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 3ej7_1_F DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIHGE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.410 177.300 0.183 0.000 1.155 1 P CA 0.000 63.158 63.100 0.097 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 F N 1.393 121.342 119.950 -0.002 0.000 2.539 2 F HA 0.600 5.127 4.527 0.001 0.000 0.328 2 F C -1.466 174.330 175.800 -0.006 0.000 1.148 2 F CA -1.411 56.586 58.000 -0.005 0.000 0.940 2 F CB 0.751 39.750 39.000 -0.002 0.000 1.194 2 F HN 0.114 nan 8.300 nan 0.000 0.438 3 I N 5.072 125.506 120.570 -0.227 0.000 2.339 3 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 3 I C -0.363 175.385 176.117 -0.616 0.000 0.994 3 I CA -0.305 60.766 61.300 -0.382 0.000 1.191 3 I CB 1.573 39.488 38.000 -0.142 0.000 1.343 3 I HN 0.569 nan 8.210 nan 0.000 0.458 4 E N 5.660 125.430 120.200 -0.716 0.000 2.158 4 E HA 0.543 4.892 4.350 -0.001 0.000 0.271 4 E C -1.595 174.788 176.600 -0.363 0.000 0.911 4 E CA -0.563 55.494 56.400 -0.571 0.000 0.767 4 E CB 1.199 30.539 29.700 -0.600 0.000 1.120 4 E HN 0.662 nan 8.360 nan 0.000 0.405 5 C N 4.962 124.068 119.300 -0.323 0.000 2.301 5 C HA 0.416 4.875 4.460 -0.001 0.000 0.323 5 C C -0.668 174.169 174.990 -0.254 0.000 1.265 5 C CA -0.819 58.075 59.018 -0.206 0.000 1.503 5 C CB 0.077 27.751 27.740 -0.110 0.000 2.195 5 C HN 0.689 nan 8.230 nan 0.000 0.477 6 H N 4.359 123.456 119.070 0.045 0.000 2.541 6 H HA 0.603 5.157 4.556 -0.002 0.000 0.316 6 H C -0.083 175.318 175.328 0.122 0.000 1.043 6 H CA 0.146 56.283 56.048 0.148 0.000 1.232 6 H CB 1.236 31.088 29.762 0.150 0.000 1.406 6 H HN 0.749 nan 8.280 nan 0.000 0.469 7 I N -0.726 119.973 120.570 0.216 0.000 3.145 7 I HA 0.773 4.942 4.170 -0.001 0.000 0.313 7 I C -0.130 176.062 176.117 0.125 0.000 1.122 7 I CA -1.509 59.864 61.300 0.123 0.000 0.987 7 I CB 1.890 39.918 38.000 0.047 0.000 1.236 7 I HN 0.400 nan 8.210 nan 0.000 0.453 8 A N 1.807 124.668 122.820 0.069 0.000 2.407 8 A HA 0.394 4.714 4.320 -0.001 0.000 0.248 8 A C 0.459 178.050 177.584 0.012 0.000 1.082 8 A CA 0.126 52.187 52.037 0.039 0.000 0.785 8 A CB 0.181 19.186 19.000 0.007 0.000 1.020 8 A HN 0.847 nan 8.150 nan 0.000 0.489 9 T N 0.277 114.830 114.554 -0.003 0.000 2.906 9 T HA 0.423 4.772 4.350 -0.001 0.000 0.320 9 T C 1.335 176.029 174.700 -0.009 0.000 1.088 9 T CA 1.519 63.609 62.100 -0.016 0.000 1.120 9 T CB 0.277 69.133 68.868 -0.020 0.000 1.000 9 T HN 2.113 nan 8.240 nan 0.000 0.550 10 G N 2.714 111.509 108.800 -0.008 0.000 2.738 10 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.195 10 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.195 10 G C -0.012 174.887 174.900 -0.002 0.000 1.001 10 G CA -0.299 44.799 45.100 -0.003 0.000 0.759 