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 3b6f_1_E DATA FIRST_RESID 31 DATA SEQUENCE ATGGVKKPHR YRPGTVALRE IRRYQKSTEL LIRKLPFQRL VREIAQDFKT DATA SEQUENCE DLRFQSSAVM ALQEASEAYL VALFEDTNLC AIHAKRVTIM PKDIQLARRI DATA SEQUENCE RGERA 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.581 177.584 -0.004 0.000 1.274 31 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 31 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 32 T N -0.406 114.145 114.554 -0.005 0.000 4.165 32 T HA 0.339 4.689 4.350 -0.001 0.000 0.359 32 T C -0.202 174.495 174.700 -0.007 0.000 0.758 32 T CA 0.736 62.833 62.100 -0.006 0.000 2.009 32 T CB -1.498 67.368 68.868 -0.005 0.000 1.844 32 T HN 2.185 nan 8.240 nan 0.000 0.943 33 G N -0.035 108.760 108.800 -0.008 0.000 3.332 33 G HA2 0.593 4.552 3.960 -0.001 0.000 0.300 33 G HA3 0.593 4.552 3.960 -0.001 0.000 0.300 33 G C 0.119 175.012 174.900 -0.011 0.000 2.973 33 G CA 0.214 45.309 45.100 -0.009 0.000 0.684 33 G HN 1.201 nan 8.290 nan 0.000 0.317 34 G N 0.432 109.224 108.800 -0.012 0.000 4.783 34 G HA2 0.471 4.431 3.960 -0.001 0.000 0.225 34 G HA3 0.471 4.431 3.960 -0.001 0.000 0.225 34 G C 0.705 175.594 174.900 -0.018 0.000 1.572 34 G CA 0.811 45.902 45.100 -0.015 0.000 1.037 34 G HN 1.648 nan 8.290 nan 0.000 0.487 35 V N -0.594 119.309 119.914 -0.018 0.000 0.688 35 V HA -0.370 3.750 4.120 -0.001 0.000 0.092 35 V C 1.286 177.369 176.094 -0.019 0.000 0.817 35 V CA 2.448 64.737 62.300 -0.020 0.000 3.106 35 V CB -1.404 30.404 31.823 -0.026 0.000 0.213 35 V HN 0.710 nan 8.190 nan 0.000 0.135 36 K N -1.399 118.987 120.400 -0.023 0.000 2.047 36 K HA 0.640 4.959 4.320 -0.001 0.000 0.244 36 K C 0.560 177.146 176.600 -0.023 0.000 1.048 36 K CA -0.660 55.615 56.287 -0.020 0.000 0.871 36 K CB 0.812 33.301 32.500 -0.018 0.000 1.445 36 K HN 0.317 nan 8.250 nan 0.000 0.514 37 K N -0.123 120.266 120.400 -0.018 0.000 2.403 37 K HA 0.273 4.592 4.320 -0.001 0.000 0.199 37 K C -1.743 174.851 176.600 -0.010 0.000 1.199 37 K CA 0.074 56.352 56.287 -0.015 0.000 0.924 37 K CB -0.560 31.936 32.500 -0.006 0.000 1.137 37 K HN 0.433 nan 8.250 nan 0.000 0.510 38 P HA -0.032 nan 4.420 nan 0.000 0.266 38 P C -0.346 176.958 177.300 0.007 0.000 1.195 38 P CA 0.219 63.327 63.100 0.014 0.000 0.768 38 P CB 0.247 31.954 31.700 0.012 0.000 0.838 39 H N 4.202 123.228 119.070 -0.074 0.000 2.690 39 H HA 0.321 4.877 4.556 -0.001 0.000 0.314 39 H C -0.233 175.002 175.328 -0.154 0.000 1.069 39 H CA 0.091 56.057 56.048 -0.137 0.000 1.436 39 H CB 0.489 30.154 29.762 -0.161 0.000 1.462 39 H HN 0.341 nan 8.280 nan 0.000 0.511 40 R N 4.572 124.920 120.500 -0.253 0.000 2.621 40 R HA 0.196 4.536 4.340 -0.001 0.000 0.284 40 R C -1.020 175.143 176.300 -0.228 0.000 0.998 40 R CA -0.814 55.225 56.100 -0.102 0.000 0.895 40 R CB 1.804 32.079 30.300 -0.042 0.000 1.195 40 R HN 0.501 nan 8.270 nan 0.000 0.450 41 Y N 1.404 121.746 120.300 0.070 0.000 2.304 41 Y HA 0.249 4.798 4.550 -0.001 0.000 0.327 41 Y C 1.128 177.036 175.900 0.013 0.000 1.209 41 Y CA -0.228 57.902 58.100 0.051 0.000 1.299 41 Y CB 0.741 39.256 38.460 0.091 0.000 1.249 41 Y HN 0.236 nan 8.280 nan 0.000 0.519 42 R N 2.866 123.466 120.500 0.166 0.000 2.734 42 R HA 0.077 4.416 4.340 -0.001 0.000 0.266 42 R C -2.436 173.914 176.300 0.083 0.000 1.044 42 R CA -1.482 54.669 56.100 0.085 0.000 1.128 42 R CB -0.228 30.109 30.300 0.062 0.000 1.010 42 R HN 0.344 nan 8.270 nan 0.000 0.461 43 P HA 0.005 nan 4.420 nan 0.000 0.260 43 P C 0.331 177.650 177.300 0.033 0.000 1.207 43 P CA 0.928 64.051 63.100 0.039 0.000 0.780 43 P CB 0.554 32.268 31.700 0.023 0.000 0.789 44 G N 2.623 111.443 108.800 0.032 0.000 2.201 44 