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 3dlu_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRFVVWPSEL DSRLSRKYGR IVPRSIAVES PRVEEIVRAA EELKFKVIRV DATA SEQUENCE EEDKLNPXXX XXXXELRTFG MIVLESPYGK SKSLKLIAQK IREFRRRSAG DATA SEQUENCE TL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.916 174.900 0.027 0.000 0.946 2 G CA 0.000 45.132 45.100 0.054 0.000 0.502 3 R N -0.266 120.242 120.500 0.014 0.000 2.407 3 R HA 0.806 5.143 4.340 -0.005 0.000 0.303 3 R C -0.808 175.507 176.300 0.024 0.000 0.981 3 R CA -0.673 55.363 56.100 -0.107 0.000 0.905 3 R CB 0.761 31.018 30.300 -0.073 0.000 1.099 3 R HN 0.702 nan 8.270 nan 0.000 0.459 4 F N 0.534 120.473 119.950 -0.019 0.000 2.741 4 F HA 0.454 4.977 4.527 -0.006 0.000 0.313 4 F C -1.566 174.247 175.800 0.021 0.000 1.153 4 F CA -1.342 56.658 58.000 -0.001 0.000 0.931 4 F CB 0.737 39.734 39.000 -0.005 0.000 1.335 4 F HN 0.165 nan 8.300 nan 0.000 0.460 5 V N 2.230 122.327 119.914 0.305 0.000 2.567 5 V HA 0.720 4.837 4.120 -0.005 0.000 0.289 5 V C -0.983 175.326 176.094 0.359 0.000 1.049 5 V CA -0.541 61.895 62.300 0.225 0.000 0.969 5 V CB 1.628 33.546 31.823 0.159 0.000 0.995 5 V HN 0.715 nan 8.190 nan 0.000 0.471 6 V N 6.826 126.911 119.914 0.284 0.000 2.384 6 V HA 0.369 4.486 4.120 -0.005 0.000 0.287 6 V C -0.845 175.437 176.094 0.315 0.000 1.020 6 V CA -0.604 61.878 62.300 0.303 0.000 0.850 6 V CB 1.489 33.473 31.823 0.268 0.000 0.987 6 V HN 0.956 nan 8.190 nan 0.000 0.436 7 W N 8.837 130.201 121.300 0.106 0.000 2.376 7 W HA 0.534 5.193 4.660 -0.002 0.000 0.312 7 W C -2.246 174.319 176.519 0.076 0.000 1.060 7 W CA -2.596 54.800 57.345 0.086 0.000 1.221 7 W CB 2.017 31.525 29.460 0.079 0.000 1.281 7 W HN 0.421 nan 8.180 nan 0.000 0.456 8 P HA -0.228 nan 4.420 nan 0.000 0.217 8 P C 1.636 178.676 177.300 -0.433 0.000 1.148 8 P CA 2.353 65.319 63.100 -0.224 0.000 0.828 8 P CB 0.293 31.896 31.700 -0.162 0.000 0.783 9 S N -0.453 114.683 115.700 -0.941 0.000 2.440 9 S HA -0.187 4.279 4.470 -0.005 0.000 0.238 9 S C 1.646 175.921 174.600 -0.541 0.000 1.010 9 S CA 1.091 58.756 58.200 -0.892 0.000 0.972 9 S CB -0.830 61.461 63.200 -1.515 0.000 0.774 9 S HN 0.409 nan 8.310 nan 0.000 0.501 10 E N 0.782 120.745 120.200 -0.394 0.000 2.209 10 E HA -0.139 4.208 4.350 -0.005 0.000 0.196 10 E C 1.151 177.708 176.600 -0.071 0.000 0.993 10 E CA 0.965 57.310 56.400 -0.091 0.000 0.819 10 E CB -0.222 29.519 29.700 0.069 0.000 0.745 10 E HN 0.625 nan 8.360 nan 0.000 0.477 11 L N -1.659 119.505 121.223 -0.098 0.000 3.218 11 L HA 0.454 4.791 4.340 -0.005 0.000 0.279 11 L C -0.295 176.528 176.870 -0.080 0.000 1.287 11 L CA -0.648 54.156 54.840 -0.060 0.000 1.024 11 L CB 0.652 42.697 42.059 -0.024 0.000 1.409 11 L HN -0.271 nan 8.230 nan 0.000 0.580 12 D N 0.847 121.179 120.400 -0.114 0.000 2.373 12 D HA 0.178 4.814 4.640 -0.005 0.000 0.227 12 D C 1.248 177.499 176.300 -0.081 0.000 1.091 12 D CA 0.201 54.134 54.000 -0.112 0.000 0.840 12 D CB 1.914 42.614 40.800 -0.166 0.000 1.060 12 D HN 0.317 nan 8.370 nan 0.000 0.502 13 S N 3.748 119.411 115.700 -0.062 0.000 2.474 13 S HA -0.102 4.365 4.470 -0.005 0.000 0.235 13 S C 1.552 176.123 174.600 -0.049 0.000 0.997 13 S CA 0.379 58.551 