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 3by8_1_A DATA FIRST_RESID 46 DATA SEQUENCE DMTRDGLANK ALAVARTLAD SPEIRQGLQK KPQESGIQAI AEAVRKRNDL DATA SEQUENCE LFIVVTDMQS LRYSHPEAQR IGQPFKGDDI LKALNGEENV AINRGFLAQA DATA SEQUENCE LRVFTPIYDE NHKQIGVVAI GLELSRVTQQ IND 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 46 D HA 0.000 nan 4.640 nan 0.000 0.175 46 D C 0.000 176.301 176.300 0.002 0.000 2.045 46 D CA 0.000 54.002 54.000 0.003 0.000 0.868 46 D CB 0.000 40.803 40.800 0.005 0.000 0.688 47 M N 0.432 120.032 119.600 0.001 0.000 2.319 47 M HA 0.026 4.509 4.480 0.004 0.000 0.265 47 M C 1.353 177.652 176.300 -0.002 0.000 1.068 47 M CA 1.814 57.114 55.300 0.000 0.000 1.118 47 M CB -0.305 32.295 32.600 -0.000 0.000 1.395 47 M HN 0.105 nan 8.290 nan 0.000 0.435 48 T N -0.082 114.471 114.554 -0.002 0.000 2.777 48 T HA -0.136 4.216 4.350 0.004 0.000 0.266 48 T C 1.843 176.539 174.700 -0.006 0.000 1.040 48 T CA 1.607 63.704 62.100 -0.004 0.000 1.141 48 T CB -0.310 68.556 68.868 -0.004 0.000 0.868 48 T HN 0.467 nan 8.240 nan 0.000 0.444 49 R N 1.070 121.568 120.500 -0.003 0.000 2.070 49 R HA -0.152 4.191 4.340 0.004 0.000 0.233 49 R C 1.867 178.164 176.300 -0.004 0.000 1.137 49 R CA 1.989 58.087 56.100 -0.003 0.000 0.945 49 R CB -0.325 29.976 30.300 0.002 0.000 0.845 49 R HN 0.227 nan 8.270 nan 0.000 0.430 50 D N -0.502 119.897 120.400 -0.002 0.000 2.117 50 D HA -0.102 4.541 4.640 0.004 0.000 0.197 50 D C 1.738 178.034 176.300 -0.006 0.000 0.987 50 D CA 1.539 55.539 54.000 -0.001 0.000 0.829 50 D CB -0.605 40.196 40.800 0.002 0.000 0.961 50 D HN 0.527 nan 8.370 nan 0.000 0.460 51 G N 0.634 109.429 108.800 -0.007 0.000 2.446 51 G HA2 -0.217 3.745 3.960 0.004 0.000 0.217 51 G HA3 -0.217 3.745 3.960 0.004 0.000 0.217 51 G C 1.760 176.650 174.900 -0.017 0.000 1.168 51 G CA 0.438 45.532 45.100 -0.010 0.000 0.771 51 G HN 0.263 nan 8.290 nan 0.000 0.551 52 L N 0.605 121.816 121.223 -0.019 0.000 2.056 52 L HA -0.027 4.315 4.340 0.004 0.000 0.207 52 L C 3.417 180.264 176.870 -0.038 0.000 1.078 52 L CA 1.023 55.845 54.840 -0.030 0.000 0.749 52 L CB -0.403 41.638 42.059 -0.030 0.000 0.901 52 L HN 0.304 nan 8.230 nan 0.000 0.433 53 A N 0.159 122.961 122.820 -0.030 0.000 1.902 53 A HA -0.197 4.126 4.320 0.004 0.000 0.217 53 A C 2.050 179.616 177.584 -0.031 0.000 1.181 53 A CA 1.797 53.815 52.037 -0.033 0.000 0.623 53 A CB -0.524 18.468 19.000 -0.013 0.000 0.818 53 A HN 0.431 nan 8.150 nan 0.000 0.443 54 N N 0.064 118.752 118.700 -0.020 0.000 2.188 54 N HA -0.103 4.639 4.740 0.004 0.000 0.184 54 N C 1.601 177.096 175.510 -0.024 0.000 1.018 54 N CA 1.352 54.392 53.050 -0.016 0.000 0.858 54 N CB -0.301 38.180 38.487 -0.009 0.000 0.989 54 N HN 0.557 nan 8.380 nan 0.000 0.426 55 K N 0.819 121.202 120.400 -0.030 0.000 2.057 55 K HA 0.037 4.360 4.320 0.004 0.000 0.206 55 K C 2.064 178.635 176.600 -0.049 0.000 1.050 55 K CA 1.125 57.391 56.287 -0.035 0.000 0.935 55 K CB -0.113 32.366 32.500 -0.035 0.000 0.715 55 K HN 0.103 nan 8.250 nan 0.000 0.439 56 A N 1.512 124.292 122.820 -0.067 0.000 1.902 56 A HA -0.141 4.181 4.320 0.004 0.000 0.217 56 A C 2.116 179.647 177.584 -0.088 0.000 1.181 56 A CA 1.211 53.189 52.037 -0.099 0.000 0.623 56 A CB -0.621 18.299 19.000 -0.134 0.000 0.818 56 A HN 0.183 nan 8.150 nan 0.000 0.443 57 L N -0.917 120.268 121.223 -0.062 0.000 2.083 57 L HA -0.199 4.143 4.340 0.004 0.000 0.209 57 L C 3.064 179.916 176.870 -0.030 0.000 1.083 57 L CA 0.965 55.781 54.840 -0.042 0.000 0.752 57 L CB -0.400 41.650 42.059 -0.016 0.000 0.899 57 L HN 0.473 nan 8.230 nan 0.000 0.433 58 A N -0.622 122.182 122.820 -0.027 0.000 1.902 58 A HA -0.150 4.172 4.320 0.004 0.000 0.217 58 A C 2.251 179.821 177.584 -0.024 0.000 1.181 58 A CA 1.662 53.688 52.037 -0.018 0.000 0.623 58 A CB -0.719 18.271 19.000 -0.017 0.000 0.818 58 A HN 0.215 nan 8.150 nan 0.000 0.443 59 V N -0.088 119.803 119.914 -0.038 0.000 2.295 59 V HA -0.253 3.869 4.120 0.004 0.000 0.246 59 V C 3.054 179.123 176.094 -0.041 0.000 1.049 59 V CA 1.967 64.243 62.300 -0.041 0.000 1.024 59 V CB -1.299 30.490 31.823 -0.058 0.000 0.648 59 V HN 0.611 nan 8.190 nan 0.000 0.447 60 A N -0.001 122.787 122.820 -0.054 0.000 1.902 60 A HA -0.227 4.095 4.320 0.004 0.000 0.217 60 A C 2.378 179.946 177.584 -0.027 0.000 1.181 60 A CA 1.883 53.889 52.037 -0.052 0.000 0.623 60 A CB -0.490 18.467 19.000 -0.072 0.000 0.818 60 A HN 0.514 nan 8.150 nan 0.000 0.443 61 R N -0.986 119.506 120.500 -0.014 0.000 2.096 61 R HA -0.075 4.267 4.340 0.004 0.000 0.235 61 R C 2.277 178.581 176.300 0.006 0.000 1.127 61 R CA 1.781 57.884 56.100 0.006 0.000 0.968 61 R CB -0.700 29.610 30.300 