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 3b6f_1_H DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.597 176.600 -0.006 0.000 0.988 24 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 24 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 25 K N 0.758 121.155 120.400 -0.005 0.000 2.458 25 K HA 0.114 4.434 4.320 -0.001 0.000 0.194 25 K C 1.350 177.948 176.600 -0.005 0.000 1.024 25 K CA 0.163 56.447 56.287 -0.005 0.000 1.108 25 K CB 0.180 32.677 32.500 -0.005 0.000 0.846 25 K HN 0.071 nan 8.250 nan 0.000 0.518 26 R N 1.509 122.006 120.500 -0.004 0.000 2.078 26 R HA 0.075 4.414 4.340 -0.001 0.000 0.224 26 R C 0.827 177.125 176.300 -0.003 0.000 1.149 26 R CA 0.975 57.073 56.100 -0.003 0.000 0.916 26 R CB 0.136 30.434 30.300 -0.003 0.000 0.821 26 R HN 0.044 nan 8.270 nan 0.000 0.434 27 R N 1.408 121.906 120.500 -0.003 0.000 2.823 27 R HA 0.036 4.375 4.340 -0.001 0.000 0.250 27 R C 0.520 176.817 176.300 -0.004 0.000 1.332 27 R CA 0.223 56.322 56.100 -0.003 0.000 1.259 27 R CB 0.004 30.303 30.300 -0.003 0.000 1.225 27 R HN 0.272 nan 8.270 nan 0.000 0.545 28 K N 0.844 121.241 120.400 -0.005 0.000 2.410 28 K HA 0.073 4.392 4.320 -0.001 0.000 0.200 28 K C -0.327 176.268 176.600 -0.008 0.000 1.023 28 K CA 0.082 56.365 56.287 -0.007 0.000 1.149 28 K CB 0.479 32.975 32.500 -0.008 0.000 0.859 28 K HN -0.018 nan 8.250 nan 0.000 0.514 29 T N 2.457 117.008 114.554 -0.006 0.000 2.736 29 T HA 0.018 4.367 4.350 -0.001 0.000 0.275 29 T C 0.197 174.892 174.700 -0.008 0.000 0.962 29 T CA 0.418 62.514 62.100 -0.006 0.000 1.214 29 T CB 0.024 68.890 68.868 -0.004 0.000 0.904 29 T HN 0.180 nan 8.240 nan 0.000 0.529 30 R N 2.587 123.080 120.500 -0.012 0.000 2.590 30 R HA 0.177 4.516 4.340 -0.001 0.000 0.274 30 R C 0.451 176.741 176.300 -0.016 0.000 1.061 30 R CA -0.255 55.835 56.100 -0.015 0.000 1.081 30 R CB 0.316 30.604 30.300 -0.020 0.000 0.984 30 R HN 0.249 nan 8.270 nan 0.000 0.448 31 K N 3.078 123.468 120.400 -0.016 0.000 2.459 31 K HA 0.048 4.367 4.320 -0.001 0.000 0.218 31 K C -0.893 175.691 176.600 -0.027 0.000 1.067 31 K CA -0.327 55.950 56.287 -0.015 0.000 1.045 31 K CB 0.258 32.756 32.500 -0.004 0.000 1.623 31 K HN 0.507 nan 8.250 nan 0.000 0.509 32 E N 1.187 121.359 120.200 -0.047 0.000 2.299 32 E HA 0.185 4.535 4.350 -0.001 0.000 0.272 32 E C -0.538 175.988 176.600 -0.122 0.000 1.043 32 E CA -0.378 55.978 56.400 -0.073 0.000 0.895 32 E CB 0.681 30.332 29.700 -0.081 0.000 1.011 32 E HN 0.380 nan 8.360 nan 0.000 0.432 33 S N 2.527 118.168 115.700 -0.099 0.000 2.667 33 S HA 0.284 4.754 4.470 -0.001 0.000 0.292 33 S C -0.033 174.533 174.600 -0.058 0.000 1.126 33 S CA -0.889 57.249 58.200 -0.104 0.000 0.881 33 S CB 0.357 63.584 63.200 0.044 0.000 1.132 33 S HN 0.555 nan 8.310 nan 0.000 0.492 34 Y N 0.410 120.796 120.300 0.144 0.000 2.519 34 Y HA 0.269 4.819 4.550 -0.001 0.000 0.287 34 Y C 2.686 178.739 175.900 0.254 0.000 1.128 34 Y CA 0.262 58.527 58.100 0.275 0.000 1.282 34 Y CB -1.151 37.395 38.460 0.144 0.000 1.027 34 Y HN 0.844 nan 8.280 nan 0.000 0.551 35 A N 1.774 124.764 122.820 0.283 0.000 1.935 35 A HA -0.344 3.976 4.320 -0.001 0.000 0.224 35 A C 2.183 179.850 177.584 0.138 0.000 1.324 35 A CA 2.921 55.068 52.037 0.183 0.000 0.686 35 A CB -1.430 17.639 19.000 0.116 0.000 0.837 35 A HN 0.670 nan 8.150 nan 0.000 0.481 36 I N -4.128 116.443 120.570 0.003 0.000 2.179 36 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 36 I C 2.374 178.450 176.117 -0.069 0.000 1.088 36 I CA 1.910 63.138 61.300 -0.121 0.000 1.357 36 I CB -0.874 36.918 38.000 -0.347 0.000 1.051 36 I HN 0.339 nan 8.210 nan 0.000 0.409 37 Y N 1.468 121.832 120.300 0.107 0.000 2.274 37 Y HA -0.109 4.440 4.550 -0.001 0.000 0.290 37 Y C 2.668 178.636 175.900 0.115 0.000 1.145 37 Y CA 1.257 59.419 58.100 0.105 0.000 1.203 37 Y CB -0.766 37.761 38.460 0.110 0.000 0.984 37 Y HN 0.009 nan 8.280 nan 0.000 0.533 38 V N -1.217 118.865 119.914 0.281 0.000 2.427 38 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 38 V C 1.865 178.037 176.094 0.129 0.000 1.051 38 V CA 1.729 64.137 62.300 0.181 0.000 1.048 38 V CB -0.855 31.066 31.823 0.164 0.000 0.666 38 V HN 0.412 nan 8.190 nan 0.000 0.456 39 Y N 0.850 121.182 120.300 0.053 0.000 2.263 39 Y HA -0.170 4.380 4.550 -0.001 0.000 0.292 39 Y C 2.578 178.493 175.900 0.025 0.000 1.130 39 Y CA 1.626 59.742 58.100 0.027 0.000 1.179 39 Y CB 0.007 38.470 38.460 0.006 0.000 0.998 39 Y HN 0.136 nan 8.280 nan 0.000 0.532 40 K N -0.636 119.909 120.400 0.241 0.000 2.034 40 K HA -0.228 4.091 4.320 -0.001 0.000 0.214 40 K C 1.850 178.513 176.600 0.104 0.000 1.051 40 K CA 2.044 58.428 56.287 0.161 0.000 0.931 40 K CB -0.598 31.984 32.500 0.137 0.000 0.715 40 K HN 0.168 nan 8.250 nan 0.000 0.446 41 V N 1.604 121.570 119.914 0.087 0.000 2.427 41 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 41 V C 2.115 178.193 176.094 -0.026 0.000 1.051 41 V CA 1.182 63.502 62.300 0.033 0.000 1.048 41 V CB -0.396 31.451 31.823 0.040 0.000 0.666 41 V HN 0.287 nan 8.190 nan 0.000 0.456 42 L N 0.065 121.248 121.223 -0.067 0.000 2.351 42 L HA -0.177 4.162 4.340 -0.001 0.000 0.220 42 L C 2.150 178.947 176.870 -0.122 0.000 1.127 42 L CA 1.896 56.636 54.840 -0.168 0.000 0.786 42 L CB -0.460 41.338 42.059 -0.435 0.000 0.914 42 L HN 0.213 nan 8.230 nan 0.000 0.443 43 K N -1.392 118.976 120.400 -0.053 0.000 2.313 43 K HA 0.098 4.418 4.320 -0.001 0.000 0.197 43 K C 1.750 178.339 176.600 -0.018 0.000 1.061 43 K CA 0.372 56.654 56.287 -0.009 0.000 0.980 43 K CB -0.017 32.515 32.500 0.053 0.000 0.888 43 K HN 0.427 nan 8.250 nan 0.000 0.502 44 Q N 1.342 121.124 119.800 -0.030 0.000 2.541 44 Q HA -0.061 4.278 4.340 -0.001 0.000 0.215 44 Q C 1.459 177.408 176.000 -0.085 0.000 0.977 44 Q CA 0.807 56.587 55.803 -0.038 0.000 0.934 44 Q CB 0.107 28.831 28.738 -0.023 0.000 0.988 44 Q HN 0.211 nan 8.270 nan 0.000 0.521 45 V N -5.756 114.067 119.914 -0.151 0.000 3.245 45 V HA 0.159 4.278 4.120 -0.001 0.000 0.246 45 V C 0.237 176.142 176.094 -0.314 0.000 1.487 45 V CA -0.245 61.885 62.300 -0.284 0.000 1.154 45 V CB 0.503 32.052 31.823 -0.458 0.000 0.971 45 V HN 0.124 nan 8.190 nan 0.000 0.443 46 H N 1.764 120.808 119.070 -0.043 0.000 2.423 46 H HA 0.482 5.037 4.556 -0.001 0.000 0.237 46 H C -2.494 172.808 175.328 -0.044 0.000 1.391 46 H CA -2.183 53.837 56.048 -0.047 0.000 1.453 46 H CB 1.188 30.912 29.762 -0.064 0.000 1.484 46 H HN 0.312 nan 8.280 nan 0.000 0.505 47 P HA -0.009 nan 4.420 nan 0.000 0.233 47 P C 0.013 177.346 177.300 0.056 0.000 1.167 47 P CA 0.788 63.919 63.100 0.052 0.000 0.770 47 P CB 0.497 32.222 31.700 0.043 0.000 0.837 48 D N -0.824 119.606 120.400 0.050 0.000 3.018 48 D HA 0.182 4.822 4.640 -0.001 0.000 0.331 48 D C -0.495 175.816 176.300 0.018 0.000 1.334 48 D CA 0.107 54.130 54.000 0.038 0.000 0.900 48 D CB -0.156 40.660 40.800 0.027 0.000 1.059 48 D HN -0.053 nan 8.370 nan 0.000 0.498 49 T N -0.891 113.668 114.554 0.009 