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 1j95_1_A DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWSVETA DATA SEQUENCE TTVGYGDLYP VTLWGRCVAV VVMVAGITSF GLVTAALATW FVGREQER 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 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 177.006 176.870 0.226 0.000 1.165 24 L CA 0.000 54.932 54.840 0.153 0.000 0.813 24 L CB 0.000 42.156 42.059 0.161 0.000 0.961 25 H N -2.092 117.102 119.070 0.206 0.000 2.575 25 H HA 0.101 4.657 4.556 -0.000 0.000 0.267 25 H C 1.318 176.755 175.328 0.181 0.000 0.966 25 H CA 0.708 56.859 56.048 0.171 0.000 1.165 25 H CB 0.052 29.908 29.762 0.157 0.000 1.433 25 H HN 0.702 nan 8.280 nan 0.000 0.544 26 W N 1.883 122.936 121.300 -0.410 0.000 3.139 26 W HA 0.259 4.919 4.660 -0.000 0.000 0.260 26 W C 2.540 178.944 176.519 -0.192 0.000 1.312 26 W CA 1.163 58.300 57.345 -0.347 0.000 1.606 26 W CB -0.019 29.191 29.460 -0.417 0.000 1.118 26 W HN 0.348 nan 8.180 nan 0.000 0.675 27 R N 0.172 120.718 120.500 0.077 0.000 2.246 27 R HA 0.440 4.780 4.340 -0.000 0.000 0.199 27 R C 1.764 178.068 176.300 0.006 0.000 0.984 27 R CA 1.252 57.371 56.100 0.032 0.000 1.015 27 R CB -0.975 29.343 30.300 0.030 0.000 0.930 27 R HN 0.150 nan 8.270 nan 0.000 0.475 28 A N -0.079 122.745 122.820 0.006 0.000 2.044 28 A HA 0.566 4.886 4.320 -0.000 0.000 0.213 28 A C 2.579 180.122 177.584 -0.068 0.000 1.169 28 A CA 0.982 53.010 52.037 -0.015 0.000 0.724 28 A CB -0.202 18.808 19.000 0.016 0.000 0.840 28 A HN 0.667 nan 8.150 nan 0.000 0.463 29 A N -0.110 122.640 122.820 -0.117 0.000 1.854 29 A HA 0.225 4.544 4.320 -0.000 0.000 0.214 29 A C 2.304 179.783 177.584 -0.175 0.000 1.192 29 A CA 1.625 53.537 52.037 -0.209 0.000 0.611 29 A CB -1.336 17.430 19.000 -0.389 0.000 0.832 29 A HN 0.707 nan 8.150 nan 0.000 0.442 30 G N -0.751 107.975 108.800 -0.124 0.000 2.509 30 G HA2 0.112 4.072 3.960 -0.000 0.000 0.218 30 G HA3 0.112 4.072 3.960 -0.000 0.000 0.218 30 G C 1.497 176.345 174.900 -0.086 0.000 1.124 30 G CA 1.181 46.221 45.100 -0.100 0.000 0.776 30 G HN 0.751 nan 8.290 nan 0.000 0.547 31 A N 0.876 123.651 122.820 -0.075 0.000 1.969 31 A HA 0.384 4.704 4.320 -0.000 0.000 0.218 31 A C 2.717 180.256 177.584 -0.074 0.000 1.169 31 A CA 1.880 53.881 52.037 -0.060 0.000 0.635 31 A CB -0.463 18.511 19.000 -0.043 0.000 0.810 31 A HN 0.575 nan 8.150 nan 0.000 0.445 32 A N -0.773 121.985 122.820 -0.103 0.000 1.840 32 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 32 A C 2.279 179.782 177.584 -0.135 0.000 1.198 32 A CA 2.147 54.113 52.037 -0.120 0.000 0.608 32 A CB -1.399 17.507 19.000 -0.157 0.000 0.839 32 A HN 0.389 nan 8.150 nan 0.000 0.443 33 T N 0.314 114.769 114.554 -0.165 0.000 2.536 33 T HA -0.240 4.110 4.350 -0.000 0.000 0.263 33 T C 1.887 176.523 174.700 -0.107 0.000 1.115 33 T CA 2.347 64.350 62.100 -0.162 0.000 1.180 33 T CB -0.935 67.842 68.868 -0.151 0.000 0.864 33 T HN 0.159 nan 8.240 nan 0.000 0.419 34 V N 1.633 121.497 119.914 -0.083 0.000 2.231 34 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 34 V C 2.459 178.522 176.094 -0.050 0.000 1.058 34 V CA 1.987 64.253 62.300 -0.057 0.000 1.022 34 V CB -0.905 30.890 31.823 -0.046 0.000 0.640 34 V HN 0.342 nan 8.190 nan 0.000 0.445 35 L N -0.828 120.362 121.223 -0.054 0.000 2.191 35 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 35 L C 2.024 178.867 176.870 -0.046 0.000 1.103 35 L CA 1.765 56.578 54.840 -0.044 0.000 0.769 35 L CB -0.543 41.489 42.059 -0.045 0.000 