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 3i8o_1_A DATA FIRST_RESID 26 DATA SEQUENCE AKKVCVDTCV VIDGRITELI ERGKLKDATI IIPEAVVSEL EYQANXGREI DATA SEQUENCE GYKGIEELRK LIEKASEHNI KVEYYGERPT REEIFLAKSG EIDAXIRKVA DATA SEQUENCE KETNSILLTS DWIQYNLAKA QGIEAYFLEA AEEEVELVLD 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.590 177.584 0.009 0.000 1.274 26 A CA 0.000 52.046 52.037 0.015 0.000 0.836 26 A CB 0.000 19.007 19.000 0.012 0.000 0.831 27 K N 0.663 121.070 120.400 0.010 0.000 2.138 27 K HA 0.447 4.767 4.320 0.001 0.000 0.251 27 K C -0.004 176.582 176.600 -0.024 0.000 1.015 27 K CA -0.180 56.103 56.287 -0.005 0.000 0.917 27 K CB 1.064 33.566 32.500 0.003 0.000 1.021 27 K HN 0.430 nan 8.250 nan 0.000 0.485 28 K N 1.851 122.224 120.400 -0.046 0.000 2.425 28 K HA 0.237 4.557 4.320 0.001 0.000 0.259 28 K C -1.192 175.356 176.600 -0.087 0.000 0.978 28 K CA -0.596 55.656 56.287 -0.058 0.000 0.883 28 K CB 1.183 33.648 32.500 -0.059 0.000 1.110 28 K HN 0.488 nan 8.250 nan 0.000 0.436 29 V N 0.917 120.780 119.914 -0.084 0.000 2.680 29 V HA 0.624 4.745 4.120 0.001 0.000 0.309 29 V C -0.866 175.171 176.094 -0.095 0.000 1.052 29 V CA -1.026 61.212 62.300 -0.104 0.000 0.908 29 V CB 1.381 33.150 31.823 -0.091 0.000 1.001 29 V HN 0.893 nan 8.190 nan 0.000 0.431 30 C N 6.370 125.610 119.300 -0.099 0.000 2.345 30 C HA 0.818 5.279 4.460 0.001 0.000 0.323 30 C C 0.135 175.088 174.990 -0.062 0.000 1.276 30 C CA 0.044 59.011 59.018 -0.085 0.000 1.543 30 C CB 0.196 27.879 27.740 -0.096 0.000 2.211 30 C HN 1.457 nan 8.230 nan 0.000 0.493 31 V N 4.286 124.169 119.914 -0.052 0.000 2.607 31 V HA 0.513 4.634 4.120 0.001 0.000 0.289 31 V C 0.038 176.123 176.094 -0.015 0.000 1.053 31 V CA 0.085 62.365 62.300 -0.034 0.000 0.996 31 V CB 1.326 33.125 31.823 -0.039 0.000 0.995 31 V HN 0.891 nan 8.190 nan 0.000 0.476 32 D N 2.383 122.783 120.400 -0.001 0.000 2.437 32 D HA 0.295 4.936 4.640 0.001 0.000 0.259 32 D C 1.192 177.501 176.300 0.015 0.000 1.118 32 D CA 0.280 54.289 54.000 0.015 0.000 1.017 32 D CB 2.275 43.095 40.800 0.033 0.000 1.120 32 D HN 0.841 nan 8.370 nan 0.000 0.541 33 T N -0.607 113.961 114.554 0.024 0.000 2.812 33 T HA -0.133 4.218 4.350 0.001 0.000 0.264 33 T C 2.247 176.962 174.700 0.024 0.000 1.042 33 T CA 1.998 64.114 62.100 0.026 0.000 1.140 33 T CB -0.681 68.207 68.868 0.032 0.000 0.870 33 T HN 0.635 nan 8.240 nan 0.000 0.445 34 C N 2.106 121.423 119.300 0.028 0.000 2.391 34 C HA -0.037 4.424 4.460 0.001 0.000 0.276 34 C C 2.692 177.685 174.990 0.005 0.000 1.217 34 C CA 0.958 59.990 59.018 0.023 0.000 1.766 34 C CB -2.112 25.649 27.740 0.035 0.000 2.046 34 C HN 0.544 nan 8.230 nan 0.000 0.475 35 V N -0.326 119.586 119.914 -0.003 0.000 3.129 35 V HA 0.073 4.194 4.120 0.001 0.000 0.259 35 V C 2.200 178.285 176.094 -0.016 0.000 1.116 35 V CA 1.396 63.684 62.300 -0.020 0.000 1.127 35 V CB -1.103 30.703 31.823 -0.029 0.000 0.742 35 V HN 0.441 nan 8.190 nan 0.000 0.474 36 V N 0.940 120.851 119.914 -0.005 0.000 2.244 36 V HA -0.200 3.921 4.120 0.001 0.000 0.244 36 V C 2.476 178.571 176.094 0.001 0.000 1.042 36 V CA 2.650 64.949 62.300 -0.002 0.000 1.006 36 V CB -0.550 31.279 31.823 0.010 0.000 0.641 36 V HN 0.438 nan 8.190 nan 0.000 0.446 37 I N 0.444 121.018 120.570 0.008 0.000 2.069 37 I HA -0.299 3.872 4.170 0.001 0.000 0.237 37 I C 2.304 178.421 176.117 -0.000 0.000 1.053 37 I CA 1.996 63.302 61.300 0.009 0.000 1.311 37 I CB -0.776 37.234 38.000 0.016 0.000 1.030 37 I HN 0.286 nan 8.210 nan 0.000 0.398 38 D N 0.865 121.261 120.400 -0.007 0.000 2.276 38 D HA -0.211 4.430 4.640 0.001 0.000 0.200 38 D C 1.767 178.056 176.300 -0.019 0.000 1.004 38 D CA 1.669 55.659 54.000 -0.017 0.000 0.898 38 D CB -0.582 40.199 40.800 -0.031 0.000 0.906 38 D HN 0.632 nan 8.370 nan 0.000 0.457 39 G N -0.239 108.551 108.800 -0.018 0.000 2.143 39 G HA2 -0.407 3.553 3.960 0.001 0.000 0.249 39 G HA3 -0.407 3.553 3.960 0.001 0.000 0.249 39 G C 1.115 175.997 174.900 -0.030 0.000 0.981 39 G CA 0.570 45.658 45.100 -0.020 0.000 0.665 39 G HN 0.370 nan 8.290 nan 0.000 0.528 40 R N -0.564 119.914 120.500 -0.036 0.000 2.062 40 R HA 0.151 4.492 4.340 0.001 0.000 0.226 40 R C 2.622 178.896 176.300 -0.044 0.000 1.125 40 R CA 1.376 57.449 56.100 -0.045 0.000 0.966 40 R CB -0.229 30.035 30.300 -0.059 0.000 0.861 40 R HN 0.420 nan 8.270 nan 0.000 0.433 41 I N 0.678 121.224 120.570 -0.040 0.000 2.076 41 I HA -0.305 3.866 4.170 0.001 0.000 0.237 41 I C 2.687 178.771 176.117 -0.055 0.000 1.059 41 I CA 2.111 63.385 61.300 -0.043 0.000 1.317 41 I CB -1.782 36.194 38.000 -0.040 0.000 1.037 41 I HN 0.280 nan 8.210 nan 0.000 0.398 42 T N -0.098 114.426 114.554 -0.050 0.000 2.737 42 T HA -0.276 