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 2zrs_1_F DATA FIRST_RESID 26 DATA SEQUENCE SFLWNVFQRV DKDRSGVISD TELQQALSNG TWTPFNPVTV RSIISMFDRE DATA SEQUENCE NKAGVNFSEF TGVWKYITDW QNVFRTYDRD NSGMIDKNEL KQALSGFGYR DATA SEQUENCE LSDQFHDILI RKFDRQGRGQ IAFDDFIQGC IVLQRLTDIF RRYDTDQDGW DATA SEQUENCE IQVSYEQYLS MVF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.744 174.600 0.240 0.000 1.055 26 S CA 0.000 58.311 58.200 0.185 0.000 1.107 26 S CB 0.000 63.294 63.200 0.156 0.000 0.593 27 F N 3.040 123.038 119.950 0.081 0.000 2.015 27 F HA -0.110 4.423 4.527 0.011 0.000 0.297 27 F C 1.544 177.380 175.800 0.058 0.000 1.141 27 F CA 2.358 60.382 58.000 0.041 0.000 1.192 27 F CB -0.634 38.359 39.000 -0.011 0.000 0.957 27 F HN 0.327 nan 8.300 nan 0.000 0.491 28 L N -0.616 120.438 121.223 -0.282 0.000 2.263 28 L HA -0.283 4.064 4.340 0.012 0.000 0.216 28 L C 2.510 179.496 176.870 0.193 0.000 1.111 28 L CA 1.452 56.137 54.840 -0.259 0.000 0.773 28 L CB -0.948 41.057 42.059 -0.091 0.000 0.906 28 L HN 0.560 nan 8.230 nan 0.000 0.439 29 W N 1.383 122.641 121.300 -0.070 0.000 2.374 29 W HA -0.232 4.435 4.660 0.012 0.000 0.288 29 W C 1.879 178.285 176.519 -0.188 0.000 1.218 29 W CA 1.363 58.519 57.345 -0.315 0.000 1.245 29 W CB -0.077 29.145 29.460 -0.398 0.000 1.126 29 W HN 0.291 nan 8.180 nan 0.000 0.545 30 N N -0.193 118.348 118.700 -0.266 0.000 2.354 30 N HA -0.143 4.604 4.740 0.012 0.000 0.179 30 N C 1.627 176.938 175.510 -0.331 0.000 1.021 30 N CA 1.123 53.948 53.050 -0.376 0.000 0.887 30 N CB -0.088 38.253 38.487 -0.243 0.000 0.974 30 N HN -0.072 nan 8.380 nan 0.000 0.437 31 V N 0.951 120.680 119.914 -0.308 0.000 2.229 31 V HA -0.211 3.916 4.120 0.012 0.000 0.243 31 V C 1.803 177.789 176.094 -0.180 0.000 1.042 31 V CA 1.502 63.678 62.300 -0.206 0.000 1.000 31 V CB -0.784 30.936 31.823 -0.170 0.000 0.637 31 V HN 0.234 nan 8.190 nan 0.000 0.446 32 F N 0.785 120.605 119.950 -0.217 0.000 2.087 32 F HA -0.330 4.204 4.527 0.011 0.000 0.299 32 F C 2.575 178.164 175.800 -0.352 0.000 1.100 32 F CA 2.448 60.221 58.000 -0.378 0.000 1.226 32 F CB -0.364 38.722 39.000 0.143 0.000 0.983 32 F HN 0.128 nan 8.300 nan 0.000 0.479 33 Q N 0.469 120.081 119.800 -0.314 0.000 2.012 33 Q HA -0.274 4.073 4.340 0.012 0.000 0.211 33 Q C 2.391 178.128 176.000 -0.439 0.000 1.009 33 Q CA 2.807 58.280 55.803 -0.550 0.000 0.866 33 Q CB -0.279 28.017 28.738 -0.737 0.000 0.945 33 Q HN 0.417 nan 8.270 nan 0.000 0.414 34 R N -1.049 119.236 120.500 -0.357 0.000 2.070 34 R HA -0.107 4.240 4.340 0.012 0.000 0.227 34 R C 2.349 178.480 176.300 -0.283 0.000 1.147 34 R CA 1.490 57.428 56.100 -0.270 0.000 0.924 34 R CB -0.883 29.300 30.300 -0.196 0.000 0.827 34 R HN 0.154 nan 8.270 nan 0.000 0.431 35 V N 1.711 121.441 119.914 -0.306 0.000 2.233 35 V HA -0.297 3.830 4.120 0.012 0.000 0.256 35 V C 0.973 176.859 176.094 -0.346 0.000 1.069 35 V CA 1.904 64.016 62.300 -0.312 0.000 1.054 35 V CB -0.649 30.912 31.823 -0.437 0.000 0.664 35 V HN 0.455 nan 8.190 nan 0.000 0.453 36 D N -0.496 119.598 120.400 -0.509 0.000 2.434 36 D HA 0.021 4.668 4.640 0.012 0.000 0.252 36 D C 1.094 177.217 176.300 -0.296 0.000 1.185 36 D CA 0.419 54.144 54.000 -0.459 0.000 0.886 36 D CB 0.943 41.341 40.800 -0.670 0.000 1.148 36 D HN 0.272 nan 8.370 nan 0.000 0.483 37 K N 2.736 123.011 120.400 -0.209 0.000 1.967 37 K HA -0.072 4.255 4.320 0.012 0.000 0.212 37 K C 0.737 177.264 176.600 -0.123 0.000 1.044 37 K CA 0.970 57.169 56.287 -0.146 0.000 0.942 37 K CB -0.156 32.281 32.500 -0.105 0.000 0.726 37 K HN 0.666 nan 8.250 nan 0.000 0.440 38 D N 0.761 121.099 120.400 -0.103 0.000 2.329 38 D HA -0.006 4.641 4.640 0.012 0.000 0.246 38 D C -0.185 176.057 176.300 -0.096 0.000 1.111 38 D CA -0.223 53.727 54.000 -0.082 0.000 0.941 38 D CB 0.557 41.324 40.800 -0.055 0.000 1.169 38 D HN -0.010 nan 8.370 nan 0.000 0.441 39 R N 0.894 121.352 120.500 -0.071 0.000 4.980 39 R HA 0.007 4.354 4.340 0.012 0.000 0.190 39 R C 1.185 177.480 176.300 -0.008 0.000 2.095 39 R CA -0.128 55.941 56.100 -0.052 0.000 1.717 39 R CB -0.430 29.853 30.300 -0.027 0.000 1.337 39 R HN 0.442 nan 8.270 nan 0.000 0.820 40 S N 0.359 116.043 115.700 -0.028 0.000 2.355 40 S HA -0.079 4.398 4.470 0.012 0.000 0.222 40 S C 1.697 176.342 174.600 0.075 0.000 1.031 40 S CA 1.662 59.867 58.200 0.009 0.000 0.993 40 S CB 0.028 63.217 63.200 -0.019 0.000 0.859 40 S HN 0.749 nan 8.310 nan 0.000 0.453 41 G N -0.733 108.137 108.800 0.117 0.000 2.217 41 G HA2 -0.212 3.755 3.960 0.012 0.000 0.246 41 G HA3 -0.212 3.755 3.960 0.012 0.000 0.246 41 G C 0.178 175.326 174.900 0.413 0.000 0.990 41 G CA 0.230 45.539 45.100 0.349 0.000 0.627 41 G HN 1.026 nan 8.290 nan 0.000 0.522 42 V N 2.403 122.437 119.914 0.201 0.000 2.315 42 V HA 0.396 4.523 4.120 0.012 0.000 0.265 42 V C 0.744 176.886 176.094 0.081 0.000 1.019 42 V CA -0.796 61.610 62.300 0.177 0.000 0.824 42 V CB 1.027 32.922 31.823 0.121 0.000 1.072 42 V HN 0.366 nan 8.190 nan 0.000 0.448 43 I N 2.852 123.450 120.570 0.047 0.000 2.818 43 I HA -0.028 4.149 4.170 0.012 0.000 0.285 43 I C 1.231 177.351 176.117 0.005 0.000 1.160 43 I CA 0.818 62.079 61.300 -0.065 0.000 1.370 43 I CB -0.040 37.857 38.000 -0.173 0.000 1.440 43 I HN 0.516 nan 8.210 nan 0.000 0.555 44 S N 4.651 120.346 115.700 -0.008 0.000 2.598 44 S HA -0.020 4.457 4.470 0.012 0.000 0.256 44 S C 1.006 175.612 174.600 0.011 0.000 1.350 44 S CA -0.592 57.616 58.200 0.012 0.000 0.984 44 S CB 0.622 63.824 63.200 0.004 0.000 0.930 44 S HN 0.603 nan 8.310 nan 0.000 0.577 45 D N 1.179 121.592 120.400 0.021 0.000 2.087 45 D HA -0.114 4.533 4.640 0.012 0.000 0.192 45 D C 1.952 178.256 176.300 0.007 0.000 0.993 45 D CA 1.728 55.741 54.000 0.021 0.000 0.828 45 D CB -0.740 40.077 