0.908 35 L HN 0.317 nan 8.230 nan 0.000 0.438 36 L N -1.698 119.487 121.223 -0.063 0.000 2.127 36 L HA 0.002 4.342 4.340 -0.000 0.000 0.203 36 L C 2.289 179.132 176.870 -0.046 0.000 1.080 36 L CA 1.321 56.125 54.840 -0.060 0.000 0.768 36 L CB -0.500 41.507 42.059 -0.086 0.000 0.924 36 L HN 0.049 nan 8.230 nan 0.000 0.444 37 V N 0.063 119.950 119.914 -0.047 0.000 2.660 37 V HA -0.305 3.815 4.120 -0.000 0.000 0.257 37 V C 2.391 178.478 176.094 -0.012 0.000 1.088 37 V CA 2.000 64.283 62.300 -0.028 0.000 1.106 37 V CB -0.784 31.022 31.823 -0.028 0.000 0.686 37 V HN 0.401 nan 8.190 nan 0.000 0.481 38 I N -0.274 120.287 120.570 -0.014 0.000 2.206 38 I HA -0.132 4.038 4.170 -0.000 0.000 0.239 38 I C 2.318 178.440 176.117 0.008 0.000 1.078 38 I CA 1.069 62.369 61.300 -0.000 0.000 1.367 38 I CB -0.466 37.531 38.000 -0.005 0.000 1.078 38 I HN 0.119 nan 8.210 nan 0.000 0.413 39 V N 1.390 121.300 119.914 -0.007 0.000 2.546 39 V HA -0.279 3.841 4.120 -0.000 0.000 0.254 39 V C 2.297 178.387 176.094 -0.006 0.000 1.076 39 V CA 1.587 63.882 62.300 -0.010 0.000 1.087 39 V CB -0.884 30.920 31.823 -0.031 0.000 0.674 39 V HN 0.350 nan 8.190 nan 0.000 0.470 40 L N -0.737 120.480 121.223 -0.010 0.000 1.982 40 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 40 L C 2.497 179.399 176.870 0.055 0.000 1.078 40 L CA 1.560 56.398 54.840 -0.004 0.000 0.749 40 L CB -0.694 41.358 42.059 -0.012 0.000 0.894 40 L HN 0.245 nan 8.230 nan 0.000 0.436 41 L N -0.045 121.213 121.223 0.058 0.000 2.051 41 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 41 L C 2.855 179.804 176.870 0.132 0.000 1.076 41 L CA 1.364 56.258 54.840 0.090 0.000 0.758 41 L CB -1.081 41.012 42.059 0.057 0.000 0.890 41 L HN 0.333 nan 8.230 nan 0.000 0.433 42 A N 0.860 123.740 122.820 0.099 0.000 1.827 42 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 42 A C 2.424 180.088 177.584 0.133 0.000 1.212 42 A CA 2.008 54.114 52.037 0.115 0.000 0.624 42 A CB -1.549 17.490 19.000 0.064 0.000 0.853 42 A HN 0.413 nan 8.150 nan 0.000 0.450 43 G N -1.352 107.505 108.800 0.095 0.000 2.448 43 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 43 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 43 G C 1.860 176.885 174.900 0.209 0.000 1.127 43 G CA 1.572 46.744 45.100 0.120 0.000 0.766 43 G HN 0.578 nan 8.290 nan 0.000 0.552 44 S N -0.571 115.254 115.700 0.208 0.000 2.351 44 S HA -0.215 4.255 4.470 -0.000 0.000 0.220 44 S C 2.085 176.827 174.600 0.237 0.000 1.035 44 S CA 1.776 60.133 58.200 0.263 0.000 1.031 44 S CB -0.459 62.864 63.200 0.205 0.000 0.928 44 S HN 0.521 nan 8.310 nan 0.000 0.433 45 Y N 1.824 122.187 120.300 0.105 0.000 2.153 45 Y HA 0.047 4.596 4.550 -0.000 0.000 0.289 45 Y C 2.106 178.051 175.900 0.074 0.000 1.127 45 Y CA 1.589 59.736 58.100 0.079 0.000 1.131 45 Y CB -0.999 37.498 38.460 0.061 0.000 0.995 45 Y HN 0.321 nan 8.280 nan 0.000 0.505 46 L N 1.111 122.286 121.223 -0.081 0.000 2.137 46 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 46 L C 2.140 178.918 176.870 -0.154 0.000 1.085 46 L CA 2.336 57.081 54.840 -0.158 0.000 0.760 46 L CB -1.303 40.757 42.059 0.003 0.000 0.893 46 L HN 0.318 nan 8.230 nan 0.000 0.434 47 A N -1.263 121.518 122.820 -0.065 0.000 1.855 47 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 47 A C 2.333 179.833 177.584 -0.139 0.000 1.195 47 A CA 1.351 53.341 52.037 -0.078 0.000 0.610 47 A CB -1.290 17.715 19.000 0.008 0.000 0.837 47 A HN 0.276 nan 8.150 nan 0.000 0.444 48 V N 0.445 