58.200 -0.047 0.000 0.949 13 S CB -0.035 63.141 63.200 -0.040 0.000 0.766 13 S HN 0.483 nan 8.310 nan 0.000 0.517 14 R N 0.313 120.776 120.500 -0.062 0.000 2.235 14 R HA 0.260 4.596 4.340 -0.005 0.000 0.213 14 R C 0.168 176.424 176.300 -0.073 0.000 1.059 14 R CA 0.415 56.475 56.100 -0.067 0.000 0.997 14 R CB -0.295 29.958 30.300 -0.077 0.000 0.884 14 R HN 0.431 nan 8.270 nan 0.000 0.462 15 L N 0.839 122.024 121.223 -0.064 0.000 2.344 15 L HA 0.241 4.577 4.340 -0.005 0.000 0.272 15 L C 0.641 177.517 176.870 0.009 0.000 1.035 15 L CA -0.763 54.053 54.840 -0.041 0.000 0.807 15 L CB 1.693 43.735 42.059 -0.028 0.000 1.237 15 L HN 0.025 nan 8.230 nan 0.000 0.442 16 S N 1.048 116.787 115.700 0.065 0.000 2.624 16 S HA 0.267 4.733 4.470 -0.005 0.000 0.263 16 S C 0.957 175.628 174.600 0.118 0.000 1.287 16 S CA -0.604 57.655 58.200 0.099 0.000 0.990 16 S CB 1.094 64.386 63.200 0.154 0.000 0.950 16 S HN 0.607 nan 8.310 nan 0.000 0.561 17 R N 1.005 121.555 120.500 0.084 0.000 2.096 17 R HA -0.078 4.259 4.340 -0.005 0.000 0.235 17 R C 2.746 179.099 176.300 0.087 0.000 1.127 17 R CA 1.710 57.853 56.100 0.073 0.000 0.968 17 R CB -1.052 29.276 30.300 0.047 0.000 0.861 17 R HN 0.843 nan 8.270 nan 0.000 0.440 18 K N 0.367 120.822 120.400 0.092 0.000 2.152 18 K HA -0.168 4.149 4.320 -0.005 0.000 0.206 18 K C 1.504 178.069 176.600 -0.057 0.000 1.048 18 K CA 1.639 57.936 56.287 0.018 0.000 0.933 18 K CB -0.865 31.641 32.500 0.009 0.000 0.721 18 K HN 0.326 nan 8.250 nan 0.000 0.447 19 Y N -0.649 119.690 120.300 0.066 0.000 2.470 19 Y HA 0.334 4.882 4.550 -0.003 0.000 0.284 19 Y C 1.871 177.849 175.900 0.130 0.000 1.188 19 Y CA 0.356 58.513 58.100 0.094 0.000 1.269 19 Y CB 0.597 39.091 38.460 0.057 0.000 1.094 19 Y HN 0.448 nan 8.280 nan 0.000 0.518 20 G N -0.025 108.903 108.800 0.214 0.000 2.296 20 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.188 20 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.188 20 G C 0.356 175.318 174.900 0.103 0.000 1.000 20 G CA -0.505 44.748 45.100 0.255 0.000 0.672 20 G HN 0.239 nan 8.290 nan 0.000 0.483 21 R N 0.798 121.323 120.500 0.041 0.000 2.537 21 R HA 0.450 4.786 4.340 -0.005 0.000 0.280 21 R C 0.977 177.296 176.300 0.031 0.000 1.058 21 R CA 0.017 56.117 56.100 0.001 0.000 1.057 21 R CB 0.102 30.396 30.300 -0.010 0.000 0.973 21 R HN 0.103 nan 8.270 nan 0.000 0.438 22 I N 4.932 125.514 120.570 0.021 0.000 4.323 22 I HA 0.035 4.202 4.170 -0.005 0.000 0.328 22 I C 0.373 176.494 176.117 0.007 0.000 1.310 22 I CA 0.447 61.763 61.300 0.026 0.000 1.186 22 I CB 0.158 38.184 38.000 0.042 0.000 1.130 22 I HN 0.461 nan 8.210 nan 0.000 0.411 23 V N -0.808 119.104 119.914 -0.002 0.000 2.850 23 V HA 0.659 4.776 4.120 -0.005 0.000 0.315 23 V C -2.654 173.434 176.094 -0.011 0.000 1.064 23 V CA -2.316 59.978 62.300 -0.009 0.000 0.979 23 V CB 1.215 33.031 31.823 -0.012 0.000 1.039 23 V HN -0.120 nan 8.190 nan 0.000 0.452 24 P HA 0.179 nan 4.420 nan 0.000 0.267 24 P C 0.542 177.832 177.300 -0.016 0.000 1.200 24 P CA 0.075 63.167 63.100 -0.012 0.000 0.772 24 P CB 0.439 32.130 31.700 -0.015 0.000 0.855 25 R N 2.242 122.734 120.500 -0.014 0.000 2.105 25 R HA -0.158 4.179 4.340 -0.005 0.000 0.239 25 R C 1.933 