4.074 4.350 0.001 0.000 0.269 42 T C 1.838 176.494 174.700 -0.073 0.000 1.040 42 T CA 2.083 64.147 62.100 -0.061 0.000 1.142 42 T CB -0.266 68.579 68.868 -0.039 0.000 0.861 42 T HN 0.506 nan 8.240 nan 0.000 0.456 43 E N 0.194 120.360 120.200 -0.056 0.000 2.031 43 E HA -0.106 4.244 4.350 0.001 0.000 0.193 43 E C 2.378 178.939 176.600 -0.064 0.000 0.994 43 E CA 1.260 57.629 56.400 -0.053 0.000 0.800 43 E CB -0.406 29.270 29.700 -0.041 0.000 0.752 43 E HN 0.618 nan 8.360 nan 0.000 0.447 44 L N 0.764 121.950 121.223 -0.061 0.000 2.013 44 L HA -0.258 4.083 4.340 0.001 0.000 0.212 44 L C 2.649 179.465 176.870 -0.091 0.000 1.073 44 L CA 1.367 56.172 54.840 -0.057 0.000 0.753 44 L CB -0.451 41.584 42.059 -0.041 0.000 0.890 44 L HN 0.313 nan 8.230 nan 0.000 0.432 45 I N -0.468 120.018 120.570 -0.140 0.000 2.248 45 I HA -0.321 3.849 4.170 0.001 0.000 0.248 45 I C 2.324 178.200 176.117 -0.401 0.000 1.107 45 I CA 1.480 62.618 61.300 -0.270 0.000 1.373 45 I CB -0.308 37.504 38.000 -0.314 0.000 1.055 45 I HN 0.332 nan 8.210 nan 0.000 0.418 46 E N 0.371 120.424 120.200 -0.244 0.000 2.216 46 E HA -0.094 4.256 4.350 0.001 0.000 0.192 46 E C 1.836 178.425 176.600 -0.019 0.000 0.988 46 E CA 0.397 56.719 56.400 -0.131 0.000 0.834 46 E CB 0.069 29.736 29.700 -0.055 0.000 0.772 46 E HN 0.436 nan 8.360 nan 0.000 0.479 47 R N 0.100 120.582 120.500 -0.030 0.000 2.319 47 R HA 0.072 4.413 4.340 0.001 0.000 0.204 47 R C 0.763 177.076 176.300 0.022 0.000 0.954 47 R CA 0.416 56.517 56.100 0.002 0.000 1.066 47 R CB 0.182 30.476 30.300 -0.010 0.000 0.991 47 R HN 0.125 nan 8.270 nan 0.000 0.486 48 G N 1.981 110.800 108.800 0.032 0.000 2.323 48 G HA2 -0.325 3.636 3.960 0.001 0.000 0.292 48 G HA3 -0.325 3.636 3.960 0.001 0.000 0.292 48 G C 0.598 175.517 174.900 0.032 0.000 1.040 48 G CA 0.558 45.701 45.100 0.071 0.000 0.942 48 G HN 0.238 nan 8.290 nan 0.000 0.506 49 K N -0.706 119.693 120.400 -0.001 0.000 2.404 49 K HA 0.480 4.800 4.320 0.001 0.000 0.194 49 K C 1.135 177.742 176.600 0.013 0.000 1.023 49 K CA 0.295 56.585 56.287 0.006 0.000 1.094 49 K CB 0.147 32.645 32.500 -0.004 0.000 0.841 49 K HN 0.475 nan 8.250 nan 0.000 0.523 50 L N 0.114 121.340 121.223 0.006 0.000 2.804 50 L HA 0.272 4.613 4.340 0.001 0.000 0.294 50 L C 0.712 177.599 176.870 0.029 0.000 1.355 50 L CA -0.431 54.415 54.840 0.010 0.000 0.749 50 L CB 0.901 42.952 42.059 -0.013 0.000 1.103 50 L HN -0.158 nan 8.230 nan 0.000 0.542 51 K N 1.249 121.676 120.400 0.046 0.000 2.001 51 K HA -0.158 4.163 4.320 0.001 0.000 0.214 51 K C 0.617 177.246 176.600 0.049 0.000 1.050 51 K CA 2.154 58.479 56.287 0.063 0.000 0.934 51 K CB 0.101 32.633 32.500 0.053 0.000 0.718 51 K HN 0.343 nan 8.250 nan 0.000 0.443 52 D N -0.348 120.072 120.400 0.033 0.000 2.463 52 D HA 0.283 4.923 4.640 0.001 0.000 0.224 52 D C -0.899 175.411 176.300 0.018 0.000 1.174 52 D CA 0.063 54.078 54.000 0.025 0.000 0.829 52 D CB 0.858 41.671 40.800 0.021 0.000 0.993 52 D HN 0.368 nan 8.370 nan 0.000 0.497 53 A N 0.511 123.340 122.820 0.015 0.000 2.271 53 A HA 0.620 4.941 4.320 0.001 0.000 0.288 53 A C 0.486 178.068 177.584 -0.003 0.000 1.094 53 A CA -0.498 51.541 52.037 0.003 0.000 0.828 53 A CB 0.635 19.634 19.000 -0.001 0.000 1.091 53 A HN 0.146 nan 8.150 nan 0.000 0.493 54 T N -0.547 113.998 114.554 -0.014 0.000 2.823 54 T HA 0.654 5.004 4.350 0.001 0.000 0.279 54 T C -0.605 174.071 174.700 -0.041 0.000 0.998 54 T CA -0.449 61.638 62.100 -0.021 0.000 0.994 54 T CB 0.335 69.195 68.868 -0.014 0.000 0.960 54 T HN 0.402 nan 8.240 nan 0.000 0.448 55 I N 4.568 125.105 120.570 -0.055 0.000 2.339 55 I HA 0.360 4.531 4.170 0.001 0.000 0.290 55 I C -0.121 175.930 176.117 -0.110 0.000 0.994 55 I CA -1.158 60.094 61.300 -0.079 0.000 1.191 55 I CB 1.405 39.355 38.000 -0.083 0.000 1.343 55 I HN 0.502 nan 8.210 nan 0.000 0.458 56 I N 7.386 127.895 120.570 -0.102 0.000 2.312 56 I HA 0.263 4.434 4.170 0.001 0.000 0.291 56 I C 0.061 176.105 176.117 -0.122 0.000 1.031 56 I CA -0.310 60.928 61.300 -0.103 0.000 1.293 56 I CB 0.850 38.800 38.000 -0.083 0.000 1.403 56 I HN 0.412 nan 8.210 nan 0.000 0.484 57 I N 9.338 129.786 120.570 -0.203 0.000 2.304 57 I HA 0.262 4.433 4.170 0.001 0.000 0.291 57 I C -2.127 173.991 176.117 0.001 0.000 1.018 57 I CA -1.619 59.587 61.300 -0.157 0.000 1.260 57 I CB 0.957 38.761 38.000 -0.328 0.000 1.390 57 I HN 0.291 nan 8.210 nan 0.000 0.475 58 P HA 0.071 nan 4.420 nan 0.000 0.271 58 P C 0.474 177.859 177.300 0.141 0.000 1.216 58 P CA -0.204 62.965 63.100 0.114 0.000 0.771 58 P CB 0.769 32.511 31.700 0.070 0.000 0.864 59 E N 2.655 122.954 120.200 0.166 0.000 2.077 59 E HA -0.203 4.148 4.350 0.001 0.000 0.193 59 E C 1.991 178.649 176.600 0.096 