0.017 0.000 0.861 61 R HN 0.527 nan 8.270 nan 0.000 0.440 62 T N 1.553 116.106 114.554 -0.002 0.000 2.708 62 T HA -0.086 4.266 4.350 0.004 0.000 0.266 62 T C 1.844 176.543 174.700 -0.002 0.000 1.037 62 T CA 1.055 63.155 62.100 0.000 0.000 1.146 62 T CB -0.142 68.723 68.868 -0.005 0.000 0.865 62 T HN 0.126 nan 8.240 nan 0.000 0.435 63 L N 0.645 121.863 121.223 -0.009 0.000 2.131 63 L HA -0.056 4.286 4.340 0.004 0.000 0.210 63 L C 2.944 179.806 176.870 -0.014 0.000 1.092 63 L CA 1.042 55.876 54.840 -0.010 0.000 0.759 63 L CB -0.575 41.476 42.059 -0.013 0.000 0.903 63 L HN 0.255 nan 8.230 nan 0.000 0.435 64 A N -0.576 122.234 122.820 -0.016 0.000 1.968 64 A HA -0.146 4.177 4.320 0.004 0.000 0.217 64 A C 1.711 179.296 177.584 0.001 0.000 1.169 64 A CA 1.382 53.405 52.037 -0.024 0.000 0.638 64 A CB -0.209 18.774 19.000 -0.028 0.000 0.812 64 A HN 0.347 nan 8.150 nan 0.000 0.446 65 D N -0.317 120.094 120.400 0.019 0.000 2.339 65 D HA 0.074 4.716 4.640 0.004 0.000 0.217 65 D C 0.464 176.777 176.300 0.022 0.000 1.050 65 D CA 0.322 54.343 54.000 0.035 0.000 0.856 65 D CB 0.067 40.892 40.800 0.041 0.000 0.922 65 D HN 0.261 nan 8.370 nan 0.000 0.518 66 S N 1.390 117.095 115.700 0.010 0.000 2.505 66 S HA 0.139 4.611 4.470 0.004 0.000 0.276 66 S C -1.682 172.921 174.600 0.005 0.000 1.274 66 S CA -1.371 56.833 58.200 0.007 0.000 1.053 66 S CB 1.584 64.786 63.200 0.003 0.000 0.919 66 S HN -0.211 nan 8.310 nan 0.000 0.490 67 P HA -0.043 nan 4.420 nan 0.000 0.222 67 P C 1.004 178.306 177.300 0.002 0.000 1.147 67 P CA 0.700 63.803 63.100 0.006 0.000 0.790 67 P CB 0.220 31.926 31.700 0.009 0.000 0.780 68 E N -0.790 119.412 120.200 0.004 0.000 2.072 68 E HA -0.125 4.228 4.350 0.004 0.000 0.191 68 E C 1.944 178.545 176.600 0.001 0.000 0.985 68 E CA 0.927 57.330 56.400 0.005 0.000 0.801 68 E CB -0.912 28.793 29.700 0.008 0.000 0.750 68 E HN 0.142 nan 8.360 nan 0.000 0.452 69 I N 0.569 121.136 120.570 -0.006 0.000 2.233 69 I HA -0.171 4.002 4.170 0.004 0.000 0.243 69 I C 2.071 178.164 176.117 -0.041 0.000 1.093 69 I CA 1.115 62.405 61.300 -0.017 0.000 1.380 69 I CB -0.787 37.200 38.000 -0.022 0.000 1.067 69 I HN 0.127 nan 8.210 nan 0.000 0.413 70 R N 0.478 120.955 120.500 -0.038 0.000 2.127 70 R HA -0.163 4.179 4.340 0.004 0.000 0.238 70 R C 1.777 178.051 176.300 -0.043 0.000 1.134 70 R CA 0.859 56.929 56.100 -0.050 0.000 0.975 70 R CB -0.255 30.028 30.300 -0.028 0.000 0.865 70 R HN 0.454 nan 8.270 nan 0.000 0.447 71 Q N -0.323 119.465 119.800 -0.020 0.000 2.482 71 Q HA 0.012 4.355 4.340 0.004 0.000 0.209 71 Q C 1.655 177.654 176.000 -0.001 0.000 0.961 71 Q CA 0.880 56.678 55.803 -0.008 0.000 0.945 71 Q CB 0.471 29.212 28.738 0.004 0.000 1.012 71 Q HN 0.475 nan 8.270 nan 0.000 0.515 72 G N -0.684 108.108 108.800 -0.014 0.000 2.887 72 G HA2 0.051 4.013 3.960 0.004 0.000 0.211 72 G HA3 0.051 4.013 3.960 0.004 0.000 0.211 72 G C 1.045 175.948 174.900 0.006 0.000 1.152 72 G CA -0.087 45.026 45.100 0.022 0.000 0.769 72 G HN 0.190 nan 8.290 nan 0.000 0.541 73 L N 0.332 121.467 121.223 -0.147 0.000 2.492 73 L HA 0.192 4.534 4.340 0.004 0.000 0.223 73 L C 2.525 179.364 176.870 -0.051 0.000 1.132 73 L CA 0.838 55.487 54.840 -0.319 0.000 0.850 73 L CB -0.197 41.618 42.059 -0.407 0.000 0.966 73 L HN 0.209 nan 8.230 nan 0.000 0.454 74 Q N -0.540 119.268 119.800 0.013 0.000 2.389 74 Q HA -0.017 4.326 4.340 0.004 0.000 0.204 74 Q C 0.605 176.656 176.000 0.086 0.000 0.944 74 Q CA 0.646 56.474 55.803 0.042 0.000 0.908 74 Q CB 0.233 28.986 28.738 0.024 0.000 1.002 74 Q HN 0.490 nan 8.270 nan 0.000 0.493 75 K N 0.434 120.913 120.400 0.132 0.000 2.627 75 K HA 0.274 4.596 4.320 0.004 0.000 0.269 75 K C -0.318 176.377 176.600 0.159 0.000 1.029 75 K CA -0.696 55.668 56.287 0.128 0.000 1.026 75 K CB 0.400 32.972 32.500 0.120 0.000 1.350 75 K HN -0.303 nan 8.250 nan 0.000 0.506 76 K N 1.378 121.822 120.400 0.073 0.000 2.118 76 K HA 0.170 4.492 4.320 0.004 0.000 0.267 76 K C -2.092 174.420 176.600 -0.146 0.000 0.991 76 K CA -2.174 54.105 56.287 -0.013 0.000 0.916 76 K CB 0.640 33.123 32.500 -0.028 0.000 1.041 76 K HN 0.148 nan 8.250 nan 0.000 0.455 77 P HA -0.217 nan 4.420 nan 0.000 0.215 77 P C 0.581 177.676 177.300 -0.341 0.000 1.163 77 P CA 1.491 64.098 63.100 -0.821 0.000 0.894 77 P CB 0.245 31.508 31.700 -0.729 0.000 0.791 78 Q N -0.712 118.967 119.800 -0.202 0.000 2.368 78 Q HA -0.163 4.179 4.340 0.004 0.000 0.210 78 Q C 0.459 176.423 176.000 -0.059 0.000 0.982 78 Q CA 1.043 56.781 55.803 -0.107 0.000 0.884 78 Q CB -0.300 28.388 28.738 -0.082 0.000 0.933 78 Q HN 0.533 nan 8.270 nan 0.000 0.460 79 E N -1.229 118.944 120.200 -0.045 0.000 3.167 