120.288 119.914 -0.119 0.000 2.511 48 V HA -0.289 3.831 4.120 -0.000 0.000 0.257 48 V C 2.324 178.343 176.094 -0.125 0.000 1.088 48 V CA 2.267 64.502 62.300 -0.109 0.000 1.098 48 V CB -0.536 31.271 31.823 -0.027 0.000 0.674 48 V HN 0.550 nan 8.190 nan 0.000 0.470 49 L N -0.229 120.881 121.223 -0.189 0.000 1.993 49 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 49 L C 2.742 179.577 176.870 -0.057 0.000 1.074 49 L CA 1.582 56.333 54.840 -0.148 0.000 0.746 49 L CB -1.049 40.866 42.059 -0.241 0.000 0.896 49 L HN 0.333 nan 8.230 nan 0.000 0.435 50 A N -0.652 122.164 122.820 -0.007 0.000 2.186 50 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 50 A C 2.030 179.639 177.584 0.041 0.000 1.159 50 A CA 1.977 54.084 52.037 0.116 0.000 0.680 50 A CB -0.372 18.804 19.000 0.293 0.000 0.787 50 A HN 0.478 nan 8.150 nan 0.000 0.467 51 E N -0.191 119.981 120.200 -0.046 0.000 2.101 51 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 51 E C 0.993 177.548 176.600 -0.074 0.000 0.950 51 E CA -0.295 56.054 56.400 -0.085 0.000 0.917 51 E CB -0.152 29.444 29.700 -0.173 0.000 0.963 51 E HN 0.365 nan 8.360 nan 0.000 0.476 52 R N -0.106 120.346 120.500 -0.080 0.000 2.870 52 R HA -0.131 4.208 4.340 -0.000 0.000 0.283 52 R C 0.345 176.619 176.300 -0.043 0.000 0.805 52 R CA 1.270 57.334 56.100 -0.059 0.000 1.110 52 R CB -0.803 29.470 30.300 -0.045 0.000 0.900 52 R HN 0.584 nan 8.270 nan 0.000 0.406 53 G N 1.888 110.663 108.800 -0.042 0.000 2.307 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.210 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.210 53 G C 0.049 174.929 174.900 -0.034 0.000 1.005 53 G CA -0.057 45.023 45.100 -0.032 0.000 0.634 53 G HN 0.947 nan 8.290 nan 0.000 0.496 54 A N 1.282 124.078 122.820 -0.039 0.000 2.313 54 A HA 0.730 5.050 4.320 -0.000 0.000 0.261 54 A C -1.684 175.874 177.584 -0.042 0.000 1.090 54 A CA -0.529 51.486 52.037 -0.036 0.000 0.807 54 A CB -0.114 18.866 19.000 -0.033 0.000 1.055 54 A HN 0.231 nan 8.150 nan 0.000 0.492 55 P HA 0.266 nan 4.420 nan 0.000 0.267 55 P C 0.874 178.144 177.300 -0.050 0.000 1.200 55 P CA 1.482 64.561 63.100 -0.034 0.000 0.772 55 P CB 0.377 32.064 31.700 -0.022 0.000 0.855 56 G N 1.156 109.924 108.800 -0.053 0.000 2.269 56 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.277 56 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.277 56 G C 0.480 175.304 174.900 -0.127 0.000 1.008 56 G CA 0.126 45.180 45.100 -0.076 0.000 0.774 56 G HN 0.863 nan 8.290 nan 0.000 0.511 57 A N -1.108 121.644 122.820 -0.112 0.000 2.425 57 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 57 A C 1.051 178.540 177.584 -0.159 0.000 1.084 57 A CA 1.006 52.957 52.037 -0.143 0.000 0.781 57 A CB 0.407 19.344 19.000 -0.105 0.000 1.019 57 A HN 0.604 nan 8.150 nan 0.000 0.490 58 Q N 1.188 120.861 119.800 -0.210 0.000 2.384 58 Q HA 0.214 4.554 4.340 -0.000 0.000 0.264 58 Q C -0.206 175.706 176.000 -0.146 0.000 0.825 58 Q CA 0.003 55.699 55.803 -0.178 0.000 0.984 58 Q CB 0.207 28.798 28.738 -0.246 0.000 1.183 58 Q HN 0.693 nan 8.270 nan 0.000 0.537 59 L N 2.256 123.353 121.223 -0.210 0.000 2.511 59 L HA 0.173 4.513 4.340 -0.000 0.000 0.239 59 L C 0.988 177.787 176.870 -0.120 0.000 1.400 59 L CA 0.135 54.858 54.840 -0.194 0.000 1.226 59 L CB -0.170 41.666 42.059 -0.372 0.000 1.475 59 L HN 0.228 nan 8.230 nan 0.000 0.428 60 I N -1.128 119.400 120.570 -0.069 0.000 2.731 60 I HA 0.002 4.172 4.170 -0.000 0.000 0.260 60 I C 1.015 177.128 176.117 -0.007 0.000 