0.000 0.989 59 E CA 1.624 58.107 56.400 0.139 0.000 0.800 59 E CB -0.593 29.166 29.700 0.097 0.000 0.746 59 E HN 0.496 nan 8.360 nan 0.000 0.452 60 A N 0.985 123.853 122.820 0.080 0.000 1.958 60 A HA -0.203 4.118 4.320 0.001 0.000 0.221 60 A C 2.600 180.214 177.584 0.050 0.000 1.178 60 A CA 1.716 53.784 52.037 0.053 0.000 0.642 60 A CB -0.728 18.297 19.000 0.042 0.000 0.816 60 A HN 0.152 nan 8.150 nan 0.000 0.453 61 V N -0.720 119.231 119.914 0.062 0.000 2.270 61 V HA -0.225 3.896 4.120 0.001 0.000 0.245 61 V C 2.566 178.704 176.094 0.072 0.000 1.043 61 V CA 1.880 64.214 62.300 0.057 0.000 1.014 61 V CB -0.744 31.109 31.823 0.051 0.000 0.645 61 V HN 0.378 nan 8.190 nan 0.000 0.447 62 V N 0.248 120.220 119.914 0.098 0.000 2.278 62 V HA -0.338 3.783 4.120 0.001 0.000 0.251 62 V C 2.594 178.741 176.094 0.088 0.000 1.062 62 V CA 2.579 64.943 62.300 0.106 0.000 1.038 62 V CB -0.888 31.016 31.823 0.134 0.000 0.646 62 V HN 0.597 nan 8.190 nan 0.000 0.447 63 S N -0.816 114.931 115.700 0.078 0.000 2.365 63 S HA -0.278 4.193 4.470 0.001 0.000 0.225 63 S C 1.914 176.577 174.600 0.105 0.000 1.039 63 S CA 1.902 60.151 58.200 0.081 0.000 1.033 63 S CB -0.375 62.857 63.200 0.053 0.000 0.887 63 S HN 0.705 nan 8.310 nan 0.000 0.447 64 E N 0.736 120.977 120.200 0.069 0.000 2.077 64 E HA -0.082 4.269 4.350 0.001 0.000 0.193 64 E C 2.083 178.764 176.600 0.134 0.000 0.989 64 E CA 0.845 57.290 56.400 0.075 0.000 0.800 64 E CB -0.266 29.451 29.700 0.028 0.000 0.746 64 E HN 0.429 nan 8.360 nan 0.000 0.452 65 L N 0.662 121.947 121.223 0.103 0.000 2.083 65 L HA -0.188 4.153 4.340 0.001 0.000 0.209 65 L C 2.162 179.093 176.870 0.101 0.000 1.083 65 L CA 1.243 56.140 54.840 0.094 0.000 0.752 65 L CB -0.355 41.749 42.059 0.075 0.000 0.899 65 L HN 0.141 nan 8.230 nan 0.000 0.433 66 E N -0.996 119.270 120.200 0.110 0.000 2.158 66 E HA -0.209 4.141 4.350 0.001 0.000 0.191 66 E C 1.962 178.629 176.600 0.111 0.000 0.982 66 E CA 0.721 57.176 56.400 0.091 0.000 0.823 66 E CB -0.052 29.695 29.700 0.079 0.000 0.766 66 E HN 0.411 nan 8.360 nan 0.000 0.468 67 Y N 1.616 121.934 120.300 0.030 0.000 2.274 67 Y HA -0.202 4.349 4.550 0.001 0.000 0.290 67 Y C 2.065 177.984 175.900 0.031 0.000 1.145 67 Y CA 1.362 59.481 58.100 0.033 0.000 1.203 67 Y CB 0.353 38.840 38.460 0.045 0.000 0.984 67 Y HN -0.046 nan 8.280 nan 0.000 0.533 68 Q N -0.706 119.208 119.800 0.189 0.000 2.376 68 Q HA 0.108 4.449 4.340 0.001 0.000 0.206 68 Q C 2.388 178.406 176.000 0.029 0.000 0.921 68 Q CA 0.817 56.690 55.803 0.116 0.000 0.911 68 Q CB -0.110 28.719 28.738 0.152 0.000 1.032 68 Q HN 0.577 nan 8.270 nan 0.000 0.510 69 A N 2.814 125.650 122.820 0.026 0.000 1.873 69 A HA -0.115 4.206 4.320 0.001 0.000 0.215 69 A C 1.335 178.907 177.584 -0.020 0.000 1.186 69 A CA 0.922 52.964 52.037 0.009 0.000 0.616 69 A CB -0.664 18.347 19.000 0.018 0.000 0.823 69 A HN 0.521 nan 8.150 nan 0.000 0.442 73 R N 1.435 121.936 120.500 0.002 0.000 2.491 73 R HA 0.296 4.636 4.340 0.001 0.000 0.283 73 R C 1.288 177.600 176.300 0.020 0.000 1.072 73 R CA -0.274 55.835 56.100 0.016 0.000 1.048 73 R CB 0.857 31.175 30.300 0.030 0.000 0.983 73 R HN 0.124 nan 8.270 nan 0.000 0.450 74 E N 3.062 123.274 120.200 0.020 0.000 2.097 74 E HA -0.268 4.083 4.350 0.001 0.000 0.196 74 E C 1.755 178.370 176.600 0.026 0.000 1.000 74 E CA 1.405 57.817 56.400 0.020 0.000 0.804 74 E CB -0.353 29.358 29.700 0.018 0.000 0.740 74 E HN 0.645 nan 8.360 nan 0.000 0.454 75 I N 1.282 121.873 120.570 0.034 0.000 2.113 75 I HA -0.301 3.869 4.170 0.001 0.000 0.242 75 I C 2.520 178.665 176.117 0.046 0.000 1.057 75 I CA 1.835 63.161 61.300 0.042 0.000 1.314 75 I CB -0.798 37.236 38.000 0.056 0.000 1.022 75 I HN 0.198 nan 8.210 nan 0.000 0.408 76 G N -0.878 107.951 108.800 0.048 0.000 2.404 76 G HA2 -0.300 3.661 3.960 0.001 0.000 0.215 76 G HA3 -0.300 3.661 3.960 0.001 0.000 0.215 76 G C 1.835 176.755 174.900 0.035 0.000 1.174 76 G CA 1.236 46.365 45.100 0.048 0.000 0.780 76 G HN 0.497 nan 8.290 nan 0.000 0.537 77 Y N 0.570 120.885 120.300 0.025 0.000 2.053 77 Y HA -0.109 4.442 4.550 0.001 0.000 0.277 77 Y C 2.750 178.663 175.900 0.021 0.000 1.159 77 Y CA 2.639 60.751 58.100 0.020 0.000 1.125 77 Y CB -0.848 37.621 38.460 0.014 0.000 0.969 77 Y HN 0.304 nan 8.280 nan 0.000 0.492 78 K N 0.027 120.440 120.400 0.021 0.000 2.057 78 K HA -0.097 4.224 4.320 0.001 0.000 0.207 78 K C 2.576 179.190 176.600 0.022 0.000 1.049 78 K CA 1.160 57.458 56.287 0.019 0.000 0.931 78 K CB -0.820 31.691 32.500 0.018 0.000 0.714 78 K HN 0.568 nan 8.250 nan 0.000 0.440 79 G N 1.339 110.156 108.800 0.029 0.000 2.418 79 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 79 