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 3eov_1_A DATA FIRST_RESID 22 DATA SEQUENCE EPEVTAKVYF DVMIDSEPLG RITIGLFGKD APLTTENFRQ LCTGEHGFGY DATA SEQUENCE KDSIFHRVIQ NFMIQGGDFT NFDGTGGKSI YGEKFADENL NVKHFVGALS DATA SEQUENCE MANAGPNTNG SQFFITTAPT PWLDGRHVVF GKVLDGMDVV LRIEKTKTNS DATA SEQUENCE HDRPVKPVKI VASGEL 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.344 176.600 -0.426 0.000 1.382 22 E CA 0.000 56.165 56.400 -0.391 0.000 0.976 22 E CB 0.000 29.437 29.700 -0.438 0.000 0.812 23 P HA 0.320 nan 4.420 nan 0.000 0.271 23 P C -0.305 176.701 177.300 -0.490 0.000 1.233 23 P CA -0.405 62.278 63.100 -0.696 0.000 0.789 23 P CB 0.645 31.646 31.700 -1.165 0.000 0.951 24 E N 0.513 120.581 120.200 -0.219 0.000 2.331 24 E HA 0.210 4.592 4.350 0.053 0.000 0.272 24 E C -1.016 175.649 176.600 0.108 0.000 1.036 24 E CA -0.658 55.713 56.400 -0.049 0.000 0.864 24 E CB 0.663 30.348 29.700 -0.026 0.000 1.035 24 E HN 0.083 nan 8.360 nan 0.000 0.408 25 V N 4.549 124.550 119.914 0.145 0.000 2.461 25 V HA 0.054 4.206 4.120 0.053 0.000 0.275 25 V C 1.275 177.438 176.094 0.114 0.000 1.047 25 V CA 0.432 62.849 62.300 0.195 0.000 0.955 25 V CB 1.029 32.939 31.823 0.145 0.000 0.988 25 V HN 0.980 nan 8.190 nan 0.000 0.471 26 T N 1.567 116.190 114.554 0.116 0.000 3.034 26 T HA 0.497 4.878 4.350 0.053 0.000 0.248 26 T C 0.539 175.274 174.700 0.058 0.000 1.040 26 T CA 0.566 62.712 62.100 0.078 0.000 1.107 26 T CB 0.492 69.410 68.868 0.083 0.000 0.932 26 T HN 0.834 nan 8.240 nan 0.000 0.474 27 A N 0.502 123.355 122.820 0.055 0.000 2.532 27 A HA 0.820 5.172 4.320 0.053 0.000 0.290 27 A C -1.416 176.183 177.584 0.025 0.000 1.143 27 A CA -1.074 50.987 52.037 0.040 0.000 0.728 27 A CB 1.496 20.523 19.000 0.045 0.000 1.317 27 A HN 0.280 nan 8.150 nan 0.000 0.414 28 K N 0.398 120.812 120.400 0.024 0.000 2.507 28 K HA 0.579 4.931 4.320 0.053 0.000 0.251 28 K C -0.931 175.685 176.600 0.026 0.000 0.943 28 K CA -0.599 55.698 56.287 0.016 0.000 0.794 28 K CB 2.200 34.717 32.500 0.028 0.000 1.188 28 K HN 0.760 nan 8.250 nan 0.000 0.428 29 V N -0.426 119.481 119.914 -0.012 0.000 3.158 29 V HA 0.758 4.910 4.120 0.053 0.000 0.315 29 V C -1.120 174.937 176.094 -0.062 0.000 1.148 29 V CA -0.836 61.420 62.300 -0.073 0.000 1.042 29 V CB 1.181 32.918 31.823 -0.144 0.000 1.101 29 V HN 0.819 nan 8.190 nan 0.000 0.448 30 Y N -1.202 118.975 120.300 -0.205 0.000 2.609 30 Y HA 0.876 5.455 4.550 0.049 0.000 0.336 30 Y C -2.101 173.736 175.900 -0.106 0.000 1.129 30 Y CA -2.074 55.923 58.100 -0.171 0.000 1.040 30 Y CB 1.695 40.130 38.460 -0.041 0.000 1.310 30 Y HN 0.519 nan 8.280 nan 0.000 0.460 31 F N 1.909 122.002 119.950 0.237 0.000 2.536 31 F HA 0.395 4.952 4.527 0.049 0.000 0.322 31 F C -0.888 175.070 175.800 0.262 0.000 1.144 31 F CA -1.513 56.596 58.000 0.181 0.000 0.924 31 F CB 1.829 40.938 39.000 0.181 0.000 1.181 31 F HN 0.511 nan 8.300 nan 0.000 0.438 32 D N 3.214 123.890 120.400 0.461 0.000 2.274 32 D HA 0.414 5.086 4.640 0.053 0.000 0.239 32 D C -0.381 176.060 176.300 0.235 0.000 1.104 32 D CA 0.074 54.255 54.000 0.301 0.000 0.840 32 D CB 2.262 43.217 40.800 0.260 0.000 1.100 32 D HN 0.102 nan 8.370 nan 0.000 0.477 33 V N 3.377 123.407 119.914 0.194 0.000 2.547 33 V HA 0.536 4.687 4.120 0.053 0.000 0.299 33 V C 0.126 176.287 176.094 0.111 0.000 1.040 33 V CA -0.692 61.703 62.300 0.160 0.000 0.913 33 V CB 2.062 33.969 31.823 0.139 0.000 0.992 33 V HN 0.474 nan 8.190 nan 0.000 0.449 34 M N 4.912 124.577 119.600 0.107 0.000 2.378 34 M HA 0.599 5.111 4.480 0.053 0.000 0.289 34 M C -2.018 174.331 176.300 0.081 0.000 1.136 34 M CA -0.469 54.881 55.300 0.083 0.000 0.917 34 M CB 2.094 34.742 32.600 0.080 0.000 1.669 34 M HN 0.538 nan 8.290 nan 0.000 0.461 35 I N 4.160 124.767 120.570 0.061 0.000 2.388 35 I HA 0.231 4.433 4.170 0.053 0.000 0.281 35 I C -0.593 175.555 176.117 0.052 0.000 1.046 35 I CA -0.301 61.034 61.300 0.059 0.000 1.187 35 I CB 0.820 38.845 38.000 0.041 0.000 1.351 35 I HN 0.849 nan 8.210 nan 0.000 0.472 36 D N 5.697 126.132 120.400 0.058 0.000 3.508 36 D HA -0.269 4.403 4.640 0.053 0.000 0.232 36 D C 1.023 177.347 176.300 0.041 0.000 1.131 36 D CA 1.133 55.162 54.000 0.048 0.000 1.040 36 D CB -0.113 40.713 40.800 0.042 0.000 0.879 36 D HN 0.974 nan 8.370 nan 0.000 0.407 37 S N 0.847 116.573 115.700 0.043 0.000 2.580 37 S HA -0.432 4.070 4.470 0.053 0.000 0.251 37 S C 0.416 175.038 174.600 0.037 0.000 1.281 37 S CA 1.736 59.959 58.200 0.038 0.000 1.558 37 S CB -1.356 61.862 63.200 0.031 0.000 1.996 37 S HN 0.889 nan 8.310 nan 0.000 0.656 38 E N 3.967 124.189 120.200 0.037 0.000 2.130 38 E HA 0.381 4.763 4.350 0.053 0.000 0.284 38 E C -2.486 174.137 176.600 0.038 0.000 1.018 38 E CA -2.529 53.891 56.400 0.033 0.000 0.817 38 E CB 1.067 30.784 29.700 0.028 0.000 1.078 38 E HN 0.432 nan 8.360 nan 0.000 0.396 39 P HA 0.012 nan 4.420 nan 0.000 0.271 39 P C 0.294 177.617 177.300 0.038 0.000 1.226 39 P CA 0.125 63.251 63.100 0.044 0.000 0.765 39 P CB 1.146 32.871 31.700 0.041 0.000 0.835 40 L N 2.070 123.319 121.223 0.044 0.000 2.253 40 L HA 0.302 4.674 4.340 0.053 0.000 0.205 40 L C 1.461 178.352 176.870 0.036 0.000 1.078 40 L CA 1.145 56.005 54.840 0.033 0.000 0.805 40 L CB -0.409 41.666 42.059 0.026 0.000 0.963 40 L HN 0.679 nan 8.230 nan 0.000 0.459 41 G N 0.079 108.911 108.800 0.053 0.000 2.302 41 G HA2 0.001 3.993 3.960 0.053 0.000 0.276 41 G HA3 0.001 3.993 3.960 0.053 0.000 0.276 41 G C -1.479 173.473 174.900 0.086 0.000 1.316 41 G CA -0.710 44.422 45.100 0.054 0.000 0.988 41 G HN 0.093 nan 8.290 nan 0.000 0.479 42 R N -0.311 120.237 120.500 0.079 0.000 2.599 42 R HA 0.721 5.093 4.340 0.053 0.000 0.295 42 R C -0.841 175.530 176.300 0.119 0.000 0.963 42 R CA -0.914 55.259 56.100 0.123 0.000 