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_B 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 0.000 177.007 176.870 0.229 0.000 1.165 24 L CA 0.000 54.934 54.840 0.156 0.000 0.813 24 L CB 0.000 42.160 42.059 0.169 0.000 0.961 25 H N -2.073 117.119 119.070 0.203 0.000 2.575 25 H HA 0.098 4.654 4.556 -0.001 0.000 0.267 25 H C 1.322 176.755 175.328 0.175 0.000 0.966 25 H CA 0.717 56.866 56.048 0.168 0.000 1.165 25 H CB 0.042 29.897 29.762 0.155 0.000 1.433 25 H HN 0.702 nan 8.280 nan 0.000 0.544 26 W N 1.871 122.927 121.300 -0.407 0.000 3.139 26 W HA 0.259 4.918 4.660 -0.000 0.000 0.260 26 W C 2.548 178.951 176.519 -0.192 0.000 1.312 26 W CA 1.173 58.310 57.345 -0.347 0.000 1.606 26 W CB -0.023 29.188 29.460 -0.416 0.000 1.118 26 W HN 0.349 nan 8.180 nan 0.000 0.675 27 R N 0.167 120.712 120.500 0.075 0.000 2.246 27 R HA 0.438 4.778 4.340 -0.001 0.000 0.199 27 R C 1.771 178.074 176.300 0.005 0.000 0.984 27 R CA 1.256 57.374 56.100 0.031 0.000 1.015 27 R CB -0.980 29.339 30.300 0.031 0.000 0.930 27 R HN 0.150 nan 8.270 nan 0.000 0.475 28 A N -0.058 122.765 122.820 0.004 0.000 2.044 28 A HA 0.563 4.883 4.320 -0.001 0.000 0.213 28 A C 2.583 180.124 177.584 -0.071 0.000 1.169 28 A CA 0.988 53.015 52.037 -0.017 0.000 0.724 28 A CB -0.210 18.799 19.000 0.015 0.000 0.840 28 A HN 0.669 nan 8.150 nan 0.000 0.463 29 A N -0.114 122.633 122.820 -0.121 0.000 1.854 29 A HA 0.224 4.544 4.320 -0.001 0.000 0.214 29 A C 2.306 179.782 177.584 -0.179 0.000 1.192 29 A CA 1.626 53.535 52.037 -0.214 0.000 0.611 29 A CB -1.338 17.424 19.000 -0.396 0.000 0.832 29 A HN 0.707 nan 8.150 nan 0.000 0.442 30 G N -0.748 107.975 108.800 -0.128 0.000 2.509 30 G HA2 0.111 4.071 3.960 -0.001 0.000 0.218 30 G HA3 0.111 4.071 3.960 -0.001 0.000 0.218 30 G C 1.497 176.344 174.900 -0.088 0.000 1.124 30 G CA 1.181 46.220 45.100 -0.103 0.000 0.776 30 G HN 0.751 nan 8.290 nan 0.000 0.547 31 A N 0.865 123.639 122.820 -0.077 0.000 1.969 31 A HA 0.387 4.707 4.320 -0.001 0.000 0.218 31 A C 2.714 180.253 177.584 -0.075 0.000 1.169 31 A CA 1.876 53.877 52.037 -0.061 0.000 0.635 31 A CB -0.457 18.517 19.000 -0.044 0.000 0.810 31 A HN 0.573 nan 8.150 nan 0.000 0.445 32 A N -0.775 121.982 122.820 -0.105 0.000 1.840 32 A HA -0.015 4.305 4.320 -0.001 0.000 0.214 32 A C 2.279 179.782 177.584 -0.135 0.000 1.198 32 A CA 2.141 54.106 52.037 -0.120 0.000 0.608 32 A CB -1.397 17.508 19.000 -0.159 0.000 0.839 32 A HN 0.388 nan 8.150 nan 0.000 0.443 33 T N 0.311 114.765 114.554 -0.166 0.000 2.536 33 T HA -0.239 4.111 4.350 -0.001 0.000 0.263 33 T C 1.887 176.523 174.700 -0.106 0.000 1.115 33 T CA 2.322 64.325 62.100 -0.162 0.000 1.180 33 T CB -0.921 67.855 68.868 -0.153 0.000 0.864 33 T HN 0.158 nan 8.240 nan 0.000 0.419 34 V N 1.615 121.480 119.914 -0.082 0.000 2.231 34 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 34 V C 2.457 178.521 176.094 -0.050 0.000 1.058 34 V CA 1.965 64.232 62.300 -0.056 0.000 1.022 34 V CB -0.896 30.900 31.823 -0.046 0.000 0.640 34 V HN 0.340 nan 8.190 nan 0.000 0.445 35 L N -0.814 120.377 121.223 -0.054 0.000 2.191 35 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 35 L C 2.030 178.873 176.870 -0.045 0.000 1.103 35 L CA 1.775 56.588 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 0.314 nan 8.230 nan 0.000 0.438 36 L N -1.685 119.500 121.223 -0.062 0.000 2.127 36 L HA 0.001 4.340 4.340 -0.001 0.000 0.203 36 L C 