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 79 G C 1.497 176.418 174.900 0.035 0.000 1.158 79 G CA 0.750 45.870 45.100 0.032 0.000 0.771 79 G HN 0.258 nan 8.290 nan 0.000 0.545 80 I N 0.158 120.750 120.570 0.037 0.000 2.546 80 I HA -0.047 4.124 4.170 0.001 0.000 0.255 80 I C 2.554 178.690 176.117 0.032 0.000 1.163 80 I CA 0.856 62.179 61.300 0.038 0.000 1.457 80 I CB -0.095 37.927 38.000 0.036 0.000 1.092 80 I HN 0.248 nan 8.210 nan 0.000 0.434 81 E N 0.734 120.950 120.200 0.026 0.000 2.158 81 E HA -0.223 4.128 4.350 0.001 0.000 0.191 81 E C 1.934 178.546 176.600 0.020 0.000 0.982 81 E CA 0.784 57.197 56.400 0.021 0.000 0.823 81 E CB 0.286 29.997 29.700 0.017 0.000 0.766 81 E HN 0.295 nan 8.360 nan 0.000 0.468 82 E N 0.341 120.552 120.200 0.019 0.000 2.076 82 E HA -0.131 4.219 4.350 0.001 0.000 0.190 82 E C 1.913 178.524 176.600 0.018 0.000 0.979 82 E CA 0.398 56.806 56.400 0.014 0.000 0.807 82 E CB -0.121 29.585 29.700 0.009 0.000 0.761 82 E HN 0.160 nan 8.360 nan 0.000 0.454 83 L N 0.740 121.980 121.223 0.028 0.000 2.079 83 L HA -0.137 4.204 4.340 0.001 0.000 0.210 83 L C 2.207 179.104 176.870 0.045 0.000 1.081 83 L CA 1.861 56.724 54.840 0.039 0.000 0.752 83 L CB -0.240 41.854 42.059 0.058 0.000 0.896 83 L HN 0.007 nan 8.230 nan 0.000 0.433 84 R N -0.801 119.724 120.500 0.043 0.000 2.093 84 R HA -0.126 4.214 4.340 0.001 0.000 0.224 84 R C 2.402 178.722 176.300 0.034 0.000 1.101 84 R CA 1.216 57.342 56.100 0.044 0.000 0.979 84 R CB -0.075 30.248 30.300 0.037 0.000 0.877 84 R HN 0.363 nan 8.270 nan 0.000 0.441 85 K N 0.388 120.803 120.400 0.024 0.000 2.025 85 K HA -0.157 4.164 4.320 0.001 0.000 0.207 85 K C 1.992 178.598 176.600 0.011 0.000 1.049 85 K CA 1.044 57.341 56.287 0.017 0.000 0.933 85 K CB -0.161 32.345 32.500 0.011 0.000 0.714 85 K HN 0.015 nan 8.250 nan 0.000 0.438 86 L N 2.009 123.236 121.223 0.005 0.000 1.978 86 L HA -0.237 4.104 4.340 0.001 0.000 0.218 86 L C 1.971 178.840 176.870 -0.001 0.000 1.075 86 L CA 1.787 56.623 54.840 -0.008 0.000 0.767 86 L CB -0.679 41.374 42.059 -0.010 0.000 0.890 86 L HN 0.282 nan 8.230 nan 0.000 0.434 87 I N -0.779 119.803 120.570 0.019 0.000 2.208 87 I HA -0.298 3.873 4.170 0.001 0.000 0.245 87 I C 2.578 178.718 176.117 0.038 0.000 1.097 87 I CA 1.563 62.885 61.300 0.035 0.000 1.363 87 I CB -0.467 37.576 38.000 0.073 0.000 1.051 87 I HN 0.439 nan 8.210 nan 0.000 0.413 88 E N 1.465 121.688 120.200 0.037 0.000 2.058 88 E HA -0.254 4.097 4.350 0.001 0.000 0.194 88 E C 2.102 178.731 176.600 0.048 0.000 0.997 88 E CA 1.452 57.876 56.400 0.040 0.000 0.801 88 E CB 0.101 29.822 29.700 0.035 0.000 0.746 88 E HN 0.494 nan 8.360 nan 0.000 0.450 89 K N -0.188 120.235 120.400 0.039 0.000 2.155 89 K HA -0.001 4.320 4.320 0.001 0.000 0.203 89 K C 2.159 178.802 176.600 0.071 0.000 1.052 89 K CA 0.810 57.131 56.287 0.058 0.000 0.948 89 K CB -0.083 32.415 32.500 -0.003 0.000 0.728 89 K HN 0.043 nan 8.250 nan 0.000 0.448 90 A N 1.767 124.604 122.820 0.029 0.000 1.902 90 A HA -0.176 4.145 4.320 0.001 0.000 0.217 90 A C 2.428 180.059 177.584 0.078 0.000 1.181 90 A CA 2.020 54.080 52.037 0.038 0.000 0.623 90 A CB -0.642 18.360 19.000 0.004 0.000 0.818 90 A HN 0.292 nan 8.150 nan 0.000 0.443 91 S N -0.788 114.951 115.700 0.065 0.000 2.348 91 S HA -0.214 4.257 4.470 0.001 0.000 0.221 91 S C 2.024 176.665 174.600 0.069 0.000 1.033 91 S CA 1.637 59.873 58.200 0.060 0.000 1.010 91 S CB -0.376 62.855 63.200 0.051 0.000 0.891 91 S HN 0.667 nan 8.310 nan 0.000 0.442 92 E N -0.574 119.677 120.200 0.085 0.000 2.219 92 E HA -0.198 4.152 4.350 0.001 0.000 0.198 92 E C 1.098 177.740 176.600 0.069 0.000 0.998 92 E CA 1.131 57.579 56.400 0.081 0.000 0.818 92 E CB -0.104 29.663 29.700 0.112 0.000 0.741 92 E HN 0.645 nan 8.360 nan 0.000 0.477 93 H N -0.299 118.775 119.070 0.006 0.000 2.542 93 H HA 0.116 4.673 4.556 0.002 0.000 0.283 93 H C -0.057 175.274 175.328 0.005 0.000 1.059 93 H CA -0.156 55.894 56.048 0.004 0.000 1.162 93 H CB 0.334 30.097 29.762 0.003 0.000 1.539 93 H HN 0.137 nan 8.280 nan 0.000 0.543 94 N N 1.262 120.012 118.700 0.083 0.000 2.702 94 N HA -0.201 4.540 4.740 0.001 0.000 0.255 94 N C -0.514 175.031 175.510 0.059 0.000 0.983 94 N CA 0.769 53.851 53.050 0.053 0.000 0.768 94 N CB -1.304 37.197 38.487 0.023 0.000 0.918 94 N HN 0.494 nan 8.380 nan 0.000 0.540 95 I N 0.773 121.385 120.570 0.070 0.000 2.330 95 I HA 0.101 4.272 4.170 0.001 0.000 0.289 95 I C 0.888 177.020 176.117 0.025 0.000 1.001 95 I CA -0.855 60.472 61.300 0.045 0.000 1.193 95 I CB 1.105 39.129 38.000 0.040 0.000 1.345 95 I HN 0.032 nan 8.210 nan 0.000 0.461 96 K N 6.738 127.149 120.400 0.018 0.000 2.382 96 K HA 0.418 4.739 4.320 0.001 0.000 0.275 96 K C -0.561 176.033 