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 3hy2_1_X DATA FIRST_RESID 37 DATA SEQUENCE RIAAVHCVPL SVLIRPLPSV LDPAKVQSLV DTIREDPDSV PPIDVLWIKG DATA SEQUENCE AQGGDYFYSF GGAHRYAAYQ QLQRETIPAK LVQSTLSDLR VYLGASTPDL DATA SEQUENCE Q 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 37 R HA 0.000 nan 4.340 nan 0.000 0.208 37 R C 0.000 176.366 176.300 0.110 0.000 0.893 37 R CA 0.000 56.160 56.100 0.100 0.000 0.921 37 R CB 0.000 30.357 30.300 0.094 0.000 0.687 38 I N 2.537 123.196 120.570 0.148 0.000 2.752 38 I HA -0.065 4.104 4.170 -0.002 0.000 0.287 38 I C 1.781 177.995 176.117 0.161 0.000 1.188 38 I CA 0.633 62.036 61.300 0.171 0.000 1.427 38 I CB 1.092 39.235 38.000 0.238 0.000 1.365 38 I HN 0.918 nan 8.210 nan 0.000 0.585 39 A N 5.667 128.571 122.820 0.140 0.000 1.859 39 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 39 A C 1.399 179.033 177.584 0.083 0.000 1.242 39 A CA 2.134 54.230 52.037 0.099 0.000 0.661 39 A CB -0.860 18.190 19.000 0.083 0.000 0.842 39 A HN 0.837 nan 8.150 nan 0.000 0.455 40 A N -1.703 121.160 122.820 0.071 0.000 2.257 40 A HA 0.561 4.880 4.320 -0.002 0.000 0.290 40 A C -0.018 177.550 177.584 -0.027 0.000 1.201 40 A CA -0.071 51.951 52.037 -0.024 0.000 0.863 40 A CB 0.241 19.162 19.000 -0.131 0.000 1.256 40 A HN 0.674 nan 8.150 nan 0.000 0.506 41 V N 1.696 121.552 119.914 -0.096 0.000 2.432 41 V HA 0.267 4.386 4.120 -0.002 0.000 0.275 41 V C -0.149 175.828 176.094 -0.196 0.000 1.043 41 V CA -0.260 61.999 62.300 -0.067 0.000 0.925 41 V CB 0.534 32.332 31.823 -0.042 0.000 0.985 41 V HN 0.784 nan 8.190 nan 0.000 0.466 42 H N 2.214 121.257 119.070 -0.045 0.000 2.463 42 H HA 0.321 4.876 4.556 -0.002 0.000 0.332 42 H C -0.775 174.483 175.328 -0.117 0.000 1.127 42 H CA -0.499 55.498 56.048 -0.085 0.000 1.238 42 H CB 1.879 31.574 29.762 -0.111 0.000 1.478 42 H HN 0.574 nan 8.280 nan 0.000 0.499 43 C N 4.467 123.751 119.300 -0.026 0.000 2.168 43 C HA 0.199 4.658 4.460 -0.002 0.000 0.333 43 C C 0.461 175.374 174.990 -0.129 0.000 1.106 43 C CA -0.660 58.309 59.018 -0.083 0.000 1.574 43 C CB -1.243 26.453 27.740 -0.073 0.000 2.055 43 C HN 0.396 nan 8.230 nan 0.000 0.473 44 V N 7.551 127.362 119.914 -0.172 0.000 2.461 44 V HA 0.236 4.355 4.120 -0.002 0.000 0.275 44 V C -2.013 173.954 176.094 -0.213 0.000 1.047 44 V CA -1.473 60.671 62.300 -0.260 0.000 0.955 44 V CB 1.123 32.770 31.823 -0.293 0.000 0.988 44 V HN 0.614 nan 8.190 nan 0.000 0.471 45 P HA 0.103 nan 4.420 nan 0.000 0.267 45 P C 0.609 177.840 177.300 -0.115 0.000 1.205 45 P CA -0.131 62.877 63.100 -0.152 0.000 0.765 45 P CB 0.600 32.207 31.700 -0.156 0.000 0.828 46 L N 2.940 124.123 121.223 -0.067 0.000 2.131 46 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 46 L C 2.290 179.185 176.870 0.042 0.000 1.092 46 L CA 2.237 57.082 54.840 0.008 0.000 0.759 46 L CB -1.232 40.788 42.059 -0.066 0.000 0.903 46 L HN 0.408 nan 8.230 nan 0.000 0.435 47 S N -1.135 114.556 115.700 -0.016 0.000 2.447 47 S HA -0.088 4.381 4.470 -0.002 0.000 0.233 47 S C 1.721 176.306 174.600 -0.025 0.000 1.006 47 S CA 0.831 59.024 58.200 -0.012 0.000 0.957 47 S CB -0.764 62.418 63.200 -0.029 0.000 0.773 47 S HN 0.323 nan 8.310 nan 0.000 0.507 48 V N -1.270 118.610 119.914 -0.057 0.000 3.649 48 V HA 0.450 4.569 4.120 -0.002 0.000 0.275 48 V C 0.512 176.585 176.094 -0.035 0.000 1.281 48 V CA -0.239 62.029 62.300 -0.053 0.000 1.143 48 V CB -0.855 30.905 31.823 -0.105 0.000 0.892 48 V HN 0.421 nan 8.190 nan 0.000 0.441 