10 G HN 0.758 nan 8.290 nan 0.000 0.494 11 L N 2.884 124.104 121.223 -0.005 0.000 2.371 11 L HA 0.529 4.868 4.340 -0.001 0.000 0.272 11 L C 1.484 178.350 176.870 -0.006 0.000 1.124 11 L CA -0.107 54.730 54.840 -0.005 0.000 0.816 11 L CB 1.315 43.370 42.059 -0.006 0.000 1.129 11 L HN 0.426 nan 8.230 nan 0.000 0.448 12 S N 1.399 117.097 115.700 -0.004 0.000 2.584 12 S HA 0.088 4.557 4.470 -0.001 0.000 0.270 12 S C 1.122 175.718 174.600 -0.007 0.000 1.346 12 S CA -0.859 57.339 58.200 -0.005 0.000 1.018 12 S CB 1.401 64.600 63.200 -0.003 0.000 0.899 12 S HN 0.361 nan 8.310 nan 0.000 0.542 13 V N 2.301 122.211 119.914 -0.007 0.000 2.332 13 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 13 V C 2.945 179.036 176.094 -0.006 0.000 1.055 13 V CA 2.393 64.688 62.300 -0.007 0.000 1.038 13 V CB -1.739 30.080 31.823 -0.007 0.000 0.651 13 V HN 1.039 nan 8.190 nan 0.000 0.450 14 A N 0.021 122.838 122.820 -0.004 0.000 1.908 14 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 14 A C 2.297 179.879 177.584 -0.004 0.000 1.181 14 A CA 2.347 54.382 52.037 -0.003 0.000 0.627 14 A CB -0.532 18.467 19.000 -0.003 0.000 0.818 14 A HN 0.480 nan 8.150 nan 0.000 0.445 15 R N -0.051 120.447 120.500 -0.004 0.000 2.090 15 R HA -0.014 4.326 4.340 -0.001 0.000 0.228 15 R C 2.040 178.337 176.300 -0.005 0.000 1.110 15 R CA 1.849 57.947 56.100 -0.004 0.000 0.973 15 R CB -0.315 29.983 30.300 -0.003 0.000 0.869 15 R HN 0.543 nan 8.270 nan 0.000 0.440 16 K N -0.159 120.236 120.400 -0.007 0.000 2.097 16 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 16 K C 2.173 178.768 176.600 -0.008 0.000 1.049 16 K CA 1.735 58.016 56.287 -0.009 0.000 0.933 16 K CB -0.005 32.487 32.500 -0.013 0.000 0.717 16 K HN 0.333 nan 8.250 nan 0.000 0.442 17 Q N 0.209 120.005 119.800 -0.006 0.000 2.119 17 Q HA -0.211 4.128 4.340 -0.001 0.000 0.201 17 Q C 2.152 178.150 176.000 -0.003 0.000 0.972 17 Q CA 1.241 57.041 55.803 -0.004 0.000 0.847 17 Q CB -0.006 28.730 28.738 -0.003 0.000 0.903 17 Q HN 0.171 nan 8.270 nan 0.000 0.433 18 Q N 0.823 120.621 119.800 -0.003 0.000 2.119 18 Q HA -0.142 4.198 4.340 -0.001 0.000 0.201 18 Q C 1.823 177.821 176.000 -0.003 0.000 0.972 18 Q CA 0.896 56.698 55.803 -0.002 0.000 0.847 18 Q CB -0.251 28.485 28.738 -0.002 0.000 0.903 18 Q HN 0.306 nan 8.270 nan 0.000 0.433 19 L N 0.052 121.272 121.223 -0.005 0.000 2.012 19 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 19 L C 1.982 178.848 176.870 -0.007 0.000 1.073 19 L CA 1.781 56.617 54.840 -0.006 0.000 0.748 19 L CB -0.711 41.343 42.059 -0.009 0.000 0.891 19 L HN 0.385 nan 8.230 nan 0.000 0.431 20 I N -0.891 119.676 120.570 -0.005 0.000 2.226 20 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 20 I C 2.660 178.777 176.117 0.001 