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 2xte_1_K DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 0.000 174.591 174.600 -0.014 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 I N 3.852 124.417 120.570 -0.010 0.000 2.571 3 I HA 0.728 4.898 4.170 -0.000 0.000 0.286 3 I C 0.218 176.339 176.117 0.008 0.000 1.134 3 I CA 0.382 61.679 61.300 -0.003 0.000 1.052 3 I CB 1.028 39.022 38.000 -0.009 0.000 1.237 3 I HN 0.810 nan 8.210 nan 0.000 0.435 4 T N 3.127 117.691 114.554 0.016 0.000 2.849 4 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 4 T C 1.340 176.062 174.700 0.038 0.000 1.004 4 T CA 0.660 62.774 62.100 0.024 0.000 1.021 4 T CB 1.411 70.294 68.868 0.024 0.000 1.013 4 T HN 0.708 nan 8.240 nan 0.000 0.527 5 S N 0.934 116.656 115.700 0.038 0.000 2.378 5 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 5 S C 1.622 176.265 174.600 0.072 0.000 1.037 5 S CA 2.117 60.346 58.200 0.049 0.000 1.069 5 S CB -1.007 62.216 63.200 0.038 0.000 1.006 5 S HN 0.922 nan 8.310 nan 0.000 0.423 6 D N 0.688 121.130 120.400 0.070 0.000 2.203 6 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 6 D C 1.989 178.375 176.300 0.144 0.000 0.997 6 D CA 1.305 55.362 54.000 0.096 0.000 0.863 6 D CB -0.127 40.721 40.800 0.080 0.000 0.928 6 D HN 0.539 nan 8.370 nan 0.000 0.458 7 E N -0.101 120.167 120.200 0.114 0.000 2.001 7 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 7 E C 2.230 178.926 176.600 0.160 0.000 1.002 7 E CA 0.910 57.383 56.400 0.122 0.000 0.819 7 E CB -0.349 29.389 29.700 0.064 0.000 0.769 7 E HN 0.107 nan 8.360 nan 0.000 0.454 8 V N 2.222 122.207 119.914 0.118 0.000 2.527 8 V HA -0.315 3.805 4.120 -0.000 0.000 0.255 8 V C 1.497 177.693 176.094 0.170 0.000 1.081 8 V CA 2.080 64.448 62.300 0.113 0.000 1.092 8 V CB -0.478 31.389 31.823 0.074 0.000 0.673 8 V HN 0.258 nan 8.190 nan 0.000 0.470 9 N N 0.206 119.043 118.700 0.229 0.000 2.006 9 N HA -0.191 4.549 4.740 -0.000 0.000 0.196 9 N C 1.670 177.406 175.510 0.377 0.000 1.057 9 N CA 2.300 55.564 53.050 0.358 0.000 0.853 9 N CB -0.952 37.716 38.487 0.303 0.000 1.051 9 N HN 0.607 nan 8.380 nan 0.000 0.423 10 F N 1.037 121.119 119.950 0.220 0.000 2.085 10 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 10 F C 2.168 178.100 175.800 0.220 0.000 1.096 10 F CA 0.926 59.065 58.000 0.232 0.000 1.227 10 F CB -0.218 38.869 39.000 0.145 0.000 0.983 10 F HN 0.006 nan 8.300 nan 0.000 0.482 11 L N 0.015 121.487 121.223 0.415 0.000 1.963 11 L HA -0.262 4.078 4.340 -0.000 0.000 0.220 11 L C 2.424 179.400 176.870 0.177 0.000 1.076 11 L CA 1.708 56.697 54.840 0.250 0.000 0.772 11 L CB -1.324 40.820 42.059 0.141 0.000 0.892 11 L HN 0.033 nan 8.230 nan 0.000 0.435 12 V N -1.340 118.628 119.914 0.089 0.000 2.392 12 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 12 V C 2.223 178.277 176.094 -0.066 0.000 1.059 12 V CA 1.857 64.127 62.300 -0.050 0.000 1.051 12 V CB -0.812 30.900 31.823 -0.185 0.000 0.658 12 V HN 0.593 nan 8.190 nan 0.000 0.455 13 Y N 1.395 121.590 120.300 -0.175 0.000 2.030 13 Y HA -0.285 4.265 4.550 -0.000 