0.883 42 R CB 1.097 31.443 30.300 0.077 0.000 1.171 42 R HN 0.487 nan 8.270 nan 0.000 0.450 43 I N 3.847 124.525 120.570 0.181 0.000 2.307 43 I HA 0.201 4.403 4.170 0.053 0.000 0.289 43 I C -0.265 175.906 176.117 0.091 0.000 1.021 43 I CA -0.565 60.816 61.300 0.136 0.000 1.224 43 I CB 1.921 40.044 38.000 0.204 0.000 1.376 43 I HN 0.559 nan 8.210 nan 0.000 0.470 44 T N 7.458 122.040 114.554 0.046 0.000 2.743 44 T HA 0.547 4.929 4.350 0.053 0.000 0.293 44 T C 0.026 174.702 174.700 -0.040 0.000 0.945 44 T CA -0.150 61.964 62.100 0.024 0.000 1.030 44 T CB 0.633 69.514 68.868 0.021 0.000 0.912 44 T HN 0.274 nan 8.240 nan 0.000 0.483 45 I N 2.200 122.712 120.570 -0.097 0.000 2.493 45 I HA 0.578 4.780 4.170 0.053 0.000 0.298 45 I C 0.856 176.886 176.117 -0.144 0.000 0.998 45 I CA -0.799 60.400 61.300 -0.168 0.000 1.137 45 I CB 1.807 39.638 38.000 -0.282 0.000 1.310 45 I HN 0.653 nan 8.210 nan 0.000 0.445 46 G N 6.105 114.799 108.800 -0.176 0.000 2.388 46 G HA2 0.718 4.710 3.960 0.053 0.000 0.330 46 G HA3 0.718 4.710 3.960 0.053 0.000 0.330 46 G C -0.982 173.752 174.900 -0.275 0.000 1.142 46 G CA -0.524 44.498 45.100 -0.130 0.000 0.908 46 G HN 0.423 nan 8.290 nan 0.000 0.473 47 L N 1.761 122.891 121.223 -0.155 0.000 2.325 47 L HA 0.363 4.735 4.340 0.053 0.000 0.281 47 L C -0.366 176.522 176.870 0.031 0.000 1.004 47 L CA -0.685 54.046 54.840 -0.182 0.000 0.823 47 L CB 1.828 43.875 42.059 -0.020 0.000 1.236 47 L HN 0.539 nan 8.230 nan 0.000 0.415 48 F N 2.379 122.351 119.950 0.037 0.000 2.685 48 F HA 0.053 4.605 4.527 0.041 0.000 0.349 48 F C 1.745 177.588 175.800 0.071 0.000 1.294 48 F CA -0.613 57.416 58.000 0.047 0.000 1.201 48 F CB 0.138 39.168 39.000 0.050 0.000 1.615 48 F HN 0.780 nan 8.300 nan 0.000 0.674 49 G N 1.712 110.644 108.800 0.220 0.000 2.450 49 G HA2 -0.236 3.756 3.960 0.053 0.000 0.220 49 G HA3 -0.236 3.756 3.960 0.053 0.000 0.220 49 G C 1.670 176.647 174.900 0.128 0.000 1.130 49 G CA 0.401 45.591 45.100 0.150 0.000 0.760 49 G HN 0.432 nan 8.290 nan 0.000 0.557 50 K N 0.018 120.490 120.400 0.120 0.000 2.167 50 K HA 0.014 4.366 4.320 0.053 0.000 0.203 50 K C 1.624 178.274 176.600 0.083 0.000 1.052 50 K CA 1.202 57.537 56.287 0.081 0.000 0.956 50 K CB 0.101 32.632 32.500 0.051 0.000 0.735 50 K HN 0.225 nan 8.250 nan 0.000 0.451 51 D N -0.374 120.096 120.400 0.115 0.000 2.354 51 D HA 0.047 4.719 4.640 0.053 0.000 0.209 51 D C -0.196 176.187 176.300 0.137 0.000 1.015 51 D CA 0.314 54.378 54.000 0.107 0.000 0.867 51 D CB 0.774 41.631 40.800 0.094 0.000 0.933 51 D HN 0.104 nan 8.370 nan 0.000 0.520 52 A N 0.666 123.585 122.820 0.166 0.000 3.124 52 A HA 0.272 4.624 4.320 0.053 0.000 0.295 52 A C -2.089 175.581 177.584 0.144 0.000 1.199 52 A CA -0.826 51.308 52.037 0.162 0.000 0.845 52 A CB 0.721 19.848 19.000 0.211 0.000 1.381 52 A HN -0.159 nan 8.150 nan 0.000 0.537 53 P HA -0.124 nan 4.420 nan 0.000 0.215 53 P C 1.588 178.938 177.300 0.084 0.000 1.157 53 P CA 0.831 63.984 63.100 0.088 0.000 0.859 53 P CB 0.205 31.941 31.700 0.060 0.000 0.786 54 L N -0.541 120.723 121.223 0.069 0.000 2.017 54 L HA -0.128 4.244 4.340 0.053 0.000 0.208 54 L C 2.704 179.648 176.870 0.122 0.000 1.073 54 L CA 2.109 56.987 54.840 0.062 0.000 0.745 54 L CB -1.771 40.259 42.059 -0.049 0.000 0.894 54 L HN 0.017 nan 8.230 nan 0.000 0.432 55 T N -1.151 113.487 114.554 0.139 0.000 2.746 55 T HA -0.176 4.206 4.350 0.053 0.000 0.267 55 T C 1.919 176.593 174.700 -0.044 0.000 1.039 55 T CA 1.960 64.119 62.100 0.099 0.000 1.142 55 T CB -0.402 68.506 68.868 0.067 0.000 0.866 55 T HN 0.570 nan 8.240 nan 0.000 0.444 56 T N 0.437 115.020 114.554 0.049 0.000 2.951 56 T HA -0.006 4.376 4.350 0.053 0.000 0.268 56 T C 1.777 176.561 174.700 0.139 0.000 1.073 56 T CA 0.703 62.883 62.100 0.134 0.000 1.134 56 T CB -0.125 68.842 68.868 0.166 0.000 0.884 56 T HN 0.141 nan 8.240 nan 0.000 0.479 57 E N 1.642 121.900 120.200 0.096 0.000 2.072 57 E HA -0.089 4.292 4.350 0.053 0.000 0.191 57 E C 2.202 178.807 176.600 0.008 0.000 0.985 57 E CA 0.746 57.190 56.400 0.073 0.000 0.801 57 E CB -0.597 29.166 29.700 0.104 0.000 0.750 57 E HN 0.726 nan 8.360 nan 0.000 0.452 58 N N -0.272 118.383 118.700 -0.074 0.000 2.043 58 N HA -0.201 4.571 4.740 0.053 0.000 0.193 58 N C 1.980 177.477 175.510 -0.022 0.000 1.037 58 N CA 1.045 53.955 53.050 -0.234 0.000 0.851 58 N CB -0.212 38.062 38.487 -0.356 0.000 1.027 58 N HN 0.009 nan 8.380 nan 0.000 0.422 59 F N 2.198 122.125 119.950 -0.038 0.000 2.065 59 F HA -0.151 4.410 4.527 0.057 0.000 0.298 59 F C 2.831 178.679 175.800 0.080 0.000 1.112 59 F CA 1.518 59.581 58.000 0.105 0.000 1.212 59 F CB -0.503 38.581 39.000 0.140 0.000 0.975 59 F HN -0.013 nan 8.300 nan 0.000 0.476 60 R N 0.071 120.665 120.500 0.156 0.000 2.094 60 R HA -0.248 4.124 4.340 0.053 0.000 0.239 60 R C 2.238 178.478 176.300 -0.100 0.000 1.137 60 R CA 2.300 58.415 56.100 0.025 0.000 0.943 60 R CB -0.509 29.822 30.300 0.052 0.000 0.850 60 R HN 0.444 nan 8.270 nan 0.000 0.433 61 Q N -0.167 119.573 119.800 -0.101 0.000 2.364 61 Q HA -0.080 4.292 4.340 0.053 0.000 0.207 61 Q C 1.984 177.824 176.000 -0.267 0.000 0.970 61 Q CA 0.841 56.546 55.803 -0.163 0.000 0.888 61 Q CB 0.142 28.848 28.738 -0.052 0.000 0.951 61 Q HN 0.410 nan 8.270 nan 0.000 0.469 62 L N -1.248 119.784 121.223 -0.318 0.000 2.270 62 L HA -0.084 4.288 4.340 0.053 0.000 0.210 62 L C 2.125 178.715 176.870 -0.467 0.000 1.104 62 L CA 0.122 54.633 54.840 -0.548 0.000 0.804 62 L CB -0.055 41.501 42.059 -0.839 0.000 0.937 62 L HN 0.317 nan 8.230 nan 0.000 0.450 63 C N -0.266 118.868 119.300 -0.278 0.000 2.466 63 C HA -0.126 4.366 4.460 0.053 0.000 0.278 63 C C 3.089 177.955 174.990 -0.207 0.000 1.288 63 C CA 1.576 60.497 59.018 -0.161 0.000 1.722 63 C CB -0.657 