0.000 1.100 20 I CA 1.208 62.507 61.300 -0.002 0.000 1.374 20 I CB -0.355 37.646 38.000 0.001 0.000 1.057 20 I HN 0.267 nan 8.210 nan 0.000 0.413 21 R N 0.588 121.089 120.500 0.001 0.000 2.091 21 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 21 R C 1.919 178.219 176.300 0.001 0.000 1.136 21 R CA 1.705 57.806 56.100 0.002 0.000 0.959 21 R CB -0.380 29.920 30.300 0.001 0.000 0.856 21 R HN 0.381 nan 8.270 nan 0.000 0.437 22 D N 0.038 120.437 120.400 -0.001 0.000 2.144 22 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 22 D C 1.977 178.275 176.300 -0.003 0.000 0.978 22 D CA 0.918 54.917 54.000 -0.002 0.000 0.833 22 D CB -0.132 40.667 40.800 -0.003 0.000 0.961 22 D HN 0.004 nan 8.370 nan 0.000 0.470 23 V N 1.274 121.185 119.914 -0.005 0.000 2.343 23 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 23 V C 2.514 178.607 176.094 -0.001 0.000 1.051 23 V CA 1.088 63.384 62.300 -0.007 0.000 1.036 23 V CB -0.338 31.477 31.823 -0.013 0.000 0.654 23 V HN 0.171 nan 8.190 nan 0.000 0.451 24 I N 0.275 120.847 120.570 0.004 0.000 2.179 24 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 24 I C 2.347 178.467 176.117 0.006 0.000 1.088 24 I CA 2.121 63.426 61.300 0.008 0.000 1.357 24 I CB -0.447 37.559 38.000 0.011 0.000 1.051 24 I HN 0.367 nan 8.210 nan 0.000 0.409 25 D N 0.597 120.999 120.400 0.003 0.000 2.084 25 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 25 D C 2.214 178.515 176.300 0.001 0.000 0.990 25 D CA 1.245 55.247 54.000 0.002 0.000 0.826 25 D CB 0.017 40.818 40.800 0.001 0.000 0.971 25 D HN 0.038 nan 8.370 nan 0.000 0.453 26 V N 0.056 119.970 119.914 -0.000 0.000 2.324 26 V HA -0.278 3.841 4.120 -0.001 0.000 0.250 26 V C 2.489 178.582 176.094 -0.001 0.000 1.060 26 V CA 2.184 64.483 62.300 -0.002 0.000 1.042 26 V CB -0.793 31.028 31.823 -0.004 0.000 0.650 26 V HN 0.341 nan 8.190 nan 0.000 0.450 27 T N -0.169 114.385 114.554 0.000 0.000 2.701 27 T HA -0.193 4.156 4.350 -0.001 0.000 0.263 27 T C 1.935 176.638 174.700 0.005 0.000 1.040 27 T CA 1.616 63.717 62.100 0.002 0.000 1.147 27 T CB -0.505 68.366 68.868 0.005 0.000 0.865 27 T HN 0.572 nan 8.240 nan 0.000 0.426 28 N N 1.173 119.877 118.700 0.006 0.000 2.094 28 N HA -0.176 4.563 4.740 -0.001 0.000 0.191 28 N C 1.687 177.200 175.510 0.004 0.000 1.023 28 N CA 1.286 54.340 53.050 0.006 0.000 0.857 28 N CB -0.052 38.439 38.487 0.006 0.000 1.013 28 N HN 0.374 nan 8.380 nan 0.000 0.426 29 K N 0.011 120.413 120.400 0.003 0.000 2.288 29 K HA -0.021 4.299 4.320 -0.001 0.000 0.201 29 K C 2.159 178.760 176.600 0.002 0.000 1.048 29 K CA 1.311 57.600 56.287 0.002 0.000 0.956 29 K CB 0.104 32.605 32.500 0.001 0.000 0.746 29 K HN 0.341 nan 8.250 nan 0.000 0.461 30 S N -0.235 115.466 115.700 0.002 0.000 2.468 30 