49 L N 1.934 123.128 121.223 -0.048 0.000 2.313 49 L HA 0.454 4.793 4.340 -0.002 0.000 0.282 49 L C -0.299 176.454 176.870 -0.195 0.000 1.092 49 L CA -0.158 54.623 54.840 -0.098 0.000 0.831 49 L CB 1.141 43.160 42.059 -0.068 0.000 1.159 49 L HN 0.193 nan 8.230 nan 0.000 0.442 50 I N 4.768 125.132 120.570 -0.343 0.000 2.315 50 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 50 I C 0.224 176.073 176.117 -0.445 0.000 1.006 50 I CA -0.249 60.778 61.300 -0.455 0.000 1.265 50 I CB 0.655 38.152 38.000 -0.839 0.000 1.387 50 I HN 0.509 nan 8.210 nan 0.000 0.475 51 R N 7.205 127.510 120.500 -0.326 0.000 2.477 51 R HA 0.283 4.622 4.340 -0.002 0.000 0.285 51 R C -1.919 174.296 176.300 -0.142 0.000 1.415 51 R CA -1.280 54.634 56.100 -0.310 0.000 1.446 51 R CB 0.912 30.971 30.300 -0.401 0.000 1.110 51 R HN 0.456 nan 8.270 nan 0.000 0.590 52 P HA 0.047 nan 4.420 nan 0.000 0.240 52 P C -0.033 177.335 177.300 0.113 0.000 1.190 52 P CA 0.475 63.622 63.100 0.079 0.000 0.781 52 P CB 0.648 32.480 31.700 0.221 0.000 0.931 53 L N 2.058 123.359 121.223 0.129 0.000 2.325 53 L HA 0.463 4.801 4.340 -0.002 0.000 0.278 53 L C -1.956 174.958 176.870 0.073 0.000 1.023 53 L CA -2.285 52.637 54.840 0.136 0.000 0.811 53 L CB 1.189 43.382 42.059 0.223 0.000 1.249 53 L HN -0.145 nan 8.230 nan 0.000 0.431 54 P HA 0.205 nan 4.420 nan 0.000 0.275 54 P C -0.872 176.451 177.300 0.038 0.000 1.228 54 P CA -0.234 62.889 63.100 0.037 0.000 0.786 54 P CB 1.842 33.564 31.700 0.037 0.000 0.927 55 S N 0.454 116.166 115.700 0.020 0.000 2.588 55 S HA 0.445 4.913 4.470 -0.002 0.000 0.275 55 S C -1.059 173.545 174.600 0.007 0.000 1.130 55 S CA -0.680 57.532 58.200 0.020 0.000 0.855 55 S CB 1.312 64.518 63.200 0.009 0.000 1.116 55 S HN 0.189 nan 8.310 nan 0.000 0.472 56 V N 4.333 124.264 119.914 0.028 0.000 2.364 56 V HA 0.440 4.559 4.120 -0.002 0.000 0.272 56 V C -0.364 175.747 176.094 0.029 0.000 1.036 56 V CA -0.413 61.909 62.300 0.037 0.000 0.880 56 V CB 0.740 32.601 31.823 0.063 0.000 0.991 56 V HN 0.687 nan 8.190 nan 0.000 0.460 57 L N 4.164 125.372 121.223 -0.024 0.000 2.289 57 L HA 0.497 4.836 4.340 -0.002 0.000 0.285 57 L C -0.032 176.937 176.870 0.165 0.000 1.049 57 L CA -0.426 54.364 54.840 -0.083 0.000 0.804 57 L CB 1.456 43.407 42.059 -0.180 0.000 1.195 57 L HN 0.545 nan 8.230 nan 0.000 0.428 58 D N 4.818 125.507 120.400 0.483 0.000 2.396 58 D HA 0.225 4.864 4.640 -0.002 0.000 0.225 58 D C -1.807 174.616 176.300 0.206 0.000 1.121 58 D CA -2.163 51.991 54.000 0.258 0.000 0.853 58 D CB 1.809 42.708 40.800 0.165 0.000 1.043 58 D HN 0.144 nan 8.370 nan 0.000 0.500 59 P HA -0.119 nan 4.420 nan 0.000 0.218 59 P C 0.930 178.272 177.300 0.069 0.000 1.148 59 P CA 1.200 64.349 63.100 0.081 0.000 0.822 59 P CB 0.265 31.994 31.700 0.049 0.000 0.784 60 A N -0.192 122.661 122.820 0.056 0.000 1.898 60 A HA -0.181 4.137 4.320 -0.002 0.000 0.216 60 A C 2.290 179.890 177.584 0.027 0.000 1.181 60 A CA 1.601 53.657 52.037 0.031 0.000 0.620 60 A CB -1.055 17.956 19.000 0.018 0.000 0.819 60 A HN 0.116 nan 8.150 nan 0.000 0.442 61 K N -0.169 120.248 120.400 0.027 0.000 2.097 61 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 61 K C 1.793 178.436 176.600 0.073 0.000 1.050 61 K CA 1.375 57.652 56.287 -0.016 0.000 0.938 61 K CB -0.209 32.161 32.500 -0.216 0.000 0.718 61 K HN 0.237 nan 8.250 nan 0.000 0.442 62 V N 1.284 121.304 119.914 0.178 0.000 2.295 62 V HA -0.260 3.858 4.120 -0.002 0.000 0.246 62 V C 2.493 178.623 176.094 