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 3clc_1_B 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 0.000 176.629 176.600 0.049 0.000 0.000 2 E CA 0.000 56.420 56.400 0.034 0.000 0.000 2 E CB 0.000 29.720 29.700 0.033 0.000 0.000 3 S N -0.364 115.368 115.700 0.054 0.000 2.549 3 S HA 0.529 4.999 4.470 -0.001 0.000 0.280 3 S C 0.226 174.887 174.600 0.101 0.000 1.109 3 S CA -0.787 57.467 58.200 0.089 0.000 0.905 3 S CB 1.314 64.565 63.200 0.085 0.000 1.081 3 S HN 0.109 nan 8.310 nan 0.000 0.477 4 F N 2.706 122.669 119.950 0.021 0.000 2.027 4 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 4 F C 1.944 177.761 175.800 0.028 0.000 1.129 4 F CA 2.062 60.073 58.000 0.018 0.000 1.195 4 F CB -0.258 38.750 39.000 0.013 0.000 0.960 4 F HN 0.674 nan 8.300 nan 0.000 0.485 5 L N -0.284 121.060 121.223 0.202 0.000 2.083 5 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 5 L C 2.433 179.321 176.870 0.030 0.000 1.083 5 L CA 1.198 56.119 54.840 0.135 0.000 0.752 5 L CB -0.511 41.668 42.059 0.199 0.000 0.899 5 L HN 0.334 nan 8.230 nan 0.000 0.433 6 L N -0.655 120.587 121.223 0.033 0.000 1.994 6 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 6 L C 2.878 179.743 176.870 -0.007 0.000 1.071 6 L CA 1.789 56.646 54.840 0.029 0.000 0.745 6 L CB -0.463 41.616 42.059 0.033 0.000 0.892 6 L HN 0.419 nan 8.230 nan 0.000 0.431 7 S N -0.664 114.998 115.700 -0.063 0.000 2.383 7 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 7 S C 1.974 176.535 174.600 -0.064 0.000 1.030 7 S CA 0.815 58.975 58.200 -0.067 0.000 1.002 7 S CB -0.235 62.895 63.200 -0.117 0.000 0.829 7 S HN 0.275 nan 8.310 nan 0.000 0.467 8 K N 1.211 121.512 120.400 -0.164 0.000 2.057 8 K HA 0.115 4.434 4.320 -0.001 0.000 0.206 8 K C 2.308 178.928 176.600 0.033 0.000 1.050 8 K CA 1.132 57.347 56.287 -0.120 0.000 0.935 8 K CB -1.273 31.099 32.500 -0.213 0.000 0.715 8 K HN 0.395 nan 8.250 nan 0.000 0.439 9 V N 2.224 122.179 119.914 0.068 0.000 2.295 9 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 9 V C 2.648 178.833 176.094 0.153 0.000 1.049 9 V CA 2.328 64.725 62.300 0.162 0.000 1.024 9 V CB -0.786 31.155 31.823 0.197 0.000 0.648 9 V HN 0.454 nan 8.190 nan 0.000 0.447 10 S N -0.462 115.294 115.700 0.094 0.000 2.402 10 S HA -0.213 4.257 4.470 -0.001 0.000 0.229 10 S C 1.970 176.609 174.600 0.065 0.000 1.021 10 S CA 1.501 59.735 58.200 0.058 0.000 0.974 10 S CB -0.786 62.422 63.200 0.014 0.000 0.800 10 S HN 0.530 nan 8.310 nan 0.000 0.484 11 F N 2.226 122.152 119.950 -0.040 0.000 2.134 11 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 11 F C 2.211 177.983 175.800 -0.046 0.000 1.097 11 F CA 1.370 59.339 58.000 -0.051 0.000 1.264 11 F CB -0.225 38.730 39.000 -0.074 0.000 1.001 11 F HN 0.077 nan 8.300 nan 0.000 0.479 12 V N 0.655 120.669 119.914 0.168 0.000 2.427 12 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 12 V C 2.328 178.438 176.094 0.026 0.000 1.051 12 V CA 1.825 64.148 62.300 0.039 0.000 1.048 12 V CB -0.512 31.223 31.823 -0.147 0.000 0.666 12 V HN 0.346 nan 8.190 nan 0.000 0.456 13 I N -0.037 120.594 120.570 0.102 0.000 2.179 13 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 13 I C 2.568 178.672 176.117 -0.021 0.000 1.088 13 I CA 1.871 63.227 61.300 0.094 0.000 1.357 13 I CB -0.433 37.611 38.000 0.074 0.000 1.051 13 I HN 0.265 nan 8.210 nan 0.000 0.409 14 K N 1.276 121.615 120.400 -0.100 0.000 2.148 14 K HA -0.219 4.101 4.320 -0.001 0.000 0.204 14 K C 2.245 178.725 176.600 -0.199 0.000 1.050 14 K CA 1.271 57.458 56.287 -0.166 0.000 0.942 14 K CB 0.033 32.389 32.500 -0.240 0.000 0.724 14 K HN 0.139 nan 8.250 nan 0.000 0.446 15 K N 0.871 121.127 120.400 -0.241 0.000 2.001 15 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 15 K C 2.058 178.601 176.600 -0.095 0.000 1.048 15 K CA 1.433 57.598 56.287 -0.203 0.000 0.932 15 K CB -0.139 32.267 32.500 -0.157 0.000 0.715 15 K HN 0.118 nan 8.250 nan 0.000 0.437 16 I N 1.009 121.547 120.570 -0.053 0.000 2.163 16 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 16 I C 2.822 178.925 176.117 -0.024 0.000 1.085 16 I CA 1.436 62.725 61.300 -0.019 0.000 1.347 16 I CB -0.363 37.654 38.000 0.027 0.000 1.044 16 I HN 0.285 nan 8.210 nan 0.000 0.408 17 R N 1.366 121.848 120.500 -0.031 0.000 2.096 17 R HA -0.202 4.138 4.340 -0.001 0.000 0.240 17 R C 2.290 178.568 176.300 -0.037 0.000 1.139 17 R CA 1.712 57.794 56.100 -0.030 0.000 0.952 17 R CB -0.287 29.991 30.300 -0.037 0.000 0.854 17 R HN 0.319 nan 8.270 nan 0.000 0.436 18 L N 0.345 121.534 121.223 -0.056 0.000 2.072 18 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 18 L C 2.478 179.325 176.870 -0.039 0.000 1.079 18 L CA 1.335 56.144 54.840 -0.052 0.000 0.752 18 L CB -0.485 41.530 42.059 -0.073 0.000 0.906 18 L HN 0.287 nan 8.230 nan 0.000 0.436 19 E N 0.512 120.689 120.200 -0.039 0.000 2.114 19 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 19 E C 1.770 178.360 176.600 -0.017 0.000 1.008 19 E CA 1.349 57.733 56.400 -0.026 0.000 0.810 19 E CB -0.006 29.680 29.700 -0.023 0.000 0.739 19 E HN 0.412 nan 8.360 nan 0.000 0.456 20 K N -0.746 119.644 120.400 -0.016 0.000 2.444 20 K HA 0.048 4.368 4.320 -0.001 0.000 0.193 20 K C 0.940 177.534 176.600 -0.010 0.000 1.024 20 K CA 0.502 56.783 56.287 -0.010 0.000 1.077 20 K CB 0.693 33.190 32.500 -0.006 0.000 0.833 20 K HN 0.251 nan 8.250 nan 0.000 0.517 21 G N 2.134 110.925 108.800 -0.015 0.000 2.168 21 