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 3aaj_1_B DATA FIRST_RESID 28 DATA SEQUENCE LWNVFQRVDK DRSGVISDTE LQQALSNGTW TPFNPVTVRS IISMFDRENK DATA SEQUENCE AGVNFSEFTG VWKYITDWQN VFRTYDRDNS GMIDKNELKQ ALSGYRLSDQ DATA SEQUENCE FHDILIRKFD RQGRGQIAFD DFIQGCIVLQ RLTDIFRRYD TDQDGWIQVS DATA SEQUENCE YEQYLSMVFS IV 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 177.134 176.870 0.440 0.000 1.165 28 L CA 0.000 55.043 54.840 0.338 0.000 0.813 28 L CB 0.000 42.300 42.059 0.402 0.000 0.961 29 W N 2.902 124.346 121.300 0.239 0.000 2.302 29 W HA -0.287 4.374 4.660 0.002 0.000 0.320 29 W C 1.551 178.069 176.519 -0.003 0.000 1.241 29 W CA 2.819 60.113 57.345 -0.084 0.000 1.264 29 W CB -0.330 28.961 29.460 -0.282 0.000 1.154 29 W HN 0.284 nan 8.180 nan 0.000 0.483 30 N N 0.123 118.836 118.700 0.023 0.000 2.094 30 N HA -0.229 4.512 4.740 0.002 0.000 0.191 30 N C 1.620 177.025 175.510 -0.174 0.000 1.023 30 N CA 2.312 55.309 53.050 -0.088 0.000 0.857 30 N CB -0.771 37.737 38.487 0.034 0.000 1.013 30 N HN -0.053 nan 8.380 nan 0.000 0.426 31 V N 0.676 120.530 119.914 -0.101 0.000 2.343 31 V HA -0.216 3.906 4.120 0.002 0.000 0.247 31 V C 1.813 177.686 176.094 -0.369 0.000 1.051 31 V CA 1.466 63.653 62.300 -0.189 0.000 1.036 31 V CB -0.691 31.020 31.823 -0.185 0.000 0.654 31 V HN 0.305 nan 8.190 nan 0.000 0.451 32 F N 0.611 120.243 119.950 -0.530 0.000 2.171 32 F HA -0.193 4.335 4.527 0.002 0.000 0.300 32 F C 2.474 177.779 175.800 -0.825 0.000 1.090 32 F CA 1.954 59.411 58.000 -0.905 0.000 1.293 32 F CB -0.178 38.440 39.000 -0.637 0.000 1.013 32 F HN 0.107 nan 8.300 nan 0.000 0.486 33 Q N 0.000 119.330 119.800 -0.784 0.000 2.079 33 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 33 Q C 2.361 178.027 176.000 -0.557 0.000 0.974 33 Q CA 1.551 56.916 55.803 -0.730 0.000 0.840 33 Q CB -0.105 28.279 28.738 -0.589 0.000 0.898 33 Q HN 0.412 nan 8.270 nan 0.000 0.430 34 R N -0.503 119.733 120.500 -0.440 0.000 2.103 34 R HA -0.156 4.186 4.340 0.002 0.000 0.242 34 R C 2.242 178.334 176.300 -0.347 0.000 1.142 34 R CA 1.601 57.512 56.100 -0.315 0.000 0.960 34 R CB -0.354 29.810 30.300 -0.228 0.000 0.858 34 R HN 0.127 nan 8.270 nan 0.000 0.439 35 V N 0.863 120.488 119.914 -0.482 0.000 2.453 35 V HA -0.145 3.976 4.120 0.002 0.000 0.247 35 V C 0.758 176.556 176.094 -0.493 0.000 1.048 35 V CA 1.150 63.175 62.300 -0.457 0.000 1.049 35 V CB -0.421 31.078 31.823 -0.540 0.000 0.672 35 V HN 0.243 nan 8.190 nan 0.000 0.457 36 D N 0.693 120.666 120.400 -0.712 0.000 2.441 36 D HA 0.037 4.678 4.640 0.002 0.000 0.243 36 D C 1.389 177.457 176.300 -0.385 0.000 1.257 36 D CA 0.182 53.810 54.000 -0.619 0.000 1.027 36 D CB 0.410 40.679 40.800 -0.885 0.000 1.084 36 D HN 0.028 nan 8.370 nan 0.000 0.514 37 K N 1.789 122.027 120.400 -0.269 0.000 2.025 37 K HA -0.109 4.212 4.320 0.002 0.000 0.207 37 K C 0.909 177.421 176.600 -0.148 0.000 1.049 37 K CA 1.053 57.230 56.287 -0.183 0.000 0.933 37 K CB 0.064 32.486 32.500 -0.131 0.000 0.714 37 K HN 0.533 nan 8.250 nan 0.000 0.438 38 D N 0.135 120.455 120.400 -0.134 0.000 2.325 38 D HA -0.038 4.603 4.640 0.002 0.000 0.234 38 D C 0.043 176.282 176.300 -0.102 0.000 1.122 38 D CA -0.037 53.905 54.000 -0.097 0.000 0.850 38 D CB 0.027 40.784 40.800 -0.073 0.000 0.921 38 D HN 0.005 nan 8.370 nan 0.000 0.513 39 R N -0.241 120.172 120.500 -0.146 0.000 3.989 39 R HA -0.229 4.113 4.340 0.002 0.000 0.335 39 R C 1.302 177.552 176.300 -0.084 0.000 1.223 39 R CA 1.089 57.109 56.100 -0.134 0.000 0.962 39 R CB -3.088 27.158 30.300 -0.090 0.000 1.393 39 R HN 0.488 nan 8.270 nan 0.000 0.554 40 S N -0.119 115.534 115.700 -0.078 0.000 2.584 40 S HA 0.018 4.489 4.470 0.002 0.000 0.240 40 S C 1.560 176.170 174.600 0.018 0.000 0.975 40 S CA 1.408 59.591 58.200 -0.028 0.000 0.949 40 S CB 0.051 63.234 63.200 -0.028 0.000 0.761 40 S HN 0.913 nan 8.310 nan 0.000 0.536 41 G N -0.600 108.216 108.800 0.028 0.000 2.189 41 G HA2 -0.236 3.725 3.960 0.002 0.000 0.267 41 G HA3 -0.236 3.725 3.960 0.002 0.000 0.267 41 G C 0.043 175.108 174.900 0.274 0.000 0.975 41 G CA 0.266 45.478 45.100 0.188 0.000 0.644 41 G HN 1.065 nan 8.290 nan 0.000 0.537 42 V N 1.251 121.237 119.914 0.119 0.000 2.569 42 V HA 0.481 4.602 4.120 0.002 0.000 0.301 42 V C 0.350 176.442 176.094 -0.003 0.000 1.044 42 V CA -0.897 61.480 62.300 0.129 0.000 0.874 42 V CB 1.884 33.765 31.823 0.098 0.000 1.002 42 V HN 0.291 nan 8.190 nan 0.000 0.424 43 I N 4.626 125.197 120.570 0.002 0.000 2.396 43 I HA 0.251 4.422 4.170 0.002 0.000 0.289 43 I C 1.023 177.144 176.117 0.006 0.000 1.056 43 I CA 0.399 61.647 61.300 -0.087 0.000 1.365 43 I CB 1.299 39.219 38.000 -0.132 0.000 1.407 43 I HN 0.808 nan 8.210 nan 0.000 0.509 44 S N 3.254 118.941 115.700 -0.021 0.000 2.681 44 S HA 0.217 4.688 4.470 0.002 0.000 0.270 44 S C 0.676 175.290 174.600 0.024 0.000 1.209 44 S CA -0.722 57.484 58.200 0.010 0.000 0.988 44 S CB 1.441 64.639 63.200 -0.003 0.000 1.006 44 S HN 0.564 nan 8.310 nan 0.000 0.558 45 D N 1.430 121.852 120.400 0.035 0.000 2.127 45 D HA -0.096 4.545 4.640 0.002 0.000 0.190 45 D C 2.021 178.340 176.300 0.031 0.000 1.000 45 D CA 2.265 56.291 54.000 0.042 0.000 0.839 45 D CB -1.121 39.705 40.800 0.044 0.000 0.955 45 D HN 0.700 nan 8.370 nan 0.000 0.446 46 T N 0.456 115.021 114.554 0.019 0.000 2.665 46 T HA -0.188 4.163 4.350 0.002 0.000 0.268 46 T C 1.808 176.508 174.700 0.001 0.000 1.035 46 T CA 1.549 63.657 62.100 0.014 0.000 1.151 46 T CB -0.332 68.538 68.868 0.005 0.000 0.862 46 T HN 0.265 nan 8.240 nan 0.000 0.438 47 E N 0.023 120.210 120.200 -0.021 0.000 2.110 47 E HA -0.079 4.273 4.350 0.002 0.000 0.193 47 E C 2.048 178.628 176.600 -0.033 0.000 0.988 47 E CA 0.619 56.987 56.400 -0.054 0.000 0.804 47 E CB -0.142 29.494 29.700 -0.106 0.000 0.745 47 E HN 0.215 nan 8.360 nan 0.000 0.458 48 L N 1.063 122.289 121.223 0.006 0.000 2.023 48 L HA -0.175 4.167 4.340 0.002 0.000 0.205 48 L C 2.349 179.225 176.870 0.010 0.000 1.073 48 L CA 1.828 56.699 54.840 0.052 0.000 0.745 48 L CB -0.653 41.463 42.059 0.094 0.000 0.900 48 L HN 0.074 nan 8.230 nan 0.000 0.435 49 Q N -0.667 119.136 119.800 0.004 0.000 2.133 49 Q HA -0.314 4.028 4.340 0.002 0.000 0.208 49 Q C 2.071 178.087 176.000 0.027 0.000 0.991 49 Q CA 2.496 58.308 55.803 0.015 0.000 0.867 49 Q CB -0.160 28.618 28.738 0.067 0.000 0.911 49 Q HN 0.695 nan 8.270 nan 0.000 0.417 50 Q N -1.126 118.687 119.800 0.022 0.000 2.436 50 Q HA 0.007 4.348 4.340 0.002 0.000 0.209 50 Q C 1.563 177.577 176.000 0.023 0.000 0.965 50 Q CA 0.744 56.560 55.803 0.022 0.000 0.910 50 Q CB 0.197 28.937 28.738 0.003 0.000 0.980 50 Q HN 0.425 nan 8.270 nan 0.000 0.491 51 A N 0.099 122.938 122.820 0.032 0.000 2.178 51 A HA 0.175 4.496 4.320 0.002 0.000 0.211 51 A C 0.640 178.293 177.584 0.114 0.000 1.157 51 A CA 0.150 52.237 52.037 0.083 0.000 0.780 51 A CB 0.304 19.379 19.000 0.124 0.000 0.828 51 A HN 0.168 nan 8.150 nan 0.000 0.476 52 L N -0.305 120.932 121.223 0.023 0.000 2.334 52 L HA 0.509 4.850 4.340 0.002 0.000 0.273 52 L C 0.051 176.982 176.870 0.102 0.000 1.013 52 L CA -0.572 54.240 54.840 -0.047 0.000 0.816 52 L CB 2.069 43.805 42.059 -0.538 0.000 1.278 52 L HN 0.091 nan 8.230 nan 0.000 0.431 53 S N 0.715 116.525 115.700 0.183 0.000 2.478 53 S HA 0.264 4.735 4.470 0.002 0.000 0.312 53 S C 0.392 175.224 174.600 0.387 0.000 1.094 53 S CA -0.856 57.470 58.200 0.211 0.000 1.081 53 S CB 0.871 64.103 63.200 0.053 0.000 1.007 53 S HN 0.712 nan 8.310 nan 0.000 0.475 54 N N 3.478 122.353 118.700 0.292 0.000 2.398 54 N HA 0.178 4.919 4.740 0.002 0.000 0.188 54 N C 1.010 176.524 175.510 0.006 0.000 1.122 54 N CA 0.556 53.662 53.050 0.093 0.000 0.866 54 N CB -0.220 38.168 38.487 -0.164 0.000 0.970 54 N HN 1.076 nan 8.380 nan 0.000 0.462 55 G N -1.655 107.132 108.800 -0.021 0.000 2.171 55 G HA2 -0.215 3.747 3.960 0.002 0.000 0.238 55 G HA3 -0.215 3.747 3.960 0.002 0.000 0.238 55 G C -0.197 174.654 174.900 -0.081 0.000 1.039 55 G CA 0.503 45.561 45.100 -0.069 0.000 0.759 55 G HN 0.573 nan 8.290 nan 0.000 0.501 56 T N -2.332 112.149 114.554 -0.122 0.000 2.754 56 T HA 0.485 4.836 4.350 0.002 0.000 0.296 56 T C 0.093 174.655 174.700 -0.230 0.000 1.205 56 T CA -0.372 61.676 62.100 -0.086 0.000 1.009 56 T CB 0.929 69.804 68.868 0.011 0.000 1.368 56 T HN 0.191 nan 8.240 nan 0.000 0.509 57 W N 1.974 123.291 121.300 0.029 0.000 3.256 57 W HA 0.183 4.844 4.660 0.001 0.000 0.269 57 W C 1.359 177.896 176.519 0.030 0.000 1.310 57 W CA -0.231 57.131 57.345 0.029 0.000 1.673 57 W CB -0.098 29.375 29.460 0.022 0.000 1.115 57 W HN 0.593 nan 8.180 nan 0.000 0.686 58 T N -2.456 112.192 114.554 0.157 0.000 2.945 58 T HA 0.533 4.884 4.350 0.002 0.000 0.286 58 T C -2.557 172.192 174.700 0.081 0.000 1.025 58 T CA -2.690 59.478 62.100 0.114 0.000 1.039 58 T CB 1.892 70.811 68.868 0.085 0.000 1.068 58 T HN -0.410 nan 8.240 nan 0.000 0.497 59 P HA 0.206 nan 4.420 nan 0.000 0.268 59 P C -0.553 176.819 177.300 0.119 0.000 1.205 59 P CA -0.510 62.654 63.100 0.107 0.000 0.771 59 P CB 0.081 31.838 31.700 0.094 0.000 0.858 60 F N 2.680 122.638 119.950 0.012 0.000 2.607 60 F HA -0.028 4.499 4.527 0.001 0.000 0.374 60 F C 1.232 177.027 175.800 -0.008 0.000 1.104 60 F CA -0.131 57.866 58.000 -0.004 0.000 1.296 60 F CB 0.192 39.193 39.000 0.001 0.000 1.085 60 F HN 0.267 nan 8.300 nan 0.000 0.584 61 N N 8.142 126.782 118.700 -0.100 0.000 2.418 61 N HA -0.014 4.727 4.740 0.002 0.000 0.277 61 N C -1.639 173.941 175.510 0.117 0.000 1.317 61 N CA -1.665 51.373 53.050 -0.020 0.000 0.922 61 N CB 0.612 39.014 38.487 -0.141 0.000 1.194 61 N HN 0.295 nan 8.380 nan 0.000 0.485 62 P HA -0.162 nan 4.420 nan 0.000 0.219 62 P C 1.214 178.561 177.300 0.078 0.000 1.146 62 P CA 0.817 63.976 63.100 0.099 0.000 0.808 62 P CB 0.295 32.036 31.700 0.069 0.000 0.779 63 V N 0.162 120.109 119.914 0.054 0.000 2.515 63 V HA -0.176 3.946 4.120 0.002 0.000 0.250 63 V C 2.515 178.637 176.094 0.047 0.000 1.058 63 V CA 2.449 64.774 62.300 0.042 0.000 1.064 63 V CB -1.919 29.921 31.823 0.029 0.000 0.675 63 V HN 0.200 nan 8.190 nan 0.000 0.461 64 T N -0.251 114.338 114.554 0.058 0.000 2.896 64 T HA -0.083 4.268 4.350 0.002 0.000 0.263 64 T C 2.007 176.786 174.700 0.132 0.000 1.050 64 T CA 1.231 63.372 62.100 0.068 0.000 1.140 64 T CB -0.078 68.814 68.868 0.041 0.000 0.877 64 T HN 0.265 nan 8.240 nan 0.000 0.457 65 V N 2.108 122.126 119.914 0.174 0.000 2.282 65 V HA -0.214 3.908 4.120 0.002 0.000 0.249 65 V C 2.715 178.866 176.094 0.094 0.000 1.057 65 V CA 1.844 64.219 62.300 0.125 0.000 1.032 65 V CB -0.617 31.273 31.823 0.112 0.000 0.645 65 V HN 0.403 nan 8.190 nan 0.000 0.447 66 R N -0.128 120.419 120.500 0.080 0.000 2.090 66 R HA -0.109 4.232 4.340 0.002 0.000 0.228 66 R C 2.399 178.731 176.300 0.053 0.000 1.110 66 R CA 1.729 57.867 56.100 0.062 0.000 0.973 66 R CB -0.331 29.999 30.300 0.050 0.000 0.869 66 R HN 0.505 nan 8.270 nan 0.000 0.440 67 S N 1.168 116.897 115.700 0.047 0.000 2.370 67 S HA -0.126 4.345 4.470 0.002 0.000 0.226 67 S C 1.937 176.557 174.600 0.033 0.000 1.033 67 S CA 1.541 59.759 58.200 0.030 0.000 1.011 67 S CB -0.185 63.029 63.200 0.023 0.000 0.852 67 S HN 0.321 nan 8.310 nan 0.000 0.457 68 I N 0.803 121.417 120.570 0.074 0.000 2.353 68 I HA -0.118 4.053 4.170 0.002 0.000 0.248 68 I C 2.049 178.258 176.117 0.154 0.000 1.119 68 I CA 0.984 62.348 61.300 0.107 0.000 1.417 68 I CB -0.259 37.847 38.000 0.176 0.000 1.078 68 I HN 0.237 