0.059 0.000 1.049 62 V CA 2.085 64.475 62.300 0.151 0.000 1.024 62 V CB -0.596 31.303 31.823 0.127 0.000 0.648 62 V HN 0.420 nan 8.190 nan 0.000 0.447 63 Q N 0.293 120.117 119.800 0.039 0.000 2.084 63 Q HA -0.187 4.151 4.340 -0.002 0.000 0.202 63 Q C 2.466 178.466 176.000 -0.000 0.000 0.978 63 Q CA 2.275 58.083 55.803 0.010 0.000 0.844 63 Q CB -0.743 28.000 28.738 0.008 0.000 0.898 63 Q HN 0.569 nan 8.270 nan 0.000 0.426 64 S N -1.074 114.630 115.700 0.005 0.000 2.370 64 S HA -0.102 4.367 4.470 -0.002 0.000 0.226 64 S C 1.785 176.381 174.600 -0.006 0.000 1.033 64 S CA 1.243 59.441 58.200 -0.003 0.000 1.011 64 S CB -0.242 62.954 63.200 -0.006 0.000 0.852 64 S HN 0.478 nan 8.310 nan 0.000 0.457 65 L N 0.707 121.934 121.223 0.006 0.000 2.109 65 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 65 L C 2.436 179.281 176.870 -0.041 0.000 1.086 65 L CA 0.587 55.429 54.840 0.004 0.000 0.760 65 L CB -0.391 41.697 42.059 0.049 0.000 0.910 65 L HN 0.193 nan 8.230 nan 0.000 0.437 66 V N -0.005 119.880 119.914 -0.048 0.000 2.252 66 V HA -0.362 3.757 4.120 -0.002 0.000 0.249 66 V C 2.155 178.198 176.094 -0.085 0.000 1.056 66 V CA 2.128 64.374 62.300 -0.091 0.000 1.022 66 V CB -0.542 31.239 31.823 -0.070 0.000 0.641 66 V HN 0.460 nan 8.190 nan 0.000 0.445 67 D N -0.046 120.323 120.400 -0.052 0.000 2.103 67 D HA -0.167 4.472 4.640 -0.002 0.000 0.190 67 D C 2.277 178.551 176.300 -0.045 0.000 0.997 67 D CA 2.133 56.107 54.000 -0.044 0.000 0.833 67 D CB -0.751 40.032 40.800 -0.028 0.000 0.961 67 D HN 0.425 nan 8.370 nan 0.000 0.447 68 T N 1.338 115.870 114.554 -0.036 0.000 2.665 68 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 68 T C 2.249 176.923 174.700 -0.043 0.000 1.035 68 T CA 0.918 63.001 62.100 -0.028 0.000 1.151 68 T CB -0.412 68.449 68.868 -0.012 0.000 0.862 68 T HN 0.167 nan 8.240 nan 0.000 0.438 69 I N 0.512 121.034 120.570 -0.079 0.000 2.208 69 I HA -0.218 3.950 4.170 -0.002 0.000 0.245 69 I C 2.849 178.902 176.117 -0.107 0.000 1.097 69 I CA 1.407 62.633 61.300 -0.124 0.000 1.363 69 I CB -0.345 37.468 38.000 -0.312 0.000 1.051 69 I HN 0.147 nan 8.210 nan 0.000 0.413 70 R N 0.225 120.663 120.500 -0.103 0.000 2.081 70 R HA -0.232 4.107 4.340 -0.002 0.000 0.235 70 R C 2.264 178.536 176.300 -0.047 0.000 1.131 70 R CA 1.923 57.978 56.100 -0.075 0.000 0.960 70 R CB -0.262 29.997 30.300 -0.068 0.000 0.856 70 R HN 0.359 nan 8.270 nan 0.000 0.436 71 E N 0.473 120.650 120.200 -0.038 0.000 2.042 71 E HA -0.117 4.232 4.350 -0.002 0.000 0.189 71 E C -0.139 176.451 176.600 -0.017 0.000 0.974 71 E CA 1.136 57.522 56.400 -0.025 0.000 0.806 71 E CB 0.301 29.989 29.700 -0.021 0.000 0.769 71 E HN 0.013 nan 8.360 nan 0.000 0.451 72 D N -0.631 119.761 120.400 -0.014 0.000 2.621 72 D HA 0.179 4.817 4.640 -0.002 0.000 0.274 72 D C -2.151 174.152 176.300 0.005 0.000 1.215 72 D CA -1.853 52.145 54.000 -0.003 0.000 0.810 72 D CB 1.178 41.977 40.800 -0.001 0.000 1.248 72 D HN -0.021 nan 8.370 nan 0.000 0.517 73 P HA -0.077 nan 4.420 nan 0.000 0.219 73 P C 0.653 177.983 177.300 0.050 0.000 1.146 73 P CA 0.753 63.873 63.100 0.032 0.000 0.808 73 P CB 0.513 32.237 31.700 0.039 0.000 0.779 74 D N -0.382 120.038 120.400 0.033 0.000 2.310 74 D HA -0.078 4.561 4.640 -0.002 0.000 0.212 74 D C 1.864 178.183 176.300 0.032 0.000 0.965 74 D CA 1.116 55.135 54.000 0.031 0.000 0.879 74 D CB -0.404 40.408 40.800 0.020 0.000 0.921 74 D HN 0.289 nan 8.370 nan 0.000 0.510 75 S N -0.713 115.005 115.700 0.030 