26.942 27.740 -0.235 0.000 2.017 63 C HN 0.658 nan 8.230 nan 0.000 0.488 64 T N -2.543 111.874 114.554 -0.228 0.000 2.851 64 T HA 0.226 4.608 4.350 0.053 0.000 0.262 64 T C 1.625 176.181 174.700 -0.240 0.000 1.043 64 T CA 1.958 63.932 62.100 -0.210 0.000 1.140 64 T CB -0.383 68.369 68.868 -0.192 0.000 0.872 64 T HN 0.963 nan 8.240 nan 0.000 0.446 65 G N 0.988 109.593 108.800 -0.325 0.000 2.179 65 G HA2 -0.249 3.743 3.960 0.053 0.000 0.220 65 G HA3 -0.249 3.743 3.960 0.053 0.000 0.220 65 G C 0.598 175.248 174.900 -0.417 0.000 0.990 65 G CA 0.468 45.346 45.100 -0.370 0.000 0.646 65 G HN 0.544 nan 8.290 nan 0.000 0.517 66 E N -0.133 119.794 120.200 -0.455 0.000 2.172 66 E HA -0.281 4.101 4.350 0.053 0.000 0.213 66 E C 1.519 177.750 176.600 -0.615 0.000 1.051 66 E CA 1.711 57.785 56.400 -0.542 0.000 0.860 66 E CB -0.274 29.006 29.700 -0.701 0.000 0.755 66 E HN 0.752 nan 8.360 nan 0.000 0.462 67 H N -1.381 117.409 119.070 -0.465 0.000 2.543 67 H HA 0.153 4.740 4.556 0.052 0.000 0.269 67 H C 1.582 176.631 175.328 -0.465 0.000 1.005 67 H CA 0.878 56.627 56.048 -0.498 0.000 1.146 67 H CB 0.902 30.229 29.762 -0.725 0.000 1.353 67 H HN 0.447 nan 8.280 nan 0.000 0.595 68 G N 0.927 109.521 108.800 -0.344 0.000 2.397 68 G HA2 -0.256 3.736 3.960 0.053 0.000 0.211 68 G HA3 -0.256 3.736 3.960 0.053 0.000 0.211 68 G C 0.252 175.070 174.900 -0.137 0.000 1.077 68 G CA 0.125 45.133 45.100 -0.154 0.000 0.649 68 G HN 0.402 nan 8.290 nan 0.000 0.511 69 F N 0.237 120.083 119.950 -0.175 0.000 2.461 69 F HA 0.894 5.452 4.527 0.052 0.000 0.332 69 F C 0.717 176.150 175.800 -0.611 0.000 1.073 69 F CA -0.592 57.191 58.000 -0.361 0.000 1.017 69 F CB 1.387 40.198 39.000 -0.315 0.000 1.301 69 F HN 1.043 nan 8.300 nan 0.000 0.492 70 G N -0.858 107.440 108.800 -0.836 0.000 2.313 70 G HA2 0.112 4.104 3.960 0.053 0.000 0.296 70 G HA3 0.112 4.104 3.960 0.053 0.000 0.296 70 G C -1.200 173.235 174.900 -0.775 0.000 1.356 70 G CA -0.977 43.574 45.100 -0.916 0.000 0.833 70 G HN 0.727 nan 8.290 nan 0.000 0.552 71 Y N 0.334 120.434 120.300 -0.334 0.000 2.639 71 Y HA 0.105 4.691 4.550 0.060 0.000 0.297 71 Y C 2.002 177.797 175.900 -0.175 0.000 1.151 71 Y CA 0.874 58.861 58.100 -0.187 0.000 1.335 71 Y CB 0.338 38.704 38.460 -0.156 0.000 0.994 71 Y HN 0.238 nan 8.280 nan 0.000 0.548 72 K N 1.645 122.022 120.400 -0.038 0.000 2.412 72 K HA -0.106 4.246 4.320 0.053 0.000 0.284 72 K C -0.375 176.241 176.600 0.027 0.000 1.046 72 K CA 0.602 56.883 56.287 -0.010 0.000 0.999 72 K CB 0.156 32.637 32.500 -0.032 0.000 0.941 72 K HN 0.288 nan 8.250 nan 0.000 0.474 73 D N 0.703 121.135 120.400 0.054 0.000 2.704 73 D HA -0.160 4.512 4.640 0.053 0.000 0.186 73 D C 0.017 176.419 176.300 0.170 0.000 0.957 73 D CA 1.494 55.562 54.000 0.114 0.000 1.011 73 D CB -1.198 39.683 40.800 0.136 0.000 1.064 73 D HN 0.691 nan 8.370 nan 0.000 0.453 74 S N 0.287 116.024 115.700 0.062 0.000 2.626 74 S HA 0.600 5.102 4.470 0.053 0.000 0.257 74 S C 0.788 175.346 174.600 -0.069 0.000 1.288 74 S CA -0.290 57.864 58.200 -0.078 0.000 0.980 74 S CB 1.640 64.763 63.200 -0.127 0.000 0.975 74 S HN 0.490 nan 8.310 nan 0.000 0.577 75 I N -4.079 116.397 120.570 -0.157 0.000 3.239 75 I HA 0.661 4.863 4.170 0.053 0.000 0.314 75 I C -1.430 174.548 176.117 -0.232 0.000 1.126 75 I CA -1.567 59.701 61.300 -0.053 0.000 0.973 75 I CB 1.474 39.573 38.000 0.165 0.000 1.252 75 I HN 0.488 nan 8.210 nan 0.000 0.463 76 F N 2.730 122.689 119.950 0.015 0.000 2.329 76 F HA 0.309 4.872 4.527 0.060 0.000 0.362 76 F C 1.581 177.347 175.800 -0.057 0.000 1.113 76 F CA -0.469 57.490 58.000 -0.067 0.000 1.212 76 F CB 0.084 39.033 39.000 -0.084 0.000 1.509 76 F HN 0.505 nan 8.300 nan 0.000 0.546 77 H N 1.030 120.116 119.070 0.028 0.000 2.545 77 H HA 0.067 4.657 4.556 0.056 0.000 0.282 77 H C 0.355 175.716 175.328 0.055 0.000 1.020 77 H CA 0.372 56.447 56.048 0.047 0.000 1.243 77 H CB 0.207 29.975 29.762 0.010 0.000 1.377 77 H HN 0.441 nan 8.280 nan 0.000 0.581 78 R N 0.693 120.952 120.500 -0.401 0.000 2.518 78 R HA 0.461 4.833 4.340 0.053 0.000 0.296 78 R C -2.085 174.133 176.300 -0.136 0.000 1.080 78 R CA -0.454 55.512 56.100 -0.224 0.000 0.922 78 R CB 1.845 31.970 30.300 -0.292 0.000 1.184 78 R HN 0.008 nan 8.270 nan 0.000 0.445 79 V N 6.442 126.330 119.914 -0.043 0.000 2.531 79 V HA 0.537 4.689 4.120 0.053 0.000 0.301 79 V C -0.328 175.774 176.094 0.013 0.000 1.034 79 V CA -0.630 61.653 62.300 -0.029 0.000 0.865 79 V CB 1.973 33.784 31.823 -0.021 0.000 0.995 79 V HN 0.674 nan 8.190 nan 0.000 0.424 80 I N 3.761 124.354 120.570 0.039 0.000 2.468 80 I HA 0.471 4.673 4.170 0.053 0.000 0.285 80 I C 0.581 176.773 176.117 0.126 0.000 1.039 80 I CA -0.491 60.880 61.300 0.118 0.000 1.074 80 I CB 1.867 40.030 38.000 0.272 0.000 1.228 80 I HN 0.801 nan 8.210 nan 0.000 0.436 81 Q N 4.792 124.643 119.800 0.086 0.000 2.333 81 Q HA 0.045 4.417 4.340 0.053 0.000 0.299 81 Q C 0.788 176.863 176.000 0.125 0.000 1.067 81 Q CA 0.276 56.125 55.803 0.077 0.000 0.943 81 Q CB -0.101 28.666 28.738 0.049 0.000 1.233 81 Q HN 0.788 nan 8.270 nan 0.000 0.401 82 N N -0.623 118.148 118.700 0.118 0.000 2.725 82 N HA -0.178 4.594 4.740 0.053 0.000 0.249 82 N C -0.240 175.439 175.510 0.281 0.000 1.103 82 N CA 1.562 54.703 53.050 0.152 0.000 0.707 82 N CB -1.112 37.444 38.487 0.114 0.000 1.043 82 N HN 0.803 nan 8.380 nan 0.000 0.553 83 F N -0.439 119.548 119.950 0.061 0.000 1.826 83 F HA 0.443 5.001 4.527 0.053 0.000 0.231 83 F C -0.274 175.560 175.800 0.057 0.000 1.252 83 F CA 1.148 59.198 58.000 0.083 0.000 1.294 83 F CB -0.001 39.051 39.000 0.088 0.000 1.951 83 F HN -0.001 nan 8.300 nan 0.000 0.188 84 M N 1.501 120.942 119.600 -0.265 0.000 3.069 84 M HA 0.475 4.987 4.480 0.053 0.000 0.274 84 M C -1.956 174.221 