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 1twg_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.337 55.300 0.063 0.000 0.988 1 M CB 0.000 32.700 32.600 0.166 0.000 1.302 2 I N 1.120 121.763 120.570 0.122 0.000 2.913 2 I HA 0.424 4.594 4.170 -0.000 0.000 0.302 2 I C -0.477 175.661 176.117 0.035 0.000 1.246 2 I CA -1.096 60.249 61.300 0.074 0.000 1.010 2 I CB 2.323 40.324 38.000 0.001 0.000 1.259 2 I HN -0.027 nan 8.210 nan 0.000 0.434 3 V N 3.823 123.477 119.914 -0.433 0.000 2.720 3 V HA 0.098 4.218 4.120 -0.000 0.000 0.307 3 V C -2.185 173.815 176.094 -0.157 0.000 1.071 3 V CA -0.921 61.120 62.300 -0.432 0.000 1.199 3 V CB -0.685 30.890 31.823 -0.413 0.000 0.900 3 V HN 0.564 nan 8.190 nan 0.000 0.494 4 P HA 0.239 nan 4.420 nan 0.000 0.275 4 P C 0.919 178.120 177.300 -0.166 0.000 1.228 4 P CA -0.326 62.682 63.100 -0.153 0.000 0.786 4 P CB 0.953 32.445 31.700 -0.346 0.000 0.927 5 V N 1.621 121.462 119.914 -0.123 0.000 2.307 5 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 5 V C 1.159 177.189 176.094 -0.107 0.000 1.045 5 V CA 1.740 63.985 62.300 -0.091 0.000 1.024 5 V CB -0.619 31.176 31.823 -0.046 0.000 0.651 5 V HN 0.538 nan 8.190 nan 0.000 0.449 6 R N -1.359 119.055 120.500 -0.143 0.000 2.832 6 R HA 0.396 4.736 4.340 -0.000 0.000 0.271 6 R C -0.606 175.528 176.300 -0.276 0.000 0.996 6 R CA -0.885 55.123 56.100 -0.153 0.000 0.977 6 R CB 0.751 30.993 30.300 -0.097 0.000 1.168 6 R HN 0.246 nan 8.270 nan 0.000 0.482 7 C N 2.491 121.668 119.300 -0.205 0.000 2.334 7 C HA -0.044 4.416 4.460 -0.000 0.000 0.395 7 C C 1.986 176.881 174.990 -0.158 0.000 1.507 7 C CA 0.063 58.964 59.018 -0.194 0.000 1.494 7 C CB -1.389 26.310 27.740 -0.068 0.000 2.509 7 C HN 0.763 nan 8.230 nan 0.000 0.599 8 F N 2.643 122.589 119.950 -0.007 0.000 2.154 8 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 8 F C 2.413 178.208 175.800 -0.009 0.000 1.087 8 F CA 1.930 59.926 58.000 -0.007 0.000 1.274 8 F CB -0.140 38.858 39.000 -0.004 0.000 1.009 8 F HN 0.665 nan 8.300 nan 0.000 0.485 9 S N -1.362 114.437 115.700 0.165 0.000 2.475 9 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 9 S C 1.728 176.352 174.600 0.040 0.000 1.042 9 S CA 0.603 58.860 58.200 0.096 0.000 0.935 9 S CB -0.317 62.923 63.200 0.067 0.000 0.801 9 S HN 0.610 nan 8.310 nan 0.000 0.509 10 C N 0.536 119.842 119.300 0.011 0.000 2.912 10 C HA 0.713 5.173 4.460 -0.000 0.000 0.274 10 C C 2.093 177.077 174.990 -0.011 0.000 1.248 10 C CA -0.091 58.918 59.018 -0.014 0.000 1.694 10 C CB -0.568 27.148 27.740 -0.040 0.000 2.024 10 C HN 0.596 nan 8.230 nan 0.000 0.605 11 G N 1.206 110.002 108.800 -0.007 0.000 2.267 11 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.257 11 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.257 11 G C 0.241 175.122 174.900 -0.031 0.000 0.998 11 G CA 0.553 45.645 45.100 -0.015 0.000 0.620 11 G HN 0.845 nan 8.290 nan 0.000 0.529 12 K N 1.058 121.435 120.400 -0.039 0.000 2.524 12 K HA 0.347 4.667 4.320 -0.000 0.000 