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 1zr4_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALFGYARVST SQQSLDIQVR ALKDAGVKAN RIFTDKASGS SSDRKGLDLL DATA SEQUENCE RMKVKEGDVI LVKKLDRLGR DTADMIQLIK EFDAQGVSIR FIDDGISTDS DATA SEQUENCE YIGKMVVTIL SAVAQAERQR ILQRTNEGRQ EAMAKGVVFG RKRKIDRDAV DATA SEQUENCE LNMWQQGLGA SHISKTMNIA RSTVYKVINE SN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.492 177.584 -0.153 0.000 1.274 2 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 2 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 3 L N 1.899 122.972 121.223 -0.250 0.000 2.397 3 L HA 0.691 5.030 4.340 -0.002 0.000 0.271 3 L C -0.521 176.095 176.870 -0.424 0.000 1.148 3 L CA 0.920 55.641 54.840 -0.198 0.000 0.825 3 L CB 0.175 42.157 42.059 -0.129 0.000 1.117 3 L HN 0.613 nan 8.230 nan 0.000 0.456 4 F N 0.383 120.317 119.950 -0.027 0.000 2.599 4 F HA 0.705 5.231 4.527 -0.001 0.000 0.311 4 F C 0.572 176.386 175.800 0.023 0.000 1.076 4 F CA -0.672 57.336 58.000 0.013 0.000 0.937 4 F CB 2.069 41.044 39.000 -0.042 0.000 1.282 4 F HN 0.443 nan 8.300 nan 0.000 0.460 5 G N 0.242 109.225 108.800 0.305 0.000 2.511 5 G HA2 0.588 4.547 3.960 -0.002 0.000 0.318 5 G HA3 0.588 4.547 3.960 -0.002 0.000 0.318 5 G C -2.498 172.580 174.900 0.298 0.000 1.210 5 G CA -0.774 44.457 45.100 0.217 0.000 0.969 5 G HN 0.639 nan 8.290 nan 0.000 0.484 6 Y N -0.258 120.102 120.300 0.099 0.000 2.390 6 Y HA 0.546 5.095 4.550 -0.002 0.000 0.324 6 Y C -0.522 175.426 175.900 0.081 0.000 1.151 6 Y CA -0.681 57.482 58.100 0.105 0.000 1.053 6 Y CB 1.660 40.153 38.460 0.056 0.000 1.277 6 Y HN 0.901 nan 8.280 nan 0.000 0.432 7 A N 6.193 129.070 122.820 0.095 0.000 2.469 7 A HA 0.967 5.285 4.320 -0.002 0.000 0.299 7 A C -1.541 176.117 177.584 0.122 0.000 1.098 7 A CA -0.882 51.256 52.037 0.168 0.000 0.737 7 A CB 2.360 21.400 19.000 0.066 0.000 1.312 7 A HN 0.768 nan 8.150 nan 0.000 0.414 8 R N -0.289 120.322 120.500 0.185 0.000 2.680 8 R HA 0.656 4.995 4.340 -0.002 0.000 0.269 8 R C -2.371 173.998 176.300 0.114 0.000 1.026 8 R CA -0.438 55.769 56.100 0.178 0.000 0.889 8 R CB 2.333 32.824 30.300 0.318 0.000 1.241 8 R HN 1.024 nan 8.270 nan 0.000 0.463 9 V N 1.667 121.632 119.914 0.086 0.000 2.932 9 V HA 0.449 4.568 4.120 -0.002 0.000 0.307 9 V C -0.414 175.712 176.094 0.053 0.000 1.147 9 V CA 0.102 62.438 62.300 0.061 0.000 0.951 9 V CB 2.295 34.143 31.823 0.043 0.000 1.031 9 V HN 0.986 nan 8.190 nan 0.000 0.426 10 S N 2.328 118.054 115.700 0.044 0.000 2.679 10 S HA 0.375 4.844 4.470 -0.002 0.000 0.258 10 S C 0.402 175.018 174.600 0.027 0.000 1.068 10 S CA 0.300 58.522 58.200 0.036 0.000 1.115 10 S CB 0.562 63.784 63.200 0.037 0.000 1.078 10 S HN 0.857 nan 8.310 nan 0.000 0.603 11 T N 1.094 115.663 114.554 0.026 0.000 2.804 11 T HA 0.450 4.799 4.350 -0.002 0.000 0.290 11 T C 0.848 175.559 174.700 0.019 0.000 1.099 11 T CA -0.257 61.855 62.100 0.020 0.000 1.011 11 T CB 1.503 70.382 68.868 0.019 0.000 1.291 11 T HN 0.013 nan 8.240 nan 0.000 0.523 12 S N 0.557 116.266 115.700 0.017 0.000 2.413 12 S HA -0.238 4.231 4.470 -0.002 0.000 0.237 12 S C 1.375 175.984 174.600 0.015 0.000 1.044 12 S CA 1.369 59.578 58.200 0.015 0.000 1.024 12 S CB -0.556 62.652 63.200 0.014 0.000 0.829 12 S HN 0.755 nan 8.310 nan 0.000 0.475 13 Q N 1.819 121.629 119.800 0.017 0.000 3.151 13 Q HA 0.025 4.364 4.340 -0.002 0.000 0.277 13 Q C -0.123 175.888 176.000 0.020 0.000 1.343 13 Q CA -0.104 55.709 55.803 0.018 0.000 0.925 13 Q CB -0.458 28.291 28.738 0.019 0.000 1.771 13 Q HN 0.503 nan 8.270 nan 0.000 0.514 14 Q N 0.910 120.720 119.800 0.017 0.000 2.600 14 Q HA 0.019 4.358 4.340 -0.002 0.000 0.276 14 Q C 0.175 176.184 176.000 0.015 0.000 1.006 14 Q CA 0.046 55.859 55.803 0.016 0.000 0.942 14 Q CB 0.170 28.915 28.738 0.012 0.000 1.383 14 Q HN 0.546 nan 8.270 nan 0.000 0.414 15 S N -0.552 115.159 115.700 0.018 0.000 2.942 15 S HA -0.026 4.443 4.470 -0.002 0.000 0.244 15 S C 1.257 175.869 174.600 0.020 0.000 1.011 15 S CA -0.197 58.014 58.200 0.017 0.000 1.102 15 S CB -0.183 63.029 63.200 0.019 0.000 0.812 15 S HN 0.464 nan 8.310 nan 0.000 0.486 16 L N 1.338 122.572 121.223 0.019 0.000 2.211 16 L HA -0.232 4.107 4.340 -0.002 0.000 0.216 16 L C 1.640 178.518 176.870 0.012 0.000 1.092 16 L CA 1.859 56.709 54.840 0.017 0.000 0.767 16 L CB -0.488 41.575 42.059 0.006 0.000 0.894 16 L HN 0.221 nan 8.230 nan 0.000 0.437 17 D N -0.683 119.722 120.400 0.009 0.000 2.117 17 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 17 D C 2.231 178.538 176.300 0.011 0.000 0.982 17 D CA 1.514 55.517 54.000 0.006 0.000 0.828 17 D CB -0.072 40.730 40.800 0.003 0.000 0.967 17 D HN 0.414 nan 8.370 nan 0.000 0.464 18 I N 0.576 121.156 120.570 0.016 0.000 2.163 18 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 18 I C 2.480 178.613 176.117 0.027 0.000 1.085 18 I CA 1.125 62.437 61.300 0.020 0.000 1.347 18 I CB -0.261 37.752 38.000 0.022 0.000 1.044 18 I HN 0.060 nan 8.210 nan 0.000 0.408 19 Q N 0.204 120.024 119.800 0.034 0.000 2.030 19 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 19 Q C 2.450 178.473 176.000 0.038 0.000 0.986 19 Q CA 1.889 57.720 55.803 0.046 0.000 0.843 19 Q CB -0.243 28.531 28.738 0.060 0.000 0.904 19 Q HN 0.384 nan 8.270 nan 0.000 0.420 20 V N 0.803 120.732 119.914 0.025 0.000 2.490 20 V HA -0.257 3.862 4.120 -0.002 0.000 0.250 20 V C 2.221 178.321 176.094 0.011 0.000 1.061 20 V CA 1.673 63.981 62.300 0.014 0.000 1.064 20 V CB -0.510 31.311 31.823 -0.003 0.000 0.670 20 V HN 0.286 nan 8.190 nan 0.000 0.461 21 R N -0.104 120.402 120.500 0.011 0.000 2.066 21 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 21 R C 2.511 178.818 176.300 0.013 0.000 1.131 21 R CA 1.381 57.486 56.100 0.008 0.000 0.955 21 R CB -0.599 29.705 30.300 0.007 0.000 0.851 21 R HN 0.513 nan 8.270 nan 0.000 0.432 22 A N 1.247 124.079 122.820 0.020 0.000 1.917 22 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 22 A C 2.165 179.763 177.584 0.024 0.000 1.182 22 A CA 1.375 53.426 52.037 0.024 0.000 0.633 22 A CB -0.628 18.392 19.000 0.033 0.000 0.819 22 A HN 0.202 nan 8.150 nan 0.000 0.448 23 L N -0.866 120.374 121.223 0.028 0.000 2.046 23 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 23 L C 2.624 179.502 176.870 0.014 0.000 1.077 23 L CA 1.853 56.710 54.840 0.028 0.000 0.747 23 L CB -0.381 41.703 42.059 0.041 0.000 0.896 23 L HN 0.346 nan 8.230 nan 0.000 0.432 24 K N -0.204 120.201 120.400 0.008 0.000 2.032 24 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 