176.300 -0.206 0.000 1.146 84 M CA -0.892 54.214 55.300 -0.323 0.000 0.807 84 M CB 1.830 34.090 32.600 -0.567 0.000 1.621 84 M HN 0.274 nan 8.290 nan 0.000 0.521 85 I N -1.067 119.429 120.570 -0.123 0.000 2.498 85 I HA 0.800 5.002 4.170 0.053 0.000 0.290 85 I C -1.360 174.746 176.117 -0.019 0.000 1.032 85 I CA -0.526 60.727 61.300 -0.078 0.000 1.073 85 I CB 2.100 40.017 38.000 -0.138 0.000 1.251 85 I HN 0.967 nan 8.210 nan 0.000 0.426 86 Q N 4.041 123.791 119.800 -0.084 0.000 2.345 86 Q HA 0.828 5.200 4.340 0.053 0.000 0.268 86 Q C -0.764 175.005 176.000 -0.386 0.000 1.054 86 Q CA -0.677 54.970 55.803 -0.259 0.000 0.835 86 Q CB 2.449 30.959 28.738 -0.379 0.000 1.339 86 Q HN 1.084 nan 8.270 nan 0.000 0.447 87 G N -0.622 107.770 108.800 -0.679 0.000 2.634 87 G HA2 0.535 4.527 3.960 0.053 0.000 0.309 87 G HA3 0.535 4.527 3.960 0.053 0.000 0.309 87 G C -0.014 174.633 174.900 -0.423 0.000 1.299 87 G CA -0.059 44.632 45.100 -0.682 0.000 0.798 87 G HN 1.138 nan 8.290 nan 0.000 0.490 88 G N -0.837 107.898 108.800 -0.109 0.000 2.176 88 G HA2 -0.198 3.794 3.960 0.053 0.000 0.232 88 G HA3 -0.198 3.794 3.960 0.053 0.000 0.232 88 G C 0.083 175.049 174.900 0.111 0.000 0.986 88 G CA 0.625 45.947 45.100 0.370 0.000 0.643 88 G HN 0.848 nan 8.290 nan 0.000 0.522 89 D N 0.921 121.212 120.400 -0.182 0.000 2.517 89 D HA 0.413 5.085 4.640 0.053 0.000 0.220 89 D C 1.316 177.257 176.300 -0.600 0.000 1.158 89 D CA -0.653 53.091 54.000 -0.426 0.000 0.992 89 D CB -0.608 39.880 40.800 -0.520 0.000 1.058 89 D HN 0.345 nan 8.370 nan 0.000 0.516 90 F N 0.683 120.424 119.950 -0.348 0.000 2.692 90 F HA 0.229 4.786 4.527 0.051 0.000 0.303 90 F C 1.267 176.992 175.800 -0.125 0.000 1.114 90 F CA -0.300 57.440 58.000 -0.433 0.000 1.361 90 F CB -0.275 38.617 39.000 -0.180 0.000 1.063 90 F HN 0.063 nan 8.300 nan 0.000 0.550 91 T N -4.840 109.569 114.554 -0.243 0.000 3.004 91 T HA 0.306 4.687 4.350 0.053 0.000 0.266 91 T C 0.798 175.546 174.700 0.080 0.000 0.986 91 T CA -0.035 62.056 62.100 -0.015 0.000 0.902 91 T CB -0.213 68.530 68.868 -0.208 0.000 1.118 91 T HN 0.368 nan 8.240 nan 0.000 0.522 92 N N -0.207 118.562 118.700 0.115 0.000 1.983 92 N HA 0.155 4.927 4.740 0.053 0.000 0.234 92 N C -0.515 175.168 175.510 0.289 0.000 1.339 92 N CA 0.052 53.186 53.050 0.141 0.000 0.826 92 N CB 0.865 39.334 38.487 -0.031 0.000 1.156 92 N HN 0.162 nan 8.380 nan 0.000 0.468 93 F N 1.791 121.653 119.950 -0.146 0.000 3.069 93 F HA -0.218 4.342 4.527 0.055 0.000 0.285 93 F C 0.809 176.506 175.800 -0.172 0.000 0.827 93 F CA 1.341 59.264 58.000 -0.129 0.000 1.108 93 F CB -1.869 37.107 39.000 -0.041 0.000 1.252 93 F HN 0.281 nan 8.300 nan 0.000 0.483 94 D N -1.953 118.363 120.400 -0.139 0.000 2.502 94 D HA 0.416 5.088 4.640 0.053 0.000 0.232 94 D C 1.780 177.884 176.300 -0.327 0.000 1.137 94 D CA 0.935 54.851 54.000 -0.141 0.000 0.827 94 D CB 0.281 41.050 40.800 -0.053 0.000 1.141 94 D HN 0.500 nan 8.370 nan 0.000 0.517 95 G N 0.389 108.828 108.800 -0.600 0.000 2.192 95 G HA2 -0.272 3.720 3.960 0.053 0.000 0.193 95 G HA3 -0.272 3.720 3.960 0.053 0.000 0.193 95 G C 1.049 175.832 174.900 -0.194 0.000 0.999 95 G CA 0.651 45.450 45.100 -0.502 0.000 0.659 95 G HN 0.600 nan 8.290 nan 0.000 0.503 96 T N -1.693 112.757 114.554 -0.174 0.000 3.060 96 T HA 0.566 4.947 4.350 0.053 0.000 0.249 96 T C 1.338 175.962 174.700 -0.125 0.000 1.079 96 T CA 1.317 63.351 62.100 -0.110 0.000 1.013 96 T CB 0.923 69.742 68.868 -0.081 0.000 0.975 96 T HN 1.342 nan 8.240 nan 0.000 0.518 97 G N -0.482 108.209 108.800 -0.181 0.000 3.107 97 G HA2 0.677 4.669 3.960 0.053 0.000 0.232 97 G HA3 0.677 4.669 3.960 0.053 0.000 0.232 97 G C 0.066 174.788 174.900 -0.297 0.000 1.339 97 G CA -0.569 44.404 45.100 -0.213 0.000 1.033 97 G HN 1.116 nan 8.290 nan 0.000 0.567 98 G N -1.203 107.333 108.800 -0.441 0.000 2.587 98 G HA2 0.484 4.476 3.960 0.053 0.000 0.686 98 G HA3 0.484 4.476 3.960 0.053 0.000 0.686 98 G C -0.775 173.881 174.900 -0.407 0.000 1.236 98 G CA -0.038 44.660 45.100 -0.670 0.000 0.820 98 G HN 1.407 nan 8.290 nan 0.000 0.645 99 K N -1.043 119.144 120.400 -0.356 0.000 2.542 99 K HA 0.790 5.142 4.320 0.053 0.000 0.259 99 K C 0.285 176.927 176.600 0.069 0.000 0.932 99 K CA -0.261 55.955 56.287 -0.119 0.000 0.820 99 K CB 1.667 34.039 32.500 -0.214 0.000 1.345 99 K HN 1.518 nan 8.250 nan 0.000 0.432 100 S N 1.541 117.312 115.700 0.118 0.000 2.641 100 S HA 0.236 4.738 4.470 0.053 0.000 0.261 100 S C 1.290 175.861 174.600 -0.047 0.000 1.257 100 S CA -0.604 57.648 58.200 0.087 0.000 0.983 100 S CB 0.015 63.329 63.200 0.190 0.000 0.990 100 S HN 0.819 nan 8.310 nan 0.000 0.572 101 I N -2.387 117.950 120.570 -0.389 0.000 3.812 101 I HA 0.277 4.479 4.170 0.053 0.000 0.320 101 I C -0.328 175.571 176.117 -0.363 0.000 1.276 101 I CA -0.074 60.975 61.300 -0.418 0.000 1.164 101 I CB -0.466 37.154 38.000 -0.634 0.000 1.009 101 I HN 0.473 nan 8.210 nan 0.000 0.431 102 Y N 2.284 122.525 120.300 -0.099 0.000 2.720 102 Y HA 0.680 5.261 4.550 0.052 0.000 0.277 102 Y C 1.229 177.124 175.900 -0.009 0.000 1.144 102 Y CA -0.677 57.371 58.100 -0.086 0.000 1.221 102 Y CB -0.235 38.136 38.460 -0.148 0.000 1.163 102 Y HN 0.363 nan 8.280 nan 0.000 0.537 103 G N -0.085 108.773 108.800 0.098 0.000 2.464 103 G HA2 -0.237 3.755 3.960 0.053 0.000 0.216 103 G HA3 -0.237 3.755 3.960 0.053 0.000 0.216 103 G C 0.802 175.741 174.900 0.066 0.000 1.186 103 G CA 0.027 45.170 45.100 0.071 0.000 1.010 103 G HN 0.083 nan 8.290 nan 0.000 0.585 104 E N 1.108 121.346 120.200 0.063 0.000 2.006 104 E HA 0.068 4.450 4.350 0.053 0.000 0.192 104 E C 1.164 177.825 176.600 0.102 0.000 0.993 104 E CA 1.479 57.907 56.400 0.047 0.000 0.808 104 E CB -0.116 29.599 29.700 0.024 0.000 0.764 104 E HN 0.576 nan 