0.279 12 K C 0.809 177.379 176.600 -0.050 0.000 0.993 12 K CA -0.177 56.086 56.287 -0.040 0.000 1.030 12 K CB 0.422 32.896 32.500 -0.043 0.000 0.891 12 K HN 0.079 nan 8.250 nan 0.000 0.488 13 V N 4.940 124.830 119.914 -0.039 0.000 2.655 13 V HA -0.039 4.081 4.120 -0.000 0.000 0.300 13 V C 0.818 176.884 176.094 -0.047 0.000 1.044 13 V CA 0.330 62.605 62.300 -0.042 0.000 1.095 13 V CB 1.446 33.253 31.823 -0.026 0.000 0.952 13 V HN 0.762 nan 8.190 nan 0.000 0.485 14 V N 3.713 123.590 119.914 -0.062 0.000 3.392 14 V HA 0.217 4.337 4.120 -0.000 0.000 0.285 14 V C 1.754 177.820 176.094 -0.047 0.000 1.582 14 V CA 0.887 63.149 62.300 -0.063 0.000 1.034 14 V CB 0.782 32.544 31.823 -0.101 0.000 0.846 14 V HN 0.956 nan 8.190 nan 0.000 0.431 15 G N 0.627 109.396 108.800 -0.051 0.000 2.534 15 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 15 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 15 G C 1.005 175.909 174.900 0.008 0.000 1.128 15 G CA 1.054 46.131 45.100 -0.038 0.000 0.784 15 G HN 0.659 nan 8.290 nan 0.000 0.542 16 D N 0.120 120.529 120.400 0.015 0.000 2.328 16 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 16 D C 1.470 177.808 176.300 0.063 0.000 1.072 16 D CA 0.109 54.130 54.000 0.035 0.000 0.850 16 D CB -0.099 40.712 40.800 0.018 0.000 0.922 16 D HN 0.284 nan 8.370 nan 0.000 0.516 17 K N -0.469 119.983 120.400 0.087 0.000 2.358 17 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 17 K C 1.245 177.984 176.600 0.230 0.000 1.030 17 K CA -0.537 55.817 56.287 0.112 0.000 1.097 17 K CB 0.343 32.886 32.500 0.072 0.000 0.862 17 K HN 0.198 nan 8.250 nan 0.000 0.534 18 W N 2.584 123.875 121.300 -0.015 0.000 2.476 18 W HA -0.044 4.616 4.660 -0.000 0.000 0.281 18 W C 1.021 177.567 176.519 0.045 0.000 1.230 18 W CA 0.962 58.311 57.345 0.006 0.000 1.287 18 W CB 0.344 29.761 29.460 -0.071 0.000 1.108 18 W HN 0.108 nan 8.180 nan 0.000 0.567 19 E N 0.528 120.771 120.200 0.073 0.000 2.051 19 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 19 E C 2.205 178.732 176.600 -0.122 0.000 0.991 19 E CA 2.183 58.536 56.400 -0.079 0.000 0.799 19 E CB -0.348 29.361 29.700 0.014 0.000 0.748 19 E HN 0.084 nan 8.360 nan 0.000 0.449 20 S N 0.087 115.767 115.700 -0.034 0.000 2.469 20 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 20 S C 1.569 176.130 174.600 -0.065 0.000 0.998 20 S CA 0.924 59.102 58.200 -0.036 0.000 0.957 20 S CB -0.213 62.996 63.200 0.015 0.000 0.764 20 S HN 0.375 nan 8.310 nan 0.000 0.514 21 Y N 1.174 121.352 120.300 -0.204 0.000 2.343 21 Y HA 0.292 4.842 4.550 -0.000 0.000 0.294 21 Y C 1.802 177.524 175.900 -0.297 0.000 1.122 21 Y CA 0.347 58.326 58.100 -0.202 0.000 1.173 21 Y CB -0.481 37.880 38.460 -0.164 0.000 1.077 21 Y HN 0.117 nan 8.280 nan 0.000 0.542 22 L N 1.032 121.937 121.223 -0.529 0.000 2.068 22 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 22 L C 1.952 178.608 176.870 -0.357 0.000 1.076 22 L CA 1.471 55.955 54.840 -0.594 0.000 0.753 22 L CB -1.126 40.473 42.059 -0.767 0.000 0.910 22 L HN 0.189 nan 8.230 nan 0.000 0.439 23 N N -0.155 118.395 118.700 -0.251 0.000 2.132 23 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 23 N C 1.874 177.285 175.510 -0.165 0.000 1.015 23 N CA 1.593 54.541 53.050 -0.170 0.000 0.864 23 N CB -0.440 37.978 38.487 -0.114 0.000 1.006 23 N HN 0.347 nan 8.380 nan 0.000 0.430 24 L N 0.393 121.509 121.223 -0.179 0.000 2.275 24 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 24 L C 1.984 178.740 176.870 -0.189 0.000 1.119 24 L CA 0.565 55.315 54.840 -0.150 0.000 0.790 24 L CB -0.183 41.802 42.059 -0.124 0.000 0.919 24 L HN 0.135 nan 8.230 nan 0.000 0.443 25 L N -1.329 119.732 121.223 -0.271 0.000 2.307 25 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 25 L C 2.466 179.234 176.870 -0.170 0.000 1.099 25 L CA 0.562 55.256 54.840 -0.243 0.000 0.816 25 L CB -0.258 41.589 42.059 -0.354 0.000 0.952 25 L HN 0.297 nan 8.230 nan 0.000 0.455 26 Q N 0.238 119.939 119.800 -0.164 0.000 2.442 26 Q HA -0.050 4.290 4.340 -0.000 0.000 0.228 26 Q C 1.678 177.619 176.000 -0.098 0.000 0.902 26 Q CA 0.667 56.394 55.803 -0.127 0.000 0.933 26 Q CB 0.610 29.267 28.738 -0.136 0.000 1.071 26 Q HN 0.477 nan 8.270 nan 0.000 0.562 27 E N 0.513 120.653 120.200 -0.100 0.000 2.112 27 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 27 E C 0.244 176.805 176.600 -0.065 0.000 0.979 27 E CA 1.346 57.701 56.400 -0.075 0.000 0.814 27 E CB 0.353 30.011 29.700 -0.070 0.000 0.762 27 E HN 0.327 nan 8.360 nan 0.000 0.460 28 D N -0.821 119.536 120.400 -0.072 0.000 2.503 28 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 28 D C -0.342 175.925 176.300 -0.056 0.000 1.183 28 D CA -0.033 53.934 54.000 -0.056 0.000 0.827 28 D CB 0.606 41.378 40.800 -0.048 0.000 1.034 28 D HN 0.005 nan 8.370 nan 0.000 0.510 29 E N 0.058 120.216 120.200 -0.069 0.000 3.303 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.302 29 E C -0.434 176.133 176.600 -0.055 0.000 0.902 29 E CA 0.104 56.467 56.400 -0.061 0.000 1.042 29 E CB -1.286 28.387 29.700 -0.044 0.000 1.528 29 E HN 0.360 nan 8.360 nan 0.000 0.424 30 L N 2.030 123.214 121.223 -0.065 0.000 2.417 30 L HA 0.120 4.460 4.340 -0.000 0.000 0.268 30 L C 1.085 177.920 176.870 -0.058 0.000 1.158 30 L CA -0.182 54.627 54.840 -0.051 0.000 0.819 30 L CB 0.267 42.297 42.059 -0.049 0.000 1.112 30 L HN 0.074 nan 8.230 nan 0.000 0.458 31 D N 1.713 122.095 120.400 -0.030 0.000 2.389 31 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 31 D C 0.518 176.823 176.300 0.009 0.000 1.128 31 D CA -0.373 53.619 54.000 -0.014 0.000 0.884 31 D CB 1.359 42.161 40.800 0.003 0.000 1.194 31 D HN 0.499 nan 8.370 nan 0.000 0.441 32 E N 2.250 122.465 120.200 0.025 0.000 2.169 32 E HA -0.179 4.171 4.350 -0.000 0.000 0.202 32 E C 2.039 178.750 176.600 0.184 0.000 1.016 32 E CA 1.998 58.471 56.400 0.122 0.000 0.817 32 E CB -0.422 29.384 29.700 0.177 0.000 0.736 32 E HN 0.789 nan 8.360 nan 0.000 0.462 33 G N -0.970 107.897 108.800 0.111 0.000 2.603 33 