24 K C 1.762 178.360 176.600 -0.003 0.000 1.048 24 K CA 1.624 57.910 56.287 -0.002 0.000 0.927 24 K CB -0.265 32.232 32.500 -0.005 0.000 0.712 24 K HN 0.282 nan 8.250 nan 0.000 0.441 25 D N 0.646 121.046 120.400 0.001 0.000 2.149 25 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 25 D C 1.640 177.940 176.300 0.001 0.000 0.990 25 D CA 1.291 55.292 54.000 0.001 0.000 0.839 25 D CB -0.102 40.702 40.800 0.006 0.000 0.948 25 D HN 0.246 nan 8.370 nan 0.000 0.460 26 A N -0.422 122.399 122.820 0.003 0.000 2.167 26 A HA 0.336 4.655 4.320 -0.002 0.000 0.214 26 A C 1.774 179.353 177.584 -0.008 0.000 1.151 26 A CA 1.366 53.404 52.037 0.001 0.000 0.735 26 A CB -0.009 18.995 19.000 0.006 0.000 0.802 26 A HN 0.303 nan 8.150 nan 0.000 0.467 27 G N -2.061 106.732 108.800 -0.012 0.000 2.168 27 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.197 27 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.197 27 G C -0.002 174.878 174.900 -0.033 0.000 0.997 27 G CA -0.112 44.974 45.100 -0.023 0.000 0.658 27 G HN 0.762 nan 8.290 nan 0.000 0.513 28 V N 2.468 122.366 119.914 -0.026 0.000 2.461 28 V HA 0.421 4.540 4.120 -0.002 0.000 0.275 28 V C 0.517 176.589 176.094 -0.036 0.000 1.047 28 V CA -0.850 61.429 62.300 -0.035 0.000 0.955 28 V CB 1.423 33.244 31.823 -0.004 0.000 0.988 28 V HN 0.234 nan 8.190 nan 0.000 0.471 29 K N 3.573 123.938 120.400 -0.058 0.000 2.298 29 K HA 0.419 4.738 4.320 -0.002 0.000 0.280 29 K C 1.350 177.923 176.600 -0.046 0.000 1.032 29 K CA 0.206 56.461 56.287 -0.054 0.000 0.958 29 K CB 1.175 33.634 32.500 -0.068 0.000 0.978 29 K HN 0.700 nan 8.250 nan 0.000 0.472 30 A N 3.312 126.106 122.820 -0.043 0.000 1.915 30 A HA -0.364 3.955 4.320 -0.002 0.000 0.220 30 A C 1.995 179.537 177.584 -0.071 0.000 1.198 30 A CA 2.505 54.511 52.037 -0.053 0.000 0.647 30 A CB -0.819 18.150 19.000 -0.052 0.000 0.825 30 A HN 0.928 nan 8.150 nan 0.000 0.456 31 N N -0.405 118.257 118.700 -0.063 0.000 2.249 31 N HA -0.254 4.485 4.740 -0.002 0.000 0.201 31 N C 1.095 176.585 175.510 -0.034 0.000 0.970 31 N CA 2.351 55.367 53.050 -0.057 0.000 0.925 31 N CB -0.266 38.192 38.487 -0.049 0.000 1.046 31 N HN 0.625 nan 8.380 nan 0.000 0.526 32 R N -1.221 119.281 120.500 0.002 0.000 2.616 32 R HA 0.385 4.724 4.340 -0.002 0.000 0.427 32 R C -0.557 175.964 176.300 0.369 0.000 1.030 32 R CA -0.288 55.944 56.100 0.221 0.000 1.133 32 R CB 0.729 31.003 30.300 -0.043 0.000 1.444 32 R HN 0.153 nan 8.270 nan 0.000 0.578 33 I N 1.411 122.047 120.570 0.109 0.000 2.395 33 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 33 I C -0.559 175.554 176.117 -0.006 0.000 1.023 33 I CA -0.177 61.200 61.300 0.129 0.000 1.350 33 I CB 0.684 38.693 38.000 0.015 0.000 1.409 33 I HN -0.125 nan 8.210 nan 0.000 0.507 34 F N 3.514 123.429 119.950 -0.059 0.000 2.507 34 F HA 0.446 4.972 4.527 -0.002 0.000 0.325 34 F C 0.350 175.917 175.800 -0.388 0.000 1.116 34 F CA -0.458 57.442 58.000 -0.167 0.000 0.930 34 F CB 2.171 41.096 39.000 -0.126 0.000 1.146 34 F HN 0.219 nan 8.300 nan 0.000 0.447 35 T N 2.697 117.143 114.554 -0.181 0.000 2.876 35 T HA 0.425 4.774 4.350 -0.002 0.000 0.289 35 T C -1.550 173.052 174.700 -0.163 0.000 1.014 35 T CA -0.592 61.375 62.100 -0.221 0.000 0.986 35 T CB 1.508 70.298 68.868 -0.130 0.000 1.021 35 T HN 0.430 nan 8.240 nan 0.000 0.458 36 D N 1.946 122.262 120.400 -0.139 0.000 2.732 36 D HA 0.401 5.040 4.640 -0.002 0.000 0.229 36 D C -1.008 175.302 176.300 0.016 0.000 1.152 36 D CA -0.541 53.446 54.000 -0.022 0.000 0.854 36 D CB 2.067 42.902 40.800 0.059 0.000 1.590 36 D HN 0.580 nan 8.370 nan 0.000 0.468 37 K N 0.148 120.564 120.400 0.026 0.000 2.668 37 K HA 0.688 5.007 4.320 -0.002 0.000 0.246 37 K C -0.746 175.875 176.600 0.034 0.000 0.976 37 K CA -0.905 55.400 56.287 0.030 0.000 0.902 37 K CB 1.679 34.188 32.500 0.015 0.000 1.172 37 K HN 0.261 nan 8.250 nan 0.000 0.452 38 A N 1.983 124.829 122.820 0.043 0.000 2.561 38 A HA 0.004 4.322 4.320 -0.002 0.000 0.251 38 A C 0.958 178.558 177.584 0.026 0.000 1.062 38 A CA 0.206 52.265 52.037 0.037 0.000 0.761 38 A CB 0.325 19.348 19.000 0.039 0.000 0.986 38 A HN 0.835 nan 8.150 nan 0.000 0.510 39 S N 2.273 117.987 115.700 0.022 0.000 2.575 39 S HA 0.361 4.830 4.470 -0.002 0.000 0.215 39 S C 1.353 175.962 174.600 0.014 0.000 0.966 39 S CA 1.148 59.358 58.200 0.016 0.000 0.911 39 S CB -0.406 62.803 63.200 0.014 0.000 0.780 39 S HN 2.384 nan 8.310 nan 0.000 0.514 40 G N 0.619 109.429 108.800 0.016 0.000 2.131 40 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.223 40 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.223 40 G C 0.164 175.070 174.900 0.010 0.000 0.990 40 G CA 0.331 45.438 45.100 0.012 0.000 0.671 40 G HN 0.518 nan 8.290 nan 0.000 0.521 41 S N -1.018 114.690 115.700 0.013 0.000 2.713 41 S HA 0.696 5.165 4.470 -0.002 0.000 0.277 41 S C 1.704 176.312 174.600 0.012 0.000 1.168 41 S CA 0.517 58.724 58.200 0.011 0.000 0.994 41 S CB 1.465 64.673 63.200 0.012 0.000 1.054 41 S HN 0.614 nan 8.310 nan 0.000 0.555 42 S N 1.003 116.708 115.700 0.010 0.000 2.456 42 S HA -0.147 4.322 4.470 -0.002 0.000 0.232 42 S C 0.914 175.521 174.600 0.012 0.000 1.046 42 S CA 2.064 60.269 58.200 0.008 0.000 1.175 42 S CB -0.358 62.846 63.200 0.006 0.000 1.129 42 S HN 0.967 nan 8.310 nan 0.000 0.420 43 S N -0.171 115.538 115.700 0.015 0.000 2.607 43 S HA 0.279 4.748 4.470 -0.002 0.000 0.196 43 S C -1.324 173.293 174.600 0.029 0.000 0.911 43 S CA -0.695 57.519 58.200 0.022 0.000 1.133 43 S CB 0.084 63.294 63.200 0.016 0.000 1.612 43 S HN 0.295 nan 8.310 nan 0.000 0.437 44 D N 3.506 123.924 120.400 0.030 0.000 2.848 44 D HA 0.044 4.683 4.640 -0.002 0.000 0.232 44 D C 0.733 177.062 176.300 0.049 0.000 1.107 44 D CA 0.022 54.042 54.000 0.033 0.000 1.020 44 D CB 0.001 40.816 40.800 0.026 0.000 1.148 44 D HN 0.677 nan 8.370 nan 0.000 0.453 45 R N 0.446 120.983 120.500 0.062 0.000 4.390 45 R HA 0.190 4.529 4.340 -0.002 0.000 0.229 45 R C 0.811 177.170 176.300 0.099 0.000 1.674 45 R CA -0.563 55.595 56.100 0.097 0.000 1.526 45 R CB 0.262 30.638 30.300 0.125 0.000 1.418 45 R HN -0.170 nan 8.270 nan 0.000 0.790 46 K N 0.855 121.300 120.400 0.075 0.000 2.211 46 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 46 K C 1.908 178.567 176.600 0.098 0.000 1.050 46 K CA 1.420 57.749 56.287 0.070 0.000 0.945 46 K CB -0.071 32.461 32.500 0.052 0.000 0.732 46 K HN 0.601 nan 8.250 nan 0.000 0.451 47 G N 1.943 110.808 108.800 0.108 0.000 2.418 47 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 47 