8.360 nan 0.000 0.449 105 K N -0.642 119.846 120.400 0.147 0.000 2.466 105 K HA 0.494 4.846 4.320 0.053 0.000 0.260 105 K C -0.848 175.948 176.600 0.328 0.000 1.011 105 K CA -0.781 55.612 56.287 0.177 0.000 0.871 105 K CB 2.157 34.685 32.500 0.048 0.000 1.404 105 K HN -0.056 nan 8.250 nan 0.000 0.450 106 F N -1.405 118.603 119.950 0.098 0.000 2.619 106 F HA 0.721 5.279 4.527 0.051 0.000 0.308 106 F C -0.461 175.379 175.800 0.068 0.000 1.097 106 F CA -1.444 56.618 58.000 0.104 0.000 0.953 106 F CB 0.633 39.758 39.000 0.210 0.000 1.287 106 F HN 0.590 nan 8.300 nan 0.000 0.446 107 A N 1.197 124.112 122.820 0.158 0.000 2.521 107 A HA 0.226 4.578 4.320 0.053 0.000 0.237 107 A C -0.271 177.329 177.584 0.027 0.000 1.087 107 A CA -0.021 52.048 52.037 0.054 0.000 0.777 107 A CB -0.155 18.889 19.000 0.074 0.000 1.035 107 A HN 0.743 nan 8.150 nan 0.000 0.510 108 D N 1.125 121.521 120.400 -0.007 0.000 2.316 108 D HA 0.187 4.859 4.640 0.053 0.000 0.245 108 D C 0.918 177.258 176.300 0.067 0.000 1.171 108 D CA 0.059 54.061 54.000 0.004 0.000 0.856 108 D CB 1.102 41.894 40.800 -0.013 0.000 1.090 108 D HN 0.641 nan 8.370 nan 0.000 0.476 109 E N 1.428 121.697 120.200 0.116 0.000 2.015 109 E HA -0.137 4.245 4.350 0.053 0.000 0.191 109 E C 0.603 177.254 176.600 0.085 0.000 0.991 109 E CA 0.786 57.252 56.400 0.109 0.000 0.802 109 E CB 0.215 29.996 29.700 0.135 0.000 0.759 109 E HN 0.230 nan 8.360 nan 0.000 0.447 110 N N -0.316 118.442 118.700 0.096 0.000 2.352 110 N HA 0.190 4.962 4.740 0.053 0.000 0.291 110 N C -1.099 174.465 175.510 0.090 0.000 1.040 110 N CA -0.184 52.919 53.050 0.088 0.000 0.864 110 N CB 1.512 40.059 38.487 0.099 0.000 1.440 110 N HN -0.052 nan 8.380 nan 0.000 0.483 111 L N 2.909 124.178 121.223 0.075 0.000 3.202 111 L HA 0.390 4.762 4.340 0.053 0.000 0.278 111 L C 0.889 177.806 176.870 0.078 0.000 1.268 111 L CA 0.036 54.925 54.840 0.081 0.000 1.034 111 L CB 0.062 42.162 42.059 0.068 0.000 1.407 111 L HN 0.501 nan 8.230 nan 0.000 0.581 112 N N -1.000 117.742 118.700 0.069 0.000 2.432 112 N HA 0.055 4.826 4.740 0.053 0.000 0.174 112 N C 0.456 176.001 175.510 0.060 0.000 1.037 112 N CA -0.074 53.011 53.050 0.058 0.000 0.892 112 N CB 0.830 39.343 38.487 0.043 0.000 1.049 112 N HN -0.022 nan 8.380 nan 0.000 0.442 113 V N 2.829 122.781 119.914 0.064 0.000 2.585 113 V HA 0.026 4.178 4.120 0.053 0.000 0.296 113 V C 0.286 176.419 176.094 0.065 0.000 1.035 113 V CA 0.270 62.610 62.300 0.066 0.000 1.084 113 V CB 0.764 32.647 31.823 0.101 0.000 0.953 113 V HN 0.152 nan 8.190 nan 0.000 0.483 114 K N 3.189 123.648 120.400 0.098 0.000 2.095 114 K HA 0.482 4.833 4.320 0.053 0.000 0.252 114 K C -0.584 176.095 176.600 0.132 0.000 0.977 114 K CA -0.854 55.512 56.287 0.131 0.000 0.900 114 K CB 0.903 33.495 32.500 0.154 0.000 1.060 114 K HN 0.667 nan 8.250 nan 0.000 0.449 115 H N 0.623 119.738 119.070 0.076 0.000 2.690 115 H HA 0.276 4.859 4.556 0.046 0.000 0.365 115 H C -0.522 174.840 175.328 0.057 0.000 1.142 115 H CA 0.366 56.365 56.048 -0.081 0.000 1.417 115 H CB 0.282 29.960 29.762 -0.139 0.000 1.446 115 H HN 0.429 nan 8.280 nan 0.000 0.599 116 F N -2.348 117.638 119.950 0.059 0.000 2.713 116 F HA 0.456 4.981 4.527 -0.003 0.000 0.311 116 F C -1.387 174.419 175.800 0.010 0.000 1.141 116 F CA -1.579 56.437 58.000 0.027 0.000 0.939 116 F CB 0.196 39.202 39.000 0.010 0.000 1.325 116 F HN 0.191 nan 8.300 nan 0.000 0.453 117 V N 2.071 122.084 119.914 0.166 0.000 2.540 117 V HA 0.399 4.551 4.120 0.053 0.000 0.297 117 V C 1.032 177.173 176.094 0.078 0.000 1.024 117 V CA 1.205 63.546 62.300 0.068 0.000 1.105 117 V CB 0.018 31.897 31.823 0.095 0.000 0.938 117 V HN 1.586 nan 8.190 nan 0.000 0.482 118 G N 3.307 112.067 108.800 -0.067 0.000 2.157 118 G HA2 -0.039 3.953 3.960 0.053 0.000 0.239 118 G HA3 -0.039 3.953 3.960 0.053 0.000 0.239 118 G C 0.275 175.030 174.900 -0.242 0.000 0.982 118 G CA 0.069 45.131 45.100 -0.063 0.000 0.650 118 G HN 1.462 nan 8.290 nan 0.000 0.527 119 A N 0.512 122.972 122.820 -0.600 0.000 2.302 119 A HA 0.764 5.116 4.320 0.053 0.000 0.285 119 A C 0.238 177.402 177.584 -0.701 0.000 1.105 119 A CA -0.292 51.198 52.037 -0.912 0.000 0.816 119 A CB 0.736 18.876 19.000 -1.433 0.000 1.067 119 A HN 0.689 nan 8.150 nan 0.000 0.489 120 L N 1.885 122.610 121.223 -0.830 0.000 2.287 120 L HA 0.548 4.920 4.340 0.053 0.000 0.287 120 L C 0.247 176.504 176.870 -1.021 0.000 1.022 120 L CA 0.283 54.537 54.840 -0.977 0.000 0.814 120 L CB 1.075 42.257 42.059 -1.461 0.000 1.217 120 L HN 0.792 nan 8.230 nan 0.000 0.420 121 S N 4.181 119.400 115.700 -0.801 0.000 2.599 121 S HA 0.669 5.170 4.470 0.053 0.000 0.287 121 S C -0.485 174.173 174.600 0.097 0.000 1.105 121 S CA -0.706 57.214 58.200 -0.466 0.000 0.899 121 S CB 1.532 64.198 63.200 -0.889 0.000 1.100 121 S HN 0.451 nan 8.310 nan 0.000 0.482 122 M N 3.116 122.980 119.600 0.440 0.000 2.180 122 M HA 0.452 4.964 4.480 0.053 0.000 0.358 122 M C 0.337 177.041 176.300 0.673 0.000 1.233 122 M CA -0.451 55.145 55.300 0.493 0.000 1.114 122 M CB 0.505 33.261 32.600 0.260 0.000 1.594 122 M HN 0.766 nan 8.290 nan 0.000 0.467 123 A N 4.437 127.594 122.820 0.562 0.000 2.302 123 A HA 0.724 5.075 4.320 0.053 0.000 0.285 123 A C 0.085 177.845 177.584 0.294 0.000 1.105 123 A CA -0.370 51.922 52.037 0.426 0.000 0.816 123 A CB 0.435 19.585 19.000 0.251 0.000 1.067 123 A HN 0.975 nan 8.150 nan 0.000 0.489 124 N N -1.368 117.481 118.700 0.249 0.000 3.526 124 N HA 0.625 5.397 4.740 0.053 0.000 0.328 124 N C -0.865 174.691 175.510 0.076 0.000 1.601 124 N CA -0.030 53.085 53.050 0.109 0.000 0.834 124 N CB 1.053 39.556 38.487 0.027 0.000 1.983 124 N HN 0.898 nan 8.380 nan 0.000 0.579 125 A N -0.901 121.934 122.820 0.025 0.000 3.308 125 A HA 0.800 5.152 4.320 