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.212 44 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.212 44 G C 0.972 175.883 174.900 0.019 0.000 0.994 44 G CA 0.308 45.421 45.100 0.021 0.000 0.644 44 G HN 0.438 nan 8.290 nan 0.000 0.508 45 T N 0.679 115.251 114.554 0.031 0.000 3.088 45 T HA 0.222 4.572 4.350 -0.001 0.000 0.259 45 T C 2.270 176.943 174.700 -0.045 0.000 1.122 45 T CA 1.263 63.372 62.100 0.015 0.000 1.095 45 T CB 0.437 69.346 68.868 0.068 0.000 0.930 45 T HN 0.310 nan 8.240 nan 0.000 0.508 46 V N 1.166 121.060 119.914 -0.034 0.000 2.725 46 V HA 0.118 4.237 4.120 -0.001 0.000 0.247 46 V C 2.832 178.912 176.094 -0.022 0.000 1.058 46 V CA 1.000 63.262 62.300 -0.064 0.000 1.080 46 V CB -0.943 30.859 31.823 -0.036 0.000 0.713 46 V HN 0.474 nan 8.190 nan 0.000 0.465 47 A N 0.717 123.538 122.820 0.002 0.000 1.858 47 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 47 A C 2.206 179.798 177.584 0.013 0.000 1.190 47 A CA 1.881 53.928 52.037 0.017 0.000 0.617 47 A CB -0.597 18.411 19.000 0.013 0.000 0.827 47 A HN 0.471 nan 8.150 nan 0.000 0.443 48 L N -1.062 120.160 121.223 -0.001 0.000 2.012 48 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 48 L C 2.796 179.652 176.870 -0.023 0.000 1.073 48 L CA 1.894 56.730 54.840 -0.006 0.000 0.748 48 L CB -0.528 41.526 42.059 -0.008 0.000 0.891 48 L HN 0.457 nan 8.230 nan 0.000 0.431 49 R N 0.214 120.685 120.500 -0.047 0.000 2.117 49 R HA -0.204 4.136 4.340 -0.001 0.000 0.243 49 R C 2.065 178.318 176.300 -0.079 0.000 1.143 49 R CA 1.759 57.811 56.100 -0.080 0.000 0.968 49 R CB -0.025 30.198 30.300 -0.129 0.000 0.863 49 R HN 0.478 nan 8.270 nan 0.000 0.444 50 E N -0.112 120.068 120.200 -0.034 0.000 2.075 50 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 50 E C 2.107 178.732 176.600 0.041 0.000 0.969 50 E CA 0.779 57.173 56.400 -0.010 0.000 0.815 50 E CB -0.007 29.788 29.700 0.158 0.000 0.776 50 E HN 0.307 nan 8.360 nan 0.000 0.457 51 I N 1.260 121.873 120.570 0.071 0.000 2.087 51 I HA -0.375 3.794 4.170 -0.001 0.000 0.240 51 I C 2.480 178.616 176.117 0.032 0.000 1.054 51 I CA 1.410 62.757 61.300 0.078 0.000 1.311 51 I CB -0.311 37.719 38.000 0.050 0.000 1.024 51 I HN 0.049 nan 8.210 nan 0.000 0.402 52 R N -0.255 120.240 120.500 -0.008 0.000 2.204 52 R HA -0.249 4.090 4.340 -0.001 0.000 0.253 52 R C 2.392 178.652 176.300 -0.067 0.000 1.172 52 R CA 1.598 57.679 56.100 -0.033 0.000 0.994 52 R CB -0.333 29.940 30.300 -0.045 0.000 0.874 52 R HN 0.429 nan 8.270 nan 0.000 0.462 53 R N -0.288 120.134 120.500 -0.130 0.000 2.039 53 R HA -0.038 4.302 4.340 -0.001 0.000 0.218 53 R C 1.319 177.480 176.300 -0.232 0.000 1.220 53 R CA 0.851 56.797 56.100 -0.255 0.000 0.993 53 R CB -0.253 29.760 30.300 -0.477 0.000 0.881 53 R HN 0.203 nan 8.270 nan 0.000 0.450 54 Y N 1.362 121.662 120.300 -0.001 0.000 2.665 54 Y HA -0.027 4.523 4.550 -0.001 0.000 0.320 54 Y C 2.006 177.911 175.900 0.009 0.000 1.204 54 Y CA 0.524 58.628 58.100 0.005 0.000 1.315 54 Y CB 0.129 38.597 38.460 0.013 0.000 1.033 54 Y HN 0.275 nan 8.280 nan 0.000 0.509 55 Q N -0.625 119.223 119.800 0.081 0.000 2.402 55 Q HA -0.023 4.316 4.340 -0.001 0.000 0.231 55 Q C 1.937 177.952 176.000 0.025 0.000 0.888 55 Q CA 0.064 55.902 55.803 0.058 0.000 0.938 55 Q CB 0.233 28.998 28.738 0.045 0.000 1.086 55 Q HN 0.371 nan 8.270 nan 0.000 0.543 56 K N 0.889 121.286 120.400 -0.005 0.000 2.217 56 K HA -0.048 4.271 4.320 -0.001 0.000 0.202 56 K C 1.046 177.641 176.600 -0.008 0.000 1.051 56 K CA 0.984 57.261 56.287 -0.018 0.000 0.952 56 K CB 0.331 32.804 32.500 -0.046 0.000 0.736 56 K HN 0.112 nan 8.250 nan 0.000 0.453 57 S N -2.266 113.436 115.700 0.004 0.000 2.911 57 S HA 0.295 