0.000 0.274 13 Y C 2.737 178.620 175.900 -0.028 0.000 1.153 13 Y CA 1.908 59.911 58.100 -0.161 0.000 1.115 13 Y CB -0.466 37.958 38.460 -0.060 0.000 0.969 13 Y HN 0.051 nan 8.280 nan 0.000 0.488 14 R N -0.234 120.229 120.500 -0.061 0.000 2.154 14 R HA -0.324 4.016 4.340 -0.000 0.000 0.236 14 R C 2.195 178.428 176.300 -0.113 0.000 1.121 14 R CA 2.261 58.302 56.100 -0.097 0.000 0.915 14 R CB -2.026 28.368 30.300 0.157 0.000 0.856 14 R HN 0.664 nan 8.270 nan 0.000 0.431 15 Y N 1.784 122.016 120.300 -0.113 0.000 2.144 15 Y HA -0.343 4.207 4.550 -0.000 0.000 0.277 15 Y C 2.261 178.060 175.900 -0.168 0.000 1.229 15 Y CA 2.198 60.226 58.100 -0.120 0.000 1.144 15 Y CB -0.537 37.876 38.460 -0.078 0.000 0.953 15 Y HN 0.065 nan 8.280 nan 0.000 0.515 16 L N -0.135 121.062 121.223 -0.043 0.000 1.961 16 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 16 L C 2.652 179.395 176.870 -0.212 0.000 1.072 16 L CA 1.924 56.740 54.840 -0.041 0.000 0.749 16 L CB -0.996 41.099 42.059 0.060 0.000 0.889 16 L HN 0.260 nan 8.230 nan 0.000 0.432 17 Q N 0.215 119.852 119.800 -0.273 0.000 1.978 17 Q HA -0.314 4.026 4.340 -0.000 0.000 0.211 17 Q C 2.182 178.028 176.000 -0.257 0.000 1.013 17 Q CA 2.363 58.019 55.803 -0.245 0.000 0.869 17 Q CB -0.314 28.253 28.738 -0.284 0.000 0.953 17 Q HN 0.459 nan 8.270 nan 0.000 0.415 18 E N -0.115 119.921 120.200 -0.275 0.000 2.171 18 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 18 E C 1.810 178.176 176.600 -0.390 0.000 0.997 18 E CA 1.241 57.478 56.400 -0.271 0.000 0.810 18 E CB -0.010 29.556 29.700 -0.224 0.000 0.738 18 E HN 0.125 nan 8.360 nan 0.000 0.467 19 S N -0.980 114.351 115.700 -0.614 0.000 2.603 19 S HA 0.122 4.592 4.470 -0.000 0.000 0.220 19 S C 1.034 175.195 174.600 -0.732 0.000 0.967 19 S CA 0.518 58.210 58.200 -0.846 0.000 0.920 19 S CB 0.613 62.937 63.200 -1.460 0.000 0.773 19 S HN 0.508 nan 8.310 nan 0.000 0.529 20 G N 1.415 109.950 108.800 -0.441 0.000 2.212 20 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.255 20 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.255 20 G C -0.073 174.788 174.900 -0.066 0.000 1.062 20 G CA -0.404 44.556 45.100 -0.233 0.000 0.815 20 G HN 0.427 nan 8.290 nan 0.000 0.497 21 F N 1.355 121.211 119.950 -0.157 0.000 2.894 21 F HA 0.423 4.950 4.527 -0.000 0.000 0.310 21 F C 1.834 177.572 175.800 -0.104 0.000 1.204 21 F CA -0.689 57.242 58.000 -0.115 0.000 1.290 21 F CB 0.031 38.980 39.000 -0.084 0.000 1.317 21 F HN 0.222 nan 8.300 nan 0.000 0.545 22 S N 0.442 116.147 115.700 0.008 0.000 2.407 22 S HA -0.302 4.168 4.470 -0.000 0.000 0.244 22 S C 2.255 176.874 174.600 0.032 0.000 1.077 22 S CA 2.141 60.297 58.200 -0.074 0.000 1.159 22 S CB -0.185 62.870 63.200 -0.241 0.000 1.045 22 S HN 0.517 nan 8.310 nan 0.000 0.438 23 H N 0.720 119.851 119.070 0.102 0.000 2.256 23 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 23 H C 2.751 178.191 175.328 0.187 0.000 1.071 23 H CA 1.741 57.859 56.048 0.116 0.000 1.280 23 H CB -1.249 28.546 29.762 0.056 0.000 1.370 23 H HN 0.405 nan 8.280 nan 0.000 0.490 24 S N 0.889 