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 2gta_1_C DATA FIRST_RESID 2 DATA SEQUENCE SDKTXKDIQA EVDRYIGQFK EGYFSPLAXX ARLTEELGEL AREVNHRYXX DATA SEQUENCE XXXXXXXXXX SXEEEIGDVL FVLVCLANSL DISLEEAHDR VXHKFNTR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 D N 2.256 122.662 120.400 0.010 0.000 2.256 3 D HA 0.346 4.986 4.640 0.000 0.000 0.240 3 D C -0.428 175.880 176.300 0.013 0.000 1.062 3 D CA -0.121 53.886 54.000 0.011 0.000 0.832 3 D CB 0.979 41.786 40.800 0.010 0.000 1.135 3 D HN 0.442 nan 8.370 nan 0.000 0.484 4 K N 2.375 122.783 120.400 0.013 0.000 2.368 4 K HA 0.361 4.681 4.320 0.000 0.000 0.282 4 K C 0.679 177.289 176.600 0.015 0.000 1.035 4 K CA 0.012 56.308 56.287 0.015 0.000 0.973 4 K CB 0.892 33.402 32.500 0.017 0.000 0.957 4 K HN 0.568 nan 8.250 nan 0.000 0.474 8 D N 2.221 122.636 120.400 0.025 0.000 2.116 8 D HA -0.124 4.516 4.640 0.000 0.000 0.193 8 D C 1.796 178.118 176.300 0.037 0.000 0.998 8 D CA 1.933 55.951 54.000 0.029 0.000 0.836 8 D CB -0.630 40.185 40.800 0.025 0.000 0.951 8 D HN 0.216 nan 8.370 nan 0.000 0.449 9 I N 0.140 120.731 120.570 0.035 0.000 2.163 9 I HA -0.310 3.860 4.170 0.000 0.000 0.243 9 I C 3.022 179.172 176.117 0.056 0.000 1.085 9 I CA 1.581 62.908 61.300 0.046 0.000 1.347 9 I CB -0.407 37.616 38.000 0.039 0.000 1.044 9 I HN 0.358 nan 8.210 nan 0.000 0.408 10 Q N 0.553 120.377 119.800 0.040 0.000 2.061 10 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 10 Q C 2.478 178.515 176.000 0.062 0.000 0.984 10 Q CA 1.877 57.702 55.803 0.037 0.000 0.846 10 Q CB -0.356 28.390 28.738 0.014 0.000 0.902 10 Q HN 0.602 nan 8.270 nan 0.000 0.421 11 A N 1.352 124.205 122.820 0.055 0.000 1.902 11 A HA -0.263 4.057 4.320 0.000 0.000 0.217 11 A C 1.955 179.585 177.584 0.078 0.000 1.181 11 A CA 1.674 53.747 52.037 0.060 0.000 0.623 11 A CB -0.600 18.426 19.000 0.043 0.000 0.818 11 A HN 0.443 nan 8.150 nan 0.000 0.443 12 E N -0.257 119.990 120.200 0.079 0.000 2.085 12 E HA -0.157 4.193 4.350 0.000 0.000 0.194 12 E C 1.880 178.569 176.600 0.149 0.000 0.994 12 E CA 1.608 58.064 56.400 0.093 0.000 0.801 12 E CB -0.125 29.623 29.700 0.080 0.000 0.743 12 E HN 0.356 nan 8.360 nan 0.000 0.453 13 V N 1.080 121.099 119.914 0.174 0.000 2.427 13 V HA -0.227 3.893 4.120 0.000 0.000 0.248 13 V C 2.059 178.312 176.094 0.266 0.000 1.051 13 V CA 2.098 64.559 62.300 0.269 0.000 1.048 13 V CB -0.589 31.349 31.823 0.191 0.000 0.666 13 V HN 0.351 nan 8.190 nan 0.000 0.456 14 D N 0.015 120.536 