79 E HA 0.219 4.571 4.350 0.004 0.000 0.210 79 E C 0.188 176.807 176.600 0.032 0.000 1.004 79 E CA -0.156 56.242 56.400 -0.003 0.000 1.256 79 E CB 1.038 30.738 29.700 0.001 0.000 1.193 79 E HN -0.004 nan 8.360 nan 0.000 0.448 80 S N 0.344 116.075 115.700 0.051 0.000 2.324 80 S HA 0.193 4.666 4.470 0.004 0.000 0.210 80 S C 1.669 176.323 174.600 0.090 0.000 1.027 80 S CA 0.849 59.122 58.200 0.123 0.000 0.945 80 S CB 0.044 63.393 63.200 0.249 0.000 0.908 80 S HN 0.602 nan 8.310 nan 0.000 0.496 81 G N 0.206 109.053 108.800 0.078 0.000 2.229 81 G HA2 -0.156 3.806 3.960 0.004 0.000 0.189 81 G HA3 -0.156 3.806 3.960 0.004 0.000 0.189 81 G C 0.735 175.675 174.900 0.066 0.000 1.000 81 G CA 0.144 45.279 45.100 0.058 0.000 0.663 81 G HN 0.313 nan 8.290 nan 0.000 0.493 82 I N 1.210 121.839 120.570 0.099 0.000 2.252 82 I HA -0.105 4.067 4.170 0.004 0.000 0.245 82 I C 2.713 178.884 176.117 0.091 0.000 1.102 82 I CA 2.318 63.681 61.300 0.105 0.000 1.385 82 I CB -1.058 37.047 38.000 0.175 0.000 1.064 82 I HN 0.413 nan 8.210 nan 0.000 0.414 83 Q N 1.636 121.490 119.800 0.090 0.000 2.096 83 Q HA -0.209 4.133 4.340 0.004 0.000 0.208 83 Q C 2.258 178.292 176.000 0.055 0.000 0.993 83 Q CA 2.781 58.629 55.803 0.074 0.000 0.862 83 Q CB -0.396 28.376 28.738 0.057 0.000 0.915 83 Q HN 0.458 nan 8.270 nan 0.000 0.416 84 A N 0.624 123.471 122.820 0.045 0.000 1.883 84 A HA -0.191 4.132 4.320 0.004 0.000 0.217 84 A C 2.199 179.802 177.584 0.031 0.000 1.186 84 A CA 1.665 53.722 52.037 0.034 0.000 0.624 84 A CB -1.010 18.007 19.000 0.028 0.000 0.822 84 A HN 0.666 nan 8.150 nan 0.000 0.444 85 I N -0.971 119.619 120.570 0.034 0.000 2.252 85 I HA -0.137 4.035 4.170 0.004 0.000 0.245 85 I C 2.542 178.675 176.117 0.027 0.000 1.102 85 I CA 1.479 62.796 61.300 0.027 0.000 1.385 85 I CB -0.287 37.729 38.000 0.027 0.000 1.064 85 I HN 0.305 nan 8.210 nan 0.000 0.414 86 A N 0.813 123.657 122.820 0.040 0.000 1.908 86 A HA -0.221 4.101 4.320 0.004 0.000 0.218 86 A C 2.169 179.772 177.584 0.032 0.000 1.181 86 A CA 1.821 53.883 52.037 0.041 0.000 0.627 86 A CB -0.640 18.401 19.000 0.068 0.000 0.818 86 A HN 0.552 nan 8.150 nan 0.000 0.445 87 E N -0.171 120.049 120.200 0.034 0.000 2.072 87 E HA -0.107 4.245 4.350 0.004 0.000 0.191 87 E C 2.370 178.979 176.600 0.015 0.000 0.985 87 E CA 1.210 57.626 56.400 0.026 0.000 0.801 87 E CB -0.580 29.138 29.700 0.029 0.000 0.750 87 E HN 0.585 nan 8.360 nan 0.000 0.452 88 A N 1.041 123.869 122.820 0.014 0.000 1.898 88 A HA -0.115 4.207 4.320 0.004 0.000 0.216 88 A C 2.604 180.189 177.584 0.002 0.000 1.181 88 A CA 1.328 53.369 52.037 0.008 0.000 0.620 88 A CB -0.644 18.361 19.000 0.008 0.000 0.819 88 A HN 0.128 nan 8.150 nan 0.000 0.442 89 V N 0.129 120.044 119.914 0.001 0.000 2.407 89 V HA -0.248 3.874 4.120 0.004 0.000 0.248 89 V C 2.612 178.696 176.094 -0.016 0.000 1.055 89 V CA 2.210 64.505 62.300 -0.008 0.000 1.049 89 V CB -0.863 30.956 31.823 -0.008 0.000 0.662 89 V HN 0.661 nan 8.190 nan 0.000 0.455 90 R N 0.571 121.064 120.500 -0.013 0.000 2.080 90 R HA -0.240 4.102 4.340 0.004 0.000 0.236 90 R C 2.446 178.733 176.300 -0.022 0.000 1.137 90 R CA 2.279 58.365 56.100 -0.023 0.000 0.943 90 R CB -0.300 29.996 30.300 -0.007 0.000 0.846 90 R HN 0.510 nan 8.270 nan 0.000 0.431 91 K N 0.251 120.645 120.400 -0.010 0.000 2.009 91 K HA -0.232 4.091 4.320 0.004 0.000 0.210 91 K C 2.272 178.865 176.600 -0.013 0.000 1.049 91 K CA 1.884 58.166 56.287 -0.009 0.000 0.929 91 K CB -0.173 32.326 32.500 -0.002 0.000 0.714 91 K HN 0.044 nan 8.250 nan 0.000 0.440 92 R N 0.504 120.997 120.500 -0.012 0.000 2.152 92 R HA -0.051 4.291 4.340 0.004 0.000 0.232 92 R C 0.661 176.950 176.300 -0.019 0.000 1.117 92 R CA 1.844 57.937 56.100 -0.013 0.000 0.981 92 R CB -0.018 30.276 30.300 -0.010 0.000 0.870 92 R HN 0.323 nan 8.270 nan 0.000 0.451 93 N N 0.258 118.943 118.700 -0.026 0.000 2.235 93 N HA 0.015 4.757 4.740 0.004 0.000 0.209 93 N C -0.934 174.552 175.510 -0.041 0.000 1.122 93 N CA 0.197 53.226 53.050 -0.034 0.000 0.845 93 N CB 0.684 39.145 38.487 -0.043 0.000 1.004 93 N HN 0.093 nan 8.380 nan 0.000 0.499 94 D N 0.917 121.297 120.400 -0.034 0.000 2.737 94 D HA -0.167 4.476 4.640 0.004 0.000 0.238 94 D C -1.088 175.181 176.300 -0.051 0.000 1.157 94 D CA 0.743 54.722 54.000 -0.034 0.000 0.694 94 D CB -0.906 39.877 40.800 -0.028 0.000 1.021 94 D HN 0.283 nan 8.370 nan 0.000 0.420 95 L N 0.349 121.534 121.223 -0.062 0.000 2.319 95 L HA 0.431 4.773 4.340 0.004 0.000 0.267 95 L C 1.529 178.351 176.870 -0.080 0.000 1.011 95 L CA -1.192 53.587 54.840 -0.101 0.000 0.818 95 L CB 1.370 43.345 42.059 -0.141 0.000 1.316 95 L HN 0.010 nan 