2.297 179.140 176.870 -0.044 0.000 1.080 36 L CA 1.332 56.137 54.840 -0.058 0.000 0.768 36 L CB -0.509 41.500 42.059 -0.083 0.000 0.924 36 L HN 0.052 nan 8.230 nan 0.000 0.444 37 V N 0.070 119.957 119.914 -0.045 0.000 2.660 37 V HA -0.309 3.811 4.120 -0.001 0.000 0.257 37 V C 2.400 178.488 176.094 -0.011 0.000 1.088 37 V CA 2.012 64.296 62.300 -0.027 0.000 1.106 37 V CB -0.788 31.019 31.823 -0.027 0.000 0.686 37 V HN 0.401 nan 8.190 nan 0.000 0.481 38 I N -0.228 120.334 120.570 -0.013 0.000 2.162 38 I HA -0.138 4.031 4.170 -0.001 0.000 0.238 38 I C 2.324 178.446 176.117 0.008 0.000 1.076 38 I CA 1.122 62.422 61.300 0.000 0.000 1.353 38 I CB -0.489 37.509 38.000 -0.004 0.000 1.063 38 I HN 0.121 nan 8.210 nan 0.000 0.408 39 V N 1.380 121.290 119.914 -0.006 0.000 2.546 39 V HA -0.279 3.840 4.120 -0.001 0.000 0.254 39 V C 2.291 178.382 176.094 -0.005 0.000 1.076 39 V CA 1.589 63.883 62.300 -0.009 0.000 1.087 39 V CB -0.891 30.914 31.823 -0.030 0.000 0.674 39 V HN 0.352 nan 8.190 nan 0.000 0.470 40 L N -0.752 120.466 121.223 -0.009 0.000 1.982 40 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 40 L C 2.491 179.394 176.870 0.055 0.000 1.078 40 L CA 1.536 56.375 54.840 -0.003 0.000 0.749 40 L CB -0.684 41.369 42.059 -0.011 0.000 0.894 40 L HN 0.244 nan 8.230 nan 0.000 0.436 41 L N -0.038 121.220 121.223 0.058 0.000 2.051 41 L HA -0.278 4.061 4.340 -0.001 0.000 0.214 41 L C 2.850 179.799 176.870 0.132 0.000 1.076 41 L CA 1.341 56.236 54.840 0.090 0.000 0.758 41 L CB -1.069 41.024 42.059 0.057 0.000 0.890 41 L HN 0.330 nan 8.230 nan 0.000 0.433 42 A N 0.856 123.735 122.820 0.099 0.000 1.827 42 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 42 A C 2.424 180.088 177.584 0.133 0.000 1.212 42 A CA 1.974 54.079 52.037 0.115 0.000 0.624 42 A CB -1.535 17.503 19.000 0.064 0.000 0.853 42 A HN 0.410 nan 8.150 nan 0.000 0.450 43 G N -1.339 107.518 108.800 0.096 0.000 2.448 43 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.219 43 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.219 43 G C 1.855 176.881 174.900 0.209 0.000 1.127 43 G CA 1.556 46.729 45.100 0.121 0.000 0.766 43 G HN 0.575 nan 8.290 nan 0.000 0.552 44 S N -0.554 115.271 115.700 0.209 0.000 2.351 44 S HA -0.216 4.254 4.470 -0.001 0.000 0.220 44 S C 2.089 176.832 174.600 0.239 0.000 1.035 44 S CA 1.776 60.135 58.200 0.264 0.000 1.031 44 S CB -0.459 62.865 63.200 0.206 0.000 0.928 44 S HN 0.521 nan 8.310 nan 0.000 0.433 45 Y N 1.814 122.177 120.300 0.105 0.000 2.153 45 Y HA 0.051 4.601 4.550 -0.000 0.000 0.289 45 Y C 2.100 178.044 175.900 0.074 0.000 1.127 45 Y CA 1.571 59.718 58.100 0.079 0.000 1.131 45 Y CB -0.982 37.515 38.460 0.061 0.000 0.995 45 Y HN 0.323 nan 8.280 nan 0.000 0.505 46 L N 1.122 122.297 121.223 -0.079 0.000 2.137 46 L HA -0.197 4.142 4.340 -0.001 0.000 0.213 46 L C 2.152 178.929 176.870 -0.155 0.000 1.085 46 L CA 2.347 57.092 54.840 -0.158 0.000 0.760 46 L CB -1.311 40.749 42.059 0.003 0.000 0.893 46 L HN 0.313 nan 8.230 nan 0.000 0.434 47 A N -1.249 121.532 122.820 -0.065 0.000 1.855 47 A HA -0.087 4.233 4.320 -0.001 0.000 0.213 47 A C 2.338 179.838 177.584 -0.140 0.000 1.195 47 A CA 1.364 53.353 52.037 -0.080 0.000 0.610 47 A CB -1.293 17.708 19.000 0.003 0.000 0.837 47 A HN 0.279 nan 8.150 nan 0.000 0.444 48 V N 0.442 120.284 119.914 -0.120 0.000 2.428 48 V HA -0.290 3.830 4.120 -0.001 0.000 0.255 48 V C 2.328 178.347 