116.746 115.700 0.261 0.000 2.400 24 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 24 S C 2.416 177.177 174.600 0.268 0.000 1.025 24 S CA 0.883 59.207 58.200 0.207 0.000 0.993 24 S CB -0.394 62.853 63.200 0.078 0.000 0.808 24 S HN 0.575 nan 8.310 nan 0.000 0.478 25 A N 1.263 124.228 122.820 0.242 0.000 1.883 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 25 A C 1.856 179.702 177.584 0.437 0.000 1.186 25 A CA 1.575 53.755 52.037 0.237 0.000 0.624 25 A CB -0.877 18.166 19.000 0.072 0.000 0.822 25 A HN 0.472 nan 8.150 nan 0.000 0.444 26 F N 1.076 121.160 119.950 0.223 0.000 2.014 26 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 26 F C 2.625 178.525 175.800 0.167 0.000 1.145 26 F CA 2.403 60.517 58.000 0.189 0.000 1.178 26 F CB -1.015 38.075 39.000 0.151 0.000 0.972 26 F HN 0.224 nan 8.300 nan 0.000 0.476 27 T N 1.031 115.711 114.554 0.211 0.000 2.570 27 T HA -0.338 4.012 4.350 -0.000 0.000 0.266 27 T C 1.777 176.486 174.700 0.014 0.000 1.071 27 T CA 2.158 64.293 62.100 0.058 0.000 1.172 27 T CB -1.146 67.815 68.868 0.156 0.000 0.864 27 T HN 0.361 nan 8.240 nan 0.000 0.421 28 F N 1.750 121.710 119.950 0.016 0.000 2.154 28 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 28 F C 2.394 178.131 175.800 -0.105 0.000 1.087 28 F CA 1.439 59.437 58.000 -0.002 0.000 1.274 28 F CB -0.816 38.253 39.000 0.115 0.000 1.009 28 F HN 0.217 nan 8.300 nan 0.000 0.485 29 G N 0.045 108.890 108.800 0.077 0.000 2.469 29 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.219 29 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.219 29 G C 1.709 176.383 174.900 -0.377 0.000 1.150 29 G CA 1.767 46.705 45.100 -0.270 0.000 0.763 29 G HN 0.335 nan 8.290 nan 0.000 0.561 30 I N 0.224 120.576 120.570 -0.363 0.000 2.277 30 I HA 0.046 4.216 4.170 -0.000 0.000 0.243 30 I C 2.480 178.328 176.117 -0.449 0.000 1.094 30 I CA 1.313 62.398 61.300 -0.359 0.000 1.393 30 I CB -1.084 36.709 38.000 -0.344 0.000 1.078 30 I HN 0.470 nan 8.210 nan 0.000 0.417 31 E N 1.105 121.023 120.200 -0.471 0.000 2.204 31 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 31 E C 1.903 178.043 176.600 -0.768 0.000 0.989 31 E CA 1.423 57.495 56.400 -0.545 0.000 0.824 31 E CB -0.030 29.440 29.700 -0.384 0.000 0.756 31 E HN 0.717 nan 8.360 nan 0.000 0.477 32 S N -0.580 114.617 115.700 -0.839 0.000 2.582 32 S HA 0.030 4.500 4.470 -0.000 0.000 0.234 32 S C -0.179 174.165 174.600 -0.427 0.000 0.961 32 S CA -0.452 57.327 58.200 -0.701 0.000 0.953 32 S CB -0.079 62.595 63.200 -0.877 0.000 0.800 32 S HN 0.297 nan 8.310 nan 0.000 0.471 33 H N -0.177 118.726 119.070 -0.278 0.000 2.527 33 H HA -0.136 4.420 4.556 -0.000 0.000 0.321 33 H C 1.346 176.554 175.328 -0.200 0.000 1.092 33 H CA 0.720 56.647 56.048 -0.201 0.000 1.118 33 H CB -2.411 27.267 29.762 -0.140 0.000 1.536 33 H HN 0.472 nan 8.280 nan 0.000 0.407 34 I N 0.102 120.536 120.570 -0.227 0.000 2.264 34 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 34 I C 1.962 177.984 176.117 -0.159 0.000 1.111 34 I CA 1.952 63.082 61.300 -0.284 0.000 1.382 34 I CB -0.473 