40.800 0.028 0.000 0.968 45 D HN 0.571 nan 8.370 nan 0.000 0.448 46 T N -0.703 113.854 114.554 0.006 0.000 3.007 46 T HA -0.139 4.218 4.350 0.012 0.000 0.270 46 T C 1.608 176.299 174.700 -0.015 0.000 1.107 46 T CA 1.070 63.171 62.100 0.002 0.000 1.118 46 T CB -0.222 68.649 68.868 0.006 0.000 0.889 46 T HN 0.161 nan 8.240 nan 0.000 0.506 47 E N -0.629 119.554 120.200 -0.029 0.000 2.208 47 E HA -0.028 4.329 4.350 0.012 0.000 0.193 47 E C 1.847 178.406 176.600 -0.068 0.000 0.988 47 E CA 0.676 57.041 56.400 -0.059 0.000 0.828 47 E CB -0.034 29.617 29.700 -0.080 0.000 0.763 47 E HN 0.462 nan 8.360 nan 0.000 0.478 48 L N 0.358 121.555 121.223 -0.044 0.000 2.200 48 L HA -0.006 4.341 4.340 0.012 0.000 0.200 48 L C 2.301 179.139 176.870 -0.053 0.000 1.072 48 L CA 1.256 56.075 54.840 -0.034 0.000 0.787 48 L CB -0.383 41.681 42.059 0.008 0.000 0.957 48 L HN 0.043 nan 8.230 nan 0.000 0.459 49 Q N -0.521 119.248 119.800 -0.052 0.000 2.217 49 Q HA -0.275 4.072 4.340 0.012 0.000 0.209 49 Q C 1.861 177.867 176.000 0.010 0.000 0.988 49 Q CA 2.008 57.785 55.803 -0.044 0.000 0.878 49 Q CB -0.019 28.734 28.738 0.025 0.000 0.909 49 Q HN 0.636 nan 8.270 nan 0.000 0.424 50 Q N -0.563 119.241 119.800 0.006 0.000 2.124 50 Q HA -0.091 4.256 4.340 0.012 0.000 0.202 50 Q C 1.675 177.687 176.000 0.019 0.000 0.977 50 Q CA 1.383 57.197 55.803 0.018 0.000 0.850 50 Q CB -0.317 28.419 28.738 -0.002 0.000 0.901 50 Q HN 0.433 nan 8.270 nan 0.000 0.429 51 A N 0.131 122.951 122.820 -0.001 0.000 2.259 51 A HA 0.259 4.585 4.320 0.012 0.000 0.208 51 A C 0.495 178.108 177.584 0.048 0.000 1.201 51 A CA 0.112 52.160 52.037 0.019 0.000 0.824 51 A CB -0.046 18.962 19.000 0.013 0.000 0.838 51 A HN 0.197 nan 8.150 nan 0.000 0.485 52 L N 0.853 122.098 121.223 0.036 0.000 2.491 52 L HA 0.253 4.600 4.340 0.012 0.000 0.267 52 L C -0.024 177.031 176.870 0.309 0.000 0.971 52 L CA -0.521 54.376 54.840 0.095 0.000 0.857 52 L CB 2.182 44.122 42.059 -0.198 0.000 1.226 52 L HN 0.244 nan 8.230 nan 0.000 0.408 53 S N -0.047 115.806 115.700 0.254 0.000 2.576 53 S HA 0.132 4.609 4.470 0.012 0.000 0.276 53 S C 0.728 175.497 174.600 0.282 0.000 1.339 53 S CA -0.610 57.709 58.200 0.199 0.000 1.039 53 S CB 0.833 64.046 63.200 0.021 0.000 0.902 53 S HN 0.699 nan 8.310 nan 0.000 0.516 54 N N 0.880 119.609 118.700 0.047 0.000 2.370 54 N HA 0.194 4.941 4.740 0.012 0.000 0.198 54 N C 1.095 176.544 175.510 -0.102 0.000 1.156 54 N CA 0.200 53.096 53.050 -0.256 0.000 0.839 54 N CB -0.698 37.486 38.487 -0.504 0.000 0.989 54 N HN 1.236 nan 8.380 nan 0.000 0.468 55 G N -1.033 107.750 108.800 -0.029 0.000 2.225 55 G HA2 -0.281 3.686 3.960 0.012 0.000 0.267 55 G HA3 -0.281 3.686 3.960 0.012 0.000 0.267 55 G C 0.380 175.270 174.900 -0.017 0.000 1.024 55 G CA 0.872 45.946 45.100 -0.043 0.000 0.784 55 G HN 0.613 nan 8.290 nan 0.000 0.507 56 T N -2.022 112.522 114.554 -0.017 0.000 3.684 56 T HA 0.308 4.665 4.350 0.012 0.000 0.317 56 T C 0.576 175.451 174.700 0.291 0.000 0.922 56 T CA 0.719 62.900 62.100 0.135 0.000 0.999 56 T CB -0.435 68.494 68.868 0.101 0.000 1.204 56 T HN 1.224 nan 8.240 nan 0.000 0.534 57 W N 1.594 122.903 121.300 0.016 0.000 4.949 57 W HA -0.222 4.441 4.660 0.005 0.000 0.380 57 W C 0.052 176.579 176.519 0.013 0.000 1.446 57 W CA 0.794 58.151 57.345 0.020 0.000 0.869 57 W CB -2.684 26.787 29.460 0.019 0.000 2.591 57 W HN 0.481 nan 8.180 nan 0.000 1.398 58 T N -4.059 110.580 114.554 0.142 0.000 2.843 58 T HA 0.633 4.990 4.350 0.012 0.000 0.302 58 T C -2.761 171.976 174.700 0.062 0.000 1.232 58 T CA -2.338 59.818 62.100 0.094 0.000 1.009 58 T CB 2.542 71.446 68.868 0.060 0.000 1.254 58 T HN -0.375 nan 8.240 nan 0.000 0.504 59 P HA 0.228 nan 4.420 nan 0.000 0.267 59 P C -0.606 176.748 177.300 0.090 0.000 1.205 59 P CA -0.348 62.804 63.100 0.087 0.000 0.765 59 P CB 0.000 31.742 31.700 0.070 0.000 0.828 60 F N 3.264 123.209 119.950 -0.008 0.000 2.602 60 F HA -0.040 4.494 4.527 0.010 0.000 0.385 60 F C 1.389 177.168 175.800 -0.035 0.000 1.063 60 F CA -0.019 57.960 58.000 -0.035 0.000 1.233 60 F CB 0.082 39.062 39.000 -0.034 0.000 1.067 60 F HN 0.298 nan 8.300 nan 0.000 0.564 61 N N 7.954 126.632 118.700 -0.037 0.000 2.160 61 N HA -0.110 4.637 4.740 0.012 0.000 0.283 61 N C -1.804 173.778 175.510 0.120 0.000 1.363 61 N CA -0.840 52.216 53.050 0.011 0.000 0.848 61 N CB 0.802 39.245 38.487 -0.074 0.000 1.127 61 N HN 0.314 nan 8.380 nan 0.000 0.493 62 P HA -0.186 nan 4.420 nan 0.000 0.216 62 P C 1.422 178.767 177.300 0.076 0.000 1.154 62 P CA 0.858 64.007 63.100 0.082 0.000 0.865 62 P CB 0.318 32.048 31.700 0.051 0.000 0.789 63 V N -0.458 119.494 119.914 0.062 0.000 2.223 63 V HA -0.274 3.853 4.120 0.012 0.000 0.244 63 V C 2.297 178.435 176.094 0.075 0.000 1.045 63 V CA 2.759 65.093 62.300 0.058 0.000 1.000 63 V CB -1.935 29.916 31.823 0.048 0.000 0.635 63 V HN 0.170 nan 8.190 nan 0.000 0.445 64 T N -0.271 114.335 114.554 0.086 0.000 2.668 64 T HA -0.288 4.069 4.350 0.012 0.000 0.265 64 T C 1.750 176.533 174.700 0.138 0.000 1.041 64 T CA 2.081 64.250 62.100 0.115 0.000 1.160 64 T CB -0.550 68.407 68.868 0.148 0.000 0.857 64 T HN 0.276 nan 8.240 nan 0.000 0.455 65 V N 0.617 120.616 119.914 0.141 0.000 3.461 65 V HA 0.131 4.258 4.120 0.012 0.000 0.267 65 V C 2.331 178.455 176.094 0.050 0.000 1.186 65 V CA 1.009 63.337 62.300 0.047 0.000 1.154 65 V CB -0.432 31.382 31.823 -0.014 0.000 0.802 65 V HN 0.318 nan 8.190 nan 0.000 0.474 66 R N -1.210 119.328 120.500 0.063 0.000 2.206 66 R HA 0.029 4.376 4.340 0.012 0.000 0.198 66 R C 2.345 178.678 176.300 0.056 0.000 0.986 66 R CA 1.008 57.141 56.100 0.055 0.000 1.029 66 R CB 0.100 30.429 30.300 0.048 0.000 0.966 66 R HN 0.503 nan 8.270 nan 0.000 0.487 67 S N 1.370 117.105 115.700 