4.764 4.470 -0.001 0.000 0.319 57 S C 0.473 175.097 174.600 0.040 0.000 1.154 57 S CA 0.005 58.213 58.200 0.014 0.000 0.857 57 S CB 1.689 64.893 63.200 0.006 0.000 1.279 57 S HN 0.119 nan 8.310 nan 0.000 0.593 58 T N -2.091 112.484 114.554 0.036 0.000 3.123 58 T HA 0.244 4.593 4.350 -0.001 0.000 0.259 58 T C 0.179 174.888 174.700 0.016 0.000 0.871 58 T CA 0.174 62.288 62.100 0.023 0.000 0.857 58 T CB -0.541 68.333 68.868 0.010 0.000 1.267 58 T HN 0.834 nan 8.240 nan 0.000 0.556 59 E N 3.328 123.542 120.200 0.022 0.000 2.437 59 E HA 0.107 4.457 4.350 -0.001 0.000 0.263 59 E C -0.283 176.316 176.600 -0.000 0.000 1.030 59 E CA -0.475 55.930 56.400 0.009 0.000 0.934 59 E CB 0.536 30.248 29.700 0.019 0.000 0.943 59 E HN 0.147 nan 8.360 nan 0.000 0.444 60 L N 2.785 123.989 121.223 -0.032 0.000 2.461 60 L HA 0.047 4.387 4.340 -0.001 0.000 0.272 60 L C 1.535 178.371 176.870 -0.056 0.000 1.197 60 L CA 0.168 54.968 54.840 -0.066 0.000 0.836 60 L CB -0.225 41.764 42.059 -0.116 0.000 1.105 60 L HN 0.700 nan 8.230 nan 0.000 0.477 61 L N 2.713 123.895 121.223 -0.069 0.000 2.556 61 L HA 0.241 4.581 4.340 -0.001 0.000 0.226 61 L C 0.720 177.558 176.870 -0.054 0.000 1.089 61 L CA 0.236 55.039 54.840 -0.061 0.000 0.864 61 L CB 0.399 42.411 42.059 -0.078 0.000 1.067 61 L HN 0.490 nan 8.230 nan 0.000 0.477 62 I N -0.550 119.993 120.570 -0.045 0.000 3.062 62 I HA 0.233 4.403 4.170 -0.001 0.000 0.318 62 I C 0.165 176.282 176.117 0.000 0.000 1.026 62 I CA -0.917 60.384 61.300 0.001 0.000 1.096 62 I CB 0.746 38.787 38.000 0.068 0.000 1.348 62 I HN -0.075 nan 8.210 nan 0.000 0.543 63 R N 2.278 122.799 120.500 0.035 0.000 2.349 63 R HA 0.267 4.607 4.340 -0.001 0.000 0.299 63 R C 0.673 177.003 176.300 0.049 0.000 1.027 63 R CA -0.797 55.320 56.100 0.028 0.000 0.958 63 R CB 0.572 30.889 30.300 0.029 0.000 1.047 63 R HN 0.443 nan 8.270 nan 0.000 0.468 64 K N 1.752 122.165 120.400 0.023 0.000 1.988 64 K HA -0.188 4.131 4.320 -0.001 0.000 0.221 64 K C 1.860 178.509 176.600 0.081 0.000 1.053 64 K CA 1.620 57.924 56.287 0.029 0.000 0.959 64 K CB -0.572 31.934 32.500 0.010 0.000 0.728 64 K HN 0.525 nan 8.250 nan 0.000 0.447 65 L N 0.978 122.234 121.223 0.056 0.000 2.191 65 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 65 L C -1.119 175.783 176.870 0.054 0.000 1.103 65 L CA 1.354 56.225 54.840 0.051 0.000 0.769 65 L CB -1.039 41.039 42.059 0.032 0.000 0.908 65 L HN 0.118 nan 8.230 nan 0.000 0.438 66 P HA -0.169 nan 4.420 nan 0.000 0.216 66 P C 1.543 178.879 177.300 0.059 0.000 1.153 66 P CA 1.432 64.561 63.100 0.047 0.000 0.844 66 P CB -0.191 31.539 31.700 0.050 0.000 0.787 67 F N 0.743 120.672 119.950 -0.035 0.000 2.051 67 F HA -0.247 4.280 4.527 -0.001 0.000 0.296 67 F C 2.518 178.276 175.800 -0.071 0.000 1.122 67 F CA 1.654 59.627 58.000 -0.045 0.000 1.201 67 F CB -0.874 38.100 39.000 -0.043 0.000 0.978 67 F HN -0.195 nan 8.300 nan 0.000 0.472 68 Q N 0.883 120.849 119.800 0.276 0.000 2.001 68 Q HA -0.381 3.959 4.340 -0.001 0.000 0.222 68 Q C 2.215 178.149 176.000 -0.110 0.000 1.063 68 Q CA 3.427 59.279 55.803 0.082 0.000 0.911 68 Q CB -0.557 28.212 28.738 0.052 0.000 1.041 68 Q HN 0.451 nan 8.270 nan 0.000 0.433 69 R N -0.466 119.987 120.500 -0.078 0.000 2.154 69 R HA -0.202 4.138 4.340 -0.001 0.000 0.248 69 R C 2.408 178.605 176.300 -0.173 0.000 1.155 69 R CA 1.460 57.500 56.100 -0.100 0.000 0.979 69 R CB -0.675 29.592 30.300 -0.054 0.000 0.869 69 R HN 0.427 nan 8.270 nan 0.000 0.452 70 L N 0.326 121.393 121.223 -0.261 0.000 2.201 70 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 70 L C 1.971 178.620 176.870 -0.367 0.000 1.105 70 L CA 1.272 55.924 54.840 -0.314 0.000 0.775 70 L CB 