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 2c5i_1_T DATA FIRST_RESID 6 DATA SEQUENCE DPFQQVVKDT KEQLNRINNY ITRHNTAGDD DQEEEIQDIL KDVEETIVDL DATA SEQUENCE DRSIIVXKRD ENEDVSGREA QVKNIKQQLD ALKLRFDRRI QEST 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.348 176.300 0.080 0.000 2.045 6 D CA 0.000 54.034 54.000 0.057 0.000 0.868 6 D CB 0.000 40.838 40.800 0.063 0.000 0.688 7 P HA 0.054 nan 4.420 nan 0.000 0.221 7 P C 1.585 178.956 177.300 0.119 0.000 1.155 7 P CA 0.331 63.480 63.100 0.082 0.000 0.812 7 P CB 0.130 31.871 31.700 0.067 0.000 0.801 8 F N 1.431 121.379 119.950 -0.003 0.000 2.075 8 F HA -0.177 4.349 4.527 -0.001 0.000 0.297 8 F C 2.330 178.128 175.800 -0.003 0.000 1.113 8 F CA 1.435 59.433 58.000 -0.003 0.000 1.218 8 F CB -0.423 38.575 39.000 -0.003 0.000 0.984 8 F HN -0.249 nan 8.300 nan 0.000 0.472 9 Q N 0.287 120.316 119.800 0.383 0.000 2.234 9 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 9 Q C 2.053 178.093 176.000 0.066 0.000 0.980 9 Q CA 1.565 57.496 55.803 0.213 0.000 0.869 9 Q CB -0.601 28.232 28.738 0.157 0.000 0.912 9 Q HN 0.508 nan 8.270 nan 0.000 0.436 10 Q N -0.162 119.664 119.800 0.044 0.000 2.083 10 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 10 Q C 2.038 178.015 176.000 -0.038 0.000 0.969 10 Q CA 0.960 56.766 55.803 0.005 0.000 0.838 10 Q CB -0.004 28.741 28.738 0.011 0.000 0.900 10 Q HN 0.184 nan 8.270 nan 0.000 0.436 11 V N -0.786 119.079 119.914 -0.082 0.000 2.307 11 V HA -0.210 3.911 4.120 0.001 0.000 0.245 11 V C 2.200 178.200 176.094 -0.157 0.000 1.045 11 V CA 1.457 63.678 62.300 -0.132 0.000 1.024 11 V CB -0.579 31.133 31.823 -0.185 0.000 0.651 11 V HN 0.200 nan 8.190 nan 0.000 0.449 12 V N 0.345 120.130 119.914 -0.215 0.000 2.317 12 V HA -0.376 3.745 4.120 0.001 0.000 0.251 12 V C 2.437 178.487 176.094 -0.073 0.000 1.065 12 V CA 2.673 64.875 62.300 -0.163 0.000 1.049 12 V CB -0.721 31.033 31.823 -0.115 0.000 0.651 12 V HN 0.611 nan 8.190 nan 0.000 0.450 13 K N -0.386 119.987 120.400 -0.045 0.000 2.062 13 K HA -0.181 4.140 4.320 0.001 0.000 0.205 13 K C 1.833 178.415 176.600 -0.029 0.000 1.051 13 K CA 1.604 57.878 56.287 -0.022 0.000 0.941 13 K CB -0.208 32.288 32.500 -0.006 0.000 0.719 13 K HN 0.418 nan 8.250 nan 0.000 0.440 14 D N 0.327 120.703 120.400 -0.040 0.000 2.149 14 D HA -0.126 4.515 4.640 0.001 0.000 0.198 14 D C 1.726 178.001 176.300 -0.042 0.000 0.990 14 D CA 1.529 55.506 54.000 -0.038 0.000 0.839 14 D CB -0.301 40.472 40.800 -0.044 0.000 0.948 14 D HN 0.291 nan 8.370 nan 0.000 0.460 15 T N 0.889 115.409 114.554 -0.056 0.000 2.732 15 T HA -0.060 4.291 4.350 0.001 0.000 0.261 15 T C 1.878 176.554 174.700 -0.041 0.000 1.040 15 T CA 0.725 62.791 62.100 -0.057 0.000 1.145 15 T CB 0.030 68.852 68.868 -0.078 0.000 0.866 15 T HN 0.130 nan 8.240 nan 0.000 0.427 16 K N 0.866 121.245 120.400 -0.035 0.000 2.059 16 K HA -0.210 4.110 4.320 0.001 0.000 0.212 16 K C 2.418 179.010 176.600 -0.013 0.000 1.050 16 K CA 1.749 58.024 56.287 -0.019 0.000 0.927 16 K CB -0.225 32.268 32.500 -0.012 0.000 0.714 16 K HN 0.264 nan 8.250 nan 0.000 0.447 17 E N 1.304 121.496 120.200 -0.014 0.000 2.150 17 E HA -0.212 4.138 