0.059 0.000 2.370 67 S HA -0.131 4.346 4.470 0.012 0.000 0.226 67 S C 1.891 176.512 174.600 0.035 0.000 1.033 67 S CA 1.172 59.400 58.200 0.047 0.000 1.011 67 S CB -0.126 63.108 63.200 0.057 0.000 0.852 67 S HN 0.221 nan 8.310 nan 0.000 0.457 68 I N 1.432 122.042 120.570 0.067 0.000 2.099 68 I HA -0.152 4.025 4.170 0.012 0.000 0.239 68 I C 2.193 178.391 176.117 0.134 0.000 1.066 68 I CA 1.187 62.542 61.300 0.092 0.000 1.324 68 I CB -1.654 36.442 38.000 0.159 0.000 1.037 68 I HN 0.192 nan 8.210 nan 0.000 0.401 69 I N 1.273 121.913 120.570 0.117 0.000 2.087 69 I HA -0.333 3.844 4.170 0.012 0.000 0.240 69 I C 2.784 178.961 176.117 0.100 0.000 1.054 69 I CA 1.852 63.223 61.300 0.119 0.000 1.311 69 I CB -0.568 37.485 38.000 0.089 0.000 1.024 69 I HN 0.149 nan 8.210 nan 0.000 0.402 70 S N 0.607 116.343 115.700 0.061 0.000 2.359 70 S HA -0.225 4.252 4.470 0.012 0.000 0.224 70 S C 1.899 176.504 174.600 0.008 0.000 1.035 70 S CA 2.004 60.225 58.200 0.034 0.000 1.018 70 S CB -0.543 62.670 63.200 0.021 0.000 0.876 70 S HN 0.619 nan 8.310 nan 0.000 0.448 71 M N -1.355 118.230 119.600 -0.025 0.000 2.659 71 M HA 0.253 4.740 4.480 0.012 0.000 0.243 71 M C 0.644 176.807 176.300 -0.228 0.000 1.111 71 M CA 1.446 56.664 55.300 -0.138 0.000 1.070 71 M CB -0.297 32.182 32.600 -0.203 0.000 1.525 71 M HN 0.210 nan 8.290 nan 0.000 0.517 72 F N 0.303 120.235 119.950 -0.030 0.000 2.838 72 F HA 0.324 4.858 4.527 0.012 0.000 0.329 72 F C 0.527 176.339 175.800 0.020 0.000 1.116 72 F CA -0.853 57.142 58.000 -0.009 0.000 1.155 72 F CB 0.598 39.595 39.000 -0.006 0.000 1.106 72 F HN 0.153 nan 8.300 nan 0.000 0.538 73 D N 0.687 121.194 120.400 0.179 0.000 2.339 73 D HA 0.072 4.719 4.640 0.012 0.000 0.245 73 D C 1.036 177.394 176.300 0.098 0.000 1.115 73 D CA 0.067 54.145 54.000 0.130 0.000 0.917 73 D CB 1.228 42.083 40.800 0.092 0.000 1.192 73 D HN -0.037 nan 8.370 nan 0.000 0.428 74 R N 1.914 122.466 120.500 0.087 0.000 2.040 74 R HA -0.041 4.306 4.340 0.012 0.000 0.219 74 R C 0.822 177.148 176.300 0.044 0.000 1.216 74 R CA 1.252 57.390 56.100 0.063 0.000 0.952 74 R CB -0.489 29.847 30.300 0.060 0.000 0.833 74 R HN 0.493 nan 8.270 nan 0.000 0.456 75 E N 0.854 121.080 120.200 0.042 0.000 2.496 75 E HA 0.138 4.495 4.350 0.012 0.000 0.200 75 E C -0.598 176.021 176.600 0.031 0.000 1.016 75 E CA -0.171 56.248 56.400 0.032 0.000 0.962 75 E CB -0.150 29.568 29.700 0.030 0.000 1.071 75 E HN 0.263 nan 8.360 nan 0.000 0.457 76 N N 2.126 120.847 118.700 0.035 0.000 2.688 76 N HA -0.198 4.549 4.740 0.012 0.000 0.261 76 N C -0.563 174.969 175.510 0.036 0.000 1.116 76 N CA 0.923 53.993 53.050 0.033 0.000 0.689 76 N CB -0.779 37.723 38.487 0.024 0.000 0.882 76 N HN 0.529 nan 8.380 nan 0.000 0.554 77 K N 0.444 120.871 120.400 0.045 0.000 2.706 77 K HA 0.545 4.872 4.320 0.012 0.000 0.203 77 K C 0.668 177.298 176.600 0.051 0.000 1.102 77 K CA 0.213 56.528 56.287 0.046 0.000 1.058 77 K CB 0.126 32.656 32.500 0.050 0.000 0.779 77 K HN 0.433 nan 8.250 nan 0.000 0.483 78 A N 0.191 123.042 122.820 0.051 0.000 2.624 78 A HA -0.129 4.198 4.320 0.012 0.000 0.302 78 A C 0.511 178.131 177.584 0.060 0.000 1.504 78 A CA 1.060 53.128 52.037 0.051 0.000 0.804 78 A CB -1.862 17.161 19.000 0.039 0.000 1.020 78 A HN 0.855 nan 8.150 nan 0.000 0.444 79 G N -2.513 106.334 108.800 0.078 0.000 2.673 79 G HA2 0.690 4.657 3.960 0.012 0.000 0.292 79 G HA3 0.690 4.657 3.960 0.012 0.000 0.292 79 G C -0.738 174.242 174.900 0.133 0.000 1.450 79 G CA 0.246 45.404 45.100 0.096 0.000 0.837 79 G HN 1.757 nan 8.290 nan 0.000 0.505 80 V N 0.095 120.114 119.914 0.176 0.000 2.340 80 V HA 0.545 4.672 4.120 0.012 0.000 0.277 80 V C 0.093 176.389 176.094 0.336 0.000 1.017 80 V CA -1.308 61.128 62.300 0.227 0.000 0.820 80 V CB 0.610 32.580 31.823 0.245 0.000 1.028 80 V HN 0.909 nan 8.190 nan 0.000 0.436 81 N N 3.123 121.969 118.700 0.243 0.000 2.317 81 N HA 0.096 4.843 4.740 0.012 0.000 0.245 81 N C 0.820 176.280 175.510 -0.083 0.000 1.294 81 N CA -0.283 52.885 53.050 0.198 0.000 0.924 81 N CB 0.940 39.491 38.487 0.107 0.000 1.186 81 N HN 0.530 nan 8.380 nan 0.000 0.495 82 F N 0.661 120.112 119.950 -0.832 0.000 2.202 82 F HA -0.172 4.362 4.527 0.011 0.000 0.301 82 F C 2.640 178.273 175.800 -0.279 0.000 1.082 82 F CA 1.495 58.952 58.000 -0.904 0.000 1.313 82 F CB -0.485 37.936 39.000 -0.964 0.000 1.024 82 F HN 0.573 nan 8.300 nan 0.000 0.495 83 S N -0.408 115.117 115.700 -0.292 0.000 2.419 83 S HA -0.165 4.311 4.470 0.012 0.000 0.233 83 S C 1.776 176.250 174.600 -0.210 0.000 1.016 83 S CA 1.669 59.714 58.200 -0.258 0.000 0.974 83 S CB -0.295 62.847 63.200 -0.095 0.000 0.786 83 S HN 0.666 nan 8.310 nan 0.000 0.492 84 E N -1.156 118.972 120.200 -0.121 0.000 2.389 84 E HA 0.102 4.459 4.350 0.012 0.000 0.199 84 E C 1.301 177.821 176.600 -0.133 0.000 0.978 84 E CA 0.053 56.412 56.400 -0.068 0.000 0.912 84 E CB -0.125 29.621 29.700 0.077 0.000 0.907 84 E HN 0.588 nan 8.360 nan 0.000 0.494 85 F N 2.682 122.536 119.950 -0.161 0.000 2.661 85 F HA -0.097 4.437 4.527 0.011 0.000 0.298 85 F C 2.228 177.944 175.800 -0.139 0.000 1.137 85 F CA 1.535 59.502 58.000 -0.054 0.000 1.454 85 F CB -0.124 39.013 39.000 0.228 0.000 1.103 85 F HN -0.072 nan 8.300 nan 0.000 0.577 86 T N -2.504 111.837 114.554 -0.355 0.000 2.788 86 T HA -0.089 4.268 4.350 0.012 0.000 0.268 86 T C 2.271 176.780 174.700 -0.318 0.000 1.044 86 T CA 1.246 63.119 62.100 -0.377 0.000 1.139 86 T CB -1.304 67.319 68.868 -0.408 0.000 0.867 86 T HN 0.294 nan 8.240 nan 0.000 0.454 87 G N 0.463 108.963 108.800 -0.500 0.000 2.453 87 G HA2 0.062 4.028 3.960 0.012 0.000 0.215 87 G HA3 0.062 4.028 3.960 0.012 0.000 0.215 87 G C 1.535 175.801 174.900 -1.058 0.000 1.147 87 G CA 0.520 45.055 45.100 -0.942 0.000 0.802 87 G HN 0.490 nan 8.290 nan 0.000 0.535 88 V N -0.792 118.680 119.914 -0.737 0.000 3.129 88 V HA 0.029 4.156 4.120 0.012 0.000 0.259 88 V C 1.950 177.900 176.094 -0.240 0.000 1.116 88 V CA 0.636 62.733 62.300 -0.337 0.000 1.127 88 V CB -0.255 31.534 31.823 -0.056 0.000 0.742 88 V HN 0.599 nan 8.190 nan 0.000 0.474 89 W N 1.161 122.050 121.300 -0.686 0.000 2.770 89 W HA 0.026 4.692 4.660 0.010 0.000 0.256 89 W C 2.150 178.523 176.519 -0.245 0.000 1.291 89 W CA 0.969 57.965 57.345 -0.583 0.000 1.396 89 W CB 0.262 29.225 29.460 -0.829 0.000 1.114 89 W HN 0.053 nan 8.180 nan 0.000 0.637 90 K N -0.881 119.417 120.400 -0.169 0.000 2.067 90 K HA -0.146 4.180 4.320 0.012 0.000 0.203 90 K C 1.957 178.527 176.600 -0.050 0.000 1.048 90 K CA 1.516 57.719 56.287 -0.139 0.000 0.954 90 K CB -1.252 31.230 32.500 -0.030 0.000 0.737 90 K HN 0.168 nan 8.250 nan 0.000 0.444 91 Y N 0.303 120.585 120.300 -0.030 0.000 2.224 91 Y HA -0.090 4.467 4.550 0.012 0.000 0.289 91 Y C 1.621 177.645 175.900 0.206 0.000 1.146 91 Y CA 1.349 59.537 58.100 0.147 0.000 1.182 91 Y CB -0.054 38.597 38.460 0.319 0.000 0.983 91 Y HN 0.014 nan 8.280 nan 0.000 0.524 92 I N -0.800 119.864 120.570 0.157 0.000 2.286 92 I HA -0.261 3.916 4.170 0.012 0.000 0.245 92 I C 2.214 178.342 176.117 0.017 0.000 1.104 92 I CA 1.926 63.322 61.300 0.160 0.000 1.397 92 I CB -0.607 37.449 38.000 0.094 0.000 1.072 92 I HN 0.105 nan 8.210 nan 0.000 0.417 93 T N -0.469 113.925 114.554 -0.267 0.000 2.985 93 T HA -0.075 4.282 4.350 0.012 0.000 0.266 93 T C 1.412 175.968 174.700 -0.240 0.000 1.076 93 T CA 0.962 62.839 62.100 -0.371 0.000 1.135 93 T CB -0.216 68.182 68.868 -0.782 0.000 0.890 93 T HN 0.248 nan 8.240 nan 0.000 0.480 94 D N 0.594 120.864 120.400 -0.217 0.000 2.103 94 D HA -0.037 4.610 4.640 0.012 0.000 0.199 94 D C 1.697 177.875 176.300 -0.203 0.000 0.978 94 D CA 0.865 54.716 54.000 -0.249 0.000 0.829 94 D CB -0.340 40.257 40.800 -0.339 0.000 0.981 94 D HN 0.524 nan 8.370 nan 0.000 0.464 95 W N 1.144 122.400 121.300 -0.074 0.000 2.381 95 W HA -0.137 4.529 4.660 0.010 0.000 0.301 95 W C 2.674 179.202 176.519 0.016 0.000 1.205 95 W CA 0.410 57.799 57.345 0.072 0.000 1.285 95 W CB -0.172 29.406 29.460 0.196 0.000 1.133 95 W HN 0.015 nan 8.180 nan 0.000 0.521 96 Q N 0.771 120.617 119.800 0.076 0.000 2.135 96 Q HA -0.218 4.129 4.340 0.012 0.000 0.204 96 Q C 1.812 177.719 176.000 -0.155 0.000 0.981 96 Q CA 2.037 57.657 55.803 -0.304 0.000 0.856 96 Q CB -0.328 28.238 28.738 -0.287 0.000 0.902 96 Q HN 0.281 nan 8.270 nan 0.000 0.425 97 N N -0.784 117.860 118.700 -0.093 0.000 2.092 97 N HA -0.123 4.624 4.740 0.012 0.000 0.189 97 N C 1.871 177.352 175.510 -0.050 0.000 1.040 97 N CA 1.551 54.548 53.050 -0.088 0.000 0.845 97 N CB -0.635 37.786 38.487 -0.109 0.000 1.017 97 N HN 0.102 nan 8.380 nan 0.000 0.426 98 V N 1.939 121.858 119.914 0.009 0.000 2.277 98 V HA -0.276 3.851 4.120 0.012 0.000 0.253 98 V C 2.150 178.348 176.094 0.174 0.000 1.067 98 V CA 1.864 64.230 62.300 0.111 0.000 1.047 98 V CB -0.797 31.163 31.823 0.229 0.000 0.649 98 V HN 0.191 nan 8.190 nan 0.000 0.447 99 F N 0.879 120.833 119.950 0.006 0.000 2.113 99 F HA -0.156 4.377 4.527 0.009 0.000 0.297 99 F C 2.653 178.365 175.800 -0.147 0.000 1.103 99 F CA 2.116 60.002 58.000 -0.191 0.000 1.248 99 F CB -0.317 38.499 39.000 -0.308 0.000 0.999 99 F HN -0.100 nan 8.300 nan 0.000 0.475 100 R N -0.250 120.262 120.500 0.020 0.000 2.200 100 R HA -0.136 4.211 4.340 0.012 0.000 0.234 100 R C 1.425 177.614 176.300 -0.185 0.000 1.127 100 R CA 1.840 57.895 56.100 -0.074 0.000 0.989 100 R CB -0.433 29.834 30.300 -0.056 0.000 0.869 100 R HN 0.374 nan 8.270 nan 0.000 0.459 101 T N -1.485 112.927 114.554 -0.237 0.000 3.051 101 T HA 0.016 4.373 4.350 0.012 0.000 0.255 101 T C 1.079 175.500 174.700 -0.466 0.000 1.085 101 T CA 0.589 62.477 62.100 -0.354 0.000 1.109 101 T CB -0.073 68.524 68.868 -0.452 0.000 0.921 101 T HN 0.294 nan 8.240 nan 0.000 0.488 102 Y N 1.280 121.481 120.300 -0.164 0.000 2.436 102 Y HA 0.210 4.768 4.550 0.012 0.000 0.288 102 Y C 1.087 176.875 175.900 -0.186 0.000 1.112 102 Y CA -0.629 57.393 58.100 -0.131 0.000 1.220 102 Y CB 0.029 38.451 38.460 -0.063 0.000 1.073 102 Y HN 0.071 nan 8.280 nan 0.000 0.552 103 D N 1.038 121.308 120.400 -0.216 0.000 2.661 103 D HA -0.098 4.549 4.640 0.012 0.000 0.244 103 D C 1.025 177.262 176.300 -0.104 0.000 1.196 103 D CA 0.381 54.251 54.000 -0.218 0.000 0.881 103 D CB 0.624 41.228 40.800 -0.328 0.000 1.141 103 D HN 0.073 nan 8.370 nan 0.000 0.530 104 R N 2.965 123.437 120.500 -0.047 0.000 2.064 104 R HA -0.032 4.315 4.340 0.012 0.000 0.221 104 R C 1.104 177.389 176.300 -0.025 0.000 1.136 104 R CA 1.111 57.196 56.100 -0.025 0.000 0.980 104 R CB -0.463 29.839 30.300 0.003 0.000 0.876 104 R HN 0.576 nan 8.270 nan 0.000 0.437 105 D N 0.006 120.395 120.400 -0.017 0.000 2.340 105 D HA -0.019 4.628 4.640 0.012 0.000 0.220 105 D C -0.405 175.892 176.300 -0.006 0.000 1.039 105 D CA -0.193 53.803 54.000 -0.007 0.000 0.866 105 D CB -0.293 40.508 40.800 0.002 0.000 0.913 105 D HN -0.025 nan 8.370 nan 0.000 0.523 106 N N -0.127 118.563 118.700 -0.018 0.000 2.780 106 N HA -0.166 4.581 4.740 0.012 0.000 0.247 106 N C 0.123 175.644 175.510 0.018 0.000 1.076 106 N CA 1.000 54.045 53.050 -0.008 0.000 0.688 106 N CB -2.129 36.355 38.487 -0.005 0.000 0.957 106 N HN 0.470 nan 8.380 nan 0.000 0.551 107 S N -2.086 113.630 115.700 0.027 0.000 2.593 107 S HA 0.426 4.903 4.470 0.012 0.000 0.236 107 S C 1.398 176.061 174.600 0.104 0.000 0.991 107 S CA 0.653 58.889 58.200 0.060 0.000 0.963 107 S CB 0.605 63.838 63.200 0.055 0.000 0.865 107 S HN 1.102 nan 8.310 nan 0.000 0.488 108 G N 1.766 110.641 108.800 0.124 0.000 