0.000 2.562 75 S HA 0.039 4.508 4.470 -0.002 0.000 0.221 75 S C 0.837 175.462 174.600 0.040 0.000 0.975 75 S CA -0.272 57.945 58.200 0.029 0.000 0.918 75 S CB 0.206 63.418 63.200 0.020 0.000 0.772 75 S HN -0.084 nan 8.310 nan 0.000 0.531 76 V N 4.143 124.092 119.914 0.058 0.000 2.294 76 V HA 0.392 4.511 4.120 -0.002 0.000 0.272 76 V C -2.360 173.784 176.094 0.083 0.000 1.027 76 V CA -1.968 60.381 62.300 0.082 0.000 0.823 76 V CB 0.521 32.417 31.823 0.121 0.000 1.030 76 V HN 0.215 nan 8.190 nan 0.000 0.457 77 P HA 0.234 nan 4.420 nan 0.000 0.270 77 P C -2.573 174.759 177.300 0.053 0.000 1.223 77 P CA -1.071 62.062 63.100 0.055 0.000 0.785 77 P CB -0.232 31.497 31.700 0.050 0.000 0.923 78 P HA 0.069 nan 4.420 nan 0.000 0.268 78 P C -0.033 177.284 177.300 0.028 0.000 1.205 78 P CA 0.038 63.147 63.100 0.016 0.000 0.771 78 P CB 0.069 31.779 31.700 0.016 0.000 0.858 79 I N -1.100 119.477 120.570 0.013 0.000 3.079 79 I HA 0.358 4.527 4.170 -0.002 0.000 0.295 79 I C -0.091 176.051 176.117 0.041 0.000 1.094 79 I CA -0.276 61.043 61.300 0.033 0.000 1.295 79 I CB 0.413 38.428 38.000 0.025 0.000 1.443 79 I HN 0.063 nan 8.210 nan 0.000 0.607 80 D N 3.135 123.570 120.400 0.059 0.000 2.193 80 D HA 0.504 5.143 4.640 -0.002 0.000 0.244 80 D C -0.778 175.570 176.300 0.080 0.000 1.064 80 D CA -0.096 53.951 54.000 0.079 0.000 0.845 80 D CB 2.189 43.045 40.800 0.094 0.000 1.148 80 D HN 0.317 nan 8.370 nan 0.000 0.464 81 V N 3.267 123.243 119.914 0.104 0.000 2.531 81 V HA 0.229 4.348 4.120 -0.002 0.000 0.301 81 V C -0.427 175.789 176.094 0.205 0.000 1.034 81 V CA -0.868 61.508 62.300 0.126 0.000 0.865 81 V CB 1.811 33.700 31.823 0.110 0.000 0.995 81 V HN 0.313 nan 8.190 nan 0.000 0.424 82 L N 4.885 126.236 121.223 0.213 0.000 2.281 82 L HA 0.359 4.697 4.340 -0.002 0.000 0.285 82 L C -0.515 176.548 176.870 0.322 0.000 1.074 82 L CA -0.005 54.985 54.840 0.249 0.000 0.817 82 L CB 0.538 42.728 42.059 0.218 0.000 1.168 82 L HN 0.772 nan 8.230 nan 0.000 0.434 83 W N 7.270 128.610 121.300 0.067 0.000 2.308 83 W HA 0.573 5.231 4.660 -0.003 0.000 0.311 83 W C -0.990 175.473 176.519 -0.094 0.000 1.088 83 W CA -1.458 55.826 57.345 -0.103 0.000 1.309 83 W CB 0.471 29.935 29.460 0.008 0.000 1.229 83 W HN 0.328 nan 8.180 nan 0.000 0.427 84 I N 7.083 127.752 120.570 0.165 0.000 2.493 84 I HA 0.268 4.436 4.170 -0.002 0.000 0.298 84 I C 0.171 176.345 176.117 0.094 0.000 0.998 84 I CA -0.922 60.420 61.300 0.069 0.000 1.137 84 I CB 1.513 39.590 38.000 0.128 0.000 1.310 84 I HN 0.015 nan 8.210 nan 0.000 0.445 85 K N 4.060 124.455 120.400 -0.009 0.000 2.183 85 K HA 0.474 4.793 4.320 -0.002 0.000 0.274 85 K C 0.167 176.842 176.600 0.125 0.000 1.009 85 K CA -0.400 55.920 56.287 0.056 0.000 0.888 85 K CB 1.470 33.938 32.500 -0.053 0.000 1.078 85 K HN 0.803 nan 8.250 nan 0.000 0.459 86 G N 0.735 109.691 108.800 0.260 0.000 2.634 86 G HA2 0.267 4.226 3.960 -0.002 0.000 0.255 86 G HA3 0.267 4.226 3.960 -0.002 0.000 0.255 86 G C 1.058 176.015 174.900 0.095 0.000 1.205 86 G CA 0.023 45.237 45.100 0.191 0.000 0.884 86 G HN 0.554 nan 8.290 nan 0.000 0.549 87 A N -0.541 122.311 122.820 0.053 0.000 1.997 87 A HA -0.127 4.192 4.320 -0.002 0.000 0.221 87 A C 1.991 179.599 177.584 0.040 0.000 1.172 87 A CA 1.828 53.884 52.037 0.032 0.000 0.645 87 A CB -0.241 18.769 19.000 0.018 0.000 0.813 87 A HN 0.662 nan 8.150 nan 0.000 0.454 88 Q N -1.911 117.926 119.800 0.063 0.000 2.188 88 Q HA 0.349 4.688 4.340 -0.002 0.000 0.212 88 Q C 