4.350 0.001 0.000 0.193 17 E C 1.995 178.590 176.600 -0.009 0.000 0.985 17 E CA 1.330 57.726 56.400 -0.007 0.000 0.814 17 E CB -0.057 29.639 29.700 -0.007 0.000 0.752 17 E HN 0.170 nan 8.360 nan 0.000 0.466 18 Q N 0.303 120.091 119.800 -0.020 0.000 2.050 18 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 18 Q C 2.138 178.124 176.000 -0.022 0.000 0.980 18 Q CA 1.769 57.556 55.803 -0.026 0.000 0.840 18 Q CB -0.458 28.256 28.738 -0.039 0.000 0.898 18 Q HN 0.457 nan 8.270 nan 0.000 0.424 19 L N 0.132 121.342 121.223 -0.022 0.000 2.012 19 L HA -0.235 4.105 4.340 0.001 0.000 0.210 19 L C 2.120 178.994 176.870 0.006 0.000 1.073 19 L CA 1.888 56.720 54.840 -0.014 0.000 0.748 19 L CB -0.600 41.450 42.059 -0.015 0.000 0.891 19 L HN 0.385 nan 8.230 nan 0.000 0.431 20 N N -0.518 118.188 118.700 0.010 0.000 2.120 20 N HA -0.202 4.539 4.740 0.001 0.000 0.188 20 N C 1.947 177.480 175.510 0.038 0.000 1.024 20 N CA 0.845 53.909 53.050 0.024 0.000 0.852 20 N CB -0.079 38.419 38.487 0.018 0.000 1.003 20 N HN 0.172 nan 8.380 nan 0.000 0.424 21 R N 0.726 121.245 120.500 0.032 0.000 2.105 21 R HA -0.069 4.272 4.340 0.001 0.000 0.239 21 R C 1.830 178.180 176.300 0.083 0.000 1.135 21 R CA 1.181 57.310 56.100 0.048 0.000 0.967 21 R CB -0.115 30.198 30.300 0.022 0.000 0.861 21 R HN 0.277 nan 8.270 nan 0.000 0.442 22 I N 0.051 120.656 120.570 0.058 0.000 2.406 22 I HA -0.181 3.989 4.170 0.001 0.000 0.249 22 I C 1.944 178.147 176.117 0.143 0.000 1.122 22 I CA 0.636 61.985 61.300 0.082 0.000 1.431 22 I CB -0.244 37.761 38.000 0.008 0.000 1.087 22 I HN 0.201 nan 8.210 nan 0.000 0.424 23 N N 1.416 120.175 118.700 0.098 0.000 2.104 23 N HA -0.189 4.551 4.740 0.001 0.000 0.190 23 N C 1.559 177.134 175.510 0.108 0.000 1.024 23 N CA 1.538 54.648 53.050 0.098 0.000 0.853 23 N CB -0.159 38.365 38.487 0.063 0.000 1.008 23 N HN 0.217 nan 8.380 nan 0.000 0.424 24 N N -0.571 118.192 118.700 0.106 0.000 2.120 24 N HA -0.171 4.569 4.740 0.001 0.000 0.188 24 N C 1.522 177.112 175.510 0.135 0.000 1.024 24 N CA 0.733 53.841 53.050 0.097 0.000 0.852 24 N CB -0.698 37.841 38.487 0.087 0.000 1.003 24 N HN 0.418 nan 8.380 nan 0.000 0.424 25 Y N 1.693 122.047 120.300 0.090 0.000 2.114 25 Y HA -0.089 4.461 4.550 0.001 0.000 0.284 25 Y C 2.223 178.231 175.900 0.181 0.000 1.143 25 Y CA 1.375 59.563 58.100 0.148 0.000 1.135 25 Y CB -0.402 38.104 38.460 0.078 0.000 0.980 25 Y HN -0.060 nan 8.280 nan 0.000 0.499 26 I N -0.591 120.138 120.570 0.265 0.000 2.194 26 I HA -0.400 3.771 4.170 0.001 0.000 0.246 26 I C 2.205 178.351 176.117 0.048 0.000 1.093 26 I CA 1.989 63.392 61.300 0.172 0.000 1.355 26 I CB -0.664 37.453 38.000 0.195 0.000 1.046 26 I HN 0.266 nan 8.210 nan 0.000 0.413 27 T N -0.189 114.386 114.554 0.034 0.000 2.821 27 T HA -0.196 4.154 4.350 0.001 0.000 0.267 27 T C 2.025 176.678 174.700 -0.078 0.000 1.046 27 T CA 1.194 63.288 62.100 -0.010 0.000 1.139 27 T CB -0.223 68.645 68.868 0.001 0.000 0.871 27 T HN 0.316 nan 8.240 nan 0.000 0.454 28 R N 0.277 120.700 120.500 -0.128 0.000 2.193 28 R HA -0.001 4.340 4.340 0.001 0.000 0.213 28 R C 0.473 176.452 176.300 -0.535 0.000 1.055 28 R CA 0.861 56.780 56.100 -0.302 0.000 0.995 28 R CB 0.177 30.277 30.300 -0.333 0.000 0.893 28 R HN 0.477 nan 8.270 nan 0.000 0.459 29 H N 0.174 119.045 119.070 -0.331 0.000 2.471 29 H HA 0.155 4.712 4.556 0.001 0.000 0.234 29 H C -0.015 175.223 175.328 -0.149 0.000 1.388 29 H CA -0.472 55.400 56.048 -0.292 0.000 1.198 29 H CB 0.683 30.130 29.762 -0.525 0.000 1.714 29 H HN 0.170 nan 8.280 nan 0.000 0.536 30 N N 0.869 119.543 118.700 -0.043 0.000 2.228 30 N HA -0.154 4.586 4.740 0.001 0.000 0.199 30 N C 0.445 175.953 175.510 -0.003 0.000 0.985 30 N CA 1.449 54.487 53.050 -0.019 0.000 0.909 30 N CB -0.234 38.231 38.487 -0.036 0.000 1.020 30 N HN 0.346 nan 8.380 nan 0.000 0.472 31 T N 0.274 114.833 114.554 0.009 0.000 2.794 31 T HA 0.457 4.808 4.350 0.001 0.000 0.296 31 T C 0.572 175.290 174.700 0.030 0.000 0.949 31 T CA -0.413 61.694 62.100 0.013 0.000 1.101 31 T CB 1.426 70.305 68.868 0.018 0.000 0.905 31 T HN 0.206 nan 8.240 nan 0.000 0.516 32 A N 3.394 126.213 122.820 -0.001 0.000 3.074 32 A HA 0.532 4.853 4.320 0.001 0.000 0.251 32 A C 1.368 178.957 177.584 0.007 0.000 1.695 32 A CA -0.268 51.758 52.037 -0.019 0.000 1.343 32 A CB -0.829 18.119 19.000 -0.086 0.000 1.078 32 A HN 0.960 nan 8.150 nan 0.000 0.644 33 G N -0.470 108.359 108.800 0.047 0.000 2.593 33 G HA2 0.124 4.084 3.960 0.001 0.000 0.212 33 G HA3 0.124 4.084 3.960 0.001 0.000 0.212 33 G C 0.066 174.998 174.900 0.053 0.000 1.934 33 G CA -0.001 45.126 45.100 0.046 0.000 0.861 33 G HN 0.422 nan 8.290 nan 0.000 0.629 34 D N 1.313 121.753 120.400 0.066 0.000 4.812 34 D HA -0.066 4.575 4.640 0.001 0.000 0.206 34 D C 0.783 177.110 176.300 0.046 0.000 1.283 34 D CA 0.190 54.222 54.000 0.053 0.000 0.795 34 D CB 0.278 41.114 40.800 0.060 0.000 1.274 34 D HN 0.111 nan 8.370 nan 0.000 0.710 35 D N 2.614 123.033 120.400 0.032 0.000 2.149 35 D HA -0.145 4.496 4.640 0.001 0.000 0.198 35 D C 1.288 177.600 176.300 0.021 0.000 0.990 35 D CA 0.818 54.836 54.000 0.030 0.000 0.839 35 D CB 0.163 40.976 40.800 0.021 0.000 0.948 35 D HN 0.484 nan 8.370 nan 0.000 0.460 36 D N 0.486 120.890 120.400 0.008 0.000 2.120 36 D HA -0.165 4.475 4.640 0.001 0.000 0.191 36 D C 2.117 178.400 176.300 -0.029 0.000 0.994 36 D CA 1.022 55.015 54.000 -0.012 0.000 0.838 36 D CB -0.374 40.415 40.800 -0.019 0.000 0.976 36 D HN 0.210 nan 8.370 nan 0.000 0.447 37 Q N 0.298 120.072 119.800 -0.043 0.000 2.170 37 Q HA -0.135 4.205 4.340 0.001 0.000 0.203 37 Q C 2.126 178.106 176.000 -0.033 0.000 0.976 37 Q CA 0.648 56.384 55.803 -0.112 0.000 0.858 37 Q CB -0.237 28.370 28.738 -0.218 0.000 0.907 37 Q HN 0.522 nan 8.270 nan 0.000 0.433 38 E N 0.920 121.157 120.200 0.062 0.000 2.085 38 E HA -0.239 4.111 4.350 0.001 0.000 0.194 38 E C 1.857 178.522 176.600 0.108 0.000 0.994 38 E CA 1.257 57.757 56.400 0.168 0.000 0.801 38 E CB 0.135 29.926 29.700 0.151 0.000 0.743 38 E HN 0.387 nan 8.360 nan 0.000 0.453 39 E N 0.135 120.357 120.200 0.037 0.000 2.046 39 E HA -0.225 4.125 4.350 0.001 0.000 0.190 39 E C 1.978 178.552 176.600 -0.042 0.000 0.982 39 E CA 1.230 57.632 56.400 0.004 0.000 0.800 39 E CB 0.008 29.707 29.700 -0.003 0.000 0.756 39 E HN 0.136 nan 8.360 nan 0.000 0.449 40 E N 0.636 