8.230 nan 0.000 0.432 96 L N 1.733 122.892 121.223 -0.107 0.000 2.095 96 L HA 0.178 4.521 4.340 0.004 0.000 0.204 96 L C -0.157 176.763 176.870 0.083 0.000 1.080 96 L CA 1.466 56.302 54.840 -0.008 0.000 0.759 96 L CB 0.188 42.272 42.059 0.042 0.000 0.914 96 L HN 0.564 nan 8.230 nan 0.000 0.439 97 F N -2.083 117.815 119.950 -0.086 0.000 2.678 97 F HA 0.608 5.137 4.527 0.003 0.000 0.308 97 F C -1.317 174.430 175.800 -0.089 0.000 1.118 97 F CA -1.815 56.113 58.000 -0.120 0.000 0.959 97 F CB 0.587 39.470 39.000 -0.195 0.000 1.305 97 F HN -0.300 nan 8.300 nan 0.000 0.443 98 I N 3.692 124.386 120.570 0.207 0.000 2.476 98 I HA 0.435 4.607 4.170 0.004 0.000 0.281 98 I C -1.317 174.946 176.117 0.243 0.000 1.040 98 I CA -0.944 60.441 61.300 0.140 0.000 1.094 98 I CB 1.872 39.893 38.000 0.034 0.000 1.219 98 I HN 0.522 nan 8.210 nan 0.000 0.450 99 V N 7.254 127.383 119.914 0.358 0.000 2.350 99 V HA 0.349 4.471 4.120 0.004 0.000 0.285 99 V C 0.083 176.322 176.094 0.242 0.000 1.014 99 V CA -0.643 61.851 62.300 0.323 0.000 0.831 99 V CB 2.121 34.204 31.823 0.433 0.000 1.000 99 V HN 0.343 nan 8.190 nan 0.000 0.433 100 V N 5.108 125.141 119.914 0.198 0.000 2.465 100 V HA 0.641 4.764 4.120 0.004 0.000 0.279 100 V C 0.537 176.738 176.094 0.177 0.000 1.045 100 V CA -0.063 62.313 62.300 0.127 0.000 0.938 100 V CB 1.885 33.760 31.823 0.087 0.000 0.986 100 V HN 1.023 nan 8.190 nan 0.000 0.467 101 T N 0.412 115.021 114.554 0.091 0.000 2.916 101 T HA 0.643 4.995 4.350 0.004 0.000 0.292 101 T C -0.627 174.068 174.700 -0.010 0.000 1.064 101 T CA -0.875 61.303 62.100 0.129 0.000 1.011 101 T CB 2.081 71.017 68.868 0.114 0.000 1.152 101 T HN 0.665 nan 8.240 nan 0.000 0.510 102 D N 1.051 121.478 120.400 0.045 0.000 2.478 102 D HA 0.249 4.891 4.640 0.004 0.000 0.274 102 D C 1.335 177.625 176.300 -0.017 0.000 1.234 102 D CA -0.889 53.092 54.000 -0.033 0.000 1.069 102 D CB 0.198 41.028 40.800 0.049 0.000 1.113 102 D HN 0.319 nan 8.370 nan 0.000 0.571 103 M N -1.219 118.366 119.600 -0.026 0.000 2.630 103 M HA -0.003 4.479 4.480 0.004 0.000 0.254 103 M C 0.756 177.055 176.300 -0.002 0.000 1.092 103 M CA 1.014 56.297 55.300 -0.028 0.000 1.087 103 M CB -0.916 31.665 32.600 -0.033 0.000 1.453 103 M HN 0.399 nan 8.290 nan 0.000 0.509 104 Q N -0.391 119.425 119.800 0.027 0.000 2.282 104 Q HA 0.107 4.450 4.340 0.004 0.000 0.206 104 Q C 0.946 176.983 176.000 0.061 0.000 0.878 104 Q CA 0.606 56.432 55.803 0.039 0.000 0.944 104 Q CB 0.295 29.062 28.738 0.048 0.000 1.100 104 Q HN 0.594 nan 8.270 nan 0.000 0.509 105 S N -1.962 113.778 115.700 0.067 0.000 3.091 105 S HA -0.184 4.288 4.470 0.004 0.000 0.275 105 S C -0.079 174.630 174.600 0.182 0.000 1.306 105 S CA 0.104 58.370 58.200 0.110 0.000 1.083 105 S CB -2.287 60.988 63.200 0.124 0.000 1.313 105 S HN 0.368 nan 8.310 nan 0.000 0.673 106 L N 2.081 123.404 121.223 0.167 0.000 2.455 106 L HA 0.304 4.647 4.340 0.004 0.000 0.272 106 L C 1.326 178.350 176.870 0.256 0.000 1.174 106 L CA -0.087 54.859 54.840 0.178 0.000 0.869 106 L CB 0.270 42.418 42.059 0.149 0.000 1.130 106 L HN 0.333 nan 8.230 nan 0.000 0.474 107 R N 2.844 123.468 120.500 0.205 0.000 2.438 107 R HA 0.084 4.426 4.340 0.004 0.000 0.287 107 R C -0.422 175.985 176.300 0.177 0.000 1.077 107 R CA -0.192 56.055 56.100 0.245 0.000 1.034 107 R CB 0.670 31.086 30.300 0.194 0.000 0.993 107 R HN 0.478 nan 8.270 nan 0.000 0.459 108 Y N -0.110 120.245 120.300 0.092 0.000 2.444 108 Y HA 0.092 4.643 4.550 0.002 0.000 0.249 108 Y C 0.461 176.406 175.900 0.075 0.000 1.134 108 Y CA -0.028 58.112 58.100 0.066 0.000 1.261 108 Y CB 0.865 39.355 38.460 0.051 0.000 1.143 108 Y HN 0.619 nan 8.280 nan 0.000 0.523 109 S N -1.109 114.724 115.700 0.222 0.000 2.567 109 S HA 0.550 5.022 4.470 0.004 0.000 0.270 109 S C -1.665 173.077 174.600 0.237 0.000 1.152 109 S CA -0.713 57.597 58.200 0.182 0.000 0.835 109 S CB 2.853 66.151 63.200 0.163 0.000 1.115 109 S HN 0.231 nan 8.310 nan 0.000 0.459 110 H N 0.254 119.368 119.070 0.075 0.000 3.057 110 H HA 0.268 4.826 4.556 0.003 0.000 0.308 110 H C -3.041 172.314 175.328 0.046 0.000 1.276 110 H CA -0.880 55.201 56.048 0.055 0.000 1.325 110 H CB 1.860 31.624 29.762 0.003 0.000 1.963 110 H HN 0.410 nan 8.280 nan 0.000 0.524 111 P HA -0.074 nan 4.420 nan 0.000 0.219 111 P C -0.476 176.923 177.300 0.165 0.000 1.146 111 P CA 1.278 64.406 63.100 0.047 0.000 0.808 111 P CB 0.337 32.024 31.700 -0.022 0.000 0.779 112 E N -0.685 119.756 120.200 0.402 0.000 2.014 112 E HA 0.336 4.688 4.350 0.004 0.000 0.275 112 E C 0.862 177.508 176.600 0.078 0.000 0.997 112 E CA -0.418 56.090 56.400 0.181 0.000 0.804 112 E CB 0.747 30.500 29.700 