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 1i3q_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.126 55.300 -0.290 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 I N 2.147 122.598 120.570 -0.200 0.000 2.771 2 I HA -0.215 3.955 4.170 -0.000 0.000 0.151 2 I C 0.290 176.058 176.117 -0.581 0.000 0.889 2 I CA 1.027 62.167 61.300 -0.267 0.000 2.737 2 I CB -0.173 37.720 38.000 -0.179 0.000 0.595 2 I HN 0.464 nan 8.210 nan 0.000 0.353 3 V N 7.421 126.940 119.914 -0.658 0.000 2.584 3 V HA -0.030 4.090 4.120 -0.000 0.000 0.303 3 V C -1.721 174.054 176.094 -0.532 0.000 1.035 3 V CA -0.829 60.986 62.300 -0.808 0.000 1.172 3 V CB -0.420 31.170 31.823 -0.388 0.000 0.896 3 V HN 0.608 nan 8.190 nan 0.000 0.486 4 P HA 0.089 nan 4.420 nan 0.000 0.267 4 P C -0.314 176.839 177.300 -0.245 0.000 1.200 4 P CA -0.018 62.866 63.100 -0.359 0.000 0.772 4 P CB 0.417 31.829 31.700 -0.480 0.000 0.855 5 V N 5.354 125.178 119.914 -0.151 0.000 2.461 5 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 5 V C 0.527 176.565 176.094 -0.094 0.000 1.047 5 V CA -0.021 62.221 62.300 -0.097 0.000 0.955 5 V CB -0.094 31.697 31.823 -0.054 0.000 0.988 5 V HN 0.623 nan 8.190 nan 0.000 0.471 6 R N 2.509 122.954 120.500 -0.092 0.000 1.134 6 R HA -0.164 4.176 4.340 -0.000 0.000 0.422 6 R C -0.357 175.854 176.300 -0.148 0.000 1.353 6 R CA 0.674 56.725 56.100 -0.082 0.000 1.224 6 R CB -1.008 29.273 30.300 -0.031 0.000 3.509 6 R HN 1.083 nan 8.270 nan 0.000 0.499 7 C N 6.548 125.761 119.300 -0.145 0.000 2.585 7 C HA 0.344 4.804 4.460 -0.000 0.000 0.406 7 C C 2.076 177.023 174.990 -0.071 0.000 1.312 7 C CA -0.249 58.639 59.018 -0.215 0.000 1.924 7 C CB -0.805 26.847 27.740 -0.147 0.000 2.578 7 C HN 0.710 nan 8.230 nan 0.000 0.580 8 F N 3.134 123.053 119.950 -0.050 0.000 2.032 8 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 8 F C 2.718 178.495 175.800 -0.039 0.000 1.125 8 F CA 1.957 59.931 58.000 -0.043 0.000 1.202 8 F CB -0.707 38.271 39.000 -0.038 0.000 0.958 8 F HN 0.700 nan 8.300 nan 0.000 0.491 9 S N -0.618 115.189 115.700 0.178 0.000 2.383 9 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 9 S C 1.743 176.354 174.600 0.018 0.000 1.030 9 S CA 1.510 59.751 58.200 0.068 0.000 1.002 9 S CB -0.626 62.590 63.200 0.026 0.000 0.829 9 S HN 0.684 nan 8.310 nan 0.000 0.467 10 C N -1.852 117.448 119.300 -0.000 0.000 3.637 10 C HA 0.738 5.198 4.460 -0.000 0.000 0.439 10 C C 1.745 176.729 174.990 -0.010 0.000 1.443 10 C CA 0.056 59.065 59.018 -0.016 0.000 2.037 10 C CB 0.013 27.729 27.740 -0.041 0.000 2.957 10 C HN 0.615 nan 8.230 nan 0.000 0.669 11 G N 1.314 110.109 108.800 -0.008 0.000 2.157 11 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.239 11 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.239 11 G C -0.009 174.876 174.900 -0.025 0.000 0.982 11 G CA 0.277 45.371 45.100 -0.010 0.000 0.650 11 G HN 0.715 nan 8.290 nan 0.000 0.527 12 K N 0.999 121.377 120.400 -0.035 0.000 2.484 12 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 