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 1r6q_1_C DATA FIRST_RESID 7 DATA SEQUENCE WLDFDQLXXX XXXDALKPPS MYKVILVNDD YTPMEFVIDV LQKFFSYDVE DATA SEQUENCE RATQLMLAVH YQGKAICGVF TAEVAETKVA MVNKYARENE HPLLCTLEKA 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 7 W HA 0.000 nan 4.660 nan 0.000 0.303 7 W C 0.000 176.426 176.519 -0.154 0.000 1.175 7 W CA 0.000 57.289 57.345 -0.093 0.000 1.226 7 W CB 0.000 29.418 29.460 -0.070 0.000 1.126 8 L N 2.317 123.024 121.223 -0.860 0.000 2.344 8 L HA 0.288 4.628 4.340 0.000 0.000 0.272 8 L C -0.530 175.994 176.870 -0.576 0.000 1.035 8 L CA -0.248 54.119 54.840 -0.788 0.000 0.807 8 L CB 1.331 42.642 42.059 -1.245 0.000 1.237 8 L HN 0.232 nan 8.230 nan 0.000 0.442 9 D N 0.507 120.664 120.400 -0.404 0.000 2.464 9 D HA 0.250 4.890 4.640 0.000 0.000 0.243 9 D C 0.595 176.771 176.300 -0.206 0.000 1.104 9 D CA -0.358 53.523 54.000 -0.198 0.000 0.883 9 D CB 0.596 41.356 40.800 -0.067 0.000 1.050 9 D HN 0.209 nan 8.370 nan 0.000 0.524 10 F N 1.170 121.107 119.950 -0.021 0.000 2.192 10 F HA -0.108 4.420 4.527 0.000 0.000 0.301 10 F C 1.838 177.628 175.800 -0.017 0.000 1.079 10 F CA 0.960 58.941 58.000 -0.031 0.000 1.303 10 F CB -0.148 38.839 39.000 -0.021 0.000 1.024 10 F HN 0.413 nan 8.300 nan 0.000 0.494 11 D N -1.141 119.350 120.400 0.152 0.000 2.615 11 D HA 0.094 4.734 4.640 0.000 0.000 0.236 11 D C 0.149 176.476 176.300 0.045 0.000 1.233 11 D CA 0.160 54.214 54.000 0.090 0.000 0.829 11 D CB 0.099 40.947 40.800 0.081 0.000 1.024 11 D HN 0.093 nan 8.370 nan 0.000 0.490 12 Q N 0.789 120.602 119.800 0.022 0.000 4.263 12 Q HA 0.203 4.544 4.340 0.000 0.000 0.137 12 Q C -1.308 174.675 176.000 -0.029 0.000 0.848 12 Q CA -0.069 55.734 55.803 -0.001 0.000 0.805 12 Q CB -0.247 28.492 28.738 0.001 0.000 1.527 12 Q HN 0.292 nan 8.270 nan 0.000 0.464 21 A N 0.352 123.175 122.820 0.006 0.000 2.445 21 A HA 0.557 4.877 4.320 0.000 0.000 0.242 21 A C -0.274 177.314 177.584 0.008 0.000 1.075 21 A CA 0.135 52.175 52.037 0.006 0.000 0.777 21 A CB 0.017 19.021 19.000 0.006 0.000 1.013 21 A HN 0.374 nan 8.150 nan 0.000 0.493 22 L N 1.925 123.154 121.223 0.009 0.000 2.307 22 L HA 0.427 4.767 4.340 0.000 0.000 0.284 22 L C 0.128 177.005 176.870 0.012 0.000 1.023 22 L CA -0.279 54.567 54.840 0.011 0.000 0.810 22 L CB 1.690 43.756 42.059 0.011 0.000 1.231 22 L HN 0.710 nan 8.230 nan 0.000 0.423 23 K N 3.303 123.712 120.400 0.015 0.000 2.270 23 K HA 0.561 4.881 4.320 0.000 0.000 0.255 23 K C -2.337 174.276 176.600 0.022 0.000 0.936 23 K CA -1.752 54.544 56.287 0.016 0.000 0.809 23 K CB 1.571 34.081 32.500 0.015 0.000 1.131 23 K HN 0.300 nan 8.250 nan 0.000 0.427 24 P HA 0.184 nan 4.420 nan 0.000 0.272 24 P C -2.516 174.810 177.300 0.044 0.000 1.230 24 P CA -1.015 62.104 63.100 0.031 0.000 0.788 24 P CB -0.288 31.430 31.700 0.028 0.000 0.949 25 P HA 0.127 nan 4.420 nan 0.000 0.269 25 P C -0.358 177.007 177.300 0.107 0.000 1.209 25 P CA 0.032 63.187 63.100 0.091 0.000 0.776 25 P CB 0.382 32.138 31.700 0.093 0.000 0.876 26 S N 1.912 117.694 115.700 0.137 0.000 2.614 26 S HA 0.329 4.799 4.470 0.000 0.000 0.265 26 S C 0.452 175.154 174.600 0.169 0.000 