120.799 120.200 -0.063 0.000 2.058 40 E HA -0.205 4.145 4.350 0.001 0.000 0.194 40 E C 1.943 178.464 176.600 -0.130 0.000 0.997 40 E CA 1.754 58.095 56.400 -0.097 0.000 0.801 40 E CB -0.238 29.390 29.700 -0.121 0.000 0.746 40 E HN 0.357 nan 8.360 nan 0.000 0.450 41 I N 0.440 120.920 120.570 -0.150 0.000 2.208 41 I HA -0.302 3.868 4.170 0.001 0.000 0.245 41 I C 2.482 178.422 176.117 -0.295 0.000 1.097 41 I CA 1.037 62.207 61.300 -0.217 0.000 1.363 41 I CB -0.285 37.599 38.000 -0.194 0.000 1.051 41 I HN 0.228 nan 8.210 nan 0.000 0.413 42 Q N 0.357 120.011 119.800 -0.244 0.000 2.119 42 Q HA -0.184 4.156 4.340 0.001 0.000 0.201 42 Q C 1.804 177.714 176.000 -0.150 0.000 0.972 42 Q CA 1.421 57.085 55.803 -0.232 0.000 0.847 42 Q CB -0.375 28.298 28.738 -0.108 0.000 0.903 42 Q HN 0.473 nan 8.270 nan 0.000 0.433 43 D N 0.368 120.702 120.400 -0.110 0.000 2.092 43 D HA -0.143 4.498 4.640 0.001 0.000 0.193 43 D C 2.035 178.278 176.300 -0.096 0.000 0.994 43 D CA 1.011 54.959 54.000 -0.087 0.000 0.828 43 D CB -0.281 40.475 40.800 -0.073 0.000 0.963 43 D HN 0.246 nan 8.370 nan 0.000 0.450 44 I N 0.435 120.937 120.570 -0.113 0.000 2.226 44 I HA -0.234 3.936 4.170 0.001 0.000 0.245 44 I C 2.449 178.499 176.117 -0.112 0.000 1.100 44 I CA 0.682 61.919 61.300 -0.106 0.000 1.374 44 I CB -0.186 37.746 38.000 -0.113 0.000 1.057 44 I HN 0.002 nan 8.210 nan 0.000 0.413 45 L N 0.436 121.570 121.223 -0.148 0.000 2.131 45 L HA -0.208 4.133 4.340 0.001 0.000 0.210 45 L C 2.590 179.397 176.870 -0.106 0.000 1.092 45 L CA 1.062 55.815 54.840 -0.145 0.000 0.759 45 L CB -0.467 41.459 42.059 -0.222 0.000 0.903 45 L HN 0.194 nan 8.230 nan 0.000 0.435 46 K N 0.508 120.849 120.400 -0.099 0.000 2.025 46 K HA -0.167 4.153 4.320 0.001 0.000 0.207 46 K C 1.624 178.188 176.600 -0.060 0.000 1.049 46 K CA 1.555 57.800 56.287 -0.071 0.000 0.933 46 K CB -0.293 32.169 32.500 -0.062 0.000 0.714 46 K HN 0.138 nan 8.250 nan 0.000 0.438 47 D N -0.082 120.280 120.400 -0.064 0.000 2.104 47 D HA -0.153 4.487 4.640 0.001 0.000 0.194 47 D C 1.945 178.210 176.300 -0.058 0.000 0.994 47 D CA 1.586 55.552 54.000 -0.057 0.000 0.830 47 D CB -0.355 40.410 40.800 -0.058 0.000 0.959 47 D HN 0.048 nan 8.370 nan 0.000 0.452 48 V N 1.544 121.420 119.914 -0.064 0.000 2.332 48 V HA -0.252 3.869 4.120 0.001 0.000 0.248 48 V C 2.267 178.328 176.094 -0.055 0.000 1.055 48 V CA 1.750 64.013 62.300 -0.062 0.000 1.038 48 V CB -0.571 31.213 31.823 -0.065 0.000 0.651 48 V HN 0.261 nan 8.190 nan 0.000 0.450 49 E N -0.016 120.153 120.200 -0.052 0.000 2.118 49 E HA -0.254 4.097 4.350 0.001 0.000 0.195 49 E C 2.175 178.753 176.600 -0.037 0.000 0.992 49 E CA 1.588 57.963 56.400 -0.041 0.000 0.804 49 E CB -0.156 29.523 29.700 -0.036 0.000 0.741 49 E HN 0.729 nan 8.360 nan 0.000 0.458 50 E N 0.171 120.347 120.200 -0.039 0.000 2.122 50 E HA -0.053 4.297 4.350 0.001 0.000 0.190 50 E C 2.088 178.664 176.600 -0.040 0.000 0.977 50 E CA 0.928 57.307 56.400 -0.034 0.000 0.820 50 E CB 0.005 29.685 29.700 -0.032 0.000 0.770 50 E HN 0.129 nan 8.360 nan 0.000 0.462 51 T N 1.731 116.255 114.554 -0.051 0.000 2.778 51 T HA -0.144 4.207 4.350 0.001 0.000 0.269 51 T C 1.911 