nan 8.210 nan 0.000 0.421 69 I N 0.501 121.150 120.570 0.130 0.000 2.202 69 I HA -0.291 3.880 4.170 0.002 0.000 0.242 69 I C 2.727 178.911 176.117 0.111 0.000 1.091 69 I CA 1.781 63.169 61.300 0.147 0.000 1.368 69 I CB -0.243 37.828 38.000 0.118 0.000 1.058 69 I HN 0.312 nan 8.210 nan 0.000 0.410 70 S N 0.525 116.258 115.700 0.054 0.000 2.447 70 S HA -0.166 4.306 4.470 0.002 0.000 0.233 70 S C 1.978 176.547 174.600 -0.051 0.000 1.006 70 S CA 0.813 59.021 58.200 0.013 0.000 0.957 70 S CB -0.474 62.729 63.200 0.005 0.000 0.773 70 S HN 0.366 nan 8.310 nan 0.000 0.507 71 M N -0.354 119.178 119.600 -0.112 0.000 2.202 71 M HA 0.027 4.508 4.480 0.002 0.000 0.262 71 M C 1.111 177.093 176.300 -0.531 0.000 1.063 71 M CA 1.683 56.767 55.300 -0.361 0.000 1.097 71 M CB -0.339 31.918 32.600 -0.572 0.000 1.382 71 M HN 0.401 nan 8.290 nan 0.000 0.413 72 F N -1.421 118.492 119.950 -0.062 0.000 2.740 72 F HA 0.133 4.661 4.527 0.002 0.000 0.304 72 F C 0.639 176.438 175.800 -0.002 0.000 1.098 72 F CA -0.683 57.294 58.000 -0.039 0.000 1.258 72 F CB 0.380 39.355 39.000 -0.041 0.000 1.061 72 F HN -0.084 nan 8.300 nan 0.000 0.598 73 D N 0.804 121.294 120.400 0.150 0.000 2.339 73 D HA 0.143 4.784 4.640 0.002 0.000 0.256 73 D C 0.912 177.246 176.300 0.057 0.000 1.214 73 D CA 0.293 54.358 54.000 0.107 0.000 0.877 73 D CB 0.775 41.632 40.800 0.094 0.000 1.111 73 D HN 0.115 nan 8.370 nan 0.000 0.478 74 R N 2.035 122.569 120.500 0.056 0.000 2.308 74 R HA 0.085 4.427 4.340 0.002 0.000 0.202 74 R C 0.397 176.715 176.300 0.029 0.000 0.898 74 R CA 0.203 56.322 56.100 0.032 0.000 1.046 74 R CB 0.521 30.841 30.300 0.033 0.000 1.026 74 R HN 0.425 nan 8.270 nan 0.000 0.512 75 E N 0.875 121.099 120.200 0.039 0.000 2.542 75 E HA 0.041 4.392 4.350 0.002 0.000 0.224 75 E C -0.675 175.945 176.600 0.032 0.000 1.110 75 E CA -0.562 55.858 56.400 0.034 0.000 1.350 75 E CB -0.309 29.414 29.700 0.038 0.000 1.302 75 E HN -0.052 nan 8.360 nan 0.000 0.435 76 N N 2.999 121.716 118.700 0.028 0.000 2.777 76 N HA -0.242 4.500 4.740 0.002 0.000 0.301 76 N C -0.047 175.480 175.510 0.029 0.000 1.107 76 N CA 1.096 54.161 53.050 0.025 0.000 0.790 76 N CB -0.402 38.094 38.487 0.016 0.000 0.980 76 N HN 0.664 nan 8.380 nan 0.000 0.584 77 K N 0.947 121.369 120.400 0.037 0.000 2.609 77 K HA 0.391 4.712 4.320 0.002 0.000 0.195 77 K C 0.350 176.974 176.600 0.041 0.000 1.144 77 K CA 0.180 56.490 56.287 0.038 0.000 1.084 77 K CB -0.030 32.497 32.500 0.044 0.000 0.877 77 K HN 0.248 nan 8.250 nan 0.000 0.540 78 A N 0.275 123.121 122.820 0.042 0.000 2.596 78 A HA -0.031 4.290 4.320 0.002 0.000 0.300 78 A C 0.456 178.074 177.584 0.056 0.000 1.495 78 A CA 1.023 53.088 52.037 0.046 0.000 0.769 78 A CB -1.891 17.131 19.000 0.035 0.000 1.047 78 A HN 0.937 nan 8.150 nan 0.000 0.436 79 G N -2.300 106.545 108.800 0.074 0.000 2.547 79 G HA2 0.738 4.699 3.960 0.002 0.000 0.291 79 G HA3 0.738 4.699 3.960 0.002 0.000 0.291 79 G C -0.787 174.189 174.900 0.127 0.000 1.471 79 G CA 0.342 45.495 45.100 0.089 0.000 0.798 79 G HN 1.878 nan 8.290 nan 0.000 0.504 80 V N -0.848 119.165 119.914 0.166 0.000 2.588 80 V HA 0.776 4.897 4.120 0.002 0.000 0.304 80 V C -0.085 176.177 176.094 0.281 0.000 1.042 80 V CA -1.200 61.233 62.300 0.220 0.000 0.877 80 V CB 1.129 33.117 31.823 0.275 0.000 0.996 80 V HN 1.085 nan 8.190 nan 0.000 0.425 81 N N 2.422 121.260 118.700 0.230 0.000 2.366 81 N HA 0.322 5.063 4.740 0.002 0.000 0.277 81 N C 0.595 176.173 175.510 0.114 0.000 1.275 81 N CA -0.434 52.754 53.050 0.230 0.000 0.964 81 N CB 0.290 38.869 38.487 0.153 0.000 1.167 81 N HN 0.593 nan 8.380 nan 0.000 0.568 82 F N 0.040 119.748 119.950 -0.402 0.000 2.134 82 F HA -0.149 4.379 4.527 0.002 0.000 0.299 82 F C 2.339 178.045 175.800 -0.157 0.000 1.097 82 F CA 1.954 59.497 58.000 -0.762 0.000 1.264 82 F CB -0.679 37.871 39.000 -0.749 0.000 1.001 82 F HN 0.613 nan 8.300 nan 0.000 0.479 83 S N -0.769 114.802 115.700 -0.215 0.000 2.414 83 S HA -0.115 4.357 4.470 0.002 0.000 0.227 83 S C 1.771 176.261 174.600 -0.183 0.000 1.022 83 S CA 1.040 59.069 58.200 -0.286 0.000 0.958 83 S CB -0.646 62.507 63.200 -0.079 0.000 0.797 83 S HN 0.611 nan 8.310 nan 0.000 0.493 84 E N 0.181 120.353 120.200 -0.045 0.000 2.158 84 E HA 0.041 4.393 4.350 0.002 0.000 0.191 84 E C 1.573 178.137 176.600 -0.060 0.000 0.982 84 E CA 0.902 57.321 56.400 0.031 0.000 0.823 84 E CB -0.253 29.528 29.700 0.136 0.000 0.766 84 E HN 0.687 nan 8.360 nan 0.000 0.468 85 F N 1.710 121.569 119.950 -0.152 0.000 2.293 85 F HA -0.161 4.367 4.527 0.002 0.000 0.300 85 F C 2.428 178.114 175.800 -0.192 0.000 1.086 85 F CA 1.702 59.641 58.000 -0.102 0.000 1.375 85 F CB -0.318 38.746 39.000 0.106 0.000 1.045 85 F HN -0.046 nan 8.300 nan 0.000 0.516 86 T N -2.386 111.923 114.554 -0.408 0.000 2.915 86 T HA -0.021 4.331 4.350 0.002 0.000 0.269 86 T C 2.228 176.712 174.700 -0.360 0.000 1.071 86 T CA 1.110 62.964 62.100 -0.410 0.000 1.132 86 T CB -1.230 67.397 68.868 -0.402 0.000 0.878 86 T HN 0.298 nan 8.240 nan 0.000 0.479 87 G N 0.852 109.383 108.800 -0.449 0.000 2.395 87 G HA2 -0.025 3.936 3.960 0.002 0.000 0.214 87 G HA3 -0.025 3.936 3.960 0.002 0.000 0.214 87 G C 1.627 175.782 174.900 -1.242 0.000 1.177 87 G CA 0.645 45.360 45.100 -0.642 0.000 0.794 87 G HN 0.451 nan 8.290 nan 0.000 0.532 88 V N -0.162 118.951 119.914 -1.335 0.000 2.332 88 V HA -0.163 3.958 4.120 0.002 0.000 0.248 88 V C 2.262 178.167 176.094 -0.315 0.000 1.055 88 V CA 1.653 63.453 62.300 -0.832 0.000 1.038 88 V CB -0.483 31.120 31.823 -0.366 0.000 0.651 88 V HN 0.612 nan 8.190 nan 0.000 0.450 89 W N 0.661 121.553 121.300 -0.680 0.000 2.418 89 W HA -0.132 4.529 4.660 0.001 0.000 0.292 89 W C 2.563 178.951 176.519 -0.218 0.000 1.213 89 W CA 1.705 58.749 57.345 -0.502 0.000 1.283 89 W CB 0.046 29.048 29.460 -0.763 0.000 1.119 89 W HN 0.221 nan 8.180 nan 0.000 0.542 90 K N -0.212 120.144 120.400 -0.074 0.000 2.032 90 K HA -0.298 4.023 4.320 0.002 0.000 0.209 90 K C 2.064 178.669 176.600 0.009 0.000 1.048 90 K CA 1.877 58.140 56.287 -0.040 0.000 0.927 90 K CB -0.899 31.595 32.500 -0.010 0.000 0.712 90 K HN 0.108 nan 8.250 nan 0.000 0.441 91 Y N 1.284 121.543 120.300 -0.069 0.000 2.145 91 Y HA -0.190 4.361 4.550 0.002 0.000 0.286 91 Y C 1.824 177.829 175.900 0.175 0.000 1.145 91 Y CA 1.707 59.859 58.100 0.087 0.000 1.148 91 Y CB -0.080 38.508 38.460 0.213 0.000 0.981 91 Y HN 0.022 nan 8.280 nan 0.000 0.507 92 I N -0.860 119.815 120.570 0.175 0.000 2.252 92 I HA -0.311 3.860 4.170 0.002 0.000 0.245 92 I C 2.138 178.292 176.117 0.060 0.000 1.102 92 I CA 1.772 63.144 61.300 0.120 0.000 1.385 92 I CB -0.628 37.335 38.000 -0.062 0.000 1.064 92 I HN 0.210 nan 8.210 nan 0.000 0.414 93 T N -0.064 114.381 114.554 -0.182 0.000 2.788 93 T HA -0.165 4.186 4.350 0.002 0.000 0.268 93 T C 1.461 176.119 174.700 -0.070 0.000 1.044 93 T CA 1.455 63.439 62.100 -0.194 0.000 1.139 93 T CB -0.305 68.381 68.868 -0.303 0.000 0.867 93 T HN 0.276 nan 8.240 nan 0.000 0.454 94 D N 0.108 120.461 120.400 -0.079 0.000 2.117 94 D HA -0.054 4.587 4.640 0.002 0.000 0.197 94 D C 1.658 177.902 176.300 -0.093 0.000 0.987 94 D CA 0.786 54.712 54.000 -0.123 0.000 0.829 94 D CB -0.322 40.353 40.800 -0.207 0.000 0.961 94 D HN 0.543 nan 8.370 nan 0.000 0.460 95 W N 1.479 122.768 121.300 -0.019 0.000 2.358 95 W HA -0.135 4.527 4.660 0.003 0.000 0.303 95 W C 2.630 179.389 176.519 0.400 0.000 1.208 95 W CA 0.893 58.344 57.345 0.176 0.000 1.274 95 W CB -0.237 29.291 29.460 0.113 0.000 1.138 95 W HN 0.044 nan 8.180 nan 0.000 0.515 96 Q N 0.765 120.859 119.800 0.490 0.000 2.061 96 Q HA -0.291 4.051 4.340 0.002 0.000 0.204 96 Q C 2.163 178.193 176.000 0.050 0.000 0.984 96 Q CA 1.878 57.672 55.803 -0.014 0.000 0.846 96 Q CB -0.884 27.670 28.738 -0.307 0.000 0.902 96 Q HN 0.372 nan 8.270 nan 0.000 0.421 97 N N -0.485 118.234 118.700 0.032 0.000 2.132 97 N HA -0.191 4.551 4.740 0.002 0.000 0.191 97 N C 1.745 177.284 175.510 0.048 0.000 1.015 97 N CA 1.758 54.811 53.050 0.004 0.000 0.864 97 N CB 0.040 38.506 38.487 -0.035 0.000 1.006 97 N HN 0.172 nan 8.380 nan 0.000 0.430 98 V N 0.616 120.629 119.914 0.166 0.000 2.307 98 V HA -0.178 3.944 4.120 0.002 0.000 0.245 98 V C 2.028 178.326 176.094 0.339 0.000 1.045 98 V CA 1.548 64.010 62.300 0.269 0.000 1.024 98 V CB -0.876 31.211 31.823 0.440 0.000 0.651 98 V HN 0.280 nan 8.190 nan 0.000 0.449 99 F N 1.047 121.119 119.950 0.203 0.000 2.095 99 F HA -0.225 4.303 4.527 0.002 0.000 0.298 99 F C 2.574 178.295 175.800 -0.132 0.000 1.104 99 F CA 1.829 59.762 58.000 -0.112 0.000 1.232 99 F CB -0.081 38.876 39.000 -0.071 0.000 0.987 99 F HN -0.030 nan 8.300 nan 0.000 0.475 100 R N 0.125 120.701 120.500 0.126 0.000 2.075 100 R HA -0.088 4.253 4.340 0.002 0.000 0.232 100 R C 2.279 178.514 176.300 -0.108 0.000 1.126 100 R CA 1.839 57.942 56.100 0.004 0.000 0.963 100 R CB -1.393 28.898 30.300 -0.015 0.000 0.858 100 R HN 0.245 nan 8.270 nan 0.000 0.435 101 T N -0.199 114.256 114.554 -0.165 0.000 2.665 101 T HA -0.177 4.174 4.350 0.002 0.000 0.268 101 T C 1.320 175.766 174.700 -0.424 0.000 1.035 101 T CA 1.720 63.614 62.100 -0.343 0.000 1.151 101 T CB -0.324 68.243 68.868 -0.502 0.000 0.862 101 T HN 0.312 nan 8.240 nan 0.000 0.438 102 Y N 0.425 120.649 120.300 -0.126 0.000 2.500 102 Y HA 0.187 4.738 4.550 0.002 0.000 0.270 102 Y C 1.210 176.965 175.900 -0.241 0.000 1.134 102 Y CA -0.372 57.632 58.100 -0.160 0.000 1.293 102 Y CB 0.186 38.561 38.460 -0.142 0.000 1.063 102 Y HN 0.077 nan 8.280 nan 0.000 0.534 103 D N 1.004 121.280 120.400 -0.207 0.000 2.688 103 D HA 0.026 4.667 4.640 0.002 0.000 0.228 103 D C 0.984 177.211 176.300 -0.123 0.000 1.116 103 D CA 0.095 53.947 54.000 -0.246 0.000 1.023 103 D CB -0.054 40.534 40.800 -0.354 0.000 1.100 103 D HN 0.108 nan 8.370 nan 0.000 0.487 104 R N 0.686 121.138 120.500 -0.080 0.000 2.339 104 R HA -0.027 4.314 4.340 0.002 0.000 0.199 104 R C 0.431 176.704 176.300 -0.046 0.000 1.018 104 R CA 0.871 56.937 56.100 -0.056 0.000 1.036 104 R CB 0.247 30.527 30.300 -0.034 0.000 0.899 104 R HN 0.375 nan 8.270 nan 0.000 0.473 105 D N -1.580 118.792 120.400 -0.048 0.000 2.431 105 D HA -0.020 4.621 4.640 0.002 0.000 0.213 105 D C -0.269 176.014 176.300 -0.028 0.000 1.130 105 D CA -0.299 53.681 54.000 -0.033 0.000 0.834 105 D CB -0.122 40.661 40.800 -0.028 0.000 0.985 105 D HN -0.088 nan 8.370 nan 0.000 0.504 106 N N 0.644 119.323 118.700 -0.035 0.000 2.678 106 N HA -0.253 4.488 4.740 0.002 0.000 0.249 106 N C 1.071 176.578 175.510 -0.003 0.000 1.119 106 N CA 1.095 54.133 53.050 -0.020 0.000 0.718 106 N CB -1.956 36.521 38.487 -0.017 0.000 1.060 106 N HN 0.525 nan 8.380 nan 0.000 0.552 107 S N -0.914 114.781 115.700 -0.007 0.000 2.474 107 S HA 0.090 4.561 4.470 0.002 0.000 0.235 107 S C 1.731 176.356 174.600 0.042 0.000 0.997 107 S CA 1.433 59.640 58.200 0.011 0.000 0.949 107 S CB -0.112 63.089 63.200 0.001 0.000 0.766 107 S HN 1.113 nan 8.310 nan 0.000 0.517 108 G N 0.719 109.562 108.800 0.071 0.000 2.168 108 G HA2 -0.214 3.748 3.960 0.002 0.000 0.263 108 G HA3 -0.214 3.748 3.960 0.002 0.000 0.263 108 G C -0.005 175.064 174.900 0.282 0.000 0.977 108 G CA 0.773 45.982 45.100 0.183 0.000 0.659 108 G HN 0.497 nan 8.290 nan 0.000 0.533 109 M N 0.082 119.772 119.600 0.150 0.000 2.518 109 M HA 0.516 4.998 4.480 0.002 0.000 0.300 109 M C -0.159 176.088 176.300 -0.089 0.000 1.175 109 M CA -1.132 54.257 55.300 0.148 0.000 0.890 109 