0.048 41.873 42.059 -0.389 0.000 0.913 70 L HN -0.077 nan 8.230 nan 0.000 0.440 71 V N -0.128 119.496 119.914 -0.482 0.000 2.488 71 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 71 V C 2.626 178.413 176.094 -0.512 0.000 1.046 71 V CA 1.523 63.538 62.300 -0.474 0.000 1.053 71 V CB -0.490 31.021 31.823 -0.521 0.000 0.679 71 V HN 0.472 nan 8.190 nan 0.000 0.458 72 R N 0.894 121.144 120.500 -0.416 0.000 2.082 72 R HA -0.240 4.100 4.340 -0.001 0.000 0.234 72 R C 2.259 178.563 176.300 0.007 0.000 1.136 72 R CA 2.012 58.006 56.100 -0.176 0.000 0.935 72 R CB -0.630 29.628 30.300 -0.070 0.000 0.842 72 R HN 0.772 nan 8.270 nan 0.000 0.430 73 E N 1.089 121.267 120.200 -0.037 0.000 2.274 73 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 73 E C 1.813 178.437 176.600 0.039 0.000 0.996 73 E CA 0.964 57.367 56.400 0.005 0.000 0.840 73 E CB -0.169 29.514 29.700 -0.029 0.000 0.772 73 E HN 0.370 nan 8.360 nan 0.000 0.491 74 I N 0.955 121.555 120.570 0.051 0.000 2.480 74 I HA -0.051 4.118 4.170 -0.001 0.000 0.251 74 I C 2.520 178.844 176.117 0.346 0.000 1.124 74 I CA 0.675 62.064 61.300 0.148 0.000 1.444 74 I CB -0.204 37.875 38.000 0.132 0.000 1.098 74 I HN 0.273 nan 8.210 nan 0.000 0.428 75 A N 0.398 123.402 122.820 0.307 0.000 1.834 75 A HA -0.306 4.013 4.320 -0.001 0.000 0.216 75 A C 2.230 179.988 177.584 0.290 0.000 1.203 75 A CA 1.811 54.071 52.037 0.373 0.000 0.621 75 A CB -1.004 18.293 19.000 0.496 0.000 0.841 75 A HN 0.477 nan 8.150 nan 0.000 0.446 76 Q N -0.750 119.177 119.800 0.212 0.000 2.595 76 Q HA -0.274 4.066 4.340 -0.001 0.000 0.219 76 Q C 0.533 176.586 176.000 0.088 0.000 0.984 76 Q CA 1.982 57.864 55.803 0.132 0.000 0.910 76 Q CB -0.240 28.557 28.738 0.099 0.000 0.956 76 Q HN 0.713 nan 8.270 nan 0.000 0.533 77 D N -1.836 118.621 120.400 0.095 0.000 2.463 77 D HA 0.077 4.717 4.640 -0.001 0.000 0.237 77 D C 0.926 177.158 176.300 -0.114 0.000 1.013 77 D CA 0.230 54.211 54.000 -0.031 0.000 0.910 77 D CB 0.032 40.779 40.800 -0.089 0.000 1.080 77 D HN 0.164 nan 8.370 nan 0.000 0.498 78 F N 0.863 120.827 119.950 0.024 0.000 2.051 78 F HA 0.051 4.578 4.527 -0.001 0.000 0.296 78 F C 0.960 176.770 175.800 0.016 0.000 1.122 78 F CA 0.779 58.791 58.000 0.020 0.000 1.201 78 F CB 0.066 39.082 39.000 0.027 0.000 0.978 78 F HN -0.234 nan 8.300 nan 0.000 0.472 79 K N -0.446 120.085 120.400 0.219 0.000 2.565 79 K HA 0.235 4.555 4.320 -0.001 0.000 0.251 79 K C -0.628 176.021 176.600 0.082 0.000 0.956 79 K CA -0.452 55.905 56.287 0.116 0.000 0.809 79 K CB 1.398 33.958 32.500 0.099 0.000 1.267 79 K HN 0.005 nan 8.250 nan 0.000 0.438 80 T N 1.919 116.505 114.554 0.053 0.000 2.816 80 T HA 0.278 4.628 4.350 -0.001 0.000 0.282 80 T C -0.799 173.916 174.700 0.024 0.000 0.993 80 T CA 0.473 62.598 62.100 0.042 0.000 0.994 80 T CB 0.135 69.021 68.868 0.031 0.000 1.025 80 T HN 0.777 nan 8.240 nan 0.000 0.529 81 D N 1.021 121.434 120.400 0.022 0.000 3.187 81 D HA -0.130 4.510 4.640 -0.001 0.000 0.244 81 D C -0.674 175.619 176.300 -0.011 0.000 1.114 81 D CA 0.425 54.430 54.000 0.009 0.000 0.920 81 D CB -1.333 39.470 40.800 0.004 0.000 0.970 81 D HN 0.456 nan 8.370 nan 0.000 0.418 82 L N -0.194 121.020 121.223 -0.015 0.000 2.403 82 L HA 0.618 4.957 4.340 -0.001 0.000 0.253 82 L C -0.038 176.766 176.870 -0.111 0.000 1.045 82 L CA -0.960 53.828 54.840 -0.087 0.000 0.845 82 L CB 2.404 44.393 42.059 -0.115 0.000 1.447 82 L HN -0.031 nan 8.230 nan 0.000 0.411 83 R N 0.874 121.211 120.500 -0.272 0.000 2.548 83 R HA 0.477 4.816 4.340 -0.001 0.000 0.280 83 R C -1.869 174.212 176.300 -0.365 0.000 1.061 83 R CA -0.550 55.443 56.100 -0.179 0.000 0.915 83 R CB 2.276 32.528 30.300 -0.080 0.000 