176.565 174.700 -0.076 0.000 1.050 51 T CA 0.936 62.996 62.100 -0.066 0.000 1.137 51 T CB -0.114 68.709 68.868 -0.076 0.000 0.860 51 T HN 0.125 nan 8.240 nan 0.000 0.468 52 I N 0.435 120.968 120.570 -0.062 0.000 2.406 52 I HA -0.081 4.089 4.170 0.001 0.000 0.249 52 I C 2.363 178.460 176.117 -0.033 0.000 1.122 52 I CA 0.537 61.803 61.300 -0.056 0.000 1.431 52 I CB -0.253 37.722 38.000 -0.041 0.000 1.087 52 I HN 0.076 nan 8.210 nan 0.000 0.424 53 V N 0.955 120.854 119.914 -0.025 0.000 2.332 53 V HA -0.311 3.809 4.120 0.001 0.000 0.248 53 V C 2.038 178.128 176.094 -0.008 0.000 1.055 53 V CA 1.943 64.236 62.300 -0.011 0.000 1.038 53 V CB -0.726 31.091 31.823 -0.010 0.000 0.651 53 V HN 0.402 nan 8.190 nan 0.000 0.450 54 D N 0.313 120.699 120.400 -0.023 0.000 2.077 54 D HA -0.136 4.504 4.640 0.001 0.000 0.193 54 D C 2.197 178.494 176.300 -0.004 0.000 0.989 54 D CA 1.321 55.310 54.000 -0.017 0.000 0.831 54 D CB -0.524 40.254 40.800 -0.037 0.000 0.979 54 D HN 0.316 nan 8.370 nan 0.000 0.449 55 L N 0.913 122.099 121.223 -0.061 0.000 2.034 55 L HA -0.249 4.091 4.340 0.001 0.000 0.217 55 L C 2.090 179.035 176.870 0.125 0.000 1.077 55 L CA 1.412 56.216 54.840 -0.060 0.000 0.769 55 L CB -0.509 41.395 42.059 -0.259 0.000 0.890 55 L HN -0.010 nan 8.230 nan 0.000 0.435 56 D N -0.406 120.034 120.400 0.067 0.000 2.144 56 D HA -0.149 4.492 4.640 0.001 0.000 0.199 56 D C 2.392 178.739 176.300 0.078 0.000 0.984 56 D CA 1.099 55.147 54.000 0.080 0.000 0.834 56 D CB -0.068 40.757 40.800 0.042 0.000 0.955 56 D HN 0.259 nan 8.370 nan 0.000 0.465 57 R N 0.162 120.699 120.500 0.061 0.000 2.066 57 R HA -0.050 4.291 4.340 0.001 0.000 0.232 57 R C 2.419 178.760 176.300 0.067 0.000 1.131 57 R CA 1.070 57.200 56.100 0.050 0.000 0.955 57 R CB -0.371 29.949 30.300 0.033 0.000 0.851 57 R HN -0.011 nan 8.270 nan 0.000 0.432 58 S N 0.819 116.582 115.700 0.106 0.000 2.365 58 S HA -0.172 4.299 4.470 0.001 0.000 0.225 58 S C 1.911 176.571 174.600 0.100 0.000 1.039 58 S CA 1.391 59.673 58.200 0.137 0.000 1.033 58 S CB -0.205 63.161 63.200 0.276 0.000 0.887 58 S HN 0.219 nan 8.310 nan 0.000 0.447 59 I N 0.843 121.487 120.570 0.123 0.000 2.208 59 I HA -0.200 3.971 4.170 0.001 0.000 0.245 59 I C 2.152 178.280 176.117 0.019 0.000 1.097 59 I CA 1.322 62.647 61.300 0.041 0.000 1.363 59 I CB -0.356 37.684 38.000 0.066 0.000 1.051 59 I HN 0.342 nan 8.210 nan 0.000 0.413 60 I N 0.240 120.830 120.570 0.032 0.000 2.202 60 I HA -0.159 4.012 4.170 0.001 0.000 0.242 60 I C 1.463 177.586 176.117 0.011 0.000 1.091 60 I CA 0.674 61.984 61.300 0.018 0.000 1.368 60 I CB -0.300 37.712 38.000 0.020 0.000 1.058 60 I HN 0.085 nan 8.210 nan 0.000 0.410 64 R N 1.485 121.976 120.500 -0.016 0.000 2.193 64 R HA -0.005 4.336 4.340 0.001 0.000 0.213 64 R C 0.127 176.416 176.300 -0.018 0.000 1.055 64 R CA 0.683 56.774 56.100 -0.014 0.000 0.995 64 R CB -0.105 30.189 30.300 -0.010 0.000 0.893 64 R HN 0.046 nan 8.270 nan 0.000 0.459 65 D N 1.645 122.032 120.400 -0.023 0.000 2.363 65 D HA -0.046 4.594 4.640 0.001 0.000 0.263 65 D C 0.758 177.041 176.300 -0.028 0.000 1.258 65 D CA 0.306 54.291 54.000 -0.026 0.000 0.907 65 D CB 0.695 41.475 