2.212 108 G HA2 -0.239 3.728 3.960 0.012 0.000 0.267 108 G HA3 -0.239 3.728 3.960 0.012 0.000 0.267 108 G C -0.026 175.102 174.900 0.380 0.000 1.002 108 G CA 0.995 46.242 45.100 0.245 0.000 0.729 108 G HN 0.534 nan 8.290 nan 0.000 0.517 109 M N -0.116 119.663 119.600 0.299 0.000 2.183 109 M HA 0.394 4.881 4.480 0.012 0.000 0.277 109 M C -0.096 176.319 176.300 0.191 0.000 0.995 109 M CA -0.706 54.799 55.300 0.342 0.000 0.969 109 M CB 1.837 34.558 32.600 0.202 0.000 1.659 109 M HN 0.037 nan 8.290 nan 0.000 0.462 110 I N 4.113 124.816 120.570 0.223 0.000 2.421 110 I HA -0.039 4.138 4.170 0.012 0.000 0.291 110 I C 0.639 176.837 176.117 0.135 0.000 1.089 110 I CA -0.023 61.311 61.300 0.056 0.000 1.354 110 I CB 0.434 38.455 38.000 0.036 0.000 1.413 110 I HN 0.656 nan 8.210 nan 0.000 0.513 111 D N 6.550 126.994 120.400 0.075 0.000 2.348 111 D HA 0.008 4.655 4.640 0.012 0.000 0.272 111 D C 1.123 177.460 176.300 0.062 0.000 1.237 111 D CA -0.291 53.749 54.000 0.067 0.000 1.042 111 D CB 0.546 41.372 40.800 0.042 0.000 1.117 111 D HN 0.240 nan 8.370 nan 0.000 0.548 112 K N -0.704 119.719 120.400 0.038 0.000 2.076 112 K HA -0.067 4.260 4.320 0.012 0.000 0.204 112 K C 1.483 178.077 176.600 -0.009 0.000 1.051 112 K CA 0.662 56.964 56.287 0.026 0.000 0.949 112 K CB -0.276 32.235 32.500 0.018 0.000 0.726 112 K HN 0.363 nan 8.250 nan 0.000 0.443 113 N N 1.192 119.882 118.700 -0.017 0.000 2.270 113 N HA -0.105 4.642 4.740 0.012 0.000 0.181 113 N C 1.462 176.957 175.510 -0.024 0.000 1.016 113 N CA 0.747 53.772 53.050 -0.043 0.000 0.870 113 N CB 0.085 38.557 38.487 -0.026 0.000 0.979 113 N HN 0.293 nan 8.380 nan 0.000 0.431 114 E N 1.530 121.737 120.200 0.011 0.000 2.070 114 E HA -0.201 4.156 4.350 0.012 0.000 0.197 114 E C 2.148 178.758 176.600 0.016 0.000 1.004 114 E CA 0.648 57.071 56.400 0.039 0.000 0.805 114 E CB -0.675 29.046 29.700 0.034 0.000 0.744 114 E HN 0.261 nan 8.360 nan 0.000 0.451 115 L N 1.677 122.931 121.223 0.052 0.000 2.081 115 L HA -0.184 4.163 4.340 0.012 0.000 0.212 115 L C 2.294 179.167 176.870 0.005 0.000 1.080 115 L CA 1.900 56.785 54.840 0.074 0.000 0.754 115 L CB -0.268 41.845 42.059 0.091 0.000 0.893 115 L HN -0.041 nan 8.230 nan 0.000 0.433 116 K N -1.082 119.261 120.400 -0.095 0.000 2.103 116 K HA -0.191 4.136 4.320 0.012 0.000 0.207 116 K C 2.057 178.601 176.600 -0.093 0.000 1.048 116 K CA 1.578 57.732 56.287 -0.222 0.000 0.930 116 K CB 0.017 32.313 32.500 -0.340 0.000 0.716 116 K HN 0.480 nan 8.250 nan 0.000 0.444 117 Q N -0.351 119.371 119.800 -0.130 0.000 2.096 117 Q HA -0.007 4.340 4.340 0.012 0.000 0.197 117 Q C 2.064 177.681 176.000 -0.638 0.000 0.964 117 Q CA 1.138 56.835 55.803 -0.176 0.000 0.838 117 Q CB -0.518 28.240 28.738 0.032 0.000 0.906 117 Q HN 0.262 nan 8.270 nan 0.000 0.444 118 A N 1.662 123.859 122.820 -1.040 0.000 1.852 118 A HA -0.202 4.125 4.320 0.012 0.000 0.217 118 A C 2.239 179.887 177.584 0.106 0.000 1.215 118 A CA 1.791 53.340 52.037 -0.813 0.000 0.641 118 A CB -1.090 17.899 19.000 -0.019 0.000 0.838 118 A HN 0.343 nan 8.150 nan 0.000 0.450 119 L N -0.146 121.148 121.223 0.118 0.000 2.265 119 L HA -0.136 4.211 4.340 0.012 0.000 0.215 119 L C 2.671 179.868 176.870 0.545 0.000 1.117 119 L CA 1.082 56.115 54.840 0.321 0.000 0.782 119 L CB -0.348 41.731 42.059 0.034 0.000 0.914 119 L HN 0.330 nan 8.230 nan 0.000 0.441 120 S N 0.066 115.957 115.700 0.319 0.000 2.419 120 S HA -0.104 4.373 4.470 0.012 0.000 0.233 120 S C 1.732 176.483 174.600 0.252 0.000 1.016 120 S CA 1.183 59.540 58.200 0.261 0.000 0.974 120 S CB -0.312 62.983 63.200 0.158 0.000 0.786 120 S HN 0.606 nan 8.310 nan 0.000 0.492 121 G N -0.871 108.103 108.800 0.290 0.000 3.379 121 G HA2 0.281 4.248 3.960 0.012 0.000 0.253 121 G HA3 0.281 4.248 3.960 0.012 0.000 0.253 121 G C 0.143 174.995 174.900 -0.080 0.000 1.262 121 G CA -0.171 44.995 45.100 0.110 0.000 0.959 121 G HN 0.440 nan 8.290 nan 0.000 0.524 122 F N -0.604 119.388 119.950 0.070 0.000 2.775 122 F HA 0.335 4.868 4.527 0.011 0.000 0.313 122 F C 1.671 177.248 175.800 -0.371 0.000 1.121 122 F CA -0.131 57.812 58.000 -0.096 0.000 1.206 122 F CB 1.089 40.119 39.000 0.051 0.000 1.052 122 F HN 0.192 nan 8.300 nan 0.000 0.524 123 G N -0.250 108.528 108.800 -0.037 0.000 2.184 123 G HA2 -0.344 3.623 3.960 0.012 0.000 0.264 123 G HA3 -0.344 3.623 3.960 0.012 0.000 0.264 123 G C 0.110 175.010 174.900 -0.000 0.000 0.975 123 G CA -0.295 44.768 45.100 -0.061 0.000 0.642 123 G HN 0.398 nan 8.290 nan 0.000 0.536 124 Y N -0.408 119.992 120.300 0.166 0.000 2.359 124 Y HA 0.536 5.093 4.550 0.011 0.000 0.330 124 Y C 1.394 177.360 175.900 0.109 0.000 1.143 124 Y CA -0.440 57.738 58.100 0.130 0.000 1.318 124 Y CB 0.894 39.435 38.460 0.135 0.000 1.234 124 Y HN 0.006 nan 8.280 nan 0.000 0.522 125 R N 2.772 123.442 120.500 0.283 0.000 2.834 125 R HA 0.303 4.650 4.340 0.012 0.000 0.362 125 R C -1.534 174.842 176.300 0.127 0.000 1.147 125 R CA -0.333 55.870 56.100 0.172 0.000 1.125 125 R CB -0.321 30.052 30.300 0.122 0.000 1.361 125 R HN 0.512 nan 8.270 nan 0.000 0.598 126 L N -0.226 121.086 121.223 0.148 0.000 2.456 126 L HA 0.436 4.783 4.340 0.012 0.000 0.257 126 L C 0.719 177.720 176.870 0.219 0.000 1.162 126 L CA 0.111 55.002 54.840 0.085 0.000 0.808 126 L CB 1.124 43.135 42.059 -0.079 0.000 1.136 126 L HN 0.274 nan 8.230 nan 0.000 0.466 127 S N -1.093 114.714 115.700 0.179 0.000 2.617 127 S HA 0.318 4.795 4.470 0.012 0.000 0.283 127 S C 0.414 175.239 174.600 0.375 0.000 1.189 127 S CA -0.721 57.603 58.200 0.206 0.000 1.036 127 S CB 1.173 64.440 63.200 0.111 0.000 1.014 127 S HN 0.560 nan 8.310 nan 0.000 0.522 128 D N 1.214 121.750 120.400 0.226 0.000 2.106 128 D HA -0.150 4.497 4.640 0.012 0.000 0.191 128 D C 1.930 