120.400 0.201 0.000 2.144 14 D HA -0.180 4.460 4.640 0.000 0.000 0.199 14 D C 2.379 178.726 176.300 0.078 0.000 0.984 14 D CA 1.272 55.392 54.000 0.199 0.000 0.834 14 D CB -0.068 40.836 40.800 0.172 0.000 0.955 14 D HN 0.295 nan 8.370 nan 0.000 0.465 15 R N -1.162 119.385 120.500 0.078 0.000 2.115 15 R HA -0.144 4.196 4.340 0.000 0.000 0.230 15 R C 2.086 178.378 176.300 -0.013 0.000 1.111 15 R CA 1.079 57.189 56.100 0.017 0.000 0.976 15 R CB -0.434 29.887 30.300 0.034 0.000 0.870 15 R HN 0.375 nan 8.270 nan 0.000 0.445 16 Y N 1.565 121.847 120.300 -0.031 0.000 2.109 16 Y HA -0.185 4.365 4.550 0.000 0.000 0.285 16 Y C 2.058 177.866 175.900 -0.154 0.000 1.131 16 Y CA 1.323 59.395 58.100 -0.047 0.000 1.121 16 Y CB -0.216 38.322 38.460 0.129 0.000 0.987 16 Y HN -0.148 nan 8.280 nan 0.000 0.495 17 I N 0.682 121.201 120.570 -0.084 0.000 2.335 17 I HA -0.236 3.934 4.170 0.000 0.000 0.251 17 I C 2.570 178.416 176.117 -0.452 0.000 1.129 17 I CA 1.642 62.768 61.300 -0.289 0.000 1.402 17 I CB -2.090 35.651 38.000 -0.431 0.000 1.069 17 I HN 0.465 nan 8.210 nan 0.000 0.424 18 G N 0.098 108.673 108.800 -0.376 0.000 2.509 18 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 18 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 18 G C 1.508 176.160 174.900 -0.413 0.000 1.124 18 G CA 0.088 44.993 45.100 -0.326 0.000 0.776 18 G HN 0.464 nan 8.290 nan 0.000 0.547 19 Q N -0.793 118.590 119.800 -0.696 0.000 2.226 19 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 19 Q C 0.021 175.524 176.000 -0.828 0.000 0.975 19 Q CA 0.456 55.734 55.803 -0.874 0.000 0.866 19 Q CB -0.005 27.943 28.738 -1.316 0.000 0.915 19 Q HN 0.534 nan 8.270 nan 0.000 0.440 20 F N -1.136 118.672 119.950 -0.237 0.000 2.497 20 F HA 0.367 4.894 4.527 0.000 0.000 0.331 20 F C 1.308 177.001 175.800 -0.177 0.000 1.060 20 F CA -0.562 57.318 58.000 -0.201 0.000 0.989 20 F CB 0.484 39.343 39.000 -0.235 0.000 1.245 20 F HN -0.290 nan 8.300 nan 0.000 0.486 21 K N 0.509 120.942 120.400 0.056 0.000 2.026 21 K HA -0.137 4.183 4.320 0.000 0.000 0.208 21 K C 1.540 178.115 176.600 -0.042 0.000 1.048 21 K CA 2.062 58.342 56.287 -0.013 0.000 0.929 21 K CB -1.111 31.385 32.500 -0.006 0.000 0.713 21 K HN 0.767 nan 8.250 nan 0.000 0.439 22 E N -0.561 119.609 120.200 -0.050 0.000 2.130 22 E HA 0.119 4.469 4.350 0.000 0.000 0.196 22 E C 1.450 177.965 176.600 -0.142 0.000 0.998 22 E CA 1.017 57.357 56.400 -0.101 0.000 0.806 22 E CB -0.617 28.987 29.700 -0.160 0.000 0.738 22 E