0.777 176.812 176.000 0.059 0.000 0.846 88 Q CA 0.207 56.042 55.803 0.054 0.000 0.989 88 Q CB 0.441 29.212 28.738 0.056 0.000 1.114 88 Q HN 0.865 nan 8.270 nan 0.000 0.488 89 G N 0.755 109.596 108.800 0.068 0.000 2.143 89 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.248 89 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.248 89 G C 0.387 175.334 174.900 0.078 0.000 0.991 89 G CA -0.216 44.922 45.100 0.064 0.000 0.689 89 G HN 0.509 nan 8.290 nan 0.000 0.522 90 G N -0.555 108.313 108.800 0.113 0.000 2.544 90 G HA2 0.461 4.420 3.960 -0.002 0.000 0.242 90 G HA3 0.461 4.420 3.960 -0.002 0.000 0.242 90 G C -0.407 174.457 174.900 -0.060 0.000 1.247 90 G CA -0.064 45.049 45.100 0.020 0.000 0.840 90 G HN 0.233 nan 8.290 nan 0.000 0.578 91 D N 0.082 120.314 120.400 -0.280 0.000 2.193 91 D HA 0.411 5.050 4.640 -0.002 0.000 0.244 91 D C -0.910 174.921 176.300 -0.783 0.000 1.064 91 D CA 0.365 54.206 54.000 -0.265 0.000 0.845 91 D CB 1.614 42.398 40.800 -0.027 0.000 1.148 91 D HN 0.291 nan 8.370 nan 0.000 0.464 92 Y N 0.781 120.873 120.300 -0.346 0.000 2.442 92 Y HA 0.431 4.980 4.550 -0.001 0.000 0.344 92 Y C -0.548 174.999 175.900 -0.588 0.000 0.976 92 Y CA -1.043 56.880 58.100 -0.295 0.000 1.040 92 Y CB 1.532 40.003 38.460 0.017 0.000 1.228 92 Y HN 0.160 nan 8.280 nan 0.000 0.451 93 F N 2.786 122.768 119.950 0.054 0.000 2.445 93 F HA 0.472 4.998 4.527 -0.002 0.000 0.348 93 F C -1.037 174.649 175.800 -0.189 0.000 1.125 93 F CA -1.179 56.812 58.000 -0.014 0.000 0.983 93 F CB 0.834 39.757 39.000 -0.128 0.000 1.198 93 F HN 0.357 nan 8.300 nan 0.000 0.436 94 Y N 1.086 121.377 120.300 -0.016 0.000 2.360 94 Y HA 0.509 5.058 4.550 -0.002 0.000 0.337 94 Y C 0.227 175.893 175.900 -0.390 0.000 1.039 94 Y CA -0.641 57.279 58.100 -0.300 0.000 1.109 94 Y CB 2.263 40.475 38.460 -0.413 0.000 1.201 94 Y HN 0.473 nan 8.280 nan 0.000 0.458 95 S N 3.438 118.877 115.700 -0.435 0.000 2.596 95 S HA 0.464 4.933 4.470 -0.002 0.000 0.318 95 S C -0.605 173.694 174.600 -0.502 0.000 1.097 95 S CA -0.447 57.541 58.200 -0.353 0.000 1.080 95 S CB 0.100 63.119 63.200 -0.303 0.000 0.991 95 S HN 0.585 nan 8.310 nan 0.000 0.471 96 F N 2.881 122.777 119.950 -0.090 0.000 2.728 96 F HA 0.449 4.975 4.527 -0.002 0.000 0.314 96 F C 1.345 177.123 175.800 -0.036 0.000 1.094 96 F CA 0.007 57.949 58.000 -0.097 0.000 1.217 96 F CB 0.782 39.648 39.000 -0.223 0.000 1.056 96 F HN 0.665 nan 8.300 nan 0.000 0.577 97 G N -1.761 107.110 108.800 0.119 0.000 3.176 97 G HA2 0.450 4.408 3.960 -0.002 0.000 0.272 97 G HA3 0.450 4.408 3.960 -0.002 0.000 0.272 97 G C 0.579 175.520 174.900 0.067 0.000 1.349 97 G CA -0.327 44.834 45.100 0.102 0.000 0.953 97 G HN 0.299 nan 8.290 nan 0.000 0.559 98 G N -1.104 107.753 108.800 0.096 0.000 2.283 98 G HA2 0.083 4.042 3.960 -0.002 0.000 0.280 98 G HA3 0.083 4.042 3.960 -0.002 0.000 0.280 98 G C 1.291 176.273 174.900 0.136 0.000 1.029 98 G CA 1.333 46.503 45.100 0.116 0.000 0.840 98 G HN 1.727 nan 8.290 nan 0.000 0.505 99 A N -0.544 122.342 122.820 0.110 0.000 1.883 99 A HA -0.052 4.266 4.320 -0.002 0.000 0.217 99 A C 1.847 179.472 177.584 0.068 0.000 1.186 99 A CA 2.332 54.402 52.037 0.055 0.000 0.624 99 A CB -0.511 18.469 19.000 -0.033 0.000 0.822 99 A HN 0.734 nan 8.150 nan 0.000 0.444 100 H N -1.006 118.137 119.070 0.122 0.000 2.389 100 H HA 0.018 4.573 4.556 -0.002 0.000 0.299 100 H C 2.365 177.772 175.328 0.132 0.000 1.081 100 H CA 1.648 57.761 56.048 0.110 0.000 1.345 100 H CB -0.044 