178.220 176.300 -0.022 0.000 1.135 25 R CA 2.319 58.408 56.100 -0.018 0.000 0.967 25 R CB -0.524 29.767 30.300 -0.015 0.000 0.861 25 R HN 0.620 nan 8.270 nan 0.000 0.442 26 S N -0.304 115.384 115.700 -0.020 0.000 2.423 26 S HA -0.081 4.385 4.470 -0.005 0.000 0.231 26 S C 1.911 176.495 174.600 -0.027 0.000 1.014 26 S CA 0.902 59.088 58.200 -0.023 0.000 0.965 26 S CB -0.252 62.935 63.200 -0.020 0.000 0.785 26 S HN 0.342 nan 8.310 nan 0.000 0.495 27 I N 2.020 122.573 120.570 -0.027 0.000 2.400 27 I HA 0.135 4.302 4.170 -0.005 0.000 0.248 27 I C 1.784 177.881 176.117 -0.033 0.000 1.109 27 I CA 0.333 61.614 61.300 -0.032 0.000 1.425 27 I CB -0.745 37.237 38.000 -0.030 0.000 1.094 27 I HN 0.322 nan 8.210 nan 0.000 0.425 28 A N 1.467 124.269 122.820 -0.030 0.000 2.547 28 A HA 0.283 4.600 4.320 -0.005 0.000 0.233 28 A C 0.054 177.616 177.584 -0.037 0.000 1.067 28 A CA 0.102 52.118 52.037 -0.035 0.000 0.763 28 A CB -0.034 18.944 19.000 -0.037 0.000 1.007 28 A HN 0.235 nan 8.150 nan 0.000 0.506 29 V N -2.690 117.200 119.914 -0.040 0.000 3.019 29 V HA 0.906 5.023 4.120 -0.005 0.000 0.317 29 V C 0.140 176.208 176.094 -0.043 0.000 1.094 29 V CA -0.267 62.011 62.300 -0.037 0.000 1.000 29 V CB 1.013 32.817 31.823 -0.030 0.000 1.060 29 V HN 1.398 nan 8.190 nan 0.000 0.443 30 E N 0.530 120.706 120.200 -0.039 0.000 2.324 30 E HA 0.458 4.805 4.350 -0.005 0.000 0.271 30 E C 0.600 177.170 176.600 -0.051 0.000 1.028 30 E CA 0.242 56.614 56.400 -0.047 0.000 0.890 30 E CB 0.109 29.785 29.700 -0.040 0.000 1.004 30 E HN 2.010 nan 8.360 nan 0.000 0.431 31 S N 2.605 118.263 115.700 -0.070 0.000 3.484 31 S HA -0.118 4.349 4.470 -0.005 0.000 0.384 31 S C -2.021 172.541 174.600 -0.064 0.000 0.932 31 S CA 0.461 58.613 58.200 -0.080 0.000 1.293 31 S CB -1.582 61.575 63.200 -0.072 0.000 0.919 31 S HN 0.808 nan 8.310 nan 0.000 0.540 32 P HA 0.236 nan 4.420 nan 0.000 0.271 32 P C 0.302 177.580 177.300 -0.037 0.000 1.220 32 P CA 0.076 63.154 63.100 -0.036 0.000 0.768 32 P CB 0.549 32.227 31.700 -0.036 0.000 0.848 33 R N 1.729 122.223 120.500 -0.011 0.000 2.500 33 R HA 0.231 4.567 4.340 -0.005 0.000 0.275 33 R C 1.530 177.839 176.300 0.014 0.000 1.051 33 R CA -0.900 55.194 56.100 -0.009 0.000 1.088 33 R CB 0.560 30.857 30.300 -0.004 0.000 1.063 33 R HN 0.167 nan 8.270 nan 0.000 0.511 34 V N 2.375 122.301 119.914 0.020 0.000 2.324 34 V HA -0.311 3.806 4.120 -0.005 0.000 0.250 34 V C 2.769 178.891 176.094 0.046 0.000 1.060 34 V CA 2.617 64.944 62.300 0.044 0.000 1.042 34 V CB -0.836 31.020 31.823 0.055 0.000 0.650 34 V HN 1.017 nan 8.190 nan 0.000 0.450 35 E N -0.492 119.727 120.200 0.031 0.000 2.150 35 E HA -0.286 4.061 4.350 -0.005 0.000 0.193 35 E C 1.950 178.569 176.600 0.031 0.000 0.985 35 E CA 1.440 57.854 56.400 0.023 0.000 0.814 35 E CB -0.533 29.169 29.700 0.004 0.000 0.752 35 E HN 0.818 nan 8.360 nan 0.000 0.466 36 E N -0.416 119.813 120.200 0.048 0.000 2.072 36 E HA -0.023 4.324 4.350 -0.005 0.000 0.191 36 E C 2.246 178.933 176.600 0.145 0.000 0.985 36 E CA 0.965 57.424 56.400 0.098 0.000 0.801 36 E CB -0.179 29.582 29.700 0.103 0.000 0.750 36 E HN 0.604 nan 8.360 nan 0.000 0.452 37 I N 0.651 121.284 120.570 0.105 0.000 2.226 37 I HA -0.251 3.915 4.170 -0.005 0.000 0.245 37 I C 2.322 178.513 176.117 0.124 0.000 1.100 37 I CA 0.748 62.118 61.300 0.116 0.000 1.374 37 I CB -0.157 37.903 38.000 0.100 0.000 1.057 37 I HN -0.011 nan 8.210 nan 0.000 0.413 38 V N 0.767 120.739 119.914 0.096 0.000 2.307 38 V HA -0.282 3.835 4.120 -0.005 0.000 0.245 38 V C 2.638 178.780 176.094 0.080 0.000 1.045 38 V CA 1.935 64.284 62.300 0.081 0.000 1.024 38 V CB -0.754 31.101 31.823 0.052 0.000 0.651 38 V HN 0.413 nan 8.190 nan 0.000 0.449 39 R N 0.207 120.750 120.500 0.072 0.000 2.083 39 R HA -0.193 4.144 4.340 -0.005 0.000 0.237 39 R C 2.310 178.748 176.300 0.230 0.000 1.137 39 R CA 1.811 57.940 56.100 0.047 0.000 0.951 39 R CB -0.478 29.743 30.300 -0.131 0.000 0.851 39 R HN 0.484 nan 8.270 nan 0.000 0.434 40 A N 0.747 123.796 122.820 0.381 0.000 1.883 40 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 40 A C 2.385 179.988 177.584 0.032 0.000 1.186 40 A CA 1.803 54.001 52.037 0.269 0.000 0.624 40 A CB -0.864 18.203 19.000 0.112 0.000 0.822 40 A HN 0.562 nan 8.150 nan 0.000 0.444 41 A N -0.274 122.576 122.820 0.050 0.000 1.908 41 A HA -0.204 4.112 4.320 -0.005 0.000 0.218 41 A C 1.935 179.478 177.584 -0.067 0.000 1.181 41 A CA 1.795 53.832 52.037 -0.000 0.000 0.627 41 A CB -0.570 18.557 19.000 0.210 0.000 0.818 41 A HN 0.654 nan 8.150 nan 0.000 0.445 42 E N -0.459 119.753 120.200 0.019 0.000 2.047 42 E HA -0.173 4.174 4.350 -0.005 0.000 0.191 42 E C 2.037 178.632 176.600 -0.009 0.000 0.987 42 E CA 1.158 57.568 56.400 0.018 0.000 0.799 42 E CB -0.174 29.542 29.700 0.028 0.000 0.752 42 E HN 0.663 nan 8.360 nan 0.000 0.449 43 E N 0.454 120.669 120.200 0.025 0.000 2.153 43 E HA -0.160 4.187 4.350 -0.005 0.000 0.194 43 E C 1.902 178.454 176.600 -0.080 0.000 0.988 43 E CA 0.707 57.128 56.400 0.034 0.000 0.811 43 E CB 0.003 29.822 29.700 0.198 0.000 0.746 43 E HN 0.289 nan 8.360 nan 0.000 0.466 44 L N 0.445 121.519 121.223 -0.247 0.000 2.599 44 L HA 0.003 4.340 4.340 -0.005 0.000 0.230 44 L C 0.327 176.990 176.870 -0.345 0.000 1.141 44 L CA 0.243 54.812 54.840 -0.453 0.000 0.877 44 L CB 0.017 41.444 42.059 -1.054 0.000 1.009 44 L HN -0.011 nan 8.230 nan 0.000 0.447 45 K N -1.310 118.999 120.400 -0.152 0.000 3.291 45 K HA -0.176 4.140 4.320 -0.005 0.000 0.290 45 K C -0.409 176.315 176.600 0.207 0.000 1.235 45 K CA 0.578 56.882 56.287 0.028 0.000 0.848 45 K CB -2.311 30.226 32.500 0.062 0.000 1.295 45 K HN 0.100 nan 8.250 nan 0.000 0.497 46 F N 1.523 121.503 119.950 0.050 0.000 2.380 46 F HA 0.360 4.884 4.527 -0.005 0.000 0.325 46 F C 1.222 177.020 175.800 -0.002 0.000 1.136 46 F CA -1.260 56.755 58.000 0.024 0.000 1.171 46 F CB 0.503 39.525 39.000 0.037 0.000 1.230 46 F HN -0.133 nan 8.300 nan 0.000 0.554 47 K N 1.188 121.685 120.400 0.162 0.000 2.213 47 K HA 0.546 4.863 4.320 -0.005 0.000 0.270 47 K C -1.505 175.115 176.600 0.034 0.000 1.002 47 K CA -0.457 55.871 56.287 0.068 0.000 0.868 47 K CB 1.164 33.677 32.500 0.021 0.000 1.093 47 K HN 0.411 nan 8.250 nan 0.000 0.454 48 V N 6.820 126.756 119.914 0.037 0.000 2.406 48 V HA 0.095 4.211 4.120 -0.005 0.000 0.272 48 V C 1.042 177.135 176.094 -0.001 0.000 1.043 48 V CA -0.471 61.841 62.300 0.019 0.000 0.915 48 V CB 