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 21 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 21 G C 0.134 175.027 174.900 -0.011 0.000 0.997 21 G CA 0.296 45.388 45.100 -0.014 0.000 0.708 21 G HN 0.213 nan 8.290 nan 0.000 0.520 22 M N 1.296 120.889 119.600 -0.011 0.000 2.250 22 M HA 0.409 4.889 4.480 -0.001 0.000 0.344 22 M C 1.299 177.592 176.300 -0.012 0.000 1.150 22 M CA 0.348 55.644 55.300 -0.007 0.000 1.147 22 M CB 0.928 33.526 32.600 -0.003 0.000 1.498 22 M HN 0.409 nan 8.290 nan 0.000 0.461 23 T N -0.983 113.567 114.554 -0.007 0.000 2.902 23 T HA 0.223 4.572 4.350 -0.001 0.000 0.280 23 T C 0.776 175.473 174.700 -0.005 0.000 0.992 23 T CA -0.706 61.388 62.100 -0.010 0.000 1.015 23 T CB 1.114 69.978 68.868 -0.007 0.000 1.044 23 T HN 0.738 nan 8.240 nan 0.000 0.520 24 Q N -0.132 119.662 119.800 -0.009 0.000 2.173 24 Q HA -0.213 4.126 4.340 -0.001 0.000 0.208 24 Q C 2.134 178.142 176.000 0.014 0.000 0.989 24 Q CA 2.150 57.950 55.803 -0.004 0.000 0.872 24 Q CB -0.112 28.620 28.738 -0.010 0.000 0.909 24 Q HN 0.907 nan 8.270 nan 0.000 0.420 25 E N 0.221 120.431 120.200 0.016 0.000 2.086 25 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 25 E C 1.301 177.934 176.600 0.055 0.000 0.975 25 E CA 0.819 57.239 56.400 0.033 0.000 0.813 25 E CB 0.228 29.941 29.700 0.022 0.000 0.768 25 E HN 0.306 nan 8.360 nan 0.000 0.457 26 D N 1.385 121.811 120.400 0.043 0.000 2.269 26 D HA -0.271 4.369 4.640 -0.001 0.000 0.191 26 D C 2.086 178.432 176.300 0.077 0.000 1.007 26 D CA 1.286 55.326 54.000 0.067 0.000 0.855 26 D CB -0.715 40.110 40.800 0.041 0.000 0.979 26 D HN 0.207 nan 8.370 nan 0.000 0.452 27 L N 1.316 122.564 121.223 0.040 0.000 2.034 27 L HA -0.253 4.087 4.340 -0.001 0.000 0.217 27 L C 2.338 179.230 176.870 0.037 0.000 1.077 27 L CA 2.394 57.249 54.840 0.025 0.000 0.769 27 L CB -0.992 41.070 42.059 0.006 0.000 0.890 27 L HN 0.089 nan 8.230 nan 0.000 0.435 28 A N -2.155 120.700 122.820 0.058 0.000 1.969 28 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 28 A C 2.275 179.920 177.584 0.102 0.000 1.169 28 A CA 1.682 53.762 52.037 0.072 0.000 0.635 28 A CB -0.984 18.063 19.000 0.079 0.000 0.810 28 A HN 0.680 nan 8.150 nan 0.000 0.445 29 Y N -0.007 120.295 120.300 0.003 0.000 2.130 29 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 29 Y C 2.352 178.251 175.900 -0.002 0.000 1.124 29 Y CA 1.967 60.067 58.100 0.001 0.000 1.118 29 Y CB -0.180 38.279 38.460 -0.002 0.000 0.994 29 Y HN 0.192 nan 8.280 nan 0.000 0.497 30 K N -0.078 120.333 120.400 0.018 0.000 2.293 30 K HA -0.190 4.130 4.320 -0.001 0.000 0.204 30 K C 1.408 177.919 176.600 -0.147 0.000 1.045 30 K CA 1.646 57.883 56.287 -0.082 0.000 0.933 30 K CB -0.200 32.307 32.500 0.012 0.000 0.736 