40.800 -0.033 0.000 1.107 65 D HN 0.040 nan 8.370 nan 0.000 0.495 66 E N 2.937 123.123 120.200 -0.023 0.000 2.268 66 E HA -0.178 4.173 4.350 0.001 0.000 0.195 66 E C 1.377 177.962 176.600 -0.025 0.000 0.995 66 E CA 0.599 56.986 56.400 -0.021 0.000 0.836 66 E CB -0.001 29.690 29.700 -0.016 0.000 0.763 66 E HN 0.624 nan 8.360 nan 0.000 0.491 67 N N 1.293 119.976 118.700 -0.029 0.000 2.132 67 N HA -0.168 4.572 4.740 0.001 0.000 0.187 67 N C 0.963 176.447 175.510 -0.045 0.000 1.038 67 N CA 0.546 53.577 53.050 -0.033 0.000 0.846 67 N CB -0.685 37.783 38.487 -0.031 0.000 1.012 67 N HN 0.014 nan 8.380 nan 0.000 0.429 68 E N 0.870 121.035 120.200 -0.058 0.000 2.534 68 E HA -0.180 4.170 4.350 0.001 0.000 0.264 68 E C -0.876 175.672 176.600 -0.087 0.000 0.981 68 E CA 0.239 56.587 56.400 -0.087 0.000 0.948 68 E CB 0.175 29.811 29.700 -0.105 0.000 0.934 68 E HN 0.288 nan 8.360 nan 0.000 0.459 69 D N 4.711 125.047 120.400 -0.107 0.000 2.619 69 D HA 0.051 4.692 4.640 0.001 0.000 0.224 69 D C 0.984 177.221 176.300 -0.106 0.000 1.133 69 D CA -0.228 53.719 54.000 -0.089 0.000 1.017 69 D CB 0.018 40.772 40.800 -0.077 0.000 1.077 69 D HN 0.243 nan 8.370 nan 0.000 0.503 70 V N 2.023 121.883 119.914 -0.090 0.000 2.215 70 V HA -0.341 3.779 4.120 0.001 0.000 0.249 70 V C 2.401 178.464 176.094 -0.052 0.000 1.054 70 V CA 2.314 64.566 62.300 -0.080 0.000 1.012 70 V CB -0.780 31.013 31.823 -0.049 0.000 0.639 70 V HN 0.501 nan 8.190 nan 0.000 0.448 71 S N 0.688 116.369 115.700 -0.032 0.000 2.387 71 S HA -0.192 4.279 4.470 0.001 0.000 0.230 71 S C 1.965 176.559 174.600 -0.010 0.000 1.035 71 S CA 1.418 59.610 58.200 -0.014 0.000 1.014 71 S CB -0.902 62.291 63.200 -0.011 0.000 0.836 71 S HN 0.734 nan 8.310 nan 0.000 0.466 72 G N 0.818 109.606 108.800 -0.021 0.000 2.534 72 G HA2 -0.076 3.885 3.960 0.001 0.000 0.217 72 G HA3 -0.076 3.885 3.960 0.001 0.000 0.217 72 G C 1.528 176.429 174.900 0.002 0.000 1.128 72 G CA 0.125 45.218 45.100 -0.011 0.000 0.784 72 G HN 0.402 nan 8.290 nan 0.000 0.542 73 R N 0.210 120.695 120.500 -0.026 0.000 2.105 73 R HA 0.062 4.402 4.340 0.001 0.000 0.214 73 R C 2.555 178.926 176.300 0.118 0.000 1.091 73 R CA 0.930 57.030 56.100 0.001 0.000 1.007 73 R CB -0.088 30.041 30.300 -0.285 0.000 0.912 73 R HN 0.577 nan 8.270 nan 0.000 0.450 74 E N 0.592 120.830 120.200 0.063 0.000 2.268 74 E HA -0.090 4.261 4.350 0.001 0.000 0.195 74 E C 1.613 178.253 176.600 0.066 0.000 0.995 74 E CA 1.034 57.481 56.400 0.078 0.000 0.836 74 E CB -0.026 29.701 29.700 0.046 0.000 0.763 74 E HN 0.238 nan 8.360 nan 0.000 0.491 75 A N 1.741 124.593 122.820 0.053 0.000 1.929 75 A HA -0.169 4.151 4.320 0.001 0.000 0.216 75 A C 2.144 179.762 177.584 0.056 0.000 1.176 75 A CA 1.155 53.218 52.037 0.043 0.000 0.628 75 A CB -0.328 18.690 19.000 0.030 0.000 0.816 75 A HN 0.242 nan 8.150 nan 0.000 0.444 76 Q N -0.473 119.378 119.800 0.085 0.000 2.297 76 Q HA -0.047 4.294 4.340 0.001 0.000 0.204 76 Q C 1.920 177.965 176.000 0.074 0.000 0.962 76 Q CA 1.283 57.141 55.803 0.092 0.000 0.879 76 Q CB -0.167 28.662 28.738 0.150 0.000 0.947 76 Q HN 0.516 nan 8.270 nan 0.000 0.462 77 V N 1.004 120.972 119.914 0.090 0.000 