29.765 29.762 0.078 0.000 1.393 100 H HN 0.425 nan 8.280 nan 0.000 0.520 101 R N -0.531 120.130 120.500 0.268 0.000 2.081 101 R HA -0.182 4.156 4.340 -0.002 0.000 0.235 101 R C 1.938 178.429 176.300 0.319 0.000 1.131 101 R CA 1.593 57.856 56.100 0.271 0.000 0.960 101 R CB -0.384 30.055 30.300 0.233 0.000 0.856 101 R HN 0.392 nan 8.270 nan 0.000 0.436 102 Y N 1.078 121.450 120.300 0.120 0.000 2.145 102 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 102 Y C 2.271 178.223 175.900 0.088 0.000 1.145 102 Y CA 1.397 59.544 58.100 0.079 0.000 1.148 102 Y CB -0.399 38.065 38.460 0.007 0.000 0.981 102 Y HN 0.056 nan 8.280 nan 0.000 0.507 103 A N 0.756 123.654 122.820 0.129 0.000 1.917 103 A HA -0.231 4.087 4.320 -0.002 0.000 0.219 103 A C 2.418 179.985 177.584 -0.029 0.000 1.182 103 A CA 2.325 54.368 52.037 0.009 0.000 0.633 103 A CB -1.605 17.415 19.000 0.034 0.000 0.819 103 A HN 0.660 nan 8.150 nan 0.000 0.448 104 A N -1.730 121.112 122.820 0.036 0.000 1.898 104 A HA -0.050 4.268 4.320 -0.002 0.000 0.216 104 A C 2.096 179.620 177.584 -0.100 0.000 1.181 104 A CA 1.517 53.544 52.037 -0.018 0.000 0.620 104 A CB -0.795 18.206 19.000 0.002 0.000 0.819 104 A HN 0.579 nan 8.150 nan 0.000 0.442 105 Y N 0.253 120.489 120.300 -0.107 0.000 2.181 105 Y HA -0.222 4.327 4.550 -0.002 0.000 0.288 105 Y C 2.883 178.667 175.900 -0.194 0.000 1.146 105 Y CA 1.826 59.844 58.100 -0.138 0.000 1.164 105 Y CB -0.085 38.294 38.460 -0.133 0.000 0.982 105 Y HN 0.317 nan 8.280 nan 0.000 0.515 106 Q N -0.003 119.700 119.800 -0.161 0.000 2.124 106 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 106 Q C 2.227 178.157 176.000 -0.118 0.000 0.977 106 Q CA 1.515 57.196 55.803 -0.203 0.000 0.850 106 Q CB -0.459 28.086 28.738 -0.321 0.000 0.901 106 Q HN 0.618 nan 8.270 nan 0.000 0.429 107 Q N 0.521 120.261 119.800 -0.101 0.000 2.061 107 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 107 Q C 1.974 177.926 176.000 -0.080 0.000 0.984 107 Q CA 0.933 56.690 55.803 -0.076 0.000 0.846 107 Q CB -0.035 28.666 28.738 -0.063 0.000 0.902 107 Q HN 0.321 nan 8.270 nan 0.000 0.421 108 L N 0.491 121.650 121.223 -0.106 0.000 2.633 108 L HA -0.081 4.258 4.340 -0.002 0.000 0.235 108 L C 0.414 177.238 176.870 -0.077 0.000 1.163 108 L CA 0.502 55.275 54.840 -0.111 0.000 0.859 108 L CB -0.153 41.793 42.059 -0.188 0.000 0.973 108 L HN 0.363 nan 8.230 nan 0.000 0.451 109 Q N 0.066 119.826 119.800 -0.066 0.000 2.457 109 Q HA -0.195 4.144 4.340 -0.002 0.000 0.283 109 Q C -0.250 175.732 176.000 -0.031 0.000 1.234 109 Q CA 0.339 56.112 55.803 -0.049 0.000 0.877 109 Q CB -0.891 27.821 28.738 -0.043 0.000 1.250 109 Q HN 0.358 nan 8.270 nan 0.000 0.481 110 R N 0.451 120.946 120.500 -0.008 0.000 2.643 110 R HA 0.053 4.392 4.340 -0.002 0.000 0.270 110 R C 1.145 177.455 176.300 0.017 0.000 1.061 110 R CA 0.236 56.361 56.100 0.040 0.000 1.107 110 R CB 0.363 30.775 30.300 0.186 0.000 0.999 110 R HN 0.375 nan 8.270 nan 0.000 0.460 111 E N 0.212 120.416 120.200 0.007 0.000 2.076 111 E HA -0.064 4.285 4.350 -0.002 0.000 0.190 111 E C 0.294 176.871 176.600 -0.038 0.000 0.979 111 E CA 1.185 57.572 56.400 -0.022 0.000 0.807 111 E CB 0.323 30.006 29.700 -0.028 0.000 0.761 111 E HN 0.726 nan 8.360 nan 0.000 0.454 112 T N -1.869 112.669 114.554 -0.028 0.000 2.916 112 T HA 0.625 4.974 4.350 -0.002 0.000 0.292 112 T C -0.611 174.007 174.700 -0.135 0.000 1.064 112 T CA -0.928 61.123 62.100 -0.082 0.000 1.011 112 T CB 1.944 70.760 68.868 -0.087 