1.303 26 S CA -0.511 57.737 58.200 0.080 0.000 1.000 26 S CB 0.172 63.336 63.200 -0.059 0.000 0.935 26 S HN 0.334 nan 8.310 nan 0.000 0.551 27 M N 1.577 121.225 119.600 0.081 0.000 2.247 27 M HA 0.379 4.859 4.480 0.000 0.000 0.326 27 M C -1.078 175.291 176.300 0.114 0.000 1.134 27 M CA 0.101 55.489 55.300 0.147 0.000 1.136 27 M CB -0.042 32.595 32.600 0.062 0.000 1.454 27 M HN 0.577 nan 8.290 nan 0.000 0.467 28 Y N 0.124 120.473 120.300 0.081 0.000 2.425 28 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 28 Y C -0.033 175.934 175.900 0.112 0.000 0.969 28 Y CA -0.804 57.351 58.100 0.091 0.000 1.052 28 Y CB 1.632 40.156 38.460 0.106 0.000 1.215 28 Y HN 0.488 nan 8.280 nan 0.000 0.451 29 K N 2.044 122.555 120.400 0.185 0.000 2.249 29 K HA 0.524 4.844 4.320 0.000 0.000 0.280 29 K C -1.070 175.668 176.600 0.229 0.000 1.033 29 K CA -0.583 55.795 56.287 0.151 0.000 0.946 29 K CB 1.177 33.717 32.500 0.067 0.000 1.005 29 K HN 0.302 nan 8.250 nan 0.000 0.469 30 V N 5.384 125.453 119.914 0.257 0.000 2.370 30 V HA 0.367 4.487 4.120 0.000 0.000 0.283 30 V C -0.138 176.037 176.094 0.135 0.000 1.023 30 V CA -0.649 61.814 62.300 0.271 0.000 0.857 30 V CB 0.912 33.019 31.823 0.474 0.000 0.985 30 V HN 0.596 nan 8.190 nan 0.000 0.443 31 I N 5.383 126.015 120.570 0.105 0.000 2.530 31 I HA 0.453 4.623 4.170 0.000 0.000 0.297 31 I C -0.996 175.147 176.117 0.043 0.000 1.011 31 I CA -0.879 60.449 61.300 0.048 0.000 1.107 31 I CB 2.088 40.120 38.000 0.053 0.000 1.285 31 I HN 0.303 nan 8.210 nan 0.000 0.436 32 L N 6.282 127.511 121.223 0.010 0.000 2.296 32 L HA 0.515 4.855 4.340 0.000 0.000 0.286 32 L C -0.316 176.576 176.870 0.036 0.000 1.023 32 L CA -0.482 54.377 54.840 0.033 0.000 0.812 32 L CB 1.697 43.761 42.059 0.009 0.000 1.223 32 L HN 0.223 nan 8.230 nan 0.000 0.421 33 V N 3.659 123.604 119.914 0.052 0.000 2.532 33 V HA 0.415 4.535 4.120 0.000 0.000 0.295 33 V C 0.237 176.356 176.094 0.041 0.000 1.041 33 V CA -0.986 61.339 62.300 0.042 0.000 0.926 33 V CB 1.797 33.647 31.823 0.044 0.000 0.992 33 V HN 0.795 nan 8.190 nan 0.000 0.457 34 N N 2.647 121.358 118.700 0.019 0.000 2.503 34 N HA 0.379 5.119 4.740 0.000 0.000 0.267 34 N C -0.784 174.732 175.510 0.009 0.000 1.214 34 N CA -0.063 52.986 53.050 -0.001 0.000 0.959 34 N CB 0.869 39.325 38.487 -0.053 0.000 1.142 34 N HN 0.988 nan 8.380 nan 0.000 0.455 35 D N -1.149 119.257 120.400 0.010 0.000 2.615 35 D HA 0.306 4.946 4.640 0.000 0.000 0.267 35 D C -0.809 175.485 176.300 -0.009 0.000 1.236 35 D CA -0.622 53.403 54.000 0.041 0.000 0.839 35 D CB 0.551 41.427 40.800 0.127 0.000 1.380 35 D HN 0.226 nan 8.370 nan 0.000 0.433 36 D N -0.996 119.378 120.400 -0.043 0.000 2.340 36 D HA 0.058 4.698 4.640 0.000 0.000 0.220 36 D C 0.447 176.596 176.300 -0.252 0.000 1.039 36 D CA 0.626 54.506 54.000 -0.200 0.000 0.866 36 D CB 0.036 40.646 40.800 -0.318 0.000 0.913 36 D HN 0.407 nan 8.370 nan 0.000 0.523 37 Y N 0.516 120.800 120.300 -0.026 0.000 2.464 37 Y HA 0.105 4.655 4.550 0.000 0.000 0.288 37 Y C 1.231 177.092 175.900 -0.064 0.000 1.133 37 Y CA 0.249 58.336 58.100 -0.022 0.000 1.223 37 Y CB -0.187 38.274 38.460 0.001 0.000 1.187 37 Y HN -0.278 nan 8.280 nan 0.000 0.539 38 T N 4.642 119.243 114.554 0.077 0.000 2.817 38 T HA 0.123 4.473 4.350 0.000 0.000 0.295 38 T C -2.383 172.267 174.700 -0.084 0.000 0.958 38 T CA -0.997 61.031 62.100 -0.120 0.000 1.157 38 T CB 0.432 69.301 68.868 0.001 0.000 0.898 38 T HN -0.081 nan 8.240 nan 0.000 0.536 39 P HA 0.197 nan 4.420 nan 0.000 0.269 39 P C 1.011 178.338 177.300 0.045 0.000 1.209 39 P CA -0.290 62.788 63.100 -0.037 0.000 0.776 39 P CB 0.503 32.179 31.700 -0.040 0.000 0.876 40 M N 0.704 120.331 119.600 0.045 0.000 2.149 40 M HA -0.204 4.276 4.480 0.000 0.000 0.261 40 M C 1.910 178.247 176.300 0.062 0.000 1.064 40 M CA 1.795 57.121 55.300 0.044 0.000 1.102 40 M CB -0.478 32.113 32.600 -0.014 0.000 1.369 40 M HN 0.542 nan 8.290 nan 0.000 0.408 41 E N 0.174 120.419 120.200 0.075 0.000 2.110 41 E HA -0.225 4.125 4.350 0.000 0.000 0.193 41 E C 1.819 178.508 176.600 0.148 0.000 0.988 41 E CA 1.190 57.647 56.400 0.094 0.000 0.804 41 E CB -0.048 29.710 29.700 0.097 0.000 0.745 41 E HN 0.466 nan 8.360 nan 0.000 0.458 42 F N 0.417 120.386 119.950 0.031 0.000 2.206 42 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 42 F C 1.975 177.854 175.800 0.132 0.000 1.090 42 F CA 0.839 58.888 58.000 0.083 0.000 1.323 42 F CB -0.078 38.906 39.000 -0.027 0.000 1.028 42 F HN -0.130 nan 8.300 nan 0.000 0.492 43 V N 0.780 120.783 119.914 0.147 0.000 2.343 43 V HA -0.319 3.801 4.120 0.000 0.000 0.247 43 V C 2.409 178.523 176.094 0.035 0.000 1.051 43 V CA 2.110 64.462 62.300 0.088 0.000 1.036 43 V CB -0.606 31.277 31.823 0.101 0.000 0.654 43 V HN 0.346 nan 8.190 nan 0.000 0.451 44 I N 0.333 120.923 120.570 0.034 0.000 2.226 44 I HA -0.235 3.935 4.170 0.000 0.000 0.245 44 I C 2.407 178.541 176.117 0.029 0.000 1.100 44 I CA 1.939 63.259 61.300 0.033 0.000 1.374 44 I CB -0.448 37.569 38.000 0.029 0.000 1.057 44 I HN 0.390 nan 8.210 nan 0.000 0.413 45 D N 0.913 121.306 120.400 -0.013 0.000 2.104 45 D HA -0.169 4.471 4.640 0.000 0.000 0.194 45 D C 2.170 178.430 176.300 -0.067 0.000 0.994 45 D CA 1.439 55.414 54.000 -0.042 0.000 0.830 45 D CB -0.078 40.694 40.800 -0.045 0.000 0.959 45 D HN 0.075 nan 8.370 nan 0.000 0.452 46 V N 0.358 120.220 119.914 -0.086 0.000 2.332 46 V HA -0.230 3.890 4.120 0.000 0.000 0.248 46 V C 2.687 178.981 176.094 0.334 0.000 1.055 46 V CA 1.436 63.812 62.300 0.127 0.000 1.038 46 V CB -0.474 31.424 31.823 0.125 0.000 0.651 46 V HN 0.303 nan 8.190 nan 0.000 0.450 47 L N -0.742 120.653 121.223 0.287 0.000 2.141 47 L HA -0.187 4.153 4.340 0.000 0.000 0.209 47 L C 2.639 179.752 176.870 0.406 0.000 1.094 47 L CA 1.457 56.566 54.840 0.449 0.000 0.763 47 L CB -0.501 41.712 42.059 0.256 0.000 0.908 47 L HN 0.387 nan 8.230 nan 0.000 0.437 48 Q N -0.200 119.711 119.800 0.184 0.000 2.096 48 Q HA -0.196 4.144 4.340 0.000 0.000 0.197 48 Q C 2.144 178.107 176.000 -0.062 0.000 0.964 48 Q CA 1.107 56.961 55.803 0.086 0.000 0.838 48 Q CB -0.024 28.733 28.738 0.033 0.000 0.906 48 Q HN 0.382 nan 8.270 nan 0.000 0.444 49 K N 0.340 120.617 120.400 -0.205 0.000 2.025 49 K HA -0.094 4.226 4.320 0.000 0.000 0.207 49 K C 1.209 177.371 176.600 -0.731 0.000 1.049 49 K CA 1.205 57.161 