2.446 77 V HA -0.193 3.927 4.120 0.001 0.000 0.244 77 V C 2.240 178.353 176.094 0.031 0.000 1.039 77 V CA 1.445 63.777 62.300 0.053 0.000 1.045 77 V CB -0.401 31.472 31.823 0.083 0.000 0.681 77 V HN 0.271 nan 8.190 nan 0.000 0.459 78 K N 0.895 121.317 120.400 0.037 0.000 2.034 78 K HA -0.309 4.012 4.320 0.001 0.000 0.214 78 K C 2.166 178.777 176.600 0.019 0.000 1.051 78 K CA 2.277 58.579 56.287 0.025 0.000 0.931 78 K CB -0.422 32.093 32.500 0.025 0.000 0.715 78 K HN 0.524 nan 8.250 nan 0.000 0.446 79 N N 0.747 119.460 118.700 0.022 0.000 2.104 79 N HA -0.194 4.547 4.740 0.001 0.000 0.190 79 N C 1.931 177.446 175.510 0.009 0.000 1.024 79 N CA 1.602 54.661 53.050 0.016 0.000 0.853 79 N CB -0.091 38.408 38.487 0.020 0.000 1.008 79 N HN 0.287 nan 8.380 nan 0.000 0.424 80 I N 1.143 121.715 120.570 0.003 0.000 2.315 80 I HA -0.213 3.957 4.170 0.001 0.000 0.248 80 I C 2.315 178.426 176.117 -0.010 0.000 1.117 80 I CA 0.882 62.176 61.300 -0.010 0.000 1.404 80 I CB -0.101 37.883 38.000 -0.027 0.000 1.071 80 I HN 0.137 nan 8.210 nan 0.000 0.419 81 K N 0.397 120.794 120.400 -0.005 0.000 2.063 81 K HA -0.252 4.069 4.320 0.001 0.000 0.208 81 K C 2.118 178.719 176.600 0.001 0.000 1.048 81 K CA 1.518 57.803 56.287 -0.003 0.000 0.928 81 K CB -0.231 32.270 32.500 0.002 0.000 0.713 81 K HN 0.403 nan 8.250 nan 0.000 0.442 82 Q N 0.724 120.528 119.800 0.005 0.000 2.050 82 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 82 Q C 2.315 178.320 176.000 0.008 0.000 0.980 82 Q CA 1.538 57.346 55.803 0.008 0.000 0.840 82 Q CB -0.037 28.707 28.738 0.010 0.000 0.898 82 Q HN 0.323 nan 8.270 nan 0.000 0.424 83 Q N 0.314 120.118 119.800 0.006 0.000 2.030 83 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 83 Q C 2.097 178.099 176.000 0.003 0.000 0.986 83 Q CA 1.389 57.195 55.803 0.005 0.000 0.843 83 Q CB -0.157 28.582 28.738 0.002 0.000 0.904 83 Q HN 0.323 nan 8.270 nan 0.000 0.420 84 L N 1.274 122.494 121.223 -0.005 0.000 2.012 84 L HA -0.215 4.125 4.340 0.001 0.000 0.210 84 L C 1.541 178.410 176.870 -0.001 0.000 1.073 84 L CA 2.207 57.040 54.840 -0.012 0.000 0.748 84 L CB -0.625 41.421 42.059 -0.021 0.000 0.891 84 L HN 0.233 nan 8.230 nan 0.000 0.431 85 D N -0.398 120.005 120.400 0.005 0.000 2.144 85 D HA -0.083 4.557 4.640 0.001 0.000 0.200 85 D C 2.240 178.554 176.300 0.023 0.000 0.978 85 D CA 1.371 55.379 54.000 0.013 0.000 0.833 85 D CB -0.245 40.562 40.800 0.012 0.000 0.961 85 D HN 0.479 nan 8.370 nan 0.000 0.470 86 A N 0.699 123.532 122.820 0.022 0.000 1.892 86 A HA -0.181 4.139 4.320 0.001 0.000 0.218 86 A C 2.138 179.748 177.584 0.042 0.000 1.188 86 A CA 1.268 53.322 52.037 0.029 0.000 0.631 86 A CB -0.789 18.225 19.000 0.024 0.000 0.822 86 A HN 0.281 nan 8.150 nan 0.000 0.447 87 L N -0.682 120.565 121.223 0.040 0.000 2.217 87 L HA -0.007 4.334 4.340 0.001 0.000 0.211 87 L C 2.108 179.030 176.870 0.086 0.000 1.107 87 L CA 1.897 56.772 54.840 0.058 0.000 0.783 87 L CB -0.360 41.720 42.059 0.034 0.000 0.919 87 L HN 0.315 nan 8.230 nan 0.000 0.442 88 K N -1.123 119.313 120.400 0.061 0.000 2.148 88 K HA -0.133 4.188 4.320 0.001 0.000 0.204 88 K C 1.889 178.573 176.600 0.141 0.000 1.050 