176.094 -0.125 0.000 1.080 48 V CA 2.273 64.507 62.300 -0.109 0.000 1.083 48 V CB -0.533 31.273 31.823 -0.027 0.000 0.665 48 V HN 0.551 nan 8.190 nan 0.000 0.461 49 L N -0.216 120.894 121.223 -0.189 0.000 1.993 49 L HA -0.009 4.331 4.340 -0.001 0.000 0.206 49 L C 2.737 179.572 176.870 -0.058 0.000 1.074 49 L CA 1.586 56.336 54.840 -0.149 0.000 0.746 49 L CB -1.045 40.868 42.059 -0.243 0.000 0.896 49 L HN 0.333 nan 8.230 nan 0.000 0.435 50 A N -0.668 122.147 122.820 -0.008 0.000 2.186 50 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 50 A C 2.028 179.636 177.584 0.042 0.000 1.159 50 A CA 1.965 54.072 52.037 0.117 0.000 0.680 50 A CB -0.372 18.808 19.000 0.298 0.000 0.787 50 A HN 0.480 nan 8.150 nan 0.000 0.467 51 E N -0.193 119.980 120.200 -0.046 0.000 2.101 51 E HA 0.114 4.464 4.350 -0.001 0.000 0.194 51 E C 0.991 177.546 176.600 -0.074 0.000 0.950 51 E CA -0.305 56.044 56.400 -0.086 0.000 0.917 51 E CB -0.148 29.448 29.700 -0.174 0.000 0.963 51 E HN 0.363 nan 8.360 nan 0.000 0.476 52 R N -0.097 120.354 120.500 -0.081 0.000 2.870 52 R HA -0.127 4.213 4.340 -0.001 0.000 0.283 52 R C 0.342 176.616 176.300 -0.043 0.000 0.805 52 R CA 1.279 57.343 56.100 -0.060 0.000 1.110 52 R CB -0.796 29.477 30.300 -0.045 0.000 0.900 52 R HN 0.583 nan 8.270 nan 0.000 0.406 53 G N 1.891 110.666 108.800 -0.042 0.000 2.307 53 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.210 53 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.210 53 G C 0.043 174.923 174.900 -0.034 0.000 1.005 53 G CA -0.060 45.020 45.100 -0.032 0.000 0.634 53 G HN 0.945 nan 8.290 nan 0.000 0.496 54 A N 1.270 124.067 122.820 -0.040 0.000 2.313 54 A HA 0.732 5.052 4.320 -0.001 0.000 0.261 54 A C -1.681 175.877 177.584 -0.043 0.000 1.090 54 A CA -0.535 51.480 52.037 -0.036 0.000 0.807 54 A CB -0.118 18.862 19.000 -0.034 0.000 1.055 54 A HN 0.231 nan 8.150 nan 0.000 0.492 55 P HA 0.275 nan 4.420 nan 0.000 0.267 55 P C 0.834 178.104 177.300 -0.050 0.000 1.200 55 P CA 1.498 64.577 63.100 -0.035 0.000 0.772 55 P CB 0.375 32.062 31.700 -0.023 0.000 0.855 56 G N 1.115 109.883 108.800 -0.053 0.000 2.258 56 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.274 56 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.274 56 G C 0.482 175.306 174.900 -0.127 0.000 1.021 56 G CA 0.071 45.125 45.100 -0.077 0.000 0.798 56 G HN 0.853 nan 8.290 nan 0.000 0.507 57 A N -1.248 121.505 122.820 -0.112 0.000 2.445 57 A HA 0.665 4.985 4.320 -0.001 0.000 0.242 57 A C 1.048 178.537 177.584 -0.158 0.000 1.075 57 A CA 1.174 53.128 52.037 -0.139 0.000 0.777 57 A CB 0.408 19.347 19.000 -0.100 0.000 1.013 57 A HN 0.627 nan 8.150 nan 0.000 0.493 58 Q N 0.729 120.408 119.800 -0.202 0.000 2.506 58 Q HA 0.205 4.544 4.340 -0.001 0.000 0.239 58 Q C -0.120 175.793 176.000 -0.146 0.000 0.782 58 Q CA -0.059 55.637 55.803 -0.179 0.000 0.972 58 Q CB 0.148 28.727 28.738 -0.265 0.000 1.304 58 Q HN 0.679 nan 8.270 nan 0.000 0.534 59 L N 2.490 123.587 121.223 -0.211 0.000 2.511 59 L HA 0.172 4.511 4.340 -0.001 0.000 0.239 59 L C 1.040 177.840 176.870 -0.117 0.000 1.400 59 L CA 0.129 54.853 54.840 -0.192 0.000 1.226 59 L CB -0.247 41.591 42.059 -0.367 0.000 1.475 59 L HN 0.242 nan 8.230 nan 0.000 0.428 60 I N -1.066 119.463 120.570 -0.069 0.000 2.731 60 I HA -0.009 4.161 4.170 -0.001 0.000 0.260 60 I C 1.026 177.139 176.117 -0.007 0.000 1.138 60 I CA 0.567 61.842 61.300 -0.042 0.000 1.461 60 