56.287 -0.551 0.000 0.933 49 K CB 0.104 32.076 32.500 -0.880 0.000 0.714 49 K HN 0.047 nan 8.250 nan 0.000 0.438 50 F N -1.284 118.509 119.950 -0.262 0.000 2.721 50 F HA 0.228 4.755 4.527 -0.000 0.000 0.301 50 F C 0.530 175.831 175.800 -0.831 0.000 1.096 50 F CA -0.119 57.548 58.000 -0.554 0.000 1.308 50 F CB 0.609 39.193 39.000 -0.694 0.000 1.086 50 F HN -0.063 nan 8.300 nan 0.000 0.587 51 F N -1.511 118.469 119.950 0.050 0.000 2.856 51 F HA 0.209 4.736 4.527 0.000 0.000 0.338 51 F C 1.125 176.771 175.800 -0.258 0.000 1.100 51 F CA -0.348 57.636 58.000 -0.026 0.000 1.150 51 F CB -0.123 38.944 39.000 0.112 0.000 1.101 51 F HN -0.225 nan 8.300 nan 0.000 0.548 52 S N -0.100 115.570 115.700 -0.051 0.000 3.561 52 S HA -0.260 4.210 4.470 0.000 0.000 0.318 52 S C -0.273 174.278 174.600 -0.082 0.000 1.181 52 S CA 0.334 58.480 58.200 -0.089 0.000 0.916 52 S CB -2.385 60.754 63.200 -0.102 0.000 0.966 52 S HN 0.351 nan 8.310 nan 0.000 0.550 53 Y N 2.491 122.850 120.300 0.098 0.000 2.301 53 Y HA 0.411 4.961 4.550 0.000 0.000 0.328 53 Y C 1.006 176.929 175.900 0.037 0.000 1.242 53 Y CA -0.973 57.169 58.100 0.071 0.000 1.323 53 Y CB 0.543 39.050 38.460 0.078 0.000 1.266 53 Y HN 0.374 nan 8.280 nan 0.000 0.527 54 D N -0.996 119.533 120.400 0.215 0.000 2.383 54 D HA 0.126 4.766 4.640 0.000 0.000 0.248 54 D C 0.897 177.254 176.300 0.096 0.000 1.170 54 D CA -0.466 53.603 54.000 0.114 0.000 0.977 54 D CB 0.419 41.267 40.800 0.080 0.000 1.120 54 D HN 0.247 nan 8.370 nan 0.000 0.481 55 V N -0.092 119.856 119.914 0.057 0.000 2.282 55 V HA -0.298 3.822 4.120 0.000 0.000 0.249 55 V C 2.410 178.519 176.094 0.024 0.000 1.057 55 V CA 2.444 64.767 62.300 0.038 0.000 1.032 55 V CB -1.008 30.831 31.823 0.026 0.000 0.645 55 V HN 0.750 nan 8.190 nan 0.000 0.447 56 E N 0.263 120.477 120.200 0.023 0.000 2.023 56 E HA -0.309 4.041 4.350 0.000 0.000 0.196 56 E C 2.400 178.991 176.600 -0.015 0.000 1.003 56 E CA 1.718 58.122 56.400 0.007 0.000 0.809 56 E CB -0.121 29.586 29.700 0.012 0.000 0.755 56 E HN 0.377 nan 8.360 nan 0.000 0.449 57 R N 0.502 120.995 120.500 -0.011 0.000 2.092 57 R HA -0.031 4.309 4.340 0.000 0.000 0.231 57 R C 1.957 178.132 176.300 -0.207 0.000 1.119 57 R CA 1.602 57.648 56.100 -0.091 0.000 0.970 57 R CB -0.726 29.552 30.300 -0.036 0.000 0.864 57 R HN 0.245 nan 8.270 nan 0.000 0.440 58 A N -0.936 121.817 122.820 -0.113 0.000 1.933 58 A HA -0.112 4.208 4.320 0.000 0.000 0.218 58 A C 2.123 179.657 177.584 -0.084 0.000 1.175 58 A CA 1.959 53.932 52.037 -0.108 0.000 0.628 58 A CB -0.874 18.148 19.000 0.035 0.000 0.814 58 A HN 0.445 nan 8.150 nan 0.000 0.444 59 T N 0.111 114.635 114.554 -0.051 0.000 2.777 59 T HA -0.157 4.193 4.350 0.000 0.000 0.266 59 T C 2.050 176.722 174.700 -0.046 0.000 1.040 59 T CA 1.683 63.761 62.100 -0.036 0.000 1.141 59 T CB -0.241 68.615 68.868 -0.020 0.000 0.868 59 T HN 0.645 nan 8.240 nan 0.000 0.444 60 Q N 0.205 119.967 119.800 -0.063 0.000 2.050 60 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 60 Q C 2.230 178.190 176.000 -0.067 0.000 0.980 60 Q CA 0.977 56.747 55.803 -0.055 0.000 0.840 60 Q CB -0.281 28.416 28.738 -0.069 0.000 0.898 60 Q HN 