88 K CA 0.966 57.306 56.287 0.089 0.000 0.942 88 K CB -0.195 32.332 32.500 0.046 0.000 0.724 88 K HN 0.180 nan 8.250 nan 0.000 0.446 89 L N 1.626 122.906 121.223 0.094 0.000 2.027 89 L HA -0.131 4.210 4.340 0.001 0.000 0.206 89 L C 2.052 178.976 176.870 0.091 0.000 1.074 89 L CA 1.615 56.502 54.840 0.079 0.000 0.745 89 L CB -0.533 41.556 42.059 0.051 0.000 0.898 89 L HN 0.068 nan 8.230 nan 0.000 0.433 90 R N -1.744 118.816 120.500 0.100 0.000 2.083 90 R HA -0.249 4.092 4.340 0.001 0.000 0.237 90 R C 2.257 178.630 176.300 0.122 0.000 1.137 90 R CA 1.914 58.072 56.100 0.097 0.000 0.951 90 R CB -0.796 29.568 30.300 0.107 0.000 0.851 90 R HN 0.287 nan 8.270 nan 0.000 0.434 91 F N 2.347 122.313 119.950 0.027 0.000 2.069 91 F HA -0.255 4.273 4.527 0.001 0.000 0.298 91 F C 1.807 177.621 175.800 0.023 0.000 1.113 91 F CA 1.870 59.888 58.000 0.030 0.000 1.214 91 F CB -0.234 38.782 39.000 0.026 0.000 0.978 91 F HN -0.030 nan 8.300 nan 0.000 0.474 92 D N -0.024 120.443 120.400 0.112 0.000 2.097 92 D HA -0.164 4.477 4.640 0.001 0.000 0.195 92 D C 2.423 178.688 176.300 -0.059 0.000 0.989 92 D CA 1.399 55.403 54.000 0.007 0.000 0.827 92 D CB -0.486 40.359 40.800 0.075 0.000 0.966 92 D HN 0.300 nan 8.370 nan 0.000 0.456 93 R N 0.369 120.857 120.500 -0.021 0.000 2.096 93 R HA -0.110 4.231 4.340 0.001 0.000 0.240 93 R C 2.422 178.683 176.300 -0.064 0.000 1.139 93 R CA 1.161 57.243 56.100 -0.029 0.000 0.952 93 R CB -0.207 30.091 30.300 -0.004 0.000 0.854 93 R HN 0.108 nan 8.270 nan 0.000 0.436 94 R N 1.165 121.611 120.500 -0.091 0.000 2.091 94 R HA -0.139 4.201 4.340 0.001 0.000 0.238 94 R C 2.212 178.410 176.300 -0.170 0.000 1.136 94 R CA 1.575 57.605 56.100 -0.117 0.000 0.959 94 R CB -0.378 29.851 30.300 -0.118 0.000 0.856 94 R HN 0.249 nan 8.270 nan 0.000 0.437 95 I N 1.084 121.488 120.570 -0.276 0.000 2.248 95 I HA -0.315 3.856 4.170 0.001 0.000 0.248 95 I C 2.182 178.225 176.117 -0.124 0.000 1.107 95 I CA 1.503 62.658 61.300 -0.241 0.000 1.373 95 I CB -0.197 37.620 38.000 -0.306 0.000 1.055 95 I HN 0.318 nan 8.210 nan 0.000 0.418 96 Q N 0.517 120.260 119.800 -0.094 0.000 2.488 96 Q HA -0.030 4.310 4.340 0.001 0.000 0.211 96 Q C 0.007 175.980 176.000 -0.046 0.000 0.967 96 Q CA 0.476 56.245 55.803 -0.056 0.000 0.926 96 Q CB 0.068 28.782 28.738 -0.040 0.000 0.992 96 Q HN 0.587 nan 8.270 nan 0.000 0.506 97 E N -0.257 119.910 120.200 -0.054 0.000 2.242 97 E HA 0.205 4.556 4.350 0.001 0.000 0.275 97 E C 0.208 176.784 176.600 -0.041 0.000 1.002 97 E CA -0.365 56.010 56.400 -0.041 0.000 0.841 97 E CB 1.587 31.264 29.700 -0.038 0.000 1.109 97 E HN -0.075 nan 8.360 nan 0.000 0.394 98 S N 1.010 116.693 115.700 -0.029 0.000 2.537 98 S HA -0.094 4.377 4.470 0.001 0.000 0.214 98 S C 0.890 175.475 174.600 -0.024 0.000 1.157 98 S CA 1.267 59.453 58.200 -0.023 0.000 1.500 98 S CB -0.078 63.112 63.200 -0.016 0.000 1.050 98 S HN 0.733 nan 8.310 nan 0.000 0.387 99 T N 0.000 114.544 114.554 -0.016 0.000 3.816 99 T HA 0.000 4.350 4.350 0.001 0.000 0.228 99 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 99 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 99 T HN 0.000 nan 8.240 nan 0.000 0.658