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 33 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 33 G C 1.546 176.493 174.900 0.078 0.000 1.140 33 G CA 0.822 45.980 45.100 0.097 0.000 0.800 33 G HN 0.225 nan 8.290 nan 0.000 0.533 34 T N 1.328 115.918 114.554 0.060 0.000 2.937 34 T HA 0.173 4.523 4.350 -0.000 0.000 0.260 34 T C 2.845 177.580 174.700 0.058 0.000 1.051 34 T CA 1.038 63.164 62.100 0.044 0.000 1.141 34 T CB -0.183 68.700 68.868 0.025 0.000 0.879 34 T HN 0.304 nan 8.240 nan 0.000 0.459 35 A N 1.554 124.418 122.820 0.072 0.000 1.892 35 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 35 A C 2.209 179.898 177.584 0.174 0.000 1.188 35 A CA 1.515 53.615 52.037 0.105 0.000 0.631 35 A CB -0.934 18.115 19.000 0.081 0.000 0.822 35 A HN 0.485 nan 8.150 nan 0.000 0.447 36 L N -0.494 120.852 121.223 0.204 0.000 2.156 36 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 36 L C 2.396 179.312 176.870 0.077 0.000 1.095 36 L CA 1.273 56.193 54.840 0.135 0.000 0.770 36 L CB -0.234 41.857 42.059 0.053 0.000 0.914 36 L HN 0.268 nan 8.230 nan 0.000 0.439 37 S N -0.745 114.997 115.700 0.070 0.000 2.603 37 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 37 S C 1.849 176.471 174.600 0.037 0.000 0.972 37 S CA 0.445 58.671 58.200 0.044 0.000 0.935 37 S CB -0.097 63.125 63.200 0.038 0.000 0.769 37 S HN 0.239 nan 8.310 nan 0.000 0.536 38 R N 1.411 121.939 120.500 0.046 0.000 2.128 38 R HA 0.288 4.628 4.340 -0.000 0.000 0.211 38 R C 1.353 177.674 176.300 0.035 0.000 1.067 38 R CA 0.727 56.848 56.100 0.035 0.000 1.010 38 R CB -0.371 29.950 30.300 0.035 0.000 0.922 38 R HN 0.345 nan 8.270 nan 0.000 0.457 39 L N -0.473 120.779 121.223 0.048 0.000 2.627 39 L HA 0.282 4.622 4.340 -0.000 0.000 0.233 39 L C 1.068 177.952 176.870 0.022 0.000 1.144 39 L CA 0.563 55.427 54.840 0.039 0.000 0.892 39 L CB -0.057 42.032 42.059 0.049 0.000 1.039 39 L HN 0.487 nan 8.230 nan 0.000 0.442 40 G N 0.273 109.084 108.800 0.020 0.000 2.179 40 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 40 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 40 G C 0.233 175.135 174.900 0.003 0.000 0.977 40 G CA -0.227 44.879 45.100 0.010 0.000 0.641 40 G HN 0.260 nan 8.290 nan 0.000 0.533 41 L N 0.826 122.051 121.223 0.004 0.000 2.288 41 L HA 0.431 4.771 4.340 -0.000 0.000 0.283 41 L C 1.437 178.310 176.870 0.005 0.000 1.072 41 L CA 0.231 55.066 54.840 -0.008 0.000 0.862 41 L CB 0.960 43.006 42.059 -0.022 0.000 1.245 41 L HN 0.476 nan 8.230 nan 0.000 0.432 42 K N 2.881 123.283 120.400 0.002 0.000 2.399 42 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 42 K C 0.568 177.177 176.600 0.013 0.000 1.117 42 K CA -0.458 55.838 56.287 0.015 0.000 0.965 42 K CB 0.355 32.862 32.500 0.011 0.000 0.983 42 K HN 0.395 nan 8.250 nan 0.000 0.531 43 R N 1.163 121.648 120.500 -0.025 0.000 2.539 43 R HA 0.079 4.419 4.340 -0.000 0.000 0.275 43 R C 0.385 176.674 176.300 -0.019 0.000 1.077 43 R CA -0.459 55.597 56.100 -0.073 0.000 1.097 43 R CB -0.185 30.002 30.300 -0.189 0.000 1.018 43 R HN 0.199 nan 8.270 nan 0.000 0.483 44 Y N 0.492 120.796 120.300 0.006 0.000 2.333 44 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 44 Y C 2.262 178.167 175.900 0.009 0.000 1.144 44 Y CA 0.410 58.514 58.100 0.008 0.000 1.228 44 Y CB -1.235 37.233 38.460 0.012 0.000 0.985 44 Y HN 0.761 nan 8.280 nan 0.000 0.542 45 C N 0.704 120.023 119.300 0.031 0.000 2.418 45 C HA -0.255 4.205 4.460 -0.000 0.000 0.280 45 C C 2.642 177.652 174.990 0.033 0.000 1.223 45 C CA 0.905 59.955 59.018 0.054 0.000 1.736 45 C CB -1.563 26.141 27.740 -0.061 0.000 2.056 45 C HN 0.718 nan 8.230 nan 0.000 0.459 46 C N 1.352 120.642 119.300 -0.017 0.000 2.403 46 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 46 C C 2.964 177.940 174.990 -0.024 0.000 1.248 46 C CA 1.492 60.490 59.018 -0.034 0.000 1.762 46 C CB -1.766 25.948 27.740 -0.043 0.000 2.014 46 C HN 0.659 nan 8.230 nan 0.000 0.486 47 R N 1.350 121.856 120.500 0.011 0.000 2.096 47 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 47 R C 2.324 178.624 176.300 -0.001 0.000 1.139 47 R CA 2.039 58.141 56.100 0.005 0.000 0.952 47 R CB -0.458 29.874 30.300 0.053 0.000 0.854 47 R HN 0.575 nan 8.270 nan 0.000 0.436 48 R N 0.873 121.400 120.500 0.045 0.000 2.189 48 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 48 R C 1.742 178.061 176.300 0.033 0.000 1.092 48 R CA 1.472 57.605 56.100 0.055 0.000 0.989 48 R CB -0.750 29.605 30.300 0.092 0.000 0.876 48 R HN 0.125 nan 8.270 nan 0.000 0.457 49 M N -0.047 119.551 119.600 -0.004 0.000 2.175 49 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 49 M C 1.438 177.711 176.300 -0.045 0.000 1.063 49 M CA 1.452 56.721 55.300 -0.052 0.000 1.119 49 M CB -0.091 32.441 32.600 -0.112 0.000 1.377 49 M HN 0.198 nan 8.290 nan 0.000 0.415 50 I N -1.518 118.996 120.570 -0.094 0.000 2.429 50 I HA -0.116 4.054 4.170 -0.000 0.000 0.247 50 I C 1.897 177.956 176.117 -0.096 0.000 1.099 50 I CA 0.649 61.847 61.300 -0.169 0.000 1.422 50 I CB -0.596 37.163 38.000 -0.402 0.000 1.112 50 I HN 0.161 nan 8.210 nan 0.000 0.430 51 L N 0.150 121.313 121.223 -0.101 0.000 2.362 51 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 51 L C 1.926 178.869 176.870 0.121 0.000 1.134 51 L CA 1.970 56.828 54.840 0.029 0.000 0.807 51 L CB -0.622 41.454 42.059 0.029 0.000 0.927 51 L HN 0.492 nan 8.230 nan 0.000 0.447 52 T N -4.983 109.633 114.554 0.104 0.000 3.091 52 T HA 0.099 4.449 4.350 -0.000 0.000 0.277 52 T C 0.697 175.452 174.700 0.092 0.000 0.996 52 T CA -0.461 61.699 62.100 0.101 0.000 0.897 52 T CB -0.622 68.286 68.868 0.068 0.000 1.109 52 T HN 0.270 nan 8.240 nan 0.000 0.534 53 H N 1.539 120.627 119.070 0.031 0.000 2.848 53 H HA 0.381 4.937 4.556 -0.000 0.000 0.341 53 H C -1.073 174.242 175.328 -0.022 0.000 1.060 53 H CA 0.122 56.124 56.048 -0.076 0.000 1.444 53 H CB 0.840 30.432 29.762 -0.283 0.000 1.446 53 H HN 0.093 nan 8.280 nan 0.000 0.583 54 V N 6.009 125.656 119.914 -0.446 0.000 2.350 54 V HA -0.006 