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 3mgq_1_D DATA FIRST_RESID 23 DATA SEQUENCE GKKRRKTRKE SYAIYVYKVL KQVHPDTGIS SKAMSIMNSF VNDVFERIAG DATA SEQUENCE EASRLAHYNK RSTITSREIQ TAVRLLLPGE LAKHAVSEGT KAVTKYTSAK 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 23 G C 0.000 174.895 174.900 -0.008 0.000 0.946 23 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 24 K N -0.246 120.148 120.400 -0.009 0.000 6.536 24 K HA -0.137 4.184 4.320 0.002 0.000 0.703 24 K C -0.598 175.997 176.600 -0.008 0.000 1.892 24 K CA 0.620 56.902 56.287 -0.009 0.000 1.651 24 K CB -0.399 32.095 32.500 -0.009 0.000 1.852 24 K HN 0.613 nan 8.250 nan 0.000 0.324 25 K N 2.837 123.232 120.400 -0.008 0.000 2.347 25 K HA 0.363 4.684 4.320 0.002 0.000 0.262 25 K C 0.369 176.965 176.600 -0.007 0.000 1.052 25 K CA -0.502 55.781 56.287 -0.008 0.000 0.946 25 K CB 1.055 33.550 32.500 -0.007 0.000 1.220 25 K HN 0.478 nan 8.250 nan 0.000 0.450 26 R N 1.853 122.349 120.500 -0.007 0.000 3.952 26 R HA -0.325 4.016 4.340 0.002 0.000 0.310 26 R C -0.732 175.564 176.300 -0.007 0.000 1.248 26 R CA 1.152 57.248 56.100 -0.007 0.000 0.912 26 R CB -0.940 29.356 30.300 -0.006 0.000 1.290 26 R HN 0.661 nan 8.270 nan 0.000 0.549 27 R N 0.246 120.741 120.500 -0.009 0.000 2.532 27 R HA -0.168 4.173 4.340 0.002 0.000 0.317 27 R C -0.813 175.481 176.300 -0.010 0.000 1.026 27 R CA 1.499 57.593 56.100 -0.010 0.000 0.846 27 R CB -0.874 29.421 30.300 -0.010 0.000 2.375 27 R HN 0.391 nan 8.270 nan 0.000 0.497 28 K N 2.431 122.824 120.400 -0.011 0.000 2.524 28 K HA 0.028 4.349 4.320 0.002 0.000 0.279 28 K C -0.114 176.477 176.600 -0.014 0.000 0.993 28 K CA 0.854 57.133 56.287 -0.012 0.000 1.030 28 K CB 0.384 32.876 32.500 -0.013 0.000 0.891 28 K HN 0.608 nan 8.250 nan 0.000 0.488 29 T N 2.260 116.805 114.554 -0.014 0.000 2.916 29 T HA 0.115 4.466 4.350 0.002 0.000 0.303 29 T C 0.004 174.692 174.700 -0.020 0.000 1.025 29 T CA -0.744 61.347 62.100 -0.016 0.000 1.142 29 T CB 0.343 69.202 68.868 -0.015 0.000 0.947 29 T HN 0.641 nan 8.240 nan 0.000 0.544 30 R N 0.930 121.416 120.500 -0.023 0.000 2.486 30 R HA 0.225 4.566 4.340 0.002 0.000 0.303 30 R C -0.301 175.980 176.300 -0.033 0.000 0.958 30 R CA -0.457 55.626 56.100 -0.028 0.000 1.077 30 R CB -0.018 30.263 30.300 -0.031 0.000 0.921 30 R HN 0.427 nan 8.270 nan 0.000 0.406 31 K N 3.570 123.950 120.400 -0.033 0.000 2.354 31 K HA 0.077 4.398 4.320 0.002 0.000 0.257 31 K C -0.904 175.668 176.600 -0.047 0.000 1.062 31 K CA -0.549 55.716 56.287 -0.036 0.000 0.971 31 K CB 0.663 33.148 32.500 -0.026 0.000 1.305 31 K HN 0.783 nan 8.250 nan 0.000 0.449 32 E N 1.664 121.825 120.200 -0.065 0.000 2.301 32 E HA 0.468 4.819 4.350 0.002 0.000 0.275 32 E C -0.568 175.964 176.600 -0.114 0.000 1.030 32 E CA -0.816 55.530 56.400 -0.091 0.000 0.852 32 E CB 1.318 30.951 29.700 -0.111 0.000 1.060 32 E HN 0.415 nan 8.360 nan 0.000 0.401 33 S N 2.018 117.651 115.700 -0.112 0.000 2.651 33 S HA 0.261 4.732 4.470 0.002 0.000 0.279 33 S C -0.489 174.069 174.600 -0.070 0.000 1.148 33 S CA -0.873 57.272 58.200 -0.090 0.000 0.837 33 S CB 0.392 63.598 63.200 0.011 0.000 1.138 33 S HN 0.583 nan 8.310 nan 0.000 0.478 34 Y N 0.812 121.187 120.300 0.124 0.000 2.529 34 Y HA 0.315 4.866 4.550 0.002 0.000 0.290 34 Y C 2.426 178.449 175.900 0.206 0.000 1.177 34 Y CA 0.328 58.592 58.100 0.273 0.000 1.305 34 Y CB -0.492 38.078 38.460 0.184 0.000 1.047 34 Y HN 0.856 nan 8.280 nan 0.000 0.522 35 A N 1.006 123.942 