HN 0.862 nan 8.360 nan 0.000 0.459 23 G N -0.561 108.131 108.800 -0.180 0.000 2.569 23 G HA2 -0.331 3.629 3.960 0.000 0.000 0.259 23 G HA3 -0.331 3.629 3.960 0.000 0.000 0.259 23 G C -0.482 174.214 174.900 -0.340 0.000 1.263 23 G CA -0.042 44.888 45.100 -0.284 0.000 0.928 23 G HN 0.210 nan 8.290 nan 0.000 0.572 24 Y N -0.383 119.868 120.300 -0.083 0.000 2.379 24 Y HA 0.509 5.059 4.550 0.000 0.000 0.337 24 Y C 1.207 177.079 175.900 -0.046 0.000 1.238 24 Y CA -0.175 57.887 58.100 -0.063 0.000 1.405 24 Y CB 0.363 38.824 38.460 0.003 0.000 1.310 24 Y HN 0.398 nan 8.280 nan 0.000 0.569 25 F N 0.680 120.750 119.950 0.201 0.000 2.450 25 F HA 0.126 4.653 4.527 0.000 0.000 0.339 25 F C 0.877 176.735 175.800 0.096 0.000 1.146 25 F CA -0.525 57.544 58.000 0.115 0.000 1.267 25 F CB 0.505 39.563 39.000 0.096 0.000 1.178 25 F HN 0.474 nan 8.300 nan 0.000 0.585 26 S N 2.040 117.908 115.700 0.281 0.000 2.584 26 S HA 0.151 4.621 4.470 0.000 0.000 0.270 26 S C -1.837 172.839 174.600 0.126 0.000 1.346 26 S CA -0.992 57.302 58.200 0.157 0.000 1.018 26 S CB 0.840 64.107 63.200 0.113 0.000 0.899 26 S HN 0.411 nan 8.310 nan 0.000 0.542 27 P HA -0.160 nan 4.420 nan 0.000 0.217 27 P C 1.424 178.739 177.300 0.025 0.000 1.158 27 P CA 1.294 64.418 63.100 0.040 0.000 0.887 27 P CB -0.036 31.676 31.700 0.020 0.000 0.792 28 L N -2.365 118.871 121.223 0.022 0.000 2.201 28 L HA -0.042 4.298 4.340 0.000 0.000 0.212 28 L C 1.479 178.336 176.870 -0.021 0.000 1.105 28 L CA 0.196 55.037 54.840 0.002 0.000 0.775 28 L CB -0.749 41.313 42.059 0.005 0.000 0.913 28 L HN -0.031 nan 8.230 nan 0.000 0.440 33 R N 0.447 120.864 120.500 -0.138 0.000 2.066 33 R HA 0.068 4.408 4.340 0.000 0.000 0.232 33 R C 1.943 178.231 176.300 -0.020 0.000 1.131 33 R CA 1.531 57.569 56.100 -0.104 0.000 0.955 33 R CB -0.797 29.436 30.300 -0.112 0.000 0.851 33 R HN 0.588 nan 8.270 nan 0.000 0.432 34 L N 0.287 121.503 121.223 -0.011 0.000 1.970 34 L HA -0.214 4.126 4.340 0.000 0.000 0.212 34 L C 2.393 179.266 176.870 0.005 0.000 1.071 34 L CA 1.828 56.674 54.840 0.010 0.000 0.751 34 L CB -0.747 41.314 42.059 0.003 0.000 0.889 34 L HN 0.215 nan 8.230 nan 0.000 0.432 35 T N -1.174 113.375 114.554 -0.009 0.000 2.737 35 T HA -0.281 4.069 4.350 0.000 0.000 0.269 35 T C 1.697 176.394 174.700 -0.005 0.000 1.040 35 T CA 1.706 63.801 62.100 -0.008 0.000 1.142 35 T CB -0.197 68.662 68.868 -0.015 0.000 0.861 35 T HN 0.407 nan 8.240 nan 0.000 0.456 36 E N 0.688 120.882 120.200 -0.011 0.000 