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 1g6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCESECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.654 177.584 0.117 0.000 1.274 1 A CA 0.000 52.113 52.037 0.127 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 F N 0.627 120.588 119.950 0.019 0.000 2.378 2 F HA 0.664 5.185 4.527 -0.010 0.000 0.325 2 F C 0.456 176.284 175.800 0.046 0.000 1.097 2 F CA -0.364 57.664 58.000 0.046 0.000 1.079 2 F CB 2.042 41.064 39.000 0.037 0.000 1.240 2 F HN 0.370 nan 8.300 nan 0.000 0.519 3 V N 2.832 122.869 119.914 0.205 0.000 2.588 3 V HA 0.393 4.508 4.120 -0.009 0.000 0.304 3 V C -0.711 175.533 176.094 0.249 0.000 1.042 3 V CA -0.995 61.422 62.300 0.194 0.000 0.877 3 V CB 1.729 33.652 31.823 0.167 0.000 0.996 3 V HN 0.439 nan 8.190 nan 0.000 0.425 4 V N 4.510 124.559 119.914 0.225 0.000 2.498 4 V HA 0.495 4.610 4.120 -0.009 0.000 0.279 4 V C 0.800 177.058 176.094 0.275 0.000 1.048 4 V CA 0.102 62.535 62.300 0.222 0.000 0.967 4 V CB 1.416 33.286 31.823 0.078 0.000 0.988 4 V HN 1.115 nan 8.190 nan 0.000 0.473 5 T N -0.066 114.555 114.554 0.112 0.000 2.819 5 T HA 0.296 4.641 4.350 -0.009 0.000 0.271 5 T C 0.939 175.286 174.700 -0.589 0.000 0.986 5 T CA 0.040 61.842 62.100 -0.498 0.000 0.989 5 T CB 0.914 69.624 68.868 -0.264 0.000 1.396 5 T HN 0.518 nan 8.240 nan 0.000 0.597 6 D N 0.311 120.111 120.400 -1.001 0.000 2.133 6 D HA -0.201 4.434 4.640 -0.009 0.000 0.192 6 D C 1.891 178.182 176.300 -0.015 0.000 1.001 6 D CA 1.540 55.315 54.000 -0.375 0.000 0.844 6 D CB -0.256 40.477 40.800 -0.111 0.000 0.944 6 D HN 0.543 nan 8.370 nan 0.000 0.447 7 N N -0.617 118.114 118.700 0.053 0.000 2.443 7 N HA -0.130 4.604 4.740 -0.009 0.000 0.184 7 N C 1.540 177.157 175.510 0.178 0.000 1.037 7 N CA 0.549 53.679 53.050 0.134 0.000 0.896 7 N CB -0.500 38.072 38.487 0.141 0.000 0.959 7 N HN 0.372 nan 8.380 nan 0.000 0.442 8 C N 0.107 119.544 119.300 0.229 0.000 2.425 8 C HA 0.094 4.549 4.460 -0.009 0.000 0.277 8 C C 1.050 176.212 174.990 0.287 0.000 1.280 8 C CA -0.355 58.839 59.018 0.294 0.000 1.744 8 C CB -1.137 26.851 27.740 0.413 0.000 1.989 8 C HN 0.321 nan 8.230 nan 0.000 0.491 9 I N 2.383 123.108 120.570 0.259 0.000 2.741 9 I HA 0.009 4.173 4.170 -0.009 0.000 0.288 9 I C 1.135 177.217 176.117 -0.060 0.000 1.192 9 I CA 0.825 62.179 61.300 0.091 0.000 1.426 9 I CB 0.222 38.188 38.000 -0.056 0.000 1.367 9 I HN 0.437 nan 8.210 nan 0.000 0.563 10 K N 2.373 122.677 120.400 -0.160 0.000 3.407 10 K HA -0.233 4.082 4.320 -0.009 0.000 0.312 10 K C 0.543 177.022 176.600 -0.201 0.000 1.302 10 K CA 0.926 57.004 56.287 -0.349 0.000 0.931 10 K CB -1.772 30.161 32.500 -0.946 0.000 1.257 10 K