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 47 G C 1.523 176.540 174.900 0.194 0.000 1.158 47 G CA 0.373 45.561 45.100 0.147 0.000 0.771 47 G HN 0.175 nan 8.290 nan 0.000 0.545 48 L N 1.283 122.659 121.223 0.256 0.000 1.988 48 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 48 L C 2.185 179.143 176.870 0.147 0.000 1.071 48 L CA 2.148 57.214 54.840 0.377 0.000 0.744 48 L CB -0.925 41.373 42.059 0.397 0.000 0.893 48 L HN 0.138 nan 8.230 nan 0.000 0.433 49 D N -0.203 120.256 120.400 0.097 0.000 2.170 49 D HA -0.269 4.370 4.640 -0.002 0.000 0.193 49 D C 2.275 178.584 176.300 0.014 0.000 1.004 49 D CA 1.652 55.673 54.000 0.036 0.000 0.860 49 D CB -0.256 40.564 40.800 0.033 0.000 0.931 49 D HN 0.306 nan 8.370 nan 0.000 0.448 50 L N 0.694 121.940 121.223 0.038 0.000 2.044 50 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 50 L C 2.434 179.216 176.870 -0.145 0.000 1.075 50 L CA 0.875 55.726 54.840 0.018 0.000 0.747 50 L CB -0.722 41.424 42.059 0.146 0.000 0.903 50 L HN 0.066 nan 8.230 nan 0.000 0.435 51 L N 1.113 122.141 121.223 -0.325 0.000 2.129 51 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 51 L C 2.742 179.371 176.870 -0.402 0.000 1.087 51 L CA 1.779 56.176 54.840 -0.737 0.000 0.757 51 L CB -0.563 41.067 42.059 -0.716 0.000 0.896 51 L HN 0.354 nan 8.230 nan 0.000 0.434 52 R N -1.680 118.748 120.500 -0.120 0.000 2.299 52 R HA -0.027 4.311 4.340 -0.002 0.000 0.197 52 R C 1.841 178.113 176.300 -0.046 0.000 0.971 52 R CA 1.090 57.208 56.100 0.029 0.000 1.030 52 R CB -0.604 29.733 30.300 0.062 0.000 0.932 52 R HN 0.365 nan 8.270 nan 0.000 0.477 53 M N 1.462 121.008 119.600 -0.091 0.000 2.216 53 M HA 0.020 4.499 4.480 -0.002 0.000 0.264 53 M C 1.705 177.955 176.300 -0.084 0.000 1.080 53 M CA 1.608 56.870 55.300 -0.063 0.000 1.153 53 M CB 0.287 32.866 32.600 -0.036 0.000 1.356 53 M HN -0.102 nan 8.290 nan 0.000 0.432 54 K N 0.723 121.030 120.400 -0.155 0.000 2.589 54 K HA 0.121 4.440 4.320 -0.002 0.000 0.204 54 K C -0.830 175.631 176.600 -0.232 0.000 1.029 54 K CA -0.187 56.020 56.287 -0.133 0.000 1.177 54 K CB -0.210 32.252 32.500 -0.063 0.000 0.902 54 K HN 0.278 nan 8.250 nan 0.000 0.501 55 V N -2.246 117.523 119.914 -0.242 0.000 2.581 55 V HA 0.540 4.659 4.120 -0.002 0.000 0.303 55 V C -0.652 175.404 176.094 -0.063 0.000 1.041 55 V CA -1.027 61.129 62.300 -0.239 0.000 0.907 55 V CB 1.781 33.382 31.823 -0.371 0.000 0.994 55 V HN -0.025 nan 8.190 nan 0.000 0.442 56 K N 1.426 121.821 120.400 -0.008 0.000 2.444 56 K HA 0.453 4.772 4.320 -0.002 0.000 0.252 56 K C -0.638 175.974 176.600 0.020 0.000 0.993 56 K CA -0.874 55.424 56.287 0.018 0.000 0.847 56 K CB 2.535 35.057 32.500 0.037 0.000 1.340 56 K HN 0.953 nan 8.250 nan 0.000 0.446 57 E N 0.190 120.401 120.200 0.019 0.000 2.765 57 E HA -0.116 4.232 4.350 -0.002 0.000 0.256 57 E C 0.554 177.163 176.600 0.016 0.000 0.935 57 E CA 1.582 57.991 56.400 0.014 0.000 0.954 57 E CB -0.076 29.632 29.700 0.013 0.000 0.908 57 E HN 0.754 nan 8.360 nan 0.000 0.500 58 G N 3.932 112.737 108.800 0.008 0.000 2.232 58 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.226 58 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.226 58 G C -0.184 174.726 174.900 0.018 0.000 0.996 58 G CA 0.072 45.177 45.100 0.008 0.000 0.626 58 G HN 0.646 nan 8.290 nan 0.000 0.509 59 D N 0.184 120.606 120.400 0.038 0.000 2.362 59 D HA 0.513 5.151 4.640 -0.002 0.000 0.242 59 D C 0.290 176.605 176.300 0.024 0.000 1.132 59 D CA 0.235 54.290 54.000 0.091 0.000 0.907 59 D CB 1.818 42.725 40.800 0.179 0.000 1.195 59 D HN 0.266 nan 8.370 nan 0.000 0.429 60 V N 2.588 122.539 119.914 0.063 0.000 2.525 60 V HA 0.333 4.452 4.120 -0.002 0.000 0.299 60 V C 0.161 176.260 176.094 0.009 0.000 1.034 60 V CA -0.716 61.571 62.300 -0.021 0.000 0.863 60 V CB 1.439 33.243 31.823 -0.031 0.000 0.999 60 V HN 0.351 nan 8.190 nan 0.000 0.423 61 I N 5.190 125.679 120.570 -0.134 0.000 2.428 61 I HA 0.445 4.614 4.170 -0.002 0.000 0.296 61 I C -0.703 175.326 176.117 -0.148 0.000 0.985 61 I CA -0.601 60.627 61.300 -0.122 0.000 1.260 61 I CB 1.658 39.463 38.000 -0.325 0.000 1.389 61 I HN 0.337 nan 8.210 nan 0.000 0.484 62 L N 6.241 127.431 121.223 -0.056 0.000 2.334 62 L HA 0.694 5.033 4.340 -0.002 0.000 0.273 62 L C -0.521 176.322 176.870 -0.046 0.000 1.013 62 L CA -0.540 54.252 54.840 -0.080 0.000 0.816 62 L CB 1.946 43.995 42.059 -0.018 0.000 1.278 62 L HN 0.380 nan 8.230 nan 0.000 0.431 63 V N 2.672 122.530 119.914 -0.093 0.000 2.851 63 V HA 0.374 4.493 4.120 -0.002 0.000 0.307 63 V C 0.482 176.626 176.094 0.083 0.000 1.129 63 V CA -0.645 61.660 62.300 0.008 0.000 0.932 63 V CB 2.023 33.812 31.823 -0.058 0.000 1.024 63 V HN 0.815 nan 8.190 nan 0.000 0.426 64 K N 3.929 124.405 120.400 0.126 0.000 2.025 64 K HA 0.113 4.432 4.320 -0.002 0.000 0.207 64 K C 0.718 177.416 176.600 0.163 0.000 1.049 64 K CA 1.292 57.652 56.287 0.122 0.000 0.933 64 K CB 0.120 32.679 32.500 0.099 0.000 0.714 64 K HN 0.690 nan 8.250 nan 0.000 0.438 65 K N -0.259 120.258 120.400 0.195 0.000 2.482 65 K HA 0.183 4.502 4.320 -0.002 0.000 0.257 65 K C 0.816 177.548 176.600 0.221 0.000 0.969 65 K CA -0.501 55.890 56.287 0.173 0.000 0.842 65 K CB 1.446 34.002 32.500 0.092 0.000 1.359 65 K HN -0.051 nan 8.250 nan 0.000 0.441 66 L N 1.209 122.453 121.223 0.034 0.000 1.978 66 L HA -0.286 4.053 4.340 -0.002 0.000 0.218 66 L C 1.649 178.530 176.870 0.018 0.000 1.075 66 L CA 2.189 56.947 54.840 -0.137 0.000 0.767 66 L CB -0.323 41.552 42.059 -0.305 0.000 0.890 66 L HN 0.794 nan 8.230 nan 0.000 0.434 67 D N -1.083 119.323 120.400 0.011 0.000 2.392 67 D HA -0.142 4.497 4.640 -0.002 0.000 0.228 67 D C 1.802 178.136 176.300 0.058 0.000 1.003 67 D CA 0.528 54.543 54.000 0.024 0.000 0.917 67 D CB -0.062 40.746 40.800 0.013 0.000 0.890 67 D HN 0.202 nan 8.370 nan 0.000 0.532 68 R N 0.155 120.712 120.500 0.095 0.000 2.060 68 R HA 0.048 4.387 4.340 -0.002 0.000 0.218 68 R C 2.254 178.588 176.300 0.056 0.000 1.200 68 R CA 0.173 56.339 56.100 0.110 0.000 0.935 68 R CB -1.590 28.805 30.300 0.159 0.000 0.814 68 R HN 0.217 nan 8.270 nan 0.000 0.460 69 L N 0.663 121.887 121.223 0.002 0.000 2.064 69 L HA -0.205 4.134 4.340 -0.002 0.000 0.234 69 L C 0.781 177.623 176.870 -0.046 0.000 1.103 69 L CA 2.449 57.214 54.840 -0.124 0.000 0.824 69 L CB -1.115 40.952 42.059 0.014 0.000 0.919 69 L HN 0.447 nan 8.230 nan 0.000 0.447 70 G N -2.228 106.586 108.800 0.023 0.000 2.417 70 G HA2 0.460 4.418 3.960 -0.002 0.000 0.320 70 G HA3 0.460 4.418 3.960 -0.002 0.000 