37.159 38.000 -0.613 0.000 1.060 34 I HN 0.539 nan 8.210 nan 0.000 0.418 35 S N -1.033 114.598 115.700 -0.116 0.000 2.603 35 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 35 S C 1.667 176.262 174.600 -0.008 0.000 0.972 35 S CA 0.610 58.782 58.200 -0.046 0.000 0.935 35 S CB -0.153 63.022 63.200 -0.042 0.000 0.769 35 S HN 0.692 nan 8.310 nan 0.000 0.536 36 Q N 0.545 120.343 119.800 -0.004 0.000 2.392 36 Q HA 0.286 4.626 4.340 -0.000 0.000 0.219 36 Q C 0.637 176.650 176.000 0.022 0.000 0.895 36 Q CA 0.029 55.834 55.803 0.003 0.000 0.929 36 Q CB 0.454 29.183 28.738 -0.016 0.000 1.077 36 Q HN 0.275 nan 8.270 nan 0.000 0.532 37 S N 0.781 116.507 115.700 0.043 0.000 2.531 37 S HA 0.099 4.569 4.470 -0.000 0.000 0.279 37 S C 0.002 174.662 174.600 0.100 0.000 1.305 37 S CA -0.406 57.840 58.200 0.077 0.000 1.058 37 S CB 0.208 63.474 63.200 0.109 0.000 0.899 37 S HN 0.222 nan 8.310 nan 0.000 0.493 38 N N 3.961 122.702 118.700 0.070 0.000 3.178 38 N HA 0.218 4.958 4.740 -0.000 0.000 0.300 38 N C -1.152 174.380 175.510 0.037 0.000 1.242 38 N CA 0.012 53.091 53.050 0.049 0.000 1.192 38 N CB -0.361 38.142 38.487 0.025 0.000 1.463 38 N HN 0.327 nan 8.380 nan 0.000 0.539 39 I N 0.570 121.172 120.570 0.054 0.000 2.498 39 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 39 I C 0.172 176.222 176.117 -0.112 0.000 1.032 39 I CA -1.458 59.791 61.300 -0.086 0.000 1.073 39 I CB 1.410 39.259 38.000 -0.253 0.000 1.251 39 I HN 0.276 nan 8.210 nan 0.000 0.426 40 N N 3.121 121.735 118.700 -0.143 0.000 2.402 40 N HA 0.202 4.942 4.740 -0.000 0.000 0.252 40 N C 1.312 176.688 175.510 -0.223 0.000 1.118 40 N CA 0.565 53.551 53.050 -0.106 0.000 0.945 40 N CB 1.648 40.097 38.487 -0.063 0.000 1.147 40 N HN 0.925 nan 8.380 nan 0.000 0.495 41 G N 1.967 110.674 108.800 -0.155 0.000 2.418 41 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 41 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 41 G C 1.284 176.155 174.900 -0.048 0.000 1.158 41 G CA 1.488 46.489 45.100 -0.165 0.000 0.771 41 G HN 0.663 nan 8.290 nan 0.000 0.545 42 T N -0.451 114.110 114.554 0.012 0.000 3.052 42 T HA 0.065 4.415 4.350 -0.000 0.000 0.270 42 T C 1.562 176.248 174.700 -0.025 0.000 1.147 42 T CA 0.667 62.774 62.100 0.012 0.000 1.089 42 T CB -0.223 68.658 68.868 0.022 0.000 0.875 42 T HN 0.215 nan 8.240 nan 0.000 0.541 43 L N 0.768 121.948 121.223 -0.072 0.000 3.141 43 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 43 L C -0.500 176.309 176.870 -0.102 0.000 1.281 43 L CA -0.498 54.298 54.840 -0.074 0.000 1.037 43 L CB 0.686 42.704 42.059 -0.070 0.000 1.407 43 L HN 0.071 nan 8.230 nan 0.000 0.566 44 V N 1.542 121.394 119.914 -0.103 0.000 2.577 44 V HA 0.493 4.612 4.120 -0.000 0.000 0.303 44 V C -2.081 174.002 176.094 -0.017 0.000 1.042 44 V CA -1.103 61.149 62.300 -0.079 0.000 0.872 44 V CB 3.123 34.861 31.823 -0.141 0.000 0.998 44 V HN 0.095 nan 8.190 nan 0.000 0.423 45 P HA 0.479 nan 4.420 nan 0.000 0.282 45 P C -2.871 174.441 177.300 0.021 0.000 1.259 45 P CA -2.111 60.993 63.100 0.007 0.000 0.826 45 P CB 0.344 32.045 31.700 