12 K C 0.912 177.488 176.600 -0.040 0.000 1.013 12 K CA -0.114 56.153 56.287 -0.034 0.000 1.029 12 K CB 0.540 33.017 32.500 -0.040 0.000 0.902 12 K HN 0.084 nan 8.250 nan 0.000 0.481 13 V N 5.577 125.474 119.914 -0.029 0.000 2.493 13 V HA -0.052 4.067 4.120 -0.000 0.000 0.292 13 V C 0.946 177.018 176.094 -0.036 0.000 1.016 13 V CA 0.245 62.526 62.300 -0.031 0.000 1.097 13 V CB 1.029 32.841 31.823 -0.017 0.000 0.947 13 V HN 0.590 nan 8.190 nan 0.000 0.479 14 V N 4.347 124.226 119.914 -0.059 0.000 3.346 14 V HA 0.210 4.330 4.120 -0.000 0.000 0.309 14 V C 1.804 177.869 176.094 -0.048 0.000 1.457 14 V CA 0.778 63.042 62.300 -0.060 0.000 1.069 14 V CB 0.482 32.239 31.823 -0.110 0.000 0.944 14 V HN 0.930 nan 8.190 nan 0.000 0.449 15 G N 1.216 109.989 108.800 -0.045 0.000 2.551 15 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 15 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 15 G C 0.862 175.777 174.900 0.025 0.000 1.137 15 G CA 0.880 45.960 45.100 -0.033 0.000 0.798 15 G HN 0.702 nan 8.290 nan 0.000 0.536 16 D N -0.510 119.909 120.400 0.032 0.000 2.336 16 D HA 0.120 4.760 4.640 -0.000 0.000 0.228 16 D C 1.460 177.808 176.300 0.081 0.000 1.120 16 D CA 0.123 54.155 54.000 0.053 0.000 0.839 16 D CB 0.231 41.050 40.800 0.033 0.000 0.932 16 D HN 0.286 nan 8.370 nan 0.000 0.509 17 K N -1.023 119.444 120.400 0.112 0.000 2.440 17 K HA 0.098 4.418 4.320 -0.000 0.000 0.207 17 K C 1.130 177.876 176.600 0.242 0.000 1.112 17 K CA -0.601 55.771 56.287 0.141 0.000 1.036 17 K CB 0.267 32.828 32.500 0.102 0.000 0.935 17 K HN 0.133 nan 8.250 nan 0.000 0.564 18 W N 3.243 124.569 121.300 0.043 0.000 2.274 18 W HA -0.332 4.328 4.660 -0.000 0.000 0.333 18 W C 1.279 177.884 176.519 0.143 0.000 1.290 18 W CA 1.956 59.354 57.345 0.088 0.000 1.208 18 W CB -0.012 29.495 29.460 0.079 0.000 1.155 18 W HN 0.105 nan 8.180 nan 0.000 0.462 19 E N 0.155 120.424 120.200 0.114 0.000 2.049 19 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 19 E C 2.221 178.778 176.600 -0.072 0.000 1.007 19 E CA 2.141 58.502 56.400 -0.066 0.000 0.809 19 E CB -0.725 28.999 29.700 0.041 0.000 0.749 19 E HN 0.183 nan 8.360 nan 0.000 0.450 20 S N 0.429 116.137 115.700 0.013 0.000 2.369 20 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 20 S C 1.709 176.293 174.600 -0.026 0.000 1.043 20 S CA 1.755 59.957 58.200 0.004 0.000 1.074 20 S CB -0.661 62.566 63.200 0.044 0.000 0.962 20 S HN 0.357 nan 8.310 nan 0.000 0.433 21 Y N 1.803 122.031 120.300 -0.119 0.000 2.014 21 Y HA -0.248 4.302 4.550 -0.000 0.000 0.272 21 Y C 2.116 177.859 175.900 -0.262 0.000 1.164 21 Y CA 1.721 59.723 58.100 -0.162 0.000 1.114 21 Y CB -0.838 37.536 38.460 -0.143 0.000 0.961 21 Y HN 0.143 nan 8.280 nan 0.000 0.489 22 L N 1.157 122.125 121.223 -0.424 0.000 2.351 22 L HA -0.252 4.088 4.340 -0.000 0.000 0.220 22 L C 1.874 178.523 176.870 -0.368 0.000 1.127 22 L CA 1.604 56.128 54.840 -0.527 0.000 0.786 22 L CB -0.872 40.828 42.059 -0.597 0.000 0.914 22 L HN 0.369 nan 8.230 nan 0.000 0.443 