30 K HN 0.423 nan 8.250 nan 0.000 0.463 31 S N -1.139 114.490 115.700 -0.118 0.000 2.730 31 S HA 0.149 4.618 4.470 -0.001 0.000 0.244 31 S C -0.254 174.288 174.600 -0.098 0.000 1.022 31 S CA -0.425 57.717 58.200 -0.096 0.000 1.014 31 S CB 0.171 63.339 63.200 -0.053 0.000 0.963 31 S HN 0.293 nan 8.310 nan 0.000 0.540 32 N N 0.939 119.552 118.700 -0.146 0.000 2.758 32 N HA -0.097 4.642 4.740 -0.001 0.000 0.248 32 N C -1.006 174.478 175.510 -0.042 0.000 1.076 32 N CA 0.948 53.924 53.050 -0.123 0.000 0.696 32 N CB -1.849 36.559 38.487 -0.132 0.000 0.979 32 N HN 0.647 nan 8.380 nan 0.000 0.550 33 L N -1.125 120.100 121.223 0.003 0.000 2.309 33 L HA 0.471 4.811 4.340 -0.001 0.000 0.261 33 L C 0.498 177.413 176.870 0.074 0.000 1.021 33 L CA -1.105 53.762 54.840 0.045 0.000 0.823 33 L CB 1.331 43.457 42.059 0.111 0.000 1.366 33 L HN -0.069 nan 8.230 nan 0.000 0.423 34 D N -0.082 120.369 120.400 0.086 0.000 2.478 34 D HA -0.002 4.638 4.640 -0.001 0.000 0.234 34 D C 1.212 177.577 176.300 0.108 0.000 1.154 34 D CA 0.267 54.323 54.000 0.094 0.000 0.874 34 D CB 0.844 41.700 40.800 0.094 0.000 1.198 34 D HN 0.407 nan 8.370 nan 0.000 0.455 35 R N 0.772 121.320 120.500 0.080 0.000 2.105 35 R HA -0.161 4.179 4.340 -0.001 0.000 0.239 35 R C 1.818 178.154 176.300 0.060 0.000 1.135 35 R CA 1.692 57.830 56.100 0.062 0.000 0.967 35 R CB -1.133 29.194 30.300 0.045 0.000 0.861 35 R HN 0.554 nan 8.270 nan 0.000 0.442 36 T N -1.649 112.950 114.554 0.075 0.000 2.821 36 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 36 T C 1.834 176.600 174.700 0.110 0.000 1.046 36 T CA 0.789 62.935 62.100 0.077 0.000 1.139 36 T CB -0.524 68.392 68.868 0.080 0.000 0.871 36 T HN 0.244 nan 8.240 nan 0.000 0.454 37 Y N 2.036 122.337 120.300 0.003 0.000 2.145 37 Y HA -0.015 4.535 4.550 -0.001 0.000 0.286 37 Y C 2.287 178.186 175.900 -0.001 0.000 1.145 37 Y CA 0.395 58.496 58.100 0.001 0.000 1.148 37 Y CB -0.533 37.926 38.460 -0.002 0.000 0.981 37 Y HN 0.121 nan 8.280 nan 0.000 0.507 38 I N -0.850 119.711 120.570 -0.015 0.000 2.208 38 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 38 I C 2.731 178.783 176.117 -0.108 0.000 1.097 38 I CA 1.908 63.160 61.300 -0.080 0.000 1.363 38 I CB -1.739 36.253 38.000 -0.013 0.000 1.051 38 I HN 0.272 nan 8.210 nan 0.000 0.413 39 S N 1.085 116.747 115.700 -0.063 0.000 2.359 39 S HA -0.160 4.309 4.470 -0.001 0.000 0.224 39 S C 2.204 176.750 174.600 -0.091 0.000 1.035 39 S CA 1.906 60.072 58.200 -0.058 0.000 1.018 39 S CB -0.753 62.432 63.200 -0.025 0.000 0.876 39 S HN 0.500 nan 8.310 nan 0.000 0.448 40 G N 1.059 109.786 108.800 -0.122 0.000 2.408 40 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.217 40 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.217 