S HA 0.054 4.523 4.470 -0.001 0.000 0.226 30 S C 1.650 176.251 174.600 0.002 0.000 1.051 30 S CA 0.145 58.345 58.200 0.001 0.000 0.943 30 S CB 0.106 63.306 63.200 -0.000 0.000 0.810 30 S HN 0.042 nan 8.310 nan 0.000 0.509 31 I N 1.249 121.821 120.570 0.003 0.000 4.181 31 I HA 0.428 4.597 4.170 -0.001 0.000 0.331 31 I C 1.667 177.788 176.117 0.006 0.000 1.312 31 I CA 0.678 61.981 61.300 0.005 0.000 1.146 31 I CB 0.635 38.639 38.000 0.005 0.000 1.074 31 I HN 0.539 nan 8.210 nan 0.000 0.402 32 G N 0.056 108.860 108.800 0.006 0.000 2.176 32 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.253 32 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.253 32 G C 0.565 175.470 174.900 0.007 0.000 0.979 32 G CA 0.350 45.453 45.100 0.006 0.000 0.641 32 G HN 0.303 nan 8.290 nan 0.000 0.530 33 S N 0.962 116.668 115.700 0.009 0.000 2.549 33 S HA 0.366 4.835 4.470 -0.001 0.000 0.283 33 S C 0.320 174.927 174.600 0.011 0.000 1.320 33 S CA 0.024 58.231 58.200 0.012 0.000 1.058 33 S CB 1.264 64.474 63.200 0.017 0.000 0.882 33 S HN 0.467 nan 8.310 nan 0.000 0.498 34 D N 3.254 123.660 120.400 0.010 0.000 2.472 34 D HA 0.056 4.695 4.640 -0.001 0.000 0.248 34 D C -1.500 174.806 176.300 0.011 0.000 1.174 34 D CA -1.694 52.312 54.000 0.009 0.000 0.883 34 D CB 0.832 41.636 40.800 0.007 0.000 1.149 34 D HN 0.109 nan 8.370 nan 0.000 0.488 35 P HA -0.180 nan 4.420 nan 0.000 0.217 35 P C 0.978 178.285 177.300 0.012 0.000 1.148 35 P CA 1.369 64.476 63.100 0.011 0.000 0.834 35 P CB 0.158 31.863 31.700 0.008 0.000 0.783 36 K N -0.450 119.955 120.400 0.009 0.000 2.280 36 K HA -0.087 4.232 4.320 -0.001 0.000 0.202 36 K C 1.692 178.297 176.600 0.008 0.000 1.047 36 K CA 1.179 57.470 56.287 0.007 0.000 0.942 36 K CB -0.426 32.077 32.500 0.004 0.000 0.739 36 K HN 0.357 nan 8.250 nan 0.000 0.457 37 I N -2.227 118.350 120.570 0.012 0.000 3.941 37 I HA 0.231 4.400 4.170 -0.001 0.000 0.335 37 I C -0.066 176.069 176.117 0.030 0.000 1.402 37 I CA -0.393 60.916 61.300 0.016 0.000 1.112 37 I CB 0.365 38.373 38.000 0.014 0.000 1.043 37 I HN -0.177 nan 8.210 nan 0.000 0.395 38 I N 3.385 123.974 120.570 0.033 0.000 2.312 38 I HA 0.261 4.431 4.170 -0.001 0.000 0.291 38 I C -0.417 175.739 176.117 0.067 0.000 1.031 38 I CA -0.092 61.238 61.300 0.050 0.000 1.293 38 I CB 0.326 38.348 38.000 0.037 0.000 1.403 38 I HN 0.246 nan 8.210 nan 0.000 0.484 39 N N 6.590 125.360 118.700 0.117 0.000 2.400 39 N HA 0.508 5.247 4.740 -0.001 0.000 0.288 39 N C -0.934 174.738 175.510 0.269 0.000 1.024 39 N CA -0.423 52.716 53.050 0.149 0.000 0.894 39 N CB 2.947 41.483 38.487 0.081 0.000 1.173 39 N HN 0.185 nan 8.380 nan 0.000 0.487 40 V N 2.343 122.373 119.914 0.193 0.000 2.656 40 V HA 0.450 4.569 4.120 -0.001 0.000 0.307 40 V C -0.575 