0.000 2.886 49 T HA 0.697 5.046 4.350 -0.001 0.000 0.292 49 T C 0.490 175.172 174.700 -0.031 0.000 1.012 49 T CA -1.004 61.078 62.100 -0.031 0.000 0.982 49 T CB 2.054 70.884 68.868 -0.063 0.000 1.018 49 T HN 0.100 nan 8.240 nan 0.000 0.451 50 G N 1.023 109.821 108.800 -0.002 0.000 2.451 50 G HA2 0.727 4.686 3.960 -0.001 0.000 0.303 50 G HA3 0.727 4.686 3.960 -0.001 0.000 0.303 50 G C -1.052 173.845 174.900 -0.005 0.000 1.166 50 G CA -0.701 44.425 45.100 0.043 0.000 0.884 50 G HN 0.891 nan 8.290 nan 0.000 0.514 51 I N 0.787 121.382 120.570 0.043 0.000 2.599 51 I HA 0.276 4.446 4.170 -0.001 0.000 0.285 51 I C 0.196 176.350 176.117 0.062 0.000 1.168 51 I CA -0.691 60.619 61.300 0.017 0.000 1.060 51 I CB 1.485 39.459 38.000 -0.043 0.000 1.249 51 I HN 0.618 nan 8.210 nan 0.000 0.442 52 S N 4.120 119.842 115.700 0.037 0.000 2.563 52 S HA 0.056 4.526 4.470 -0.001 0.000 0.284 52 S C 1.062 175.691 174.600 0.048 0.000 1.331 52 S CA -0.277 57.947 58.200 0.040 0.000 1.047 52 S CB 1.365 64.579 63.200 0.024 0.000 0.859 52 S HN 0.709 nan 8.310 nan 0.000 0.514 53 S N 1.479 117.208 115.700 0.048 0.000 2.469 53 S HA -0.048 4.421 4.470 -0.001 0.000 0.238 53 S C 1.709 176.335 174.600 0.044 0.000 0.998 53 S CA 0.729 58.959 58.200 0.050 0.000 0.957 53 S CB -0.192 63.032 63.200 0.040 0.000 0.764 53 S HN 0.650 nan 8.310 nan 0.000 0.514 54 K N 0.816 121.237 120.400 0.035 0.000 2.211 54 K HA 0.191 4.511 4.320 -0.001 0.000 0.201 54 K C 2.211 178.830 176.600 0.031 0.000 1.052 54 K CA 0.802 57.108 56.287 0.031 0.000 0.973 54 K CB -0.135 32.380 32.500 0.024 0.000 0.766 54 K HN 0.303 nan 8.250 nan 0.000 0.466 55 A N 1.066 123.902 122.820 0.026 0.000 2.066 55 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 55 A C 2.002 179.602 177.584 0.027 0.000 1.157 55 A CA 0.986 53.034 52.037 0.018 0.000 0.670 55 A CB -0.209 18.794 19.000 0.005 0.000 0.804 55 A HN 0.212 nan 8.150 nan 0.000 0.453 56 M N -0.598 119.029 119.600 0.045 0.000 2.193 56 M HA 0.047 4.527 4.480 -0.001 0.000 0.265 56 M C 2.061 178.406 176.300 0.075 0.000 1.071 56 M CA 2.053 57.393 55.300 0.066 0.000 1.140 56 M CB -0.839 31.815 32.600 0.091 0.000 1.369 56 M HN 0.229 nan 8.290 nan 0.000 0.423 57 S N 0.350 116.090 115.700 0.066 0.000 2.402 57 S HA -0.109 4.361 4.470 -0.001 0.000 0.233 57 S C 1.808 176.453 174.600 0.075 0.000 1.030 57 S CA 1.475 59.717 58.200 0.070 0.000 1.003 57 S CB -0.460 62.773 63.200 0.055 0.000 0.813 57 S HN 0.540 nan 8.310 nan 0.000 0.477 58 I N 1.479 122.087 120.570 0.063 0.000 2.163 58 I HA -0.096 4.074 4.170 -0.001 0.000 0.240 58 I C 2.259 178.434 176.117 0.097 0.000 1.081 58 I CA 1.234 62.575 61.300 0.068 0.000 1.353 58 I CB -1.328 36.697 38.000 0.042 0.000 1.054 58 I HN 0.370 nan 8.210 nan 0.000 0.407 59 M N 0.153 119.801 119.600 0.080 0.000 2.358 59 M HA -0.178 4.302 4.480 -0.001 0.000 0.264 59 M C 1.791 178.181 176.300 0.149 0.000 1.064 59 M CA 1.269 56.629 55.300 0.099 0.000 1.093 59 M CB -1.755 30.871 32.600 0.043 0.000 1.401 59 M HN 0.288 nan 8.290 nan 0.000 0.440 60 N N 0.101 118.886 118.700 0.141 0.000 2.300 60 N HA -0.017 4.723 4.740 -0.001 0.000 0.179 60 N C 1.512 177.092 175.510 0.118 0.000 1.016 60 N CA 0.932 54.082 53.050 0.167 0.000 0.876 60 N CB 0.172 38.795 38.487 0.226 0.000 0.979 60 N HN 0.147 nan 8.380 nan 0.000 0.432 61 S N -0.346 115.424 115.700 0.116 0.000 2.481 61 S HA -0.031 4.439 4.470 -0.001 0.000 0.231 61 S C 1.261 175.911 174.600 0.084 0.000 0.996 61 S CA 0.272 58.527 58.200 