40 G C 1.462 176.243 174.900 -0.199 0.000 1.150 40 G CA 0.835 45.854 45.100 -0.136 0.000 0.776 40 G HN 0.576 nan 8.290 nan 0.000 0.542 41 I N 0.345 120.720 120.570 -0.326 0.000 2.163 41 I HA -0.184 3.986 4.170 -0.001 0.000 0.243 41 I C 2.752 178.788 176.117 -0.134 0.000 1.085 41 I CA 1.382 62.525 61.300 -0.261 0.000 1.347 41 I CB -0.130 37.694 38.000 -0.295 0.000 1.044 41 I HN 0.227 nan 8.210 nan 0.000 0.408 42 E N 0.415 120.545 120.200 -0.116 0.000 2.152 42 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 42 E C 1.561 178.126 176.600 -0.059 0.000 0.983 42 E CA 0.486 56.838 56.400 -0.081 0.000 0.818 42 E CB 0.099 29.751 29.700 -0.081 0.000 0.758 42 E HN 0.402 nan 8.360 nan 0.000 0.467 43 R N 1.390 121.856 120.500 -0.057 0.000 2.535 43 R HA 0.020 4.359 4.340 -0.001 0.000 0.233 43 R C 0.516 176.798 176.300 -0.030 0.000 1.202 43 R CA 0.110 56.189 56.100 -0.036 0.000 1.205 43 R CB -0.541 29.741 30.300 -0.030 0.000 1.153 43 R HN 0.058 nan 8.270 nan 0.000 0.512 44 N N 0.110 118.788 118.700 -0.036 0.000 2.644 44 N HA -0.231 4.509 4.740 -0.001 0.000 0.248 44 N C -0.671 174.825 175.510 -0.022 0.000 1.150 44 N CA 1.232 54.269 53.050 -0.023 0.000 0.727 44 N CB -1.118 37.368 38.487 -0.002 0.000 1.091 44 N HN 0.238 nan 8.380 nan 0.000 0.556 45 S N -0.922 114.757 115.700 -0.035 0.000 2.614 45 S HA 0.230 4.699 4.470 -0.001 0.000 0.230 45 S C 0.123 174.711 174.600 -0.019 0.000 0.952 45 S CA -0.244 57.944 58.200 -0.019 0.000 0.949 45 S CB 0.444 63.636 63.200 -0.013 0.000 0.786 45 S HN 0.216 nan 8.310 nan 0.000 0.478 46 R N 1.922 122.395 120.500 -0.044 0.000 2.621 46 R HA 0.362 4.701 4.340 -0.001 0.000 0.284 46 R C -1.217 175.088 176.300 0.007 0.000 0.998 46 R CA -0.641 55.441 56.100 -0.029 0.000 0.895 46 R CB 0.872 31.080 30.300 -0.153 0.000 1.195 46 R HN 0.021 nan 8.270 nan 0.000 0.450 47 N N 3.703 122.441 118.700 0.063 0.000 2.678 47 N HA 0.202 4.942 4.740 -0.001 0.000 0.231 47 N C -0.284 175.291 175.510 0.107 0.000 1.038 47 N CA -0.441 52.653 53.050 0.073 0.000 0.932 47 N CB 0.348 38.874 38.487 0.066 0.000 1.176 47 N HN 0.544 nan 8.380 nan 0.000 0.511 48 L N 0.199 121.485 121.223 0.106 0.000 2.418 48 L HA 0.584 4.924 4.340 -0.001 0.000 0.265 48 L C 0.333 177.261 176.870 0.097 0.000 1.143 48 L CA -0.615 54.308 54.840 0.139 0.000 0.809 48 L CB 0.389 42.536 42.059 0.147 0.000 1.124 48 L HN 0.139 nan 8.230 nan 0.000 0.456 49 T N 1.715 116.321 114.554 0.087 0.000 2.898 49 T HA 0.181 4.531 4.350 -0.001 0.000 0.301 49 T C 1.767 176.497 174.700 0.050 0.000 1.049 49 T CA -0.519 61.615 62.100 0.057 0.000 1.095 49 T CB 0.714 69.604 68.868 0.037 0.000 0.976 49 T HN 0.479 nan 8.240 nan 0.000 0.539 50 I N 2.555 123.154 120.570 0.048 