I CB 0.282 38.260 38.000 -0.037 0.000 1.128 60 I HN 0.365 nan 8.210 nan 0.000 0.438 61 T N -0.792 113.769 114.554 0.013 0.000 2.902 61 T HA 0.230 4.580 4.350 -0.001 0.000 0.280 61 T C 1.045 175.788 174.700 0.071 0.000 0.992 61 T CA 0.118 62.243 62.100 0.041 0.000 1.015 61 T CB 0.866 69.760 68.868 0.042 0.000 1.044 61 T HN 0.265 nan 8.240 nan 0.000 0.520 62 Y N 1.217 121.573 120.300 0.094 0.000 2.153 62 Y HA 0.077 4.626 4.550 -0.001 0.000 0.289 62 Y C -0.057 175.929 175.900 0.145 0.000 1.127 62 Y CA 1.250 59.431 58.100 0.135 0.000 1.131 62 Y CB -2.617 35.931 38.460 0.145 0.000 0.995 62 Y HN 0.645 nan 8.280 nan 0.000 0.505 63 P HA -0.121 nan 4.420 nan 0.000 0.228 63 P C 0.958 178.370 177.300 0.187 0.000 1.151 63 P CA 1.269 64.452 63.100 0.139 0.000 0.770 63 P CB -0.170 31.585 31.700 0.092 0.000 0.786 64 R N 0.193 120.795 120.500 0.170 0.000 2.052 64 R HA 0.119 4.459 4.340 -0.001 0.000 0.224 64 R C 2.454 178.939 176.300 0.307 0.000 1.149 64 R CA 1.214 57.444 56.100 0.217 0.000 0.962 64 R CB -0.925 29.450 30.300 0.124 0.000 0.856 64 R HN 0.059 nan 8.270 nan 0.000 0.433 65 A N 1.007 123.960 122.820 0.223 0.000 2.186 65 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 65 A C 1.917 179.737 177.584 0.393 0.000 1.159 65 A CA 0.994 53.199 52.037 0.280 0.000 0.680 65 A CB -0.317 18.772 19.000 0.148 0.000 0.787 65 A HN 0.221 nan 8.150 nan 0.000 0.467 66 L N -1.239 120.171 121.223 0.312 0.000 2.071 66 L HA -0.007 4.333 4.340 -0.001 0.000 0.201 66 L C 2.283 179.326 176.870 0.287 0.000 1.076 66 L CA 1.777 56.776 54.840 0.264 0.000 0.755 66 L CB -0.619 41.572 42.059 0.221 0.000 0.915 66 L HN 0.708 nan 8.230 nan 0.000 0.445 67 W N -0.682 120.716 121.300 0.163 0.000 2.363 67 W HA -0.283 4.377 4.660 -0.001 0.000 0.296 67 W C 2.112 178.749 176.519 0.196 0.000 1.212 67 W CA 1.454 58.890 57.345 0.151 0.000 1.260 67 W CB -0.715 28.828 29.460 0.138 0.000 1.131 67 W HN 0.484 nan 8.180 nan 0.000 0.530 68 W N 2.944 124.260 121.300 0.026 0.000 2.311 68 W HA -0.325 4.335 4.660 -0.000 0.000 0.326 68 W C 3.007 179.429 176.519 -0.161 0.000 1.239 68 W CA 3.915 61.212 57.345 -0.081 0.000 1.258 68 W CB -0.999 28.488 29.460 0.045 0.000 1.165 68 W HN -0.024 nan 8.180 nan 0.000 0.466 69 S N 0.201 115.705 115.700 -0.326 0.000 2.380 69 S HA -0.301 4.169 4.470 -0.001 0.000 0.229 69 S C 1.811 176.128 174.600 -0.472 0.000 1.043 69 S CA 2.381 60.212 58.200 -0.615 0.000 1.038 69 S CB -1.414 61.653 63.200 -0.221 0.000 0.872 69 S HN 0.218 nan 8.310 nan 0.000 0.456 70 V N 2.873 122.587 119.914 -0.333 0.000 2.295 70 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 70 V C 2.831 178.659 176.094 -0.442 0.000 1.049 70 V CA 2.234 64.349 62.300 -0.308 0.000 1.024 70 V CB -1.017 30.657 31.823 -0.249 0.000 0.648 70 V HN 0.740 nan 8.190 nan 0.000 0.447 71 E N -0.273 119.545 120.200 -0.638 0.000 2.347 71 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 71 E C 1.942 178.250 176.600 -0.486 0.000 1.008 71 E CA 1.463 57.498 56.400 -0.608 0.000 0.852 71 E CB 0.031 29.315 29.700 -0.694 0.000 0.783 71 E HN 0.616 nan 8.360 nan 0.000 0.505 72 T N -0.149 114.056 114.554 -0.581 0.000 2.983 72 T HA 0.178 4.528 4.350 -0.001 0.000 0.250 72 T C 1.718 176.165 174.700 -0.422 0.000 1.037 72 T CA 0.660 62.427 62.100 -0.556 0.000 1.142 72 T CB 0.106 68.391 68.868 -0.973 0.000 0.876 72 T HN 0.277 nan 8.240 nan 0.000 0.455 73 A N 1.788 124.367 122.820 -0.402 0.000 2.168 73 A