0.087 0.000 1.090 112 E HN 0.000 nan 8.360 nan 0.000 0.401 113 A N 3.968 126.812 122.820 0.039 0.000 2.032 113 A HA -0.295 4.027 4.320 0.004 0.000 0.221 113 A C 2.073 179.624 177.584 -0.055 0.000 1.165 113 A CA 1.603 53.643 52.037 0.005 0.000 0.645 113 A CB -0.460 18.542 19.000 0.002 0.000 0.807 113 A HN 0.733 nan 8.150 nan 0.000 0.453 114 Q N -0.646 119.099 119.800 -0.091 0.000 2.439 114 Q HA -0.105 4.237 4.340 0.004 0.000 0.211 114 Q C 1.566 177.452 176.000 -0.191 0.000 0.978 114 Q CA 1.301 57.025 55.803 -0.132 0.000 0.897 114 Q CB -0.280 28.369 28.738 -0.147 0.000 0.956 114 Q HN 0.661 nan 8.270 nan 0.000 0.483 115 R N 0.394 120.746 120.500 -0.247 0.000 2.317 115 R HA 0.286 4.629 4.340 0.004 0.000 0.208 115 R C 0.202 176.395 176.300 -0.178 0.000 0.914 115 R CA -0.145 55.760 56.100 -0.325 0.000 1.060 115 R CB 0.203 30.103 30.300 -0.666 0.000 1.015 115 R HN 0.277 nan 8.270 nan 0.000 0.498 116 I N 0.920 121.425 120.570 -0.108 0.000 2.648 116 I HA -0.036 4.136 4.170 0.004 0.000 0.284 116 I C 1.291 177.343 176.117 -0.109 0.000 1.153 116 I CA 0.973 62.228 61.300 -0.075 0.000 1.426 116 I CB 0.802 38.762 38.000 -0.067 0.000 1.381 116 I HN 0.427 nan 8.210 nan 0.000 0.571 117 G N 4.111 112.841 108.800 -0.117 0.000 2.176 117 G HA2 -0.219 3.744 3.960 0.004 0.000 0.253 117 G HA3 -0.219 3.744 3.960 0.004 0.000 0.253 117 G C 0.101 174.967 174.900 -0.057 0.000 0.979 117 G CA -0.305 44.727 45.100 -0.113 0.000 0.641 117 G HN 0.625 nan 8.290 nan 0.000 0.530 118 Q N 0.274 120.048 119.800 -0.044 0.000 2.297 118 Q HA 0.542 4.884 4.340 0.004 0.000 0.269 118 Q C -2.736 173.289 176.000 0.041 0.000 1.051 118 Q CA -2.238 53.552 55.803 -0.022 0.000 0.869 118 Q CB 1.910 30.604 28.738 -0.073 0.000 1.346 118 Q HN 0.137 nan 8.270 nan 0.000 0.457 119 P HA -0.018 nan 4.420 nan 0.000 0.271 119 P C -0.917 176.483 177.300 0.167 0.000 1.216 119 P CA -0.139 63.036 63.100 0.125 0.000 0.776 119 P CB 0.272 32.032 31.700 0.100 0.000 0.881 120 F N 3.244 123.244 119.950 0.083 0.000 2.602 120 F HA 0.036 4.565 4.527 0.003 0.000 0.367 120 F C 0.960 176.807 175.800 0.078 0.000 1.126 120 F CA 0.376 58.436 58.000 0.099 0.000 1.321 120 F CB 0.447 39.517 39.000 0.117 0.000 1.094 120 F HN 0.134 nan 8.300 nan 0.000 0.594 121 K N 4.309 124.384 120.400 -0.540 0.000 2.293 121 K HA 0.606 4.928 4.320 0.004 0.000 0.267 121 K C -0.773 175.616 176.600 -0.351 0.000 1.010 121 K CA -0.262 55.821 56.287 -0.340 0.000 0.875 121 K CB 0.745 32.983 32.500 -0.436 0.000 1.106 121 K HN 0.973 nan 8.250 nan 0.000 0.450 122 G N 3.479 112.296 108.800 0.029 0.000 2.542 122 G HA2 -0.071 3.891 3.960 0.004 0.000 0.391 122 G HA3 -0.071 3.891 3.960 0.004 0.000 0.391 122 G C -0.492 174.545 174.900 0.230 0.000 1.551 122 G CA -0.807 44.396 45.100 0.173 0.000 0.946 122 G HN 0.647 nan 8.290 nan 0.000 0.662 123 D N 1.001 121.456 120.400 0.092 0.000 2.371 123 D HA -0.017 4.625 4.640 0.004 0.000 0.221 123 D C 1.973 178.234 176.300 -0.066 0.000 0.986 123 D CA 1.123 55.137 54.000 0.022 0.000 0.899 123 D CB 0.236 41.037 40.800 0.002 0.000 0.902 123 D HN 0.645 nan 8.370 nan 0.000 0.530 124 D N 0.371 120.732 120.400 -0.064 0.000 2.348 124 D HA -0.126 4.516 4.640 0.004 0.000 0.216 124 D C 1.945 177.675 176.300 -0.950 0.000 0.970 124 D CA 0.013 53.828 54.000 -0.308 0.000 0.889 124 D CB -0.408 40.355 40.800 -0.063 0.000 0.912 124 D HN 0.300 nan 8.370 nan 0.000 0.524 125 I N 0.036 120.135 120.570 -0.785 0.000 2.928 125 I HA -0.097 4.075 4.170 0.004 0.000 0.266 125 I C 1.971 177.799 176.117 -0.482 0.000 1.234 125 I CA 0.221 60.958 61.300 -0.938 0.000 1.483 125 I CB 0.110 37.700 38.000 -0.684 0.000 1.097 125 I HN -0.102 nan 8.210 nan 0.000 0.455 126 L N 0.591 121.632 121.223 -0.302 0.000 2.042 126 L HA -0.263 4.079 4.340 0.004 0.000 0.210 126 L C 2.477 179.250 176.870 -0.163 0.000 1.076 126 L CA 1.574 56.309 54.840 -0.175 0.000 0.749 126 L CB -0.715 41.281 42.059 -0.106 0.000 0.893 126 L HN 0.138 nan 8.230 nan 0.000 0.432 127 K N 0.016 120.304 120.400 -0.186 0.000 2.103 127 K HA -0.170 4.152 4.320 0.004 0.000 0.207 127 K C 2.185 178.718 176.600 -0.112 0.000 1.048 127 K CA 1.421 57.633 56.287 -0.125 0.000 0.930 127 K CB -0.268 32.165 32.500 -0.112 0.000 0.716 127 K HN 0.319 nan 8.250 nan 0.000 0.444 128 A N 0.962 123.680 122.820 -0.170 0.000 2.015 128 A HA -0.071 4.252 4.320 0.004 0.000 0.219 128 A C 1.867 179.388 177.584 -0.106 0.000 1.163 128 A CA 0.997 52.969 52.037 -0.108 0.000 0.646 128 A CB -0.383 18.571 19.000 -0.078 0.000 0.806 128 A HN 0.183 nan 8.150 nan 0.000 0.448 129 L N -0.123 121.028 121.223 -0.120 0.000 2.610 129 L HA 0.007 4.349 4.340 0.004 0.000 0.232 129 L C 0.749 177.583 176.870 -0.061 0.000 1.149 129 L CA 0.303 55.086 54.840 -0.094 0.000 0.872 129 L CB -0.171 41.837 42.059 -0.086 0.000 0.992 129 L HN 0.378 nan 8.230 nan 0.000 0.447 130 N N -0.070 118.601 118.700 -0.047 0.000 2.338 130 N HA 0.142 4.885 4.740 0.004 0.000 0.251 130 N C 1.034 176.556 175.510 0.020 0.000 1.199 130 N CA 0.739 53.781 53.050 -0.012 0.000 0.879 130 N CB 1.382 39.861 38.487 -0.014 0.000 1.159 130 N HN 0.265 nan 8.380 nan 0.000 0.514 131 G N 0.971 109.780 108.800 0.016 0.000 2.148 131 G HA2 -0.224 3.739 3.960 0.004 0.000 0.254 131 G HA3 -0.224 3.739 3.960 0.004 0.000 0.254 131 G C -0.116 174.846 174.900 0.103 0.000 0.981 131 G CA 0.153 45.309 45.100 0.093 0.000 0.670 131 G HN 0.263 nan 8.290 nan 0.000 0.528 132 E N 0.353 120.579 120.200 0.044 0.000 2.227 132 E HA 0.417 4.769 4.350 0.004 0.000 0.268 132 E C 0.267 176.890 176.600 0.038 0.000 0.907 132 E CA -0.630 55.797 56.400 0.047 0.000 0.786 132 E CB 1.337 31.051 29.700 0.023 0.000 1.191 132 E HN 0.555 nan 8.360 nan 0.000 0.411 133 E N 1.139 121.374 120.200 0.058 0.000 2.371 133 E HA 0.257 4.610 4.350 0.004 0.000 0.257 133 E C -0.215 176.429 176.600 0.073 0.000 1.134 133 E CA -0.235 56.211 56.400 0.077 0.000 0.919 133 E CB 0.732 30.478 29.700 0.076 0.000 1.025 133 E HN 0.201 nan 8.360 nan 0.000 0.438 134 N N -0.233 118.550 118.700 0.137 0.000 2.484 134 N HA 0.352 5.095 4.740 0.004 0.000 0.269 134 N C -2.116 173.549 175.510 0.257 0.000 1.237 134 N CA -0.491 52.639 53.050 0.132 0.000 0.838 134 N CB 1.908 40.392 38.487 -0.006 0.000 1.593 134 N HN 0.146 nan 8.380 nan 0.000 0.485 135 V N 0.701 120.724 119.914 0.181 0.000 2.686 135 V HA 1.002 5.125 4.120 0.004 0.000 0.306 135 V C -0.587 175.603 176.094 0.161 0.000 1.065 135 V CA -0.541 61.866 62.300 0.178 0.000 0.894 135 V CB 1.017 32.895 31.823 0.092 0.000 1.004 135 V HN 0.956 nan 8.190 nan 0.000 0.424 136 A N 4.592 127.533 122.820 0.201 0.000 2.599 136 A HA 0.921 5.243 4.320 0.004 0.000 0.290 136 A C -1.572 176.103 177.584 0.152 0.000 1.101 136 A CA -0.562 51.573 52.037 0.163 0.000 0.674 136 A CB 1.519 20.630 19.000 0.185 0.000 1.277 136 A HN 0.692 nan 8.150 nan 0.000 0.419 137 I N 1.659 122.298 120.570 0.114 0.000 2.362 137 I HA 0.488 4.660 4.170 0.004 0.000 0.289 137 I C -0.118 176.063 176.117 0.106 0.000 0.994 137 I CA -0.311 61.048 61.300 0.098 0.000 1.158 137 I CB 1.584 39.621 38.000 0.062 0.000 1.315 137 I HN 0.724 nan 8.210 nan 0.000 0.451 138 N N 5.043 123.818 118.700 0.125 0.000 3.387 138 N HA 0.554 5.296 4.740 0.004 0.000 0.294 138 N C -1.772 173.794 175.510 0.093 0.000 1.519 138 N CA -0.821 52.293 53.050 0.106 0.000 0.875 138 N CB 1.784 40.361 38.487 0.150 0.000 1.657 138 N HN 0.627 nan 8.380 nan 0.000 0.527 139 R N -0.994 119.525 120.500 0.033 0.000 2.629 139 R HA 0.723 5.065 4.340 0.004 0.000 0.266 139 R C -0.303 175.901 176.300 -0.160 0.000 1.051 139 R CA -0.771 55.313 56.100 -0.027 0.000 0.895 139 R CB 0.871 31.152 30.300 -0.032 0.000 1.246 139 R HN 0.507 nan 8.270 nan 0.000 0.459 140 G N 0.784 109.424 108.800 -0.267 0.000 2.754 140 G HA2 0.204 4.167 3.960 0.004 0.000 0.210 140 G HA3 0.204 4.167 3.960 0.004 0.000 0.210 140 G C -0.218 174.286 174.900 -0.660 0.000 2.092 140 G CA -0.382 44.409 45.100 -0.516 0.000 0.766 140 G HN 0.385 nan 8.290 nan 0.000 0.745 141 F N 0.693 120.570 119.950 -0.123 0.000 2.731 141 F HA 0.491 5.020 4.527 0.004 0.000 0.298 141 F C 1.182 176.970 175.800 -0.020 0.000 1.106 141 F CA -0.199 57.760 58.000 -0.068 0.000 1.329 141 F CB 0.107 39.052 39.000 -0.092 0.000 1.100 141 F HN -0.093 nan 8.300 nan 0.000 0.592 142 L N -0.657 120.623 121.223 0.096 0.000 2.657 142 L HA 0.621 4.964 4.340 0.004 0.000 0.240 142 L C 0.881 177.784 176.870 0.055 0.000 1.151 142 L CA -1.326 53.566 54.840 0.086 0.000 0.831 142 L CB -0.064 42.037 42.059 0.069 0.000 1.539 142 L HN -0.106 nan 8.230 nan 0.000 0.511 143 A N -0.401 122.461 122.820 0.069 0.000 2.386 143 A HA 0.157 4.479 4.320 0.004 0.000 0.246 143 A C -0.145 177.478 177.584 0.065 0.000 1.089 143 A CA -0.218 51.853 52.037 0.056 0.000 0.790 143 A CB -0.063 18.970 19.000 0.055 0.000 1.042 143 A HN 0.670 nan 8.150 nan 0.000 0.497 144 Q N -0.535 119.294 119.800 0.047 0.000 2.315 144 Q HA 0.378 4.721 4.340 0.004 0.000 0.289 144 Q C 0.026 176.069 176.000 0.072 0.000 1.044 144 Q CA 0.808 56.643 55.803 0.052 0.000 0.920 144 Q CB 0.580 29.338 28.738 0.034 0.000 1.214 144 Q HN 0.875 nan 8.270 nan 0.000 0.392 145 A N 2.209 125.087 122.820 0.096 0.000 2.587 145 A HA 0.554 4.877 4.320 0.004 0.000 0.293 145 A C -1.847 175.786 177.584 0.081 0.000 1.087 145 A CA -0.771 51.323 52.037 0.094 0.000 0.692 145 A CB 1.242 20.340 19.000 0.164 0.000 1.291 145 A