0.000 2.163 50 I HA -0.155 4.015 4.170 -0.001 0.000 0.243 50 I C 2.405 178.534 176.117 0.021 0.000 1.085 50 I CA 1.631 62.960 61.300 0.049 0.000 1.347 50 I CB -1.059 36.977 38.000 0.061 0.000 1.044 50 I HN 0.717 nan 8.210 nan 0.000 0.408 51 K N 0.609 121.018 120.400 0.015 0.000 2.074 51 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 51 K C 2.346 178.940 176.600 -0.011 0.000 1.048 51 K CA 1.758 58.044 56.287 -0.001 0.000 0.926 51 K CB -0.159 32.339 32.500 -0.004 0.000 0.713 51 K HN 0.234 nan 8.250 nan 0.000 0.444 52 S N 1.439 117.142 115.700 0.005 0.000 2.368 52 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 52 S C 1.833 176.423 174.600 -0.017 0.000 1.029 52 S CA 0.569 58.779 58.200 0.017 0.000 0.988 52 S CB -0.146 63.105 63.200 0.085 0.000 0.838 52 S HN 0.256 nan 8.310 nan 0.000 0.462 53 L N 1.457 122.657 121.223 -0.038 0.000 2.013 53 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 53 L C 2.549 179.297 176.870 -0.203 0.000 1.073 53 L CA 1.782 56.539 54.840 -0.139 0.000 0.753 53 L CB -0.472 41.513 42.059 -0.122 0.000 0.890 53 L HN 0.415 nan 8.230 nan 0.000 0.432 54 E N -0.306 119.818 120.200 -0.127 0.000 2.097 54 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 54 E C 2.315 178.845 176.600 -0.117 0.000 1.000 54 E CA 1.407 57.735 56.400 -0.121 0.000 0.804 54 E CB -0.085 29.583 29.700 -0.055 0.000 0.740 54 E HN 0.511 nan 8.360 nan 0.000 0.454 55 L N 0.272 121.443 121.223 -0.086 0.000 2.093 55 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 55 L C 2.339 179.157 176.870 -0.086 0.000 1.085 55 L CA 0.691 55.487 54.840 -0.074 0.000 0.755 55 L CB -0.193 41.836 42.059 -0.050 0.000 0.904 55 L HN 0.208 nan 8.230 nan 0.000 0.435 56 I N -0.932 119.576 120.570 -0.103 0.000 2.315 56 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 56 I C 2.509 178.538 176.117 -0.147 0.000 1.117 56 I CA 1.278 62.513 61.300 -0.109 0.000 1.404 56 I CB -0.100 37.830 38.000 -0.116 0.000 1.071 56 I HN 0.238 nan 8.210 nan 0.000 0.419 57 M N 0.472 119.937 119.600 -0.226 0.000 2.117 57 M HA -0.233 4.247 4.480 -0.001 0.000 0.262 57 M C 2.338 178.566 176.300 -0.120 0.000 1.065 57 M CA 1.770 56.931 55.300 -0.231 0.000 1.114 57 M CB -0.266 32.131 32.600 -0.339 0.000 1.361 57 M HN 0.085 nan 8.290 nan 0.000 0.408 58 K N 0.002 120.340 120.400 -0.103 0.000 2.211 58 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 58 K C 1.776 178.340 176.600 -0.060 0.000 1.050 58 K CA 1.570 57.816 56.287 -0.070 0.000 0.945 58 K CB -0.343 32.117 32.500 -0.066 0.000 0.732 58 K HN 0.332 nan 8.250 nan 0.000 0.451 59 G N 1.412 110.173 108.800 -0.066 0.000 2.394 59 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.214 59 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.214 