HA 0.001 4.321 4.320 -0.001 0.000 0.215 73 A C 2.142 179.582 177.584 -0.239 0.000 1.152 73 A CA 1.527 53.409 52.037 -0.257 0.000 0.716 73 A CB -0.724 18.168 19.000 -0.180 0.000 0.794 73 A HN 0.563 nan 8.150 nan 0.000 0.465 74 T N -3.829 110.535 114.554 -0.317 0.000 3.085 74 T HA 0.211 4.561 4.350 -0.001 0.000 0.264 74 T C 0.741 175.219 174.700 -0.370 0.000 1.019 74 T CA 0.910 62.766 62.100 -0.406 0.000 0.910 74 T CB -0.816 67.831 68.868 -0.368 0.000 1.059 74 T HN 1.234 nan 8.240 nan 0.000 0.542 75 T N -0.620 113.746 114.554 -0.315 0.000 4.040 75 T HA -0.239 4.111 4.350 -0.001 0.000 0.341 75 T C 1.001 175.535 174.700 -0.276 0.000 0.758 75 T CA 0.689 62.630 62.100 -0.265 0.000 1.893 75 T CB -2.891 65.842 68.868 -0.226 0.000 1.886 75 T HN 0.365 nan 8.240 nan 0.000 0.833 76 V N 0.638 120.346 119.914 -0.344 0.000 2.331 76 V HA 0.380 4.499 4.120 -0.001 0.000 0.242 76 V C 2.494 178.345 176.094 -0.404 0.000 1.034 76 V CA 1.174 63.219 62.300 -0.426 0.000 1.027 76 V CB -1.237 30.221 31.823 -0.609 0.000 0.667 76 V HN 1.723 nan 8.190 nan 0.000 0.457 77 G N -0.060 108.529 108.800 -0.352 0.000 2.372 77 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.290 77 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.290 77 G C 0.167 175.016 174.900 -0.085 0.000 0.965 77 G CA 0.832 45.831 45.100 -0.168 0.000 1.263 77 G HN 0.556 nan 8.290 nan 0.000 0.498 78 Y N -0.295 120.032 120.300 0.045 0.000 2.384 78 Y HA 0.118 4.668 4.550 -0.001 0.000 0.289 78 Y C 2.496 178.449 175.900 0.089 0.000 1.152 78 Y CA 1.289 59.437 58.100 0.080 0.000 1.258 78 Y CB 0.025 38.575 38.460 0.149 0.000 0.979 78 Y HN 1.337 nan 8.280 nan 0.000 0.549 79 G N 0.516 109.478 108.800 0.270 0.000 2.149 79 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.235 79 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.235 79 G C 0.509 175.610 174.900 0.334 0.000 1.018 79 G CA 0.467 45.694 45.100 0.213 0.000 0.728 79 G HN 0.552 nan 8.290 nan 0.000 0.508 80 D N -1.031 119.599 120.400 0.383 0.000 2.346 80 D HA 0.259 4.898 4.640 -0.001 0.000 0.206 80 D C 0.739 177.229 176.300 0.317 0.000 1.001 80 D CA 0.385 54.575 54.000 0.317 0.000 0.871 80 D CB 0.419 41.391 40.800 0.287 0.000 0.943 80 D HN 0.399 nan 8.370 nan 0.000 0.518 81 L N 0.204 121.675 121.223 0.413 0.000 2.505 81 L HA 0.446 4.786 4.340 -0.001 0.000 0.259 81 L C -1.249 175.861 176.870 0.400 0.000 0.952 81 L CA -1.070 53.939 54.840 0.281 0.000 0.840 81 L CB 2.144 44.379 42.059 0.292 0.000 1.358 81 L HN 0.153 nan 8.230 nan 0.000 0.409 82 Y N 1.084 121.339 120.300 -0.076 0.000 2.774 82 Y HA 0.796 5.345 4.550 -0.001 0.000 0.346 82 Y C -3.173 172.566 175.900 -0.268 0.000 1.222 82 Y CA -2.083 55.940 58.100 -0.127 0.000 1.088 82 Y CB 1.190 39.697 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 0.176 177.452 177.300 -0.040 0.000 1.258 83 P CA -0.337 62.640 63.100 -0.204 0.000 0.824 83 P CB 2.485 34.069 31.700 -0.194 0.000 1.038 84 V N -1.695 118.165 119.914 -0.089 0.000 3.502 84 V HA 0.185 4.305 4.120 -0.001 0.000 0.288 84 V C 0.623 176.719 176.094 0.003 0.000 1.461 84 V CA 0.420 62.708 62.300 -0.021 0.000 1.029 84 V CB -0.635 31.144 31.823 -0.073 0.000 0.843 84 V HN 0.590 nan 8.190 nan 0.000 0.438 85 T N -1.660 112.891 114.554 -0.006 0.000 2.780 85 T HA 0.625 4.974 4.350 -0.001 0.000 0.294 85 T C 1.384 176.135 174.700 0.085 0.000 0.949 85 T CA 0.332 62.457 62.100 0.041 0.000 1.074 85 T CB 1.400 70.298 68.868 