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 3g5g_1_F DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILKH 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 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.638 176.600 0.063 0.000 0.000 2 E CA 0.000 56.426 56.400 0.044 0.000 0.000 2 E CB 0.000 29.721 29.700 0.035 0.000 0.000 3 S N -0.341 115.397 115.700 0.064 0.000 2.438 3 S HA 0.565 5.035 4.470 -0.000 0.000 0.293 3 S C 0.862 175.530 174.600 0.114 0.000 1.141 3 S CA -0.086 58.169 58.200 0.092 0.000 1.080 3 S CB 0.053 63.295 63.200 0.069 0.000 0.978 3 S HN 0.637 nan 8.310 nan 0.000 0.479 4 F N 5.577 125.535 119.950 0.012 0.000 2.069 4 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 4 F C 1.616 177.425 175.800 0.016 0.000 1.113 4 F CA 1.813 59.817 58.000 0.007 0.000 1.214 4 F CB -0.277 38.724 39.000 0.001 0.000 0.978 4 F HN 0.649 nan 8.300 nan 0.000 0.474 5 L N 0.447 121.742 121.223 0.120 0.000 2.046 5 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 5 L C 2.244 179.086 176.870 -0.047 0.000 1.077 5 L CA 1.607 56.456 54.840 0.014 0.000 0.747 5 L CB -1.084 41.063 42.059 0.146 0.000 0.896 5 L HN 0.380 nan 8.230 nan 0.000 0.432 6 L N -0.809 120.414 121.223 0.000 0.000 2.042 6 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 6 L C 2.675 179.525 176.870 -0.033 0.000 1.076 6 L CA 1.988 56.830 54.840 0.003 0.000 0.749 6 L CB -0.441 41.628 42.059 0.017 0.000 0.893 6 L HN 0.663 nan 8.230 nan 0.000 0.432 7 S N -0.893 114.754 115.700 -0.088 0.000 2.399 7 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 7 S C 1.946 176.482 174.600 -0.108 0.000 1.022 7 S CA 0.642 58.786 58.200 -0.094 0.000 0.983 7 S CB -0.179 62.951 63.200 -0.116 0.000 0.803 7 S HN 0.339 nan 8.310 nan 0.000 0.480 8 K N 1.188 121.444 120.400 -0.241 0.000 2.062 8 K HA 0.148 4.468 4.320 -0.000 0.000 0.205 8 K C 2.304 178.895 176.600 -0.016 0.000 1.051 8 K CA 1.115 57.277 56.287 -0.208 0.000 0.941 8 K CB -1.213 31.077 32.500 -0.350 0.000 0.719 8 K HN 0.380 nan 8.250 nan 0.000 0.440 9 V N 2.090 122.015 119.914 0.019 0.000 2.295 9 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 9 V C 2.656 178.832 176.094 0.137 0.000 1.049 9 V CA 2.294 64.671 62.300 0.129 0.000 1.024 9 V CB -0.782 31.143 31.823 0.171 0.000 0.648 9 V HN 0.447 nan 8.190 nan 0.000 0.447 10 S N -0.200 115.548 115.700 0.080 0.000 2.402 10 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 10 S C 1.996 176.629 174.600 0.055 0.000 1.021 10 S CA 1.620 59.852 58.200 0.053 0.000 0.974 10 S CB -0.781 62.424 63.200 0.009 0.000 0.800 10 S HN 0.531 nan 8.310 nan 0.000 0.484 11 F N 2.286 122.196 119.950 -0.066 0.000 2.095 11 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 11 F C 2.225 177.976 175.800 -0.082 0.000 1.104 11 F CA 1.771 59.724 58.000 -0.078 0.000 1.232 11 F CB -0.420 38.517 39.000 -0.106 0.000 0.987 11 F HN 0.102 nan 8.300 nan 0.000 0.475 12 V N 0.541 120.513 119.914 0.098 0.000 2.427 12 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 12 V C 2.337 178.383 176.094 -0.080 0.000 1.051 12 V CA 1.859 64.112 62.300 -0.078 0.000 1.048 12 V CB -0.529 31.098 31.823 -0.327 0.000 0.666 12 V HN 0.364 