59 G C 1.334 176.215 174.900 -0.032 0.000 1.176 59 G CA 0.589 45.660 45.100 -0.050 0.000 0.786 59 G HN 0.250 nan 8.290 nan 0.000 0.533 60 L N 0.063 121.267 121.223 -0.033 0.000 2.610 60 L HA 0.195 4.535 4.340 -0.001 0.000 0.232 60 L C 0.825 177.690 176.870 -0.008 0.000 1.149 60 L CA 0.159 54.991 54.840 -0.012 0.000 0.872 60 L CB -0.287 41.774 42.059 0.004 0.000 0.992 60 L HN 0.263 nan 8.230 nan 0.000 0.447 61 E N 0.068 120.258 120.200 -0.017 0.000 2.271 61 E HA -0.197 4.153 4.350 -0.001 0.000 0.223 61 E C -0.720 175.878 176.600 -0.004 0.000 1.223 61 E CA 0.039 56.432 56.400 -0.012 0.000 0.704 61 E CB -0.708 28.989 29.700 -0.005 0.000 1.194 61 E HN 0.151 nan 8.360 nan 0.000 0.375 62 V N 1.065 120.974 119.914 -0.008 0.000 2.841 62 V HA 0.378 4.498 4.120 -0.001 0.000 0.310 62 V C -0.074 176.019 176.094 -0.001 0.000 1.090 62 V CA 0.028 62.333 62.300 0.009 0.000 0.930 62 V CB 2.212 34.058 31.823 0.038 0.000 1.014 62 V HN 0.350 nan 8.190 nan 0.000 0.425 63 S N 2.491 118.200 115.700 0.015 0.000 2.565 63 S HA 0.170 4.640 4.470 -0.001 0.000 0.276 63 S C 0.809 175.419 174.600 0.015 0.000 1.326 63 S CA 0.286 58.496 58.200 0.016 0.000 1.045 63 S CB 0.987 64.206 63.200 0.032 0.000 0.918 63 S HN 0.777 nan 8.310 nan 0.000 0.505 64 D N 2.789 123.189 120.400 -0.001 0.000 2.154 64 D HA -0.197 4.442 4.640 -0.001 0.000 0.190 64 D C 1.915 178.281 176.300 0.110 0.000 1.003 64 D CA 1.747 55.740 54.000 -0.011 0.000 0.849 64 D CB -0.811 40.072 40.800 0.138 0.000 0.942 64 D HN 0.342 nan 8.370 nan 0.000 0.446 65 V N 0.682 120.704 119.914 0.180 0.000 2.215 65 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 65 V C 2.581 178.770 176.094 0.159 0.000 1.054 65 V CA 2.124 64.549 62.300 0.208 0.000 1.012 65 V CB -0.860 31.041 31.823 0.131 0.000 0.639 65 V HN 0.315 nan 8.190 nan 0.000 0.448 66 V N -0.585 119.385 119.914 0.093 0.000 2.568 66 V HA -0.288 3.832 4.120 -0.001 0.000 0.253 66 V C 2.109 178.223 176.094 0.034 0.000 1.072 66 V CA 2.567 64.902 62.300 0.058 0.000 1.084 66 V CB -0.745 31.101 31.823 0.038 0.000 0.676 66 V HN 0.537 nan 8.190 nan 0.000 0.469 67 F N 0.865 120.736 119.950 -0.131 0.000 2.075 67 F HA -0.078 4.449 4.527 -0.001 0.000 0.297 67 F C 1.870 177.557 175.800 -0.188 0.000 1.113 67 F CA 2.246 60.106 58.000 -0.233 0.000 1.218 67 F CB -0.454 38.285 39.000 -0.435 0.000 0.984 67 F HN 0.255 nan 8.300 nan 0.000 0.472 68 F N 1.266 121.309 119.950 0.156 0.000 2.293 68 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 68 F C 2.284 178.056 175.800 -0.047 0.000 1.086 68 F CA 1.236 59.269 58.000 0.054 0.000 1.375 68 F CB -1.037 38.049 39.000 0.144 0.000 1.045 68 F HN 0.130 nan 8.300 nan 0.000 0.516 69 E N -0.509 119.757 120.200 0.110 0.000 