0.050 0.000 0.910 85 T HN 0.955 nan 8.240 nan 0.000 0.501 86 L N 3.301 124.590 121.223 0.109 0.000 2.447 86 L HA 0.113 4.452 4.340 -0.001 0.000 0.225 86 L C 2.071 179.073 176.870 0.220 0.000 1.148 86 L CA 1.373 56.293 54.840 0.133 0.000 0.808 86 L CB -1.872 40.261 42.059 0.123 0.000 0.928 86 L HN 1.030 nan 8.230 nan 0.000 0.448 87 W N -0.317 120.977 121.300 -0.009 0.000 2.633 87 W HA 0.097 4.757 4.660 -0.000 0.000 0.295 87 W C 2.167 178.683 176.519 -0.006 0.000 1.133 87 W CA 0.689 58.029 57.345 -0.009 0.000 1.490 87 W CB 0.031 29.479 29.460 -0.020 0.000 1.127 87 W HN 0.363 nan 8.180 nan 0.000 0.538 88 G N 1.205 110.016 108.800 0.018 0.000 2.462 88 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.220 88 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.220 88 G C 1.499 176.344 174.900 -0.091 0.000 1.121 88 G CA 0.505 45.536 45.100 -0.115 0.000 0.758 88 G HN 0.232 nan 8.290 nan 0.000 0.559 89 R N -0.617 119.865 120.500 -0.030 0.000 2.237 89 R HA -0.003 4.337 4.340 -0.001 0.000 0.219 89 R C 2.337 178.634 176.300 -0.005 0.000 1.080 89 R CA 0.826 56.943 56.100 0.027 0.000 0.995 89 R CB -0.412 29.919 30.300 0.051 0.000 0.875 89 R HN 0.429 nan 8.270 nan 0.000 0.462 90 C N -0.423 118.802 119.300 -0.124 0.000 2.486 90 C HA 0.006 4.466 4.460 -0.001 0.000 0.279 90 C C 2.645 177.541 174.990 -0.157 0.000 1.302 90 C CA 0.044 58.948 59.018 -0.190 0.000 1.720 90 C CB -0.507 26.978 27.740 -0.425 0.000 2.030 90 C HN 0.220 nan 8.230 nan 0.000 0.490 91 V N 2.146 121.953 119.914 -0.178 0.000 2.324 91 V HA -0.280 3.840 4.120 -0.001 0.000 0.250 91 V C 2.720 178.881 176.094 0.111 0.000 1.060 91 V CA 2.329 64.603 62.300 -0.044 0.000 1.042 91 V CB -1.496 30.343 31.823 0.027 0.000 0.650 91 V HN 0.608 nan 8.190 nan 0.000 0.450 92 A N 0.327 123.285 122.820 0.231 0.000 1.834 92 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 92 A C 2.360 179.968 177.584 0.040 0.000 1.203 92 A CA 2.463 54.662 52.037 0.271 0.000 0.621 92 A CB -1.081 18.128 19.000 0.348 0.000 0.841 92 A HN 0.336 nan 8.150 nan 0.000 0.446 93 V N -0.292 119.634 119.914 0.020 0.000 2.439 93 V HA -0.272 3.848 4.120 -0.001 0.000 0.253 93 V C 2.445 178.511 176.094 -0.046 0.000 1.074 93 V CA 2.085 64.372 62.300 -0.022 0.000 1.076 93 V CB -0.929 30.880 31.823 -0.024 0.000 0.664 93 V HN 0.375 nan 8.190 nan 0.000 0.461 94 V N -0.824 119.060 119.914 -0.051 0.000 2.488 94 V HA -0.114 4.006 4.120 -0.001 0.000 0.246 94 V C 2.274 178.325 176.094 -0.072 0.000 1.046 94 V CA 1.448 63.714 62.300 -0.058 0.000 1.053 94 V CB 0.237 32.023 31.823 -0.061 0.000 0.679 94 V HN 0.435 nan 8.190 nan 0.000 0.458 95 V N -0.586 119.269 119.914 -0.098 0.000 2.591 95 V HA -0.212 3.907 4.120 -0.001 0.000 0.249 95 V C 2.201 178.186 176.094 -0.182 0.000 1.053 95 V CA 1.647 63.847 62.300 -0.168 0.000 1.068 95 V CB -0.457 31.175 31.823 -0.318 0.000 0.689 95 V HN 0.430 nan 8.190 nan 0.000 0.462 96 M N -0.324 119.180 119.600 -0.160 0.000 2.074 96 M HA -0.127 4.353 4.480 -0.001 0.000 0.259 96 M C 2.307 178.548 176.300 -0.099 0.000 1.079 96 M CA 1.770 56.983 55.300 -0.145 0.000 1.119 96 M CB -0.668 31.864 32.600 -0.113 0.000 1.297 96 M HN 0.198 nan 8.290 nan 0.000 0.416 97 V N 1.006 120.877 119.914 -0.072 0.000 2.370 97 V HA -0.329 3.791 4.120 -0.001 0.000 0.252 97 V C 2.660 178.730 176.094 -0.040 0.000 1.068 97 V CA 2.051 64.321 62.300 -0.050 0.000 1.061 97 V CB -1.719 30.079 31.823 -0.041 0.000 0.656 97 V