M CB 1.796 34.458 32.600 0.104 0.000 1.710 109 M HN -0.085 nan 8.290 nan 0.000 0.453 110 I N 2.950 123.420 120.570 -0.166 0.000 2.312 110 I HA 0.115 4.286 4.170 0.002 0.000 0.291 110 I C 0.060 176.123 176.117 -0.090 0.000 1.031 110 I CA -0.125 61.003 61.300 -0.286 0.000 1.293 110 I CB 0.672 38.407 38.000 -0.443 0.000 1.403 110 I HN 0.673 nan 8.210 nan 0.000 0.484 111 D N 5.445 125.795 120.400 -0.085 0.000 2.478 111 D HA 0.167 4.808 4.640 0.002 0.000 0.263 111 D C 0.990 177.267 176.300 -0.039 0.000 1.153 111 D CA -0.686 53.291 54.000 -0.038 0.000 1.038 111 D CB 1.002 41.783 40.800 -0.031 0.000 1.120 111 D HN 0.409 nan 8.370 nan 0.000 0.564 112 K N -0.155 120.229 120.400 -0.028 0.000 2.063 112 K HA -0.280 4.042 4.320 0.002 0.000 0.208 112 K C 1.522 178.067 176.600 -0.091 0.000 1.048 112 K CA 2.040 58.306 56.287 -0.035 0.000 0.928 112 K CB -0.440 32.049 32.500 -0.018 0.000 0.713 112 K HN 0.612 nan 8.250 nan 0.000 0.442 113 N N -0.506 118.146 118.700 -0.079 0.000 2.354 113 N HA -0.135 4.606 4.740 0.002 0.000 0.179 113 N C 1.326 176.781 175.510 -0.092 0.000 1.021 113 N CA 0.956 53.950 53.050 -0.094 0.000 0.887 113 N CB 0.058 38.509 38.487 -0.060 0.000 0.974 113 N HN 0.350 nan 8.380 nan 0.000 0.437 114 E N -0.124 120.028 120.200 -0.080 0.000 2.107 114 E HA -0.100 4.251 4.350 0.002 0.000 0.191 114 E C 1.699 178.235 176.600 -0.106 0.000 0.982 114 E CA 0.580 56.934 56.400 -0.076 0.000 0.809 114 E CB -0.055 29.582 29.700 -0.105 0.000 0.756 114 E HN 0.286 nan 8.360 nan 0.000 0.459 115 L N 1.766 122.937 121.223 -0.086 0.000 2.083 115 L HA -0.183 4.159 4.340 0.002 0.000 0.209 115 L C 2.143 178.952 176.870 -0.101 0.000 1.083 115 L CA 1.800 56.624 54.840 -0.026 0.000 0.752 115 L CB -0.234 41.861 42.059 0.060 0.000 0.899 115 L HN -0.091 nan 8.230 nan 0.000 0.433 116 K N -1.314 118.932 120.400 -0.257 0.000 2.057 116 K HA -0.198 4.123 4.320 0.002 0.000 0.207 116 K C 2.071 178.575 176.600 -0.159 0.000 1.049 116 K CA 1.465 57.523 56.287 -0.382 0.000 0.931 116 K CB -0.009 32.255 32.500 -0.394 0.000 0.714 116 K HN 0.436 nan 8.250 nan 0.000 0.440 117 Q N -0.098 119.617 119.800 -0.142 0.000 2.020 117 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 117 Q C 2.231 178.020 176.000 -0.351 0.000 0.982 117 Q CA 1.578 57.308 55.803 -0.121 0.000 0.838 117 Q CB -0.387 28.352 28.738 0.001 0.000 0.899 117 Q HN 0.409 nan 8.270 nan 0.000 0.423 118 A N 1.030 123.466 122.820 -0.640 0.000 1.940 118 A HA -0.105 4.216 4.320 0.002 0.000 0.219 118 A C 1.860 179.292 177.584 -0.254 0.000 1.176 118 A CA 1.098 52.556 52.037 -0.966 0.000 0.631 118 A CB -0.433 18.291 19.000 -0.461 0.000 0.814 118 A HN 0.313 nan 8.150 nan 0.000 0.446 119 L N 0.584 121.802 121.223 -0.008 0.000 2.791 119 L HA 0.077 4.418 4.340 0.002 0.000 0.239 119 L C 2.033 179.039 176.870 0.227 0.000 1.203 119 L CA 0.527 55.509 54.840 0.237 0.000 1.002 119 L CB -0.032 42.217 42.059 0.316 0.000 1.295 119 L HN 0.504 nan 8.230 nan 0.000 0.504 120 S N -0.414 115.333 115.700 0.079 0.000 2.419 120 S HA -0.127 4.344 4.470 0.002 0.000 0.233 120 S C 2.023 176.660 174.600 0.062 0.000 1.016 120 S CA 1.102 59.347 58.200 0.074 0.000 0.974 120 S CB -0.476 62.744 63.200 0.034 0.000 0.786 120 S HN 0.469 nan 8.310 nan 0.000 0.492 121 G N -0.022 108.785 108.800 0.012 0.000 2.443 121 G HA2 0.033 3.994 3.960 0.002 0.000 0.219 121 G HA3 0.033 3.994 3.960 0.002 0.000 0.219 121 G C 0.293 175.113 174.900 -0.134 0.000 1.131 121 G CA 0.200 45.250 45.100 -0.083 0.000 0.775 121 G HN 0.581 nan 8.290 nan 0.000 0.547 122 Y N -0.296 120.007 120.300 0.006 0.000 2.314 122 Y HA 0.407 4.958 4.550 0.003 0.000 0.334 122 Y C 1.198 177.086 175.900 -0.020 0.000 1.266 122 Y CA -0.422 57.663 58.100 -0.025 0.000 1.391 122 Y CB 0.851 39.288 38.460 -0.038 0.000 1.306 122 Y HN -0.176 nan 8.280 nan 0.000 0.558 123 R N 3.005 123.561 120.500 0.093 0.000 3.472 123 R HA 0.278 4.620 4.340 0.002 0.000 0.322 123 R C -1.325 174.992 176.300 0.027 0.000 1.330 123 R CA -0.228 55.904 56.100 0.052 0.000 1.387 123 R CB -0.402 29.911 30.300 0.021 0.000 1.446 123 R HN 0.597 nan 8.270 nan 0.000 0.628 124 L N 1.149 122.409 121.223 0.063 0.000 2.350 124 L HA 0.218 4.560 4.340 0.002 0.000 0.275 124 L C 1.170 178.100 176.870 0.100 0.000 1.099 124 L CA -0.315 54.503 54.840 -0.036 0.000 0.808 124 L CB 1.257 43.193 42.059 -0.204 0.000 1.149 124 L HN 0.254 nan 8.230 nan 0.000 0.442 125 S N -0.188 115.541 115.700 0.048 0.000 2.614 125 S HA 0.015 4.486 4.470 0.002 0.000 0.265 125 S C 0.632 175.383 174.600 0.252 0.000 1.303 125 S CA -0.315 57.959 58.200 0.124 0.000 1.000 125 S CB 1.389 64.632 63.200 0.071 0.000 0.935 125 S HN 0.765 nan 8.310 nan 0.000 0.551 126 D N 0.465 120.997 120.400 0.220 0.000 2.097 126 D HA -0.251 4.391 4.640 0.002 0.000 0.195 126 D C 2.094 178.501 176.300 0.178 0.000 0.989 126 D CA 1.978 56.115 54.000 0.227 0.000 0.827 126 D CB -0.380 40.485 40.800 0.108 0.000 0.966 126 D HN 0.803 nan 8.370 nan 0.000 0.456 127 Q N -1.077 118.792 119.800 0.115 0.000 2.133 127 Q HA -0.258 4.084 4.340 0.002 0.000 0.208 127 Q C 1.996 178.030 176.000 0.057 0.000 0.991 127 Q CA 1.541 57.388 55.803 0.073 0.000 0.867 127 Q CB -0.549 28.227 28.738 0.064 0.000 0.911 127 Q HN 0.470 nan 8.270 nan 0.000 0.417 128 F N 0.549 120.468 119.950 -0.052 0.000 2.206 128 F HA -0.070 4.458 4.527 0.002 0.000 0.298 128 F C 1.690 177.392 175.800 -0.165 0.000 1.090 128 F CA 1.737 59.651 58.000 -0.142 0.000 1.323 128 F CB -0.162 38.703 39.000 -0.226 0.000 1.028 128 F HN 0.218 nan 8.300 nan 0.000 0.492 129 H N -0.426 118.640 119.070 -0.007 0.000 2.422 129 H HA -0.175 4.382 4.556 0.002 0.000 0.298 129 H C 1.801 177.049 175.328 -0.134 0.000 1.098 129 H CA 1.793 57.804 56.048 -0.061 0.000 1.315 