2.028 36 E HA -0.172 4.178 4.350 0.000 0.000 0.191 36 E C 2.018 178.623 176.600 0.009 0.000 0.988 36 E CA 0.986 57.382 56.400 -0.006 0.000 0.799 36 E CB 0.060 29.751 29.700 -0.015 0.000 0.755 36 E HN 0.310 nan 8.360 nan 0.000 0.447 37 E N 0.461 120.674 120.200 0.022 0.000 2.338 37 E HA -0.138 4.212 4.350 0.000 0.000 0.197 37 E C 1.987 178.604 176.600 0.029 0.000 1.007 37 E CA 0.280 56.700 56.400 0.035 0.000 0.849 37 E CB -0.071 29.666 29.700 0.061 0.000 0.774 37 E HN 0.283 nan 8.360 nan 0.000 0.506 38 L N 0.302 121.538 121.223 0.022 0.000 2.131 38 L HA 0.069 4.409 4.340 0.000 0.000 0.206 38 L C 2.118 178.999 176.870 0.018 0.000 1.087 38 L CA 1.640 56.492 54.840 0.020 0.000 0.767 38 L CB -0.603 41.464 42.059 0.015 0.000 0.917 38 L HN 0.106 nan 8.230 nan 0.000 0.441 39 G N -0.900 107.908 108.800 0.014 0.000 2.421 39 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 39 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 39 G C 1.381 176.290 174.900 0.015 0.000 1.171 39 G CA 0.844 45.952 45.100 0.013 0.000 0.775 39 G HN 0.510 nan 8.290 nan 0.000 0.543 40 E N -0.103 120.105 120.200 0.013 0.000 2.085 40 E HA -0.132 4.218 4.350 0.000 0.000 0.194 40 E C 2.407 179.019 176.600 0.020 0.000 0.994 40 E CA 0.916 57.323 56.400 0.012 0.000 0.801 40 E CB -0.218 29.487 29.700 0.010 0.000 0.743 40 E HN 0.361 nan 8.360 nan 0.000 0.453 41 L N 1.160 122.399 121.223 0.026 0.000 2.056 41 L HA -0.074 4.266 4.340 0.000 0.000 0.207 41 L C 2.247 179.141 176.870 0.041 0.000 1.078 41 L CA 1.946 56.806 54.840 0.034 0.000 0.749 41 L CB -0.685 41.393 42.059 0.031 0.000 0.901 41 L HN 0.024 nan 8.230 nan 0.000 0.433 42 A N -0.140 122.701 122.820 0.035 0.000 1.908 42 A HA -0.273 4.047 4.320 0.000 0.000 0.218 42 A C 2.556 180.172 177.584 0.054 0.000 1.181 42 A CA 1.891 53.952 52.037 0.040 0.000 0.627 42 A CB -0.714 18.304 19.000 0.030 0.000 0.818 42 A HN 0.549 nan 8.150 nan 0.000 0.445 43 R N -0.608 119.918 120.500 0.044 0.000 2.083 43 R HA -0.169 4.171 4.340 0.000 0.000 0.237 43 R C 2.046 178.396 176.300 0.084 0.000 1.137 43 R CA 1.703 57.832 56.100 0.048 0.000 0.951 43 R CB -0.248 30.060 30.300 0.013 0.000 0.851 43 R HN 0.486 nan 8.270 nan 0.000 0.434 44 E N 0.160 120.407 120.200 0.079 0.000 2.051 44 E HA -0.137 4.213 4.350 0.000 0.000 0.192 44 E C 2.029 178.747 176.600 0.197 0.000 0.991 44 E CA 1.402 57.878 56.400 0.126 0.000 0.799 44 E CB -0.176 29.581 29.700 0.095 0.000 0.748 44 E HN 0.217 nan 8.360 nan 0.000 0.449 45 V N 2.007 122.025 