1.008 32.853 31.823 0.036 0.000 0.988 48 V HN 0.819 nan 8.190 nan 0.000 0.466 49 I N 3.369 123.927 120.570 -0.020 0.000 2.729 49 I HA 0.263 4.430 4.170 -0.005 0.000 0.256 49 I C 1.012 177.125 176.117 -0.007 0.000 1.115 49 I CA 0.963 62.250 61.300 -0.021 0.000 1.446 49 I CB -0.140 37.834 38.000 -0.043 0.000 1.176 49 I HN 0.592 nan 8.210 nan 0.000 0.446 50 R N 0.580 121.079 120.500 -0.002 0.000 2.651 50 R HA 0.631 4.968 4.340 -0.005 0.000 0.278 50 R C -1.996 174.319 176.300 0.026 0.000 1.010 50 R CA -0.262 55.845 56.100 0.012 0.000 0.896 50 R CB 2.647 32.955 30.300 0.013 0.000 1.211 50 R HN -0.167 nan 8.270 nan 0.000 0.456 51 V N 3.359 123.292 119.914 0.033 0.000 2.525 51 V HA 0.436 4.553 4.120 -0.005 0.000 0.299 51 V C -0.656 175.468 176.094 0.050 0.000 1.034 51 V CA -0.741 61.587 62.300 0.046 0.000 0.863 51 V CB 1.578 33.426 31.823 0.042 0.000 0.999 51 V HN 0.704 nan 8.190 nan 0.000 0.423 52 E N 3.687 123.927 120.200 0.067 0.000 2.248 52 E HA 0.585 4.932 4.350 -0.005 0.000 0.267 52 E C -1.404 175.251 176.600 0.092 0.000 0.877 52 E CA -0.456 55.987 56.400 0.070 0.000 0.759 52 E CB 2.628 32.369 29.700 0.069 0.000 1.182 52 E HN 0.849 nan 8.360 nan 0.000 0.418 53 E N 2.970 123.223 120.200 0.088 0.000 2.321 53 E HA 0.278 4.624 4.350 -0.005 0.000 0.278 53 E C -1.860 174.810 176.600 0.116 0.000 0.902 53 E CA -0.630 55.836 56.400 0.109 0.000 0.758 53 E CB 1.528 31.278 29.700 0.084 0.000 1.213 53 E HN 0.289 nan 8.360 nan 0.000 0.426 54 D N 3.098 123.602 120.400 0.173 0.000 2.629 54 D HA 0.336 4.973 4.640 -0.005 0.000 0.250 54 D C -1.501 174.950 176.300 0.252 0.000 1.126 54 D CA -0.449 53.656 54.000 0.175 0.000 0.852 54 D CB 1.092 41.982 40.800 0.151 0.000 1.335 54 D HN 0.248 nan 8.370 nan 0.000 0.518 55 K N 3.412 123.916 120.400 0.174 0.000 2.413 55 K HA 0.544 4.861 4.320 -0.005 0.000 0.257 55 K C -0.711 175.981 176.600 0.154 0.000 0.946 55 K CA -0.752 55.634 56.287 0.165 0.000 0.823 55 K CB 2.025 34.578 32.500 0.088 0.000 1.109 55 K HN 0.308 nan 8.250 nan 0.000 0.427 56 L N 2.123 123.467 121.223 0.201 0.000 2.365 56 L HA 0.347 4.684 4.340 -0.005 0.000 0.273 56 L C -0.155 176.785 176.870 0.116 0.000 1.000 56 L CA -1.064 53.866 54.840 0.150 0.000 0.819 56 L CB 1.622 43.785 42.059 0.174 0.000 1.284 56 L HN 0.560 nan 8.230 nan 0.000 0.418 57 N N 3.233 121.978 118.700 0.075 0.000 2.442 57 N HA 0.263 5.000 4.740 -0.005 0.000 0.265 57 N C -2.180 173.364 175.510 0.057 0.000 1.138 57 N CA -0.873 52.211 53.050 0.056 0.000 0.956 57 N CB 0.802 39.312 38.487 0.039 0.000 1.067 57 N HN 0.380 nan 8.380 nan 0.000 0.474 67 L N 1.598 122.826 121.223 0.007 0.000 2.346 67 L HA 0.663 5.000 4.340 -0.005 0.000 0.274 67 L C 0.120 176.992 176.870 0.003 0.000 1.007 67 L CA -1.119 53.735 54.840 0.023 0.000 0.818 67 L CB 2.173 44.253 42.059 0.036 0.000 1.284 67 L HN 0.191 nan 8.230 nan 0.000 0.424 68 R N 1.315 121.832 120.500 0.028 0.000 2.401 68 R HA 0.317 4.654 4.340 -0.005 0.000 0.299 68 R C -0.673 175.557 176.300 -0.117 0.000 1.064 68 R CA -0.081 55.984 56.100 -0.057 0.000 1.000 68 R CB 0.881 31.219 30.300 0.064 0.000 0.973 68 R HN 0.553 nan 8.270 nan 0.000 0.438 69 T N 3.835 118.158 114.554 -0.384 0.000 2.888 69 T HA 0.599 4.945 4.350 -0.005 