0.002 0.000 1.064 46 P HA -0.023 nan 4.420 nan 0.000 0.264 46 P C 0.397 177.707 177.300 0.017 0.000 1.173 46 P CA 1.037 64.144 63.100 0.012 0.000 0.761 46 P CB -0.262 31.438 31.700 -0.001 0.000 0.794 47 A N 2.270 125.102 122.820 0.020 0.000 2.774 47 A HA -0.256 4.064 4.320 -0.000 0.000 0.290 47 A C 1.908 179.527 177.584 0.058 0.000 1.484 47 A CA 1.341 53.402 52.037 0.040 0.000 0.863 47 A CB -2.123 16.890 19.000 0.021 0.000 0.989 47 A HN 0.651 nan 8.150 nan 0.000 0.554 48 A N -1.066 121.789 122.820 0.059 0.000 1.903 48 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 48 A C 2.047 179.661 177.584 0.050 0.000 1.191 48 A CA 2.171 54.238 52.037 0.050 0.000 0.638 48 A CB -0.431 18.602 19.000 0.056 0.000 0.823 48 A HN 1.642 nan 8.150 nan 0.000 0.451 49 L N -0.106 121.160 121.223 0.071 0.000 2.027 49 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 49 L C 2.484 179.366 176.870 0.020 0.000 1.074 49 L CA 1.837 56.696 54.840 0.031 0.000 0.745 49 L CB -0.269 41.790 42.059 0.000 0.000 0.898 49 L HN 0.301 nan 8.230 nan 0.000 0.433 50 I N -0.536 120.087 120.570 0.087 0.000 2.502 50 I HA -0.228 3.942 4.170 -0.000 0.000 0.258 50 I C 2.328 178.470 176.117 0.041 0.000 1.172 50 I CA 1.376 62.730 61.300 0.092 0.000 1.430 50 I CB -1.987 36.101 38.000 0.147 0.000 1.086 50 I HN 0.676 nan 8.210 nan 0.000 0.440 51 S N -1.382 114.336 115.700 0.031 0.000 2.613 51 S HA 0.071 4.540 4.470 -0.000 0.000 0.235 51 S C 1.970 176.576 174.600 0.011 0.000 1.073 51 S CA 0.566 58.779 58.200 0.020 0.000 0.899 51 S CB -0.291 62.921 63.200 0.021 0.000 0.818 51 S HN 0.414 nan 8.310 nan 0.000 0.484 52 I N 2.440 123.013 120.570 0.006 0.000 2.194 52 I HA -0.131 4.039 4.170 -0.000 0.000 0.246 52 I C 2.426 178.538 176.117 -0.008 0.000 1.093 52 I CA 1.010 62.308 61.300 -0.004 0.000 1.355 52 I CB -1.496 36.498 38.000 -0.010 0.000 1.046 52 I HN 0.302 nan 8.210 nan 0.000 0.413 53 L N -0.160 121.056 121.223 -0.011 0.000 1.989 53 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 53 L C 2.579 179.451 176.870 0.003 0.000 1.071 53 L CA 2.160 56.992 54.840 -0.013 0.000 0.749 53 L CB -1.617 40.426 42.059 -0.027 0.000 0.890 53 L HN 0.365 nan 8.230 nan 0.000 0.431 54 Q N -0.146 119.660 119.800 0.010 0.000 2.133 54 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 54 Q C 2.155 178.171 176.000 0.027 0.000 0.991 54 Q CA 2.027 57.841 55.803 0.018 0.000 0.867 54 Q CB -0.058 28.691 28.738 0.018 0.000 0.911 54 Q HN 0.399 nan 8.270 nan 0.000 0.417 55 K N -1.514 118.902 120.400 0.026 0.000 2.305 55 K HA 0.060 4.380 4.320 -0.000 0.000 0.199 55 K C 1.879 178.514 176.600 0.060 0.000 1.047 55 K CA 0.588 56.901 56.287 0.043 0.000 0.976 55 K CB -0.051 32.468 32.500 0.032 0.000 0.765 55 K HN 0.375 nan 8.250 nan 0.000 0.474 56 G N 1.279 110.096 108.800 0.029 0.000 2.418 56 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 56 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 56 G C 1.320 176.271 174.900 0.086 0.000 1.158 56 G CA 0.569 45.685 45.100 0.026 0.000 0.771 56 G HN 0.054 nan 8.290 nan 0.000 0.545 57 L N 0.006 121.267 121.223 