119.914 0.172 0.000 2.688 45 V HA -0.233 3.887 4.120 0.000 0.000 0.256 45 V C 2.125 178.357 176.094 0.230 0.000 1.084 45 V CA 1.599 64.034 62.300 0.224 0.000 1.103 45 V CB -0.617 31.268 31.823 0.104 0.000 0.688 45 V HN 0.301 nan 8.190 nan 0.000 0.480 46 N N -0.356 118.442 118.700 0.163 0.000 2.220 46 N HA -0.170 4.570 4.740 0.000 0.000 0.182 46 N C 1.975 177.559 175.510 0.123 0.000 1.023 46 N CA 0.911 54.038 53.050 0.128 0.000 0.856 46 N CB -0.034 38.512 38.487 0.099 0.000 0.997 46 N HN 0.577 nan 8.380 nan 0.000 0.429 47 H N 0.545 119.639 119.070 0.040 0.000 2.518 47 H HA 0.002 4.558 4.556 0.000 0.000 0.292 47 H C 1.851 177.156 175.328 -0.038 0.000 1.068 47 H CA 1.398 57.449 56.048 0.005 0.000 1.275 47 H CB 0.185 29.950 29.762 0.006 0.000 1.375 47 H HN 0.074 nan 8.280 nan 0.000 0.563 48 R N -1.652 118.830 120.500 -0.030 0.000 2.469 48 R HA 0.182 4.522 4.340 0.000 0.000 0.250 48 R C -0.872 175.074 176.300 -0.589 0.000 0.909 48 R CA -0.004 55.907 56.100 -0.316 0.000 1.050 48 R CB 0.672 30.825 30.300 -0.246 0.000 1.256 48 R HN 0.206 nan 8.270 nan 0.000 0.550 65 E N 1.334 121.541 120.200 0.012 0.000 2.033 65 E HA -0.085 4.265 4.350 0.000 0.000 0.189 65 E C 1.845 178.451 176.600 0.009 0.000 0.979 65 E CA 1.295 57.696 56.400 0.002 0.000 0.802 65 E CB -0.506 29.191 29.700 -0.005 0.000 0.763 65 E HN 0.411 nan 8.360 nan 0.000 0.449 66 E N -0.117 120.094 120.200 0.018 0.000 2.338 66 E HA -0.013 4.337 4.350 0.000 0.000 0.197 66 E C 2.049 178.668 176.600 0.032 0.000 1.007 66 E CA 0.682 57.097 56.400 0.024 0.000 0.849 66 E CB -0.019 29.698 29.700 0.027 0.000 0.774 66 E HN 0.658 nan 8.360 nan 0.000 0.506 67 I N -0.077 120.511 120.570 0.031 0.000 2.703 67 I HA -0.023 4.147 4.170 0.000 0.000 0.259 67 I C 2.322 178.464 176.117 0.041 0.000 1.151 67 I CA 0.643 61.962 61.300 0.032 0.000 1.470 67 I CB -0.143 37.871 38.000 0.024 0.000 1.112 67 I HN 0.049 nan 8.210 nan 0.000 0.437 68 G N 0.664 109.486 108.800 0.037 0.000 2.422 68 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 68 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 68 G C 1.201 176.154 174.900 0.088 0.000 1.140 68 G CA 0.703 45.833 45.100 0.050 0.000 0.775 68 G HN 0.257 nan 8.290 nan 0.000 0.545 69 D N 0.524 120.966 120.400 0.071 0.000 2.097 69 D HA -0.097 4.543 4.640 0.000 0.000 0.195 69 D C 2.753 179.152 176.300 0.164 0.000 0.989 69 D CA 0.844 54.911 54.000 0.111 0.000 0.827 69 D CB -0.496 40.342 40.800 0.065 0.000 0.966 69 D HN 0.212 nan 8.370 nan 0.000 0.456 