0.053 0.000 0.275 125 A C 0.535 178.119 177.584 0.001 0.000 0.950 125 A CA 0.118 52.166 52.037 0.018 0.000 0.987 125 A CB -1.054 17.950 19.000 0.007 0.000 1.146 125 A HN 1.803 nan 8.150 nan 0.000 0.488 126 G N 0.844 109.640 108.800 -0.007 0.000 2.603 126 G HA2 0.035 4.027 3.960 0.053 0.000 0.686 126 G HA3 0.035 4.027 3.960 0.053 0.000 0.686 126 G C -3.142 171.730 174.900 -0.048 0.000 1.286 126 G CA -0.473 44.614 45.100 -0.021 0.000 0.871 126 G HN 0.488 nan 8.290 nan 0.000 0.568 127 P HA 0.149 nan 4.420 nan 0.000 0.269 127 P C 0.199 177.470 177.300 -0.049 0.000 1.215 127 P CA 0.442 63.511 63.100 -0.051 0.000 0.780 127 P CB 0.216 31.898 31.700 -0.030 0.000 0.898 128 N N -0.214 118.448 118.700 -0.063 0.000 2.727 128 N HA -0.140 4.631 4.740 0.053 0.000 0.249 128 N C 0.131 175.594 175.510 -0.078 0.000 1.048 128 N CA 1.534 54.545 53.050 -0.066 0.000 0.714 128 N CB -2.106 36.367 38.487 -0.022 0.000 0.959 128 N HN 0.688 nan 8.380 nan 0.000 0.544 129 T N -4.016 110.471 114.554 -0.113 0.000 3.442 129 T HA 0.208 4.590 4.350 0.053 0.000 0.295 129 T C 0.137 174.748 174.700 -0.147 0.000 1.007 129 T CA -0.586 61.458 62.100 -0.094 0.000 0.962 129 T CB -0.128 68.711 68.868 -0.048 0.000 1.187 129 T HN 0.161 nan 8.240 nan 0.000 0.490 130 N N 0.438 118.937 118.700 -0.335 0.000 2.492 130 N HA 0.488 5.260 4.740 0.053 0.000 0.260 130 N C 0.970 176.307 175.510 -0.287 0.000 1.215 130 N CA 0.149 52.914 53.050 -0.476 0.000 0.923 130 N CB 0.893 38.683 38.487 -1.162 0.000 1.092 130 N HN 0.474 nan 8.380 nan 0.000 0.448 131 G N -0.292 108.495 108.800 -0.021 0.000 2.581 131 G HA2 0.066 4.058 3.960 0.053 0.000 0.194 131 G HA3 0.066 4.058 3.960 0.053 0.000 0.194 131 G C 0.447 175.501 174.900 0.258 0.000 1.814 131 G CA 0.180 45.359 45.100 0.133 0.000 0.745 131 G HN 0.563 nan 8.290 nan 0.000 0.802 132 S N -0.952 114.877 115.700 0.216 0.000 2.684 132 S HA 0.286 4.788 4.470 0.053 0.000 0.268 132 S C 0.440 175.376 174.600 0.561 0.000 1.075 132 S CA -0.100 58.337 58.200 0.395 0.000 1.184 132 S CB 0.272 63.659 63.200 0.311 0.000 1.129 132 S HN 0.343 nan 8.310 nan 0.000 0.630 133 Q N 1.469 121.477 119.800 0.345 0.000 2.304 133 Q HA 0.534 4.906 4.340 0.053 0.000 0.260 133 Q C -0.834 175.428 176.000 0.437 0.000 0.965 133 Q CA -0.203 55.789 55.803 0.315 0.000 0.898 133 Q CB 0.634 29.464 28.738 0.153 0.000 1.196 133 Q HN 0.648 nan 8.270 nan 0.000 0.402 134 F N 0.547 120.697 119.950 0.334 0.000 2.650 134 F HA 0.808 5.361 4.527 0.044 0.000 0.320 134 F C -1.281 174.730 175.800 0.353 0.000 1.091 134 F CA -1.821 56.404 58.000 0.376 0.000 0.962 134 F CB 1.044 40.307 39.000 0.439 0.000 1.363 134 F HN 0.392 nan 8.300 nan 0.000 0.482 135 F N -0.154 119.813 119.950 0.027 0.000 2.613 135 F HA 0.844 5.402 4.527 0.053 0.000 0.310 135 F C -1.850 173.952 175.800 0.002 0.000 1.085 135 F CA -2.145 55.775 58.000 -0.134 0.000 0.945 135 F CB 1.431 40.290 39.000 -0.235 0.000 1.298 135 F HN 0.486 nan 8.300 nan 0.000 0.455 136 I N 2.420 123.012 120.570 0.035 0.000 2.389 136 I HA 0.331 4.533 4.170 0.053 0.000 0.288 136 I C -0.167 175.904 176.117 -0.076 0.000 0.999 136 I CA -0.806 60.446 61.300 -0.080 0.000 1.129 136 I CB 2.260 40.284 38.000 0.040 0.000 1.288 136 I HN 0.854 nan 8.210 nan 0.000 0.444 137 T N 0.709 115.173 114.554 -0.149 0.000 2.907 137 T HA 0.206 4.587 4.350 0.053 0.000 0.298 137 T C 0.776 175.440 174.700 -0.060 0.000 1.017 137 T CA -0.431 61.618 62.100 -0.084 0.000 1.118 137 T CB 1.105 69.921 68.868 -0.086 0.000 0.948 137 T HN 0.751 nan 8.240 nan 0.000 0.531 138 T N -1.263 113.279 114.554 -0.019 0.000 3.182 138 T HA 0.640 5.022 4.350 0.053 0.000 0.277 138 T C 0.200 174.932 174.700 0.053 0.000 1.013 138 T CA -0.121 61.985 62.100 0.011 0.000 0.900 138 T CB -0.223 68.649 68.868 0.008 0.000 1.098 138 T HN 1.262 nan 8.240 nan 0.000 0.543 139 A N 1.169 124.030 122.820 0.069 0.000 2.544 139 A HA 0.700 5.052 4.320 0.053 0.000 0.291 139 A C -3.310 174.325 177.584 0.085 0.000 1.055 139 A CA -1.467 50.631 52.037 0.102 0.000 0.651 139 A CB 0.146 19.242 19.000 0.159 0.000 1.296 139 A HN 0.095 nan 8.150 nan 0.000 0.431 140 P HA 0.259 nan 4.420 nan 0.000 0.267 140 P C 0.114 177.364 177.300 -0.085 0.000 1.209 140 P CA 0.586 63.713 63.100 0.046 0.000 0.763 140 P CB 0.501 32.257 31.700 0.093 0.000 0.816 141 T N 0.395 114.760 114.554 -0.315 0.000 3.532 141 T HA 0.266 4.648 4.350 0.053 0.000 0.241 141 T C -1.641 172.528 174.700 -0.885 0.000 1.238 141 T CA -1.738 59.751 62.100 -1.018 0.000 1.405 141 T CB 0.273 68.678 68.868 -0.771 0.000 0.971 141 T HN 0.166 nan 8.240 nan 0.000 0.640 142 P HA -0.093 nan 4.420 nan 0.000 0.218 142 P C 1.329 178.584 177.300 -0.076 0.000 1.149 142 P CA 0.962 63.991 63.100 -0.118 0.000 0.817 142 P CB -0.338 31.399 31.700 0.061 0.000 0.785 143 W N 0.083 121.402 121.300 0.031 0.000 2.747 143 W HA 0.070 4.767 4.660 0.060 0.000 0.244 143 W C 1.283 177.821 176.519 0.033 0.000 1.270 143 W CA 0.189 57.549 57.345 0.025 0.000 1.333 143 W CB -1.628 27.830 29.460 -0.002 0.000 1.139 143 W HN -0.163 nan 8.180 nan 0.000 0.662 144 L N 0.548 121.550 121.223 -0.368 0.000 2.590 144 L HA 0.128 4.500 4.340 0.053 0.000 0.227 144 L C 0.591 177.480 176.870 0.032 0.000 1.099 144 L CA -0.160 54.541 54.840 -0.231 0.000 0.872 144 L CB -0.478 41.169 42.059 -0.687 0.000 1.088 144 L HN -0.232 nan 8.230 nan 0.000 0.479 145 D N 0.747 121.199 120.400 0.088 0.000 2.443 145 D HA 0.222 4.894 4.640 0.053 0.000 0.239 145 D C 1.224 177.640 176.300 0.193 0.000 1.136 145 D CA 1.395 55.548 54.000 0.255 0.000 0.879 145 D CB 1.338 42.258 40.800 0.202 0.000 1.195 145 D HN 0.257 nan 8.370 nan 0.000 0.443 146 G N 2.329 111.241 108.800 0.188 0.000 2.225 146 G HA2 -0.337 3.655 3.960 0.053 0.000 0.254 146 G HA3 -0.337 3.655 3.960 0.053 0.000 0.254 146 G C 1.076 