129 H CB -0.312 29.458 29.762 0.014 0.000 1.382 129 H HN 0.220 nan 8.280 nan 0.000 0.523 130 D N 0.067 120.446 120.400 -0.036 0.000 2.117 130 D HA -0.094 4.547 4.640 0.002 0.000 0.198 130 D C 2.166 178.370 176.300 -0.159 0.000 0.982 130 D CA 0.774 54.734 54.000 -0.068 0.000 0.828 130 D CB -0.179 40.593 40.800 -0.046 0.000 0.967 130 D HN 0.351 nan 8.370 nan 0.000 0.464 131 I N 0.629 121.020 120.570 -0.297 0.000 2.179 131 I HA -0.232 3.940 4.170 0.002 0.000 0.242 131 I C 2.541 178.403 176.117 -0.424 0.000 1.088 131 I CA 0.663 61.725 61.300 -0.397 0.000 1.357 131 I CB -0.092 37.572 38.000 -0.560 0.000 1.051 131 I HN -0.013 nan 8.210 nan 0.000 0.409 132 L N 0.197 121.104 121.223 -0.527 0.000 2.042 132 L HA -0.252 4.089 4.340 0.002 0.000 0.210 132 L C 2.517 179.367 176.870 -0.033 0.000 1.076 132 L CA 1.654 56.350 54.840 -0.239 0.000 0.749 132 L CB -0.273 41.687 42.059 -0.166 0.000 0.893 132 L HN 0.234 nan 8.230 nan 0.000 0.432 133 I N -0.690 119.855 120.570 -0.041 0.000 2.179 133 I HA -0.337 3.834 4.170 0.002 0.000 0.242 133 I C 2.756 178.852 176.117 -0.035 0.000 1.088 133 I CA 1.214 62.523 61.300 0.015 0.000 1.357 133 I CB -0.328 37.682 38.000 0.017 0.000 1.051 133 I HN 0.239 nan 8.210 nan 0.000 0.409 134 R N 1.369 121.812 120.500 -0.096 0.000 2.091 134 R HA -0.277 4.064 4.340 0.002 0.000 0.238 134 R C 2.285 178.483 176.300 -0.170 0.000 1.136 134 R CA 2.068 58.099 56.100 -0.115 0.000 0.959 134 R CB -0.142 30.080 30.300 -0.129 0.000 0.856 134 R HN 0.079 nan 8.270 nan 0.000 0.437 135 K N -0.177 120.058 120.400 -0.275 0.000 2.025 135 K HA -0.081 4.241 4.320 0.002 0.000 0.207 135 K C 1.400 177.639 176.600 -0.602 0.000 1.049 135 K CA 1.758 57.738 56.287 -0.511 0.000 0.933 135 K CB -0.146 31.897 32.500 -0.761 0.000 0.714 135 K HN 0.277 nan 8.250 nan 0.000 0.438 136 F N 0.014 119.919 119.950 -0.076 0.000 2.731 136 F HA 0.184 4.712 4.527 0.002 0.000 0.298 136 F C 0.182 175.955 175.800 -0.045 0.000 1.106 136 F CA -0.483 57.478 58.000 -0.065 0.000 1.329 136 F CB 0.189 39.144 39.000 -0.075 0.000 1.100 136 F HN -0.040 nan 8.300 nan 0.000 0.592 137 D N 1.121 121.571 120.400 0.083 0.000 2.359 137 D HA 0.061 4.703 4.640 0.002 0.000 0.250 137 D C 1.215 177.529 176.300 0.023 0.000 1.264 137 D CA 0.225 54.261 54.000 0.060 0.000 0.911 137 D CB 0.510 41.336 40.800 0.044 0.000 1.056 137 D HN 0.159 nan 8.370 nan 0.000 0.499 138 R N 2.066 122.580 120.500 0.025 0.000 2.193 138 R HA -0.023 4.319 4.340 0.002 0.000 0.213 138 R C 1.605 177.912 176.300 0.011 0.000 1.055 138 R CA 0.524 56.628 56.100 0.006 0.000 0.995 138 R CB 0.261 30.559 30.300 -0.002 0.000 0.893 138 R HN 0.485 nan 8.270 nan 0.000 0.459 139 Q N -0.546 119.268 119.800 0.023 0.000 2.137 139 Q HA 0.024 4.365 4.340 0.002 0.000 0.198 139 Q C 1.335 177.351 176.000 0.026 0.000 0.960 139 Q CA 1.387 57.209 55.803 0.032 0.000 0.847 139 Q CB 0.292 29.058 28.738 0.046 0.000 0.915 139 Q HN 0.540 nan 8.270 nan 0.000 0.448 140 G N 0.835 109.647 108.800 0.020 0.000 2.134 140 G HA2 -0.244 3.718 3.960 0.002 0.000 0.209 140 G HA3 -0.244 3.718 3.960 0.002 0.000 0.209 140 G C 0.669 175.576 174.900 0.012 0.000 0.993 140 G CA 0.365 45.470 45.100 0.009 0.000 0.669 140 G HN 0.230 nan 8.290 nan 0.000 0.519 141 R N -0.152 120.360 120.500 0.020 0.000 2.432 141 R HA 0.490 4.831 4.340 0.002 0.000 0.260 141 R C 1.838 178.149 176.300 0.018 0.000 0.935 141 R CA 1.084 57.196 56.100 0.021 0.000 1.080 141 R CB 0.364 30.682 30.300 0.031 0.000 1.155 141 R HN 1.375 nan 8.270 nan 0.000 0.531 142 G N 0.349 109.159 108.800 0.017 0.000 2.143 142 G HA2 -0.316 3.645 3.960 0.002 0.000 0.248 142 G HA3 -0.316 3.645 3.960 0.002 0.000 0.248 142 G C -0.007 174.907 174.900 0.025 0.000 0.991 142 G CA 0.235 45.344 45.100 0.015 0.000 0.689 142 G HN 0.375 nan 8.290 nan 0.000 0.522 143 Q N -1.472 118.350 119.800 0.037 0.000 2.552 143 Q HA 0.826 5.167 4.340 0.002 0.000 0.289 143 Q C -0.479 175.568 176.000 0.079 0.000 1.097 143 Q CA -0.975 54.858 55.803 0.049 0.000 0.812 143 Q CB 2.049 30.814 28.738 0.045 0.000 1.460 143 Q HN 0.276 nan 8.270 nan 0.000 0.452 144 I N 1.222 121.857 120.570 0.108 0.000 2.439 144 I HA 0.486 4.658 4.170 0.002 0.000 0.285 144 I C -0.728 175.550 176.117 0.268 0.000 1.021 144 I CA -0.501 60.903 61.300 0.174 0.000 1.091 144 I CB 1.671 39.800 38.000 0.215 0.000 1.242 144 I HN 0.642 nan 8.210 nan 0.000 0.439 145 A N 4.932 127.885 122.820 0.221 0.000 2.313 145 A HA 0.228 4.549 4.320 0.002 0.000 0.261 145 A C 0.734 178.463 177.584 0.241 0.000 1.090 145 A CA -0.131 52.033 52.037 0.213 0.000 0.807 145 A CB 0.172 19.201 19.000 0.048 0.000 1.055 145 A HN 0.748 nan 8.150 nan 0.000 0.492 146 F N 1.584 121.371 119.950 -0.272 0.000 2.063 146 F HA -0.294 4.235 4.527 0.003 0.000 0.298 146 F C 2.104 177.766 175.800 -0.231 0.000 1.109 146 F CA 2.862 60.539 58.000 -0.538 0.000 1.212 146 F CB -0.382 38.158 39.000 -0.768 0.000 0.973 146 F HN 0.746 nan 8.300 nan 0.000 0.480 147 D N -0.579 119.412 120.400 -0.682 0.000 2.123 147 D HA -0.221 4.421 4.640 0.002 0.000 0.196 147 D C 1.574 177.572 176.300 -0.503 0.000 0.992 147 D CA 1.845 55.230 54.000 -1.025 0.000 0.833 147 D CB -1.169 38.645 40.800 -1.645 0.000 0.954 147 D HN 0.322 nan 8.370 nan 0.000 0.455 148 D N -0.631 119.622 120.400 -0.245 0.000 2.194 148 D HA -0.062 4.579 4.640 0.002 0.000 0.204 148 D C 1.732 177.986 176.300 -0.076 0.000 0.964 148 D CA 0.211 54.152 54.000 -0.098 0.000 0.846 148 D CB -0.609 40.210 40.800 0.032 0.000 0.962 148 D HN 0.191 nan 8.370 nan 0.000 0.490 149 F N 1.861 121.743 119.950 -0.114 0.000 2.069 149 F HA -0.170 4.359 4.527 0.002 0.000 0.298 149 F C 2.124 177.712 175.800 -0.354 0.000 1.113 149 F CA 1.224 59.184 58.000 -0.067 0.000 1.214 149 F CB -0.350 38.833 