4.114 4.120 -0.000 0.000 0.285 54 V C 0.025 176.079 176.094 -0.067 0.000 1.014 54 V CA -0.765 61.477 62.300 -0.096 0.000 0.831 54 V CB 1.257 33.009 31.823 -0.118 0.000 1.000 54 V HN 0.753 nan 8.190 nan 0.000 0.433 55 D N 4.213 124.765 120.400 0.252 0.000 2.608 55 D HA 0.218 4.857 4.640 -0.000 0.000 0.224 55 D C 1.198 177.469 176.300 -0.047 0.000 1.123 55 D CA 0.214 54.330 54.000 0.193 0.000 1.030 55 D CB 0.348 41.274 40.800 0.209 0.000 1.093 55 D HN 0.467 nan 8.370 nan 0.000 0.497 56 L N 1.840 122.954 121.223 -0.181 0.000 2.275 56 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 56 L C 2.183 178.588 176.870 -0.775 0.000 1.119 56 L CA 0.387 54.962 54.840 -0.441 0.000 0.790 56 L CB -0.163 41.639 42.059 -0.429 0.000 0.919 56 L HN 0.479 nan 8.230 nan 0.000 0.443 57 I N -0.198 120.117 120.570 -0.424 0.000 2.361 57 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 57 I C 2.367 178.385 176.117 -0.165 0.000 1.133 57 I CA 1.201 62.321 61.300 -0.300 0.000 1.413 57 I CB -0.011 37.985 38.000 -0.007 0.000 1.073 57 I HN 0.236 nan 8.210 nan 0.000 0.424 58 E N 1.147 121.274 120.200 -0.123 0.000 2.219 58 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 58 E C 1.941 178.508 176.600 -0.054 0.000 0.998 58 E CA 1.339 57.717 56.400 -0.038 0.000 0.818 58 E CB -0.100 29.602 29.700 0.003 0.000 0.741 58 E HN 0.625 nan 8.360 nan 0.000 0.477 59 K N -1.001 119.320 120.400 -0.132 0.000 2.334 59 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 59 K C 1.809 178.485 176.600 0.127 0.000 1.045 59 K CA -0.020 56.235 56.287 -0.052 0.000 1.004 59 K CB 0.154 32.616 32.500 -0.062 0.000 0.837 59 K HN -0.007 nan 8.250 nan 0.000 0.510 60 F N 1.406 121.442 119.950 0.144 0.000 2.206 60 F HA -0.013 4.514 4.527 0.000 0.000 0.298 60 F C 1.822 177.738 175.800 0.192 0.000 1.090 60 F CA 0.639 58.777 58.000 0.230 0.000 1.323 60 F CB -0.810 38.276 39.000 0.142 0.000 1.028 60 F HN -0.109 nan 8.300 nan 0.000 0.492 61 L N 0.167 121.538 121.223 0.246 0.000 2.549 61 L HA -0.120 4.220 4.340 -0.000 0.000 0.230 61 L C 1.948 178.867 176.870 0.081 0.000 1.162 61 L CA 0.680 55.613 54.840 0.154 0.000 0.834 61 L CB -0.517 41.600 42.059 0.096 0.000 0.947 61 L HN 0.096 nan 8.230 nan 0.000 0.452 62 R N -1.096 119.401 120.500 -0.005 0.000 2.323 62 R HA 0.021 4.361 4.340 -0.000 0.000 0.198 62 R C -0.251 175.944 176.300 -0.174 0.000 0.988 62 R CA 0.263 56.292 56.100 -0.119 0.000 1.041 62 R CB -0.298 29.894 30.300 -0.180 0.000 0.926 62 R HN 0.232 nan 8.270 nan 0.000 0.476 63 Y N 0.546 120.887 120.300 0.068 0.000 2.458 63 Y HA 0.248 4.798 4.550 -0.000 0.000 0.322 63 Y C 0.546 176.470 175.900 0.040 0.000 1.259 63 Y CA -0.842 57.289 58.100 0.052 0.000 1.302 63 Y CB 0.967 39.460 38.460 0.055 0.000 1.314 63 Y HN -0.114 nan 8.280 nan 0.000 0.509 64 N N 0.000 118.798 118.700 0.164 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 64 N CA 0.000 53.105 53.050 0.091 0.000 0.885 64 N CB 0.000 38.524 38.487 0.061 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667