nan 8.190 nan 0.000 0.456 13 I N -0.112 120.490 120.570 0.054 0.000 2.163 13 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 13 I C 2.597 178.695 176.117 -0.031 0.000 1.085 13 I CA 1.927 63.284 61.300 0.095 0.000 1.347 13 I CB -0.406 37.649 38.000 0.090 0.000 1.044 13 I HN 0.248 nan 8.210 nan 0.000 0.408 14 K N 1.248 121.579 120.400 -0.114 0.000 2.032 14 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 14 K C 2.255 178.726 176.600 -0.216 0.000 1.048 14 K CA 1.727 57.910 56.287 -0.174 0.000 0.927 14 K CB -0.083 32.272 32.500 -0.241 0.000 0.712 14 K HN 0.119 nan 8.250 nan 0.000 0.441 15 K N 0.726 120.934 120.400 -0.321 0.000 2.032 15 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 15 K C 2.070 178.586 176.600 -0.140 0.000 1.048 15 K CA 1.793 57.912 56.287 -0.280 0.000 0.927 15 K CB -0.147 32.162 32.500 -0.319 0.000 0.712 15 K HN 0.158 nan 8.250 nan 0.000 0.441 16 I N 0.523 121.037 120.570 -0.095 0.000 2.252 16 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 16 I C 2.736 178.834 176.117 -0.032 0.000 1.102 16 I CA 1.037 62.312 61.300 -0.041 0.000 1.385 16 I CB -0.306 37.700 38.000 0.010 0.000 1.064 16 I HN 0.251 nan 8.210 nan 0.000 0.414 17 R N 1.461 121.939 120.500 -0.037 0.000 2.094 17 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 17 R C 2.323 178.600 176.300 -0.039 0.000 1.137 17 R CA 1.844 57.926 56.100 -0.030 0.000 0.943 17 R CB -0.355 29.923 30.300 -0.036 0.000 0.850 17 R HN 0.306 nan 8.270 nan 0.000 0.433 18 L N 0.201 121.387 121.223 -0.062 0.000 2.093 18 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 18 L C 2.453 179.297 176.870 -0.044 0.000 1.085 18 L CA 1.484 56.289 54.840 -0.058 0.000 0.755 18 L CB -0.479 41.532 42.059 -0.080 0.000 0.904 18 L HN 0.347 nan 8.230 nan 0.000 0.435 19 E N 0.150 120.323 120.200 -0.046 0.000 2.085 19 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 19 E C 1.826 178.415 176.600 -0.019 0.000 0.994 19 E CA 0.994 57.376 56.400 -0.031 0.000 0.801 19 E CB 0.127 29.809 29.700 -0.030 0.000 0.743 19 E HN 0.230 nan 8.360 nan 0.000 0.453 20 K N -0.499 119.892 120.400 -0.015 0.000 2.555 20 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 20 K C 0.999 177.596 176.600 -0.006 0.000 1.032 20 K CA 0.794 57.078 56.287 -0.006 0.000 1.004 20 K CB 0.210 32.711 32.500 0.001 0.000 0.804 20 K HN 0.311 nan 8.250 nan 0.000 0.496 21 G N 1.866 110.658 108.800 -0.012 0.000 2.198 21 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 21 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 21 G C -0.002 174.893 174.900 -0.008 0.000 1.025 21 G CA 0.412 45.505 45.100 -0.012 0.000 0.769 21 G HN 0.266 nan 8.290 nan 0.000 0.507 22 M N 1.155 120.751 119.600 -0.007 0.000 2.363 22 M HA 0.495 4.975 4.480 -0.000 0.000 0.343 22 M C 1.044 177.340 176.300 -0.006 0.000 1.165 22 M CA -0.273 55.028 55.300 0.001 0.000 1.046 22 M CB 1.639 34.246 32.600 0.011 0.000 1.648 22 M HN 0.358 nan 8.290 nan 0.000 0.452 23 T N -1.350 113.204 114.554 -0.001 0.000 2.788 23 T HA 0.217 4.567 4.350 -0.000 0.000 0.280 23 T C 0.817 175.520 174.700 0.004 0.000 0.984 23 T CA -0.595 61.502 62.100 -0.004 0.000 0.972 23 T CB 0.904 69.769 68.868 -0.005 