122.820 0.193 0.000 1.978 35 A HA -0.218 4.103 4.320 0.002 0.000 0.220 35 A C 2.166 179.783 177.584 0.055 0.000 1.170 35 A CA 2.029 54.139 52.037 0.122 0.000 0.636 35 A CB -1.029 18.006 19.000 0.059 0.000 0.810 35 A HN 0.686 nan 8.150 nan 0.000 0.448 36 I N -4.159 116.328 120.570 -0.138 0.000 2.353 36 I HA -0.199 3.972 4.170 0.002 0.000 0.248 36 I C 2.267 178.287 176.117 -0.161 0.000 1.119 36 I CA 1.411 62.575 61.300 -0.225 0.000 1.417 36 I CB -0.688 37.085 38.000 -0.378 0.000 1.078 36 I HN 0.320 nan 8.210 nan 0.000 0.421 37 Y N 1.576 121.963 120.300 0.145 0.000 2.200 37 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 37 Y C 2.792 178.779 175.900 0.145 0.000 1.137 37 Y CA 1.299 59.486 58.100 0.145 0.000 1.163 37 Y CB -0.781 37.783 38.460 0.173 0.000 0.988 37 Y HN -0.049 nan 8.280 nan 0.000 0.518 38 V N -0.830 119.263 119.914 0.299 0.000 2.358 38 V HA -0.319 3.802 4.120 0.002 0.000 0.246 38 V C 1.979 178.180 176.094 0.177 0.000 1.047 38 V CA 1.856 64.288 62.300 0.220 0.000 1.035 38 V CB -0.811 31.140 31.823 0.214 0.000 0.658 38 V HN 0.425 nan 8.190 nan 0.000 0.452 39 Y N 1.021 121.362 120.300 0.069 0.000 2.165 39 Y HA -0.264 4.287 4.550 0.002 0.000 0.286 39 Y C 2.510 178.437 175.900 0.045 0.000 1.155 39 Y CA 1.952 60.077 58.100 0.042 0.000 1.164 39 Y CB -0.135 38.331 38.460 0.009 0.000 0.978 39 Y HN 0.174 nan 8.280 nan 0.000 0.513 40 K N -0.837 119.651 120.400 0.146 0.000 2.009 40 K HA -0.178 4.143 4.320 0.002 0.000 0.210 40 K C 1.949 178.559 176.600 0.017 0.000 1.049 40 K CA 1.856 58.191 56.287 0.081 0.000 0.929 40 K CB -0.528 32.048 32.500 0.128 0.000 0.714 40 K HN 0.147 nan 8.250 nan 0.000 0.440 41 V N 1.607 121.551 119.914 0.051 0.000 2.490 41 V HA -0.220 3.901 4.120 0.002 0.000 0.250 41 V C 2.121 178.204 176.094 -0.017 0.000 1.061 41 V CA 1.378 63.696 62.300 0.031 0.000 1.064 41 V CB -0.379 31.483 31.823 0.066 0.000 0.670 41 V HN 0.290 nan 8.190 nan 0.000 0.461 42 L N 0.073 121.260 121.223 -0.060 0.000 2.056 42 L HA -0.095 4.246 4.340 0.002 0.000 0.207 42 L C 2.399 179.194 176.870 -0.124 0.000 1.078 42 L CA 1.937 56.721 54.840 -0.093 0.000 0.749 42 L CB -0.746 41.212 42.059 -0.169 0.000 0.901 42 L HN 0.103 nan 8.230 nan 0.000 0.433 43 K N -0.200 120.077 120.400 -0.204 0.000 2.097 43 K HA -0.176 4.145 4.320 0.002 0.000 0.206 43 K C 2.097 178.651 176.600 -0.076 0.000 1.049 43 K CA 1.704 57.899 56.287 -0.154 0.000 0.933 43 K CB -0.402 32.011 32.500 -0.145 0.000 0.717 43 K HN 0.585 nan 8.250 nan 0.000 0.442 44 Q N 0.386 120.150 119.800 -0.060 0.000 2.096 44 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 44 Q C 2.155 178.104 176.000 -0.085 0.000 0.982 44 Q CA 1.930 57.703 55.803 -0.050 0.000 0.850 44 Q CB -0.124 28.596 28.738 -0.029 0.000 0.901 44 Q HN 0.319 nan 8.270 nan 0.000 0.422 45 V N -3.646 116.203 119.914 -0.109 0.000 2.992 45 V HA 0.056 4.177 4.120 0.002 0.000 0.250 45 V C 0.526 176.354 176.094 -0.443 0.000 1.090 45 V CA 0.749 62.907 62.300 -0.236 0.000 1.101 45 V CB 0.177 31.881 31.823 -0.200 0.000 0.743 45 V HN 0.248 nan 8.190 nan 0.000 0.468 46 H N 0.356 119.392 119.070 -0.057 0.000 2.699 46 H HA 0.357 4.914 4.556 0.002 0.000 0.256 46 H C -2.463 172.823 175.328 -0.069 0.000 1.376 46 H CA -1.277 54.739 56.048 -0.055 0.000 1.549 46 H CB 1.712 31.441 29.762 -0.054 0.000 1.686 46 H HN 0.242 nan 8.280 nan 0.000 0.550 47 P HA -0.101 nan 4.420 nan 0.000 0.218 47 P C 0.711 178.014 177.300 0.005 0.000 1.149 47 P CA 1.174 64.271 63.100 -0.004 0.000 0.817 