0.275 nan 8.270 nan 0.000 0.424 61 L N 0.583 121.724 121.223 -0.137 0.000 2.083 61 L HA -0.159 4.181 4.340 0.000 0.000 0.209 61 L C 2.219 179.046 176.870 -0.072 0.000 1.083 61 L CA 1.583 56.335 54.840 -0.145 0.000 0.752 61 L CB -0.997 40.893 42.059 -0.281 0.000 0.899 61 L HN 0.427 nan 8.230 nan 0.000 0.433 62 M N -1.097 118.469 119.600 -0.057 0.000 2.117 62 M HA -0.213 4.267 4.480 0.000 0.000 0.262 62 M C 2.231 178.533 176.300 0.003 0.000 1.065 62 M CA 1.830 57.120 55.300 -0.017 0.000 1.114 62 M CB -0.539 32.051 32.600 -0.017 0.000 1.361 62 M HN 0.231 nan 8.290 nan 0.000 0.408 63 L N 0.140 121.365 121.223 0.004 0.000 2.093 63 L HA -0.148 4.192 4.340 0.000 0.000 0.208 63 L C 2.711 179.675 176.870 0.157 0.000 1.085 63 L CA 1.066 55.940 54.840 0.057 0.000 0.755 63 L CB -0.968 41.162 42.059 0.120 0.000 0.904 63 L HN 0.364 nan 8.230 nan 0.000 0.435 64 A N -0.328 122.551 122.820 0.099 0.000 1.898 64 A HA -0.133 4.187 4.320 0.000 0.000 0.216 64 A C 2.328 179.960 177.584 0.081 0.000 1.181 64 A CA 1.579 53.675 52.037 0.098 0.000 0.620 64 A CB -0.728 18.290 19.000 0.029 0.000 0.819 64 A HN 0.180 nan 8.150 nan 0.000 0.442 65 V N -0.586 119.355 119.914 0.045 0.000 2.295 65 V HA -0.301 3.819 4.120 0.000 0.000 0.246 65 V C 2.426 178.535 176.094 0.025 0.000 1.049 65 V CA 2.540 64.858 62.300 0.030 0.000 1.024 65 V CB -1.024 30.814 31.823 0.025 0.000 0.648 65 V HN 0.820 nan 8.190 nan 0.000 0.447 66 H N -1.107 117.902 119.070 -0.102 0.000 2.290 66 H HA -0.206 4.350 4.556 0.000 0.000 0.298 66 H C 2.119 177.299 175.328 -0.246 0.000 1.087 66 H CA 2.588 58.498 56.048 -0.230 0.000 1.291 66 H CB -0.124 29.396 29.762 -0.404 0.000 1.369 66 H HN 0.491 nan 8.280 nan 0.000 0.492 67 Y N -0.360 120.021 120.300 0.135 0.000 2.314 67 Y HA 0.014 4.564 4.550 0.000 0.000 0.294 67 Y C 2.427 178.337 175.900 0.017 0.000 1.119 67 Y CA 0.843 58.984 58.100 0.067 0.000 1.179 67 Y CB 0.012 38.516 38.460 0.072 0.000 1.025 67 Y HN 0.271 nan 8.280 nan 0.000 0.541 68 Q N -1.112 118.783 119.800 0.158 0.000 2.424 68 Q HA 0.192 4.532 4.340 0.000 0.000 0.204 68 Q C 1.685 177.709 176.000 0.041 0.000 0.933 68 Q CA 0.677 56.531 55.803 0.085 0.000 0.929 68 Q CB 0.437 29.215 28.738 0.067 0.000 1.037 68 Q HN 0.604 nan 8.270 nan 0.000 0.511 69 G N 1.601 110.413 108.800 0.020 0.000 2.268 69 G HA2 -0.308 3.652 3.960 0.000 0.000 0.240 69 G HA3 -0.308 3.652 3.960 0.000 0.000 0.240 69 G C 0.085 174.989 174.900 0.005 0.000 1.010 69 G CA 0.470 45.569 45.100 -0.002 0.000 0.618 69 G HN 0.358 nan 8.290 nan 0.000 0.516 70 K N -1.371 119.037 120.400 0.014 0.000 2.625 70 K HA 0.789 5.109 4.320 0.000 0.000 0.284 70 K C -1.014 175.591 176.600 0.010 0.000 0.984 70 K CA -0.449 55.847 56.287 0.014 0.000 0.865 70 K CB 1.334 33.844 32.500 0.017 0.000 1.468 70 K HN 1.620 nan 8.250 nan 0.000 0.407 71 A N 1.921 124.740 122.820 -0.001 0.000 2.574 71 A HA 0.613 4.933 4.320 0.000 0.000 0.297 71 A C -1.181 176.384 177.584 -0.032 0.000 1.062 71 A CA -0.993 51.033 52.037 -0.018 0.000 0.686 71 A CB 1.009 19.989 19.000 -0.033 0.000 1.285 71 A HN 0.659 nan 8.150 nan 0.000 0.403 72 I N 1.796 122.347 120.570 -0.031 0.000 2.396 72 I HA 0.099 4.269 4.170 0.000 