1.210 83 R HN 0.253 nan 8.270 nan 0.000 0.442 84 F N 2.024 121.985 119.950 0.018 0.000 2.411 84 F HA 0.280 4.806 4.527 -0.001 0.000 0.352 84 F C 0.880 176.691 175.800 0.019 0.000 1.123 84 F CA -0.576 57.437 58.000 0.021 0.000 1.044 84 F CB 1.619 40.638 39.000 0.032 0.000 1.135 84 F HN 0.160 nan 8.300 nan 0.000 0.461 85 Q N 1.745 121.627 119.800 0.136 0.000 2.315 85 Q HA -0.003 4.336 4.340 -0.001 0.000 0.289 85 Q C 1.534 177.601 176.000 0.111 0.000 1.044 85 Q CA 0.558 56.416 55.803 0.092 0.000 0.920 85 Q CB 1.016 29.786 28.738 0.054 0.000 1.214 85 Q HN 0.974 nan 8.270 nan 0.000 0.392 86 S N 1.872 117.617 115.700 0.075 0.000 2.406 86 S HA -0.327 4.143 4.470 -0.001 0.000 0.242 86 S C 1.908 176.543 174.600 0.058 0.000 1.079 86 S CA 2.241 60.477 58.200 0.061 0.000 1.133 86 S CB -0.725 62.499 63.200 0.039 0.000 1.005 86 S HN 0.775 nan 8.310 nan 0.000 0.443 87 S N 3.631 119.361 115.700 0.050 0.000 2.354 87 S HA 0.005 4.474 4.470 -0.001 0.000 0.219 87 S C 2.270 176.906 174.600 0.061 0.000 1.035 87 S CA 1.318 59.542 58.200 0.041 0.000 1.037 87 S CB -1.552 61.667 63.200 0.033 0.000 0.956 87 S HN 1.150 nan 8.310 nan 0.000 0.428 88 A N 1.115 123.991 122.820 0.094 0.000 1.997 88 A HA -0.047 4.273 4.320 -0.001 0.000 0.221 88 A C 2.435 180.111 177.584 0.154 0.000 1.172 88 A CA 1.729 53.842 52.037 0.128 0.000 0.645 88 A CB -1.325 17.774 19.000 0.165 0.000 0.813 88 A HN 0.551 nan 8.150 nan 0.000 0.454 89 V N -0.279 119.724 119.914 0.148 0.000 2.407 89 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 89 V C 2.466 178.590 176.094 0.051 0.000 1.055 89 V CA 2.234 64.590 62.300 0.093 0.000 1.049 89 V CB -0.501 31.353 31.823 0.052 0.000 0.662 89 V HN 0.548 nan 8.190 nan 0.000 0.455 90 M N 0.066 119.671 119.600 0.008 0.000 2.163 90 M HA -0.231 4.249 4.480 -0.001 0.000 0.258 90 M C 2.420 178.679 176.300 -0.069 0.000 1.071 90 M CA 2.579 57.845 55.300 -0.056 0.000 1.093 90 M CB -1.978 30.602 32.600 -0.033 0.000 1.285 90 M HN 0.452 nan 8.290 nan 0.000 0.420 91 A N 0.433 123.243 122.820 -0.017 0.000 1.859 91 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 91 A C 2.325 179.904 177.584 -0.010 0.000 1.209 91 A CA 2.151 54.180 52.037 -0.014 0.000 0.639 91 A CB -1.303 17.703 19.000 0.011 0.000 0.835 91 A HN 0.535 nan 8.150 nan 0.000 0.450 92 L N -0.829 120.424 121.223 0.050 0.000 2.151 92 L HA -0.332 4.007 4.340 -0.001 0.000 0.215 92 L C 2.906 179.859 176.870 0.137 0.000 1.084 92 L CA 2.111 57.032 54.840 0.134 0.000 0.764 92 L CB -0.482 41.702 42.059 0.208 0.000 0.891 92 L HN 0.641 nan 8.230 nan 0.000 0.435 93 Q N -0.424 119.257 119.800 -0.199 0.000 2.036 93 Q HA -0.143 4.196 4.340 -0.001 0.000 0.195 93 Q C 2.123 177.930 176.000 -0.321 0.000 0.971 93 Q CA 0.780 56.152 55.803 -0.718 0.000 0.826 93 Q CB 0.103 28.139 28.738 -1.170 0.000 0.896 93 Q HN 0.451 nan 8.270 nan 0.000 0.449 94 E N 0.640 120.713 120.200 -0.213 0.000 2.048 94 E HA -0.251 4.099 4.350 -0.001 0.000 0.202 94 E C 1.890 178.447 176.600 -0.072 0.000 1.021 94 E CA 1.392 57.718 56.400 -0.122 0.000 0.825 94 E CB -0.288 29.363 29.700 -0.083 0.000 0.756 94 E HN 0.444 nan 8.360 nan 0.000 0.454 95 A N 0.897 123.691 122.820 -0.044 0.000 1.940 95 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 95 A C 2.429 180.023 177.584 0.016 0.000 1.176 95 A CA 1.897 53.925 52.037 -0.016 0.000 0.631 95 A CB -0.452 18.541 19.000 -0.012 0.000 0.814 95 A HN 0.141 nan 8.150 nan 0.000 0.446 96 S N -0.910 114.812 115.700 0.036 0.000 2.406 96 S HA -0.061 4.409 4.470 -0.001 0.000 0.228 96 S C 1.740 176.393 174.600 0.088 0.000 1.020 96 S CA 1.219 59.494 58.200 0.125 0.000 0.965 96 S CB -0.138 63.206 63.200 0.240 0.000 0.798 96 S HN 0.721 nan 8.310 nan 