23 N N -1.189 117.347 118.700 -0.274 0.000 2.305 23 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 23 N C 1.789 177.184 175.510 -0.192 0.000 1.019 23 N CA 0.768 53.705 53.050 -0.189 0.000 0.869 23 N CB -0.095 38.319 38.487 -0.122 0.000 1.000 23 N HN 0.292 nan 8.380 nan 0.000 0.431 24 L N 0.884 121.979 121.223 -0.213 0.000 2.349 24 L HA -0.093 4.247 4.340 -0.000 0.000 0.220 24 L C 1.924 178.655 176.870 -0.231 0.000 1.130 24 L CA 0.554 55.281 54.840 -0.189 0.000 0.791 24 L CB -0.168 41.790 42.059 -0.168 0.000 0.918 24 L HN 0.158 nan 8.230 nan 0.000 0.444 25 L N -1.434 119.596 121.223 -0.322 0.000 2.116 25 L HA -0.111 4.229 4.340 -0.000 0.000 0.200 25 L C 2.448 179.204 176.870 -0.190 0.000 1.084 25 L CA 0.756 55.421 54.840 -0.293 0.000 0.766 25 L CB -0.593 41.224 42.059 -0.402 0.000 0.930 25 L HN 0.248 nan 8.230 nan 0.000 0.453 26 Q N 0.753 120.442 119.800 -0.185 0.000 1.857 26 Q HA -0.278 4.062 4.340 -0.000 0.000 0.237 26 Q C 2.009 177.950 176.000 -0.099 0.000 1.004 26 Q CA 2.258 57.984 55.803 -0.128 0.000 0.881 26 Q CB -0.129 28.536 28.738 -0.121 0.000 0.946 26 Q HN 0.370 nan 8.270 nan 0.000 0.421 27 E N -0.109 120.035 120.200 -0.093 0.000 2.077 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 27 E C 1.401 177.960 176.600 -0.068 0.000 0.989 27 E CA 1.368 57.726 56.400 -0.071 0.000 0.800 27 E CB 0.010 29.672 29.700 -0.063 0.000 0.746 27 E HN 0.454 nan 8.360 nan 0.000 0.452 28 D N 0.497 120.849 120.400 -0.080 0.000 2.349 28 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 28 D C -0.527 175.731 176.300 -0.071 0.000 1.029 28 D CA 0.174 54.132 54.000 -0.070 0.000 0.879 28 D CB -0.072 40.684 40.800 -0.074 0.000 0.906 28 D HN 0.117 nan 8.370 nan 0.000 0.528 29 E N 0.263 120.416 120.200 -0.079 0.000 2.103 29 E HA -0.233 4.117 4.350 -0.000 0.000 0.186 29 E C -0.352 176.207 176.600 -0.069 0.000 1.392 29 E CA 0.110 56.467 56.400 -0.073 0.000 0.691 29 E CB -1.189 28.479 29.700 -0.053 0.000 1.068 29 E HN 0.470 nan 8.360 nan 0.000 0.328 30 L N 1.133 122.303 121.223 -0.088 0.000 2.387 30 L HA 0.275 4.615 4.340 -0.000 0.000 0.266 30 L C 1.030 177.855 176.870 -0.074 0.000 1.059 30 L CA -1.006 53.790 54.840 -0.074 0.000 0.801 30 L CB 0.728 42.739 42.059 -0.080 0.000 1.223 30 L HN 0.164 nan 8.230 nan 0.000 0.456 31 D N 0.141 120.515 120.400 -0.045 0.000 2.313 31 D HA 0.015 4.655 4.640 -0.000 0.000 0.247 31 D C 0.373 176.660 176.300 -0.023 0.000 1.094 31 D CA -0.391 53.592 54.000 -0.028 0.000 0.925 31 D CB 1.282 42.077 40.800 -0.008 0.000 1.188 31 D HN 0.417 nan 8.370 nan 0.000 0.430 32 E N 1.437 121.640 120.200 0.004 0.000 2.130 32 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 32 E C 2.119 178.781 176.600 0.104 0.000 0.998 32 E CA 1.660 58.102 56.400 0.070 0.000 0.806 32 E CB -0.734 29.046 29.700 0.133 0.000 0.738 32 E HN 0.761 nan 8.360 nan 0.000 0.459 33 G N -0.166 108.674 108.800 0.067 0.000 2.442 33 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 33 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 33 G C 