176.600 -0.009 0.000 1.009 96 K CA -0.514 55.781 56.287 0.013 0.000 0.970 96 K CB 1.509 34.020 32.500 0.018 0.000 0.934 96 K HN 0.429 nan 8.250 nan 0.000 0.479 97 V N 0.184 120.088 119.914 -0.018 0.000 2.604 97 V HA 0.484 4.604 4.120 0.001 0.000 0.305 97 V C -1.131 174.918 176.094 -0.075 0.000 1.043 97 V CA -0.596 61.655 62.300 -0.082 0.000 0.888 97 V CB 1.531 33.269 31.823 -0.140 0.000 0.995 97 V HN 0.993 nan 8.190 nan 0.000 0.429 98 E N 3.790 123.927 120.200 -0.105 0.000 2.212 98 E HA 0.525 4.876 4.350 0.001 0.000 0.268 98 E C -1.769 174.777 176.600 -0.090 0.000 0.902 98 E CA -0.644 55.750 56.400 -0.010 0.000 0.779 98 E CB 2.542 32.270 29.700 0.046 0.000 1.172 98 E HN 0.816 nan 8.360 nan 0.000 0.409 99 Y N 1.084 121.426 120.300 0.070 0.000 2.387 99 Y HA 0.405 4.956 4.550 0.001 0.000 0.330 99 Y C -0.676 175.306 175.900 0.136 0.000 1.133 99 Y CA -0.510 57.638 58.100 0.080 0.000 1.152 99 Y CB 1.201 39.686 38.460 0.042 0.000 1.215 99 Y HN 0.477 nan 8.280 nan 0.000 0.466 100 Y N 0.748 121.129 120.300 0.135 0.000 2.482 100 Y HA 0.622 5.172 4.550 0.001 0.000 0.334 100 Y C -0.150 175.788 175.900 0.063 0.000 1.091 100 Y CA -0.263 57.882 58.100 0.076 0.000 1.027 100 Y CB 1.930 40.409 38.460 0.033 0.000 1.306 100 Y HN 0.837 nan 8.280 nan 0.000 0.446 101 G N 3.734 112.434 108.800 -0.167 0.000 2.381 101 G HA2 -0.070 3.891 3.960 0.001 0.000 0.672 101 G HA3 -0.070 3.891 3.960 0.001 0.000 0.672 101 G C -1.428 173.449 174.900 -0.039 0.000 1.324 101 G CA -0.818 44.286 45.100 0.006 0.000 0.975 101 G HN 0.832 nan 8.290 nan 0.000 0.593 102 E N -0.449 119.754 120.200 0.006 0.000 2.398 102 E HA 0.407 4.758 4.350 0.001 0.000 0.263 102 E C 0.571 177.182 176.600 0.018 0.000 1.046 102 E CA -0.283 56.118 56.400 0.001 0.000 0.908 102 E CB 0.447 30.156 29.700 0.015 0.000 0.963 102 E HN 0.523 nan 8.360 nan 0.000 0.431 103 R N 4.988 125.494 120.500 0.010 0.000 2.312 103 R HA 0.310 4.651 4.340 0.001 0.000 0.310 103 R C -2.394 173.918 176.300 0.021 0.000 1.064 103 R CA -1.965 54.147 56.100 0.020 0.000 0.983 103 R CB 0.744 31.051 30.300 0.012 0.000 1.139 103 R HN 0.390 nan 8.270 nan 0.000 0.536 104 P HA 0.007 nan 4.420 nan 0.000 0.269 104 P C -0.270 177.053 177.300 0.039 0.000 1.209 104 P CA -0.121 62.992 63.100 0.023 0.000 0.776 104 P CB 1.011 32.715 31.700 0.008 0.000 0.876 105 T N 1.006 115.589 114.554 0.048 0.000 2.882 105 T HA 0.152 4.502 4.350 0.001 0.000 0.287 105 T C 1.440 176.211 174.700 0.119 0.000 1.014 105 T CA -0.497 61.646 62.100 0.072 0.000 1.049 105 T CB 0.433 69.338 68.868 0.061 0.000 1.001 105 T HN 0.257 nan 8.240 nan 0.000 0.525 106 R N 0.843 121.448 120.500 0.174 0.000 2.170 106 R HA -0.125 4.216 4.340 0.001 0.000 0.242 106 R C 2.108 178.615 176.300 0.346 0.000 1.145 106 R CA 1.716 58.022 56.100 0.342 0.000 0.984 106 R CB -0.163 30.282 30.300 0.243 0.000 0.869 106 R HN 0.706 nan 8.270 nan 0.000 0.455 107 E N 1.194 121.515 120.200 0.202 0.000 2.046 107 E HA -0.160 4.191 4.350 0.001 0.000 0.190 107 E C 1.486 178.212 176.600 0.210 0.000 0.982 107 E CA 1.395 57.919 56.400 0.207 0.000 0.800 107 E CB 0.104 29.881 29.700 0.128 0.000 0.756 107 E HN 0.307 nan 8.360 nan 0.000 0.449 108 E N 0.161 120.433 120.200 0.120 0.000 2.153 108 E HA -0.159 4.191 4.350 0.001 0.000 0.194 108 E C 2.269 178.878 176.600 0.015 0.000 0.988 108 E CA 1.200 57.636 56.400 0.061 0.000 0.811 108 E CB -0.264 29.456 29.700 0.033 0.000 0.746 108 E HN 0.476 nan 8.360 nan 0.000 0.466 109 I N 0.076 120.630 120.570 -0.027 0.000 2.333 109 I HA -0.196 3.975 4.170 0.001 0.000 0.246 109 I C 2.241 178.257 176.117 -0.169 0.000 1.106 109 I CA 0.783 61.966 61.300 -0.196 0.000 1.411 109 I CB -0.065 37.644 38.000 -0.485 0.000 1.082 109 I HN 0.006 nan 8.210 nan 0.000 0.420 110 F N 1.766 121.636 119.950 -0.133 0.000 2.091 110 F HA -0.247 4.281 4.527 0.001 0.000 0.299 110 F C 1.969 177.776 175.800 0.011 0.000 1.103 110 F CA 1.760 59.787 58.000 0.045 0.000 1.228 110 F CB -0.477 38.645 39.000 0.204 0.000 0.984 110 F HN 0.011 nan 8.300 nan 0.000 0.477 111 L N 0.731 121.855 121.223 -0.166 0.000 2.362 111 L HA 0.091 4.432 4.340 0.001 0.000 0.219 111 L C 1.342 178.090 176.870 -0.203 0.000 1.134 111 L CA 1.095 55.779 54.840 -0.258 0.000 0.807 111 L CB -2.433 39.608 42.059 -0.031 0.000 0.927 111 L HN 0.260 nan 8.230 nan 0.000 0.447 112 A N 1.086 123.812 122.820 -0.156 0.000 2.484 112 A HA 0.105 4.426 4.320 0.001 0.000 0.268 112 A C 0.504 178.014 177.584 -0.123 0.000 1.114 112 A CA -0.104 51.863 52.037 -0.117 0.000 0.780 112 A CB -0.096 18.843 19.000 -0.102 0.000 1.061 112 A HN 0.033 nan 8.150 nan 0.000 0.505 113 K N 2.803 123.145 120.400 -0.096 0.000 2.285 113 K HA 0.173 4.493 4.320 0.001 0.000 0.286 113 K C 0.683 177.249 