0.000 1.039 23 T HN 0.744 nan 8.240 nan 0.000 0.530 24 Q N 0.120 119.921 119.800 0.001 0.000 2.096 24 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 24 Q C 2.185 178.203 176.000 0.030 0.000 0.982 24 Q CA 1.971 57.779 55.803 0.009 0.000 0.850 24 Q CB -0.245 28.494 28.738 0.001 0.000 0.901 24 Q HN 0.763 nan 8.270 nan 0.000 0.422 25 E N 0.865 121.083 120.200 0.029 0.000 2.110 25 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 25 E C 1.585 178.232 176.600 0.078 0.000 0.988 25 E CA 1.258 57.685 56.400 0.045 0.000 0.804 25 E CB -0.116 29.596 29.700 0.021 0.000 0.745 25 E HN 0.304 nan 8.360 nan 0.000 0.458 26 D N 0.073 120.509 120.400 0.061 0.000 2.123 26 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 26 D C 1.895 178.271 176.300 0.127 0.000 0.992 26 D CA 0.732 54.790 54.000 0.096 0.000 0.833 26 D CB -0.247 40.586 40.800 0.054 0.000 0.954 26 D HN 0.094 nan 8.370 nan 0.000 0.455 27 L N 0.912 122.179 121.223 0.074 0.000 2.056 27 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 27 L C 2.156 179.062 176.870 0.060 0.000 1.078 27 L CA 1.544 56.416 54.840 0.054 0.000 0.749 27 L CB -0.931 41.145 42.059 0.028 0.000 0.901 27 L HN -0.035 nan 8.230 nan 0.000 0.433 28 A N -0.933 121.933 122.820 0.076 0.000 1.873 28 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 28 A C 2.367 180.000 177.584 0.082 0.000 1.193 28 A CA 2.206 54.291 52.037 0.081 0.000 0.629 28 A CB -1.449 17.604 19.000 0.089 0.000 0.826 28 A HN 0.658 nan 8.150 nan 0.000 0.447 29 Y N 0.361 120.665 120.300 0.007 0.000 2.128 29 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 29 Y C 2.098 177.998 175.900 -0.000 0.000 1.154 29 Y CA 2.356 60.457 58.100 0.002 0.000 1.149 29 Y CB -0.012 38.448 38.460 -0.000 0.000 0.976 29 Y HN 0.108 nan 8.280 nan 0.000 0.505 30 K N -0.025 120.306 120.400 -0.115 0.000 2.365 30 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 30 K C 1.950 178.456 176.600 -0.156 0.000 1.045 30 K CA 1.118 57.291 56.287 -0.190 0.000 0.962 30 K CB -0.109 32.379 32.500 -0.019 0.000 0.759 30 K HN 0.295 nan 8.250 nan 0.000 0.469 31 S N 0.468 116.109 115.700 -0.098 0.000 2.503 31 S HA -0.040 4.430 4.470 -0.000 0.000 0.215 31 S C 0.558 175.109 174.600 -0.081 0.000 1.003 31 S CA 0.341 58.500 58.200 -0.068 0.000 0.910 31 S CB -0.058 63.133 63.200 -0.015 0.000 0.790 31 S HN 0.494 nan 8.310 nan 0.000 0.514 32 N N 0.123 118.758 118.700 -0.107 0.000 2.901 32 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 32 N C -0.590 174.889 175.510 -0.053 0.000 1.044 32 N CA 0.525 53.522 53.050 -0.089 0.000 0.847 32 N CB -1.969 36.465 38.487 -0.090 0.000 1.127 32 N HN 0.358 nan 8.380 nan 0.000 0.562 33 L N -0.545 120.667 121.223 -0.019 0.000 2.304 33 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 33 L C 0.620 177.513 176.870 0.038 0.000 1.010 33 L CA -1.035 53.806 54.840 0.003 0.000 0.813 33 L CB 0.906 43.008 42.059 0.072 0.000 1.315 33 L HN 0.112 nan 8.230 nan 0.000 0.445 34 D N 0.104 120.534 120.400 0.051 0.000 2.345 34 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 34 D C 0.864 177.232 176.300 0.113 0.000 1.108 34 D CA -0.152 53.891 54.000 0.073 0.000 0.894 34 D CB 1.389 42.227 