HN 0.773 nan 8.250 nan 0.000 0.454 11 C N -0.020 119.196 119.300 -0.139 0.000 2.662 11 C HA 0.118 4.573 4.460 -0.009 0.000 0.307 11 C C 1.035 175.785 174.990 -0.401 0.000 1.796 11 C CA 0.263 59.096 59.018 -0.309 0.000 2.153 11 C CB 0.094 27.720 27.740 -0.191 0.000 1.725 11 C HN 0.585 nan 8.230 nan 0.000 0.733 12 K N 0.238 120.531 120.400 -0.179 0.000 3.451 12 K HA -0.239 4.076 4.320 -0.009 0.000 0.273 12 K C -0.065 176.462 176.600 -0.122 0.000 0.944 12 K CA 0.127 56.363 56.287 -0.085 0.000 0.734 12 K CB -1.216 31.246 32.500 -0.063 0.000 1.437 12 K HN 0.697 nan 8.250 nan 0.000 0.454 13 Y N 0.290 120.578 120.300 -0.020 0.000 2.274 13 Y HA -0.212 4.332 4.550 -0.009 0.000 0.290 13 Y C 2.152 178.008 175.900 -0.073 0.000 1.145 13 Y CA 1.958 60.036 58.100 -0.037 0.000 1.203 13 Y CB -0.065 38.376 38.460 -0.033 0.000 0.984 13 Y HN 0.743 nan 8.280 nan 0.000 0.533 14 T N -3.827 110.755 114.554 0.045 0.000 5.221 14 T HA -0.325 4.020 4.350 -0.009 0.000 0.299 14 T C 0.767 175.393 174.700 -0.124 0.000 1.489 14 T CA 0.998 63.042 62.100 -0.092 0.000 2.593 14 T CB -1.949 66.859 68.868 -0.099 0.000 1.859 14 T HN 0.493 nan 8.240 nan 0.000 0.982 15 D N 0.734 121.090 120.400 -0.072 0.000 2.178 15 D HA -0.104 4.531 4.640 -0.009 0.000 0.201 15 D C 2.631 178.828 176.300 -0.172 0.000 0.980 15 D CA 1.693 55.631 54.000 -0.104 0.000 0.842 15 D CB -0.447 40.299 40.800 -0.090 0.000 0.948 15 D HN 0.985 nan 8.370 nan 0.000 0.472 16 C N 0.712 119.864 119.300 -0.247 0.000 2.413 16 C HA -0.112 4.343 4.460 -0.009 0.000 0.277 16 C C 2.916 177.580 174.990 -0.542 0.000 1.265 16 C CA 0.817 59.612 59.018 -0.370 0.000 1.752 16 C CB -1.538 25.916 27.740 -0.477 0.000 1.998 16 C HN 0.260 nan 8.230 nan 0.000 0.489 17 V N 0.217 119.756 119.914 -0.625 0.000 2.515 17 V HA -0.125 3.990 4.120 -0.009 0.000 0.250 17 V C 2.454 178.442 176.094 -0.177 0.000 1.058 17 V CA 2.436 64.469 62.300 -0.446 0.000 1.064 17 V CB -1.130 30.496 31.823 -0.329 0.000 0.675 17 V HN 0.543 nan 8.190 nan 0.000 0.461 18 E N 0.269 120.381 120.200 -0.147 0.000 2.130 18 E HA -0.151 4.194 4.350 -0.009 0.000 0.196 18 E C 2.006 178.571 176.600 -0.057 0.000 0.998 18 E CA 1.771 58.120 56.400 -0.085 0.000 0.806 18 E CB -0.246 29.409 29.700 -0.075 0.000 0.738 18 E HN 0.522 nan 8.360 nan 0.000 0.459 19 V N -0.532 119.347 119.914 -0.058 0.000 3.650 19 V HA 0.070 4.185 4.120 -0.009 0.000 0.271 19 V C 0.299 176.392 176.094 -0.002 0.000 1.281 19 V CA -0.034 62.245 62.300 -0.034 0.000 1.120 19 V CB 0.210 32.004 31.823 -0.048 0.000 0.856 19 V HN 0.324 nan 8.190 nan 0.000 0.443 20 C N 3.940 123.266 119.300 0.043 0.000 2.555 20 C HA 0.322 4.777 4.460 -0.009 0.000 0.385 20 C C 0.139 175.157 174.990 0.046 0.000 1.296 