0.000 1.152 112 T HN 0.052 nan 8.240 nan 0.000 0.510 113 I N 1.315 121.725 120.570 -0.267 0.000 2.545 113 I HA 0.534 4.703 4.170 -0.002 0.000 0.292 113 I C -2.869 173.034 176.117 -0.357 0.000 1.040 113 I CA -3.070 57.879 61.300 -0.584 0.000 1.068 113 I CB 2.586 40.190 38.000 -0.660 0.000 1.251 113 I HN 0.445 nan 8.210 nan 0.000 0.424 114 P HA 0.247 nan 4.420 nan 0.000 0.267 114 P C -1.396 175.834 177.300 -0.118 0.000 1.205 114 P CA -0.021 62.987 63.100 -0.152 0.000 0.765 114 P CB 0.752 32.403 31.700 -0.082 0.000 0.828 115 A N 2.924 125.713 122.820 -0.051 0.000 2.549 115 A HA 0.584 4.903 4.320 -0.002 0.000 0.297 115 A C -1.098 176.516 177.584 0.050 0.000 1.061 115 A CA -0.715 51.316 52.037 -0.012 0.000 0.690 115 A CB 1.428 20.408 19.000 -0.034 0.000 1.287 115 A HN 0.235 nan 8.150 nan 0.000 0.402 116 K N 1.971 122.411 120.400 0.067 0.000 2.234 116 K HA 0.453 4.772 4.320 -0.002 0.000 0.277 116 K C -0.871 175.807 176.600 0.129 0.000 1.038 116 K CA -0.132 56.219 56.287 0.106 0.000 0.888 116 K CB 1.169 33.724 32.500 0.092 0.000 1.091 116 K HN 0.632 nan 8.250 nan 0.000 0.467 117 L N 2.920 124.244 121.223 0.167 0.000 2.290 117 L HA 0.272 4.611 4.340 -0.002 0.000 0.284 117 L C -0.094 176.915 176.870 0.232 0.000 1.078 117 L CA -0.862 54.105 54.840 0.211 0.000 0.815 117 L CB 0.992 43.170 42.059 0.198 0.000 1.162 117 L HN 0.127 nan 8.230 nan 0.000 0.435 118 V N 3.775 123.831 119.914 0.237 0.000 2.326 118 V HA 0.206 4.325 4.120 -0.002 0.000 0.281 118 V C -0.022 176.181 176.094 0.182 0.000 1.015 118 V CA -0.692 61.718 62.300 0.183 0.000 0.823 118 V CB 1.305 33.218 31.823 0.150 0.000 1.009 118 V HN 0.732 nan 8.190 nan 0.000 0.436 119 Q N 2.895 122.762 119.800 0.112 0.000 2.286 119 Q HA 0.436 4.774 4.340 -0.002 0.000 0.267 119 Q C -0.079 175.905 176.000 -0.027 0.000 1.028 119 Q CA 0.193 55.980 55.803 -0.027 0.000 0.901 119 Q CB 0.845 29.488 28.738 -0.158 0.000 1.183 119 Q HN 0.835 nan 8.270 nan 0.000 0.392 120 S N 0.824 116.505 115.700 -0.033 0.000 2.661 120 S HA 0.648 5.116 4.470 -0.002 0.000 0.285 120 S C -0.362 174.216 174.600 -0.036 0.000 1.138 120 S CA -0.978 57.222 58.200 -0.000 0.000 0.855 120 S CB 1.856 65.097 63.200 0.069 0.000 1.136 120 S HN 0.699 nan 8.310 nan 0.000 0.484 121 T N -1.368 113.173 114.554 -0.020 0.000 2.927 121 T HA 0.613 4.962 4.350 -0.002 0.000 0.286 121 T C 0.925 175.609 174.700 -0.027 0.000 1.040 121 T CA -0.793 61.286 62.100 -0.035 0.000 1.010 121 T CB 0.478 69.323 68.868 -0.038 0.000 1.177 121 T HN 0.226 nan 8.240 nan 0.000 0.546 122 L N 1.024 122.225 121.223 -0.037 0.000 2.079 122 L HA -0.045 4.293 4.340 -0.002 0.000 0.210 122 L C 3.077 179.920 176.870 -0.044 0.000 1.081 122 L CA 1.817 56.629 54.840 -0.047 0.000 0.752 122 L CB -0.595 41.434 42.059 -0.049 0.000 0.896 122 L HN 0.916 nan 8.230 nan 0.000 0.433 123 S N -0.759 114.917 115.700 -0.039 0.000 2.368 123 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 123 S C 1.736 176.310 174.600 -0.043 0.000 1.030 123 S CA 1.661 59.835 58.200 -0.043 0.000 0.999 123 S CB -0.288 62.888 63.200 -0.040 0.000 0.844 123 S HN 0.468 nan 8.310 nan 0.000 0.459 124 D N 1.254 121.642 120.400 -0.020 0.000 2.117 124 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 124 D C 2.028 178.368 176.300 0.067 0.000 0.987 124 D CA 0.798 54.807 54.000 0.014 0.000 0.829 124 D CB -0.532 40.308 40.800 0.067 0.000 0.961 124 D HN 0.352 nan 8.370 nan 0.000 0.460 125 L N 0.617 121.870 121.223 0.050 0.000 2.042 125 