178.361 176.300 0.217 0.000 0.997 128 D CA 1.446 55.548 54.000 0.171 0.000 0.834 128 D CB -0.356 40.459 40.800 0.026 0.000 0.956 128 D HN 0.583 nan 8.370 nan 0.000 0.448 129 Q N -0.791 119.102 119.800 0.155 0.000 2.197 129 Q HA -0.197 4.150 4.340 0.012 0.000 0.211 129 Q C 2.104 178.204 176.000 0.166 0.000 0.993 129 Q CA 0.949 56.829 55.803 0.129 0.000 0.883 129 Q CB -0.429 28.372 28.738 0.105 0.000 0.916 129 Q HN 0.346 nan 8.270 nan 0.000 0.418 130 F N 0.324 120.292 119.950 0.029 0.000 2.163 130 F HA -0.108 4.426 4.527 0.012 0.000 0.297 130 F C 1.794 177.539 175.800 -0.091 0.000 1.094 130 F CA 1.261 59.222 58.000 -0.066 0.000 1.290 130 F CB -0.383 38.531 39.000 -0.145 0.000 1.017 130 F HN 0.208 nan 8.300 nan 0.000 0.483 131 H N -0.472 118.580 119.070 -0.029 0.000 2.561 131 H HA -0.110 4.453 4.556 0.011 0.000 0.289 131 H C 1.175 176.426 175.328 -0.128 0.000 1.054 131 H CA 1.398 57.378 56.048 -0.112 0.000 1.210 131 H CB -0.414 29.316 29.762 -0.052 0.000 1.353 131 H HN 0.329 nan 8.280 nan 0.000 0.601 132 D N -0.553 119.822 120.400 -0.040 0.000 2.414 132 D HA 0.062 4.709 4.640 0.012 0.000 0.237 132 D C 1.428 177.641 176.300 -0.146 0.000 0.975 132 D CA 0.428 54.392 54.000 -0.060 0.000 0.917 132 D CB 0.118 40.903 40.800 -0.024 0.000 1.061 132 D HN 0.288 nan 8.370 nan 0.000 0.480 133 I N 0.830 121.257 120.570 -0.240 0.000 3.605 133 I HA -0.005 4.172 4.170 0.012 0.000 0.301 133 I C 1.455 177.312 176.117 -0.433 0.000 1.267 133 I CA 0.266 61.382 61.300 -0.306 0.000 1.236 133 I CB 0.043 37.882 38.000 -0.268 0.000 1.010 133 I HN 0.020 nan 8.210 nan 0.000 0.491 134 L N -0.025 120.961 121.223 -0.395 0.000 2.296 134 L HA 0.053 4.400 4.340 0.012 0.000 0.193 134 L C 2.311 179.186 176.870 0.009 0.000 1.123 134 L CA 0.428 55.159 54.840 -0.181 0.000 0.805 134 L CB -0.010 41.863 42.059 -0.310 0.000 1.004 134 L HN 0.020 nan 8.230 nan 0.000 0.478 135 I N 0.337 120.885 120.570 -0.036 0.000 2.185 135 I HA -0.382 3.795 4.170 0.012 0.000 0.246 135 I C 2.602 178.711 176.117 -0.013 0.000 1.088 135 I CA 1.659 62.964 61.300 0.009 0.000 1.347 135 I CB -1.082 36.922 38.000 0.008 0.000 1.041 135 I HN 0.343 nan 8.210 nan 0.000 0.415 136 R N 0.407 120.864 120.500 -0.072 0.000 2.148 136 R HA -0.186 4.161 4.340 0.012 0.000 0.227 136 R C 2.206 178.412 176.300 -0.157 0.000 1.103 136 R CA 1.213 57.256 56.100 -0.094 0.000 0.983 136 R CB -0.016 30.221 30.300 -0.104 0.000 0.874 136 R HN 0.131 nan 8.270 nan 0.000 0.451 137 K N -0.766 119.479 120.400 -0.258 0.000 2.044 137 K HA -0.026 4.301 4.320 0.012 0.000 0.204 137 K C 0.990 177.253 176.600 -0.563 0.000 1.049 137 K CA 1.489 57.450 56.287 -0.544 0.000 0.945 137 K CB 0.084 32.000 32.500 -0.973 0.000 0.724 137 K HN 0.089 nan 8.250 nan 0.000 0.440 138 F N 0.324 120.195 119.950 -0.132 0.000 2.731 138 F HA 0.186 4.720 4.527 0.011 0.000 0.298 138 F C 0.335 176.074 175.800 -0.101 0.000 1.106 138 F CA -0.621 57.304 58.000 -0.125 0.000 1.329 138 F CB -0.013 38.888 39.000 -0.165 0.000 1.100 138 F HN -0.049 nan 8.300 nan 0.000 0.592 139 D N 1.483 121.929 120.400 0.076 0.000 2.346 139 D HA 0.024 4.671 4.640 0.012 0.000 0.260 139 D C 1.120 177.417 176.300 -0.005 0.000 1.252 139 D CA 0.168 54.188 54.000 0.033 0.000 0.895 139 D CB 0.924 41.745 40.800 0.036 0.000 1.097 139 D HN 0.091 nan 8.370 nan 0.000 0.489 140 R N 2.010 122.503 120.500 -0.011 0.000 2.153 140 R HA -0.010 4.337 4.340 0.012 0.000 0.218 140 R C 2.058 178.349 176.300 -0.015 0.000 1.072 140 R CA 0.515 56.602 56.100 -0.023 0.000 0.990 140 R CB -0.037 30.248 30.300 -0.025 0.000 0.889 140 R HN 0.476 nan 8.270 nan 0.000 0.452 141 Q N 0.180 119.978 119.800 -0.003 0.000 2.344 141 Q HA -0.130 4.217 4.340 0.012 0.000 0.212 141 Q C 0.754 176.755 176.000 0.001 0.000 0.991 141 Q CA 1.537 57.344 55.803 0.006 0.000 0.897 141 Q CB -0.520 28.231 28.738 0.021 0.000 0.915 141 Q HN 0.539 nan 8.270 nan 0.000 0.438 142 G N 1.284 110.079 108.800 -0.008 0.000 2.386 142 G HA2 -0.290 3.677 3.960 0.012 0.000 0.295 142 G HA3 -0.290 3.677 3.960 0.012 0.000 0.295 142 G C 0.475 175.372 174.900 -0.005 0.000 0.979 142 G CA 0.726 45.818 45.100 -0.013 0.000 1.193 142 G HN 0.222 nan 8.290 nan 0.000 0.508 143 R N -1.159 119.343 120.500 0.003 0.000 2.532 143 R HA 0.253 4.599 4.340 0.012 0.000 0.312 143 R C 1.704 178.013 176.300 0.015 0.000 0.923 143 R CA 0.870 56.976 56.100 0.010 0.000 1.115 143 R CB 0.297 30.608 30.300 0.018 0.000 1.703 143 R HN 1.515 nan 8.270 nan 0.000 0.498 144 G N 1.449 110.258 108.800 0.014 0.000 2.175 144 G HA2 -0.268 3.699 3.960 0.012 0.000 0.244 144 G HA3 -0.268 3.699 3.960 0.012 0.000 0.244 144 G C 0.069 174.990 174.900 0.036 0.000 0.982 144 G CA 0.054 45.164 45.100 0.018 0.000 0.641 144 G HN 0.262 nan 8.290 nan 0.000 0.527 145 Q N -0.247 119.584 119.800 0.051 0.000 2.309 145 Q HA 0.690 5.037 4.340 0.012 0.000 0.264 145 Q C -0.196 175.868 176.000 0.105 0.000 1.008 145 Q CA -0.743 55.109 55.803 0.081 0.000 0.853 145 Q CB 2.259 31.049 28.738 0.088 0.000 1.314 145 Q HN 0.379 nan 8.270 nan 0.000 0.448 146 I N 1.578 122.242 120.570 0.156 0.000 2.353 146 I HA 0.362 4.539 4.170 0.012 0.000 0.293 146 I C 0.093 176.386 176.117 0.293 0.000 0.992 146 I CA -0.367 61.053 61.300 0.201 0.000 1.268 146 I CB 1.472 39.605 38.000 0.221 0.000 1.387 146 I HN 0.677 nan 8.210 nan 0.000 0.478 147 A N 5.250 128.178 122.820 0.180 0.000 2.240 147 A HA 0.240 4.566 4.320 0.012 0.000 0.292 147 A C 0.496 178.053 177.584 -0.045 0.000 1.121 147 A CA -0.279 51.822 52.037 0.107 0.000 0.851 147 A CB 0.161 19.150 19.000 -0.019 0.000 1.167 147 A HN 0.741 nan 8.150 nan 0.000 0.503 148 F N 0.782 120.338 119.950 -0.656 0.000 2.234 148 F HA -0.141 4.394 4.527 0.013 0.000 0.299 148 F C 1.838 177.334 175.800 -0.506 0.000 1.087 148 F CA 2.268 