70 V N 1.761 121.737 119.914 0.104 0.000 2.515 70 V HA -0.150 3.970 4.120 0.000 0.000 0.250 70 V C 2.375 178.521 176.094 0.087 0.000 1.058 70 V CA 0.826 63.177 62.300 0.086 0.000 1.064 70 V CB -0.275 31.579 31.823 0.053 0.000 0.675 70 V HN 0.252 nan 8.190 nan 0.000 0.461 71 L N -0.787 120.495 121.223 0.097 0.000 2.131 71 L HA -0.093 4.247 4.340 0.000 0.000 0.206 71 L C 2.306 179.247 176.870 0.119 0.000 1.087 71 L CA 2.037 56.927 54.840 0.083 0.000 0.767 71 L CB -0.520 41.581 42.059 0.071 0.000 0.917 71 L HN 0.395 nan 8.230 nan 0.000 0.441 72 F N 0.674 120.643 119.950 0.032 0.000 2.031 72 F HA -0.217 4.310 4.527 0.000 0.000 0.295 72 F C 2.341 178.191 175.800 0.082 0.000 1.133 72 F CA 2.333 60.364 58.000 0.052 0.000 1.188 72 F CB -0.757 38.269 39.000 0.044 0.000 0.974 72 F HN -0.137 nan 8.300 nan 0.000 0.473 73 V N 0.833 120.797 119.914 0.083 0.000 2.282 73 V HA -0.326 3.795 4.120 0.000 0.000 0.249 73 V C 2.448 178.497 176.094 -0.075 0.000 1.057 73 V CA 2.017 64.306 62.300 -0.017 0.000 1.032 73 V CB -1.027 30.868 31.823 0.120 0.000 0.645 73 V HN 0.502 nan 8.190 nan 0.000 0.447 74 L N -0.251 120.955 121.223 -0.028 0.000 2.079 74 L HA -0.148 4.192 4.340 0.000 0.000 0.210 74 L C 2.319 179.141 176.870 -0.081 0.000 1.081 74 L CA 1.794 56.612 54.840 -0.037 0.000 0.752 74 L CB -0.360 41.694 42.059 -0.008 0.000 0.896 74 L HN 0.143 nan 8.230 nan 0.000 0.433 75 V N -1.549 118.300 119.914 -0.108 0.000 2.358 75 V HA -0.327 3.793 4.120 0.000 0.000 0.246 75 V C 2.580 178.557 176.094 -0.194 0.000 1.047 75 V CA 1.732 63.957 62.300 -0.125 0.000 1.035 75 V CB -0.703 31.061 31.823 -0.098 0.000 0.658 75 V HN 0.622 nan 8.190 nan 0.000 0.452 76 C N -0.351 118.785 119.300 -0.273 0.000 2.413 76 C HA -0.182 4.278 4.460 0.000 0.000 0.277 76 C C 2.672 177.469 174.990 -0.322 0.000 1.228 76 C CA 1.298 60.171 59.018 -0.240 0.000 1.731 76 C CB -1.132 26.526 27.740 -0.136 0.000 2.042 76 C HN 0.614 nan 8.230 nan 0.000 0.468 77 L N 1.970 123.087 121.223 -0.177 0.000 2.013 77 L HA -0.115 4.225 4.340 0.000 0.000 0.212 77 L C 2.581 179.332 176.870 -0.197 0.000 1.073 77 L CA 2.508 57.259 54.840 -0.147 0.000 0.753 77 L CB -1.058 40.957 42.059 -0.073 0.000 0.890 77 L HN 0.298 nan 8.230 nan 0.000 0.432 78 A N -0.408 122.308 122.820 -0.173 0.000 1.883 78 A HA -0.241 4.079 4.320 0.000 0.000 0.217 78 A C 2.092 179.549 177.584 -0.212 0.000 1.186 78 A CA 1.932 53.880 52.037 -0.149 0.000 0.624 78 A CB -0.888 18.052 19.000 -0.101 0.000 0.822 78 A HN 0.624 nan 