20 C CA -0.983 58.095 59.018 0.099 0.000 1.757 20 C CB 0.553 28.454 27.740 0.268 0.000 2.445 20 C HN 0.514 nan 8.230 nan 0.000 0.571 21 P HA -0.060 nan 4.420 nan 0.000 0.225 21 P C 0.819 178.124 177.300 0.009 0.000 1.156 21 P CA 1.514 64.618 63.100 0.006 0.000 0.787 21 P CB -0.076 31.621 31.700 -0.004 0.000 0.802 22 V N -4.838 115.085 119.914 0.015 0.000 3.427 22 V HA 0.300 4.415 4.120 -0.009 0.000 0.305 22 V C -0.267 175.835 176.094 0.013 0.000 1.412 22 V CA -0.276 62.029 62.300 0.009 0.000 1.086 22 V CB -1.147 30.678 31.823 0.003 0.000 0.964 22 V HN -0.114 nan 8.190 nan 0.000 0.439 23 D N 1.419 121.840 120.400 0.034 0.000 2.735 23 D HA -0.197 4.438 4.640 -0.009 0.000 0.235 23 D C 0.747 177.045 176.300 -0.004 0.000 1.175 23 D CA 1.294 55.313 54.000 0.031 0.000 0.683 23 D CB -1.319 39.474 40.800 -0.012 0.000 1.008 23 D HN 0.956 nan 8.370 nan 0.000 0.416 24 C N -1.033 118.279 119.300 0.019 0.000 2.563 24 C HA 0.532 4.987 4.460 -0.009 0.000 0.307 24 C C 0.550 175.508 174.990 -0.053 0.000 1.371 24 C CA -1.087 57.948 59.018 0.028 0.000 1.772 24 C CB -1.484 26.265 27.740 0.015 0.000 2.283 24 C HN 0.159 nan 8.230 nan 0.000 0.570 25 F N 1.001 120.907 119.950 -0.073 0.000 2.421 25 F HA 0.615 5.137 4.527 -0.008 0.000 0.337 25 F C 0.070 175.691 175.800 -0.298 0.000 1.105 25 F CA -0.374 57.609 58.000 -0.029 0.000 1.049 25 F CB 0.915 39.883 39.000 -0.053 0.000 1.139 25 F HN 0.176 nan 8.300 nan 0.000 0.479 26 Y N 0.882 121.349 120.300 0.279 0.000 2.462 26 Y HA 0.330 4.879 4.550 -0.002 0.000 0.346 26 Y C -0.286 175.782 175.900 0.281 0.000 0.976 26 Y CA -1.040 57.222 58.100 0.270 0.000 1.044 26 Y CB 1.825 40.469 38.460 0.307 0.000 1.230 26 Y HN 0.476 nan 8.280 nan 0.000 0.455 27 E N 1.636 121.955 120.200 0.198 0.000 2.156 27 E HA 0.582 4.927 4.350 -0.009 0.000 0.279 27 E C -0.451 175.735 176.600 -0.690 0.000 0.965 27 E CA -0.480 55.844 56.400 -0.126 0.000 0.789 27 E CB 1.088 30.710 29.700 -0.130 0.000 1.098 27 E HN 0.901 nan 8.360 nan 0.000 0.397 28 G N 3.564 111.622 108.800 -1.237 0.000 2.667 28 G HA2 0.313 4.267 3.960 -0.009 0.000 0.310 28 G HA3 0.313 4.267 3.960 -0.009 0.000 0.310 28 G C -2.067 172.427 174.900 -0.677 0.000 1.259 28 G CA -1.353 42.672 45.100 -1.793 0.000 1.019 28 G HN 0.379 nan 8.290 nan 0.000 0.496 29 P HA -0.094 nan 4.420 nan 0.000 0.216 29 P C 0.812 178.035 177.300 -0.128 0.000 1.153 29 P CA 1.710 64.694 63.100 -0.194 0.000 0.858 29 P CB 0.244 31.882 31.700 -0.102 0.000 0.789 30 N N -3.676 114.989 118.700 -0.058 0.000 2.307 30 N HA 0.146 4.881 4.740 -0.009 0.000 0.248 30 N C -0.731 174.872 175.510 0.156 0.000 1.322 30 N CA -0.405 52.639 53.050 -0.009 0.000 0.861 30 N CB -0.290 38.163 38.487 -0.057 0.000 1.303 