0.320 70 G C 0.387 175.295 174.900 0.013 0.000 1.204 70 G CA -0.422 44.687 45.100 0.014 0.000 0.923 70 G HN 0.271 nan 8.290 nan 0.000 0.466 71 R N 1.121 121.627 120.500 0.011 0.000 2.064 71 R HA 0.025 4.364 4.340 -0.002 0.000 0.228 71 R C 0.520 176.822 176.300 0.002 0.000 1.144 71 R CA 1.190 57.297 56.100 0.011 0.000 0.932 71 R CB -0.145 30.162 30.300 0.012 0.000 0.833 71 R HN 0.703 nan 8.270 nan 0.000 0.429 72 D N -0.594 119.805 120.400 -0.002 0.000 2.457 72 D HA 0.098 4.737 4.640 -0.002 0.000 0.240 72 D C 0.095 176.390 176.300 -0.008 0.000 1.041 72 D CA -0.435 53.561 54.000 -0.006 0.000 0.861 72 D CB 1.937 42.733 40.800 -0.006 0.000 1.394 72 D HN -0.170 nan 8.370 nan 0.000 0.473 73 T N 1.393 115.940 114.554 -0.011 0.000 2.737 73 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 73 T C 1.854 176.549 174.700 -0.008 0.000 1.040 73 T CA 2.000 64.093 62.100 -0.012 0.000 1.142 73 T CB -0.287 68.572 68.868 -0.015 0.000 0.861 73 T HN 0.644 nan 8.240 nan 0.000 0.456 74 A N 1.934 124.749 122.820 -0.010 0.000 1.841 74 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 74 A C 2.075 179.651 177.584 -0.014 0.000 1.199 74 A CA 2.353 54.383 52.037 -0.011 0.000 0.621 74 A CB -1.240 17.753 19.000 -0.012 0.000 0.835 74 A HN 0.597 nan 8.150 nan 0.000 0.445 75 D N -1.274 119.117 120.400 -0.015 0.000 2.133 75 D HA -0.232 4.407 4.640 -0.002 0.000 0.192 75 D C 1.960 178.248 176.300 -0.020 0.000 1.001 75 D CA 2.057 56.044 54.000 -0.021 0.000 0.844 75 D CB -0.165 40.626 40.800 -0.017 0.000 0.944 75 D HN 0.336 nan 8.370 nan 0.000 0.447 76 M N -0.117 119.480 119.600 -0.006 0.000 2.082 76 M HA -0.159 4.319 4.480 -0.002 0.000 0.258 76 M C 2.343 178.656 176.300 0.022 0.000 1.069 76 M CA 1.323 56.631 55.300 0.014 0.000 1.102 76 M CB -0.445 32.165 32.600 0.017 0.000 1.336 76 M HN 0.290 nan 8.290 nan 0.000 0.404 77 I N -0.651 119.926 120.570 0.010 0.000 2.252 77 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 77 I C 2.589 178.708 176.117 0.003 0.000 1.102 77 I CA 0.906 62.216 61.300 0.016 0.000 1.385 77 I CB -0.471 37.534 38.000 0.009 0.000 1.064 77 I HN 0.333 nan 8.210 nan 0.000 0.414 78 Q N 0.653 120.441 119.800 -0.020 0.000 2.061 78 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 78 Q C 2.420 178.369 176.000 -0.085 0.000 0.984 78 Q CA 1.732 57.508 55.803 -0.046 0.000 0.846 78 Q CB -0.576 28.130 28.738 -0.053 0.000 0.902 78 Q HN 0.497 nan 8.270 nan 0.000 0.421 79 L N 0.030 121.193 121.223 -0.101 0.000 2.081 79 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 79 L C 2.324 179.107 176.870 -0.146 0.000 1.080 79 L CA 1.018 55.734 54.840 -0.206 0.000 0.754 79 L CB -0.255 41.728 42.059 -0.127 0.000 0.893 79 L HN 0.204 nan 8.230 nan 0.000 0.433 80 I N -0.939 119.650 120.570 0.032 0.000 2.235 80 I HA -0.290 3.879 4.170 -0.002 0.000 0.241 80 I C 2.548 178.711 176.117 0.076 0.000 1.085 80 I CA 0.978 62.357 61.300 0.132 0.000 1.378 80 I CB -0.307 37.776 38.000 0.139 0.000 1.076 80 I HN 0.171 nan 8.210 nan 0.000 0.415 81 K N 1.110 121.528 120.400 0.030 0.000 2.107 81 K HA -0.282 4.037 4.320 -0.002 0.000 0.211 81 K C 1.866 178.460 176.600 -0.011 0.000 1.049 81 K CA 1.977 58.273 56.287 0.014 0.000 0.927 81 K CB -0.018 32.480 32.500 -0.003 0.000 0.714 81 K HN 0.401 nan 8.250 nan 0.000 0.452 82 E N -0.350 119.802 120.200 -0.081 0.000 2.001 82 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 82 E C 2.024 178.584 176.600 -0.067 0.000 0.994 82 E CA 1.421 57.738 56.400 -0.139 0.000 0.815 82 E CB -0.385 29.138 29.700 -0.296 0.000 0.770 82 E HN 0.316 nan 8.360 nan 0.000 0.453 83 F N 1.540 121.464 119.950 -0.043 0.000 2.141 83 F HA -0.304 4.222 4.527 -0.001 0.000 0.300 83 F C 2.297 178.073 175.800 -0.039 0.000 1.079 83 F CA 1.153 59.120 58.000 -0.055 0.000 1.264 83 F CB -0.161 38.799 39.000 -0.067 0.000 1.011 83 F HN 0.112 nan 8.300 nan 0.000 0.487 84 D N 0.040 120.541 120.400 0.167 0.000 2.078 84 D HA -0.175 4.464 4.640 -0.002 0.000 0.193 84 D C 2.220 178.558 176.300 0.062 0.000 0.990 84 D CA 1.416 55.471 54.000 0.093 0.000 0.827 84 D CB -0.303 40.543 40.800 0.077 0.000 0.975 84 D HN 0.125 nan 8.370 nan 0.000 0.451 85 A N 0.050 122.899 122.820 0.049 0.000 1.997 85 A HA -0.308 4.011 4.320 -0.002 0.000 0.221 85 A C 2.154 179.757 177.584 0.032 0.000 1.172 85 A CA 2.042 54.098 52.037 0.032 0.000 0.645 85 A CB -0.881 18.127 19.000 0.014 0.000 0.813 85 A HN 0.441 nan 8.150 nan 0.000 0.454 86 Q N -1.977 117.853 119.800 0.050 0.000 2.378 86 Q HA 0.196 4.535 4.340 -0.002 0.000 0.205 86 Q C 1.008 177.032 176.000 0.040 0.000 0.954 86 Q CA 0.694 56.527 55.803 0.050 0.000 0.901 86 Q CB -0.100 28.693 28.738 0.091 0.000 0.981 86 Q HN 0.998 nan 8.270 nan 0.000 0.483 87 G N 0.417 109.240 108.800 0.038 0.000 2.165 87 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.226 87 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.226 87 G C -0.299 174.604 174.900 0.006 0.000 1.035 87 G CA 0.221 45.331 45.100 0.018 0.000 0.744 87 G HN 0.562 nan 8.290 nan 0.000 0.501 88 V N -1.917 118.002 119.914 0.009 0.000 2.823 88 V HA 0.998 5.117 4.120 -0.002 0.000 0.312 88 V C -0.045 176.002 176.094 -0.078 0.000 1.072 88 V CA 0.170 62.438 62.300 -0.053 0.000 0.937 88 V CB 2.226 33.975 31.823 -0.123 0.000 1.013 88 V HN 1.547 nan 8.190 nan 0.000 0.430 89 S N 4.272 119.895 115.700 -0.128 0.000 2.568 89 S HA 0.840 5.309 4.470 -0.002 0.000 0.293 89 S C -0.754 173.723 174.600 -0.205 0.000 1.089 89 S CA -0.854 57.273 58.200 -0.121 0.000 0.945 89 S CB 1.703 64.858 63.200 -0.075 0.000 1.077 89 S HN 0.876 nan 8.310 nan 0.000 0.485 90 I N 1.467 121.918 120.570 -0.198 0.000 2.441 90 I HA 0.529 4.698 4.170 -0.002 0.000 0.295 90 I C 0.245 176.190 176.117 -0.287 0.000 0.994 90 I CA -0.656 60.444 61.300 -0.332 0.000 1.144 90 I CB 1.667 39.400 38.000 -0.444 0.000 1.314 90 I HN 0.559 nan 8.210 nan 0.000 0.445 91 R N 5.966 126.271 120.500 -0.326 0.000 2.360 91 R HA 0.482 4.821 4.340 -0.002 0.000 0.318 91 R C -1.756 174.393 176.300 -0.251 0.000 0.950 91 R CA -0.593 55.403 56.100 -0.173 0.000 0.837 91 R CB 0.995 31.246 30.300 -0.083 0.000 1.165 91 R HN 0.377 nan 8.270 nan 0.000 0.458 92 F N 5.142 125.090 119.950 -0.003 0.000 2.411 92 F HA 0.301 4.826 4.527 -0.002 0.000 0.350 92 F C 1.564 177.369 175.800 0.008 0.000 1.114 92 F CA -0.645 57.358 58.000 0.005 0.000 1.135 92 F CB 1.096 40.098 39.000 0.003 0.000 1.120 92 F HN 0.414 nan 8.300 nan 0.000 0.495 93 I N 0.922 121.592 120.570 0.166 0.000 2.162 93 I HA -0.176 3.993 4.170 -0.002 0.000 0.238 93 I C 1.465 177.638 176.117 