47 P CB 0.527 32.224 31.700 -0.005 0.000 0.785 48 D N -1.877 118.540 120.400 0.029 0.000 2.368 48 D HA 0.071 4.712 4.640 0.002 0.000 0.218 48 D C 0.064 176.371 176.300 0.010 0.000 1.112 48 D CA 0.499 54.511 54.000 0.020 0.000 0.834 48 D CB -0.043 40.770 40.800 0.022 0.000 0.953 48 D HN 0.119 nan 8.370 nan 0.000 0.505 49 T N 0.279 114.834 114.554 0.002 0.000 2.824 49 T HA 0.567 4.918 4.350 0.002 0.000 0.280 49 T C 0.570 175.252 174.700 -0.031 0.000 0.995 49 T CA -0.630 61.453 62.100 -0.029 0.000 1.009 49 T CB 2.221 71.044 68.868 -0.076 0.000 0.955 49 T HN 0.014 nan 8.240 nan 0.000 0.452 50 G N 1.263 110.064 108.800 0.002 0.000 2.552 50 G HA2 0.766 4.727 3.960 0.002 0.000 0.318 50 G HA3 0.766 4.727 3.960 0.002 0.000 0.318 50 G C -1.203 173.730 174.900 0.055 0.000 1.240 50 G CA -0.625 44.510 45.100 0.058 0.000 1.002 50 G HN 0.764 nan 8.290 nan 0.000 0.493 51 I N 0.434 121.078 120.570 0.123 0.000 2.571 51 I HA 0.313 4.485 4.170 0.002 0.000 0.289 51 I C 0.563 176.733 176.117 0.087 0.000 1.115 51 I CA -0.709 60.648 61.300 0.095 0.000 1.045 51 I CB 1.925 39.994 38.000 0.115 0.000 1.238 51 I HN 0.694 nan 8.210 nan 0.000 0.424 52 S N 3.970 119.700 115.700 0.051 0.000 2.576 52 S HA 0.032 4.503 4.470 0.002 0.000 0.272 52 S C 1.270 175.895 174.600 0.042 0.000 1.352 52 S CA 0.216 58.439 58.200 0.038 0.000 1.021 52 S CB 1.351 64.565 63.200 0.023 0.000 0.887 52 S HN 0.780 nan 8.310 nan 0.000 0.542 53 S N 1.649 117.367 115.700 0.029 0.000 2.453 53 S HA -0.041 4.431 4.470 0.002 0.000 0.231 53 S C 1.552 176.171 174.600 0.031 0.000 1.005 53 S CA 0.574 58.791 58.200 0.029 0.000 0.949 53 S CB -0.449 62.759 63.200 0.014 0.000 0.774 53 S HN 0.777 nan 8.310 nan 0.000 0.510 54 K N 1.673 122.089 120.400 0.026 0.000 2.002 54 K HA 0.094 4.415 4.320 0.002 0.000 0.209 54 K C 2.558 179.178 176.600 0.033 0.000 1.048 54 K CA 1.265 57.568 56.287 0.026 0.000 0.930 54 K CB -0.605 31.906 32.500 0.018 0.000 0.714 54 K HN 0.454 nan 8.250 nan 0.000 0.438 55 A N 0.957 123.797 122.820 0.032 0.000 1.908 55 A HA -0.234 4.087 4.320 0.002 0.000 0.218 55 A C 2.103 179.721 177.584 0.056 0.000 1.181 55 A CA 1.827 53.885 52.037 0.034 0.000 0.627 55 A CB -0.499 18.516 19.000 0.026 0.000 0.818 55 A HN 0.314 nan 8.150 nan 0.000 0.445 56 M N -0.127 119.513 119.600 0.068 0.000 2.108 56 M HA -0.097 4.384 4.480 0.002 0.000 0.261 56 M C 2.243 178.596 176.300 0.090 0.000 1.066 56 M CA 2.177 57.531 55.300 0.090 0.000 1.107 56 M CB -0.739 31.915 32.600 0.089 0.000 1.356 56 M HN 0.369 nan 8.290 nan 0.000 0.406 57 S N 0.134 115.875 115.700 0.069 0.000 2.353 57 S HA -0.128 4.343 4.470 0.002 0.000 0.222 57 S C 1.895 176.544 174.600 0.082 0.000 1.035 57 S CA 1.661 59.902 58.200 0.068 0.000 1.025 57 S CB -0.424 62.806 63.200 0.049 0.000 0.902 57 S HN 0.541 nan 8.310 nan 0.000 0.440 58 I N 1.900 122.513 120.570 0.071 0.000 2.145 58 I HA -0.213 3.959 4.170 0.002 0.000 0.244 58 I C 2.422 178.616 176.117 0.128 0.000 1.075 58 I CA 1.588 62.935 61.300 0.080 0.000 1.332 58 I CB -1.406 36.620 38.000 0.045 0.000 1.033 58 I HN 0.402 nan 8.210 nan 0.000 0.410 59 M N 0.069 119.747 119.600 0.130 0.000 2.132 59 M HA -0.187 4.295 4.480 0.002 0.000 0.263 59 M C 2.086 178.515 176.300 0.215 0.000 1.065 59 M CA 1.535 56.953 55.300 0.196 0.000 1.122 59 M CB -1.766 30.933 32.600 0.165 0.000 1.365 59 M HN 0.311 nan 8.290 nan 0.000 0.411 60 N N 0.295 119.099 118.700 0.173 0.000 2.166 60 N HA -0.094 4.647 4.740 0.002 0.000 0.186 60 N C 1.599 177.201 175.510 