1.715 176.648 174.900 0.054 0.000 1.141 33 G CA 1.420 46.558 45.100 0.063 0.000 0.763 33 G HN 0.292 nan 8.290 nan 0.000 0.554 34 T N 1.115 115.688 114.554 0.032 0.000 2.851 34 T HA 0.194 4.544 4.350 -0.000 0.000 0.262 34 T C 2.837 177.553 174.700 0.025 0.000 1.043 34 T CA 1.192 63.305 62.100 0.021 0.000 1.140 34 T CB -0.297 68.572 68.868 0.001 0.000 0.872 34 T HN 0.357 nan 8.240 nan 0.000 0.446 35 A N 1.804 124.633 122.820 0.015 0.000 1.859 35 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 35 A C 2.251 179.903 177.584 0.112 0.000 1.198 35 A CA 1.504 53.547 52.037 0.011 0.000 0.629 35 A CB -1.126 17.806 19.000 -0.114 0.000 0.830 35 A HN 0.463 nan 8.150 nan 0.000 0.446 36 L N -0.222 121.118 121.223 0.194 0.000 1.978 36 L HA -0.290 4.050 4.340 -0.000 0.000 0.218 36 L C 2.915 179.843 176.870 0.096 0.000 1.075 36 L CA 2.012 56.956 54.840 0.174 0.000 0.767 36 L CB -0.883 41.261 42.059 0.142 0.000 0.890 36 L HN 0.424 nan 8.230 nan 0.000 0.434 37 S N -0.776 114.967 115.700 0.072 0.000 2.387 37 S HA -0.272 4.198 4.470 -0.000 0.000 0.230 37 S C 1.996 176.621 174.600 0.041 0.000 1.035 37 S CA 1.631 59.861 58.200 0.049 0.000 1.014 37 S CB -0.438 62.786 63.200 0.039 0.000 0.836 37 S HN 0.354 nan 8.310 nan 0.000 0.466 38 R N 0.758 121.283 120.500 0.041 0.000 2.189 38 R HA 0.148 4.488 4.340 -0.000 0.000 0.218 38 R C 1.497 177.819 176.300 0.036 0.000 1.074 38 R CA 0.554 56.671 56.100 0.030 0.000 0.991 38 R CB -0.169 30.141 30.300 0.017 0.000 0.883 38 R HN 0.370 nan 8.270 nan 0.000 0.457 39 L N -0.277 120.981 121.223 0.058 0.000 2.599 39 L HA 0.176 4.516 4.340 -0.000 0.000 0.230 39 L C 1.068 177.963 176.870 0.040 0.000 1.141 39 L CA 0.584 55.460 54.840 0.061 0.000 0.877 39 L CB 0.264 42.383 42.059 0.101 0.000 1.009 39 L HN 0.530 nan 8.230 nan 0.000 0.447 40 G N 0.482 109.302 108.800 0.033 0.000 2.143 40 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 40 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 40 G C 0.279 175.189 174.900 0.017 0.000 0.981 40 G CA -0.235 44.878 45.100 0.022 0.000 0.665 40 G HN 0.281 nan 8.290 nan 0.000 0.528 41 L N 1.038 122.275 121.223 0.024 0.000 2.384 41 L HA 0.271 4.611 4.340 -0.000 0.000 0.258 41 L C 1.935 178.817 176.870 0.020 0.000 1.266 41 L CA 0.288 55.136 54.840 0.013 0.000 1.162 41 L CB 0.110 42.177 42.059 0.014 0.000 1.375 41 L HN 0.483 nan 8.230 nan 0.000 0.420 42 K N 2.442 122.849 120.400 0.012 0.000 2.076 42 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 42 K C 0.698 177.313 176.600 0.024 0.000 1.051 42 K CA 0.076 56.376 56.287 0.021 0.000 0.949 42 K CB 0.090 32.599 32.500 0.015 0.000 0.726 42 K HN 0.455 nan 8.250 nan 0.000 0.443 43 R N 1.057 121.545 120.500 -0.020 0.000 2.490 43 R HA 0.071 4.411 4.340 -0.000 0.000 0.278 43 R C 0.626 176.888 176.300 -0.062 0.000 1.069 43 R CA -0.516 55.536 56.100 -0.080 0.000 1.080 43 R CB -0.127 30.063 30.300 -0.184 0.000 1.030 43 R HN 0.257 nan 8.270 nan 0.000 0.491 44 Y N 0.463 120.767 120.300 0.007 0.000 2.403 44 