176.035 174.900 0.097 0.000 0.988 146 G CA 0.146 45.320 45.100 0.123 0.000 0.625 146 G HN 0.538 nan 8.290 nan 0.000 0.527 147 R N -0.417 120.157 120.500 0.123 0.000 2.487 147 R HA 0.224 4.596 4.340 0.053 0.000 0.272 147 R C -0.144 175.992 176.300 -0.272 0.000 0.928 147 R CA -0.096 55.983 56.100 -0.034 0.000 1.077 147 R CB 0.666 30.957 30.300 -0.015 0.000 1.265 147 R HN 0.505 nan 8.270 nan 0.000 0.537 148 H N 0.222 119.438 119.070 0.243 0.000 2.759 148 H HA 0.213 4.802 4.556 0.056 0.000 0.354 148 H C -0.770 174.694 175.328 0.226 0.000 1.074 148 H CA -0.718 55.506 56.048 0.294 0.000 1.226 148 H CB 2.797 32.860 29.762 0.501 0.000 1.648 148 H HN -0.223 nan 8.280 nan 0.000 0.529 149 V N 4.433 124.495 119.914 0.247 0.000 2.381 149 V HA -0.006 4.146 4.120 0.053 0.000 0.257 149 V C 0.625 176.848 176.094 0.215 0.000 1.057 149 V CA -0.351 62.063 62.300 0.190 0.000 1.013 149 V CB 0.173 32.090 31.823 0.157 0.000 1.069 149 V HN 0.396 nan 8.190 nan 0.000 0.484 150 V N 7.292 127.233 119.914 0.045 0.000 2.508 150 V HA 0.173 4.324 4.120 0.053 0.000 0.281 150 V C 0.527 176.701 176.094 0.134 0.000 1.041 150 V CA 0.128 62.361 62.300 -0.112 0.000 1.016 150 V CB 0.255 31.917 31.823 -0.268 0.000 0.984 150 V HN 0.907 nan 8.190 nan 0.000 0.478 151 F N 1.866 121.692 119.950 -0.207 0.000 2.817 151 F HA 0.831 5.400 4.527 0.070 0.000 0.319 151 F C 0.439 175.765 175.800 -0.790 0.000 1.136 151 F CA -0.280 57.574 58.000 -0.243 0.000 1.177 151 F CB 0.257 39.160 39.000 -0.163 0.000 1.088 151 F HN 0.626 nan 8.300 nan 0.000 0.520 152 G N 0.943 108.849 108.800 -1.489 0.000 2.320 152 G HA2 0.491 4.483 3.960 0.053 0.000 0.296 152 G HA3 0.491 4.483 3.960 0.053 0.000 0.296 152 G C -2.140 172.160 174.900 -0.999 0.000 1.306 152 G CA -0.833 43.234 45.100 -1.723 0.000 0.836 152 G HN 0.406 nan 8.290 nan 0.000 0.517 153 K N -1.382 118.665 120.400 -0.589 0.000 2.556 153 K HA 0.706 5.058 4.320 0.053 0.000 0.274 153 K C -1.304 175.198 176.600 -0.163 0.000 0.966 153 K CA -0.995 55.180 56.287 -0.186 0.000 0.865 153 K CB 2.307 34.964 32.500 0.262 0.000 1.444 153 K HN 0.413 nan 8.250 nan 0.000 0.433 154 V N 3.539 123.396 119.914 -0.094 0.000 2.439 154 V HA 0.050 4.202 4.120 0.053 0.000 0.271 154 V C 1.158 177.245 176.094 -0.011 0.000 1.040 154 V CA -0.191 62.072 62.300 -0.063 0.000 1.002 154 V CB 0.260 32.061 31.823 -0.037 0.000 1.000 154 V HN 0.694 nan 8.190 nan 0.000 0.477 155 L N 2.923 124.135 121.223 -0.018 0.000 2.341 155 L HA 0.270 4.642 4.340 0.053 0.000 0.214 155 L C 0.531 177.405 176.870 0.007 0.000 1.115 155 L CA 0.736 55.578 54.840 0.004 0.000 0.820 155 L CB 0.102 42.161 42.059 0.000 0.000 0.944 155 L HN 0.737 nan 8.230 nan 0.000 0.452 156 D N -1.904 118.499 120.400 0.004 0.000 2.722 156 D HA 0.417 5.089 4.640 0.053 0.000 0.231 156 D C -0.020 176.289 176.300 0.014 0.000 1.218 156 D CA 0.435 54.440 54.000 0.008 0.000 0.753 156 D CB 1.409 42.213 40.800 0.006 0.000 1.471 156 D HN 0.050 nan 8.370 nan 0.000 0.455 157 G N 2.393 111.203 108.800 0.016 0.000 2.135 157 G HA2 -0.263 3.729 3.960 0.053 0.000 0.183 157 G HA3 -0.263 3.729 3.960 0.053 0.000 0.183 157 G C 0.831 175.741 174.900 0.018 0.000 1.004 157 G CA 0.457 45.572 45.100 0.024 0.000 0.677 157 G HN 0.486 nan 8.290 nan 0.000 0.512 158 M N 0.564 120.171 119.600 0.012 0.000 2.319 158 M HA 0.159 4.671 4.480 0.053 0.000 0.265 158 M C 1.733 178.034 176.300 0.002 0.000 1.068 158 M CA 2.192 57.496 55.300 0.007 0.000 1.118 158 M CB -0.172 32.435 32.600 0.012 0.000 1.395 158 M HN 0.154 nan 8.290 nan 0.000 0.435 159 D N -0.857 119.545 120.400 0.005 0.000 2.224 159 D HA -0.067 4.605 4.640 0.053 0.000 0.205 159 D C 2.030 178.327 176.300 -0.005 0.000 0.965 159 D CA 0.992 54.992 54.000 0.001 0.000 0.852 159 D CB -0.072 40.731 40.800 0.005 0.000 0.947 159 D HN 0.267 nan 8.370 nan 0.000 0.494 160 V N 0.589 120.502 119.914 -0.002 0.000 2.548 160 V HA -0.137 4.015 4.120 0.053 0.000 0.249 160 V C 2.547 178.617 176.094 -0.040 0.000 1.055 160 V CA 0.772 63.067 62.300 -0.007 0.000 1.065 160 V CB -0.102 31.732 31.823 0.017 0.000 0.681 160 V HN 0.050 nan 8.190 nan 0.000 0.462 161 V N -0.196 119.694 119.914 -0.040 0.000 2.453 161 V HA -0.111 4.041 4.120 0.053 0.000 0.247 161 V C 2.061 178.115 176.094 -0.068 0.000 1.048 161 V CA 1.472 63.727 62.300 -0.075 0.000 1.049 161 V CB -0.309 31.487 31.823 -0.046 0.000 0.672 161 V HN 0.458 nan 8.190 nan 0.000 0.457 162 L N -0.364 120.838 121.223 -0.036 0.000 2.552 162 L HA -0.002 4.370 4.340 0.053 0.000 0.227 162 L C 2.455 179.310 176.870 -0.026 0.000 1.146 162 L CA 0.591 55.417 54.840 -0.024 0.000 0.858 162 L CB -0.376 41.679 42.059 -0.007 0.000 0.969 162 L HN 0.247 nan 8.230 nan 0.000 0.451 163 R N 1.092 121.572 120.500 -0.035 0.000 2.064 163 R HA 0.027 4.399 4.340 0.053 0.000 0.221 163 R C 2.114 178.386 176.300 -0.046 0.000 1.136 163 R CA 1.227 57.309 56.100 -0.030 0.000 0.980 163 R CB -0.332 29.954 30.300 -0.024 0.000 0.876 163 R HN 0.118 nan 8.270 nan 0.000 0.437 164 I N 1.156 121.676 120.570 -0.083 0.000 2.163 164 I HA -0.286 3.916 4.170 0.053 0.000 0.243 164 I C 2.361 178.424 176.117 -0.089 0.000 1.085 164 I CA 1.870 63.100 61.300 -0.117 0.000 1.347 164 I CB -0.507 37.342 38.000 -0.251 0.000 1.044 164 I HN 0.442 nan 8.210 nan 0.000 0.408 165 E N 1.436 121.587 120.200 -0.082 0.000 2.187 165 E HA -0.262 4.119 4.350 0.053 0.000 0.199 165 E C 1.646 178.234 176.600 -0.020 0.000 1.004 165 E CA 1.357 57.729 56.400 -0.048 0.000 0.813 165 E CB 0.166 29.848 29.700 -0.030 0.000 0.736 165 E HN 0.406 nan 8.360 nan 0.000 0.468 166 K N 0.144 120.533 120.400 -0.017 0.000 2.379 166 K HA 0.056 4.408 4.320 0.053 0.000 0.194 166 K C 1.000 177.599 176.600 -0.003 0.000 1.031 166 K CA 0.151 56.435 56.287 -0.004 0.000 1.037 166 K CB -0.324 32.175 32.500 -0.002 