HN 0.575 nan 8.190 nan 0.000 0.455 98 A N 0.781 123.572 122.820 -0.049 0.000 1.859 98 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 98 A C 2.475 180.054 177.584 -0.009 0.000 1.198 98 A CA 2.434 54.448 52.037 -0.038 0.000 0.629 98 A CB -1.471 17.496 19.000 -0.054 0.000 0.830 98 A HN 0.539 nan 8.150 nan 0.000 0.446 99 G N -0.214 108.581 108.800 -0.007 0.000 2.421 99 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 99 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 99 G C 1.541 176.544 174.900 0.172 0.000 1.171 99 G CA 1.100 46.261 45.100 0.101 0.000 0.775 99 G HN 0.502 nan 8.290 nan 0.000 0.543 100 I N 0.994 121.576 120.570 0.021 0.000 2.151 100 I HA -0.228 3.941 4.170 -0.001 0.000 0.243 100 I C 2.977 179.128 176.117 0.057 0.000 1.080 100 I CA 1.717 63.017 61.300 -0.000 0.000 1.339 100 I CB -0.867 37.103 38.000 -0.051 0.000 1.039 100 I HN 0.116 nan 8.210 nan 0.000 0.409 101 T N 0.210 114.784 114.554 0.033 0.000 2.674 101 T HA -0.149 4.201 4.350 -0.001 0.000 0.265 101 T C 2.137 176.852 174.700 0.024 0.000 1.039 101 T CA 1.766 63.877 62.100 0.017 0.000 1.150 101 T CB -0.312 68.552 68.868 -0.006 0.000 0.864 101 T HN 0.300 nan 8.240 nan 0.000 0.427 102 S N 1.326 117.039 115.700 0.022 0.000 2.368 102 S HA -0.123 4.346 4.470 -0.001 0.000 0.226 102 S C 1.738 176.277 174.600 -0.102 0.000 1.044 102 S CA 1.445 59.605 58.200 -0.068 0.000 1.062 102 S CB -0.661 62.461 63.200 -0.130 0.000 0.931 102 S HN 0.415 nan 8.310 nan 0.000 0.440 103 F N 1.648 121.542 119.950 -0.093 0.000 2.113 103 F HA 0.047 4.573 4.527 -0.001 0.000 0.297 103 F C 2.742 178.487 175.800 -0.092 0.000 1.103 103 F CA 0.885 58.828 58.000 -0.096 0.000 1.248 103 F CB -1.253 37.693 39.000 -0.090 0.000 0.999 103 F HN 0.307 nan 8.300 nan 0.000 0.475 104 G N -0.112 108.760 108.800 0.119 0.000 2.479 104 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 104 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 104 G C 1.655 176.548 174.900 -0.010 0.000 1.115 104 G CA 0.923 46.046 45.100 0.037 0.000 0.757 104 G HN 0.437 nan 8.290 nan 0.000 0.560 105 L N 0.023 121.224 121.223 -0.037 0.000 2.446 105 L HA 0.240 4.579 4.340 -0.001 0.000 0.219 105 L C 2.232 179.019 176.870 -0.138 0.000 1.116 105 L CA 0.375 55.170 54.840 -0.075 0.000 0.844 105 L CB 0.266 42.278 42.059 -0.078 0.000 0.970 105 L HN 0.035 nan 8.230 nan 0.000 0.457 106 V N -0.803 119.012 119.914 -0.165 0.000 3.174 106 V HA -0.082 4.038 4.120 -0.001 0.000 0.254 106 V C 2.249 178.219 176.094 -0.207 0.000 1.120 106 V CA 1.639 63.784 62.300 -0.257 0.000 1.114 106 V CB 0.103 31.755 31.823 -0.284 0.000 0.756 106 V HN 0.446 nan 8.190 nan 0.000 0.467 107 T N 0.531 115.023 114.554 -0.104 0.000 2.942 107 T HA 0.025 4.375 4.350 -0.001 0.000 0.265 107 T C 2.038 176.698 174.700 -0.067 0.000 1.062 107 T CA 1.283 63.343 62.100 -0.066 0.000 1.139 107 T CB -0.119 68.742 68.868 -0.012 0.000 0.883 107 T HN 0.502 nan 8.240 nan 0.000 0.468 108 A N 1.195 123.978 122.820 -0.061 0.000 2.014 108 A HA 0.359 4.679 4.320 -0.001 0.000 0.218 108 A C 2.508 180.081 177.584 -0.019 0.000 1.163 108 A CA 1.417 53.435 52.037 -0.032 0.000 0.652 108 A CB -0.734 18.252 19.000 -0.023 0.000 0.808 108 A HN 0.473 nan 8.150 nan 0.000 0.449 109 A N -0.011 122.750 122.820 -0.098 0.000 1.872 109 A HA 0.058 4.378 4.320 -0.001 0.000 0.214 109 A C 2.049 179.606 177.584 -0.045 0.000 1.187 109 A CA 1.248 53.215 52.037 -0.117 0.000 0.614 109 