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 44 Y C 2.107 178.009 175.900 0.003 0.000 1.143 44 Y CA 0.518 58.622 58.100 0.007 0.000 1.257 44 Y CB -1.064 37.403 38.460 0.011 0.000 0.984 44 Y HN 0.719 nan 8.280 nan 0.000 0.550 45 C N -0.521 118.639 119.300 -0.234 0.000 2.436 45 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 45 C C 2.610 177.562 174.990 -0.064 0.000 1.241 45 C CA 0.498 59.448 59.018 -0.113 0.000 1.721 45 C CB -1.625 26.003 27.740 -0.186 0.000 2.043 45 C HN 0.719 nan 8.230 nan 0.000 0.472 46 C N 0.857 120.105 119.300 -0.086 0.000 2.425 46 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 46 C C 3.120 178.079 174.990 -0.051 0.000 1.280 46 C CA 1.178 60.151 59.018 -0.074 0.000 1.744 46 C CB -1.483 26.219 27.740 -0.064 0.000 1.989 46 C HN 0.633 nan 8.230 nan 0.000 0.491 47 R N 1.360 121.857 120.500 -0.006 0.000 2.070 47 R HA -0.154 4.186 4.340 -0.000 0.000 0.233 47 R C 2.356 178.659 176.300 0.005 0.000 1.137 47 R CA 1.934 58.043 56.100 0.016 0.000 0.945 47 R CB -0.392 29.951 30.300 0.071 0.000 0.845 47 R HN 0.599 nan 8.270 nan 0.000 0.430 48 R N 0.341 120.863 120.500 0.038 0.000 2.200 48 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 48 R C 1.843 178.130 176.300 -0.022 0.000 1.127 48 R CA 1.542 57.662 56.100 0.034 0.000 0.989 48 R CB -0.596 29.750 30.300 0.077 0.000 0.869 48 R HN 0.121 nan 8.270 nan 0.000 0.459 49 M N 0.410 119.961 119.600 -0.081 0.000 2.067 49 M HA 0.005 4.485 4.480 -0.000 0.000 0.260 49 M C 1.743 177.958 176.300 -0.142 0.000 1.069 49 M CA 1.601 56.794 55.300 -0.179 0.000 1.117 49 M CB -0.092 32.359 32.600 -0.248 0.000 1.334 49 M HN 0.195 nan 8.290 nan 0.000 0.407 50 I N -0.838 119.660 120.570 -0.119 0.000 2.277 50 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 50 I C 2.312 178.379 176.117 -0.084 0.000 1.094 50 I CA 0.873 62.103 61.300 -0.117 0.000 1.393 50 I CB -1.480 36.352 38.000 -0.280 0.000 1.078 50 I HN 0.308 nan 8.210 nan 0.000 0.417 51 L N 1.016 122.186 121.223 -0.088 0.000 2.013 51 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 51 L C 2.317 179.225 176.870 0.063 0.000 1.073 51 L CA 2.145 56.988 54.840 0.006 0.000 0.753 51 L CB -0.944 41.139 42.059 0.040 0.000 0.890 51 L HN 0.147 nan 8.230 nan 0.000 0.432 52 T N -1.621 112.962 114.554 0.047 0.000 3.055 52 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 52 T C 0.717 175.463 174.700 0.077 0.000 1.111 52 T CA 0.171 62.307 62.100 0.059 0.000 1.118 52 T CB -0.627 68.270 68.868 0.048 0.000 0.909 52 T HN 0.495 nan 8.240 nan 0.000 0.501 53 H N 1.165 120.201 119.070 -0.057 0.000 2.897 53 H HA 0.238 4.794 4.556 -0.000 0.000 0.347 53 H C -1.015 174.258 175.328 -0.092 0.000 1.068 53 H CA -0.038 55.921 56.048 -0.148 0.000 1.426 53 H CB 0.482 30.031 29.762 -0.355 0.000 1.410 53 H HN -0.051 nan 8.280 nan 0.000 0.597 54 V N 5.398 125.096 119.914 -0.359 0.000 2.350 54 V HA -0.017 4.102 4.120 -0.000 0.000 0.285 54 V C -0.123 175.550 176.094 -0.702 0.000 1.014 54 V CA -0.690 61.373 62.300 -0.394 0.000 0.831 54 V CB 1.200 32.964 31.823 -0.100 0.000 1.000 54 V HN 0.800 nan 8.190 nan 0.000 0.433 55 D N 3.886 123.820 120.400 -0.776 0.000 2.545 55 D HA 0.237 4.877 4.640 -0.000 0.000 0.227 55 D C 1.159 177.321 176.300 -0.230 0.000 1.150 55 D CA 0.185 53.889 54.000 -0.494 0.000 1.046 55 D CB 0.333 40.988 40.800 -0.242 0.000 1.098 55 D HN 0.511 nan 8.370 nan 0.000 0.502 56 L N 2.307 123.359 121.223 -0.286 0.000 2.201 56 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 56 L C 2.276 178.768 176.870 -0.630 0.000 1.105 56 L CA 0.413 55.009 54.840 -0.406 0.000 0.775 56 L CB -0.245 41.476 42.059 -0.563 0.000 0.913 56 L HN 0.536 nan 8.230 nan 0.000 0.440 57 I N -0.015 120.202 120.570 -0.589 0.000 2.623 57 I HA -0.297 3.873 4.170 -0.000 0.000 0.261 57 I C 2.162 178.250 176.117 -0.047 0.000 1.204 57 I CA 1.168 62.252 61.300 -0.360 0.000 1.444 57 I CB 0.005 37.901 38.000 -0.174 0.000 1.094 57 I HN 0.347 nan 8.210 nan 0.000 0.451 58 E N 0.817 120.998 120.200 -0.031 0.000 2.216 58 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 58 E C 1.793 178.471 176.600 0.130 0.000 0.988 58 E CA 0.933 57.373 56.400 0.066 0.000 0.834 58 E CB 0.028 29.766 29.700 0.063 0.000 0.772 58 E HN 0.602 nan 8.360 nan 0.000 0.479 59 K N -0.611 119.904 120.400 0.191 0.000 2.361 59 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 59 K C 1.583 178.489 176.600 0.510 0.000 1.032 59 K CA -0.090 56.368 56.287 0.286 0.000 1.048 59 K CB 0.222 32.888 32.500 0.277 0.000 0.842 59 K HN -0.045 nan 8.250 nan 0.000 0.526 60 F N 1.352 121.403 119.950 0.168 0.000 2.206 60 F HA 0.000 4.527 4.527 0.000 0.000 0.298 60 F C 1.810 177.730 175.800 0.200 0.000 1.090 60 F CA 0.706 58.807 58.000 0.168 0.000 1.323 60 F CB -0.450 38.593 39.000 0.071 0.000 1.028 60 F HN -0.093 nan 8.300 nan 0.000 0.492 61 L N -0.765 120.664 121.223 0.343 0.000 2.156 61 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 61 L C 2.402 179.383 176.870 0.186 0.000 1.095 61 L CA 0.866 55.837 54.840 0.217 0.000 0.770 61 L CB -0.517 41.630 42.059 0.147 0.000 0.914 61 L HN -0.031 nan 8.230 nan 0.000 0.439 62 R N -0.726 119.876 120.500 0.170 0.000 2.341 62 R HA -0.124 4.216 4.340 -0.000 0.000 0.213 62 R C -0.292 175.981 176.300 -0.045 0.000 1.082 62 R CA 0.484 56.607 56.100 0.039 0.000 1.017 62 R CB -0.026 30.256 30.300 -0.030 0.000 0.860 62 R HN 0.143 nan 8.270 nan 0.000 0.473 63 Y N 0.195 120.519 120.300 0.039 0.000 2.336 63 Y HA 0.026 4.576 4.550 -0.000 0.000 0.335 63 Y C 1.210 177.120 175.900 0.016 0.000 1.046 63 Y CA -0.591 57.518 58.100 0.016 0.000 1.198 63 Y CB 0.887 39.343 38.460 -0.008 0.000 1.182 63 Y HN -0.020 nan 8.280 nan 0.000 0.502 64 N N 3.036 121.802 118.700 0.111 0.000 2.023 64 N HA -0.161 4.578 4.740 -0.000 0.000 0.200 64 N C -1.246 174.309 175.510 0.075 0.000 1.048 64 N CA 1.607 54.700 53.050 0.073 0.000 0.872 64 N CB -1.003 37.512 38.487 0.047 0.000 1.070 64 N HN 0.630 nan 8.380 nan 0.000 0.441 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.131 63.100 0.051 0.000 0.000 65 P CB 0.000 31.722 31.700 0.037 0.000 0.000