0.091 0.000 0.942 61 S CB -0.256 62.997 63.200 0.088 0.000 0.768 61 S HN 0.384 nan 8.310 nan 0.000 0.520 62 F N 2.855 122.786 119.950 -0.033 0.000 2.016 62 F HA -0.117 4.410 4.527 -0.001 0.000 0.290 62 F C 2.146 177.887 175.800 -0.098 0.000 1.166 62 F CA 1.402 59.371 58.000 -0.053 0.000 1.156 62 F CB -0.922 38.045 39.000 -0.054 0.000 0.995 62 F HN -0.024 nan 8.300 nan 0.000 0.477 63 V N 1.522 121.259 119.914 -0.296 0.000 2.324 63 V HA -0.378 3.741 4.120 -0.001 0.000 0.250 63 V C 2.333 178.145 176.094 -0.470 0.000 1.060 63 V CA 2.155 64.118 62.300 -0.562 0.000 1.042 63 V CB -1.298 30.147 31.823 -0.629 0.000 0.650 63 V HN 0.470 nan 8.190 nan 0.000 0.450 64 N N 0.468 118.964 118.700 -0.339 0.000 2.037 64 N HA -0.252 4.487 4.740 -0.001 0.000 0.196 64 N C 1.770 177.274 175.510 -0.010 0.000 1.034 64 N CA 2.249 55.273 53.050 -0.044 0.000 0.861 64 N CB -0.485 38.053 38.487 0.084 0.000 1.039 64 N HN 0.629 nan 8.380 nan 0.000 0.427 65 D N 0.467 120.804 120.400 -0.105 0.000 2.104 65 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 65 D C 1.890 178.093 176.300 -0.162 0.000 0.994 65 D CA 0.783 54.717 54.000 -0.110 0.000 0.830 65 D CB 0.003 40.732 40.800 -0.118 0.000 0.959 65 D HN 0.027 nan 8.370 nan 0.000 0.452 66 V N 0.430 120.151 119.914 -0.323 0.000 2.626 66 V HA -0.131 3.989 4.120 -0.001 0.000 0.252 66 V C 2.079 178.095 176.094 -0.129 0.000 1.067 66 V CA 1.176 63.287 62.300 -0.316 0.000 1.081 66 V CB -0.763 30.712 31.823 -0.580 0.000 0.686 66 V HN 0.181 nan 8.190 nan 0.000 0.468 67 F N 1.587 121.405 119.950 -0.220 0.000 2.039 67 F HA -0.088 4.438 4.527 -0.001 0.000 0.294 67 F C 2.386 178.135 175.800 -0.084 0.000 1.130 67 F CA 1.988 59.913 58.000 -0.125 0.000 1.189 67 F CB -0.481 38.478 39.000 -0.069 0.000 0.983 67 F HN 0.141 nan 8.300 nan 0.000 0.471 68 E N 0.240 120.338 120.200 -0.169 0.000 2.021 68 E HA -0.294 4.056 4.350 -0.001 0.000 0.200 68 E C 2.313 178.783 176.600 -0.218 0.000 1.015 68 E CA 1.758 58.012 56.400 -0.243 0.000 0.824 68 E CB -0.360 29.297 29.700 -0.072 0.000 0.762 68 E HN 0.347 nan 8.360 nan 0.000 0.454 69 R N 0.281 120.698 120.500 -0.139 0.000 2.196 69 R HA -0.256 4.084 4.340 -0.001 0.000 0.244 69 R C 2.460 178.681 176.300 -0.131 0.000 1.121 69 R CA 2.172 58.204 56.100 -0.113 0.000 0.930 69 R CB -0.728 29.514 30.300 -0.097 0.000 0.890 69 R HN 0.244 nan 8.270 nan 0.000 0.435 70 I N -0.036 120.443 120.570 -0.151 0.000 2.142 70 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 70 I C 2.709 178.713 176.117 -0.189 0.000 1.078 70 I CA 1.283 62.499 61.300 -0.140 0.000 1.343 70 I CB -0.512 37.418 38.000 -0.116 0.000 1.046 70 I HN 0.286 nan 8.210 nan 0.000 0.405 71 A N 1.160 123.793 122.820 -0.313 0.000 1.873 71 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 71 A C 2.462 179.897 177.584 -0.247 0.000 1.193 71 A CA 2.259 54.078 52.037 -0.362 0.000 0.629 71 A CB -1.669 16.928 19.000 -0.672 0.000 0.826 71 A HN 0.475 nan 8.150 nan 0.000 0.447 72 G N -0.739 107.928 108.800 -0.222 0.000 2.442 72 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.219 72 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.219 72 G C 1.458 176.275 174.900 -0.138 0.000 1.141 72 G CA 1.503 46.508 45.100 -0.159 0.000 0.763 72 G HN 0.599 nan 8.290 nan 0.000 0.554 73 E N 0.957 121.087 120.200 -0.117 0.000 2.072 73 E HA 0.100 4.449 4.350 -0.001 0.000 0.191 73 E C 2.612 179.155 176.600 -0.094 0.000 0.985 73 E CA 1.351 57.705 56.400 -0.076 0.000 0.801 73 E CB -0.523 29.146 