0.000 0.289 72 I C 0.728 176.808 176.117 -0.061 0.000 1.056 72 I CA -0.392 60.892 61.300 -0.027 0.000 1.365 72 I CB 1.042 39.036 38.000 -0.010 0.000 1.407 72 I HN 0.749 nan 8.210 nan 0.000 0.509 73 C N 4.418 123.652 119.300 -0.110 0.000 2.504 73 C HA 0.370 4.830 4.460 0.000 0.000 0.279 73 C C 1.173 176.176 174.990 0.021 0.000 1.358 73 C CA 0.210 59.091 59.018 -0.227 0.000 1.747 73 C CB -0.865 26.311 27.740 -0.938 0.000 2.037 73 C HN 0.969 nan 8.230 nan 0.000 0.503 74 G N -0.987 107.859 108.800 0.077 0.000 2.451 74 G HA2 0.489 4.449 3.960 0.000 0.000 0.292 74 G HA3 0.489 4.449 3.960 0.000 0.000 0.292 74 G C -2.032 172.760 174.900 -0.179 0.000 1.427 74 G CA -0.212 44.864 45.100 -0.040 0.000 0.792 74 G HN -0.089 nan 8.290 nan 0.000 0.498 75 V N 0.652 120.231 119.914 -0.559 0.000 2.444 75 V HA 0.797 4.917 4.120 0.000 0.000 0.294 75 V C -0.889 174.844 176.094 -0.602 0.000 1.022 75 V CA -0.407 61.689 62.300 -0.340 0.000 0.850 75 V CB 0.681 32.398 31.823 -0.177 0.000 0.992 75 V HN 0.603 nan 8.190 nan 0.000 0.426 76 F N 0.754 120.779 119.950 0.124 0.000 2.675 76 F HA 0.631 5.158 4.527 -0.000 0.000 0.324 76 F C 0.798 176.671 175.800 0.121 0.000 1.106 76 F CA -0.952 57.110 58.000 0.104 0.000 0.970 76 F CB 1.585 40.642 39.000 0.095 0.000 1.385 76 F HN 0.505 nan 8.300 nan 0.000 0.489 77 T N -0.964 113.768 114.554 0.297 0.000 2.855 77 T HA 0.349 4.699 4.350 0.000 0.000 0.314 77 T C 1.118 175.929 174.700 0.184 0.000 1.077 77 T CA -0.096 62.126 62.100 0.204 0.000 1.095 77 T CB 1.083 70.030 68.868 0.131 0.000 0.987 77 T HN 0.795 nan 8.240 nan 0.000 0.546 78 A N 0.651 123.561 122.820 0.151 0.000 1.892 78 A HA -0.175 4.145 4.320 0.000 0.000 0.218 78 A C 2.334 179.831 177.584 -0.145 0.000 1.188 78 A CA 2.160 54.128 52.037 -0.116 0.000 0.631 78 A CB -1.236 17.701 19.000 -0.105 0.000 0.822 78 A HN 1.063 nan 8.150 nan 0.000 0.447 79 E N -0.455 119.714 120.200 -0.052 0.000 2.051 79 E HA -0.146 4.204 4.350 0.000 0.000 0.192 79 E C 1.882 178.444 176.600 -0.063 0.000 0.991 79 E CA 1.592 57.958 56.400 -0.057 0.000 0.799 79 E CB -0.135 29.549 29.700 -0.025 0.000 0.748 79 E HN 0.332 nan 8.360 nan 0.000 0.449 80 V N 1.081 120.978 119.914 -0.027 0.000 2.379 80 V HA -0.201 3.919 4.120 0.000 0.000 0.245 80 V C 2.443 178.445 176.094 -0.152 0.000 1.044 80 V CA 1.604 63.854 62.300 -0.082 0.000 1.036 80 V CB -0.626 31.181 31.823 -0.027 0.000 0.664 80 V HN 0.445 nan 8.190 nan 0.000 0.453 81 A N -0.286 122.513 122.820 -0.035 0.000 1.883 81 A HA -0.300 4.020 4.320 0.000 0.000 0.217 81 A C 2.290 179.829 177.584 -0.075 0.000 1.186 81 A CA 2.121 54.160 52.037 0.003 0.000 0.624 81 A CB -0.574 18.525 19.000 0.164 0.000 0.822 81 A HN 0.618 nan 8.150 nan 0.000 0.444 82 E N -0.810 119.316 120.200 -0.124 0.000 2.085 82 E HA -0.187 4.163 4.350 0.000 0.000 0.194 82 E C 1.935 178.468 176.600 -0.112 0.000 0.994 82 E CA 1.764 58.089 56.400 -0.125 0.000 0.801 82 E CB -0.146 29.468 29.700 -0.143 0.000 0.743 82 E HN 0.587 nan 8.360 nan 0.000 0.453 83 T N 0.807 115.283 114.554 -0.130 0.000 2.770 83 T HA -0.080 4.270 4.350 0.000 0.000 0.263 83 T C 1.771 176.361 174.700 -0.183 0.000 1.039 83 T CA 1.089 63.105 62.100 -0.141 