1.138 60 I CA 0.541 61.816 61.300 -0.042 0.000 1.461 60 I CB 0.298 38.276 38.000 -0.037 0.000 1.128 60 I HN 0.364 nan 8.210 nan 0.000 0.438 61 T N -0.751 113.811 114.554 0.013 0.000 2.902 61 T HA 0.222 4.572 4.350 -0.000 0.000 0.280 61 T C 1.042 175.785 174.700 0.071 0.000 0.992 61 T CA 0.139 62.263 62.100 0.041 0.000 1.015 61 T CB 0.832 69.725 68.868 0.042 0.000 1.044 61 T HN 0.269 nan 8.240 nan 0.000 0.520 62 Y N 1.143 121.500 120.300 0.094 0.000 2.184 62 Y HA 0.083 4.633 4.550 -0.000 0.000 0.290 62 Y C -0.057 175.930 175.900 0.145 0.000 1.129 62 Y CA 1.209 59.390 58.100 0.135 0.000 1.144 62 Y CB -2.606 35.941 38.460 0.146 0.000 0.995 62 Y HN 0.644 nan 8.280 nan 0.000 0.513 63 P HA -0.124 nan 4.420 nan 0.000 0.228 63 P C 0.955 178.367 177.300 0.187 0.000 1.151 63 P CA 1.279 64.463 63.100 0.139 0.000 0.770 63 P CB -0.169 31.587 31.700 0.092 0.000 0.786 64 R N 0.195 120.797 120.500 0.170 0.000 2.052 64 R HA 0.120 4.459 4.340 -0.000 0.000 0.224 64 R C 2.454 178.937 176.300 0.306 0.000 1.149 64 R CA 1.215 57.445 56.100 0.217 0.000 0.962 64 R CB -0.929 29.446 30.300 0.124 0.000 0.856 64 R HN 0.059 nan 8.270 nan 0.000 0.433 65 A N 0.997 123.950 122.820 0.221 0.000 2.186 65 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 65 A C 1.910 179.727 177.584 0.389 0.000 1.159 65 A CA 0.983 53.187 52.037 0.278 0.000 0.680 65 A CB -0.311 18.777 19.000 0.147 0.000 0.787 65 A HN 0.219 nan 8.150 nan 0.000 0.467 66 L N -1.262 120.147 121.223 0.311 0.000 2.084 66 L HA 0.001 4.341 4.340 -0.000 0.000 0.202 66 L C 2.274 179.315 176.870 0.286 0.000 1.074 66 L CA 1.749 56.747 54.840 0.263 0.000 0.757 66 L CB -0.618 41.573 42.059 0.221 0.000 0.918 66 L HN 0.708 nan 8.230 nan 0.000 0.444 67 W N -0.691 120.706 121.300 0.163 0.000 2.374 67 W HA -0.280 4.380 4.660 -0.000 0.000 0.288 67 W C 2.105 178.742 176.519 0.197 0.000 1.218 67 W CA 1.430 58.865 57.345 0.151 0.000 1.245 67 W CB -0.705 28.838 29.460 0.138 0.000 1.126 67 W HN 0.481 nan 8.180 nan 0.000 0.545 68 W N 2.941 124.253 121.300 0.021 0.000 2.311 68 W HA -0.323 4.337 4.660 -0.000 0.000 0.326 68 W C 3.010 179.430 176.519 -0.164 0.000 1.239 68 W CA 3.914 61.209 57.345 -0.084 0.000 1.258 68 W CB -0.998 28.488 29.460 0.044 0.000 1.165 68 W HN -0.026 nan 8.180 nan 0.000 0.466 69 S N 0.198 115.702 115.700 -0.327 0.000 2.380 69 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 69 S C 1.810 176.127 174.600 -0.471 0.000 1.043 69 S CA 2.378 60.209 58.200 -0.615 0.000 1.038 69 S CB -1.410 61.656 63.200 -0.223 0.000 0.872 69 S HN 0.216 nan 8.310 nan 0.000 0.456 70 V N 2.885 122.598 119.914 -0.335 0.000 2.295 70 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 70 V C 2.830 178.657 176.094 -0.444 0.000 1.049 70 V CA 2.223 64.337 62.300 -0.310 0.000 1.024 70 V CB -1.019 30.652 31.823 -0.253 0.000 0.648 70 V HN 0.742 nan 8.190 nan 0.000 0.447 71 E N -0.257 119.557 120.200 -0.643 0.000 2.347 71 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 71 E C 1.934 178.243 176.600 -0.485 0.000 1.008 71 E CA 1.459 57.493 56.400 -0.611 0.000 0.852 71 E CB 0.032 29.312 29.700 -0.700 0.000 0.783 71 E HN 0.615 nan 8.360 nan 0.000 0.505 72 T N -0.151 114.056 114.554 -0.580 0.000 2.983 72 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 72 T C 1.708 176.157 174.700 -0.418 0.000 1.037 72 T CA 0.655 62.424 62.100 -0.552 0.000 1.142 72 T CB 0.118 68.406 68.868 -0.967 0.000 0.876 72 T HN 0.276 nan 8.240 nan 0.000 0.455 73 A N 1.780 124.361 122.820 -0.399 0.000 2.168 