0.000 0.488 97 E N 1.314 121.505 120.200 -0.015 0.000 1.994 97 E HA 0.027 4.377 4.350 -0.001 0.000 0.197 97 E C 2.171 178.737 176.600 -0.058 0.000 0.982 97 E CA 0.705 57.065 56.400 -0.066 0.000 0.855 97 E CB -0.414 29.233 29.700 -0.087 0.000 0.806 97 E HN 0.299 nan 8.360 nan 0.000 0.495 98 A N 0.822 123.618 122.820 -0.040 0.000 1.317 98 A HA -0.405 3.914 4.320 -0.001 0.000 0.377 98 A C 1.954 179.559 177.584 0.034 0.000 4.993 98 A CA 2.841 54.873 52.037 -0.007 0.000 1.006 98 A CB -1.964 17.036 19.000 0.001 0.000 0.619 98 A HN 0.587 nan 8.150 nan 0.000 0.524 99 Y N 0.853 121.088 120.300 -0.109 0.000 1.938 99 Y HA -0.271 4.279 4.550 -0.001 0.000 0.253 99 Y C 2.266 178.057 175.900 -0.181 0.000 1.163 99 Y CA 2.420 60.453 58.100 -0.113 0.000 1.086 99 Y CB -1.248 37.154 38.460 -0.097 0.000 0.928 99 Y HN 0.407 nan 8.280 nan 0.000 0.493 100 L N -1.124 119.885 121.223 -0.356 0.000 1.961 100 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 100 L C 2.560 178.947 176.870 -0.805 0.000 1.075 100 L CA 1.374 55.654 54.840 -0.934 0.000 0.749 100 L CB -1.245 40.084 42.059 -1.217 0.000 0.890 100 L HN 0.041 nan 8.230 nan 0.000 0.433 101 V N 0.548 120.106 119.914 -0.594 0.000 2.353 101 V HA -0.427 3.693 4.120 -0.001 0.000 0.260 101 V C 2.634 178.690 176.094 -0.064 0.000 1.091 101 V CA 2.220 64.391 62.300 -0.214 0.000 1.088 101 V CB -1.112 30.663 31.823 -0.080 0.000 0.672 101 V HN 0.585 nan 8.190 nan 0.000 0.455 102 A N -0.888 121.894 122.820 -0.064 0.000 1.935 102 A HA -0.010 4.309 4.320 -0.001 0.000 0.214 102 A C 2.053 179.659 177.584 0.036 0.000 1.178 102 A CA 1.435 53.483 52.037 0.019 0.000 0.640 102 A CB -0.372 18.656 19.000 0.047 0.000 0.825 102 A HN 0.486 nan 8.150 nan 0.000 0.447 103 L N -0.861 120.352 121.223 -0.015 0.000 2.056 103 L HA -0.028 4.312 4.340 -0.001 0.000 0.207 103 L C 2.170 179.112 176.870 0.121 0.000 1.078 103 L CA 1.798 56.641 54.840 0.005 0.000 0.749 103 L CB -0.779 41.170 42.059 -0.182 0.000 0.901 103 L HN 0.441 nan 8.230 nan 0.000 0.433 104 F N 0.278 120.193 119.950 -0.058 0.000 2.095 104 F HA -0.264 4.262 4.527 -0.001 0.000 0.298 104 F C 2.461 178.250 175.800 -0.017 0.000 1.104 104 F CA 1.205 59.178 58.000 -0.044 0.000 1.232 104 F CB -0.277 38.696 39.000 -0.045 0.000 0.987 104 F HN 0.229 nan 8.300 nan 0.000 0.475 105 E N 0.456 120.772 120.200 0.193 0.000 2.070 105 E HA -0.270 4.080 4.350 -0.001 0.000 0.197 105 E C 1.510 178.161 176.600 0.084 0.000 1.004 105 E CA 1.861 58.328 56.400 0.112 0.000 0.805 105 E CB -0.382 29.366 29.700 0.081 0.000 0.744 105 E HN 0.429 nan 8.360 nan 0.000 0.451 106 D N -0.245 120.204 120.400 0.082 0.000 2.144 106 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 106 D C 1.912 178.245 176.300 0.056 0.000 0.984 106 D CA 1.424 55.460 54.000 0.060 0.000 0.834 106 D CB -0.061 40.775 40.800 0.059 0.000 0.955 106 D HN 0.053 nan 8.370 nan 0.000 0.465 107 T N -0.283 114.319 114.554 0.079 0.000 2.732 107 T HA -0.149 4.201 4.350 -0.001 0.000 0.261 107 T C 1.667 176.387 174.700 0.034 0.000 1.040 107 T CA 1.140 63.274 62.100 0.056 0.000 1.145 107 T CB -0.423 68.486 68.868 0.068 0.000 0.866 107 T HN 0.090 nan 8.240 nan 0.000 0.427 108 N N 1.256 119.977 118.700 0.035 0.000 2.096 108 N HA -0.135 4.604 4.740 -0.001 0.000 0.195 108 N C 1.675 177.203 175.510 0.030 0.000 1.017 108 N CA 1.154 54.215 53.050 0.019 0.000 0.870 108 N CB -0.643 37.861 38.487 0.028 0.000 1.024 108 N HN 0.239 nan 8.380 nan 0.000 0.434 109 L N -0.347 120.900 121.223 0.041 0.000 2.131 109 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 109 L C 2.234 179.142 176.870 0.065 0.000 1.092 109 L CA 1.258 56.127 54.840 0.047 0.000 0.759 109 L CB -0.532 41.549 42.059 0.036 