0.093 0.000 1.076 93 I CA 1.135 62.495 61.300 0.100 0.000 1.353 93 I CB -0.240 37.801 38.000 0.069 0.000 1.063 93 I HN 0.492 nan 8.210 nan 0.000 0.408 94 D N 1.003 121.461 120.400 0.097 0.000 2.144 94 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 94 D C 1.760 178.093 176.300 0.054 0.000 0.978 94 D CA 1.130 55.169 54.000 0.066 0.000 0.833 94 D CB -0.277 40.558 40.800 0.058 0.000 0.961 94 D HN 0.302 nan 8.370 nan 0.000 0.470 95 D N -0.335 120.106 120.400 0.068 0.000 2.317 95 D HA 0.027 4.666 4.640 -0.002 0.000 0.211 95 D C 1.217 177.541 176.300 0.040 0.000 0.966 95 D CA 0.881 54.895 54.000 0.022 0.000 0.876 95 D CB 0.192 40.958 40.800 -0.057 0.000 0.927 95 D HN 0.240 nan 8.370 nan 0.000 0.519 96 G N 2.014 110.861 108.800 0.078 0.000 2.323 96 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.292 96 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.292 96 G C 0.369 175.310 174.900 0.069 0.000 1.040 96 G CA 0.883 46.023 45.100 0.067 0.000 0.942 96 G HN 0.476 nan 8.290 nan 0.000 0.506 97 I N -3.524 117.113 120.570 0.111 0.000 3.102 97 I HA 0.912 5.080 4.170 -0.002 0.000 0.310 97 I C -0.293 175.941 176.117 0.196 0.000 1.246 97 I CA -0.649 60.717 61.300 0.110 0.000 0.979 97 I CB 2.101 40.142 38.000 0.069 0.000 1.267 97 I HN 0.644 nan 8.210 nan 0.000 0.451 98 S N -0.028 115.757 115.700 0.142 0.000 2.569 98 S HA 0.391 4.860 4.470 -0.002 0.000 0.280 98 S C 0.458 175.123 174.600 0.109 0.000 1.111 98 S CA 0.168 58.450 58.200 0.137 0.000 0.887 98 S CB 1.690 64.918 63.200 0.047 0.000 1.095 98 S HN 0.952 nan 8.310 nan 0.000 0.476 99 T N -1.402 113.215 114.554 0.106 0.000 3.163 99 T HA -0.026 4.323 4.350 -0.002 0.000 0.260 99 T C 1.098 175.806 174.700 0.012 0.000 1.156 99 T CA 1.141 63.289 62.100 0.080 0.000 1.072 99 T CB -0.659 68.267 68.868 0.096 0.000 0.937 99 T HN 0.620 nan 8.240 nan 0.000 0.528 100 D N 2.718 123.111 120.400 -0.010 0.000 2.268 100 D HA -0.150 4.489 4.640 -0.002 0.000 0.189 100 D C 1.250 177.491 176.300 -0.098 0.000 1.010 100 D CA 1.899 55.871 54.000 -0.047 0.000 0.862 100 D CB -0.358 40.422 40.800 -0.032 0.000 0.943 100 D HN 0.715 nan 8.370 nan 0.000 0.451 101 S N -2.434 113.214 115.700 -0.087 0.000 2.766 101 S HA 0.336 4.805 4.470 -0.002 0.000 0.307 101 S C 1.020 175.552 174.600 -0.113 0.000 1.121 101 S CA -0.738 57.369 58.200 -0.154 0.000 0.980 101 S CB 0.514 63.675 63.200 -0.065 0.000 1.159 101 S HN 0.223 nan 8.310 nan 0.000 0.546 102 Y N -0.184 120.128 120.300 0.020 0.000 2.163 102 Y HA -0.022 4.527 4.550 -0.002 0.000 0.288 102 Y C 2.241 178.151 175.900 0.017 0.000 1.136 102 Y CA 0.978 59.089 58.100 0.018 0.000 1.147 102 Y CB -0.396 38.072 38.460 0.013 0.000 0.987 102 Y HN 0.477 nan 8.280 nan 0.000 0.509 103 I N 0.208 120.884 120.570 0.176 0.000 2.286 103 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 103 I C 2.576 178.736 176.117 0.072 0.000 1.115 103 I CA 1.532 62.892 61.300 0.100 0.000 1.392 103 I CB -1.065 36.979 38.000 0.073 0.000 1.065 103 I HN 0.240 nan 8.210 nan 0.000 0.418 104 G N 0.545 109.384 108.800 0.064 0.000 2.628 104 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 104 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 104 G C 1.726 176.666 174.900 0.067 0.000 1.240 104 G CA 1.099 46.233 45.100 0.056 0.000 0.792 104 G HN 0.329 nan 8.290 nan 0.000 0.593 105 K N -0.269 120.180 120.400 0.082 0.000 2.059 105 K HA -0.183 4.135 4.320 -0.002 0.000 0.212 105 K C 2.535 179.172 176.600 0.062 0.000 1.050 105 K CA 1.744 58.083 56.287 0.087 0.000 0.927 105 K CB -0.355 32.210 32.500 0.109 0.000 0.714 105 K HN 0.405 nan 8.250 nan 0.000 0.447 106 M N 1.059 120.698 119.600 0.064 0.000 2.073 106 M HA -0.237 4.241 4.480 -0.002 0.000 0.258 106 M C 2.051 178.360 176.300 0.016 0.000 1.070 106 M CA 1.819 57.143 55.300 0.039 0.000 1.103 106 M CB -0.159 32.466 32.600 0.041 0.000 1.321 106 M HN -0.004 nan 8.290 nan 0.000 0.405 107 V N 0.077 120.000 119.914 0.015 0.000 2.332 107 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 107 V C 2.415 178.486 176.094 -0.038 0.000 1.055 107 V CA 1.802 64.097 62.300 -0.007 0.000 1.038 107 V CB -0.780 31.043 31.823 -0.001 0.000 0.651 107 V HN 0.477 nan 8.190 nan 0.000 0.450 108 V N -0.249 119.641 119.914 -0.040 0.000 2.219 108 V HA -0.356 3.763 4.120 -0.002 0.000 0.248 108 V C 2.550 178.600 176.094 -0.074 0.000 1.053 108 V CA 2.853 65.094 62.300 -0.098 0.000 1.009 108 V CB -1.336 30.458 31.823 -0.047 0.000 0.636 108 V HN 0.593 nan 8.190 nan 0.000 0.445 109 T N 0.227 114.766 114.554 -0.025 0.000 2.653 109 T HA -0.237 4.112 4.350 -0.002 0.000 0.268 109 T C 1.746 176.429 174.700 -0.029 0.000 1.035 109 T CA 2.213 64.302 62.100 -0.018 0.000 1.154 109 T CB -0.372 68.498 68.868 0.003 0.000 0.862 109 T HN 0.330 nan 8.240 nan 0.000 0.441 110 I N 0.498 121.052 120.570 -0.027 0.000 2.113 110 I HA -0.168 4.001 4.170 -0.002 0.000 0.238 110 I C 2.365 178.457 176.117 -0.042 0.000 1.070 110 I CA 1.427 62.710 61.300 -0.028 0.000 1.332 110 I CB -0.496 37.491 38.000 -0.021 0.000 1.044 110 I HN 0.217 nan 8.210 nan 0.000 0.402 111 L N 0.641 121.828 121.223 -0.060 0.000 2.043 111 L HA -0.249 4.089 4.340 -0.002 0.000 0.212 111 L C 2.843 179.668 176.870 -0.076 0.000 1.075 111 L CA 1.896 56.692 54.840 -0.073 0.000 0.752 111 L CB -0.900 41.098 42.059 -0.102 0.000 0.891 111 L HN 0.402 nan 8.230 nan 0.000 0.432 112 S N 0.138 115.786 115.700 -0.088 0.000 2.382 112 S HA -0.160 4.308 4.470 -0.002 0.000 0.228 112 S C 2.179 176.753 174.600 -0.044 0.000 1.027 112 S CA 0.835 58.993 58.200 -0.071 0.000 0.991 112 S CB -0.450 62.706 63.200 -0.072 0.000 0.823 112 S HN 0.354 nan 8.310 nan 0.000 0.469 113 A N 1.404 124.202 122.820 -0.037 0.000 1.933 113 A HA 0.080 4.399 4.320 -0.002 0.000 0.218 113 A C 2.394 179.963 177.584 -0.024 0.000 1.175 113 A CA 1.643 53.665 52.037 -0.026 0.000 0.628 113 A CB -1.031 17.956 19.000 -0.021 0.000 0.814 113 A HN 0.500 nan 8.150 nan 0.000 0.444 114 V N -0.276 119.622 119.914 -0.028 0.000 2.453 114 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 114 V C 2.964 179.044 176.094 -0.023 0.000 1.048 114 V CA 1.658 63.944 62.300 -0.023 0.000 1.049 114 V CB -1.253 30.555 31.823 -0.025 0.000 0.672 114 V HN 0.606 nan 8.190 nan 0.000 0.457 115 A N -0.300 122.502 122.820 -0.029 0.000 1.845 115 A HA -0.311 4.008 4.320 -0.002 0.000 0.215 115 A C 2.256 179.829 177.584 -0.019 0.000 1.195 115 A CA 2.121 54.142 52.037 -0.026 0.000 0.616 115 A CB -0.694 18.285 19.000 -0.035 0.000 0.832 115 A HN 0.535 nan 8.150 nan 0.000 0.443 116 Q N -0.570 119.219 