8.150 nan 0.000 0.444 79 N N 0.693 119.207 118.700 -0.310 0.000 2.104 79 N HA -0.156 4.584 4.740 0.000 0.000 0.190 79 N C 1.991 177.195 175.510 -0.510 0.000 1.024 79 N CA 1.967 54.791 53.050 -0.376 0.000 0.853 79 N CB -0.638 37.596 38.487 -0.422 0.000 1.008 79 N HN 0.647 nan 8.380 nan 0.000 0.424 80 S N -0.160 115.070 115.700 -0.784 0.000 2.507 80 S HA 0.012 4.482 4.470 0.000 0.000 0.235 80 S C 1.431 175.912 174.600 -0.198 0.000 0.988 80 S CA 0.554 58.444 58.200 -0.517 0.000 0.944 80 S CB -0.199 62.756 63.200 -0.408 0.000 0.762 80 S HN 0.284 nan 8.310 nan 0.000 0.526 81 L N 0.814 121.931 121.223 -0.177 0.000 3.122 81 L HA 0.335 4.675 4.340 0.000 0.000 0.274 81 L C -0.308 176.516 176.870 -0.077 0.000 1.222 81 L CA -0.105 54.678 54.840 -0.095 0.000 1.028 81 L CB -0.097 41.915 42.059 -0.078 0.000 1.386 81 L HN 0.124 nan 8.230 nan 0.000 0.578 82 D N 1.146 121.493 120.400 -0.089 0.000 2.837 82 D HA -0.180 4.460 4.640 0.000 0.000 0.230 82 D C 0.146 176.415 176.300 -0.051 0.000 1.152 82 D CA 0.730 54.695 54.000 -0.058 0.000 0.736 82 D CB -0.381 40.397 40.800 -0.036 0.000 1.084 82 D HN 0.143 nan 8.370 nan 0.000 0.429 83 I N 1.029 121.561 120.570 -0.062 0.000 2.365 83 I HA 0.081 4.251 4.170 0.000 0.000 0.291 83 I C 1.057 177.151 176.117 -0.039 0.000 1.004 83 I CA -0.066 61.206 61.300 -0.047 0.000 1.311 83 I CB 1.463 39.432 38.000 -0.051 0.000 1.401 83 I HN -0.132 nan 8.210 nan 0.000 0.491 84 S N 5.437 121.123 115.700 -0.023 0.000 2.465 84 S HA 0.223 4.693 4.470 0.000 0.000 0.279 84 S C 0.998 175.598 174.600 0.001 0.000 1.201 84 S CA -0.548 57.645 58.200 -0.010 0.000 1.053 84 S CB 0.574 63.773 63.200 -0.002 0.000 0.953 84 S HN 0.470 nan 8.310 nan 0.000 0.488 85 L N 5.073 126.299 121.223 0.005 0.000 2.131 85 L HA 0.039 4.379 4.340 0.000 0.000 0.210 85 L C 2.445 179.354 176.870 0.064 0.000 1.092 85 L CA 1.762 56.614 54.840 0.022 0.000 0.759 85 L CB -0.686 41.378 42.059 0.008 0.000 0.903 85 L HN 0.894 nan 8.230 nan 0.000 0.435 86 E N -0.390 119.848 120.200 0.062 0.000 2.031 86 E HA -0.249 4.101 4.350 0.000 0.000 0.193 86 E C 1.944 178.595 176.600 0.085 0.000 0.994 86 E CA 1.493 57.953 56.400 0.100 0.000 0.800 86 E CB 0.016 29.756 29.700 0.067 0.000 0.752 86 E HN 0.564 nan 8.360 nan 0.000 0.447 87 E N 0.118 120.341 120.200 0.038 0.000 2.110 87 E HA -0.202 4.148 4.350 0.000 0.000 0.193 87 E C 1.993 178.595 176.600 0.003 0.000 0.988 87 E CA 0.871 57.276 56.400 0.008 0.000 0.804 87 E CB -0.131 29.566 29.700 -0.006 0.000 0.745 87 