0.000 0.903 109 L HN 0.305 nan 8.230 nan 0.000 0.435 110 C N -1.591 117.741 119.300 0.053 0.000 2.467 110 C HA 0.074 4.533 4.460 -0.001 0.000 0.279 110 C C 2.898 177.948 174.990 0.100 0.000 1.347 110 C CA 0.397 59.455 59.018 0.067 0.000 1.748 110 C CB -1.088 26.673 27.740 0.035 0.000 1.977 110 C HN 0.692 nan 8.230 nan 0.000 0.501 111 A N 0.652 123.508 122.820 0.060 0.000 1.854 111 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 111 A C 1.950 179.563 177.584 0.048 0.000 1.192 111 A CA 1.390 53.453 52.037 0.043 0.000 0.611 111 A CB -0.669 18.340 19.000 0.014 0.000 0.832 111 A HN 0.506 nan 8.150 nan 0.000 0.442 112 I N -0.790 119.809 120.570 0.048 0.000 2.143 112 I HA -0.400 3.770 4.170 -0.001 0.000 0.245 112 I C 2.525 178.677 176.117 0.059 0.000 1.068 112 I CA 2.233 63.560 61.300 0.045 0.000 1.326 112 I CB -0.441 37.587 38.000 0.048 0.000 1.028 112 I HN 0.654 nan 8.210 nan 0.000 0.412 113 H N 0.740 119.813 119.070 0.005 0.000 2.353 113 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 113 H C 2.010 177.341 175.328 0.004 0.000 1.090 113 H CA 1.669 57.720 56.048 0.006 0.000 1.327 113 H CB -0.026 29.741 29.762 0.008 0.000 1.383 113 H HN 0.312 nan 8.280 nan 0.000 0.508 114 A N 0.252 123.078 122.820 0.011 0.000 2.239 114 A HA 0.063 4.383 4.320 -0.001 0.000 0.209 114 A C 0.194 177.743 177.584 -0.059 0.000 1.171 114 A CA 0.503 52.514 52.037 -0.043 0.000 0.768 114 A CB -0.396 18.624 19.000 0.032 0.000 0.790 114 A HN 0.568 nan 8.150 nan 0.000 0.478 115 K N -1.055 119.312 120.400 -0.055 0.000 4.823 115 K HA -0.124 4.195 4.320 -0.001 0.000 0.357 115 K C -0.409 176.180 176.600 -0.019 0.000 1.055 115 K CA 0.632 56.894 56.287 -0.040 0.000 1.110 115 K CB -1.015 31.452 32.500 -0.055 0.000 1.617 115 K HN 0.690 nan 8.250 nan 0.000 0.424 116 R N -0.465 120.030 120.500 -0.007 0.000 2.741 116 R HA 0.315 4.655 4.340 -0.001 0.000 0.274 116 R C 0.343 176.642 176.300 -0.001 0.000 1.029 116 R CA -0.178 55.920 56.100 -0.004 0.000 0.880 116 R CB 1.477 31.776 30.300 -0.003 0.000 1.264 116 R HN 0.137 nan 8.270 nan 0.000 0.465 117 V N -3.187 116.724 119.914 -0.005 0.000 3.432 117 V HA 0.370 4.490 4.120 -0.001 0.000 0.298 117 V C -0.021 176.064 176.094 -0.015 0.000 1.464 117 V CA 0.205 62.501 62.300 -0.006 0.000 1.046 117 V CB 1.329 33.149 31.823 -0.005 0.000 0.887 117 V HN 0.547 nan 8.190 nan 0.000 0.441 118 T N 3.808 118.352 114.554 -0.017 0.000 2.823 118 T HA 0.742 5.091 4.350 -0.001 0.000 0.279 118 T C -0.328 174.353 174.700 -0.032 0.000 0.998 118 T CA -0.116 61.967 62.100 -0.028 0.000 0.994 118 T CB 1.901 70.755 68.868 -0.023 0.000 0.960 118 T HN 0.486 nan 8.240 nan 0.000 0.448 119 I N 0.895 121.432 120.570 -0.054 0.000 2.307 119 I HA 0.594 4.764 4.170 -0.001 0.000 0.289 119 I C -0.367 175.714 176.117 -0.060 0.000 1.021 119 I CA -0.669 60.594 61.300 -0.062 0.000 1.224 119 I CB 0.469 38.405 38.000 -0.108 0.000 1.376 119 I HN 0.397 nan 8.210 nan 0.000 0.470 120 M N 6.924 126.502 119.600 -0.036 0.000 2.404 120 M HA 0.453 4.932 4.480 -0.001 0.000 0.338 120 M C -1.670 174.617 176.300 -0.021 0.000 1.150 120 M CA -1.557 53.725 55.300 -0.029 0.000 1.016 120 M CB 1.774 34.364 32.600 -0.016 0.000 1.672 120 M HN 0.269 nan 8.290 nan 0.000 0.448 121 P HA -0.335 nan 4.420 nan 0.000 0.214 121 P C 0.799 178.101 177.300 0.003 0.000 1.099 121 P CA 2.251 65.346 63.100 -0.007 0.000 0.976 121 P CB -0.282 31.416 31.700 -0.003 0.000 0.774 122 K N -1.127 119.277 120.400 0.006 0.000 2.250 122 K HA -0.355 3.965 4.320 -0.001 0.000 0.217 122 K C 1.583 178.193 176.600 0.016 0.000 1.010 122 K CA 2.617 58.911 56.287 0.012 0.000 0.937 122 K CB -1.921 30.586 32.500 0.012 0.000 0.892 122 K HN 0.153 nan 8.250 nan 0.000 