30 N HN 0.030 nan 8.380 nan 0.000 0.498 31 F N 0.092 120.022 119.950 -0.032 0.000 2.678 31 F HA 0.661 5.181 4.527 -0.011 0.000 0.308 31 F C -2.123 173.766 175.800 0.149 0.000 1.118 31 F CA -1.178 56.893 58.000 0.119 0.000 0.959 31 F CB 1.168 40.353 39.000 0.309 0.000 1.305 31 F HN -0.139 nan 8.300 nan 0.000 0.443 32 L N 4.223 125.266 121.223 -0.301 0.000 2.354 32 L HA 0.842 5.177 4.340 -0.009 0.000 0.269 32 L C -0.825 175.825 176.870 -0.366 0.000 1.005 32 L CA -0.908 53.844 54.840 -0.147 0.000 0.819 32 L CB 2.080 44.156 42.059 0.028 0.000 1.311 32 L HN 0.532 nan 8.230 nan 0.000 0.423 33 V N -0.126 119.834 119.914 0.077 0.000 2.960 33 V HA 0.668 4.782 4.120 -0.009 0.000 0.315 33 V C -0.325 175.841 176.094 0.120 0.000 1.087 33 V CA -0.825 61.505 62.300 0.051 0.000 0.982 33 V CB 2.006 33.889 31.823 0.100 0.000 1.039 33 V HN 0.534 nan 8.190 nan 0.000 0.437 34 I N 2.872 123.429 120.570 -0.021 0.000 2.359 34 I HA 0.354 4.519 4.170 -0.009 0.000 0.294 34 I C -0.127 175.998 176.117 0.013 0.000 0.987 34 I CA -0.512 60.690 61.300 -0.165 0.000 1.225 34 I CB 1.073 38.923 38.000 -0.249 0.000 1.366 34 I HN 0.787 nan 8.210 nan 0.000 0.466 35 H N 9.311 128.384 119.070 0.005 0.000 2.800 35 H HA 0.184 4.734 4.556 -0.011 0.000 0.291 35 H C -1.868 173.446 175.328 -0.022 0.000 1.076 35 H CA -2.163 53.873 56.048 -0.021 0.000 1.452 35 H CB 1.437 31.202 29.762 0.006 0.000 1.461 35 H HN 0.378 nan 8.280 nan 0.000 0.488 36 P HA -0.127 nan 4.420 nan 0.000 0.218 36 P C 0.651 178.041 177.300 0.150 0.000 1.149 36 P CA 0.884 64.024 63.100 0.066 0.000 0.817 36 P CB 0.686 32.368 31.700 -0.029 0.000 0.785 37 D N 0.397 120.970 120.400 0.289 0.000 2.149 37 D HA -0.109 4.526 4.640 -0.009 0.000 0.201 37 D C 1.952 178.324 176.300 0.120 0.000 0.972 37 D CA 1.068 55.192 54.000 0.206 0.000 0.835 37 D CB -0.376 40.580 40.800 0.261 0.000 0.966 37 D HN 0.377 nan 8.370 nan 0.000 0.476 38 E N -0.100 120.161 120.200 0.101 0.000 2.170 38 E HA -0.013 4.331 4.350 -0.009 0.000 0.191 38 E C 0.850 177.469 176.600 0.031 0.000 0.981 38 E CA -0.060 56.332 56.400 -0.012 0.000 0.830 38 E CB 0.177 29.811 29.700 -0.110 0.000 0.775 38 E HN 0.109 nan 8.360 nan 0.000 0.470 39 C N 2.080 121.418 119.300 0.063 0.000 2.634 39 C HA 0.054 4.509 4.460 -0.009 0.000 0.418 39 C C 1.642 176.667 174.990 0.059 0.000 1.373 39 C CA -0.387 58.658 59.018 0.045 0.000 1.756 39 C CB -0.759 27.023 27.740 0.070 0.000 2.589 39 C HN 0.475 nan 8.230 nan 0.000 0.602 40 I N 1.749 122.342 120.570 0.039 0.000 3.904 40 I HA 0.281 4.446 4.170 -0.009 0.000 0.333 40 I C 0.418 176.575 176.117 0.067 0.000 1.361 40 I CA 0.123 61.449 61.300 0.044 0.000 1.116 40 I CB -0.519 37.494 38.000 0.021 0.000 1.028 40 I HN 0.630 