39.000 0.306 0.000 0.978 149 F HN -0.146 nan 8.300 nan 0.000 0.474 150 I N -0.237 119.976 120.570 -0.595 0.000 2.179 150 I HA -0.305 3.866 4.170 0.002 0.000 0.242 150 I C 2.419 178.026 176.117 -0.849 0.000 1.088 150 I CA 1.572 62.206 61.300 -1.111 0.000 1.357 150 I CB -0.669 36.732 38.000 -0.999 0.000 1.051 150 I HN 0.221 nan 8.210 nan 0.000 0.409 151 Q N 1.360 120.816 119.800 -0.573 0.000 2.096 151 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 151 Q C 2.080 177.634 176.000 -0.744 0.000 0.982 151 Q CA 2.252 57.781 55.803 -0.458 0.000 0.850 151 Q CB -0.688 27.902 28.738 -0.246 0.000 0.901 151 Q HN 0.485 nan 8.270 nan 0.000 0.422 152 G N -1.237 106.952 108.800 -1.017 0.000 2.430 152 G HA2 -0.177 3.785 3.960 0.002 0.000 0.216 152 G HA3 -0.177 3.785 3.960 0.002 0.000 0.216 152 G C 1.543 175.894 174.900 -0.915 0.000 1.146 152 G CA 0.689 44.765 45.100 -1.705 0.000 0.793 152 G HN 0.463 nan 8.290 nan 0.000 0.537 153 C N 1.236 120.092 119.300 -0.739 0.000 2.446 153 C HA 0.023 4.484 4.460 0.002 0.000 0.277 153 C C 2.876 177.717 174.990 -0.249 0.000 1.275 153 C CA 0.737 59.474 59.018 -0.470 0.000 1.727 153 C CB -0.839 26.589 27.740 -0.521 0.000 2.010 153 C HN 0.623 nan 8.230 nan 0.000 0.486 154 I N -0.822 119.555 120.570 -0.321 0.000 2.439 154 I HA -0.056 4.115 4.170 0.002 0.000 0.251 154 I C 2.200 178.259 176.117 -0.097 0.000 1.139 154 I CA 1.502 62.742 61.300 -0.099 0.000 1.438 154 I CB -0.990 36.985 38.000 -0.042 0.000 1.085 154 I HN 0.102 nan 8.210 nan 0.000 0.427 155 V N 1.744 121.532 119.914 -0.210 0.000 2.307 155 V HA -0.247 3.875 4.120 0.002 0.000 0.245 155 V C 2.727 178.789 176.094 -0.053 0.000 1.045 155 V CA 1.816 64.060 62.300 -0.094 0.000 1.024 155 V CB -0.536 31.272 31.823 -0.025 0.000 0.651 155 V HN 0.474 nan 8.190 nan 0.000 0.449 156 L N -0.072 121.065 121.223 -0.144 0.000 2.043 156 L HA -0.316 4.025 4.340 0.002 0.000 0.212 156 L C 2.653 179.491 176.870 -0.053 0.000 1.075 156 L CA 2.543 57.295 54.840 -0.148 0.000 0.752 156 L CB -0.314 41.538 42.059 -0.346 0.000 0.891 156 L HN 0.536 nan 8.230 nan 0.000 0.432 157 Q N -0.221 119.601 119.800 0.036 0.000 2.016 157 Q HA -0.246 4.096 4.340 0.002 0.000 0.200 157 Q C 2.250 178.325 176.000 0.125 0.000 0.978 157 Q CA 1.536 57.439 55.803 0.166 0.000 0.833 157 Q CB -0.114 28.739 28.738 0.191 0.000 0.895 157 Q HN 0.376 nan 8.270 nan 0.000 0.427 158 R N 0.072 120.624 120.500 0.086 0.000 2.096 158 R HA -0.154 4.187 4.340 0.002 0.000 0.240 158 R C 2.434 178.790 176.300 0.093 0.000 1.139 158 R CA 1.869 58.018 56.100 0.081 0.000 0.952 158 R CB -0.415 29.921 30.300 0.060 0.000 0.854 158 R HN 0.352 nan 8.270 nan 0.000 0.436 159 L N -0.495 120.777 121.223 0.081 0.000 2.109 159 L HA -0.104 4.237 4.340 0.002 0.000 0.207 159 L C 2.223 179.171 176.870 0.130 0.000 1.086 159 L CA 1.129 56.025 54.840 0.093 0.000 0.760 159 L CB -0.488 41.607 42.059 0.061 0.000 0.910 159 L HN 0.228 nan 8.230 nan 0.000 0.437 160 T N -0.968 113.657 114.554 0.119 0.000 2.821 160 T HA -0.147 4.205 4.350 0.002 0.000 0.267 160 T C 1.403 176.239 174.700 0.226 0.000 1.046 160 T CA 1.230 63.428 62.100 0.164 0.000 1.139 160 T CB -0.140 68.863 68.868 0.225 0.000 0.871 160 T HN 0.275 nan 8.240 nan 0.000 0.454 161 D N 0.956 121.463 120.400 0.179 0.000 2.123 161 D HA 0.054 4.695 4.640 0.002 0.000 0.200 161 D C 2.058 178.457 176.300 0.165 0.000 0.976 161 D CA 0.659 54.749 54.000 0.150 0.000 0.831 161 D CB -0.267 40.599 40.800 0.110 0.000 0.974 161 D HN 0.350 nan 8.370 nan 0.000 0.469 162 I N 0.168 120.848 120.570 0.182 0.000 2.361 162 I HA -0.236 3.935 4.170 0.002 0.000 0.251 162 I C 2.177 178.486 176.117 0.320 0.000 1.133 162 I CA 0.601 62.030 61.300 0.216 0.000 1.413 162 I CB -0.173 37.942 38.000 0.192 0.000 1.073 162 I HN -0.080 nan 8.210 nan 0.000 0.424 163 F N 1.708 121.744 119.950 0.143 0.000 2.186 163 F HA -0.145 4.382 4.527 0.001 0.000 0.299 163 F C 2.548 178.459 175.800 0.185 0.000 1.090 163 F CA 1.407 59.493 58.000 0.143 0.000 1.307 163 F CB -0.145 38.884 39.000 0.047 0.000 1.019 163 F HN -0.187 nan 8.300 nan 0.000 0.489 164 R N -0.033 120.622 120.500 0.258 0.000 2.148 164 R HA -0.017 4.324 4.340 0.002 0.000 0.223 164 R C 2.271 178.581 176.300 0.016 0.000 1.088 164 R CA 0.782 56.963 56.100 0.136 0.000 0.985 164 R CB -0.183 30.209 30.300 0.154 0.000 0.880 164 R HN 0.230 nan 8.270 nan 0.000 0.451 165 R N -0.825 119.679 120.500 0.007 0.000 2.159 165 R HA -0.169 4.172 4.340 0.002 0.000 0.237 165 R C 1.214 177.318 176.300 -0.327 0.000 1.131 165 R CA 1.432 57.445 56.100 -0.146 0.000 0.982 165 R CB -0.055 30.135 30.300 -0.184 0.000 0.868 165 R HN 0.367 nan 8.270 nan 0.000 0.453 166 Y N -0.850 119.345 120.300 -0.174 0.000 2.441 166 Y HA 0.017 4.568 4.550 0.002 0.000 0.288 166 Y C 1.312 177.064 175.900 -0.248 0.000 1.118 166 Y CA 0.108 58.076 58.100 -0.219 0.000 1.215 166 Y CB 0.192 38.481 38.460 -0.285 0.000 1.118 166 Y HN -0.120 nan 8.280 nan 0.000 0.547 167 D N 0.530 120.812 120.400 -0.196 0.000 3.038 167 D HA -0.019 4.622 4.640 0.002 0.000 0.243 167 D C 1.490 177.771 176.300 -0.031 0.000 1.245 167 D CA 0.478 54.389 54.000 -0.149 0.000 0.871 167 D CB -0.313 40.356 40.800 -0.218 0.000 1.089 167 D HN 0.344 nan 8.370 nan 0.000 0.464 168 T N -2.082 112.451 114.554 -0.035 0.000 2.836 168 T HA -0.295 4.057 4.350 0.002 0.000 0.268 168 T C 1.155 175.860 174.700 0.008 0.000 1.080 168 T CA 1.657 63.747 62.100 -0.017 0.000 1.128 168 T CB -0.146 68.705 68.868 -0.028 0.000 0.839 168 T HN 0.361 nan 8.240 nan 0.000 0.507 169 D N 0.420 120.834 120.400 0.023 0.000 2.369 169 D HA -0.005 4.636 4.640 0.002 0.000 0.211 169 D C 0.646 176.982 176.300 0.060 0.000 1.077 169 D CA -0.086 53.936 54.000 0.037 0.000 0.842 169 D CB -0.542 40.281 