0.481 123 D N 1.156 121.564 120.400 0.013 0.000 2.127 123 D HA -0.183 4.456 4.640 -0.001 0.000 0.190 123 D C 2.199 178.513 176.300 0.023 0.000 1.000 123 D CA 2.089 56.100 54.000 0.018 0.000 0.839 123 D CB -0.387 40.418 40.800 0.009 0.000 0.955 123 D HN 0.408 nan 8.370 nan 0.000 0.446 124 I N 1.230 121.815 120.570 0.025 0.000 2.052 124 I HA -0.343 3.827 4.170 -0.001 0.000 0.235 124 I C 2.683 178.822 176.117 0.037 0.000 1.046 124 I CA 1.378 62.702 61.300 0.041 0.000 1.308 124 I CB -0.558 37.469 38.000 0.045 0.000 1.031 124 I HN 0.014 nan 8.210 nan 0.000 0.395 125 Q N 0.195 120.014 119.800 0.030 0.000 2.197 125 Q HA -0.293 4.047 4.340 -0.001 0.000 0.211 125 Q C 2.259 178.276 176.000 0.028 0.000 0.993 125 Q CA 1.908 57.729 55.803 0.029 0.000 0.883 125 Q CB -0.531 28.221 28.738 0.023 0.000 0.916 125 Q HN 0.451 nan 8.270 nan 0.000 0.418 126 L N 0.406 121.643 121.223 0.024 0.000 2.072 126 L HA -0.039 4.301 4.340 -0.001 0.000 0.205 126 L C 2.216 179.096 176.870 0.018 0.000 1.079 126 L CA 2.010 56.861 54.840 0.018 0.000 0.752 126 L CB -0.812 41.257 42.059 0.015 0.000 0.906 126 L HN 0.123 nan 8.230 nan 0.000 0.436 127 A N -0.316 122.519 122.820 0.025 0.000 1.902 127 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 127 A C 2.422 180.033 177.584 0.044 0.000 1.181 127 A CA 1.678 53.734 52.037 0.031 0.000 0.623 127 A CB -0.548 18.478 19.000 0.044 0.000 0.818 127 A HN 0.487 nan 8.150 nan 0.000 0.443 128 R N -1.021 119.511 120.500 0.053 0.000 2.083 128 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 128 R C 2.456 178.784 176.300 0.046 0.000 1.137 128 R CA 1.678 57.817 56.100 0.065 0.000 0.951 128 R CB -0.385 29.956 30.300 0.069 0.000 0.851 128 R HN 0.515 nan 8.270 nan 0.000 0.434 129 R N 1.350 121.871 120.500 0.034 0.000 2.154 129 R HA -0.182 4.157 4.340 -0.001 0.000 0.236 129 R C 2.079 178.390 176.300 0.019 0.000 1.121 129 R CA 1.971 58.085 56.100 0.024 0.000 0.915 129 R CB -0.891 29.420 30.300 0.018 0.000 0.856 129 R HN 0.196 nan 8.270 nan 0.000 0.431 130 I N 0.297 120.875 120.570 0.013 0.000 2.163 130 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 130 I C 2.526 178.650 176.117 0.011 0.000 1.085 130 I CA 1.697 63.001 61.300 0.006 0.000 1.347 130 I CB -0.339 37.658 38.000 -0.005 0.000 1.044 130 I HN 0.220 nan 8.210 nan 0.000 0.408 131 R N 0.904 121.416 120.500 0.020 0.000 2.226 131 R HA -0.133 4.207 4.340 -0.001 0.000 0.246 131 R C 0.941 177.252 176.300 0.018 0.000 1.161 131 R CA 0.948 57.062 56.100 0.024 0.000 0.997 131 R CB -0.631 29.695 30.300 0.043 0.000 0.870 131 R HN 0.582 nan 8.270 nan 0.000 0.465 132 G N 0.971 109.782 108.800 0.019 0.000 2.643 132 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.280 132 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.280 132 G C -0.007 174.905 174.900 0.020 0.000 1.120 132 G CA 0.035 45.145 45.100 0.016 0.000 1.165 132 G HN 0.438 nan 8.290 nan 0.000 0.540 133 E N -1.044 119.175 120.200 0.030 0.000 2.539 133 E HA 0.169 4.519 4.350 -0.001 0.000 0.215 133 E C 2.140 178.763 176.600 0.038 0.000 0.965 133 E CA -0.361 56.062 56.400 0.040 0.000 1.019 133 E CB 0.686 30.427 29.700 0.068 0.000 1.059 133 E HN 0.380 nan 8.360 nan 0.000 0.496 134 R N -0.509 120.009 120.500 0.031 0.000 3.062 134 R HA 0.380 4.720 4.340 -0.001 0.000 0.161 134 R C -0.022 176.291 176.300 0.022 0.000 0.778 134 R CA 0.889 57.006 56.100 0.029 0.000 1.168 134 R CB 1.473 31.792 30.300 0.032 0.000 1.618 134 R HN 0.025 nan 8.270 nan 0.000 0.566 135 A N 0.000 122.831 122.820 0.019 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.046 52.037 0.015 0.000 0.836 135 A CB 0.000 19.009 19.000 0.014 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486