0.000 0.284 69 T C -0.779 173.542 174.700 -0.633 0.000 1.017 69 T CA -0.344 61.591 62.100 -0.276 0.000 1.022 69 T CB 0.753 69.545 68.868 -0.126 0.000 1.013 69 T HN 0.261 nan 8.240 nan 0.000 0.465 70 F N 0.447 120.443 119.950 0.076 0.000 2.591 70 F HA 0.764 5.290 4.527 -0.002 0.000 0.309 70 F C 0.572 176.445 175.800 0.123 0.000 1.098 70 F CA -0.614 57.458 58.000 0.120 0.000 0.937 70 F CB 2.514 41.584 39.000 0.116 0.000 1.250 70 F HN 0.881 nan 8.300 nan 0.000 0.447 71 G N 1.590 110.588 108.800 0.330 0.000 2.495 71 G HA2 0.686 4.642 3.960 -0.005 0.000 0.294 71 G HA3 0.686 4.642 3.960 -0.005 0.000 0.294 71 G C -1.970 173.102 174.900 0.287 0.000 1.397 71 G CA -0.851 44.396 45.100 0.246 0.000 0.790 71 G HN 0.786 nan 8.290 nan 0.000 0.486 72 M N -1.517 118.208 119.600 0.208 0.000 2.643 72 M HA 0.846 5.322 4.480 -0.005 0.000 0.276 72 M C -2.200 174.185 176.300 0.141 0.000 1.200 72 M CA -0.644 54.782 55.300 0.211 0.000 0.863 72 M CB 1.592 34.304 32.600 0.185 0.000 1.711 72 M HN 0.429 nan 8.290 nan 0.000 0.492 73 I N 1.490 122.142 120.570 0.136 0.000 2.533 73 I HA 0.708 4.875 4.170 -0.005 0.000 0.290 73 I C -1.016 175.138 176.117 0.062 0.000 1.056 73 I CA -0.767 60.588 61.300 0.091 0.000 1.057 73 I CB 2.433 40.490 38.000 0.095 0.000 1.240 73 I HN 0.633 nan 8.210 nan 0.000 0.423 74 V N 6.555 126.478 119.914 0.016 0.000 2.394 74 V HA 0.678 4.794 4.120 -0.005 0.000 0.282 74 V C -0.248 175.779 176.094 -0.111 0.000 1.031 74 V CA -0.471 61.802 62.300 -0.045 0.000 0.881 74 V CB 1.275 33.080 31.823 -0.031 0.000 0.982 74 V HN 0.609 nan 8.190 nan 0.000 0.451 75 L N 2.697 123.753 121.223 -0.278 0.000 2.403 75 L HA 0.822 5.158 4.340 -0.005 0.000 0.253 75 L C -0.696 175.856 176.870 -0.531 0.000 1.045 75 L CA -0.794 53.861 54.840 -0.310 0.000 0.845 75 L CB 1.987 43.928 42.059 -0.197 0.000 1.447 75 L HN 0.473 nan 8.230 nan 0.000 0.411 76 E N 0.218 120.209 120.200 -0.349 0.000 2.199 76 E HA 0.700 5.047 4.350 -0.005 0.000 0.269 76 E C -1.324 175.074 176.600 -0.337 0.000 0.899 76 E CA -0.676 55.529 56.400 -0.326 0.000 0.772 76 E CB 2.060 31.667 29.700 -0.154 0.000 1.155 76 E HN 0.710 nan 8.360 nan 0.000 0.408 77 S N 2.403 117.889 115.700 -0.357 0.000 2.546 77 S HA 0.415 4.882 4.470 -0.005 0.000 0.274 77 S C -2.305 172.140 174.600 -0.260 0.000 1.121 77 S CA -1.547 56.359 58.200 -0.489 0.000 0.887 77 S CB 1.255 63.896 63.200 -0.932 0.000 1.094 77 S HN 0.225 nan 8.310 nan 0.000 0.474 78 P HA 0.110 nan 4.420 nan 0.000 0.226 78 P C -0.608 176.430 177.300 -0.437 0.000 1.153 78 P CA 0.905 63.762 63.100 -0.406 0.000 0.777 78 P CB -0.199 31.149 31.700 -0.587 0.000 0.794 79 Y N -0.373 119.915 120.300 -0.020 0.000 2.488 79 Y HA 0.600 5.147 4.550 -0.005 0.000 0.325 79 Y C 1.700 177.581 175.900 -0.032 0.000 1.204 79 Y CA -1.230 56.866 58.100 -0.007 0.000 1.229 79 Y CB -0.004 38.472 38.460 0.027 0.000 1.274 79 Y HN -0.218 nan 8.280 nan 0.000 0.493 80 G N 0.447 109.310 108.800 0.104 0.000 2.636 80 G HA2 0.072 4.029 3.960 -0.005 0.000 0.246 80 G HA3 0.072 4.029 3.960 -0.005 0.000 0.246 80 G C 0.792 175.538 174.900 -0.256 0.000 1.216 80 G CA -0.434 44.624 45.100 -0.069 0.000 0.854 80 G HN 0.821 nan 8.290 nan 0.000 0.572 81 K N -0.132 119.905 120.400 -0.607 