HN 0.545 nan 8.150 nan 0.000 0.407 146 L N 1.024 122.265 121.223 0.031 0.000 2.265 146 L HA 0.702 5.044 4.340 0.004 0.000 0.288 146 L C -0.039 176.816 176.870 -0.024 0.000 1.058 146 L CA 0.291 55.142 54.840 0.019 0.000 0.809 146 L CB 0.207 42.262 42.059 -0.007 0.000 1.179 146 L HN 0.673 nan 8.230 nan 0.000 0.429 147 R N 4.068 124.587 120.500 0.031 0.000 2.670 147 R HA 0.818 5.160 4.340 0.004 0.000 0.289 147 R C -1.142 175.115 176.300 -0.071 0.000 0.965 147 R CA -0.797 55.267 56.100 -0.059 0.000 0.899 147 R CB 2.209 32.614 30.300 0.174 0.000 1.173 147 R HN 0.563 nan 8.270 nan 0.000 0.456 148 V N -0.736 118.979 119.914 -0.330 0.000 3.001 148 V HA 0.793 4.915 4.120 0.004 0.000 0.314 148 V C -1.165 174.626 176.094 -0.505 0.000 1.099 148 V CA -0.879 61.306 62.300 -0.191 0.000 0.989 148 V CB 1.789 33.546 31.823 -0.111 0.000 1.040 148 V HN 0.585 nan 8.190 nan 0.000 0.434 149 F N 0.427 120.364 119.950 -0.021 0.000 2.581 149 F HA 0.808 5.337 4.527 0.004 0.000 0.311 149 F C 0.092 175.864 175.800 -0.047 0.000 1.113 149 F CA -0.382 57.592 58.000 -0.044 0.000 0.935 149 F CB 2.422 41.382 39.000 -0.068 0.000 1.232 149 F HN 0.798 nan 8.300 nan 0.000 0.445 150 T N 3.673 118.286 114.554 0.099 0.000 2.916 150 T HA 0.581 4.933 4.350 0.004 0.000 0.305 150 T C -3.039 171.638 174.700 -0.037 0.000 1.119 150 T CA -2.072 60.052 62.100 0.040 0.000 1.008 150 T CB 2.064 70.945 68.868 0.023 0.000 1.129 150 T HN 0.261 nan 8.240 nan 0.000 0.480 151 P HA 0.452 nan 4.420 nan 0.000 0.277 151 P C -0.856 176.177 177.300 -0.446 0.000 1.240 151 P CA -0.389 62.512 63.100 -0.332 0.000 0.798 151 P CB 0.800 32.206 31.700 -0.489 0.000 0.979 152 I N 2.224 122.489 120.570 -0.508 0.000 2.378 152 I HA 0.321 4.494 4.170 0.004 0.000 0.291 152 I C -0.259 175.526 176.117 -0.554 0.000 0.992 152 I CA -0.767 60.307 61.300 -0.378 0.000 1.154 152 I CB 0.851 38.715 38.000 -0.225 0.000 1.315 152 I HN 0.270 nan 8.210 nan 0.000 0.448 153 Y N 3.260 123.467 120.300 -0.154 0.000 2.509 153 Y HA 0.318 4.870 4.550 0.003 0.000 0.341 153 Y C 0.192 176.017 175.900 -0.125 0.000 1.038 153 Y CA -1.101 56.873 58.100 -0.210 0.000 1.089 153 Y CB 1.165 39.373 38.460 -0.419 0.000 1.241 153 Y HN 0.592 nan 8.280 nan 0.000 0.468 154 D N -0.374 120.069 120.400 0.071 0.000 2.440 154 D HA 0.061 4.703 4.640 0.004 0.000 0.269 154 D C 0.694 177.030 176.300 0.060 0.000 1.249 154 D CA -0.269 53.756 54.000 0.041 0.000 1.055 154 D CB 0.576 41.391 40.800 0.024 0.000 1.104 154 D HN 0.415 nan 8.370 nan 0.000 0.561 155 E N -0.740 119.487 120.200 0.044 0.000 2.267 155 E HA -0.117 4.235 4.350 0.004 0.000 0.197 155 E C 0.677 177.310 176.600 0.056 0.000 0.998 155 E CA 0.746 57.173 56.400 0.046 0.000 0.830 155 E CB -0.269 29.449 29.700 0.031 0.000 0.751 155 E HN 0.417 nan 8.360 nan 0.000 0.491 156 N N -0.010 118.726 118.700 0.060 0.000 2.270 156 N HA -0.038 4.704 4.740 0.004 0.000 0.198 156 N C -0.225 175.356 175.510 0.119 0.000 1.117 156 N CA 0.097 53.187 53.050 0.067 0.000 0.845 156 N CB 0.134 38.651 38.487 0.049 0.000 0.980 156 N HN 0.261 nan 8.380 nan 0.000 0.486 157 H N -0.331 118.739 119.070 0.000 0.000 2.903 157 H HA -0.162 4.396 4.556 0.004 0.000 0.285 157 H C -0.184 175.183 175.328 0.065 0.000 1.231 157 H CA 0.657 56.669 56.048 -0.059 0.000 1.135 157 H CB -0.803 28.825 29.762 -0.222 0.000 1.328 157 H HN 0.001 nan 8.280 nan 0.000 0.388 158 K N 1.616 122.089 120.400 0.122 0.000 2.201 158 K HA 0.218 4.540 4.320 0.004 0.000 0.278 158 K C -0.187 176.504 176.600 0.153 0.000 1.027 158 K CA -0.481 55.884 56.287 0.129 0.000 0.909 158 K CB 1.119 33.662 32.500 0.072 0.000 1.062 158 K HN 0.560 nan 8.250 nan 0.000 0.465 159 Q N 4.129 124.013 119.800 0.139 0.000 2.311 159 Q HA 0.072 4.414 4.340 0.004 0.000 0.272 159 Q C 0.873 176.808 176.000 -0.108 0.000 1.012 159 Q CA 0.128 55.872 55.803 -0.099 0.000 0.891 159 Q CB 0.447 29.090 28.738 -0.158 0.000 1.201 159 Q HN 0.750 nan 8.270 nan 0.000 0.391 160 I N 0.011 120.478 120.570 -0.172 0.000 4.327 160 I HA 0.557 4.729 4.170 0.004 0.000 0.331 160 I C 0.543 176.563 176.117 -0.161 0.000 1.348 160 I CA -0.139 61.083 61.300 -0.130 0.000 1.152 160 I CB 0.995 38.932 38.000 -0.105 0.000 1.151 160 I HN 0.575 nan 8.210 nan 0.000 0.410 161 G N 0.699 109.376 108.800 -0.206 0.000 2.427 161 G HA2 0.543 4.505 3.960 0.004 0.000 0.306 161 G HA3 0.543 4.505 3.960 0.004 0.000 0.306 161 G C -1.855 172.931 174.900 -0.191 0.000 1.280 161 G CA -0.341 44.651 45.100 -0.180 0.000 0.837 161 G HN -0.088 nan 8.290 nan 0.000 0.482 162 V N -0.570 119.265 119.914 -0.133 0.000 2.888 162 V HA 0.639 4.762 4.120 0.004 0.000 0.309 162 V C -0.607 175.456 176.094 -0.053 0.000 1.114 162 V CA -0.696 