2.268 69 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 69 E C 2.088 178.672 176.600 -0.027 0.000 0.995 69 E CA 1.003 57.432 56.400 0.047 0.000 0.836 69 E CB -0.204 29.521 29.700 0.042 0.000 0.763 69 E HN 0.464 nan 8.360 nan 0.000 0.491 70 M N 0.153 119.679 119.600 -0.124 0.000 2.466 70 M HA 0.020 4.500 4.480 -0.001 0.000 0.265 70 M C 2.317 178.507 176.300 -0.183 0.000 1.122 70 M CA 0.386 55.588 55.300 -0.162 0.000 1.157 70 M CB -0.022 32.441 32.600 -0.227 0.000 1.352 70 M HN 0.143 nan 8.290 nan 0.000 0.464 71 L N 1.127 122.186 121.223 -0.273 0.000 1.951 71 L HA -0.301 4.039 4.340 -0.001 0.000 0.222 71 L C 2.400 179.258 176.870 -0.020 0.000 1.078 71 L CA 1.977 56.734 54.840 -0.138 0.000 0.778 71 L CB -0.522 41.533 42.059 -0.007 0.000 0.893 71 L HN 0.259 nan 8.230 nan 0.000 0.436 72 I N -0.209 120.377 120.570 0.027 0.000 2.113 72 I HA -0.449 3.721 4.170 -0.001 0.000 0.242 72 I C 2.594 178.719 176.117 0.013 0.000 1.057 72 I CA 1.826 63.149 61.300 0.038 0.000 1.314 72 I CB -0.393 37.633 38.000 0.043 0.000 1.022 72 I HN 0.303 nan 8.210 nan 0.000 0.408 73 K N -0.086 120.306 120.400 -0.013 0.000 2.097 73 K HA -0.238 4.081 4.320 -0.001 0.000 0.206 73 K C 2.096 178.670 176.600 -0.044 0.000 1.049 73 K CA 1.467 57.739 56.287 -0.026 0.000 0.933 73 K CB -0.113 32.368 32.500 -0.031 0.000 0.717 73 K HN 0.160 nan 8.250 nan 0.000 0.442 74 E N 1.373 121.540 120.200 -0.055 0.000 2.072 74 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 74 E C 1.628 178.173 176.600 -0.091 0.000 0.985 74 E CA 1.038 57.378 56.400 -0.101 0.000 0.801 74 E CB -0.142 29.500 29.700 -0.095 0.000 0.750 74 E HN 0.231 nan 8.360 nan 0.000 0.452 75 I N 0.023 120.588 120.570 -0.009 0.000 2.530 75 I HA -0.225 3.944 4.170 -0.001 0.000 0.257 75 I C 1.194 177.380 176.117 0.116 0.000 1.179 75 I CA 0.448 61.812 61.300 0.108 0.000 1.440 75 I CB -0.044 38.076 38.000 0.200 0.000 1.087 75 I HN 0.141 nan 8.210 nan 0.000 0.440 76 L N 0.542 121.789 121.223 0.041 0.000 2.628 76 L HA 0.027 4.367 4.340 -0.001 0.000 0.229 76 L C 2.120 178.982 176.870 -0.014 0.000 1.137 76 L CA 0.924 55.792 54.840 0.046 0.000 0.909 76 L CB -0.589 41.485 42.059 0.024 0.000 1.137 76 L HN 0.249 nan 8.230 nan 0.000 0.470 77 K N -0.748 119.604 120.400 -0.081 0.000 2.137 77 K HA -0.042 4.278 4.320 -0.001 0.000 0.202 77 K C 0.723 177.067 176.600 -0.427 0.000 1.052 77 K CA 0.162 56.308 56.287 -0.234 0.000 0.961 77 K CB -0.375 32.007 32.500 -0.196 0.000 0.741 77 K HN 0.428 nan 8.250 nan 0.000 0.452 78 H N 0.000 119.051 119.070 -0.032 0.000 0.000 78 H HA 0.000 4.556 4.556 -0.001 0.000 0.000 78 H CA 0.000 56.034 56.048 -0.024 0.000 0.000 78 H CB 0.000 29.756 29.762 -0.009 0.000 0.000 78 H HN 0.000 nan 8.280 nan 0.000 0.000