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 125 L C 2.586 179.475 176.870 0.031 0.000 1.076 125 L CA 1.148 56.017 54.840 0.047 0.000 0.749 125 L CB -0.092 41.887 42.059 -0.133 0.000 0.893 125 L HN -0.032 nan 8.230 nan 0.000 0.432 126 R N -1.034 119.443 120.500 -0.038 0.000 2.193 126 R HA -0.127 4.211 4.340 -0.002 0.000 0.229 126 R C 2.056 178.288 176.300 -0.113 0.000 1.110 126 R CA 0.914 56.977 56.100 -0.062 0.000 0.988 126 R CB -0.020 30.243 30.300 -0.062 0.000 0.871 126 R HN 0.246 nan 8.270 nan 0.000 0.458 127 V N -0.070 119.726 119.914 -0.196 0.000 2.407 127 V HA -0.266 3.852 4.120 -0.002 0.000 0.248 127 V C 1.503 177.302 176.094 -0.491 0.000 1.055 127 V CA 1.705 63.781 62.300 -0.373 0.000 1.049 127 V CB -0.495 30.998 31.823 -0.549 0.000 0.662 127 V HN 0.338 nan 8.190 nan 0.000 0.455 128 Y N -0.754 119.389 120.300 -0.262 0.000 2.269 128 Y HA 0.098 4.647 4.550 -0.002 0.000 0.294 128 Y C 2.087 177.887 175.900 -0.166 0.000 1.120 128 Y CA 0.957 58.848 58.100 -0.347 0.000 1.159 128 Y CB -0.050 37.945 38.460 -0.774 0.000 1.024 128 Y HN 0.097 nan 8.280 nan 0.000 0.532 129 L N -1.604 119.643 121.223 0.040 0.000 2.556 129 L HA 0.315 4.654 4.340 -0.002 0.000 0.226 129 L C 1.786 178.663 176.870 0.012 0.000 1.089 129 L CA 0.341 55.215 54.840 0.056 0.000 0.864 129 L CB -0.571 41.533 42.059 0.075 0.000 1.067 129 L HN 0.378 nan 8.230 nan 0.000 0.477 130 G N 1.565 110.351 108.800 -0.024 0.000 2.672 130 G HA2 -0.475 3.484 3.960 -0.002 0.000 0.324 130 G HA3 -0.475 3.484 3.960 -0.002 0.000 0.324 130 G C 0.943 175.833 174.900 -0.017 0.000 1.286 130 G CA 0.679 45.761 45.100 -0.030 0.000 1.004 130 G HN 0.411 nan 8.290 nan 0.000 0.548 131 A N -0.588 122.225 122.820 -0.011 0.000 2.235 131 A HA 0.486 4.805 4.320 -0.002 0.000 0.208 131 A C 2.250 179.835 177.584 0.003 0.000 1.172 131 A CA 1.896 53.929 52.037 -0.007 0.000 0.786 131 A CB -0.221 18.774 19.000 -0.007 0.000 0.804 131 A HN 1.087 nan 8.150 nan 0.000 0.479 132 S N 0.155 115.862 115.700 0.013 0.000 2.593 132 S HA 0.025 4.494 4.470 -0.002 0.000 0.217 132 S C 0.579 175.196 174.600 0.027 0.000 0.966 132 S CA 0.076 58.292 58.200 0.026 0.000 0.914 132 S CB -0.103 63.124 63.200 0.046 0.000 0.776 132 S HN 0.556 nan 8.310 nan 0.000 0.523 133 T N 5.528 120.086 114.554 0.008 0.000 2.784 133 T HA 0.191 4.539 4.350 -0.002 0.000 0.291 133 T C -2.012 172.678 174.700 -0.017 0.000 0.942 133 T CA -0.864 61.230 62.100 -0.010 0.000 1.161 133 T CB 0.343 69.191 68.868 -0.033 0.000 0.885 133 T HN 0.210 nan 8.240 nan 0.000 0.534 134 P HA 0.217 nan 4.420 nan 0.000 0.274 134 P C -0.386 176.872 177.300 -0.069 0.000 1.237 134 P CA -0.509 62.569 63.100 -0.036 0.000 0.793 134 P CB 0.657 32.334 31.700 -0.039 0.000 0.977 135 D N 1.228 121.593 120.400 -0.057 0.000 2.608 135 D HA 0.127 4.765 4.640 -0.002 0.000 0.224 135 D C -0.020 176.230 176.300 -0.083 0.000 1.123 135 D CA -0.086 53.880 54.000 -0.055 0.000 1.030 135 D CB -1.023 39.760 40.800 -0.028 0.000 1.093 135 D HN 0.213 nan 8.370 nan 0.000 0.497 136 L N 2.831 123.962 121.223 -0.154 0.000 2.513 136 L HA 0.040 4.379 4.340 -0.002 0.000 0.272 136 L C 1.020 177.844 176.870 -0.076 0.000 1.187 136 L CA 0.086 54.752 54.840 -0.291 0.000 0.895 136 L CB 0.442 42.196 42.059 -0.509 0.000 1.147 136 L HN 0.252 nan 8.230 nan 0.000 0.483 137 Q N 0.000 119.835 119.800 0.058 0.000 2.315 137 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 137 Q CA 0.000 55.893 55.803 0.150 0.000 1.022 137 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481