176.600 -0.056 0.000 1.072 113 K CA 0.060 56.299 56.287 -0.080 0.000 0.913 113 K CB 1.150 33.610 32.500 -0.067 0.000 1.067 113 K HN 0.775 nan 8.250 nan 0.000 0.479 114 S N 0.984 116.654 115.700 -0.049 0.000 2.513 114 S HA -0.057 4.414 4.470 0.001 0.000 0.288 114 S C 1.388 175.972 174.600 -0.025 0.000 1.300 114 S CA 1.910 60.090 58.200 -0.033 0.000 1.027 114 S CB -0.021 63.167 63.200 -0.019 0.000 0.780 114 S HN 0.906 nan 8.310 nan 0.000 0.492 115 G N 2.471 111.261 108.800 -0.018 0.000 2.213 115 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 115 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 115 G C 0.576 175.465 174.900 -0.018 0.000 0.991 115 G CA 0.701 45.792 45.100 -0.015 0.000 0.629 115 G HN 0.700 nan 8.290 nan 0.000 0.517 116 E N -0.238 119.947 120.200 -0.024 0.000 2.099 116 E HA 0.199 4.549 4.350 0.001 0.000 0.191 116 E C 2.373 178.961 176.600 -0.020 0.000 0.962 116 E CA 0.772 57.158 56.400 -0.024 0.000 0.826 116 E CB 0.043 29.724 29.700 -0.031 0.000 0.788 116 E HN 0.460 nan 8.360 nan 0.000 0.461 117 I N 2.171 122.725 120.570 -0.026 0.000 2.226 117 I HA -0.244 3.927 4.170 0.001 0.000 0.245 117 I C 1.633 177.746 176.117 -0.006 0.000 1.100 117 I CA 1.468 62.756 61.300 -0.021 0.000 1.374 117 I CB -0.335 37.645 38.000 -0.034 0.000 1.057 117 I HN -0.042 nan 8.210 nan 0.000 0.413 118 D N 0.837 121.234 120.400 -0.005 0.000 2.219 118 D HA 0.009 4.649 4.640 0.001 0.000 0.205 118 D C 1.300 177.599 176.300 -0.002 0.000 0.970 118 D CA 1.054 55.056 54.000 0.004 0.000 0.851 118 D CB -0.250 40.556 40.800 0.010 0.000 0.943 118 D HN 0.372 nan 8.370 nan 0.000 0.488 122 R N 1.857 122.348 120.500 -0.014 0.000 2.096 122 R HA -0.212 4.129 4.340 0.001 0.000 0.240 122 R C 2.089 178.364 176.300 -0.040 0.000 1.139 122 R CA 2.244 58.326 56.100 -0.030 0.000 0.952 122 R CB -0.225 30.056 30.300 -0.031 0.000 0.854 122 R HN 0.235 nan 8.270 nan 0.000 0.436 123 K N 0.636 121.021 120.400 -0.025 0.000 2.063 123 K HA -0.143 4.178 4.320 0.001 0.000 0.208 123 K C 1.925 178.498 176.600 -0.045 0.000 1.048 123 K CA 1.465 57.739 56.287 -0.022 0.000 0.928 123 K CB 0.016 32.520 32.500 0.006 0.000 0.713 123 K HN 0.025 nan 8.250 nan 0.000 0.442 124 V N 1.282 121.172 119.914 -0.041 0.000 2.332 124 V HA -0.271 3.850 4.120 0.001 0.000 0.248 124 V C 2.461 178.406 176.094 -0.248 0.000 1.055 124 V CA 2.056 64.275 62.300 -0.135 0.000 1.038 124 V CB -0.727 31.075 31.823 -0.034 0.000 0.651 124 V HN 0.502 nan 8.190 nan 0.000 0.450 125 A N -0.454 122.277 122.820 -0.149 0.000 1.930 125 A HA -0.254 4.067 4.320 0.001 0.000 0.217 125 A C 2.330 179.827 177.584 -0.145 0.000 1.175 125 A CA 2.130 54.078 52.037 -0.148 0.000 0.627 125 A CB -0.454 18.486 19.000 -0.100 0.000 0.815 125 A HN 0.538 nan 8.150 nan 0.000 0.443 126 K N -0.180 120.150 120.400 -0.117 0.000 2.026 126 K HA -0.181 4.140 4.320 0.001 0.000 0.208 126 K C 1.953 178.484 176.600 -0.115 0.000 1.048 126 K CA 1.727 57.955 56.287 -0.098 0.000 0.929 126 K CB -0.186 32.273 32.500 -0.069 0.000 0.713 126 K HN 0.613 nan 8.250 nan 0.000 0.439 127 E N -0.501 119.611 120.200 -0.146 0.000 2.051 127 E HA -0.146 4.205 4.350 0.001 0.000 0.192 127 E C 1.730 178.202 176.600 -0.213 0.000 0.991 127 E CA 1.789 58.100 56.400 -0.147 0.000 0.799 127 E CB -0.033 29.597 29.700 -0.116 0.000 0.748 127 E HN 0.517 nan 8.360 nan 0.000 0.449 128 T N -1.232 113.106 114.554 -0.359 0.000 3.148 128 T HA 0.017 4.367 4.350 0.001 0.000 0.253 128 T C 0.515 175.116 174.700 -0.165 0.000 1.134 128 T CA -0.014 61.907 62.100 -0.299 0.000 1.051 128 T CB -0.041 68.575 68.868 -0.420 0.000 0.959 128 T HN 0.026 nan 8.240 nan 0.000 0.525 129 N N 1.776 120.392 118.700 -0.139 0.000 2.740 129 N HA -0.144 4.597 4.740 0.001 0.000 0.248 129 N C -0.349 175.101 175.510 -0.100 0.000 1.062 129 N CA 1.114 54.106 53.050 -0.098 0.000 0.704 129 N CB -1.572 36.874 38.487 -0.069 0.000 0.968 129 N HN 0.882 nan 8.380 nan 0.000 0.547 130 S N -1.123 114.504 115.700 -0.122 0.000 2.648 130 S HA 0.754 5.225 4.470 0.001 0.000 0.305 130 S C 0.292 174.809 174.600 -0.137 0.000 1.094 130 S CA -0.966 57.161 58.200 -0.123 0.000 0.983 130 S CB 2.179 65.303 63.200 -0.126 0.000 1.101 130 S HN 0.201 nan 8.310 nan 0.000 0.514 131 I N 2.102 122.568 120.570 -0.172 0.000 2.322 131 I HA 0.176 4.346 4.170 0.001 0.000 0.292 131 I C -0.283 175.713 176.117 -0.202 0.000 1.060 131 I CA -0.655 60.496 61.300 -0.248 0.000 1.309 131 I CB 0.670 38.399 38.000 -0.451 0.000 1.415 131 I HN 0.506 nan 8.210 nan 0.000 0.492 132 L N 8.566 129.709 121.223 -0.133 0.000 2.534 132 L HA 0.104 4.445 4.340 0.001 0.000 0.271 132 L C -0.556 176.293 176.870 -0.034 0.000 1.178 132 L CA 0.319 55.120 54.840 -0.064 0.000 0.907 132 L CB 0.123 42.171 42.059 -0.018 0.000 1.164 132 L HN 0.344 nan 8.230 nan 0.000 0.482 133 L N 5.605 126.814 121.223 -0.024 0.000 2.257 133 L HA 0.535 4.875 4.340 0.001 0.000 0.290 133 L C 0.363 177.257 176.870 0.039 0.000 1.044 133 L CA 0.228 55.081 54.840 0.021 0.000 0.810 133 L CB 0.661 42.720 42.059 -0.001 0.000 1.193 133 L HN 0.739 nan 8.230 nan 0.000 0.425 134 T N 0.382 114.983 114.554 0.079 0.000 2.896 134 T HA 0.509 4.860 4.350 0.001 0.000 0.297 134 T C 0.325 175.037 174.700 0.020 0.000 1.108 134 T CA -0.191 61.960 62.100 0.086 0.000 1.004 134 T CB 1.374 70.344 68.868 0.171 0.000 1.159 134 T HN 0.525 nan 8.240 nan 0.000 0.499 135 S N 1.671 117.366 115.700 -0.008 0.000 2.601 135 S HA 0.297 4.768 4.470 0.001 0.000 0.244 135 S C -0.297 174.423 174.600 0.200 0.000 1.001 135 S CA -0.591 57.515 58.200 -0.156 0.000 0.984 135 S CB 0.009 63.092 63.200 -0.195 0.000 0.842 135 S HN 0.649 nan 8.310 nan 0.000 0.474 136 D N 1.089 121.721 120.400 0.387 0.000 2.414 136 D HA 0.157 4.798 4.640 0.001 0.000 0.232 136 D C 0.451 177.078 176.300 0.545 0.000 1.070 136 D CA -0.835 53.416 54.000 0.418 0.000 0.839 136 D CB 0.487 41.422 40.800 0.226 0.000 1.079 136 D HN 0.339 nan 8.370 nan 0.000 0.521 137 W N 4.854 126.331 121.300 0.294 0.000 2.338 137 W HA -0.201 4.460 4.660 0.001 0.000 0.304 137 W C 1.092 177.632 176.519 0.036 0.000 1.212 137 W CA 0.817 58.112 57.345 -0.082 0.000 1.264 137 W CB 0.130 29.465 29.460 -0.208 0.000 1.142 137 W HN 0.457 nan 8.180 nan 0.000 0.512 138 I N 0.717 121.343 120.570 0.094 0.000 2.179 138 I HA -0.372 3.798 4.170 0.001 0.000 0.242 138 I C 2.595 178.673 176.117 -0.065 0.000 1.088 138 I CA 1.955 63.231 61.300 -0.040 0.000 1.357 138 I CB -0.808 37.220 38.000 0.046 0.000 1.051 138 I HN 0.027 nan 8.210 nan 0.000 0.409 139 Q N 0.615 120.440 119.800 0.040 0.000 2.050 139 Q HA -0.287 4.053 4.340 0.001 0.000 0.202 139 Q C 2.194 178.208 176.000 0.024 0.000 0.980 139 Q CA 1.967 57.794 55.803 0.040 0.000 0.840 139 Q CB -0.646 28.150 28.738 0.097 0.000 0.898 139 Q HN 0.559 nan 8.270 nan 0.000 0.424 140 Y N 0.558 120.822 120.300 -0.060 0.000 2.165 140 Y HA -0.212 4.339 4.550 0.001 0.000 0.286 140 Y C 1.630 177.381 175.900 -0.248 0.000 1.155 140 Y CA 2.142 60.184 58.100 -0.097 0.000 1.164 140 Y CB -0.352 38.086 38.460 -0.037 0.000 0.978 140 Y HN 0.250 nan 8.280 nan 0.000 0.513 141 N N -0.194 118.186 118.700 -0.534 0.000 2.300 141 N HA -0.098 4.643 4.740 0.001 0.000 0.179 141 N C 1.663 176.944 175.510 -0.383 0.000 1.016 141 N CA 0.856 53.523 53.050 -0.640 0.000 0.876 141 N CB -0.141 37.929 38.487 -0.695 0.000 0.979 141 N HN 0.300 nan 8.380 nan 0.000 0.432 142 L N 1.505 122.576 121.223 -0.253 0.000 2.027 142 L HA -0.014 4.327 4.340 0.001 0.000 0.206 142 L C 2.398 179.170 176.870 -0.162 0.000 1.074 142 L CA 1.163 55.903 54.840 -0.167 0.000 0.745 142 L CB -1.484 40.513 42.059 -0.104 0.000 0.898 142 L HN 0.048 nan 8.230 nan 0.000 0.433 143 A N -0.707 122.016 122.820 -0.163 0.000 1.877 143 A HA -0.244 4.077 4.320 0.001 0.000 0.216 143 A C 2.385 179.865 177.584 -0.173 0.000 1.186 143 A CA 1.831 53.787 52.037 -0.135 0.000 0.620 143 A CB -0.428 18.520 19.000 -0.087 0.000 0.822 143 A HN 0.362 nan 8.150 nan 0.000 0.443 144 K N -0.412 119.822 120.400 -0.277 0.000 2.057 144 K HA -0.068 4.252 4.320 0.001 0.000 0.207 144 K C 2.291 178.772 176.600 -0.197 0.000 1.049 144 K CA 1.100 57.227 56.287 -0.267 0.000 0.931 144 K CB -0.369 31.877 32.500 -0.424 0.000 0.714 144 K HN 0.442 nan 8.250 nan 0.000 0.440 145 A N 1.872 124.567 122.820 -0.208 0.000 1.948 145 A HA -0.249 4.072 4.320 0.001 0.000 0.220 145 A C 1.844 179.362 177.584 -0.110 0.000 1.177 145 A CA 1.900 53.847 52.037 -0.150 0.000 0.636 145 A CB -0.524 18.388 19.000 -0.147 0.000 0.815 145 A HN 0.565 nan 8.150 nan 0.000 0.449 146 Q N -1.883 117.854 119.800 -0.106 0.000 2.211 146 Q HA 0.434 4.775 4.340 0.001 0.000 0.231 146 Q C 0.723 176.679 176.000 -0.074 0.000 0.865 146 Q CA 0.465 56.220 55.803 -0.080 0.000 0.997 146 Q CB -0.282 28.414 28.738 -0.070 0.000 1.101 146 Q HN 0.946 nan 8.270 nan 0.000 0.468 147 G N 1.199 109.950 108.800 -0.081 0.000 2.159 147 G HA2 -0.268 3.693 3.960 0.001 0.000 0.256 147 G HA3 -0.268 3.693 3.960 0.001 0.000 0.256 147 G C 0.025 174.885 174.900 -0.068 0.000 0.977 147 G CA 0.182 45.241 45.100 -0.068 0.000 0.652 147 G HN 0.469 nan 8.290 nan 0.000 0.531 148 I N 1.360 121.882 120.570 -0.080 0.000 2.395 148 I HA 0.260 4.431 4.170 0.001 0.000 0.289 148 I C 0.880 176.950 176.117 -0.078 0.000 1.023 148 I CA -0.568 60.685 61.300 -0.078 0.000 1.350 148 I CB 0.892 38.844 38.000 -0.079 0.000 1.409 148 I HN 0.089 nan 8.210 nan 0.000 0.507 149 E N 4.683 124.839 120.200 -0.073 0.000 2.392 149 E HA 0.445 4.796 4.350 0.001 