29.700 -0.051 0.000 0.750 73 E HN 0.274 nan 8.360 nan 0.000 0.452 74 A N -0.257 122.491 122.820 -0.119 0.000 2.014 74 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 74 A C 2.341 179.817 177.584 -0.179 0.000 1.163 74 A CA 1.503 53.467 52.037 -0.122 0.000 0.652 74 A CB -0.689 18.244 19.000 -0.111 0.000 0.808 74 A HN 0.295 nan 8.150 nan 0.000 0.449 75 S N -0.641 114.935 115.700 -0.206 0.000 2.387 75 S HA -0.112 4.357 4.470 -0.001 0.000 0.226 75 S C 2.141 176.478 174.600 -0.439 0.000 1.026 75 S CA 1.222 59.263 58.200 -0.266 0.000 0.972 75 S CB -0.242 62.838 63.200 -0.200 0.000 0.814 75 S HN 0.620 nan 8.310 nan 0.000 0.477 76 R N 0.371 120.645 120.500 -0.377 0.000 2.075 76 R HA 0.162 4.501 4.340 -0.001 0.000 0.232 76 R C 2.165 177.933 176.300 -0.886 0.000 1.126 76 R CA 1.196 56.959 56.100 -0.563 0.000 0.963 76 R CB -0.409 29.751 30.300 -0.233 0.000 0.858 76 R HN 0.351 nan 8.270 nan 0.000 0.435 77 L N 0.387 121.370 121.223 -0.400 0.000 2.450 77 L HA -0.126 4.214 4.340 -0.001 0.000 0.224 77 L C 2.153 178.899 176.870 -0.208 0.000 1.149 77 L CA 0.450 55.197 54.840 -0.156 0.000 0.816 77 L CB -0.319 41.735 42.059 -0.007 0.000 0.932 77 L HN 0.289 nan 8.230 nan 0.000 0.449 78 A N -0.017 122.579 122.820 -0.373 0.000 1.819 78 A HA -0.225 4.094 4.320 -0.001 0.000 0.215 78 A C 1.925 179.386 177.584 -0.204 0.000 1.226 78 A CA 1.579 53.454 52.037 -0.271 0.000 0.608 78 A CB -1.043 17.765 19.000 -0.321 0.000 0.877 78 A HN 0.500 nan 8.150 nan 0.000 0.452 79 H N -1.902 117.026 119.070 -0.237 0.000 2.426 79 H HA -0.221 4.335 4.556 0.000 0.000 0.298 79 H C 1.900 177.199 175.328 -0.050 0.000 1.107 79 H CA 1.605 57.561 56.048 -0.152 0.000 1.298 79 H CB -0.351 29.312 29.762 -0.166 0.000 1.377 79 H HN 0.607 nan 8.280 nan 0.000 0.519 80 Y N 1.079 121.418 120.300 0.066 0.000 2.193 80 Y HA -0.201 4.349 4.550 -0.001 0.000 0.285 80 Y C 1.799 177.716 175.900 0.028 0.000 1.166 80 Y CA 0.973 59.093 58.100 0.033 0.000 1.181 80 Y CB -0.348 38.112 38.460 0.001 0.000 0.976 80 Y HN 0.368 nan 8.280 nan 0.000 0.520 81 N N 0.189 118.992 118.700 0.172 0.000 2.235 81 N HA 0.019 4.758 4.740 -0.001 0.000 0.209 81 N C -0.410 175.143 175.510 0.072 0.000 1.122 81 N CA 0.131 53.242 53.050 0.102 0.000 0.845 81 N CB 0.168 38.701 38.487 0.077 0.000 1.004 81 N HN 0.272 nan 8.380 nan 0.000 0.499 82 K N 1.175 121.625 120.400 0.083 0.000 3.653 82 K HA -0.175 4.144 4.320 -0.001 0.000 0.275 82 K C -0.414 176.218 176.600 0.054 0.000 0.962 82 K CA 0.624 56.950 56.287 0.065 0.000 0.773 82 K CB -0.676 31.851 32.500 0.044 0.000 1.463 82 K HN 0.179 nan 8.250 nan 0.000 0.450 83 R N -0.372 120.165 120.500 0.062 0.000 2.902 83 R HA 0.491 4.830 4.340 -0.001 0.000 0.258 83 R C 1.069 177.406 176.300 0.062 0.000 1.071 83 R CA -0.256 55.868 56.100 0.039 0.000 1.024 83 R CB 1.648 31.952 30.300 0.007 0.000 1.184 83 R HN 0.338 nan 8.270 nan 0.000 0.492 84 S N -2.171 113.548 115.700 0.033 0.000 2.597 84 S HA 0.052 4.521 4.470 -0.001 0.000 0.275 84 S C 0.089 174.697 174.600 0.013 0.000 1.040 84 S CA -0.321 57.901 58.200 0.036 0.000 1.187 84 S CB 0.548 63.765 63.200 0.029 0.000 0.988 84 S HN 0.455 nan 8.310 nan 0.000 0.490 85 T N 3.714 118.271 114.554 0.005 0.000 2.738 85 T HA 0.524 4.873 4.350 -0.001 0.000 0.298 85 T C -0.110 174.582 174.700 -0.013 0.000 0.962 85 T CA -0.211 61.888 62.100 -0.001 0.000 0.972 85 T CB 0.594 69.464 68.868 0.004 0.000 0.928 85 T HN 0.272 nan 8.240 nan 0.000 0.474 86 I N 4.838 125.394 120.570 -0.023 0.000 