0.154 0.000 1.019 60 N CA 1.673 54.834 53.050 0.185 0.000 0.856 60 N CB 0.020 38.614 38.487 0.178 0.000 0.993 60 N HN 0.162 nan 8.380 nan 0.000 0.426 61 S N -0.306 115.479 115.700 0.142 0.000 2.353 61 S HA -0.122 4.349 4.470 0.002 0.000 0.222 61 S C 1.570 176.252 174.600 0.138 0.000 1.035 61 S CA 1.150 59.425 58.200 0.125 0.000 1.025 61 S CB -0.646 62.624 63.200 0.117 0.000 0.902 61 S HN 0.538 nan 8.310 nan 0.000 0.440 62 F N 2.664 122.628 119.950 0.024 0.000 2.120 62 F HA -0.161 4.368 4.527 0.003 0.000 0.300 62 F C 1.993 177.783 175.800 -0.015 0.000 1.095 62 F CA 1.138 59.143 58.000 0.008 0.000 1.249 62 F CB -0.650 38.352 39.000 0.004 0.000 0.995 62 F HN -0.007 nan 8.300 nan 0.000 0.480 63 V N 1.116 120.842 119.914 -0.313 0.000 2.307 63 V HA -0.292 3.829 4.120 0.002 0.000 0.245 63 V C 2.327 178.216 176.094 -0.342 0.000 1.045 63 V CA 2.080 64.056 62.300 -0.539 0.000 1.024 63 V CB -0.894 30.551 31.823 -0.629 0.000 0.651 63 V HN 0.383 nan 8.190 nan 0.000 0.449 64 N N 0.342 118.975 118.700 -0.111 0.000 2.120 64 N HA -0.204 4.537 4.740 0.002 0.000 0.188 64 N C 1.701 177.240 175.510 0.049 0.000 1.024 64 N CA 1.878 54.946 53.050 0.030 0.000 0.852 64 N CB -0.426 38.110 38.487 0.082 0.000 1.003 64 N HN 0.537 nan 8.380 nan 0.000 0.424 65 D N 0.957 121.356 120.400 -0.002 0.000 2.103 65 D HA -0.111 4.530 4.640 0.002 0.000 0.190 65 D C 1.951 178.229 176.300 -0.037 0.000 0.997 65 D CA 0.926 54.931 54.000 0.008 0.000 0.833 65 D CB -0.112 40.714 40.800 0.043 0.000 0.961 65 D HN -0.031 nan 8.370 nan 0.000 0.447 66 V N 0.373 120.180 119.914 -0.178 0.000 2.407 66 V HA -0.172 3.949 4.120 0.002 0.000 0.248 66 V C 2.278 178.311 176.094 -0.101 0.000 1.055 66 V CA 1.669 63.855 62.300 -0.189 0.000 1.049 66 V CB -0.851 30.739 31.823 -0.389 0.000 0.662 66 V HN 0.241 nan 8.190 nan 0.000 0.455 67 F N 1.432 121.260 119.950 -0.204 0.000 2.065 67 F HA -0.247 4.281 4.527 0.001 0.000 0.298 67 F C 2.415 178.169 175.800 -0.078 0.000 1.112 67 F CA 2.384 60.306 58.000 -0.130 0.000 1.212 67 F CB -0.172 38.769 39.000 -0.098 0.000 0.975 67 F HN 0.167 nan 8.300 nan 0.000 0.476 68 E N 0.076 120.388 120.200 0.186 0.000 2.038 68 E HA -0.239 4.113 4.350 0.002 0.000 0.195 68 E C 2.323 178.881 176.600 -0.070 0.000 1.000 68 E CA 1.558 58.004 56.400 0.076 0.000 0.803 68 E CB -0.225 29.549 29.700 0.124 0.000 0.750 68 E HN 0.414 nan 8.360 nan 0.000 0.448 69 R N 0.311 120.780 120.500 -0.052 0.000 2.094 69 R HA -0.184 4.158 4.340 0.002 0.000 0.239 69 R C 2.443 178.674 176.300 -0.116 0.000 1.137 69 R CA 1.474 57.534 56.100 -0.067 0.000 0.943 69 R CB -0.523 29.753 30.300 -0.040 0.000 0.850 69 R HN 0.233 nan 8.270 nan 0.000 0.433 70 I N 0.496 120.966 120.570 -0.166 0.000 2.202 70 I HA -0.237 3.934 4.170 0.002 0.000 0.242 70 I C 2.670 178.637 176.117 -0.250 0.000 1.091 70 I CA 1.204 62.389 61.300 -0.191 0.000 1.368 70 I CB -0.426 37.455 38.000 -0.198 0.000 1.058 70 I HN 0.187 nan 8.210 nan 0.000 0.410 71 A N 0.803 123.384 122.820 -0.399 0.000 1.948 71 A HA -0.186 4.135 4.320 0.002 0.000 0.220 71 A C 2.391 179.840 177.584 -0.226 0.000 1.177 71 A CA 2.129 53.926 52.037 -0.399 0.000 0.636 71 A CB -1.436 17.193 19.000 -0.619 0.000 0.815 71 A HN 0.498 nan 8.150 nan 0.000 0.449 72 G N -0.956 107.740 108.800 -0.174 0.000 2.394 72 G HA2 -0.110 3.851 3.960 0.002 0.000 0.215 72 G HA3 -0.110 3.851 3.960 0.002 0.000 0.215 72 G C 1.406 176.232 174.900 -0.124 0.000 1.165 72 G CA 0.768 45.794 45.100 -0.123 0.000 0.784 72 G HN 0.466 nan 