175.628 176.094 0.182 0.000 1.051 40 V CA -0.850 61.545 62.300 0.158 0.000 0.893 40 V CB 2.086 33.943 31.823 0.056 0.000 0.999 40 V HN 0.464 nan 8.190 nan 0.000 0.426 41 L N 5.226 126.561 121.223 0.187 0.000 2.385 41 L HA 0.689 5.028 4.340 -0.001 0.000 0.273 41 L C -1.128 175.731 176.870 -0.020 0.000 0.990 41 L CA -0.257 54.663 54.840 0.133 0.000 0.821 41 L CB 1.627 43.865 42.059 0.299 0.000 1.279 41 L HN 0.684 nan 8.230 nan 0.000 0.412 42 L N 5.956 127.159 121.223 -0.033 0.000 2.287 42 L HA 0.741 5.080 4.340 -0.001 0.000 0.287 42 L C -1.292 175.522 176.870 -0.093 0.000 1.022 42 L CA -0.610 54.186 54.840 -0.074 0.000 0.814 42 L CB 1.595 43.627 42.059 -0.046 0.000 1.217 42 L HN 0.508 nan 8.230 nan 0.000 0.420 43 V N 4.225 124.053 119.914 -0.144 0.000 2.444 43 V HA 0.416 4.535 4.120 -0.001 0.000 0.294 43 V C -0.446 175.495 176.094 -0.256 0.000 1.022 43 V CA -0.751 61.444 62.300 -0.176 0.000 0.850 43 V CB 1.678 33.440 31.823 -0.101 0.000 0.992 43 V HN 0.723 nan 8.190 nan 0.000 0.426 44 E N 4.123 124.127 120.200 -0.327 0.000 2.204 44 E HA 0.599 4.949 4.350 -0.001 0.000 0.276 44 E C -1.078 175.239 176.600 -0.473 0.000 0.974 44 E CA -0.721 55.515 56.400 -0.273 0.000 0.815 44 E CB 1.587 31.210 29.700 -0.127 0.000 1.119 44 E HN 0.686 nan 8.360 nan 0.000 0.393 45 H N 0.061 119.141 119.070 0.017 0.000 2.821 45 H HA 0.403 4.958 4.556 -0.001 0.000 0.373 45 H C -0.557 174.752 175.328 -0.031 0.000 1.165 45 H CA -0.997 55.052 56.048 0.002 0.000 1.154 45 H CB 1.794 31.560 29.762 0.006 0.000 1.765 45 H HN 0.639 nan 8.280 nan 0.000 0.549 46 A N 1.511 124.380 122.820 0.083 0.000 2.498 46 A HA 0.012 4.332 4.320 -0.001 0.000 0.239 46 A C 1.397 178.938 177.584 -0.072 0.000 1.068 46 A CA -0.206 51.826 52.037 -0.008 0.000 0.766 46 A CB 0.322 19.318 19.000 -0.007 0.000 1.003 46 A HN 0.770 nan 8.150 nan 0.000 0.497 47 E N 2.034 122.099 120.200 -0.225 0.000 2.058 47 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 47 E C 2.284 178.662 176.600 -0.369 0.000 0.997 47 E CA 1.586 57.723 56.400 -0.439 0.000 0.801 47 E CB -0.508 28.585 29.700 -1.012 0.000 0.746 47 E HN 0.852 nan 8.360 nan 0.000 0.450 48 A N 1.760 124.411 122.820 -0.282 0.000 2.032 48 A HA -0.210 4.109 4.320 -0.001 0.000 0.221 48 A C 1.683 179.259 177.584 -0.014 0.000 1.165 48 A CA 1.568 53.596 52.037 -0.016 0.000 0.645 48 A CB -0.422 18.611 19.000 0.056 0.000 0.807 48 A HN 0.122 nan 8.150 nan 0.000 0.453 49 N N -1.100 117.575 118.700 -0.042 0.000 2.398 49 N HA 0.204 4.943 4.740 -0.001 0.000 0.188 49 N C -0.194 175.256 175.510 -0.099 0.000 1.122 49 N CA 0.409 53.430 53.050 -0.049 0.000 0.866 49 N CB 0.076 38.549 38.487 -0.024 0.000 0.970 49 N HN 0.530 nan 8.380 nan 0.000 0.462 50 M N -0.665 118.884 119.600 -0.086 0.000 2.321 50 M HA 