2.471 86 I HA 0.064 4.234 4.170 -0.001 0.000 0.294 86 I C 1.540 177.646 176.117 -0.019 0.000 1.123 86 I CA -0.225 61.055 61.300 -0.034 0.000 1.336 86 I CB -0.075 37.895 38.000 -0.049 0.000 1.430 86 I HN 0.669 nan 8.210 nan 0.000 0.533 87 T N 1.307 115.852 114.554 -0.014 0.000 2.874 87 T HA 0.138 4.488 4.350 -0.001 0.000 0.281 87 T C 1.440 176.136 174.700 -0.008 0.000 0.994 87 T CA -0.255 61.842 62.100 -0.005 0.000 1.015 87 T CB 1.527 70.396 68.868 0.001 0.000 1.028 87 T HN 0.621 nan 8.240 nan 0.000 0.523 88 S N 1.262 116.961 115.700 -0.001 0.000 2.387 88 S HA -0.272 4.197 4.470 -0.001 0.000 0.230 88 S C 2.030 176.628 174.600 -0.004 0.000 1.035 88 S CA 1.185 59.384 58.200 -0.002 0.000 1.014 88 S CB -0.836 62.369 63.200 0.008 0.000 0.836 88 S HN 0.848 nan 8.310 nan 0.000 0.466 89 R N 1.608 122.107 120.500 -0.001 0.000 2.143 89 R HA -0.214 4.125 4.340 -0.001 0.000 0.239 89 R C 2.066 178.362 176.300 -0.007 0.000 1.126 89 R CA 2.221 58.321 56.100 -0.001 0.000 0.927 89 R CB -0.528 29.773 30.300 0.001 0.000 0.860 89 R HN 0.443 nan 8.270 nan 0.000 0.433 90 E N -0.010 120.182 120.200 -0.013 0.000 2.396 90 E HA -0.152 4.197 4.350 -0.001 0.000 0.200 90 E C 1.576 178.159 176.600 -0.029 0.000 1.023 90 E CA 0.659 57.047 56.400 -0.020 0.000 0.857 90 E CB 0.012 29.692 29.700 -0.033 0.000 0.775 90 E HN 0.379 nan 8.360 nan 0.000 0.525 91 I N 0.148 120.702 120.570 -0.027 0.000 2.339 91 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 91 I C 2.338 178.443 176.117 -0.019 0.000 1.096 91 I CA 1.020 62.301 61.300 -0.030 0.000 1.408 91 I CB -0.874 37.111 38.000 -0.026 0.000 1.092 91 I HN 0.222 nan 8.210 nan 0.000 0.423 92 Q N 0.711 120.505 119.800 -0.010 0.000 1.998 92 Q HA -0.250 4.089 4.340 -0.001 0.000 0.209 92 Q C 2.080 178.076 176.000 -0.006 0.000 1.002 92 Q CA 3.450 59.250 55.803 -0.005 0.000 0.858 92 Q CB -0.059 28.678 28.738 -0.001 0.000 0.932 92 Q HN 0.431 nan 8.270 nan 0.000 0.416 93 T N 0.849 115.399 114.554 -0.006 0.000 2.665 93 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 93 T C 1.838 176.534 174.700 -0.007 0.000 1.035 93 T CA 1.498 63.596 62.100 -0.004 0.000 1.151 93 T CB -0.748 68.122 68.868 0.002 0.000 0.862 93 T HN 0.526 nan 8.240 nan 0.000 0.438 94 A N 1.176 123.987 122.820 -0.015 0.000 1.884 94 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 94 A C 2.638 180.208 177.584 -0.022 0.000 1.197 94 A CA 2.176 54.198 52.037 -0.024 0.000 0.637 94 A CB -1.214 17.758 19.000 -0.048 0.000 0.827 94 A HN 0.398 nan 8.150 nan 0.000 0.450 95 V N -0.697 119.205 119.914 -0.019 0.000 2.453 95 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 95 V C 2.525 178.616 176.094 -0.004 0.000 1.048 95 V CA 2.008 64.301 62.300 -0.012 0.000 1.049 95 V CB -0.885 30.935 31.823 -0.004 0.000 0.672 95 V HN 0.507 nan 8.190 nan 0.000 0.457 96 R N -0.149 120.349 120.500 -0.004 0.000 2.094 96 R HA -0.139 4.201 4.340 -0.001 0.000 0.239 96 R C 2.331 178.628 176.300 -0.004 0.000 1.137 96 R CA 1.716 57.814 56.100 -0.004 0.000 0.943 96 R CB -0.450 29.847 30.300 -0.005 0.000 0.850 96 R HN 0.378 nan 8.270 nan 0.000 0.433 97 L N 0.356 121.576 121.223 -0.005 0.000 2.265 97 L HA -0.198 4.141 4.340 -0.001 0.000 0.215 97 L C 2.085 178.951 176.870 -0.006 0.000 1.117 97 L CA 0.975 55.812 54.840 -0.006 0.000 0.782 97 L CB -0.130 41.927 42.059 -0.003 0.000 0.914 97 L HN 0.280 nan 8.230 nan 0.000 0.441 98 L N -1.345 119.873 121.223 -0.008 0.000 2.200 98 L HA 0.098 4.438 4.340 -0.001 0.000 0.200 98 