nan 8.210 nan 0.000 0.398 41 D N 1.723 122.190 120.400 0.111 0.000 2.837 41 D HA -0.210 4.424 4.640 -0.009 0.000 0.230 41 D C 1.450 177.785 176.300 0.058 0.000 1.152 41 D CA 1.164 55.294 54.000 0.216 0.000 0.736 41 D CB -1.231 39.736 40.800 0.278 0.000 1.084 41 D HN 0.828 nan 8.370 nan 0.000 0.429 42 C N -1.436 117.812 119.300 -0.087 0.000 2.472 42 C HA 0.506 4.961 4.460 -0.009 0.000 0.278 42 C C 2.074 176.941 174.990 -0.206 0.000 1.447 42 C CA 0.882 59.840 59.018 -0.101 0.000 1.773 42 C CB -0.421 27.269 27.740 -0.083 0.000 1.793 42 C HN 0.925 nan 8.230 nan 0.000 0.544 43 A N -0.151 122.343 122.820 -0.543 0.000 3.132 43 A HA -0.221 4.094 4.320 -0.009 0.000 0.266 43 A C 1.115 178.461 177.584 -0.397 0.000 1.216 43 A CA 1.372 52.964 52.037 -0.743 0.000 0.985 43 A CB -2.084 16.796 19.000 -0.199 0.000 1.102 43 A HN 0.634 nan 8.150 nan 0.000 0.833 44 L N -0.220 120.842 121.223 -0.269 0.000 2.201 44 L HA -0.134 4.201 4.340 -0.009 0.000 0.212 44 L C 2.834 179.632 176.870 -0.120 0.000 1.105 44 L CA 2.300 57.054 54.840 -0.144 0.000 0.775 44 L CB -1.171 40.829 42.059 -0.097 0.000 0.913 44 L HN 1.082 nan 8.230 nan 0.000 0.440 45 C N -1.212 118.010 119.300 -0.130 0.000 2.446 45 C HA -0.044 4.411 4.460 -0.009 0.000 0.279 45 C C 2.403 177.370 174.990 -0.038 0.000 1.366 45 C CA 0.396 59.391 59.018 -0.038 0.000 1.763 45 C CB -1.299 26.524 27.740 0.138 0.000 1.929 45 C HN 0.687 nan 8.230 nan 0.000 0.509 46 E N 2.865 123.026 120.200 -0.066 0.000 2.216 46 E HA -0.087 4.257 4.350 -0.009 0.000 0.192 46 E C 1.812 178.384 176.600 -0.046 0.000 0.988 46 E CA 1.436 57.828 56.400 -0.014 0.000 0.834 46 E CB -0.483 29.266 29.700 0.082 0.000 0.772 46 E HN 0.754 nan 8.360 nan 0.000 0.479 47 S N -0.016 115.655 115.700 -0.049 0.000 2.603 47 S HA 0.068 4.533 4.470 -0.009 0.000 0.220 47 S C 1.384 175.944 174.600 -0.067 0.000 0.967 47 S CA -0.033 58.134 58.200 -0.054 0.000 0.920 47 S CB 0.078 63.253 63.200 -0.042 0.000 0.773 47 S HN 0.105 nan 8.310 nan 0.000 0.529 48 E N 0.916 121.074 120.200 -0.071 0.000 2.285 48 E HA 0.048 4.392 4.350 -0.009 0.000 0.194 48 E C 0.756 177.295 176.600 -0.101 0.000 0.997 48 E CA 0.050 56.399 56.400 -0.085 0.000 0.845 48 E CB -0.456 29.192 29.700 -0.086 0.000 0.782 48 E HN 0.592 nan 8.360 nan 0.000 0.491 49 C N 3.213 122.462 119.300 -0.086 0.000 2.619 49 C HA 0.150 4.605 4.460 -0.009 0.000 0.389 49 C C -1.166 173.744 174.990 -0.134 0.000 1.314 49 C CA -1.670 57.300 59.018 -0.080 0.000 1.678 49 C CB 0.045 27.768 27.740 -0.028 0.000 2.398 49 C HN 0.077 nan 8.230 nan 0.000 0.582 50 P HA -0.078 nan 4.420 nan 0.000 0.218 50 P C 1.203 178.375 177.300 -0.214 0.000 1.148 50 P CA 1.891 64.747 63.100 -0.406 0.000 0.822 50 P CB 0.085 