0.000 0.824 166 K HN -0.025 nan 8.250 nan 0.000 0.516 167 T N 2.180 116.729 114.554 -0.008 0.000 2.854 167 T HA -0.103 4.279 4.350 0.053 0.000 0.336 167 T C 0.039 174.744 174.700 0.009 0.000 1.095 167 T CA 0.339 62.440 62.100 0.001 0.000 1.118 167 T CB 0.379 69.247 68.868 -0.001 0.000 1.025 167 T HN 0.115 nan 8.240 nan 0.000 0.549 168 K N 2.474 122.882 120.400 0.014 0.000 2.297 168 K HA 0.294 4.646 4.320 0.053 0.000 0.286 168 K C 0.162 176.776 176.600 0.023 0.000 1.053 168 K CA -0.484 55.813 56.287 0.016 0.000 0.940 168 K CB 0.347 32.856 32.500 0.015 0.000 1.019 168 K HN 0.775 nan 8.250 nan 0.000 0.475 169 T N 0.707 115.274 114.554 0.022 0.000 2.942 169 T HA 0.378 4.760 4.350 0.053 0.000 0.289 169 T C -0.026 174.686 174.700 0.021 0.000 1.044 169 T CA -1.030 61.088 62.100 0.030 0.000 1.023 169 T CB 1.269 70.155 68.868 0.031 0.000 1.123 169 T HN 0.701 nan 8.240 nan 0.000 0.512 170 N N 0.401 119.119 118.700 0.030 0.000 2.620 170 N HA 0.420 5.191 4.740 0.053 0.000 0.307 170 N C -0.170 175.315 175.510 -0.041 0.000 1.316 170 N CA -0.872 52.182 53.050 0.007 0.000 0.931 170 N CB -0.440 38.070 38.487 0.038 0.000 1.116 170 N HN 0.640 nan 8.380 nan 0.000 0.573 171 S N -1.722 113.895 115.700 -0.137 0.000 2.592 171 S HA 0.025 4.526 4.470 0.053 0.000 0.256 171 S C -0.225 174.167 174.600 -0.348 0.000 1.369 171 S CA 0.376 58.358 58.200 -0.363 0.000 0.984 171 S CB -0.601 62.194 63.200 -0.675 0.000 0.919 171 S HN 0.834 nan 8.310 nan 0.000 0.576 172 H N -0.344 118.739 119.070 0.022 0.000 3.612 172 H HA -0.168 4.419 4.556 0.052 0.000 0.212 172 H C -0.199 175.150 175.328 0.035 0.000 1.041 172 H CA 0.704 56.770 56.048 0.030 0.000 1.205 172 H CB -1.942 27.843 29.762 0.037 0.000 1.159 172 H HN 0.762 nan 8.280 nan 0.000 0.323 173 D N -0.892 119.553 120.400 0.074 0.000 2.772 173 D HA -0.207 4.465 4.640 0.053 0.000 0.233 173 D C 0.385 176.729 176.300 0.073 0.000 1.143 173 D CA 1.250 55.286 54.000 0.060 0.000 0.700 173 D CB -0.750 40.085 40.800 0.058 0.000 1.076 173 D HN 0.692 nan 8.370 nan 0.000 0.430 174 R N 0.762 121.322 120.500 0.101 0.000 2.407 174 R HA 0.414 4.786 4.340 0.053 0.000 0.303 174 R C -2.716 173.635 176.300 0.086 0.000 0.981 174 R CA -1.602 54.562 56.100 0.107 0.000 0.905 174 R CB 1.237 31.624 30.300 0.145 0.000 1.099 174 R HN -0.291 nan 8.270 nan 0.000 0.459 175 P HA -0.078 nan 4.420 nan 0.000 0.262 175 P C 0.506 177.849 177.300 0.072 0.000 1.199 175 P CA 0.037 63.180 63.100 0.071 0.000 0.763 175 P CB 0.884 32.634 31.700 0.084 0.000 0.790 176 V N 3.695 123.642 119.914 0.055 0.000 2.255 176 V HA -0.193 3.959 4.120 0.053 0.000 0.247 176 V C 1.238 177.363 176.094 0.052 0.000 1.051 176 V CA 1.820 64.150 62.300 0.050 0.000 1.018 176 V CB -0.447 31.398 31.823 0.037 0.000 0.641 176 V HN 0.514 nan 8.190 nan 0.000 0.445 177 K N 0.549 120.979 120.400 0.050 0.000 2.211 177 K HA 0.362 4.714 4.320 0.053 0.000 0.275 177 K C -2.606 174.036 176.600 0.069 0.000 1.024 177 K CA -2.358 53.961 56.287 0.052 0.000 0.887 177 K CB 1.166 33.691 32.500 0.042 0.000 1.084 177 K HN 0.158 nan 8.250 nan 0.000 0.463 178 P HA 0.035 nan 4.420 nan 0.000 0.267 178 P C -0.528 176.844 177.300 0.119 0.000 1.209 178 P CA -0.222 62.944 63.100 0.110 0.000 0.763 178 P CB 0.508 32.275 31.700 0.112 0.000 0.816 179 V N 5.159 125.165 119.914 0.153 0.000 2.334 179 V HA 0.210 4.362 4.120 0.053 0.000 0.267 179 V C 0.558 176.805 176.094 0.254 0.000 1.040 179 V CA -0.147 62.258 62.300 0.176 0.000 0.866 179 V CB 0.211 32.133 31.823 0.165 0.000 1.019 179 V HN 0.452 nan 8.190 nan 0.000 0.468 180 K N 5.185 125.701 120.400 0.193 0.000 2.203 180 K HA 0.601 4.953 4.320 0.053 0.000 0.251 180 K C -0.698 175.995 176.600 0.155 0.000 0.944 180 K CA -0.832 55.557 56.287 0.171 0.000 0.829 180 K CB 1.610 34.194 32.500 0.139 0.000 1.125 180 K HN 0.560 nan 8.250 nan 0.000 0.430 181 I N 6.113 126.734 120.570 0.086 0.000 2.241 181 I HA 0.007 4.208 4.170 0.053 0.000 0.294 181 I C 1.477 177.631 176.117 0.062 0.000 1.145 181 I CA -0.488 60.832 61.300 0.033 0.000 1.261 181 I CB 0.894 38.764 38.000 -0.216 0.000 1.475 181 I HN 0.575 nan 8.210 nan 0.000 0.533 182 V N 3.010 122.984 119.914 0.101 0.000 2.594 182 V HA 0.058 4.210 4.120 0.053 0.000 0.253 182 V C 0.924 177.080 176.094 0.102 0.000 1.069 182 V CA 1.145 63.503 62.300 0.097 0.000 1.082 182 V CB -0.710 31.172 31.823 0.098 0.000 0.680 182 V HN 0.664 nan 8.190 nan 0.000 0.469 183 A N 0.033 122.935 122.820 0.137 0.000 2.540 183 A HA 0.760 5.111 4.320 0.053 0.000 0.297 183 A C -0.395 177.305 177.584 0.192 0.000 1.056 183 A CA 0.172 52.304 52.037 0.158 0.000 0.700 183 A CB 1.546 20.670 19.000 0.207 0.000 1.280 183 A HN 1.152 nan 8.150 nan 0.000 0.398 184 S N 0.964 116.699 115.700 0.058 0.000 2.549 184 S HA 0.965 5.467 4.470 0.053 0.000 0.280 184 S C 0.045 174.354 174.600 -0.485 0.000 1.109 184 S CA 0.032 58.171 58.200 -0.103 0.000 0.905 184 S CB 1.783 65.100 63.200 0.195 0.000 1.081 184 S HN 2.336 nan 8.310 nan 0.000 0.477 185 G N 0.735 108.833 108.800 -1.170 0.000 2.726 185 G HA2 0.626 4.618 3.960 0.053 0.000 0.198 185 G HA3 0.626 4.618 3.960 0.053 0.000 0.198 185 G C -1.736 172.840 174.900 -0.540 0.000 1.195 185 G CA -0.562 44.067 45.100 -0.785 0.000 0.951 185 G HN 0.904 nan 8.290 nan 0.000 0.532 186 E N -0.995 119.158 120.200 -0.079 0.000 2.390 186 E HA 0.636 5.018 4.350 0.053 0.000 0.277 186 E C -1.182 175.550 176.600 0.219 0.000 0.939 186 E CA -0.662 55.770 56.400 0.055 0.000 0.769 186 E CB 2.193 31.888 29.700 -0.009 0.000 1.251 186 E HN 0.385 nan 8.360 nan 0.000 0.450 187 L N 0.000 121.315 121.223 0.153 0.000 2.949 187 L HA 0.000 4.372 4.340 0.053 0.000 0.249 187 L CA 0.000 54.905 54.840 0.108 0.000 0.813 187 L CB 0.000 42.113 42.059 0.089 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502