L C 0.775 177.645 176.870 -0.000 0.000 1.072 98 L CA 0.515 55.349 54.840 -0.010 0.000 0.787 98 L CB 0.384 42.430 42.059 -0.021 0.000 0.957 98 L HN -0.008 nan 8.230 nan 0.000 0.459 99 L N 1.042 122.269 121.223 0.007 0.000 2.307 99 L HA 0.361 4.700 4.340 -0.001 0.000 0.282 99 L C -2.208 174.675 176.870 0.022 0.000 1.051 99 L CA -1.848 53.004 54.840 0.021 0.000 0.804 99 L CB 0.832 42.910 42.059 0.031 0.000 1.197 99 L HN -0.032 nan 8.230 nan 0.000 0.431 100 P HA 0.270 nan 4.420 nan 0.000 0.286 100 P C 0.452 177.769 177.300 0.029 0.000 1.269 100 P CA 0.126 63.241 63.100 0.024 0.000 0.787 100 P CB 1.387 33.103 31.700 0.026 0.000 0.920 101 G N 3.470 112.281 108.800 0.018 0.000 2.602 101 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.306 101 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.306 101 G C 1.108 176.019 174.900 0.018 0.000 1.301 101 G CA 0.955 46.063 45.100 0.014 0.000 0.974 101 G HN 0.565 nan 8.290 nan 0.000 0.547 102 E N -0.501 119.713 120.200 0.024 0.000 2.113 102 E HA -0.225 4.125 4.350 -0.001 0.000 0.210 102 E C 2.543 179.200 176.600 0.096 0.000 1.040 102 E CA 2.618 59.034 56.400 0.026 0.000 0.847 102 E CB -0.367 29.381 29.700 0.081 0.000 0.755 102 E HN 0.903 nan 8.360 nan 0.000 0.459 103 L N 0.072 121.387 121.223 0.154 0.000 2.197 103 L HA -0.178 4.162 4.340 -0.001 0.000 0.215 103 L C 2.036 179.005 176.870 0.165 0.000 1.095 103 L CA 2.272 57.234 54.840 0.203 0.000 0.764 103 L CB -0.856 41.267 42.059 0.108 0.000 0.897 103 L HN 0.291 nan 8.230 nan 0.000 0.436 104 A N -0.532 122.337 122.820 0.081 0.000 1.840 104 A HA -0.196 4.123 4.320 -0.001 0.000 0.214 104 A C 2.367 179.962 177.584 0.019 0.000 1.198 104 A CA 1.490 53.554 52.037 0.046 0.000 0.608 104 A CB -0.698 18.312 19.000 0.018 0.000 0.839 104 A HN 0.471 nan 8.150 nan 0.000 0.443 105 K N -0.749 119.618 120.400 -0.055 0.000 2.090 105 K HA -0.340 3.980 4.320 -0.001 0.000 0.218 105 K C 1.963 178.482 176.600 -0.135 0.000 1.055 105 K CA 2.332 58.533 56.287 -0.143 0.000 0.941 105 K CB -0.559 31.780 32.500 -0.268 0.000 0.722 105 K HN 0.723 nan 8.250 nan 0.000 0.458 106 H N -0.507 118.567 119.070 0.008 0.000 2.267 106 H HA -0.124 4.431 4.556 -0.001 0.000 0.297 106 H C 2.233 177.567 175.328 0.010 0.000 1.080 106 H CA 1.594 57.646 56.048 0.008 0.000 1.278 106 H CB -0.536 29.230 29.762 0.008 0.000 1.365 106 H HN 0.468 nan 8.280 nan 0.000 0.489 107 A N 1.148 124.060 122.820 0.153 0.000 1.883 107 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 107 A C 2.892 180.506 177.584 0.051 0.000 1.186 107 A CA 1.983 54.072 52.037 0.087 0.000 0.624 107 A CB -1.022 18.023 19.000 0.075 0.000 0.822 107 A HN 0.216 nan 8.150 nan 0.000 0.444 108 V N 0.368 120.302 119.914 0.033 0.000 2.380 108 V HA -0.267 3.853 4.120 -0.001 0.000 0.251 108 V C 2.907 179.010 176.094 0.015 0.000 1.063 108 V CA 2.477 64.785 62.300 0.014 0.000 1.055 108 V CB -1.075 30.747 31.823 -0.002 0.000 0.657 108 V HN 0.791 nan 8.190 nan 0.000 0.455 109 S N -0.399 115.312 115.700 0.018 0.000 2.335 109 S HA -0.230 4.239 4.470 -0.001 0.000 0.216 109 S C 2.021 176.641 174.600 0.033 0.000 1.032 109 S CA 1.437 59.649 58.200 0.021 0.000 1.000 109 S CB -0.449 62.763 63.200 0.019 0.000 0.928 109 S HN 0.561 nan 8.310 nan 0.000 0.434 110 E N 0.767 120.996 120.200 0.048 0.000 2.197 110 E HA -0.167 4.183 4.350 -0.001 0.000 0.205 110 E C 2.009 178.629 176.600 0.034 0.000 1.029 110 E CA 1.555 57.982 56.400 0.045 0.000 0.828 110 E CB -0.984 28.747 29.700 0.052 