31.177 31.700 -1.012 0.000 0.784 51 A N -1.110 121.684 122.820 -0.043 0.000 2.238 51 A HA -0.063 4.252 4.320 -0.009 0.000 0.208 51 A C 0.814 178.429 177.584 0.052 0.000 1.177 51 A CA 0.314 52.425 52.037 0.123 0.000 0.804 51 A CB -0.816 18.355 19.000 0.285 0.000 0.823 51 A HN 0.031 nan 8.150 nan 0.000 0.482 52 Q N -2.084 117.701 119.800 -0.025 0.000 2.411 52 Q HA -0.287 4.047 4.340 -0.009 0.000 0.305 52 Q C 0.975 176.895 176.000 -0.133 0.000 1.273 52 Q CA 0.805 56.553 55.803 -0.092 0.000 0.895 52 Q CB -2.086 26.607 28.738 -0.076 0.000 1.198 52 Q HN 0.848 nan 8.270 nan 0.000 0.470 53 A N -0.713 122.077 122.820 -0.050 0.000 2.238 53 A HA 0.212 4.526 4.320 -0.009 0.000 0.210 53 A C 0.929 178.494 177.584 -0.033 0.000 1.179 53 A CA -0.068 51.980 52.037 0.018 0.000 0.827 53 A CB 0.493 19.567 19.000 0.124 0.000 0.856 53 A HN 0.378 nan 8.150 nan 0.000 0.488 54 I N 0.377 120.865 120.570 -0.137 0.000 2.365 54 I HA 0.381 4.546 4.170 -0.009 0.000 0.291 54 I C -0.918 175.033 176.117 -0.277 0.000 1.004 54 I CA -0.152 61.142 61.300 -0.011 0.000 1.311 54 I CB 0.926 39.009 38.000 0.139 0.000 1.401 54 I HN 0.110 nan 8.210 nan 0.000 0.491 55 F N 3.113 123.149 119.950 0.143 0.000 2.577 55 F HA 0.309 4.830 4.527 -0.010 0.000 0.318 55 F C 0.622 176.268 175.800 -0.257 0.000 1.065 55 F CA -0.765 57.246 58.000 0.018 0.000 0.929 55 F CB 1.861 40.843 39.000 -0.031 0.000 1.237 55 F HN 0.275 nan 8.300 nan 0.000 0.468 56 S N 1.220 116.660 115.700 -0.433 0.000 2.552 56 S HA -0.037 4.428 4.470 -0.009 0.000 0.289 56 S C 1.379 175.762 174.600 -0.361 0.000 1.304 56 S CA -0.099 57.495 58.200 -1.009 0.000 1.063 56 S CB 0.529 63.309 63.200 -0.700 0.000 0.848 56 S HN 0.862 nan 8.310 nan 0.000 0.499 57 E N 2.694 122.711 120.200 -0.305 0.000 2.086 57 E HA -0.280 4.065 4.350 -0.009 0.000 0.200 57 E C 1.097 177.640 176.600 -0.095 0.000 1.012 57 E CA 2.225 58.551 56.400 -0.123 0.000 0.812 57 E CB -0.243 29.402 29.700 -0.091 0.000 0.743 57 E HN 0.961 nan 8.360 nan 0.000 0.453 58 D N -0.918 119.417 120.400 -0.108 0.000 2.371 58 D HA -0.107 4.528 4.640 -0.009 0.000 0.221 58 D C 0.970 177.231 176.300 -0.066 0.000 0.986 58 D CA 0.695 54.651 54.000 -0.073 0.000 0.899 58 D CB 0.068 40.833 40.800 -0.060 0.000 0.902 58 D HN 0.274 nan 8.370 nan 0.000 0.530 59 E N -0.061 120.096 120.200 -0.071 0.000 2.583 59 E HA 0.136 4.481 4.350 -0.009 0.000 0.213 59 E C -0.387 176.117 176.600 -0.160 0.000 0.989 59 E CA -0.266 56.108 56.400 -0.043 0.000 0.991 59 E CB 1.308 31.046 29.700 0.063 0.000 1.040 59 E HN 0.098 nan 8.360 nan 0.000 0.481 60 V N 3.932 123.722 119.914 -0.206 0.000 2.540 60 V HA 0.011 4.126 4.120 -0.009 0.000 0.297 60 V C -2.006 173.865 176.094 -0.372 0.000 1.024 60 