61.546 62.300 -0.097 0.000 0.940 162 V CB 1.990 33.772 31.823 -0.069 0.000 1.021 162 V HN 0.747 nan 8.190 nan 0.000 0.426 163 V N 3.028 122.918 119.914 -0.040 0.000 2.384 163 V HA 0.813 4.935 4.120 0.004 0.000 0.287 163 V C 0.302 176.367 176.094 -0.048 0.000 1.020 163 V CA -0.387 61.899 62.300 -0.025 0.000 0.850 163 V CB 1.505 33.306 31.823 -0.038 0.000 0.987 163 V HN 1.025 nan 8.190 nan 0.000 0.436 164 A N 6.824 129.619 122.820 -0.041 0.000 2.318 164 A HA 0.916 5.238 4.320 0.004 0.000 0.324 164 A C -0.744 176.763 177.584 -0.127 0.000 1.170 164 A CA -0.486 51.416 52.037 -0.225 0.000 0.810 164 A CB 0.712 19.688 19.000 -0.040 0.000 1.198 164 A HN 0.765 nan 8.150 nan 0.000 0.484 165 I N 1.857 122.147 120.570 -0.468 0.000 2.582 165 I HA 0.568 4.740 4.170 0.004 0.000 0.292 165 I C 0.446 175.907 176.117 -1.094 0.000 1.066 165 I CA -0.587 60.298 61.300 -0.691 0.000 1.053 165 I CB 2.603 40.367 38.000 -0.393 0.000 1.241 165 I HN 0.751 nan 8.210 nan 0.000 0.421 166 G N 5.802 113.511 108.800 -1.818 0.000 2.482 166 G HA2 0.789 4.752 3.960 0.004 0.000 0.317 166 G HA3 0.789 4.752 3.960 0.004 0.000 0.317 166 G C -1.360 173.211 174.900 -0.548 0.000 1.241 166 G CA -0.525 43.872 45.100 -1.171 0.000 0.967 166 G HN 0.403 nan 8.290 nan 0.000 0.482 167 L N 0.938 122.002 121.223 -0.265 0.000 2.325 167 L HA 0.386 4.728 4.340 0.004 0.000 0.281 167 L C 0.398 177.234 176.870 -0.057 0.000 1.004 167 L CA -0.696 54.061 54.840 -0.138 0.000 0.823 167 L CB 2.252 44.248 42.059 -0.105 0.000 1.236 167 L HN 0.596 nan 8.230 nan 0.000 0.415 168 E N 2.274 122.459 120.200 -0.025 0.000 2.480 168 E HA -0.020 4.333 4.350 0.004 0.000 0.258 168 E C 0.922 177.527 176.600 0.008 0.000 0.984 168 E CA -0.003 56.404 56.400 0.012 0.000 0.930 168 E CB 0.758 30.467 29.700 0.015 0.000 0.936 168 E HN 0.595 nan 8.360 nan 0.000 0.466 169 L N 3.295 124.530 121.223 0.020 0.000 2.043 169 L HA -0.261 4.082 4.340 0.004 0.000 0.212 169 L C 2.435 179.311 176.870 0.010 0.000 1.075 169 L CA 1.811 56.661 54.840 0.016 0.000 0.752 169 L CB -0.522 41.551 42.059 0.023 0.000 0.891 169 L HN 0.648 nan 8.230 nan 0.000 0.432 170 S N -0.443 115.264 115.700 0.012 0.000 2.419 170 S HA -0.194 4.278 4.470 0.004 0.000 0.233 170 S C 1.902 176.505 174.600 0.005 0.000 1.016 170 S CA 0.779 58.984 58.200 0.009 0.000 0.974 170 S CB -0.381 62.826 63.200 0.011 0.000 0.786 170 S HN 0.449 nan 8.310 nan 0.000 0.492 171 R N 0.488 120.989 120.500 0.002 0.000 2.153 171 R HA 0.154 4.496 4.340 0.004 0.000 0.218 171 R C 2.113 178.409 176.300 -0.006 0.000 1.072 171 R CA 0.950 57.048 56.100 -0.004 0.000 0.990 171 R CB -0.551 29.744 30.300 -0.008 0.000 0.889 171 R HN 0.342 nan 8.270 nan 0.000 0.452 172 V N 0.639 120.550 119.914 -0.005 0.000 2.427 172 V HA -0.204 3.918 4.120 0.004 0.000 0.248 172 V C 2.081 178.174 176.094 -0.002 0.000 1.051 172 V CA 1.990 64.287 62.300 -0.006 0.000 1.048 172 V CB -0.388 31.433 31.823 -0.004 0.000 0.666 172 V HN 0.342 nan 8.190 nan 0.000 0.456 173 T N -0.542 114.013 114.554 0.001 0.000 2.746 173 T HA -0.236 4.116 4.350 0.004 0.000 0.267 173 T C 1.946 176.646 174.700 0.000 0.000 1.039 173 T CA 1.592 63.693 62.100 0.002 0.000 1.142 173 T CB -0.223 68.648 68.868 0.004 0.000 0.866 173 T HN 0.540 nan 8.240 nan 0.000 0.444 174 Q N 0.425 120.225 119.800 -0.000 0.000 2.096 174 Q HA -0.146 4.197 4.340 0.004 0.000 0.204 174 Q C 2.660 178.659 176.000 -0.002 0.000 0.982 174 Q CA 1.122 56.925 55.803 -0.001 0.000 0.850 174 Q CB -0.097 28.640 28.738 -0.001 0.000 0.901 174 Q HN 0.460 nan 8.270 nan 0.000 0.422 175 Q N 0.208 120.006 119.800 -0.004 0.000 2.119 175 Q HA -0.083 4.259 4.340 0.004 0.000 0.201 175 Q C 2.163 178.161 176.000 -0.004 0.000 0.972 175 Q CA 1.025 56.824 55.803 -0.005 0.000 0.847 175 Q CB -0.107 28.626 28.738 -0.008 0.000 0.903 175 Q HN 0.491 nan 8.270 nan 0.000 0.433 176 I N 1.422 121.991 120.570 -0.003 0.000 2.179 176 I HA -0.294 3.879 4.170 0.004 0.000 0.242 176 I C 1.797 177.913 176.117 -0.001 0.000 1.088 176 I CA 0.845 62.144 61.300 -0.001 0.000 1.357 176 I CB -0.473 37.527 38.000 -0.000 0.000 1.051 176 I HN 0.154 nan 8.210 nan 0.000 0.409 177 N N 1.178 119.877 118.700 -0.000 0.000 2.036 177 N HA -0.154 4.588 4.740 0.004 0.000 0.199 177 N C 0.561 176.071 175.510 -0.001 0.000 1.036 177 N CA 1.238 54.288 53.050 -0.000 0.000 0.870 177 N CB -0.868 37.619 38.487 0.000 0.000 1.055 177 N HN 0.319 nan 8.380 nan 0.000 0.436 178 D N 0.000 120.399 120.400 -0.001 0.000 6.856 178 D HA 0.000 4.642 4.640 0.004 0.000 0.175 178 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 178 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 178 D HN 0.000 nan 8.370 nan 0.000 0.683