0.000 0.264 149 E C -0.470 176.087 176.600 -0.072 0.000 1.024 149 E CA -0.135 56.227 56.400 -0.065 0.000 0.903 149 E CB 1.057 30.704 29.700 -0.088 0.000 0.963 149 E HN 0.707 nan 8.360 nan 0.000 0.432 150 A N 3.123 125.951 122.820 0.013 0.000 2.566 150 A HA 0.488 4.809 4.320 0.001 0.000 0.297 150 A C -1.832 176.029 177.584 0.462 0.000 1.059 150 A CA -0.734 51.382 52.037 0.131 0.000 0.691 150 A CB 0.884 19.999 19.000 0.193 0.000 1.282 150 A HN 0.416 nan 8.150 nan 0.000 0.401 151 Y N 0.100 120.542 120.300 0.237 0.000 2.446 151 Y HA 0.688 5.239 4.550 0.001 0.000 0.338 151 Y C -0.454 175.461 175.900 0.025 0.000 1.055 151 Y CA -1.835 56.351 58.100 0.143 0.000 1.101 151 Y CB 1.579 40.071 38.460 0.053 0.000 1.221 151 Y HN 0.621 nan 8.280 nan 0.000 0.460 152 F N 3.333 123.127 119.950 -0.261 0.000 2.436 152 F HA 0.654 5.182 4.527 0.001 0.000 0.340 152 F C -1.691 174.023 175.800 -0.143 0.000 1.113 152 F CA -1.197 56.564 58.000 -0.399 0.000 1.022 152 F CB 0.712 39.187 39.000 -0.875 0.000 1.128 152 F HN 0.226 nan 8.300 nan 0.000 0.466 153 L N 5.405 126.175 121.223 -0.755 0.000 2.313 153 L HA 0.528 4.869 4.340 0.001 0.000 0.283 153 L C -0.588 175.832 176.870 -0.751 0.000 1.013 153 L CA -0.377 54.143 54.840 -0.534 0.000 0.816 153 L CB 1.609 43.497 42.059 -0.285 0.000 1.236 153 L HN 0.683 nan 8.230 nan 0.000 0.419 154 E N 1.910 121.839 120.200 -0.451 0.000 2.356 154 E HA 0.849 5.200 4.350 0.001 0.000 0.275 154 E C -1.723 174.782 176.600 -0.158 0.000 0.904 154 E CA -0.808 55.397 56.400 -0.326 0.000 0.757 154 E CB 2.260 31.844 29.700 -0.194 0.000 1.232 154 E HN 0.652 nan 8.360 nan 0.000 0.442 155 A N 1.740 124.495 122.820 -0.108 0.000 2.380 155 A HA 0.958 5.279 4.320 0.001 0.000 0.315 155 A C -1.318 176.239 177.584 -0.045 0.000 1.101 155 A CA -0.070 51.926 52.037 -0.068 0.000 0.771 155 A CB 1.798 20.762 19.000 -0.061 0.000 1.287 155 A HN 0.634 nan 8.150 nan 0.000 0.436 156 A N 0.736 123.535 122.820 -0.036 0.000 2.547 156 A HA 0.684 5.004 4.320 0.001 0.000 0.297 156 A C -0.943 176.627 177.584 -0.023 0.000 1.056 156 A CA -0.353 51.667 52.037 -0.027 0.000 0.688 156 A CB 1.175 20.160 19.000 -0.026 0.000 1.282 156 A HN 0.885 nan 8.150 nan 0.000 0.400 157 E N 1.045 121.233 120.200 -0.020 0.000 2.179 157 E HA 0.541 4.891 4.350 0.001 0.000 0.275 157 E C -0.882 175.708 176.600 -0.016 0.000 0.945 157 E CA -0.265 56.125 56.400 -0.017 0.000 0.792 157 E CB 1.262 30.953 29.700 -0.015 0.000 1.125 157 E HN 0.601 nan 8.360 nan 0.000 0.397 158 E N 3.168 123.359 120.200 -0.015 0.000 2.241 158 E HA 0.164 4.515 4.350 0.001 0.000 0.263 158 E C -1.338 175.254 176.600 -0.012 0.000 0.882 158 E CA -0.708 55.684 56.400 -0.015 0.000 0.769 158 E CB 1.067 30.758 29.700 -0.015 0.000 1.185 158 E HN 0.336 nan 8.360 nan 0.000 0.415 159 E N 2.734 122.928 120.200 -0.012 0.000 2.109 159 E HA 0.266 4.617 4.350 0.001 0.000 0.278 159 E C -0.959 175.635 176.600 -0.010 0.000 0.954 159 E CA -0.498 55.896 56.400 -0.010 0.000 0.779 159 E CB 1.828 31.523 29.700 -0.009 0.000 1.093 159 E HN 0.299 nan 8.360 nan 0.000 0.401 160 V N 2.006 121.914 119.914 -0.009 0.000 2.656 160 V HA 0.430 4.551 4.120 0.001 0.000 0.307 160 V C -0.797 175.293 176.094 -0.007 0.000 1.051 160 V CA -0.632 61.663 62.300 -0.009 0.000 0.893 160 V CB 1.949 33.767 31.823 -0.009 0.000 0.999 160 V HN 0.555 nan 8.190 nan 0.000 0.426 161 E N 5.254 125.450 120.200 -0.007 0.000 2.158 161 E HA 0.600 4.951 4.350 0.001 0.000 0.271 161 E C -1.562 175.035 176.600 -0.006 0.000 0.911 161 E CA -0.608 55.788 56.400 -0.006 0.000 0.767 161 E CB 2.020 31.716 29.700 -0.006 0.000 1.120 161 E HN 0.614 nan 8.360 nan 0.000 0.405 162 L N 1.910 123.130 121.223 -0.005 0.000 2.333 162 L HA 0.528 4.869 4.340 0.001 0.000 0.269 162 L C -0.639 176.229 176.870 -0.004 0.000 1.010 162 L CA -1.022 53.815 54.840 -0.005 0.000 0.818 162 L CB 1.644 43.700 42.059 -0.005 0.000 1.306 162 L HN 0.228 nan 8.230 nan 0.000 0.430 163 V N 3.144 123.055 119.914 -0.004 0.000 2.407 163 V HA 0.481 4.602 4.120 0.001 0.000 0.291 163 V C -0.124 175.968 176.094 -0.003 0.000 1.018 163 V CA -0.487 61.811 62.300 -0.003 0.000 0.842 163 V CB 1.540 33.361 31.823 -0.003 0.000 0.996 163 V HN 0.495 nan 8.190 nan 0.000 0.426 164 L N 5.047 126.269 121.223 -0.003 0.000 2.344 164 L HA 0.813 5.153 4.340 0.001 0.000 0.272 164 L C -0.410 176.458 176.870 -0.002 0.000 1.035 164 L CA -0.382 54.457 54.840 -0.003 0.000 0.807 164 L CB 1.929 43.987 42.059 -0.003 0.000 1.237 164 L HN 0.826 nan 8.230 nan 0.000 0.442 165 D N 0.000 120.399 120.400 -0.002 0.000 6.856 165 D HA 0.000 4.641 4.640 0.001 0.000 0.175 165 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 165 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683