E HN 0.332 nan 8.360 nan 0.000 0.458 88 A N 1.204 124.038 122.820 0.023 0.000 1.877 88 A HA -0.249 4.071 4.320 0.000 0.000 0.216 88 A C 2.013 179.629 177.584 0.053 0.000 1.186 88 A CA 2.001 54.050 52.037 0.020 0.000 0.620 88 A CB -0.830 18.185 19.000 0.025 0.000 0.822 88 A HN 0.354 nan 8.150 nan 0.000 0.443 89 H N 0.085 119.155 119.070 -0.000 0.000 2.456 89 H HA -0.089 4.467 4.556 0.000 0.000 0.296 89 H C 1.197 176.541 175.328 0.028 0.000 1.079 89 H CA 1.950 58.010 56.048 0.020 0.000 1.322 89 H CB -0.249 29.530 29.762 0.028 0.000 1.388 89 H HN 0.459 nan 8.280 nan 0.000 0.538 90 D N -0.454 119.845 120.400 -0.168 0.000 2.137 90 D HA -0.011 4.630 4.640 0.000 0.000 0.202 90 D C 2.246 178.480 176.300 -0.109 0.000 0.970 90 D CA 0.796 54.676 54.000 -0.199 0.000 0.837 90 D CB -0.032 40.713 40.800 -0.090 0.000 0.981 90 D HN 0.310 nan 8.370 nan 0.000 0.475 91 R N 0.391 120.838 120.500 -0.089 0.000 2.081 91 R HA -0.013 4.327 4.340 0.000 0.000 0.235 91 R C 0.837 177.066 176.300 -0.118 0.000 1.131 91 R CA 0.437 56.472 56.100 -0.107 0.000 0.960 91 R CB -0.306 29.928 30.300 -0.109 0.000 0.856 91 R HN 0.079 nan 8.270 nan 0.000 0.436 95 K N 1.302 121.755 120.400 0.088 0.000 2.032 95 K HA -0.090 4.230 4.320 0.000 0.000 0.209 95 K C 1.950 178.529 176.600 -0.034 0.000 1.048 95 K CA 1.964 58.233 56.287 -0.029 0.000 0.927 95 K CB -1.389 30.959 32.500 -0.253 0.000 0.712 95 K HN 0.165 nan 8.250 nan 0.000 0.441 96 F N 1.567 121.532 119.950 0.025 0.000 2.171 96 F HA -0.096 4.431 4.527 0.000 0.000 0.300 96 F C 2.206 177.991 175.800 -0.024 0.000 1.090 96 F CA 1.455 59.456 58.000 0.002 0.000 1.293 96 F CB -0.801 38.200 39.000 0.003 0.000 1.013 96 F HN 0.279 nan 8.300 nan 0.000 0.486 97 N N -0.152 118.624 118.700 0.126 0.000 2.051 97 N HA -0.056 4.684 4.740 0.000 0.000 0.192 97 N C 1.213 176.696 175.510 -0.046 0.000 1.049 97 N CA 1.663 54.716 53.050 0.004 0.000 0.845 97 N CB -1.112 37.325 38.487 -0.083 0.000 1.031 97 N HN 0.270 nan 8.380 nan 0.000 0.425 98 T N 1.081 115.556 114.554 -0.131 0.000 2.759 98 T HA 0.465 4.815 4.350 0.000 0.000 0.273 98 T C 0.628 175.325 174.700 -0.005 0.000 0.938 98 T CA 0.667 62.709 62.100 -0.096 0.000 1.197 98 T CB -1.230 67.575 68.868 -0.106 0.000 0.887 98 T HN 0.668 nan 8.240 nan 0.000 0.540 99 R N 0.000 120.501 120.500 0.001 0.000 2.786 99 R HA 0.000 4.340 4.340 0.000 0.000 0.208 99 R CA 0.000 56.112 56.100 0.021 0.000 0.921 99 R CB 0.000 30.313 30.300 0.022 0.000 0.687 99 R HN 0.000 nan 8.270 nan 0.000 0.535