0.000 1.142 83 T CB -0.078 68.707 68.868 -0.139 0.000 0.868 83 T HN 0.140 nan 8.240 nan 0.000 0.435 84 K N 0.646 120.903 120.400 -0.237 0.000 2.063 84 K HA -0.058 4.262 4.320 0.000 0.000 0.208 84 K C 2.339 178.810 176.600 -0.214 0.000 1.048 84 K CA 0.975 57.078 56.287 -0.306 0.000 0.928 84 K CB -0.530 31.708 32.500 -0.437 0.000 0.713 84 K HN 0.144 nan 8.250 nan 0.000 0.442 85 V N 1.374 121.228 119.914 -0.100 0.000 2.332 85 V HA -0.282 3.838 4.120 0.000 0.000 0.248 85 V C 2.370 178.413 176.094 -0.084 0.000 1.055 85 V CA 2.116 64.393 62.300 -0.038 0.000 1.038 85 V CB -0.650 31.175 31.823 0.002 0.000 0.651 85 V HN 0.376 nan 8.190 nan 0.000 0.450 86 A N -0.874 121.884 122.820 -0.104 0.000 1.930 86 A HA -0.206 4.114 4.320 0.000 0.000 0.217 86 A C 2.220 179.720 177.584 -0.139 0.000 1.175 86 A CA 2.065 54.044 52.037 -0.097 0.000 0.627 86 A CB -0.440 18.510 19.000 -0.084 0.000 0.815 86 A HN 0.506 nan 8.150 nan 0.000 0.443 87 M N -0.826 118.640 119.600 -0.224 0.000 2.117 87 M HA -0.124 4.356 4.480 0.000 0.000 0.262 87 M C 2.106 178.065 176.300 -0.568 0.000 1.065 87 M CA 1.387 56.481 55.300 -0.343 0.000 1.114 87 M CB -0.441 31.924 32.600 -0.391 0.000 1.361 87 M HN 0.243 nan 8.290 nan 0.000 0.408 88 V N 0.917 120.469 119.914 -0.603 0.000 2.295 88 V HA -0.264 3.856 4.120 0.000 0.000 0.246 88 V C 2.015 178.053 176.094 -0.094 0.000 1.049 88 V CA 1.760 63.772 62.300 -0.480 0.000 1.024 88 V CB -0.888 30.823 31.823 -0.187 0.000 0.648 88 V HN 0.471 nan 8.190 nan 0.000 0.447 89 N N 0.159 118.829 118.700 -0.050 0.000 2.166 89 N HA -0.184 4.556 4.740 0.000 0.000 0.186 89 N C 1.844 177.374 175.510 0.034 0.000 1.019 89 N CA 1.444 54.507 53.050 0.022 0.000 0.856 89 N CB -0.296 38.195 38.487 0.007 0.000 0.993 89 N HN 0.523 nan 8.380 nan 0.000 0.426 90 K N -0.243 120.160 120.400 0.005 0.000 2.057 90 K HA -0.148 4.172 4.320 0.000 0.000 0.206 90 K C 2.024 178.695 176.600 0.118 0.000 1.050 90 K CA 0.809 57.117 56.287 0.035 0.000 0.935 90 K CB -0.198 32.311 32.500 0.015 0.000 0.715 90 K HN 0.086 nan 8.250 nan 0.000 0.439 91 Y N 0.828 121.138 120.300 0.017 0.000 2.224 91 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 91 Y C 1.934 178.017 175.900 0.305 0.000 1.146 91 Y CA 1.401 59.605 58.100 0.174 0.000 1.182 91 Y CB -0.404 38.192 38.460 0.227 0.000 0.983 91 Y HN 0.167 nan 8.280 nan 0.000 0.524 92 A N 0.241 123.256 122.820 0.325 0.000 1.898 92 A HA -0.174 4.146 4.320 0.000 0.000 0.216 92 A C 2.364 179.932 177.584 -0.027 0.000 1.181 92 A CA 1.667 53.858 52.037 0.257 0.000 0.620 92 A CB -0.758 18.423 19.000 0.301 0.000 0.819 92 A HN 0.500 nan 8.150 nan 0.000 0.442 93 R N -0.098 120.398 120.500 -0.006 0.000 2.083 93 R HA -0.174 4.166 4.340 0.000 0.000 0.237 93 R C 2.027 178.257 176.300 -0.115 0.000 1.137 93 R CA 1.920 57.982 56.100 -0.062 0.000 0.951 93 R CB -0.301 29.982 30.300 -0.027 0.000 0.851 93 R HN 0.668 nan 8.270 nan 0.000 0.434 94 E N -0.268 119.878 120.200 -0.090 0.000 2.153 94 E HA -0.133 4.217 4.350 0.000 0.000 0.194 94 E C 1.034 177.510 176.600 -0.207 0.000 0.988 94 E CA 0.915 57.249 56.400 -0.110 0.000 0.811 94 E CB 0.018 29.691 29.700 -0.046 0.000 0.746 94 E HN 0.408 nan 8.360 nan 