V CA -1.041 61.023 62.300 -0.393 0.000 1.105 60 V CB -0.015 31.718 31.823 -0.151 0.000 0.938 60 V HN 0.074 nan 8.190 nan 0.000 0.482 61 P HA -0.036 nan 4.420 nan 0.000 0.266 61 P C 0.988 178.201 177.300 -0.146 0.000 1.186 61 P CA 0.077 63.007 63.100 -0.284 0.000 0.767 61 P CB 0.542 32.065 31.700 -0.294 0.000 0.820 62 E N 2.488 122.636 120.200 -0.087 0.000 2.070 62 E HA -0.270 4.075 4.350 -0.009 0.000 0.197 62 E C 0.925 177.510 176.600 -0.025 0.000 1.004 62 E CA 1.934 58.305 56.400 -0.048 0.000 0.805 62 E CB -0.320 29.359 29.700 -0.035 0.000 0.744 62 E HN 0.557 nan 8.360 nan 0.000 0.451 63 D N -0.953 119.437 120.400 -0.018 0.000 2.352 63 D HA -0.114 4.521 4.640 -0.009 0.000 0.232 63 D C 1.282 177.619 176.300 0.060 0.000 1.055 63 D CA 0.304 54.312 54.000 0.014 0.000 0.891 63 D CB -0.217 40.592 40.800 0.016 0.000 0.897 63 D HN 0.262 nan 8.370 nan 0.000 0.529 64 M N -0.307 119.328 119.600 0.059 0.000 2.504 64 M HA 0.116 4.591 4.480 -0.009 0.000 0.370 64 M C 0.986 177.415 176.300 0.216 0.000 1.110 64 M CA -0.332 55.095 55.300 0.212 0.000 0.938 64 M CB 1.022 33.669 32.600 0.080 0.000 1.460 64 M HN -0.194 nan 8.290 nan 0.000 0.535 65 Q N 1.037 120.886 119.800 0.081 0.000 2.234 65 Q HA -0.178 4.157 4.340 -0.009 0.000 0.206 65 Q C 1.196 177.223 176.000 0.045 0.000 0.980 65 Q CA 1.598 57.428 55.803 0.045 0.000 0.869 65 Q CB -0.121 28.617 28.738 0.000 0.000 0.912 65 Q HN 0.577 nan 8.270 nan 0.000 0.436 66 E N -0.215 119.989 120.200 0.007 0.000 2.209 66 E HA -0.142 4.203 4.350 -0.009 0.000 0.196 66 E C 1.478 177.986 176.600 -0.152 0.000 0.993 66 E CA 0.762 57.089 56.400 -0.122 0.000 0.819 66 E CB -0.604 28.930 29.700 -0.277 0.000 0.745 66 E HN 0.337 nan 8.360 nan 0.000 0.477 67 F N 0.304 120.263 119.950 0.015 0.000 2.407 67 F HA 0.060 4.582 4.527 -0.007 0.000 0.299 67 F C 1.812 177.649 175.800 0.061 0.000 1.097 67 F CA 0.487 58.529 58.000 0.069 0.000 1.422 67 F CB -0.181 38.897 39.000 0.130 0.000 1.067 67 F HN -0.024 nan 8.300 nan 0.000 0.539 68 I N -0.375 120.296 120.570 0.169 0.000 2.113 68 I HA -0.331 3.834 4.170 -0.009 0.000 0.238 68 I C 2.583 178.716 176.117 0.027 0.000 1.070 68 I CA 1.561 62.913 61.300 0.086 0.000 1.332 68 I CB -0.644 37.380 38.000 0.040 0.000 1.044 68 I HN 0.128 nan 8.210 nan 0.000 0.402 69 Q N 0.969 120.761 119.800 -0.012 0.000 2.124 69 Q HA -0.199 4.136 4.340 -0.009 0.000 0.202 69 Q C 2.424 178.382 176.000 -0.069 0.000 0.977 69 Q CA 1.389 57.160 55.803 -0.052 0.000 0.850 69 Q CB 0.042 28.739 28.738 -0.068 0.000 0.901 69 Q HN 0.520 nan 8.270 nan 0.000 0.429 70 L N 0.623 121.808 121.223 -0.063 0.000 2.017 70 L HA -0.231 4.104 4.340 -0.009 0.000 0.208 70 L C 2.135 178.984 176.870 -0.035 0.000 1.073 70 L CA 