59.649 58.000 -1.033 0.000 1.340 148 F CB -0.122 38.134 39.000 -1.241 0.000 1.031 148 F HN 0.649 nan 8.300 nan 0.000 0.500 149 D N -0.332 119.560 120.400 -0.847 0.000 2.120 149 D HA -0.177 4.470 4.640 0.012 0.000 0.202 149 D C 1.381 177.410 176.300 -0.450 0.000 0.972 149 D CA 1.407 54.827 54.000 -0.966 0.000 0.837 149 D CB -1.322 38.585 40.800 -1.488 0.000 0.989 149 D HN 0.313 nan 8.370 nan 0.000 0.469 150 D N -0.429 119.808 120.400 -0.273 0.000 2.357 150 D HA -0.099 4.548 4.640 0.012 0.000 0.216 150 D C 1.429 177.665 176.300 -0.107 0.000 0.973 150 D CA 0.484 54.418 54.000 -0.110 0.000 0.912 150 D CB -0.373 40.412 40.800 -0.024 0.000 0.900 150 D HN 0.211 nan 8.370 nan 0.000 0.501 151 F N 0.886 120.666 119.950 -0.283 0.000 2.074 151 F HA -0.084 4.450 4.527 0.013 0.000 0.290 151 F C 1.934 177.440 175.800 -0.489 0.000 1.118 151 F CA 0.866 58.700 58.000 -0.277 0.000 1.199 151 F CB 0.049 38.987 39.000 -0.104 0.000 1.012 151 F HN -0.161 nan 8.300 nan 0.000 0.472 152 I N 0.417 120.758 120.570 -0.381 0.000 2.163 152 I HA -0.283 3.894 4.170 0.012 0.000 0.243 152 I C 2.320 178.166 176.117 -0.453 0.000 1.085 152 I CA 1.218 62.125 61.300 -0.656 0.000 1.347 152 I CB -1.868 35.770 38.000 -0.604 0.000 1.044 152 I HN 0.287 nan 8.210 nan 0.000 0.408 153 Q N 0.862 120.468 119.800 -0.324 0.000 2.181 153 Q HA -0.115 4.232 4.340 0.012 0.000 0.205 153 Q C 2.345 178.015 176.000 -0.551 0.000 0.980 153 Q CA 1.718 57.373 55.803 -0.248 0.000 0.862 153 Q CB -0.745 27.948 28.738 -0.076 0.000 0.905 153 Q HN 0.625 nan 8.270 nan 0.000 0.429 154 G N -0.766 107.471 108.800 -0.939 0.000 2.448 154 G HA2 -0.177 3.790 3.960 0.012 0.000 0.218 154 G HA3 -0.177 3.790 3.960 0.012 0.000 0.218 154 G C 1.565 175.743 174.900 -1.203 0.000 1.135 154 G CA 0.928 44.891 45.100 -1.895 0.000 0.784 154 G HN 0.404 nan 8.290 nan 0.000 0.543 155 C N 0.484 119.297 119.300 -0.811 0.000 2.631 155 C HA 0.213 4.680 4.460 0.012 0.000 0.283 155 C C 2.615 177.467 174.990 -0.231 0.000 1.295 155 C CA -0.174 58.528 59.018 -0.527 0.000 1.697 155 C CB -0.937 26.525 27.740 -0.464 0.000 2.128 155 C HN 0.314 nan 8.230 nan 0.000 0.503 156 I N 1.720 122.223 120.570 -0.112 0.000 2.121 156 I HA -0.228 3.949 4.170 0.012 0.000 0.243 156 I C 2.487 178.606 176.117 0.003 0.000 1.047 156 I CA 1.872 63.194 61.300 0.038 0.000 1.308 156 I CB -1.467 36.576 38.000 0.071 0.000 1.015 156 I HN 0.184 nan 8.210 nan 0.000 0.410 157 V N 0.376 120.245 119.914 -0.075 0.000 2.343 157 V HA -0.259 3.868 4.120 0.012 0.000 0.247 157 V C 2.480 178.582 176.094 0.013 0.000 1.051 157 V CA 1.478 63.778 62.300 0.000 0.000 1.036 157 V CB -0.574 31.303 31.823 0.090 0.000 0.654 157 V HN 0.307 nan 8.190 nan 0.000 0.451 158 L N 0.022 121.198 121.223 -0.079 0.000 1.976 158 L HA -0.201 4.146 4.340 0.012 0.000 0.209 158 L C 2.628 179.555 176.870 0.095 0.000 1.071 158 L CA 2.248 57.069 54.840 -0.031 0.000 0.746 158 L CB -0.880 41.054 42.059 -0.209 0.000 0.890 158 L HN 0.365 nan 8.230 nan 0.000 0.432 159 Q N 0.053 119.942 119.800 0.149 0.000 2.118 159 Q HA -0.334 4.013 4.340 0.012 0.000 0.211 159 Q C 2.465 178.562 176.000 0.161 0.000 0.998 159 Q CA 2.537 58.475 55.803 0.226 0.000 0.872 159 Q CB -0.353 28.526 28.738 0.234 0.000 0.925 159 Q HN 0.553 nan 8.270 nan 0.000 0.414 160 R N -0.439 120.133 120.500 0.119 0.000 2.115 160 R HA -0.007 4.340 4.340 0.012 0.000 0.226 160 R C 2.535 178.901 176.300 0.111 0.000 1.100 160 R CA 0.917 57.079 56.100 0.104 0.000 0.980 160 R CB -0.029 30.320 30.300 0.081 0.000 0.875 160 R HN 0.321 nan 8.270 nan 0.000 0.445 161 L N -0.535 120.753 121.223 0.108 0.000 2.270 161 L HA -0.020 4.327 4.340 0.012 0.000 0.210 161 L C 2.082 179.035 176.870 0.139 0.000 1.104 161 L CA 0.889 55.794 54.840 0.108 0.000 0.804 161 L CB -0.146 41.963 42.059 0.083 0.000 0.937 161 L HN 0.207 nan 8.230 nan 0.000 0.450 162 T N -1.035 113.612 114.554 0.155 0.000 2.674 162 T HA -0.199 4.158 4.350 0.012 0.000 0.265 162 T C 1.460 176.297 174.700 0.228 0.000 1.039 162 T CA 1.466 63.687 62.100 0.202 0.000 1.150 162 T CB -0.258 68.757 68.868 0.246 0.000 0.864 162 T HN 0.314 nan 8.240 nan 0.000 0.427 163 D N 1.091 121.595 120.400 0.174 0.000 2.133 163 D HA -0.090 4.557 4.640 0.012 0.000 0.195 163 D C 2.053 178.446 176.300 0.156 0.000 0.997 163 D CA 0.990 55.076 54.000 0.143 0.000 0.840 163 D CB -0.131 40.734 40.800 0.109 0.000 0.947 163 D HN 0.264 nan 8.370 nan 0.000 0.452 164 I N 0.468 121.143 120.570 0.174 0.000 2.614 164 I HA -0.178 3.999 4.170 0.012 0.000 0.258 164 I C 2.187 178.476 176.117 0.285 0.000 1.189 164 I CA 0.457 61.876 61.300 0.199 0.000 1.462 164 I CB -1.067 37.037 38.000 0.173 0.000 1.092 164 I HN -0.082 nan 8.210 nan 0.000 0.442 165 F N 3.026 123.034 119.950 0.096 0.000 2.084 165 F HA -0.165 4.369 4.527 0.012 0.000 0.296 165 F C 2.609 178.473 175.800 0.108 0.000 1.111 165 F CA 1.444 59.495 58.000 0.086 0.000 1.224 165 F CB -0.355 38.666 39.000 0.035 0.000 0.991 165 F HN -0.034 nan 8.300 nan 0.000 0.471 166 R N 0.357 120.885 120.500 0.047 0.000 2.196 166 R HA -0.292 4.055 4.340 0.012 0.000 0.244 166 R C 2.363 178.611 176.300 -0.087 0.000 1.121 166 R CA 2.044 58.107 56.100 -0.062 0.000 0.930 166 R CB -1.550 28.772 30.300 0.036 0.000 0.890 166 R HN 0.298 nan 8.270 nan 0.000 0.435 167 R N 0.303 120.798 120.500 -0.010 0.000 2.120 167 R HA -0.150 4.197 4.340 0.012 0.000 0.234 167 R C 2.133 178.374 176.300 -0.097 0.000 1.123 167 R CA 1.417 57.490 56.100 -0.045 0.000 0.975 167 R CB -0.364 29.920 30.300 -0.026 0.000 0.866 167 R HN 0.314 nan 8.270 nan 0.000 0.446 168 Y N 0.804 121.044 120.300 -0.100 0.000 2.263 168 Y HA -0.116 4.441 4.550 0.012 0.000 0.292 168 Y C 0.914 176.707 175.900 -0.179 0.000 1.130 168 Y CA 1.343 59.382 58.100 -0.102 0.000 1.179 168 Y CB -0.065 