119.800 -0.020 0.000 2.133 116 Q HA -0.219 4.120 4.340 -0.002 0.000 0.208 116 Q C 2.142 178.135 176.000 -0.012 0.000 0.991 116 Q CA 2.156 57.950 55.803 -0.015 0.000 0.867 116 Q CB -0.402 28.327 28.738 -0.015 0.000 0.911 116 Q HN 0.640 nan 8.270 nan 0.000 0.417 117 A N 0.393 123.205 122.820 -0.013 0.000 1.851 117 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 117 A C 1.909 179.488 177.584 -0.009 0.000 1.195 117 A CA 1.841 53.872 52.037 -0.010 0.000 0.622 117 A CB -0.723 18.271 19.000 -0.011 0.000 0.831 117 A HN 0.422 nan 8.150 nan 0.000 0.444 118 E N -0.846 119.348 120.200 -0.010 0.000 2.268 118 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 118 E C 2.132 178.728 176.600 -0.006 0.000 0.995 118 E CA 0.644 57.040 56.400 -0.007 0.000 0.836 118 E CB -0.159 29.537 29.700 -0.008 0.000 0.763 118 E HN 0.445 nan 8.360 nan 0.000 0.491 119 R N 0.389 120.885 120.500 -0.007 0.000 2.148 119 R HA -0.061 4.278 4.340 -0.002 0.000 0.223 119 R C 1.638 177.935 176.300 -0.004 0.000 1.088 119 R CA 1.222 57.319 56.100 -0.005 0.000 0.985 119 R CB 0.039 30.336 30.300 -0.005 0.000 0.880 119 R HN 0.304 nan 8.270 nan 0.000 0.451 120 Q N -0.293 119.503 119.800 -0.005 0.000 2.096 120 Q HA -0.052 4.287 4.340 -0.002 0.000 0.197 120 Q C 2.188 178.185 176.000 -0.004 0.000 0.964 120 Q CA 0.918 56.718 55.803 -0.005 0.000 0.838 120 Q CB -0.181 28.553 28.738 -0.006 0.000 0.906 120 Q HN 0.133 nan 8.270 nan 0.000 0.444 121 R N 1.021 121.519 120.500 -0.004 0.000 2.096 121 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 121 R C 1.855 178.154 176.300 -0.002 0.000 1.127 121 R CA 1.126 57.225 56.100 -0.003 0.000 0.968 121 R CB -0.150 30.148 30.300 -0.003 0.000 0.861 121 R HN 0.265 nan 8.270 nan 0.000 0.440 122 I N 1.178 121.747 120.570 -0.001 0.000 2.315 122 I HA -0.251 3.917 4.170 -0.002 0.000 0.248 122 I C 2.503 178.620 176.117 -0.000 0.000 1.117 122 I CA 0.762 62.062 61.300 0.000 0.000 1.404 122 I CB -0.949 37.052 38.000 0.001 0.000 1.071 122 I HN 0.226 nan 8.210 nan 0.000 0.419 123 L N 0.312 121.534 121.223 -0.003 0.000 2.017 123 L HA -0.253 4.085 4.340 -0.002 0.000 0.208 123 L C 2.766 179.632 176.870 -0.006 0.000 1.073 123 L CA 1.529 56.366 54.840 -0.005 0.000 0.745 123 L CB -0.336 41.719 42.059 -0.007 0.000 0.894 123 L HN 0.277 nan 8.230 nan 0.000 0.432 124 Q N -0.576 119.221 119.800 -0.005 0.000 2.170 124 Q HA -0.282 4.057 4.340 -0.002 0.000 0.203 124 Q C 2.259 178.258 176.000 -0.001 0.000 0.976 124 Q CA 1.442 57.242 55.803 -0.004 0.000 0.858 124 Q CB 0.094 28.830 28.738 -0.003 0.000 0.907 124 Q HN 0.262 nan 8.270 nan 0.000 0.433 125 R N -0.248 120.253 120.500 0.001 0.000 2.066 125 R HA -0.067 4.271 4.340 -0.002 0.000 0.232 125 R C 2.098 178.402 176.300 0.007 0.000 1.131 125 R CA 2.231 58.333 56.100 0.004 0.000 0.955 125 R CB -0.682 29.621 30.300 0.005 0.000 0.851 125 R HN 0.220 nan 8.270 nan 0.000 0.432 126 T N 0.867 115.424 114.554 0.005 0.000 2.720 126 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 126 T C 1.591 176.293 174.700 0.002 0.000 1.037 126 T CA 1.536 63.640 62.100 0.006 0.000 1.144 126 T CB -0.377 68.491 68.868 0.000 0.000 0.864 126 T HN 0.314 nan 8.240 nan 0.000 0.444 127 N N 0.713 119.410 118.700 -0.005 0.000 2.171 127 N HA -0.076 4.663 4.740 -0.002 0.000 0.184 127 N C 1.914 177.424 175.510 0.000 0.000 1.021 127 N CA 1.017 54.060 53.050 -0.011 0.000 0.854 127 N CB -0.002 38.475 38.487 -0.015 0.000 0.994 127 N HN 0.537 nan 8.380 nan 0.000 0.426 128 E N -0.313 119.891 120.200 0.006 0.000 2.118 128 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 128 E C 1.833 178.447 176.600 0.023 0.000 0.992 128 E CA 1.020 57.428 56.400 0.012 0.000 0.804 128 E CB -0.226 29.480 29.700 0.010 0.000 0.741 128 E HN 0.389 nan 8.360 nan 0.000 0.458 129 G N 0.994 109.809 108.800 0.026 0.000 2.443 129 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.219 129 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.219 129 G C 1.477 176.418 174.900 0.069 0.000 1.131 129 G CA 0.045 45.169 45.100 0.041 0.000 0.775 129 G HN 0.035 nan 8.290 nan 0.000 0.547 130 R N -0.072 120.463 120.500 0.059 0.000 2.127 130 R HA -0.032 4.307 4.340 -0.002 0.000 0.238 130 R C 2.375 178.749 176.300 0.122 0.000 1.134 130 R CA 0.910 57.062 56.100 0.087 0.000 0.975 130 R CB -0.308 29.982 30.300 -0.017 0.000 0.865 130 R HN 0.308 nan 8.270 nan 0.000 0.447 131 Q N 0.492 120.335 119.800 0.072 0.000 2.269 131 Q HA -0.080 4.259 4.340 -0.002 0.000 0.201 131 Q C 1.704 177.741 176.000 0.063 0.000 0.946 131 Q CA 1.035 56.878 55.803 0.067 0.000 0.877 131 Q CB 0.163 28.924 28.738 0.039 0.000 0.963 131 Q HN 0.637 nan 8.270 nan 0.000 0.472 132 E N -1.064 119.169 120.200 0.055 0.000 2.482 132 E HA 0.084 4.433 4.350 -0.002 0.000 0.196 132 E C 1.104 177.728 176.600 0.040 0.000 1.047 132 E CA 0.767 57.191 56.400 0.040 0.000 0.869 132 E CB 0.209 29.927 29.700 0.029 0.000 0.836 132 E HN 0.135 nan 8.360 nan 0.000 0.520 133 A N 0.455 123.313 122.820 0.064 0.000 2.358 133 A HA 0.261 4.580 4.320 -0.002 0.000 0.223 133 A C 1.832 179.438 177.584 0.036 0.000 1.218 133 A CA 0.091 52.151 52.037 0.038 0.000 0.942 133 A CB 0.020 19.045 19.000 0.041 0.000 1.005 133 A HN 0.237 nan 8.150 nan 0.000 0.514 134 M N 0.456 120.134 119.600 0.131 0.000 2.098 134 M HA 0.121 4.599 4.480 -0.002 0.000 0.262 134 M C 1.959 178.304 176.300 0.075 0.000 1.072 134 M CA 2.243 57.651 55.300 0.179 0.000 1.133 134 M CB -0.252 32.493 32.600 0.242 0.000 1.344 134 M HN 0.282 nan 8.290 nan 0.000 0.414 135 A N -0.528 122.325 122.820 0.055 0.000 2.072 135 A HA -0.051 4.267 4.320 -0.002 0.000 0.216 135 A C 2.158 179.748 177.584 0.011 0.000 1.156 135 A CA 1.309 53.364 52.037 0.030 0.000 0.701 135 A CB -0.729 18.288 19.000 0.028 0.000 0.816 135 A HN 0.609 nan 8.150 nan 0.000 0.458 136 K N -0.895 119.508 120.400 0.005 0.000 2.057 136 K HA -0.041 4.277 4.320 -0.002 0.000 0.207 136 K C 1.120 177.703 176.600 -0.028 0.000 1.049 136 K CA 1.532 57.812 56.287 -0.011 0.000 0.931 136 K CB -0.232 32.260 32.500 -0.014 0.000 0.714 136 K HN 0.655 nan 8.250 nan 0.000 0.440 137 G N -0.445 108.327 108.800 -0.047 0.000 2.321 137 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.174 137 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.174 137 G C -0.447 174.380 174.900 -0.122 0.000 1.008 137 G CA -0.116 44.946 45.100 -0.065 0.000 0.739 137 G HN 0.122 nan 8.290 nan 0.000 0.502 138 V N 1.929 121.729 119.914 -0.190 0.000 2.521 138 V HA 0.391 4.510 4.120 -0.002 0.000 0.286 138 V C 1.130 176.927 176.094 -0.496 0.000 1.034 