214 A HA 0.081 4.399 4.320 -0.004 0.000 0.217 214 A C 2.124 179.778 177.584 0.117 0.000 1.162 214 A CA 0.755 52.817 52.037 0.042 0.000 0.662 214 A CB -0.459 18.524 19.000 -0.028 0.000 0.812 214 A HN 0.322 nan 8.150 nan 0.000 0.450 215 L N -0.377 120.913 121.223 0.112 0.000 2.005 215 L HA -0.039 4.299 4.340 -0.004 0.000 0.207 215 L C 2.262 179.279 176.870 0.245 0.000 1.072 215 L CA 1.574 56.523 54.840 0.182 0.000 0.744 215 L CB -0.349 41.818 42.059 0.179 0.000 0.895 215 L HN 0.362 nan 8.230 nan 0.000 0.433 216 L N -0.658 120.669 121.223 0.173 0.000 2.046 216 L HA -0.255 4.082 4.340 -0.004 0.000 0.208 216 L C 2.709 179.659 176.870 0.134 0.000 1.077 216 L CA 1.693 56.616 54.840 0.139 0.000 0.747 216 L CB -0.581 41.530 42.059 0.088 0.000 0.896 216 L HN 0.477 nan 8.230 nan 0.000 0.432 217 Q N -0.827 119.056 119.800 0.137 0.000 2.124 217 Q HA -0.276 4.062 4.340 -0.004 0.000 0.202 217 Q C 2.156 178.257 176.000 0.168 0.000 0.977 217 Q CA 2.011 57.883 55.803 0.116 0.000 0.850 217 Q CB -0.231 28.569 28.738 0.103 0.000 0.901 217 Q HN 0.569 nan 8.270 nan 0.000 0.429 218 W N -0.258 121.095 121.300 0.089 0.000 2.388 218 W HA -0.137 4.521 4.660 -0.004 0.000 0.294 218 W C 1.785 178.429 176.519 0.208 0.000 1.212 218 W CA 1.146 58.598 57.345 0.179 0.000 1.271 218 W CB -0.030 29.512 29.460 0.137 0.000 1.126 218 W HN -0.070 nan 8.180 nan 0.000 0.535 219 V N 0.825 120.964 119.914 0.374 0.000 2.307 219 V HA -0.310 3.808 4.120 -0.004 0.000 0.245 219 V C 1.929 178.002 176.094 -0.034 0.000 1.045 219 V CA 2.349 64.771 62.300 0.205 0.000 1.024 219 V CB -0.891 31.054 31.823 0.202 0.000 0.651 219 V HN 0.055 nan 8.190 nan 0.000 0.449 220 D N -0.184 120.187 120.400 -0.049 0.000 2.218 220 D HA -0.159 4.479 4.640 -0.004 0.000 0.204 220 D C 2.138 178.286 176.300 -0.253 0.000 0.976 220 D CA 1.170 55.085 54.000 -0.141 0.000 0.853 220 D CB -0.050 40.703 40.800 -0.077 0.000 0.939 220 D HN 0.595 nan 8.370 nan 0.000 0.481 221 E N -0.836 119.179 120.200 -0.309 0.000 2.190 221 E HA -0.036 4.311 4.350 -0.004 0.000 0.191 221 E C 0.961 177.117 176.600 -0.740 0.000 0.978 221 E CA 0.504 56.589 56.400 -0.524 0.000 0.839 221 E CB 0.152 29.482 29.700 -0.617 0.000 0.787 221 E HN 0.429 nan 8.360 nan 0.000 0.473 222 H N -0.706 118.051 119.070 -0.522 0.000 2.755 222 H HA 0.356 4.910 4.556 -0.004 0.000 0.273 222 H C -0.228 174.919 175.328 -0.301 0.000 1.055 222 H CA -0.062 55.654 56.048 -0.553 0.000 1.191 222 H CB 0.935 29.998 29.762 -1.165 0.000 1.536 222 H HN -0.010 nan 8.280 nan 0.000 0.529 223 A N 2.417 125.143 122.820 -0.155 0.000 2.491 223 A HA 0.269 4.587 4.320 -0.004 0.000 0.261 223 A C 0.533 178.160 177.584 0.072 0.000 1.101 223 A CA -0.344 51.666 52.037 -0.046 0.000 0.772 223 A CB -0.227 18.662 19.000 -0.185 0.000 1.043 223 A HN 0.571 nan 8.150 nan 0.000 0.501 224 R N 2.548 123.156 120.500 0.180 0.000 2.664 224 R HA 0.668 