8.290 nan 0.000 0.535 73 E N 1.043 121.175 120.200 -0.112 0.000 2.085 73 E HA -0.134 4.218 4.350 0.002 0.000 0.194 73 E C 2.950 179.473 176.600 -0.128 0.000 0.994 73 E CA 1.108 57.448 56.400 -0.100 0.000 0.801 73 E CB -0.486 29.172 29.700 -0.070 0.000 0.743 73 E HN 0.345 nan 8.360 nan 0.000 0.453 74 A N 1.061 123.801 122.820 -0.133 0.000 1.883 74 A HA -0.218 4.103 4.320 0.002 0.000 0.217 74 A C 2.436 179.936 177.584 -0.140 0.000 1.186 74 A CA 2.115 54.075 52.037 -0.129 0.000 0.624 74 A CB -0.772 18.145 19.000 -0.139 0.000 0.822 74 A HN 0.270 nan 8.150 nan 0.000 0.444 75 S N -0.716 114.896 115.700 -0.148 0.000 2.359 75 S HA -0.246 4.226 4.470 0.002 0.000 0.222 75 S C 2.222 176.704 174.600 -0.196 0.000 1.038 75 S CA 1.818 59.934 58.200 -0.140 0.000 1.051 75 S CB -0.342 62.782 63.200 -0.127 0.000 0.944 75 S HN 0.610 nan 8.310 nan 0.000 0.433 76 R N 0.208 120.532 120.500 -0.293 0.000 2.080 76 R HA -0.010 4.331 4.340 0.002 0.000 0.236 76 R C 2.485 178.301 176.300 -0.806 0.000 1.137 76 R CA 1.665 57.407 56.100 -0.596 0.000 0.943 76 R CB -0.675 29.286 30.300 -0.565 0.000 0.846 76 R HN 0.410 nan 8.270 nan 0.000 0.431 77 L N 0.147 121.105 121.223 -0.441 0.000 2.021 77 L HA -0.319 4.022 4.340 0.002 0.000 0.215 77 L C 2.566 179.366 176.870 -0.117 0.000 1.074 77 L CA 1.677 56.393 54.840 -0.206 0.000 0.760 77 L CB -0.516 41.491 42.059 -0.087 0.000 0.889 77 L HN 0.339 nan 8.230 nan 0.000 0.433 78 A N -0.979 121.775 122.820 -0.109 0.000 1.845 78 A HA -0.337 3.984 4.320 0.002 0.000 0.215 78 A C 2.002 179.573 177.584 -0.022 0.000 1.195 78 A CA 2.017 54.024 52.037 -0.050 0.000 0.616 78 A CB -1.057 17.915 19.000 -0.047 0.000 0.832 78 A HN 0.625 nan 8.150 nan 0.000 0.443 79 H N -1.478 117.508 119.070 -0.140 0.000 2.267 79 H HA -0.283 4.274 4.556 0.002 0.000 0.291 79 H C 1.866 177.218 175.328 0.039 0.000 1.094 79 H CA 2.658 58.658 56.048 -0.081 0.000 1.227 79 H CB -0.587 29.091 29.762 -0.141 0.000 1.351 79 H HN 0.640 nan 8.280 nan 0.000 0.483 80 Y N -0.250 120.124 120.300 0.123 0.000 2.181 80 Y HA -0.223 4.329 4.550 0.003 0.000 0.284 80 Y C 1.577 177.457 175.900 -0.033 0.000 1.179 80 Y CA 0.644 58.774 58.100 0.051 0.000 1.179 80 Y CB -0.052 38.449 38.460 0.067 0.000 0.973 80 Y HN 0.381 nan 8.280 nan 0.000 0.519 81 N N 0.637 119.403 118.700 0.110 0.000 2.327 81 N HA 0.037 4.779 4.740 0.002 0.000 0.231 81 N C -0.454 175.050 175.510 -0.010 0.000 1.130 81 N CA 0.098 53.173 53.050 0.042 0.000 0.845 81 N CB 0.300 38.810 38.487 0.038 0.000 1.073 81 N HN 0.113 nan 8.380 nan 0.000 0.496 82 K N 0.990 121.356 120.400 -0.056 0.000 3.540 82 K HA -0.214 4.107 4.320 0.002 0.000 0.274 82 K C -0.500 176.072 176.600 -0.047 0.000 0.890 82 K CA 0.754 56.993 56.287 -0.080 0.000 0.701 82 K CB -0.662 31.801 32.500 -0.062 0.000 1.523 82 K HN 0.239 nan 8.250 nan 0.000 0.450 83 R N -0.633 119.842 120.500 -0.041 0.000 2.807 83 R HA 0.395 4.736 4.340 0.002 0.000 0.276 83 R C 0.636 176.922 176.300 -0.023 0.000 0.979 83 R CA -0.245 55.839 56.100 -0.025 0.000 0.928 83 R CB 1.871 32.160 30.300 -0.018 0.000 1.191 83 R HN 0.267 nan 8.270 nan 0.000 0.471 84 S N -1.651 114.039 115.700 -0.016 0.000 2.701 84 S HA 0.144 4.615 4.470 0.002 0.000 0.242 84 S C 0.009 174.602 174.600 -0.011 0.000 1.025 84 S CA -0.353 57.841 58.200 -0.010 0.000 1.016 84 S CB 0.565 63.761 63.200 -0.007 0.000 0.977 84 S HN 0.485 nan 8.310 nan 0.000 0.546 85 T N 2.432 116.977 114.554 -0.015 0.000 2.824 85 T HA 0.581 4.932 4.350 0.002 0.000 0.282 85 T C -0.559 174.126 174.700 -0.025 0.000 0.993 85 T CA -0.430 61.660 62.100 -0.016 0.000 0.967 85 T CB 1.585 70.446 68.868 -0.012 0.000 0.960 85 T HN 0.220 nan 8.240 nan 0.000 0.441 86 I N 3.994 124.546 120.570 -0.031 0.000 2.297 86 I HA 0.274 4.446 4.170 0.002 0.000 0.291 86 I C 1.195 177.287 176.117 -0.040 0.000 1.033 86 I CA -0.315 60.958 61.300 -0.044 0.000 1.253 86 I CB 0.855 38.819 38.000 -0.060 0.000 1.396 86 I HN 0.775 nan 8.210 nan 0.000 0.476 87 T N 0.802 115.334 114.554 -0.037 0.000 2.893 87 T HA 0.196 4.548 4.350 0.002 0.000 0.279 87 T C 1.309 175.983 174.700 -0.042 0.000 0.991 87 T CA -0.097 61.983 62.100 -0.033 0.000 0.950 87 T CB 1.406 70.261 68.868 -0.021 0.000 1.223 87 T HN 0.522 nan 8.240 nan 0.000 0.585 88 S N -0.668 115.008 115.700 -0.039 0.000 2.442 88 S HA -0.109 4.362 4.470 0.002 0.000 0.236 88 S C 2.001 176.580 174.600 -0.035 0.000 1.007 88 S CA 0.586 58.760 58.200 -0.042 0.000 0.965 88 S CB -0.623 62.556 63.200 -0.036 0.000 0.773 88 S HN 0.726 nan 8.310 nan 0.000 0.504 89 R N 0.743 121.227 120.500 -0.027 0.000 2.093 89 R HA 0.035 4.376 4.340 0.002 0.000 0.224 89 R C 2.056 178.339 176.300 -0.028 0.000 1.101 89 R CA 1.269 57.355 56.100 -0.022 0.000 0.979 89 R CB -0.103 30.189 30.300 -0.014 0.000 0.877 89 R HN 0.385 nan 8.270 nan 0.000 0.441 90 E N 0.500 120.679 120.200 -0.036 0.000 2.047 90 E HA -0.137 4.214 4.350 0.002 0.000 0.191 90 E C 1.799 178.364 176.600 -0.058 0.000 0.987 90 E CA 1.005 57.377 56.400 -0.045 0.000 0.799 90 E CB -0.067 29.601 29.700 -0.055 0.000 0.752 90 E HN 0.241 nan 8.360 nan 0.000 0.449 91 I N 0.856 121.386 120.570 -0.067 0.000 2.264 91 I HA -0.288 3.883 4.170 0.002 0.000 0.248 91 I C 2.406 178.486 176.117 -0.061 0.000 1.111 91 I CA 1.459 62.711 61.300 -0.080 0.000 1.382 91 I CB -0.907 37.042 38.000 -0.086 0.000 1.060 91 I HN 0.278 nan 8.210 nan 0.000 0.418 92 Q N 0.700 120.473 119.800 -0.045 0.000 2.049 92 Q HA -0.154 4.187 4.340 0.002 0.000 0.198 92 Q C 2.153 178.136 176.000 -0.028 0.000 0.971 92 Q CA 2.195 57.978 55.803 -0.033 0.000 0.833 92 Q CB 0.080 28.803 28.738 -0.024 0.000 0.896 92 Q HN 0.409 nan 8.270 nan 0.000 0.434 93 T N 0.742 115.281 114.554 -0.025 0.000 2.759 93 T HA -0.149 4.203 4.350 0.002 0.000 0.269 93 T C 1.762 176.449 174.700 -0.022 0.000 1.042 93 T CA 1.156 63.245 62.100 -0.017 0.000 1.140 93 T CB -0.380 68.482 68.868 -0.009 0.000 0.864 93 T HN 0.461 nan 8.240 nan 0.000 0.455 94 A N 0.984 123.781 122.820 -0.038 0.000 1.877 94 A HA -0.053 4.269 4.320 0.002 0.000 0.216 94 A C 2.591 180.150 177.584 -0.042 0.000 1.186 94 A CA 1.362 53.370 52.037 -0.049 0.000 0.620 94 A CB -1.028 17.924 19.000 -0.080 0.000 0.822 94 A HN 0.358 nan 8.150 nan 0.000 0.443 95 V N -0.169 119.719 119.914 -0.042 0.000 2.407 95 V HA -0.244 3.877 4.120 0.002 0.000 0.248 95 V C 2.626 178.709 176.094 -0.018 0.000 1.055 95 V CA 2.211 64.492 62.300 -0.032 0.000 1.049 95 V CB -0.769 31.035 31.823 -0.031 0.000 0.662 95 V HN 0.515 nan 8.190 nan 0.000 0.455 96 R N -0.635 119.854 120.500 -0.017 0.000 2.115 96 R HA -0.004 4.337 4.340 0.002 0.000 0.230 96 R C 2.174 178.470 176.300 -0.006 0.000 1.111 96 R CA 1.059 57.152 56.100 -0.011 0.000 0.976 96 R CB -0.219 30.074 30.300 -0.011 0.000 0.870 96 R HN 0.429 nan 8.270 nan 0.000 0.445 97 L N -0.025 121.194 121.223 -0.006 0.000 2.313 97 L HA -0.093 4.248 4.340 0.002 0.000 0.214 97 L C 1.952 178.823 176.870 0.001 0.000 1.119 97 L CA 0.485 55.325 54.840 0.001 0.000 0.809 97 L CB 0.001 42.063 42.059 0.005 