40.800 0.062 0.000 1.203 34 D HN 0.421 nan 8.370 nan 0.000 0.430 35 R N 0.610 121.159 120.500 0.082 0.000 2.091 35 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 35 R C 2.109 178.451 176.300 0.069 0.000 1.136 35 R CA 1.792 57.934 56.100 0.070 0.000 0.959 35 R CB -0.746 29.584 30.300 0.050 0.000 0.856 35 R HN 0.530 nan 8.270 nan 0.000 0.437 36 T N -1.494 113.106 114.554 0.078 0.000 2.833 36 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 36 T C 1.807 176.566 174.700 0.098 0.000 1.054 36 T CA 0.999 63.142 62.100 0.072 0.000 1.135 36 T CB -0.438 68.472 68.868 0.069 0.000 0.869 36 T HN 0.302 nan 8.240 nan 0.000 0.466 37 Y N 1.739 122.041 120.300 0.003 0.000 2.200 37 Y HA 0.069 4.619 4.550 -0.000 0.000 0.290 37 Y C 2.118 178.018 175.900 0.001 0.000 1.137 37 Y CA 0.567 58.669 58.100 0.002 0.000 1.163 37 Y CB -0.305 38.154 38.460 -0.001 0.000 0.988 37 Y HN 0.082 nan 8.280 nan 0.000 0.518 38 I N -0.778 119.811 120.570 0.033 0.000 2.142 38 I HA -0.306 3.863 4.170 -0.000 0.000 0.240 38 I C 2.697 178.765 176.117 -0.082 0.000 1.078 38 I CA 1.792 63.063 61.300 -0.047 0.000 1.343 38 I CB -1.703 36.311 38.000 0.023 0.000 1.046 38 I HN 0.243 nan 8.210 nan 0.000 0.405 39 S N 0.861 116.538 115.700 -0.037 0.000 2.372 39 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 39 S C 2.155 176.717 174.600 -0.063 0.000 1.044 39 S CA 2.034 60.212 58.200 -0.037 0.000 1.050 39 S CB -0.744 62.451 63.200 -0.010 0.000 0.901 39 S HN 0.574 nan 8.310 nan 0.000 0.447 40 G N 0.866 109.615 108.800 -0.085 0.000 2.418 40 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 40 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 40 G C 1.435 176.242 174.900 -0.154 0.000 1.158 40 G CA 0.873 45.911 45.100 -0.103 0.000 0.771 40 G HN 0.572 nan 8.290 nan 0.000 0.545 41 I N 0.535 120.951 120.570 -0.255 0.000 2.179 41 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 41 I C 2.693 178.738 176.117 -0.120 0.000 1.088 41 I CA 1.254 62.413 61.300 -0.235 0.000 1.357 41 I CB -0.155 37.651 38.000 -0.324 0.000 1.051 41 I HN 0.237 nan 8.210 nan 0.000 0.409 42 E N 0.072 120.214 120.200 -0.097 0.000 2.338 42 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 42 E C 2.017 178.592 176.600 -0.042 0.000 1.007 42 E CA 0.443 56.806 56.400 -0.061 0.000 0.849 42 E CB 0.008 29.671 29.700 -0.061 0.000 0.774 42 E HN 0.381 nan 8.360 nan 0.000 0.506 43 R N 0.440 120.911 120.500 -0.048 0.000 2.300 43 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 43 R C 0.158 176.443 176.300 -0.026 0.000 0.920 43 R CA 0.103 56.184 56.100 -0.031 0.000 1.046 43 R CB 0.129 30.410 30.300 -0.030 0.000 0.984 43 R HN 0.199 nan 8.270 nan 0.000 0.493 44 N N 0.164 118.841 118.700 -0.038 0.000 2.776 44 N HA -0.154 4.586 4.740 -0.000 0.000 0.250 44 N C 0.035 175.531 175.510 -0.023 0.000 1.112 44 N CA 0.840 53.873 53.050 -0.028 0.000 0.733 44 N CB -0.984 37.496 38.487 -0.010 0.000 1.097 44 N HN 0.277 nan 8.380 nan 0.000 0.558 45 S N -1.176 114.504 115.700 -0.034 0.000 2.650 45 S HA 0.212 4.682 4.470 -0.000 0.000 0.240 45 S C 0.248 174.837 174.600 -0.017 0.000 1.007 45 S CA -0.594 57.595 58.200 -0.018 0.000 0.984 45 S CB 0.771 63.964 