5.006 4.340 -0.004 0.000 0.286 224 R C -3.164 173.275 176.300 0.232 0.000 0.967 224 R CA -2.109 54.113 56.100 0.204 0.000 0.933 224 R CB 0.811 31.154 30.300 0.071 0.000 1.146 224 R HN 0.289 nan 8.270 nan 0.000 0.468 225 P HA -0.046 nan 4.420 nan 0.000 0.266 225 P C -0.378 176.855 177.300 -0.111 0.000 1.195 225 P CA -0.113 62.854 63.100 -0.222 0.000 0.768 225 P CB 0.241 31.800 31.700 -0.236 0.000 0.838 226 F N 2.708 122.503 119.950 -0.259 0.000 2.365 226 F HA -0.171 4.354 4.527 -0.004 0.000 0.300 226 F C 2.070 177.784 175.800 -0.143 0.000 1.090 226 F CA 1.779 59.650 58.000 -0.214 0.000 1.408 226 F CB -0.278 38.596 39.000 -0.211 0.000 1.060 226 F HN 0.266 nan 8.300 nan 0.000 0.534 227 S N -1.366 114.291 115.700 -0.070 0.000 2.447 227 S HA -0.186 4.282 4.470 -0.004 0.000 0.233 227 S C 1.903 176.413 174.600 -0.149 0.000 1.006 227 S CA 1.230 59.372 58.200 -0.097 0.000 0.957 227 S CB -1.437 61.727 63.200 -0.061 0.000 0.773 227 S HN 0.532 nan 8.310 nan 0.000 0.507 228 T N -0.482 113.978 114.554 -0.157 0.000 3.113 228 T HA 0.224 4.572 4.350 -0.004 0.000 0.256 228 T C 0.521 175.122 174.700 -0.166 0.000 1.131 228 T CA -0.105 61.918 62.100 -0.129 0.000 1.074 228 T CB -0.594 68.223 68.868 -0.084 0.000 0.944 228 T HN 0.181 nan 8.240 nan 0.000 0.516 229 V N 2.740 122.479 119.914 -0.291 0.000 2.439 229 V HA 0.191 4.309 4.120 -0.004 0.000 0.271 229 V C 0.483 176.427 176.094 -0.251 0.000 1.040 229 V CA -0.634 61.477 62.300 -0.316 0.000 1.002 229 V CB 0.226 31.689 31.823 -0.600 0.000 1.000 229 V HN 0.413 nan 8.190 nan 0.000 0.477 230 K N 7.359 127.671 120.400 -0.147 0.000 2.298 230 K HA 0.280 4.598 4.320 -0.004 0.000 0.280 230 K C -2.255 174.274 176.600 -0.118 0.000 1.032 230 K CA -1.340 54.879 56.287 -0.112 0.000 0.958 230 K CB 0.602 33.063 32.500 -0.066 0.000 0.978 230 K HN 0.447 nan 8.250 nan 0.000 0.472 231 P HA -0.081 nan 4.420 nan 0.000 0.269 231 P C 0.372 177.601 177.300 -0.120 0.000 1.209 231 P CA 0.048 63.059 63.100 -0.149 0.000 0.776 231 P CB 0.732 32.330 31.700 -0.169 0.000 0.876 232 M N 3.093 122.608 119.600 -0.142 0.000 2.080 232 M HA -0.148 4.329 4.480 -0.004 0.000 0.260 232 M C 0.018 176.368 176.300 0.084 0.000 1.068 232 M CA 1.985 57.267 55.300 -0.031 0.000 1.109 232 M CB -0.125 32.472 32.600 -0.005 0.000 1.342 232 M HN 0.485 nan 8.290 nan 0.000 0.405 233 Y N -2.846 117.419 120.300 -0.058 0.000 2.670 233 Y HA 0.656 5.205 4.550 -0.002 0.000 0.334 233 Y C -0.215 175.659 175.900 -0.043 0.000 1.185 233 Y CA -1.067 57.006 58.100 -0.044 0.000 1.053 233 Y CB 0.250 38.686 38.460 -0.040 0.000 1.298 233 Y HN 0.349 nan 8.280 nan 0.000 0.459 234 G N 0.000 108.877 108.800 0.128 0.000 5.446 234 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 234 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 234 G CA 0.000 45.124 45.100 0.040 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925