A CB -0.558 18.068 19.000 -0.624 0.000 0.826 109 A HN 0.434 nan 8.150 nan 0.000 0.442 110 L N -0.643 120.477 121.223 -0.172 0.000 2.191 110 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 110 L C 2.995 179.755 176.870 -0.184 0.000 1.103 110 L CA 0.783 55.551 54.840 -0.120 0.000 0.769 110 L CB -0.619 41.295 42.059 -0.243 0.000 0.908 110 L HN 0.470 nan 8.230 nan 0.000 0.438 111 A N 0.586 123.375 122.820 -0.052 0.000 1.841 111 A HA -0.222 4.098 4.320 -0.001 0.000 0.214 111 A C 2.478 180.119 177.584 0.096 0.000 1.195 111 A CA 2.299 54.349 52.037 0.023 0.000 0.611 111 A CB -1.014 18.002 19.000 0.026 0.000 0.835 111 A HN 0.464 nan 8.150 nan 0.000 0.443 112 T N -4.394 110.227 114.554 0.110 0.000 2.915 112 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 112 T C 1.590 176.444 174.700 0.256 0.000 1.071 112 T CA 1.559 63.715 62.100 0.094 0.000 1.132 112 T CB -0.400 68.405 68.868 -0.104 0.000 0.878 112 T HN 0.612 nan 8.240 nan 0.000 0.479 113 W N 0.925 122.359 121.300 0.223 0.000 2.436 113 W HA 0.255 4.914 4.660 -0.001 0.000 0.284 113 W C 1.529 178.246 176.519 0.330 0.000 1.225 113 W CA -0.043 57.506 57.345 0.340 0.000 1.271 113 W CB -0.637 29.090 29.460 0.445 0.000 1.114 113 W HN 0.316 nan 8.180 nan 0.000 0.559 114 F N -0.801 119.114 119.950 -0.059 0.000 2.367 114 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 114 F C 1.984 177.706 175.800 -0.131 0.000 1.094 114 F CA 0.630 58.468 58.000 -0.268 0.000 1.409 114 F CB -0.137 38.755 39.000 -0.180 0.000 1.064 114 F HN -0.330 nan 8.300 nan 0.000 0.528 115 V N -0.586 119.423 119.914 0.160 0.000 2.951 115 V HA -0.075 4.045 4.120 -0.001 0.000 0.255 115 V C 2.468 178.603 176.094 0.068 0.000 1.088 115 V CA 1.518 63.868 62.300 0.084 0.000 1.109 115 V CB -0.616 31.249 31.823 0.070 0.000 0.724 115 V HN 0.402 nan 8.190 nan 0.000 0.471 116 G N 0.285 109.150 108.800 0.110 0.000 2.422 116 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 116 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 116 G C 1.667 176.615 174.900 0.080 0.000 1.140 116 G CA 0.934 46.104 45.100 0.117 0.000 0.775 116 G HN 0.547 nan 8.290 nan 0.000 0.545 117 R N 0.486 121.011 120.500 0.042 0.000 2.317 117 R HA 0.304 4.644 4.340 -0.001 0.000 0.208 117 R C 1.754 178.040 176.300 -0.025 0.000 0.914 117 R CA 0.990 57.089 56.100 -0.001 0.000 1.060 117 R CB -0.391 29.870 30.300 -0.064 0.000 1.015 117 R HN 0.330 nan 8.270 nan 0.000 0.498 118 E N -1.019 119.172 120.200 -0.014 0.000 2.447 118 E HA -0.004 4.345 4.350 -0.001 0.000 0.204 118 E C 1.159 177.756 176.600 -0.006 0.000 0.977 118 E CA 0.330 56.716 56.400 -0.023 0.000 0.950 118 E CB 0.966 30.649 29.700 -0.028 0.000 0.975 118 E HN 0.505 nan 8.360 nan 0.000 0.496 119 Q N 0.982 120.787 119.800 0.009 0.000 2.432 119 Q HA -0.006 4.333 4.340 -0.001 0.000 0.205 119 Q C 1.291 177.297 176.000 0.010 0.000 0.945 119 Q CA 0.850 56.660 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 -0.914 119.292 120.200 0.009 0.000 2.075 120 E HA 0.142 4.491 4.350 -0.001 0.000 0.193 120 E C 1.084 177.683 176.600 -0.001 0.000 0.950 120 E CA 0.537 56.942 56.400 0.008 0.000 0.859 120 E CB -0.044 29.665 29.700 0.014 0.000 0.846 120 E HN 0.166 nan 8.360 nan 0.000 0.467 121 R N 0.000 120.495 120.500 -0.009 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 121 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 121 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535