40.800 0.037 0.000 0.947 169 D HN 0.619 nan 8.370 nan 0.000 0.509 170 Q N 1.029 120.873 119.800 0.073 0.000 2.457 170 Q HA -0.191 4.151 4.340 0.002 0.000 0.283 170 Q C 0.183 176.259 176.000 0.128 0.000 1.234 170 Q CA 1.097 56.962 55.803 0.104 0.000 0.877 170 Q CB -1.395 27.390 28.738 0.077 0.000 1.250 170 Q HN 0.589 nan 8.270 nan 0.000 0.481 171 D N -1.213 119.282 120.400 0.159 0.000 2.350 171 D HA 0.091 4.732 4.640 0.002 0.000 0.213 171 D C 1.314 177.794 176.300 0.300 0.000 1.031 171 D CA 0.902 55.021 54.000 0.198 0.000 0.861 171 D CB 0.236 41.143 40.800 0.178 0.000 0.926 171 D HN 0.474 nan 8.370 nan 0.000 0.520 172 G N -0.113 108.861 108.800 0.290 0.000 2.157 172 G HA2 -0.230 3.731 3.960 0.002 0.000 0.239 172 G HA3 -0.230 3.731 3.960 0.002 0.000 0.239 172 G C -0.527 174.481 174.900 0.181 0.000 0.982 172 G CA 0.102 45.341 45.100 0.232 0.000 0.650 172 G HN 0.240 nan 8.290 nan 0.000 0.527 173 W N 0.416 121.855 121.300 0.231 0.000 2.915 173 W HA 0.758 5.419 4.660 0.002 0.000 0.337 173 W C 0.323 176.890 176.519 0.079 0.000 1.102 173 W CA -1.045 56.409 57.345 0.181 0.000 1.224 173 W CB 1.096 30.611 29.460 0.091 0.000 1.416 173 W HN 0.352 nan 8.180 nan 0.000 0.503 174 I N 0.014 120.742 120.570 0.264 0.000 2.892 174 I HA 0.733 4.905 4.170 0.002 0.000 0.306 174 I C -1.075 175.122 176.117 0.134 0.000 1.078 174 I CA -1.516 59.835 61.300 0.085 0.000 1.032 174 I CB 2.225 40.139 38.000 -0.143 0.000 1.229 174 I HN 0.217 nan 8.210 nan 0.000 0.435 175 Q N 3.629 123.480 119.800 0.086 0.000 2.310 175 Q HA 0.676 5.017 4.340 0.002 0.000 0.270 175 Q C -1.078 174.956 176.000 0.057 0.000 1.025 175 Q CA -0.624 55.224 55.803 0.076 0.000 0.772 175 Q CB 2.419 31.196 28.738 0.065 0.000 1.253 175 Q HN 0.676 nan 8.270 nan 0.000 0.450 176 V N -0.642 119.298 119.914 0.042 0.000 2.841 176 V HA 0.897 5.019 4.120 0.002 0.000 0.310 176 V C 0.061 176.188 176.094 0.055 0.000 1.090 176 V CA -1.022 61.305 62.300 0.044 0.000 0.930 176 V CB 1.790 33.607 31.823 -0.010 0.000 1.014 176 V HN 0.750 nan 8.190 nan 0.000 0.425 177 S N 2.951 118.695 115.700 0.073 0.000 2.608 177 S HA 0.279 4.750 4.470 0.002 0.000 0.261 177 S C 0.882 175.567 174.600 0.142 0.000 1.314 177 S CA 0.375 58.630 58.200 0.092 0.000 0.992 177 S CB 0.471 63.722 63.200 0.085 0.000 0.935 177 S HN 1.202 nan 8.310 nan 0.000 0.564 178 Y N 1.116 121.425 120.300 0.015 0.000 2.165 178 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 178 Y C 2.182 178.137 175.900 0.090 0.000 1.155 178 Y CA 2.326 60.449 58.100 0.038 0.000 1.164 178 Y CB -0.727 37.739 38.460 0.010 0.000 0.978 178 Y HN 0.892 nan 8.280 nan 0.000 0.513 179 E N -0.455 119.701 120.200 -0.073 0.000 2.072 179 E HA -0.214 4.137 4.350 0.002 0.000 0.190 179 E C 2.200 178.714 176.600 -0.144 0.000 0.982 179 E CA 1.178 57.453 56.400 -0.208 0.000 0.803 179 E CB -0.140 29.498 29.700 -0.102 0.000 0.755 179 E HN 0.644 nan 8.360 nan 0.000 0.453 180 Q N -0.086 119.699 119.800 -0.025 0.000 2.084 180 Q HA -0.219 4.123 4.340 0.002 0.000 0.202 180 Q C 2.078 178.055 176.000 -0.039 0.000 0.978 180 Q CA 1.646 57.457 55.803 0.014 0.000 0.844 180 Q CB -0.336 28.459 28.738 0.096 0.000 0.898 180 Q HN 0.403 nan 8.270 nan 0.000 0.426 181 Y N 1.170 121.377 120.300 -0.155 0.000 2.114 181 Y HA -0.295 4.256 4.550 0.001 0.000 0.282 181 Y C 1.844 177.578 175.900 -0.278 0.000 1.165 181 Y CA 1.183 59.171 58.100 -0.187 0.000 1.148 181 Y CB -0.278 38.124 38.460 -0.097 0.000 0.972 181 Y HN 0.014 nan 8.280 nan 0.000 0.504 182 L N 0.260 121.140 121.223 -0.571 0.000 2.012 182 L HA -0.226 4.115 4.340 0.002 0.000 0.210 182 L C 2.658 178.827 176.870 -1.169 0.000 1.073 182 L CA 2.160 56.412 54.840 -0.979 0.000 0.748 182 L CB -1.526 40.017 42.059 -0.860 0.000 0.891 182 L HN 0.285 nan 8.230 nan 0.000 0.431 183 S N -1.109 114.180 115.700 -0.685 0.000 2.382 183 S HA -0.225 4.247 4.470 0.002 0.000 0.228 183 S C 1.949 176.427 174.600 -0.203 0.000 1.027 183 S CA 1.459 59.432 58.200 -0.377 0.000 0.991 183 S CB -0.302 62.828 63.200 -0.117 0.000 0.823 183 S HN 0.431 nan 8.310 nan 0.000 0.469 184 M N 1.247 120.719 119.600 -0.214 0.000 2.117 184 M HA -0.111 4.370 4.480 0.002 0.000 0.262 184 M C 1.844 178.052 176.300 -0.153 0.000 1.065 184 M CA 1.542 56.773 55.300 -0.116 0.000 1.114 184 M CB -0.283 32.186 32.600 -0.218 0.000 1.361 184 M HN 0.178 nan 8.290 nan 0.000 0.408 185 V N 0.677 120.387 119.914 -0.340 0.000 2.358 185 V HA -0.256 3.865 4.120 0.002 0.000 0.246 185 V C 2.208 178.334 176.094 0.054 0.000 1.047 185 V CA 1.517 63.688 62.300 -0.215 0.000 1.035 185 V CB -1.086 30.503 31.823 -0.390 0.000 0.658 185 V HN 0.379 nan 8.190 nan 0.000 0.452 186 F N 1.370 121.245 119.950 -0.124 0.000 2.202 186 F HA -0.180 4.350 4.527 0.004 0.000 0.301 186 F C 2.803 178.579 175.800 -0.040 0.000 1.082 186 F CA 1.488 59.444 58.000 -0.073 0.000 1.313 186 F CB -1.538 37.422 39.000 -0.067 0.000 1.024 186 F HN 0.376 nan 8.300 nan 0.000 0.495 187 S N 0.057 115.853 115.700 0.160 0.000 2.428 187 S HA -0.079 4.393 4.470 0.002 0.000 0.230 187 S C 2.004 176.651 174.600 0.079 0.000 1.014 187 S CA 0.696 58.958 58.200 0.104 0.000 0.957 187 S CB -0.640 62.617 63.200 0.096 0.000 0.784 187 S HN 0.351 nan 8.310 nan 0.000 0.499 188 I N 0.335 120.947 120.570 0.070 0.000 2.162 188 I HA 0.138 4.310 4.170 0.002 0.000 0.238 188 I C 1.183 177.332 176.117 0.052 0.000 1.076 188 I CA 0.633 61.967 61.300 0.057 0.000 1.353 188 I CB -0.041 37.985 38.000 0.043 0.000 1.063 188 I HN 0.261 nan 8.210 nan 0.000 0.408 189 V N 0.000 119.949 119.914 0.059 0.000 2.409 189 V HA 0.000 4.121 4.120 0.002 0.000 0.244 189 V CA 0.000 62.327 62.300 0.045 0.000 1.235 189 V CB 0.000 31.847 31.823 0.040 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556