0.064 0.000 2.109 57 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 57 L C 2.930 179.845 176.870 0.074 0.000 1.086 57 L CA 1.434 56.312 54.840 0.063 0.000 0.760 57 L CB -0.649 41.432 42.059 0.037 0.000 0.910 57 L HN 0.242 nan 8.230 nan 0.000 0.437 58 Q N -2.358 117.490 119.800 0.079 0.000 2.172 58 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 58 Q C 2.071 178.126 176.000 0.091 0.000 0.964 58 Q CA 1.195 57.039 55.803 0.069 0.000 0.855 58 Q CB -0.203 28.570 28.738 0.057 0.000 0.918 58 Q HN 0.488 nan 8.270 nan 0.000 0.444 59 Y N 0.237 120.538 120.300 0.001 0.000 2.193 59 Y HA -0.297 4.253 4.550 -0.000 0.000 0.285 59 Y C 1.834 177.735 175.900 0.001 0.000 1.166 59 Y CA 1.345 59.446 58.100 0.001 0.000 1.181 59 Y CB -0.072 38.389 38.460 0.001 0.000 0.976 59 Y HN -0.107 nan 8.280 nan 0.000 0.520 60 V N 0.301 120.290 119.914 0.124 0.000 2.270 60 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 60 V C 1.994 178.073 176.094 -0.025 0.000 1.043 60 V CA 2.385 64.713 62.300 0.046 0.000 1.014 60 V CB -0.625 31.245 31.823 0.078 0.000 0.645 60 V HN 0.356 nan 8.190 nan 0.000 0.447 61 E N 0.292 120.488 120.200 -0.008 0.000 2.338 61 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 61 E C 2.138 178.713 176.600 -0.042 0.000 1.007 61 E CA 1.000 57.389 56.400 -0.018 0.000 0.849 61 E CB -0.299 29.400 29.700 -0.002 0.000 0.774 61 E HN 0.604 nan 8.360 nan 0.000 0.506 62 A N 1.073 123.851 122.820 -0.070 0.000 1.968 62 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 62 A C 1.803 179.307 177.584 -0.132 0.000 1.169 62 A CA 1.017 52.995 52.037 -0.099 0.000 0.638 62 A CB -0.141 18.785 19.000 -0.123 0.000 0.812 62 A HN 0.119 nan 8.150 nan 0.000 0.446 63 E N -0.605 119.492 120.200 -0.172 0.000 2.358 63 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 63 E C 1.744 178.294 176.600 -0.083 0.000 1.010 63 E CA 0.943 57.250 56.400 -0.155 0.000 0.856 63 E CB -0.114 29.474 29.700 -0.187 0.000 0.795 63 E HN 0.548 nan 8.360 nan 0.000 0.504 64 I N 0.243 120.776 120.570 -0.062 0.000 2.339 64 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 64 I C 2.670 178.766 176.117 -0.034 0.000 1.096 64 I CA 1.217 62.495 61.300 -0.038 0.000 1.408 64 I CB -0.983 37.003 38.000 -0.024 0.000 1.092 64 I HN 0.310 nan 8.210 nan 0.000 0.423 65 S N 1.657 117.335 115.700 -0.037 0.000 2.447 65 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 65 S C 2.028 176.609 174.600 -0.032 0.000 1.006 65 S CA 1.343 59.525 58.200 -0.030 0.000 0.957 65 S CB -0.968 62.216 63.200 -0.027 0.000 0.773 65 S HN 0.792 nan 8.310 nan 0.000 0.507 66 I N -1.513 119.032 120.570 -0.042 0.000 3.603 66 I HA 0.444 4.614 4.170 -0.000 0.000 0.297 66 I C 0.473 176.570 176.117 -0.034 0.000 1.269 66 I CA -0.540 60.736 61.300 -0.039 0.000 1.361 66 I CB -1.993 35.977 38.000 -0.050 0.000 1.063 66 I HN 0.344 nan 8.210 nan 0.000 0.448 67 N N 0.000 118.679 118.700 -0.034 0.000 1.763 67 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 67 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 67 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667