138 V CA -0.409 61.700 62.300 -0.318 0.000 1.045 138 V CB 1.428 33.033 31.823 -0.363 0.000 0.974 138 V HN 0.272 nan 8.190 nan 0.000 0.480 139 V N 5.867 125.560 119.914 -0.368 0.000 2.530 139 V HA 0.374 4.493 4.120 -0.002 0.000 0.282 139 V C -0.115 175.758 176.094 -0.368 0.000 1.048 139 V CA -0.227 61.905 62.300 -0.281 0.000 0.997 139 V CB 0.504 32.254 31.823 -0.122 0.000 0.987 139 V HN 0.593 nan 8.190 nan 0.000 0.477 140 F N 2.063 122.013 119.950 -0.001 0.000 2.432 140 F HA 0.845 5.371 4.527 -0.002 0.000 0.329 140 F C 0.891 176.690 175.800 -0.001 0.000 1.076 140 F CA 0.570 58.569 58.000 -0.001 0.000 1.018 140 F CB 1.984 40.983 39.000 -0.000 0.000 1.201 140 F HN 0.900 nan 8.300 nan 0.000 0.489 141 G N 1.419 110.356 108.800 0.228 0.000 2.408 141 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.682 141 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.682 141 G C -1.424 173.521 174.900 0.075 0.000 1.303 141 G CA -1.282 43.889 45.100 0.119 0.000 0.966 141 G HN 0.802 nan 8.290 nan 0.000 0.560 142 R N 0.752 121.282 120.500 0.049 0.000 2.489 142 R HA 0.277 4.616 4.340 -0.002 0.000 0.287 142 R C 0.477 176.791 176.300 0.024 0.000 1.053 142 R CA 0.000 56.120 56.100 0.032 0.000 1.036 142 R CB 0.160 30.474 30.300 0.023 0.000 0.966 142 R HN 0.483 nan 8.270 nan 0.000 0.432 143 K N 3.993 124.403 120.400 0.017 0.000 2.448 143 K HA 0.014 4.333 4.320 -0.002 0.000 0.278 143 K C 0.136 176.739 176.600 0.005 0.000 1.009 143 K CA 0.240 56.532 56.287 0.009 0.000 0.995 143 K CB 0.596 33.098 32.500 0.004 0.000 0.917 143 K HN 0.501 nan 8.250 nan 0.000 0.481 144 R N 2.257 122.758 120.500 0.002 0.000 2.643 144 R HA -0.020 4.319 4.340 -0.002 0.000 0.270 144 R C 0.750 177.048 176.300 -0.003 0.000 1.061 144 R CA 0.601 56.700 56.100 -0.001 0.000 1.107 144 R CB 0.492 30.790 30.300 -0.004 0.000 0.999 144 R HN 0.607 nan 8.270 nan 0.000 0.460 145 K N 1.266 121.663 120.400 -0.005 0.000 2.550 145 K HA 0.220 4.539 4.320 -0.002 0.000 0.205 145 K C 0.169 176.764 176.600 -0.008 0.000 1.429 145 K CA 0.007 56.291 56.287 -0.005 0.000 0.997 145 K CB 0.610 33.107 32.500 -0.004 0.000 1.328 145 K HN 0.396 nan 8.250 nan 0.000 0.546 146 I N 2.576 123.140 120.570 -0.011 0.000 2.529 146 I HA 0.016 4.185 4.170 -0.002 0.000 0.284 146 I C -0.049 176.059 176.117 -0.015 0.000 1.082 146 I CA -0.350 60.941 61.300 -0.015 0.000 1.406 146 I CB 0.559 38.547 38.000 -0.020 0.000 1.405 146 I HN 0.001 nan 8.210 nan 0.000 0.548 147 D N 5.451 125.842 120.400 -0.014 0.000 2.398 147 D HA 0.059 4.698 4.640 -0.002 0.000 0.250 147 D C 1.055 177.347 176.300 -0.013 0.000 1.287 147 D CA 0.165 54.158 54.000 -0.011 0.000 0.992 147 D CB 0.408 41.203 40.800 -0.009 0.000 1.071 147 D HN 0.325 nan 8.370 nan 0.000 0.514 148 R N 2.058 122.550 120.500 -0.014 0.000 2.323 148 R HA 0.005 4.343 4.340 -0.002 0.000 0.198 148 R C 0.201 176.497 176.300 -0.007 0.000 0.988 148 R CA 0.401 56.491 56.100 -0.016 0.000 1.041 148 R CB 0.398 30.686 30.300 -0.019 0.000 0.926 148 R HN 0.428 nan 8.270 nan 0.000 0.476 149 D N -0.219 120.180 120.400 -0.001 0.000 2.336 149 D HA 0.098 4.736 4.640 -0.002 0.000 0.228 149 D C 0.739 177.046 176.300 0.011 0.000 1.120 149 D CA 0.250 54.254 54.000 0.006 0.000 0.839 149 D CB 1.127 41.930 40.800 0.005 0.000 0.932 149 D HN 0.243 nan 8.370 nan 0.000 0.509 150 A N -0.621 122.204 122.820 0.009 0.000 2.295 150 A HA 0.109 4.428 4.320 -0.002 0.000 0.193 150 A C 1.916 179.512 177.584 0.020 0.000 1.512 150 A CA -0.011 52.034 52.037 0.014 0.000 1.103 150 A CB 0.323 19.326 19.000 0.005 0.000 1.331 150 A HN 0.082 nan 8.150 nan 0.000 0.501 151 V N 0.739 120.658 119.914 0.008 0.000 2.346 151 V HA -0.133 3.986 4.120 -0.002 0.000 0.244 151 V C 2.346 178.469 176.094 0.048 0.000 1.037 151 V CA 1.910 64.212 62.300 0.003 0.000 1.029 151 V CB -0.799 30.995 31.823 -0.047 0.000 0.663 151 V HN 0.535 nan 8.190 nan 0.000 0.454 152 L N 0.358 121.607 121.223 0.044 0.000 2.313 152 L HA -0.031 4.308 4.340 -0.002 0.000 0.214 152 L C 2.313 179.261 176.870 0.131 0.000 1.119 152 L CA 1.003 55.903 54.840 0.101 0.000 0.809 152 L CB -0.603 41.491 42.059 0.059 0.000 0.933 152 L HN 0.394 nan 8.230 nan 0.000 0.449 153 N N 0.181 118.931 118.700 0.085 0.000 2.457 153 N HA -0.089 4.649 4.740 -0.002 0.000 0.180 153 N C 1.689 177.245 175.510 0.075 0.000 1.050 153 N CA 0.826 53.918 53.050 0.069 0.000 0.906 153 N CB 0.310 38.822 38.487 0.042 0.000 0.968 153 N HN 0.357 nan 8.380 nan 0.000 0.445 154 M N -1.675 117.985 119.600 0.101 0.000 2.491 154 M HA 0.056 4.534 4.480 -0.002 0.000 0.259 154 M C 1.479 177.865 176.300 0.144 0.000 1.163 154 M CA 0.065 55.425 55.300 0.100 0.000 1.109 154 M CB 0.130 32.782 32.600 0.086 0.000 1.353 154 M HN 0.088 nan 8.290 nan 0.000 0.500 155 W N 1.462 122.757 121.300 -0.009 0.000 2.409 155 W HA -0.090 4.569 4.660 -0.002 0.000 0.299 155 W C 1.847 178.365 176.519 -0.001 0.000 1.203 155 W CA 1.485 58.824 57.345 -0.011 0.000 1.298 155 W CB -0.066 29.377 29.460 -0.027 0.000 1.127 155 W HN 0.187 nan 8.180 nan 0.000 0.528 156 Q N -0.276 119.598 119.800 0.123 0.000 2.436 156 Q HA -0.216 4.123 4.340 -0.002 0.000 0.209 156 Q C 2.032 177.987 176.000 -0.074 0.000 0.965 156 Q CA 1.048 56.840 55.803 -0.018 0.000 0.910 156 Q CB -0.211 28.574 28.738 0.079 0.000 0.980 156 Q HN 0.478 nan 8.270 nan 0.000 0.491 157 Q N -0.786 118.988 119.800 -0.043 0.000 2.245 157 Q HA -0.074 4.265 4.340 -0.002 0.000 0.201 157 Q C 0.879 176.823 176.000 -0.094 0.000 0.955 157 Q CA 1.074 56.849 55.803 -0.047 0.000 0.870 157 Q CB 0.336 29.070 28.738 -0.007 0.000 0.945 157 Q HN 0.500 nan 8.270 nan 0.000 0.461 158 G N -0.303 108.400 108.800 -0.162 0.000 2.296 158 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.188 158 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.188 158 G C -0.149 174.649 174.900 -0.171 0.000 1.000 158 G CA -0.239 44.737 45.100 -0.208 0.000 0.672 158 G HN 0.201 nan 8.290 nan 0.000 0.483 159 L N 2.116 123.288 121.223 -0.086 0.000 2.416 159 L HA 0.512 4.851 4.340 -0.002 0.000 0.272 159 L C 1.678 178.571 176.870 0.038 0.000 1.161 159 L CA 0.116 54.951 54.840 -0.008 0.000 0.845 159 L CB 0.654 42.771 42.059 0.096 0.000 1.119 159 L HN 0.255 nan 8.230 nan 0.000 0.464 160 G N 1.699 110.529 108.800 0.050 0.000 2.699 160 G HA2 0.257 4.215 3.960 -0.002 0.000 0.246 160 G HA3 0.257 4.215 3.960 -0.002 0.000 0.246 160 G C 0.737 175.756 174.900 0.198 0.000 1.219 160 G CA 0.163 45.332 45.100 0.115 0.000 0.866 160 G HN 0.871 nan 8.290 nan 0.000 0.572 161 A N -0.463 122.473 122.820 0.193 0.000 2.238 161 A HA 