0.289 4.768 4.480 -0.001 0.000 0.315 50 M C -0.489 175.784 176.300 -0.046 0.000 1.052 50 M CA -0.516 54.726 55.300 -0.097 0.000 0.936 50 M CB 2.493 35.039 32.600 -0.091 0.000 1.639 50 M HN -0.261 nan 8.290 nan 0.000 0.433 51 S N 3.986 119.657 115.700 -0.048 0.000 2.640 51 S HA 0.590 5.059 4.470 -0.001 0.000 0.320 51 S C -0.872 173.714 174.600 -0.024 0.000 1.097 51 S CA -0.732 57.456 58.200 -0.020 0.000 1.092 51 S CB 0.519 63.709 63.200 -0.018 0.000 0.988 51 S HN 0.587 nan 8.310 nan 0.000 0.470 52 I N 3.865 124.430 120.570 -0.009 0.000 2.353 52 I HA 0.340 4.509 4.170 -0.001 0.000 0.293 52 I C 0.916 177.031 176.117 -0.003 0.000 0.992 52 I CA 0.146 61.441 61.300 -0.008 0.000 1.268 52 I CB 0.954 38.953 38.000 -0.001 0.000 1.387 52 I HN 0.892 nan 8.210 nan 0.000 0.478 53 S N 4.522 120.218 115.700 -0.007 0.000 3.635 53 S HA -0.200 4.269 4.470 -0.001 0.000 0.328 53 S C 1.162 175.760 174.600 -0.004 0.000 1.135 53 S CA 0.980 59.177 58.200 -0.005 0.000 0.942 53 S CB -1.369 61.830 63.200 -0.001 0.000 0.930 53 S HN 1.375 nan 8.310 nan 0.000 0.512 54 G N -0.513 108.284 108.800 -0.006 0.000 2.148 54 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 54 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 54 G C -0.089 174.810 174.900 -0.001 0.000 0.981 54 G CA 0.561 45.658 45.100 -0.005 0.000 0.670 54 G HN 0.687 nan 8.290 nan 0.000 0.528 55 R N -0.528 119.975 120.500 0.004 0.000 2.404 55 R HA 0.706 5.045 4.340 -0.001 0.000 0.291 55 R C 0.319 176.632 176.300 0.021 0.000 1.025 55 R CA -0.401 55.706 56.100 0.012 0.000 0.991 55 R CB 0.745 31.056 30.300 0.018 0.000 1.053 55 R HN 0.267 nan 8.270 nan 0.000 0.479 56 I N 2.058 122.641 120.570 0.022 0.000 2.354 56 I HA 0.170 4.339 4.170 -0.001 0.000 0.292 56 I C -0.033 176.118 176.117 0.056 0.000 0.989 56 I CA -0.850 60.473 61.300 0.038 0.000 1.188 56 I CB 1.328 39.341 38.000 0.021 0.000 1.342 56 I HN 0.549 nan 8.210 nan 0.000 0.457 57 H N 5.611 124.678 119.070 -0.005 0.000 3.125 57 H HA 0.305 4.860 4.556 -0.002 0.000 0.310 57 H C 0.875 176.203 175.328 0.000 0.000 0.980 57 H CA 1.579 57.626 56.048 -0.001 0.000 1.422 57 H CB 0.126 29.889 29.762 0.002 0.000 1.432 57 H HN 0.813 nan 8.280 nan 0.000 0.577 58 G N 3.283 111.775 108.800 -0.513 0.000 2.536 58 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.277 58 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.277 58 G C -0.059 174.763 174.900 -0.130 0.000 1.155 58 G CA 0.562 45.493 45.100 -0.283 0.000 0.960 58 G HN 0.893 nan 8.290 nan 0.000 0.544 59 E N 0.000 120.155 120.200 -0.075 0.000 0.000 59 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 59 E CA 0.000 56.377 56.400 -0.038 0.000 0.000 59 E CB 0.000 29.679 29.700 -0.035 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000