73 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 73 A C 2.133 179.578 177.584 -0.232 0.000 1.152 73 A CA 1.499 53.384 52.037 -0.253 0.000 0.716 73 A CB -0.718 18.176 19.000 -0.176 0.000 0.794 73 A HN 0.562 nan 8.150 nan 0.000 0.465 74 T N -3.894 110.473 114.554 -0.312 0.000 3.085 74 T HA 0.209 4.559 4.350 -0.000 0.000 0.264 74 T C 0.744 175.222 174.700 -0.369 0.000 1.019 74 T CA 0.917 62.776 62.100 -0.402 0.000 0.910 74 T CB -0.798 67.853 68.868 -0.362 0.000 1.059 74 T HN 1.232 nan 8.240 nan 0.000 0.542 75 T N -0.615 113.751 114.554 -0.313 0.000 4.040 75 T HA -0.240 4.110 4.350 -0.000 0.000 0.341 75 T C 1.003 175.538 174.700 -0.275 0.000 0.758 75 T CA 0.685 62.626 62.100 -0.264 0.000 1.893 75 T CB -2.897 65.836 68.868 -0.226 0.000 1.886 75 T HN 0.365 nan 8.240 nan 0.000 0.833 76 V N 0.663 120.372 119.914 -0.342 0.000 2.300 76 V HA 0.380 4.500 4.120 -0.000 0.000 0.241 76 V C 2.500 178.353 176.094 -0.401 0.000 1.034 76 V CA 1.204 63.249 62.300 -0.424 0.000 1.021 76 V CB -1.247 30.211 31.823 -0.608 0.000 0.662 76 V HN 1.736 nan 8.190 nan 0.000 0.458 77 G N -0.086 108.504 108.800 -0.350 0.000 2.372 77 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.290 77 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.290 77 G C 0.170 175.022 174.900 -0.081 0.000 0.965 77 G CA 0.827 45.828 45.100 -0.165 0.000 1.263 77 G HN 0.558 nan 8.290 nan 0.000 0.498 78 Y N -0.314 120.015 120.300 0.048 0.000 2.384 78 Y HA 0.112 4.662 4.550 -0.000 0.000 0.289 78 Y C 2.497 178.452 175.900 0.091 0.000 1.152 78 Y CA 1.291 59.441 58.100 0.083 0.000 1.258 78 Y CB 0.013 38.565 38.460 0.152 0.000 0.979 78 Y HN 1.338 nan 8.280 nan 0.000 0.549 79 G N 0.529 109.493 108.800 0.273 0.000 2.171 79 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.238 79 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.238 79 G C 0.503 175.606 174.900 0.337 0.000 1.039 79 G CA 0.471 45.701 45.100 0.216 0.000 0.759 79 G HN 0.554 nan 8.290 nan 0.000 0.501 80 D N -1.051 119.580 120.400 0.385 0.000 2.346 80 D HA 0.263 4.903 4.640 -0.000 0.000 0.206 80 D C 0.738 177.227 176.300 0.315 0.000 1.001 80 D CA 0.376 54.566 54.000 0.317 0.000 0.871 80 D CB 0.419 41.391 40.800 0.285 0.000 0.943 80 D HN 0.400 nan 8.370 nan 0.000 0.518 81 L N 0.196 121.666 121.223 0.412 0.000 2.505 81 L HA 0.448 4.788 4.340 -0.000 0.000 0.259 81 L C -1.262 175.845 176.870 0.395 0.000 0.952 81 L CA -1.068 53.938 54.840 0.277 0.000 0.840 81 L CB 2.143 44.376 42.059 0.290 0.000 1.358 81 L HN 0.155 nan 8.230 nan 0.000 0.409 82 Y N 1.058 121.313 120.300 -0.076 0.000 2.774 82 Y HA 0.790 5.340 4.550 -0.000 0.000 0.346 82 Y C -3.177 172.563 175.900 -0.268 0.000 1.222 82 Y CA -2.071 55.952 58.100 -0.128 0.000 1.088 82 Y CB 1.168 39.675 38.460 0.079 0.000 1.354 82 Y HN 0.342 nan 8.280 nan 0.000 0.455 83 P HA 0.297 nan 4.420 nan 0.000 0.284 83 P C 0.181 177.458 177.300 -0.037 0.000 1.258 83 P CA -0.328 62.651 63.100 -0.202 0.000 0.824 83 P CB 2.480 34.064 31.700 -0.193 0.000 1.038 84 V N -1.673 118.188 119.914 -0.087 0.000 3.502 84 V HA 0.186 4.306 4.120 -0.000 0.000 0.288 84 V C 0.615 176.712 176.094 0.004 0.000 1.461 84 V CA 0.425 62.713 62.300 -0.020 0.000 1.029 84 V CB -0.629 31.151 31.823 -0.072 0.000 0.843 84 V HN 0.590 nan 8.190 nan 0.000 0.438 85 T N -1.695 112.856 114.554 -0.005 0.000 2.771 85 T HA 0.627 4.977 4.350 -0.000 0.000 0.291 85 T C 1.371 176.122 174.700 0.086 0.000 0.954 85 T CA 0.327 62.452 62.100 0.042 0.000 1.045 85 T CB 1.410 70.308 68.868 