0.000 0.737 110 E HN 0.721 nan 8.360 nan 0.000 0.464 111 G N -0.573 108.245 108.800 0.030 0.000 2.539 111 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.215 111 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.215 111 G C 1.545 176.459 174.900 0.023 0.000 1.141 111 G CA 0.804 45.919 45.100 0.024 0.000 0.806 111 G HN 0.215 nan 8.290 nan 0.000 0.533 112 T N 0.578 115.145 114.554 0.022 0.000 2.995 112 T HA 0.013 4.362 4.350 -0.001 0.000 0.269 112 T C 2.033 176.749 174.700 0.027 0.000 1.091 112 T CA 1.072 63.185 62.100 0.021 0.000 1.128 112 T CB 0.109 68.986 68.868 0.016 0.000 0.891 112 T HN 0.295 nan 8.240 nan 0.000 0.492 113 K N 1.692 122.109 120.400 0.028 0.000 1.964 113 K HA -0.035 4.284 4.320 -0.001 0.000 0.218 113 K C 2.652 179.276 176.600 0.040 0.000 1.043 113 K CA 1.341 57.647 56.287 0.032 0.000 0.966 113 K CB -0.603 31.916 32.500 0.031 0.000 0.739 113 K HN 0.211 nan 8.250 nan 0.000 0.443 114 A N 1.012 123.856 122.820 0.040 0.000 2.009 114 A HA -0.171 4.148 4.320 -0.001 0.000 0.222 114 A C 2.320 179.947 177.584 0.071 0.000 1.175 114 A CA 2.056 54.123 52.037 0.050 0.000 0.651 114 A CB -0.867 18.153 19.000 0.033 0.000 0.815 114 A HN 0.289 nan 8.150 nan 0.000 0.459 115 V N -0.185 119.764 119.914 0.058 0.000 2.343 115 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 115 V C 2.707 178.860 176.094 0.098 0.000 1.051 115 V CA 2.484 64.829 62.300 0.076 0.000 1.036 115 V CB -1.069 30.784 31.823 0.049 0.000 0.654 115 V HN 0.710 nan 8.190 nan 0.000 0.451 116 T N -0.879 113.716 114.554 0.068 0.000 3.023 116 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 116 T C 1.834 176.568 174.700 0.057 0.000 1.093 116 T CA 1.142 63.275 62.100 0.055 0.000 1.129 116 T CB -0.065 68.824 68.868 0.036 0.000 0.899 116 T HN 0.325 nan 8.240 nan 0.000 0.491 117 K N 1.250 121.694 120.400 0.073 0.000 2.001 117 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 117 K C 1.921 178.578 176.600 0.095 0.000 1.048 117 K CA 1.186 57.517 56.287 0.073 0.000 0.932 117 K CB -0.763 31.784 32.500 0.078 0.000 0.715 117 K HN 0.352 nan 8.250 nan 0.000 0.437 118 Y N 1.194 121.500 120.300 0.009 0.000 2.421 118 Y HA -0.127 4.423 4.550 -0.001 0.000 0.292 118 Y C 1.699 177.604 175.900 0.008 0.000 1.136 118 Y CA 1.815 59.921 58.100 0.009 0.000 1.255 118 Y CB -0.236 38.230 38.460 0.009 0.000 0.991 118 Y HN 0.138 nan 8.280 nan 0.000 0.552 119 T N -1.005 113.584 114.554 0.059 0.000 2.708 119 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 119 T C 2.025 176.685 174.700 -0.067 0.000 1.037 119 T CA 1.828 63.924 62.100 -0.007 0.000 1.146 119 T CB -0.365 68.521 68.868 0.030 0.000 0.865 119 T HN 0.325 nan 8.240 nan 0.000 0.435 120 S N 1.418 117.093 115.700 -0.042 0.000 2.406 120 S HA 0.269 4.738 4.470 -0.001 0.000 0.228 120 S C 1.417 175.965 174.600 -0.086 0.000 1.020 120 S CA 0.386 58.557 58.200 -0.048 0.000 0.965 120 S CB -0.316 62.873 63.200 -0.018 0.000 0.798 120 S HN 0.657 nan 8.310 nan 0.000 0.488 121 A N 1.754 124.496 122.820 -0.130 0.000 2.262 121 A HA 0.460 4.780 4.320 -0.001 0.000 0.273 121 A C 0.543 177.969 177.584 -0.263 0.000 1.202 121 A CA -0.201 51.733 52.037 -0.171 0.000 0.811 121 A CB 0.072 18.983 19.000 -0.149 0.000 1.159 121 A HN 0.228 nan 8.150 nan 0.000 0.505 122 K N 0.000 120.267 120.400 -0.222 0.000 2.780 122 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 122 K CA 0.000 56.173 56.287 -0.189 0.000 0.838 122 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543