0.000 0.466 95 N N 0.740 119.243 118.700 -0.328 0.000 2.270 95 N HA -0.012 4.728 4.740 0.000 0.000 0.198 95 N C -0.694 174.336 175.510 -0.800 0.000 1.117 95 N CA 0.233 52.970 53.050 -0.523 0.000 0.845 95 N CB 0.579 38.706 38.487 -0.599 0.000 0.980 95 N HN 0.149 nan 8.380 nan 0.000 0.486 96 E N 0.565 120.449 120.200 -0.527 0.000 2.476 96 E HA -0.187 4.163 4.350 0.000 0.000 0.251 96 E C -0.836 175.450 176.600 -0.523 0.000 1.130 96 E CA 0.661 56.789 56.400 -0.452 0.000 0.736 96 E CB -1.236 28.252 29.700 -0.352 0.000 1.298 96 E HN 0.446 nan 8.360 nan 0.000 0.400 97 H N -0.473 118.419 119.070 -0.297 0.000 2.524 97 H HA 0.204 4.760 4.556 0.000 0.000 0.353 97 H C -1.759 173.482 175.328 -0.146 0.000 1.136 97 H CA -2.377 53.510 56.048 -0.267 0.000 1.193 97 H CB 1.284 30.766 29.762 -0.466 0.000 1.558 97 H HN -0.049 nan 8.280 nan 0.000 0.515 98 P HA 0.003 nan 4.420 nan 0.000 0.253 98 P C 0.164 177.509 177.300 0.075 0.000 1.508 98 P CA -0.354 62.747 63.100 0.001 0.000 0.883 98 P CB -0.126 31.534 31.700 -0.067 0.000 1.519 99 L N 1.330 122.633 121.223 0.135 0.000 2.562 99 L HA 0.094 4.434 4.340 0.000 0.000 0.271 99 L C -0.213 176.742 176.870 0.142 0.000 1.167 99 L CA -0.109 54.837 54.840 0.177 0.000 0.917 99 L CB -0.417 41.833 42.059 0.318 0.000 1.187 99 L HN -0.080 nan 8.230 nan 0.000 0.482 100 L N 7.004 128.292 121.223 0.108 0.000 2.264 100 L HA 0.390 4.730 4.340 0.000 0.000 0.289 100 L C -0.568 176.356 176.870 0.089 0.000 1.044 100 L CA 0.130 55.020 54.840 0.084 0.000 0.807 100 L CB 1.025 43.121 42.059 0.062 0.000 1.192 100 L HN 0.835 nan 8.230 nan 0.000 0.425 101 C N 4.982 124.335 119.300 0.088 0.000 2.329 101 C HA 0.926 5.386 4.460 0.000 0.000 0.329 101 C C 0.407 175.445 174.990 0.079 0.000 1.275 101 C CA 0.318 59.394 59.018 0.096 0.000 1.726 101 C CB 0.208 28.016 27.740 0.114 0.000 2.291 101 C HN 1.024 nan 8.230 nan 0.000 0.514 102 T N 3.735 118.341 114.554 0.087 0.000 2.838 102 T HA 0.827 5.177 4.350 0.000 0.000 0.292 102 T C -0.881 173.887 174.700 0.115 0.000 1.113 102 T CA -0.735 61.416 62.100 0.084 0.000 1.008 102 T CB 1.408 70.320 68.868 0.073 0.000 1.259 102 T HN 0.948 nan 8.240 nan 0.000 0.520 103 L N -2.009 119.292 121.223 0.130 0.000 2.327 103 L HA 0.987 5.327 4.340 0.000 0.000 0.258 103 L C -0.565 176.447 176.870 0.236 0.000 1.024 103 L CA -1.153 53.809 54.840 0.205 0.000 0.825 103 L CB 1.208 43.397 42.059 0.217 0.000 1.386 103 L HN 1.056 nan 8.230 nan 0.000 0.417 104 E N -0.033 120.334 120.200 0.279 0.000 2.363 104 E HA 0.347 4.698 4.350 0.000 0.000 0.281 104 E C -1.433 175.113 176.600 -0.089 0.000 0.953 104 E CA -0.851 55.627 56.400 0.130 0.000 0.778 104 E CB 2.005 31.741 29.700 0.060 0.000 1.220 104 E HN 0.665 nan 8.360 nan 0.000 0.431 105 K N 1.600 121.781 120.400 -0.365 0.000 2.484 105 K HA 0.193 4.513 4.320 0.000 0.000 0.280 105 K C 0.105 176.504 176.600 -0.334 0.000 1.013 105 K CA 0.178 56.044 56.287 -0.701 0.000 1.029 105 K CB 0.747 32.954 32.500 -0.488 0.000 0.902 105 K HN 0.496 nan 8.250 nan 0.000 0.481 106 A N 0.000 122.641 122.820 -0.298 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 106 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486