0.051 0.000 0.917 85 T HN 0.954 nan 8.240 nan 0.000 0.484 86 L N 3.266 124.555 121.223 0.110 0.000 2.447 86 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 86 L C 2.055 179.058 176.870 0.221 0.000 1.148 86 L CA 1.338 56.258 54.840 0.134 0.000 0.808 86 L CB -1.868 40.264 42.059 0.123 0.000 0.928 86 L HN 1.029 nan 8.230 nan 0.000 0.448 87 W N -0.333 120.962 121.300 -0.009 0.000 2.633 87 W HA 0.099 4.758 4.660 -0.000 0.000 0.295 87 W C 2.163 178.679 176.519 -0.006 0.000 1.133 87 W CA 0.687 58.027 57.345 -0.008 0.000 1.490 87 W CB 0.032 29.480 29.460 -0.020 0.000 1.127 87 W HN 0.362 nan 8.180 nan 0.000 0.538 88 G N 1.220 110.031 108.800 0.018 0.000 2.462 88 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 88 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 88 G C 1.499 176.345 174.900 -0.091 0.000 1.121 88 G CA 0.516 45.547 45.100 -0.114 0.000 0.758 88 G HN 0.231 nan 8.290 nan 0.000 0.559 89 R N -0.611 119.871 120.500 -0.030 0.000 2.237 89 R HA -0.008 4.332 4.340 -0.000 0.000 0.219 89 R C 2.350 178.646 176.300 -0.007 0.000 1.080 89 R CA 0.849 56.965 56.100 0.026 0.000 0.995 89 R CB -0.418 29.912 30.300 0.051 0.000 0.875 89 R HN 0.433 nan 8.270 nan 0.000 0.462 90 C N -0.436 118.788 119.300 -0.127 0.000 2.486 90 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 90 C C 2.645 177.540 174.990 -0.160 0.000 1.302 90 C CA 0.041 58.942 59.018 -0.195 0.000 1.720 90 C CB -0.518 26.961 27.740 -0.435 0.000 2.030 90 C HN 0.220 nan 8.230 nan 0.000 0.490 91 V N 2.153 121.959 119.914 -0.180 0.000 2.324 91 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 91 V C 2.724 178.884 176.094 0.111 0.000 1.060 91 V CA 2.321 64.594 62.300 -0.045 0.000 1.042 91 V CB -1.500 30.340 31.823 0.027 0.000 0.650 91 V HN 0.607 nan 8.190 nan 0.000 0.450 92 A N 0.337 123.298 122.820 0.234 0.000 1.834 92 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 92 A C 2.364 179.971 177.584 0.039 0.000 1.203 92 A CA 2.458 54.660 52.037 0.274 0.000 0.621 92 A CB -1.079 18.134 19.000 0.354 0.000 0.841 92 A HN 0.335 nan 8.150 nan 0.000 0.446 93 V N -0.295 119.631 119.914 0.019 0.000 2.439 93 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 93 V C 2.446 178.512 176.094 -0.046 0.000 1.074 93 V CA 2.096 64.382 62.300 -0.022 0.000 1.076 93 V CB -0.925 30.883 31.823 -0.024 0.000 0.664 93 V HN 0.375 nan 8.190 nan 0.000 0.461 94 V N -0.833 119.050 119.914 -0.051 0.000 2.488 94 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 94 V C 2.268 178.318 176.094 -0.072 0.000 1.046 94 V CA 1.427 63.692 62.300 -0.058 0.000 1.053 94 V CB 0.250 32.036 31.823 -0.062 0.000 0.679 94 V HN 0.436 nan 8.190 nan 0.000 0.458 95 V N -0.596 119.258 119.914 -0.099 0.000 2.719 95 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 95 V C 2.192 178.176 176.094 -0.183 0.000 1.065 95 V CA 1.625 63.824 62.300 -0.169 0.000 1.086 95 V CB -0.448 31.182 31.823 -0.321 0.000 0.700 95 V HN 0.431 nan 8.190 nan 0.000 0.467 96 M N -0.330 119.175 119.600 -0.160 0.000 2.074 96 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 96 M C 2.308 178.548 176.300 -0.099 0.000 1.079 96 M CA 1.751 56.964 55.300 -0.145 0.000 1.119 96 M CB -0.661 31.871 32.600 -0.113 0.000 1.297 96 M HN 0.197 nan 8.290 nan 0.000 0.416 97 V N 1.024 120.895 119.914 -0.072 0.000 2.370 97 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 97 V C 2.655 178.726 176.094 -0.040 0.000 1.068 97 V CA 2.054 64.324 62.300 -0.050 0.000 1.061 97 V CB -1.727 30.072 31.823 -0.041 