0.000 0.933 97 L HN 0.189 nan 8.230 nan 0.000 0.449 98 L N -1.221 119.999 121.223 -0.005 0.000 2.445 98 L HA 0.243 4.584 4.340 0.002 0.000 0.207 98 L C 0.666 177.541 176.870 0.009 0.000 1.053 98 L CA 0.705 55.543 54.840 -0.002 0.000 0.841 98 L CB 0.408 42.457 42.059 -0.016 0.000 1.074 98 L HN -0.110 nan 8.230 nan 0.000 0.479 99 L N 1.986 123.215 121.223 0.009 0.000 2.357 99 L HA 0.406 4.747 4.340 0.002 0.000 0.273 99 L C -2.080 174.801 176.870 0.018 0.000 1.080 99 L CA -1.894 52.960 54.840 0.022 0.000 0.803 99 L CB 0.468 42.543 42.059 0.026 0.000 1.174 99 L HN 0.066 nan 8.230 nan 0.000 0.443 100 P HA 0.197 nan 4.420 nan 0.000 0.286 100 P C 0.555 177.863 177.300 0.013 0.000 1.261 100 P CA -0.018 63.092 63.100 0.017 0.000 0.821 100 P CB 1.436 33.148 31.700 0.020 0.000 1.013 101 G N 3.009 111.811 108.800 0.004 0.000 2.689 101 G HA2 -0.388 3.573 3.960 0.002 0.000 0.371 101 G HA3 -0.388 3.573 3.960 0.002 0.000 0.371 101 G C 1.177 176.068 174.900 -0.015 0.000 1.062 101 G CA 0.845 45.941 45.100 -0.005 0.000 0.873 101 G HN 0.558 nan 8.290 nan 0.000 0.697 102 E N 0.475 120.677 120.200 0.003 0.000 2.204 102 E HA 0.046 4.397 4.350 0.002 0.000 0.194 102 E C 2.889 179.525 176.600 0.060 0.000 0.989 102 E CA 0.758 57.163 56.400 0.008 0.000 0.824 102 E CB -0.204 29.542 29.700 0.076 0.000 0.756 102 E HN 0.574 nan 8.360 nan 0.000 0.477 103 L N 0.142 121.409 121.223 0.073 0.000 2.056 103 L HA -0.141 4.201 4.340 0.002 0.000 0.207 103 L C 2.486 179.390 176.870 0.058 0.000 1.078 103 L CA 1.032 55.928 54.840 0.094 0.000 0.749 103 L CB -0.469 41.637 42.059 0.077 0.000 0.901 103 L HN 0.059 nan 8.230 nan 0.000 0.433 104 A N 0.231 123.061 122.820 0.017 0.000 1.858 104 A HA -0.233 4.088 4.320 0.002 0.000 0.216 104 A C 2.298 179.866 177.584 -0.027 0.000 1.190 104 A CA 1.711 53.747 52.037 -0.002 0.000 0.617 104 A CB -0.412 18.581 19.000 -0.011 0.000 0.827 104 A HN 0.272 nan 8.150 nan 0.000 0.443 105 K N -1.072 119.277 120.400 -0.084 0.000 2.034 105 K HA -0.226 4.095 4.320 0.002 0.000 0.214 105 K C 2.039 178.544 176.600 -0.158 0.000 1.051 105 K CA 1.875 58.063 56.287 -0.165 0.000 0.931 105 K CB -0.474 31.849 32.500 -0.294 0.000 0.715 105 K HN 0.629 nan 8.250 nan 0.000 0.446 106 H N -0.363 118.710 119.070 0.005 0.000 2.428 106 H HA 0.019 4.576 4.556 0.002 0.000 0.296 106 H C 2.080 177.411 175.328 0.005 0.000 1.062 106 H CA 1.228 57.279 56.048 0.006 0.000 1.350 106 H CB -0.153 29.613 29.762 0.008 0.000 1.403 106 H HN 0.289 nan 8.280 nan 0.000 0.533 107 A N 0.714 123.602 122.820 0.113 0.000 1.898 107 A HA -0.090 4.231 4.320 0.002 0.000 0.216 107 A C 2.811 180.414 177.584 0.032 0.000 1.181 107 A CA 1.390 53.464 52.037 0.062 0.000 0.620 107 A CB -0.798 18.226 19.000 0.040 0.000 0.819 107 A HN 0.198 nan 8.150 nan 0.000 0.442 108 V N -0.088 119.835 119.914 0.015 0.000 2.295 108 V HA -0.226 3.895 4.120 0.002 0.000 0.246 108 V C 2.902 179.002 176.094 0.010 0.000 1.049 108 V CA 2.361 64.661 62.300 0.001 0.000 1.024 108 V CB -0.753 31.062 31.823 -0.013 0.000 0.648 108 V HN 0.728 nan 8.190 nan 0.000 0.447 109 S N -0.361 115.352 115.700 0.021 0.000 2.359 109 S HA -0.250 4.221 4.470 0.002 0.000 0.224 109 S C 1.967 176.592 174.600 0.042 0.000 1.035 109 S CA 1.823 60.045 58.200 0.036 0.000 1.018 109 S CB -0.333 62.902 63.200 0.059 0.000 0.876 109 S HN 0.666 nan 8.310 nan 0.000 0.448 110 E N 0.269 120.499 120.200 0.051 0.000 2.204 110 E HA -0.040 4.311 4.350 0.002 0.000 0.194 110 E C 2.189 178.802 176.600 0.021 