38.372 38.460 -0.038 0.000 0.998 168 Y HN 0.008 nan 8.280 nan 0.000 0.532 169 D N 0.188 120.462 120.400 -0.211 0.000 2.600 169 D HA -0.018 4.629 4.640 0.012 0.000 0.226 169 D C 1.247 177.456 176.300 -0.150 0.000 1.119 169 D CA 0.535 54.368 54.000 -0.278 0.000 1.051 169 D CB 0.032 40.469 40.800 -0.604 0.000 1.106 169 D HN 0.426 nan 8.370 nan 0.000 0.491 170 T N -0.303 114.196 114.554 -0.091 0.000 2.597 170 T HA -0.300 4.057 4.350 0.012 0.000 0.267 170 T C 1.120 175.789 174.700 -0.051 0.000 1.053 170 T CA 1.539 63.597 62.100 -0.071 0.000 1.165 170 T CB -0.240 68.594 68.868 -0.056 0.000 0.863 170 T HN 0.321 nan 8.240 nan 0.000 0.427 171 D N 0.532 120.913 120.400 -0.032 0.000 2.325 171 D HA 0.136 4.783 4.640 0.012 0.000 0.234 171 D C 0.521 176.813 176.300 -0.014 0.000 1.122 171 D CA -0.203 53.787 54.000 -0.016 0.000 0.850 171 D CB -0.879 39.921 40.800 -0.001 0.000 0.921 171 D HN 0.456 nan 8.370 nan 0.000 0.513 172 Q N 0.752 120.527 119.800 -0.042 0.000 2.417 172 Q HA -0.228 4.119 4.340 0.012 0.000 0.368 172 Q C -0.957 175.053 176.000 0.016 0.000 1.359 172 Q CA 1.210 56.989 55.803 -0.040 0.000 1.122 172 Q CB -1.400 27.323 28.738 -0.025 0.000 1.295 172 Q HN 0.704 nan 8.270 nan 0.000 0.337 173 D N -1.621 118.809 120.400 0.050 0.000 2.673 173 D HA 0.377 5.023 4.640 0.012 0.000 0.278 173 D C 1.061 177.527 176.300 0.276 0.000 1.393 173 D CA 0.142 54.220 54.000 0.130 0.000 0.805 173 D CB 0.198 41.061 40.800 0.104 0.000 1.110 173 D HN 0.401 nan 8.370 nan 0.000 0.476 174 G N -0.363 108.588 108.800 0.251 0.000 2.257 174 G HA2 -0.315 3.652 3.960 0.012 0.000 0.267 174 G HA3 -0.315 3.652 3.960 0.012 0.000 0.267 174 G C -0.339 174.762 174.900 0.334 0.000 0.984 174 G CA 0.330 45.669 45.100 0.399 0.000 0.626 174 G HN 0.308 nan 8.290 nan 0.000 0.540 175 W N 0.614 121.987 121.300 0.123 0.000 2.393 175 W HA 0.691 5.358 4.660 0.012 0.000 0.315 175 W C -0.334 176.222 176.519 0.062 0.000 1.009 175 W CA -0.947 56.461 57.345 0.105 0.000 1.313 175 W CB 0.876 30.373 29.460 0.062 0.000 1.269 175 W HN 0.359 nan 8.180 nan 0.000 0.420 176 I N 0.955 121.638 120.570 0.189 0.000 2.692 176 I HA 0.334 4.511 4.170 0.012 0.000 0.293 176 I C -0.282 175.911 176.117 0.126 0.000 1.200 176 I CA -1.622 59.771 61.300 0.155 0.000 1.036 176 I CB 1.254 39.325 38.000 0.119 0.000 1.258 176 I HN 0.330 nan 8.210 nan 0.000 0.421 177 Q N 5.039 124.921 119.800 0.137 0.000 2.352 177 Q HA 0.590 4.937 4.340 0.012 0.000 0.260 177 Q C -0.481 175.553 176.000 0.057 0.000 0.976 177 Q CA -0.345 55.512 55.803 0.090 0.000 0.881 177 Q CB 1.951 30.748 28.738 0.099 0.000 1.235 177 Q HN 0.925 nan 8.270 nan 0.000 0.419 178 V N -0.759 119.132 119.914 -0.039 0.000 3.155 178 V HA 0.898 5.025 4.120 0.012 0.000 0.313 178 V C -0.404 175.671 176.094 -0.033 0.000 1.162 178 V CA -0.310 61.923 62.300 -0.111 0.000 1.048 178 V CB 1.681 33.356 31.823 -0.247 0.000 1.092 178 V HN 1.081 nan 8.190 nan 0.000 0.447 179 S N -0.342 115.356 115.700 -0.004 0.000 2.661 179 S HA 0.541 5.018 4.470 0.012 0.000 0.285 179 S C 0.281 174.941 174.600 0.100 0.000 1.138 179 S CA -0.152 58.078 58.200 0.049 0.000 0.855 179 S CB 1.431 64.679 63.200 0.080 0.000 1.136 179 S HN 1.230 nan 8.310 nan 0.000 0.484 180 Y N 1.206 121.508 120.300 0.003 0.000 2.053 180 Y HA -0.133 4.424 4.550 0.011 0.000 0.277 180 Y C 2.510 178.454 175.900 0.073 0.000 1.159 180 Y CA 2.546 60.673 58.100 0.045 0.000 1.125 180 Y CB -0.570 37.910 38.460 0.033 0.000 0.969 180 Y HN 0.917 nan 8.280 nan 0.000 0.492 181 E N 0.441 120.599 120.200 -0.070 0.000 2.114 181 E HA -0.322 4.034 4.350 0.012 0.000 0.199 181 E C 2.083 178.614 176.600 -0.115 0.000 1.008 181 E CA 2.230 58.534 56.400 -0.160 0.000 0.810 181 E CB -0.242 29.442 29.700 -0.026 0.000 0.739 181 E HN 0.730 nan 8.360 nan 0.000 0.456 182 Q N -1.121 118.668 119.800 -0.018 0.000 2.230 182 Q HA -0.088 4.259 4.340 0.012 0.000 0.202 182 Q C 0.940 176.941 176.000 0.002 0.000 0.963 182 Q CA 0.564 56.374 55.803 0.010 0.000 0.866 182 Q CB -0.103 28.665 28.738 0.050 0.000 0.931 182 Q HN 0.365 nan 8.270 nan 0.000 0.452 183 Y N 1.646 121.843 120.300 -0.171 0.000 3.103 183 Y HA -0.055 4.502 4.550 0.011 0.000 0.389 183 Y C 0.459 176.154 175.900 -0.341 0.000 1.082 183 Y CA -1.122 56.857 58.100 -0.203 0.000 1.987 183 Y CB 0.001 38.389 38.460 -0.119 0.000 2.096 183 Y HN 0.157 nan 8.280 nan 0.000 0.423 184 L N -1.251 119.788 121.223 -0.308 0.000 2.228 184 L HA 0.103 4.450 4.340 0.012 0.000 0.196 184 L C 2.253 178.884 176.870 -0.398 0.000 1.162 184 L CA 1.355 55.939 54.840 -0.427 0.000 0.801 184 L CB -1.709 40.237 42.059 -0.188 0.000 0.983 184 L HN 0.101 nan 8.230 nan 0.000 0.471 185 S N -0.599 115.005 115.700 -0.160 0.000 2.382 185 S HA -0.125 4.352 4.470 0.012 0.000 0.228 185 S C 2.126 176.666 174.600 -0.100 0.000 1.027 185 S CA 1.383 59.538 58.200 -0.074 0.000 0.991 185 S CB -0.352 62.844 63.200 -0.007 0.000 0.823 185 S HN 0.391 nan 8.310 nan 0.000 0.469 186 M N 0.803 120.335 119.600 -0.114 0.000 2.152 186 M HA -0.146 4.341 4.480 0.012 0.000 0.251 186 M C 1.955 178.160 176.300 -0.158 0.000 1.080 186 M CA 1.721 56.963 55.300 -0.096 0.000 1.079 186 M CB -1.751 30.818 32.600 -0.051 0.000 1.317 186 M HN 0.326 nan 8.290 nan 0.000 0.404 187 V N -1.767 117.939 119.914 -0.345 0.000 3.204 187 V HA 0.127 4.254 4.120 0.012 0.000 0.218 187 V C 0.881 176.871 176.094 -0.173 0.000 1.159 187 V CA 0.265 62.379 62.300 -0.310 0.000 1.282 187 V CB -0.782 30.744 31.823 -0.496 0.000 1.225 187 V HN 0.279 nan 8.190 nan 0.000 0.509 188 F N 0.000 119.846 119.950 -0.174 0.000 2.286 188 F HA 0.000 4.534 4.527 0.011 0.000 0.279 188 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 188 F CB 0.000 38.934 39.000 -0.109 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574