0.000 2.063 81 K HA -0.148 4.169 4.320 -0.005 0.000 0.208 81 K C 2.614 178.992 176.600 -0.370 0.000 1.048 81 K CA 1.855 57.561 56.287 -0.968 0.000 0.928 81 K CB -0.317 31.549 32.500 -1.058 0.000 0.713 81 K HN 0.419 nan 8.250 nan 0.000 0.442 82 S N 0.518 116.086 115.700 -0.219 0.000 2.359 82 S HA -0.189 4.278 4.470 -0.005 0.000 0.224 82 S C 1.942 176.503 174.600 -0.064 0.000 1.035 82 S CA 1.895 60.031 58.200 -0.108 0.000 1.018 82 S CB -0.299 62.855 63.200 -0.076 0.000 0.876 82 S HN 0.348 nan 8.310 nan 0.000 0.448 83 K N 1.279 121.645 120.400 -0.056 0.000 2.097 83 K HA 0.121 4.438 4.320 -0.005 0.000 0.205 83 K C 2.169 178.774 176.600 0.009 0.000 1.050 83 K CA 1.836 58.097 56.287 -0.043 0.000 0.938 83 K CB -0.872 31.590 32.500 -0.062 0.000 0.718 83 K HN 0.332 nan 8.250 nan 0.000 0.442 84 S N 0.795 116.539 115.700 0.074 0.000 2.368 84 S HA -0.068 4.399 4.470 -0.005 0.000 0.225 84 S C 1.789 176.539 174.600 0.251 0.000 1.030 84 S CA 1.342 59.697 58.200 0.258 0.000 0.999 84 S CB -0.336 63.023 63.200 0.265 0.000 0.844 84 S HN 0.260 nan 8.310 nan 0.000 0.459 85 L N 1.056 122.354 121.223 0.125 0.000 2.046 85 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 85 L C 2.440 179.348 176.870 0.064 0.000 1.077 85 L CA 1.332 56.235 54.840 0.105 0.000 0.747 85 L CB -0.473 41.615 42.059 0.049 0.000 0.896 85 L HN 0.266 nan 8.230 nan 0.000 0.432 86 K N 0.094 120.511 120.400 0.028 0.000 2.057 86 K HA -0.149 4.168 4.320 -0.005 0.000 0.207 86 K C 2.101 178.696 176.600 -0.009 0.000 1.049 86 K CA 1.163 57.448 56.287 -0.004 0.000 0.931 86 K CB -0.229 32.255 32.500 -0.027 0.000 0.714 86 K HN 0.200 nan 8.250 nan 0.000 0.440 87 L N 0.807 122.039 121.223 0.014 0.000 2.046 87 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 87 L C 2.355 179.211 176.870 -0.023 0.000 1.077 87 L CA 1.183 56.017 54.840 -0.009 0.000 0.747 87 L CB -0.384 41.703 42.059 0.047 0.000 0.896 87 L HN 0.186 nan 8.230 nan 0.000 0.432 88 I N -0.368 120.238 120.570 0.059 0.000 2.179 88 I HA -0.289 3.878 4.170 -0.005 0.000 0.242 88 I C 2.806 178.905 176.117 -0.029 0.000 1.088 88 I CA 1.161 62.481 61.300 0.034 0.000 1.357 88 I CB -0.443 37.645 38.000 0.145 0.000 1.051 88 I HN 0.207 nan 8.210 nan 0.000 0.409 89 A N 0.134 122.945 122.820 -0.014 0.000 1.883 89 A HA -0.312 4.004 4.320 -0.005 0.000 0.217 89 A C 2.232 179.768 177.584 -0.081 0.000 1.186 89 A CA 2.128 54.142 52.037 -0.037 0.000 0.624 89 A CB -0.690 18.294 19.000 -0.026 0.000 0.822 89 A HN 0.417 nan 8.150 nan 0.000 0.444 90 Q N -0.226 119.519 119.800 -0.091 0.000 2.167 90 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 90 Q C 1.942 177.824 176.000 -0.198 0.000 0.970 90 Q CA 2.138 57.871 55.803 -0.118 0.000 0.855 90 Q CB -0.223 28.456 28.738 -0.098 0.000 0.911 90 Q HN 0.545 nan 8.270 nan 0.000 0.438 91 K N 0.068 120.309 120.400 -0.265 0.000 2.097 91 K HA -0.019 4.298 4.320 -0.005 0.000 0.205 91 K C 1.736 177.888 176.600 -0.746 0.000 1.050 91 K CA 1.375 57.355 56.287 -0.512 0.000 0.938 91 K CB -0.385 31.818 32.500 -0.496 0.000 0.718 91 K HN 0.351 nan 8.250 nan 0.000 0.442 92 I N 0.315 120.651 120.570 -0.390 0.000 2.226 92 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 92 I C 2.596 178.651 176.117 -0.104 0.000 1.100 92 I CA 1.248 62.447 61.300 -0.168 0.000 1.374 92 I CB -0.291 37.707 38.000 -0.004 0.000 1.057 92 I HN 0.236 nan 8.210 nan 0.000 0.413 93 R N 1.280 121.708 120.500 -0.120 0.000 2.091 93 R HA -0.257 4.080 4.340 -0.005 0.000 0.238 93 R C 2.260 178.516 176.300 -0.074 0.000 1.136 93 R CA 2.076 58.132 56.100 -0.073 0.000 0.959 93 R CB -0.275 29.981 30.300 -0.073 0.000 0.856 93 R HN 0.408 nan 8.270 nan 0.000 0.437 94 E N -0.446 119.661 120.200 -0.155 0.000 2.051 94 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 94 E C 1.686 178.284 176.600 -0.004 0.000 0.991 94 E CA 1.297 57.624 56.400 -0.121 0.000 0.799 94 E CB -0.142 29.439 29.700 -0.197 0.000 0.748 94 E HN 0.306 nan 8.360 nan 0.000 0.449 95 F N 1.286 121.223 119.950 -0.021 0.000 2.091 95 F HA -0.147 4.375 4.527 -0.009 0.000 0.299 95 F C 2.562 178.352 175.800 -0.018 0.000 1.103 95 F CA 1.300 59.288 58.000 -0.020 0.000 1.228 95 F CB -0.817 38.171 39.000 -0.020 0.000 0.984 95 F HN 0.018 nan 8.300 nan 0.000 0.477 96 R N -0.213 120.395 120.500 0.181 0.000 2.092 96 R HA -0.105 4.232 4.340 -0.005 0.000 0.231 96 R C 2.300 178.634 176.300 0.056 0.000 1.119 96 R CA 1.174 57.330 56.100 0.094 0.000 0.970 96 R CB -0.334 29.999 30.300 0.056 0.000 0.864 96 R HN 0.240 nan 8.270 nan 0.000 0.440 97 R N 0.194 120.720 120.500 0.043 0.000 2.096 97 R HA -0.062 4.274 4.340 -0.005 0.000 0.235 97 R C 2.351 178.671 176.300 0.034 0.000 1.127 97 R CA 1.236 57.351 56.100 0.025 0.000 0.968 97 R CB -0.144 30.162 30.300 0.009 0.000 0.861 97 R HN 0.179 nan 8.270 nan 0.000 0.440 98 R N -0.098 120.437 120.500 0.058 0.000 2.081 98 R HA -0.052 4.285 4.340 -0.005 0.000 0.235 98 R C 2.250 178.573 176.300 0.038 0.000 1.131 98 R CA 1.711 57.843 56.100 0.055 0.000 0.960 98 R CB -0.187 30.165 30.300 0.086 0.000 0.856 98 R HN 0.139 nan 8.270 nan 0.000 0.436 99 S N 0.507 116.233 115.700 0.043 0.000 2.447 99 S HA -0.057 4.410 4.470 -0.005 0.000 0.233 99 S C 1.801 176.409 174.600 0.014 0.000 1.006 99 S CA 1.035 59.248 58.200 0.022 0.000 0.957 99 S CB 0.150 63.362 63.200 0.021 0.000 0.773 99 S HN 0.430 nan 8.310 nan 0.000 0.507 100 A N 0.494 123.325 122.820 0.017 0.000 2.178 100 A HA 0.506 4.823 4.320 -0.005 0.000 0.211 100 A C 1.671 179.259 177.584 0.007 0.000 1.157 100 A CA 0.681 52.724 52.037 0.010 0.000 0.780 100 A CB -0.687 18.319 19.000 0.009 0.000 0.828 100 A HN 0.866 nan 8.150 nan 0.000 0.476 101 G N -0.249 108.557 108.800 0.010 0.000 2.176 101 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.252 101 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.252 101 G C 0.529 175.433 174.900 0.006 0.000 1.024 101 G CA 1.105 46.209 45.100 0.008 0.000 0.755 101 G HN 1.453 nan 8.290 nan 0.000 0.507 102 T N -1.439 113.119 114.554 0.007 0.000 3.313 102 T HA 0.665 5.012 4.350 -0.005 0.000 0.263 102 T C 0.698 175.400 174.700 0.003 0.000 0.983 102 T CA 0.261 62.363 62.100 0.003 0.000 0.963 102 T CB 0.049 68.918 68.868 0.002 0.000 1.141 102 T HN 1.490 nan 8.240 nan 0.000 0.526 103 L N 0.000 121.226 121.223 0.005 0.000 2.949 103 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 103 L CA 0.000 54.843 54.840 0.004 0.000 0.813 103 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502