0.352 4.671 4.320 -0.002 0.000 0.210 161 A C 1.862 179.473 177.584 0.044 0.000 1.179 161 A CA 0.749 52.817 52.037 0.051 0.000 0.827 161 A CB 0.293 19.164 19.000 -0.215 0.000 0.856 161 A HN 0.431 nan 8.150 nan 0.000 0.488 162 S N -0.879 114.900 115.700 0.132 0.000 2.602 162 S HA 0.217 4.686 4.470 -0.002 0.000 0.246 162 S C 0.615 175.308 174.600 0.154 0.000 1.009 162 S CA 0.102 58.377 58.200 0.125 0.000 1.052 162 S CB -0.323 62.955 63.200 0.130 0.000 0.778 162 S HN 0.815 nan 8.310 nan 0.000 0.455 163 H N -0.414 118.673 119.070 0.029 0.000 3.051 163 H HA 0.368 4.923 4.556 -0.002 0.000 0.218 163 H C 1.268 176.605 175.328 0.015 0.000 0.898 163 H CA 0.112 56.174 56.048 0.023 0.000 0.989 163 H CB -0.150 29.628 29.762 0.026 0.000 1.343 163 H HN 0.287 nan 8.280 nan 0.000 0.499 164 I N 0.991 121.537 120.570 -0.041 0.000 2.439 164 I HA -0.154 4.015 4.170 -0.002 0.000 0.251 164 I C 2.125 178.179 176.117 -0.104 0.000 1.139 164 I CA 1.414 62.660 61.300 -0.089 0.000 1.438 164 I CB -0.145 37.860 38.000 0.008 0.000 1.085 164 I HN 0.360 nan 8.210 nan 0.000 0.427 165 S N 0.393 116.046 115.700 -0.078 0.000 2.453 165 S HA -0.082 4.387 4.470 -0.002 0.000 0.231 165 S C 1.866 176.426 174.600 -0.067 0.000 1.005 165 S CA 0.574 58.736 58.200 -0.063 0.000 0.949 165 S CB -0.206 62.970 63.200 -0.040 0.000 0.774 165 S HN 0.397 nan 8.310 nan 0.000 0.510 166 K N 0.735 121.077 120.400 -0.097 0.000 2.186 166 K HA 0.100 4.419 4.320 -0.002 0.000 0.202 166 K C 2.147 178.669 176.600 -0.130 0.000 1.052 166 K CA 1.289 57.519 56.287 -0.096 0.000 0.965 166 K CB -0.250 32.202 32.500 -0.081 0.000 0.746 166 K HN 0.356 nan 8.250 nan 0.000 0.457 167 T N 1.486 115.915 114.554 -0.208 0.000 2.701 167 T HA -0.050 4.299 4.350 -0.002 0.000 0.263 167 T C 1.286 175.930 174.700 -0.093 0.000 1.040 167 T CA 1.121 63.117 62.100 -0.173 0.000 1.147 167 T CB 0.002 68.739 68.868 -0.218 0.000 0.865 167 T HN 0.062 nan 8.240 nan 0.000 0.426 168 M N 0.734 120.285 119.600 -0.082 0.000 2.066 168 M HA 0.273 4.752 4.480 -0.002 0.000 0.203 168 M C 0.574 176.847 176.300 -0.044 0.000 1.145 168 M CA -0.125 55.144 55.300 -0.052 0.000 1.084 168 M CB 0.337 32.910 32.600 -0.045 0.000 1.177 168 M HN -0.028 nan 8.290 nan 0.000 0.588 169 N N 0.916 119.596 118.700 -0.033 0.000 2.757 169 N HA 0.415 5.154 4.740 -0.002 0.000 0.296 169 N C -1.635 173.862 175.510 -0.022 0.000 1.874 169 N CA -0.167 52.868 53.050 -0.025 0.000 0.885 169 N CB 0.511 38.987 38.487 -0.019 0.000 1.242 169 N HN 0.462 nan 8.380 nan 0.000 0.488 170 I N -2.423 118.131 120.570 -0.026 0.000 3.042 170 I HA 0.770 4.939 4.170 -0.002 0.000 0.310 170 I C -0.196 175.909 176.117 -0.019 0.000 1.117 170 I CA -1.202 60.084 61.300 -0.023 0.000 1.003 170 I CB 1.762 39.745 38.000 -0.030 0.000 1.228 170 I HN -0.103 nan 8.210 nan 0.000 0.443 171 A N 2.824 125.638 122.820 -0.011 0.000 2.386 171 A HA 0.348 4.667 4.320 -0.002 0.000 0.248 171 A C 1.196 178.781 177.584 0.002 0.000 1.082 171 A CA -0.289 51.749 52.037 0.001 0.000 0.789 171 A CB 0.286 19.291 19.000 0.009 0.000 1.025 171 A HN 0.965 nan 8.150 nan 0.000 0.490 172 R N 0.675 121.191 120.500 0.027 0.000 2.280 172 R HA -0.032 4.307 4.340 -0.002 0.000 0.207 172 R C 1.608 177.982 176.300 0.123 0.000 1.043 172 R CA 1.521 57.652 56.100 0.052 0.000 1.006 172 R CB -0.296 30.062 30.300 0.098 0.000 0.885 172 R HN 0.540 nan 8.270 nan 0.000 0.467 173 S N 0.438 116.195 115.700 0.096 0.000 2.406 173 S HA -0.060 4.408 4.470 -0.002 0.000 0.228 173 S C 1.379 176.027 174.600 0.081 0.000 1.020 173 S CA 1.405 59.671 58.200 0.111 0.000 0.965 173 S CB -0.129 63.105 63.200 0.057 0.000 0.798 173 S HN 0.558 nan 8.310 nan 0.000 0.488 174 T N 0.931 115.498 114.554 0.022 0.000 3.043 174 T HA 0.117 4.466 4.350 -0.002 0.000 0.263 174 T C 1.778 176.439 174.700 -0.065 0.000 1.094 174 T CA 0.786 62.877 62.100 -0.014 0.000 1.127 174 T CB -0.135 68.720 68.868 -0.021 0.000 0.905 174 T HN 0.244 nan 8.240 nan 0.000 0.490 175 V N 0.650 120.490 119.914 -0.124 0.000 2.307 175 V HA -0.166 3.952 4.120 -0.002 0.000 0.245 175 V C 2.045 177.931 176.094 -0.347 0.000 1.045 175 V CA 1.538 63.677 62.300 -0.268 0.000 1.024 175 V CB -0.850 30.748 31.823 -0.374 0.000 0.651 175 V HN 0.515 nan 8.190 nan 0.000 0.449 176 Y N 0.195 120.403 120.300 -0.154 0.000 2.421 176 Y HA -0.144 4.405 4.550 -0.002 0.000 0.292 176 Y C 2.531 178.335 175.900 -0.162 0.000 1.136 176 Y CA 1.609 59.599 58.100 -0.183 0.000 1.255 176 Y CB -0.155 38.241 38.460 -0.107 0.000 0.991 176 Y HN 0.157 nan 8.280 nan 0.000 0.552 177 K N -0.008 120.402 120.400 0.017 0.000 2.116 177 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 177 K C 1.881 178.445 176.600 -0.061 0.000 1.052 177 K CA 0.969 57.247 56.287 -0.015 0.000 0.952 177 K CB -0.121 32.377 32.500 -0.004 0.000 0.729 177 K HN 0.108 nan 8.250 nan 0.000 0.446 178 V N 1.501 121.356 119.914 -0.098 0.000 2.427 178 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 178 V C 2.133 178.135 176.094 -0.155 0.000 1.051 178 V CA 1.530 63.762 62.300 -0.112 0.000 1.048 178 V CB -0.258 31.495 31.823 -0.116 0.000 0.666 178 V HN 0.289 nan 8.190 nan 0.000 0.456 179 I N 0.023 120.438 120.570 -0.259 0.000 2.233 179 I HA -0.153 4.015 4.170 -0.002 0.000 0.243 179 I C 2.351 178.340 176.117 -0.213 0.000 1.093 179 I CA 1.276 62.356 61.300 -0.368 0.000 1.380 179 I CB -0.477 37.034 38.000 -0.816 0.000 1.067 179 I HN 0.283 nan 8.210 nan 0.000 0.413 180 N N 0.580 119.192 118.700 -0.146 0.000 2.142 180 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 180 N C 1.810 177.294 175.510 -0.043 0.000 1.023 180 N CA 1.268 54.277 53.050 -0.069 0.000 0.852 180 N CB -0.167 38.298 38.487 -0.036 0.000 0.998 180 N HN 0.385 nan 8.380 nan 0.000 0.424 181 E N 0.455 120.629 120.200 -0.045 0.000 2.152 181 E HA -0.029 4.320 4.350 -0.002 0.000 0.192 181 E C -0.084 176.503 176.600 -0.023 0.000 0.983 181 E CA 0.383 56.767 56.400 -0.027 0.000 0.818 181 E CB 0.095 29.780 29.700 -0.025 0.000 0.758 181 E HN 0.258 nan 8.360 nan 0.000 0.467 182 S N 0.597 116.277 115.700 -0.034 0.000 3.530 182 S HA 0.239 4.707 4.470 -0.002 0.000 0.279 182 S C -0.422 174.174 174.600 -0.006 0.000 1.280 182 S CA -0.604 57.585 58.200 -0.020 0.000 0.946 182 S CB -0.059 63.127 63.200 -0.024 0.000 1.501 182 S HN 0.123 nan 8.310 nan 0.000 0.498 183 N N 0.000 118.701 118.700 0.001 0.000 1.763 183 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 183 N CA 0.000 53.058 53.050 0.013 0.000 0.885 183 N CB 0.000 38.495 38.487 0.014 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667