0.000 0.656 97 V HN 0.575 nan 8.190 nan 0.000 0.455 98 A N 0.779 123.570 122.820 -0.049 0.000 1.859 98 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 98 A C 2.477 180.055 177.584 -0.009 0.000 1.198 98 A CA 2.419 54.433 52.037 -0.038 0.000 0.629 98 A CB -1.470 17.498 19.000 -0.055 0.000 0.830 98 A HN 0.539 nan 8.150 nan 0.000 0.446 99 G N -0.221 108.575 108.800 -0.007 0.000 2.421 99 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 99 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 99 G C 1.541 176.548 174.900 0.178 0.000 1.171 99 G CA 1.095 46.258 45.100 0.105 0.000 0.775 99 G HN 0.499 nan 8.290 nan 0.000 0.543 100 I N 0.998 121.582 120.570 0.024 0.000 2.151 100 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 100 I C 2.984 179.136 176.117 0.059 0.000 1.080 100 I CA 1.732 63.033 61.300 0.001 0.000 1.339 100 I CB -0.871 37.098 38.000 -0.051 0.000 1.039 100 I HN 0.119 nan 8.210 nan 0.000 0.409 101 T N 0.218 114.792 114.554 0.033 0.000 2.674 101 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 101 T C 2.134 176.848 174.700 0.025 0.000 1.039 101 T CA 1.779 63.889 62.100 0.018 0.000 1.150 101 T CB -0.322 68.543 68.868 -0.006 0.000 0.864 101 T HN 0.300 nan 8.240 nan 0.000 0.427 102 S N 1.317 117.031 115.700 0.022 0.000 2.368 102 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 102 S C 1.740 176.281 174.600 -0.099 0.000 1.044 102 S CA 1.442 59.602 58.200 -0.067 0.000 1.062 102 S CB -0.667 62.455 63.200 -0.131 0.000 0.931 102 S HN 0.415 nan 8.310 nan 0.000 0.440 103 F N 1.661 121.556 119.950 -0.092 0.000 2.113 103 F HA 0.040 4.567 4.527 -0.000 0.000 0.297 103 F C 2.746 178.491 175.800 -0.092 0.000 1.103 103 F CA 0.903 58.846 58.000 -0.095 0.000 1.248 103 F CB -1.252 37.695 39.000 -0.089 0.000 0.999 103 F HN 0.308 nan 8.300 nan 0.000 0.475 104 G N -0.107 108.766 108.800 0.121 0.000 2.499 104 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 104 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 104 G C 1.650 176.544 174.900 -0.009 0.000 1.109 104 G CA 0.947 46.069 45.100 0.037 0.000 0.749 104 G HN 0.439 nan 8.290 nan 0.000 0.568 105 L N 0.008 121.209 121.223 -0.035 0.000 2.446 105 L HA 0.249 4.589 4.340 -0.000 0.000 0.219 105 L C 2.220 179.010 176.870 -0.135 0.000 1.116 105 L CA 0.355 55.151 54.840 -0.073 0.000 0.844 105 L CB 0.272 42.285 42.059 -0.076 0.000 0.970 105 L HN 0.034 nan 8.230 nan 0.000 0.457 106 V N -0.778 119.040 119.914 -0.160 0.000 3.174 106 V HA -0.084 4.036 4.120 -0.000 0.000 0.254 106 V C 2.259 178.231 176.094 -0.203 0.000 1.120 106 V CA 1.650 63.799 62.300 -0.251 0.000 1.114 106 V CB 0.117 31.775 31.823 -0.276 0.000 0.756 106 V HN 0.447 nan 8.190 nan 0.000 0.467 107 T N 0.544 115.037 114.554 -0.102 0.000 2.942 107 T HA 0.016 4.366 4.350 -0.000 0.000 0.265 107 T C 2.035 176.694 174.700 -0.068 0.000 1.062 107 T CA 1.295 63.356 62.100 -0.065 0.000 1.139 107 T CB -0.131 68.730 68.868 -0.013 0.000 0.883 107 T HN 0.503 nan 8.240 nan 0.000 0.468 108 A N 1.175 123.958 122.820 -0.062 0.000 2.014 108 A HA 0.357 4.677 4.320 -0.000 0.000 0.218 108 A C 2.504 180.076 177.584 -0.020 0.000 1.163 108 A CA 1.421 53.438 52.037 -0.032 0.000 0.652 108 A CB -0.724 18.262 19.000 -0.024 0.000 0.808 108 A HN 0.474 nan 8.150 nan 0.000 0.449 109 A N -0.038 122.723 122.820 -0.098 0.000 1.872 109 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 109 A C 2.049 179.605 177.584 -0.047 0.000 1.187 109 A CA 1.220 53.188 52.037 -0.115 0.000 0.614 109 A CB -0.549 