63.200 -0.011 0.000 0.910 45 S HN 0.180 nan 8.310 nan 0.000 0.509 46 R N 1.255 121.728 120.500 -0.045 0.000 2.803 46 R HA 0.527 4.867 4.340 -0.000 0.000 0.276 46 R C -0.967 175.327 176.300 -0.010 0.000 0.978 46 R CA -0.758 55.332 56.100 -0.017 0.000 0.939 46 R CB 0.355 30.611 30.300 -0.072 0.000 1.179 46 R HN 0.130 nan 8.270 nan 0.000 0.472 47 N N 0.765 119.490 118.700 0.041 0.000 2.408 47 N HA 0.349 5.089 4.740 -0.000 0.000 0.260 47 N C -1.090 174.469 175.510 0.082 0.000 1.242 47 N CA -0.542 52.536 53.050 0.046 0.000 0.959 47 N CB 0.761 39.279 38.487 0.052 0.000 1.201 47 N HN 0.465 nan 8.380 nan 0.000 0.511 48 L N 0.462 121.732 121.223 0.078 0.000 2.410 48 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 48 L C -0.078 176.854 176.870 0.103 0.000 0.983 48 L CA -0.470 54.440 54.840 0.116 0.000 0.822 48 L CB 1.387 43.474 42.059 0.047 0.000 1.285 48 L HN 0.718 nan 8.230 nan 0.000 0.409 49 T N 1.500 116.123 114.554 0.114 0.000 2.874 49 T HA 0.326 4.676 4.350 -0.000 0.000 0.281 49 T C 1.453 176.189 174.700 0.060 0.000 0.994 49 T CA -0.719 61.425 62.100 0.072 0.000 1.015 49 T CB 0.714 69.613 68.868 0.053 0.000 1.028 49 T HN 0.485 nan 8.240 nan 0.000 0.523 50 I N 0.766 121.365 120.570 0.049 0.000 2.286 50 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 50 I C 2.438 178.569 176.117 0.024 0.000 1.115 50 I CA 1.527 62.854 61.300 0.046 0.000 1.392 50 I CB -1.201 36.828 38.000 0.048 0.000 1.065 50 I HN 0.786 nan 8.210 nan 0.000 0.418 51 K N 0.448 120.859 120.400 0.017 0.000 2.097 51 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 51 K C 2.283 178.881 176.600 -0.004 0.000 1.049 51 K CA 1.509 57.796 56.287 0.001 0.000 0.933 51 K CB -0.093 32.404 32.500 -0.006 0.000 0.717 51 K HN 0.182 nan 8.250 nan 0.000 0.442 52 S N 1.571 117.283 115.700 0.020 0.000 2.383 52 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 52 S C 1.793 176.408 174.600 0.024 0.000 1.026 52 S CA 0.668 58.895 58.200 0.047 0.000 0.981 52 S CB -0.138 63.151 63.200 0.148 0.000 0.818 52 S HN 0.258 nan 8.310 nan 0.000 0.472 53 L N 1.383 122.603 121.223 -0.005 0.000 2.046 53 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 53 L C 2.608 179.381 176.870 -0.162 0.000 1.077 53 L CA 1.733 56.513 54.840 -0.099 0.000 0.747 53 L CB -0.411 41.586 42.059 -0.103 0.000 0.896 53 L HN 0.410 nan 8.230 nan 0.000 0.432 54 E N -0.090 120.051 120.200 -0.099 0.000 2.077 54 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 54 E C 2.358 178.905 176.600 -0.088 0.000 0.989 54 E CA 1.083 57.425 56.400 -0.097 0.000 0.800 54 E CB -0.046 29.628 29.700 -0.043 0.000 0.746 54 E HN 0.526 nan 8.360 nan 0.000 0.452 55 L N 0.586 121.772 121.223 -0.061 0.000 2.083 55 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 55 L C 2.487 179.321 176.870 -0.060 0.000 1.083 55 L CA 0.913 55.721 54.840 -0.053 0.000 0.752 55 L CB -0.365 41.671 42.059 -0.037 0.000 0.899 55 L HN 0.260 nan 8.230 nan 0.000 0.433 56 I N -0.592 119.937 120.570 -0.068 0.000 2.179 56 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 56 I C 2.585 178.635 176.117 -0.112 0.000 1.088 56 I CA 1.528 62.784 61.300 -0.074 0.000 1.357 56 I CB -0.219 37.740 38.000 -0.068 0.000 1.051 56 I HN 0.264 nan 8.210 nan 0.000 0.409 57 M N 0.071 119.554 119.600 -0.195 0.000 2.213 57 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 57 M C 2.352 178.593 176.300 -0.099 0.000 1.062 57 M CA 1.526 56.707 55.300 -0.198 0.000 1.105 57 M CB -0.393 32.014 32.600 -0.321 0.000 1.385 57 M HN 0.125 nan 8.290 nan 0.000 0.417 58 K N 0.536 120.884 120.400 -0.086 0.000 2.057 58 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 58 K C 1.958 178.529 176.600 -0.047 0.000 1.050 58 K CA 1.597 57.850 56.287 -0.057 0.000 0.935 58 K CB -0.330 32.136 32.500 -0.056 0.000 0.715 58 K HN 0.402 nan 8.250 nan 0.000 0.439 59 G N 1.210 109.981 108.800 -0.050 0.000 2.422 59 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 59 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 59 G C 1.483 176.373 174.900 -0.016 0.000 1.140 59 G CA 0.339 45.417 45.100 -0.037 0.000 0.775 59 G HN 0.244 nan 8.290 nan 0.000 0.545 60 L N -0.221 120.992 121.223 -0.017 0.000 2.554 60 L HA 0.163 4.503 4.340 -0.000 0.000 0.226 60 L C 0.741 177.613 176.870 0.003 0.000 1.137 60 L CA 0.106 54.946 54.840 0.000 0.000 0.863 60 L CB -0.272 41.795 42.059 0.013 0.000 0.985 60 L HN 0.271 nan 8.230 nan 0.000 0.451 61 E N 0.053 120.249 120.200 -0.007 0.000 2.228 61 E HA -0.214 4.136 4.350 -0.000 0.000 0.213 61 E C -0.482 176.122 176.600 0.006 0.000 1.282 61 E CA 0.139 56.537 56.400 -0.003 0.000 0.707 61 E CB -1.108 28.594 29.700 0.002 0.000 1.150 61 E HN 0.164 nan 8.360 nan 0.000 0.362 62 V N 1.031 120.949 119.914 0.007 0.000 2.735 62 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 62 V C 0.094 176.200 176.094 0.021 0.000 1.061 62 V CA 0.092 62.409 62.300 0.028 0.000 0.913 62 V CB 2.217 34.081 31.823 0.068 0.000 1.005 62 V HN 0.383 nan 8.190 nan 0.000 0.428 63 S N 3.687 119.409 115.700 0.038 0.000 2.592 63 S HA 0.227 4.697 4.470 -0.000 0.000 0.271 63 S C 0.747 175.386 174.600 0.065 0.000 1.326 63 S CA -0.197 58.029 58.200 0.044 0.000 1.024 63 S CB 1.106 64.337 63.200 0.052 0.000 0.921 63 S HN 0.771 nan 8.310 nan 0.000 0.527 64 D N 1.505 121.953 120.400 0.081 0.000 2.106 64 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 64 D C 2.092 178.561 176.300 0.281 0.000 0.997 64 D CA 1.334 55.430 54.000 0.159 0.000 0.834 64 D CB -0.686 40.261 40.800 0.245 0.000 0.956 64 D HN 0.389 nan 8.370 nan 0.000 0.448 65 V N 1.340 121.393 119.914 0.231 0.000 2.255 65 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 65 V C 2.735 178.934 176.094 0.175 0.000 1.051 65 V CA 1.852 64.286 62.300 0.222 0.000 1.018 65 V CB -0.769 31.136 31.823 0.137 0.000 0.641 65 V HN 0.163 nan 8.190 nan 0.000 0.445 66 V N -0.486 119.497 119.914 0.114 0.000 2.332 66 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 66 V C 2.194 178.316 176.094 0.046 0.000 1.055 66 V CA 2.594 64.937 62.300 0.072 0.000 1.038 66 V CB -0.766 31.084 31.823 0.046 0.000 0.651 66 V HN 0.489 nan 8.190 nan 0.000 0.450 67 F N 0.761 120.646 119.950 -0.109 0.000 2.095 67 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 67 F C 1.914 177.564 175.800 -0.251 0.000 1.104 67 F CA 2.511 60.363 58.000 -0.246 0.000 1.232 67 F CB -0.392 38.342 39.000 -0.445 0.000 0.987 67 F HN 0.263 nan 8.300 nan 0.000 0.475 68 F N 0.555 120.632 119.950 0.212 0.000 2.325 68 F HA -0.043 4.484 4.527 0.000 0.000 0.299 68 F C 2.385 178.190 175.800 0.008 0.000 1.090 68 F CA 1.262 59.333 58.000 0.118 0.000 1.392 68 F CB -0.974 38.123 39.000 0.161 0.000 1.053 68 F HN 0.017 nan 8.300 nan 0.000 0.521 69 E N -0.035 120.257 120.200 0.153 0.000 2.077 69 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 69 E C 2.264 178.865 176.600 0.003 0.000 0.989 69 E CA 1.205 57.651 56.400 0.077 0.000 0.800 69 E CB -0.133 29.605 29.700 0.063 0.000 0.746 69 E HN 0.333 nan 8.360 nan 0.000 0.452 70 M N 0.154 119.705 119.600 -0.082 0.000 2.175 70 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 70 M C 2.313 178.521 176.300 -0.155 0.000 1.063 70 M CA 0.947 56.164 55.300 -0.139 0.000 1.119 70 M CB -0.097 32.363 32.600 -0.233 0.000 1.377 70 M HN 0.251 nan 8.290 nan 0.000 0.415 71 L N 0.423 121.521 121.223 -0.208 0.000 2.017 71 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 71 L C 2.266 179.129 176.870 -0.013 0.000 1.073 71 L CA 1.621 56.388 54.840 -0.122 0.000 0.745 71 L CB -0.270 41.784 42.059 -0.007 0.000 0.894 71 L HN 0.292 nan 8.230 nan 0.000 0.432 72 I N -0.173 120.418 120.570 0.036 0.000 2.142 72 I HA -0.371 3.799 4.170 -0.000 0.000 0.240 72 I C 2.557 178.689 176.117 0.025 0.000 1.078 72 I CA 1.365 62.695 61.300 0.049 0.000 1.343 72 I CB -0.270 37.768 38.000 0.062 0.000 1.046 72 I HN 0.201 nan 8.210 nan 0.000 0.405 73 K N 0.535 120.941 120.400 0.009 0.000 2.089 73 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 73 K C 2.081 178.674 176.600 -0.012 0.000 1.048 73 K CA 1.871 58.161 56.287 0.004 0.000 0.926 73 K CB -0.055 32.444 32.500 -0.001 0.000 0.714 73 K HN 0.083 nan 8.250 nan 0.000 0.448 74 E N 0.551 120.727 120.200 -0.039 0.000 2.072 74 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 74 E C 1.680 178.223 176.600 -0.096 0.000 0.985 74 E CA 1.147 57.488 56.400 -0.100 0.000 0.801 74 E CB -0.057 29.571 29.700 -0.120 0.000 0.750 74 E HN 0.325 nan 8.360 nan 0.000 0.452 75 I N -0.122 120.432 120.570 -0.027 0.000 2.493 75 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 75 I C 1.493 177.664 176.117 0.090 0.000 1.160 75 I CA 0.308 61.645 61.300 0.061 0.000 1.445 75 I CB -0.017 38.053 38.000 0.117 0.000 1.086 75 I HN 0.165 nan 8.210 nan 0.000 0.433 76 L N 0.444 121.698 121.223 0.051 0.000 2.313 76 L HA 0.023 4.363 4.340 -0.000 0.000 0.214 76 L C 1.179 178.094 176.870 0.075 0.000 1.119 76 L CA 1.029 55.906 54.840 0.060 0.000 0.809 76 L CB -0.895 41.193 42.059 0.047 0.000 0.933 76 L HN 0.063 nan 8.230 nan 0.000 0.449 77 K N 0.368 120.792 120.400 0.039 0.000 2.527 77 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 77 K C -0.008 176.611 176.600 0.032 0.000 0.981 77 K CA 0.360 56.657 56.287 0.017 0.000 1.009 77 K CB 0.280 32.718 32.500 -0.102 0.000 0.895 77 K HN 0.384 nan 8.250 nan 0.000 0.493 78 H N 0.000 119.061 119.070 -0.014 0.000 0.000 78 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 78 H CA 0.000 56.043 56.048 -0.008 0.000 0.000 78 H CB 0.000 29.758 29.762 -0.007 0.000 0.000 78 H HN 0.000 nan 8.280 nan 0.000 0.000