0.000 0.989 110 E CA 0.976 57.399 56.400 0.037 0.000 0.824 110 E CB -0.674 29.048 29.700 0.038 0.000 0.756 110 E HN 0.697 nan 8.360 nan 0.000 0.477 111 G N 0.892 109.700 108.800 0.014 0.000 2.395 111 G HA2 -0.197 3.765 3.960 0.002 0.000 0.214 111 G HA3 -0.197 3.765 3.960 0.002 0.000 0.214 111 G C 1.687 176.589 174.900 0.003 0.000 1.177 111 G CA 1.126 46.226 45.100 -0.001 0.000 0.794 111 G HN 0.180 nan 8.290 nan 0.000 0.532 112 T N 0.737 115.295 114.554 0.007 0.000 2.684 112 T HA -0.131 4.220 4.350 0.002 0.000 0.267 112 T C 2.193 176.906 174.700 0.022 0.000 1.036 112 T CA 1.548 63.655 62.100 0.012 0.000 1.148 112 T CB -0.213 68.662 68.868 0.011 0.000 0.863 112 T HN 0.314 nan 8.240 nan 0.000 0.436 113 K N 1.027 121.442 120.400 0.024 0.000 2.034 113 K HA -0.215 4.106 4.320 0.002 0.000 0.214 113 K C 2.502 179.125 176.600 0.037 0.000 1.051 113 K CA 1.715 58.020 56.287 0.030 0.000 0.931 113 K CB -0.420 32.098 32.500 0.030 0.000 0.715 113 K HN 0.326 nan 8.250 nan 0.000 0.446 114 A N 0.420 123.260 122.820 0.033 0.000 1.933 114 A HA -0.097 4.224 4.320 0.002 0.000 0.218 114 A C 2.261 179.887 177.584 0.069 0.000 1.175 114 A CA 1.626 53.689 52.037 0.043 0.000 0.628 114 A CB -0.490 18.520 19.000 0.018 0.000 0.814 114 A HN 0.200 nan 8.150 nan 0.000 0.444 115 V N -0.459 119.483 119.914 0.046 0.000 2.270 115 V HA -0.224 3.897 4.120 0.002 0.000 0.245 115 V C 2.717 178.882 176.094 0.117 0.000 1.043 115 V CA 2.456 64.797 62.300 0.068 0.000 1.014 115 V CB -1.423 30.416 31.823 0.026 0.000 0.645 115 V HN 0.581 nan 8.190 nan 0.000 0.447 116 T N -0.083 114.515 114.554 0.074 0.000 2.620 116 T HA -0.353 3.998 4.350 0.002 0.000 0.267 116 T C 1.981 176.725 174.700 0.072 0.000 1.044 116 T CA 2.389 64.527 62.100 0.063 0.000 1.161 116 T CB -0.328 68.565 68.868 0.041 0.000 0.862 116 T HN 0.373 nan 8.240 nan 0.000 0.438 117 K N 0.037 120.484 120.400 0.078 0.000 2.063 117 K HA -0.142 4.179 4.320 0.002 0.000 0.208 117 K C 2.041 178.697 176.600 0.094 0.000 1.048 117 K CA 1.433 57.763 56.287 0.072 0.000 0.928 117 K CB -0.547 31.995 32.500 0.071 0.000 0.713 117 K HN 0.527 nan 8.250 nan 0.000 0.442 118 Y N 0.814 121.117 120.300 0.006 0.000 2.184 118 Y HA -0.161 4.390 4.550 0.001 0.000 0.290 118 Y C 2.110 178.012 175.900 0.005 0.000 1.129 118 Y CA 2.252 60.355 58.100 0.006 0.000 1.144 118 Y CB -0.591 37.872 38.460 0.005 0.000 0.995 118 Y HN 0.285 nan 8.280 nan 0.000 0.513 119 T N -2.043 112.583 114.554 0.120 0.000 3.007 119 T HA -0.099 4.252 4.350 0.002 0.000 0.270 119 T C 1.215 175.887 174.700 -0.046 0.000 1.107 119 T CA 0.763 62.882 62.100 0.032 0.000 1.118 119 T CB -0.760 68.165 68.868 0.094 0.000 0.889 119 T HN 0.356 nan 8.240 nan 0.000 0.506 120 S N 0.726 116.402 115.700 -0.040 0.000 2.560 120 S HA 0.720 5.192 4.470 0.002 0.000 0.227 120 S C -0.064 174.495 174.600 -0.069 0.000 1.280 120 S CA -0.645 57.530 58.200 -0.042 0.000 1.260 120 S CB -0.203 62.989 63.200 -0.013 0.000 1.002 120 S HN 0.687 nan 8.310 nan 0.000 0.509 121 A N 1.822 124.568 122.820 -0.124 0.000 2.385 121 A HA 0.850 5.171 4.320 0.002 0.000 0.290 121 A C -0.101 177.408 177.584 -0.125 0.000 1.094 121 A CA -0.598 51.364 52.037 -0.125 0.000 0.729 121 A CB 0.777 19.679 19.000 -0.163 0.000 1.194 121 A HN 0.568 nan 8.150 nan 0.000 0.442 122 K N 0.000 120.353 120.400 -0.079 0.000 2.780 122 K HA 0.000 4.321 4.320 0.002 0.000 0.191 122 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 122 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543