18.081 19.000 -0.617 0.000 0.826 109 A HN 0.430 nan 8.150 nan 0.000 0.442 110 L N -0.622 120.497 121.223 -0.174 0.000 2.191 110 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 110 L C 3.004 179.765 176.870 -0.182 0.000 1.103 110 L CA 0.809 55.577 54.840 -0.119 0.000 0.769 110 L CB -0.620 41.294 42.059 -0.241 0.000 0.908 110 L HN 0.470 nan 8.230 nan 0.000 0.438 111 A N 0.563 123.350 122.820 -0.054 0.000 1.841 111 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 111 A C 2.474 180.115 177.584 0.094 0.000 1.195 111 A CA 2.311 54.361 52.037 0.021 0.000 0.611 111 A CB -1.010 18.004 19.000 0.025 0.000 0.835 111 A HN 0.466 nan 8.150 nan 0.000 0.443 112 T N -4.411 110.207 114.554 0.108 0.000 2.995 112 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 112 T C 1.586 176.439 174.700 0.254 0.000 1.091 112 T CA 1.548 63.702 62.100 0.091 0.000 1.128 112 T CB -0.396 68.408 68.868 -0.107 0.000 0.891 112 T HN 0.611 nan 8.240 nan 0.000 0.492 113 W N 0.927 122.359 121.300 0.221 0.000 2.436 113 W HA 0.255 4.915 4.660 -0.000 0.000 0.284 113 W C 1.528 178.245 176.519 0.330 0.000 1.225 113 W CA -0.048 57.502 57.345 0.342 0.000 1.271 113 W CB -0.643 29.084 29.460 0.445 0.000 1.114 113 W HN 0.316 nan 8.180 nan 0.000 0.559 114 F N -0.794 119.115 119.950 -0.069 0.000 2.367 114 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 114 F C 1.994 177.713 175.800 -0.135 0.000 1.094 114 F CA 0.640 58.473 58.000 -0.278 0.000 1.409 114 F CB -0.144 38.743 39.000 -0.188 0.000 1.064 114 F HN -0.331 nan 8.300 nan 0.000 0.528 115 V N -0.571 119.436 119.914 0.156 0.000 2.788 115 V HA -0.081 4.038 4.120 -0.000 0.000 0.251 115 V C 2.472 178.606 176.094 0.067 0.000 1.068 115 V CA 1.542 63.892 62.300 0.082 0.000 1.090 115 V CB -0.642 31.222 31.823 0.068 0.000 0.710 115 V HN 0.404 nan 8.190 nan 0.000 0.467 116 G N 0.256 109.121 108.800 0.108 0.000 2.422 116 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 116 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 116 G C 1.666 176.615 174.900 0.082 0.000 1.140 116 G CA 0.925 46.095 45.100 0.117 0.000 0.775 116 G HN 0.547 nan 8.290 nan 0.000 0.545 117 R N 0.496 121.021 120.500 0.043 0.000 2.317 117 R HA 0.303 4.643 4.340 -0.000 0.000 0.208 117 R C 1.749 178.035 176.300 -0.024 0.000 0.914 117 R CA 0.990 57.090 56.100 0.000 0.000 1.060 117 R CB -0.394 29.869 30.300 -0.061 0.000 1.015 117 R HN 0.331 nan 8.270 nan 0.000 0.498 118 E N -1.034 119.157 120.200 -0.014 0.000 2.465 118 E HA -0.005 4.345 4.350 -0.000 0.000 0.209 118 E C 1.166 177.762 176.600 -0.006 0.000 0.951 118 E CA 0.328 56.714 56.400 -0.023 0.000 0.997 118 E CB 0.963 30.645 29.700 -0.029 0.000 1.025 118 E HN 0.504 nan 8.360 nan 0.000 0.500 119 Q N 1.000 120.805 119.800 0.009 0.000 2.432 119 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 119 Q C 1.301 177.308 176.000 0.010 0.000 0.945 119 Q CA 0.865 56.675 55.803 0.012 0.000 0.924 119 Q CB 0.387 29.138 28.738 0.021 0.000 1.016 119 Q HN 0.266 nan 8.270 nan 0.000 0.503 120 E N -0.890 119.316 120.200 0.010 0.000 2.075 120 E HA 0.138 4.488 4.350 -0.000 0.000 0.193 120 E C 1.089 177.689 176.600 -0.001 0.000 0.950 120 E CA 0.542 56.948 56.400 0.009 0.000 0.859 120 E CB -0.051 29.658 29.700 0.015 0.000 0.846 120 E HN 0.169 nan 8.360 nan 0.000 0.467 121 R N 0.000 120.495 120.500 -0.008 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 121 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 121 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535