1.401 56.192 54.840 -0.081 0.000 0.745 70 L CB -0.582 41.413 42.059 -0.106 0.000 0.894 70 L HN 0.435 nan 8.230 nan 0.000 0.432 71 N N -0.281 118.455 118.700 0.060 0.000 2.061 71 N HA -0.222 4.513 4.740 -0.009 0.000 0.193 71 N C 1.790 177.241 175.510 -0.099 0.000 1.030 71 N CA 1.493 54.563 53.050 0.033 0.000 0.856 71 N CB -0.051 38.490 38.487 0.091 0.000 1.023 71 N HN 0.365 nan 8.380 nan 0.000 0.424 72 A N 2.038 124.786 122.820 -0.120 0.000 1.873 72 A HA -0.194 4.121 4.320 -0.009 0.000 0.218 72 A C 2.100 179.539 177.584 -0.242 0.000 1.193 72 A CA 1.419 53.332 52.037 -0.207 0.000 0.629 72 A CB -0.435 18.474 19.000 -0.150 0.000 0.826 72 A HN 0.253 nan 8.150 nan 0.000 0.447 73 E N -0.110 119.971 120.200 -0.198 0.000 2.031 73 E HA -0.135 4.209 4.350 -0.009 0.000 0.193 73 E C 2.053 178.483 176.600 -0.283 0.000 0.994 73 E CA 1.211 57.483 56.400 -0.213 0.000 0.800 73 E CB -0.454 29.135 29.700 -0.185 0.000 0.752 73 E HN 0.673 nan 8.360 nan 0.000 0.447 74 L N 0.452 121.457 121.223 -0.364 0.000 2.395 74 L HA 0.005 4.340 4.340 -0.009 0.000 0.218 74 L C 2.372 178.993 176.870 -0.415 0.000 1.130 74 L CA 0.525 54.993 54.840 -0.621 0.000 0.826 74 L CB -0.318 41.087 42.059 -1.089 0.000 0.941 74 L HN 0.026 nan 8.230 nan 0.000 0.451 75 A N -0.279 122.365 122.820 -0.293 0.000 2.067 75 A HA -0.132 4.183 4.320 -0.009 0.000 0.219 75 A C 2.145 179.478 177.584 -0.418 0.000 1.158 75 A CA 1.027 52.861 52.037 -0.339 0.000 0.661 75 A CB -0.170 18.579 19.000 -0.418 0.000 0.801 75 A HN 0.306 nan 8.150 nan 0.000 0.452 76 E N -0.120 119.903 120.200 -0.296 0.000 2.106 76 E HA -0.124 4.221 4.350 -0.009 0.000 0.192 76 E C 2.073 178.620 176.600 -0.089 0.000 0.984 76 E CA 1.783 58.074 56.400 -0.182 0.000 0.806 76 E CB -0.424 29.185 29.700 -0.151 0.000 0.750 76 E HN 0.694 nan 8.360 nan 0.000 0.458 77 V N -3.816 116.049 119.914 -0.082 0.000 3.565 77 V HA 0.192 4.307 4.120 -0.009 0.000 0.260 77 V C 0.529 176.789 176.094 0.277 0.000 1.231 77 V CA -0.318 62.007 62.300 0.041 0.000 1.100 77 V CB -0.139 31.663 31.823 -0.036 0.000 0.807 77 V HN -0.036 nan 8.190 nan 0.000 0.454 78 W N 2.366 123.715 121.300 0.081 0.000 2.449 78 W HA 0.616 5.273 4.660 -0.005 0.000 0.331 78 W C -2.388 174.292 176.519 0.268 0.000 1.119 78 W CA -3.053 54.385 57.345 0.155 0.000 1.240 78 W CB 0.427 29.991 29.460 0.174 0.000 1.251 78 W HN 0.028 nan 8.180 nan 0.000 0.576 79 P HA -0.068 nan 4.420 nan 0.000 0.268 79 P C -0.038 177.394 177.300 0.220 0.000 1.205 79 P CA 0.020 63.278 63.100 0.264 0.000 0.771 79 P CB 0.748 32.514 31.700 0.111 0.000 0.858 80 N N 2.439 121.181 118.700 0.069 0.000 2.412 80 N HA 0.051 4.786 4.740 -0.009 0.000 0.254 80 N C -0.487 174.905 175.510 -0.196 0.000 1.232 80 N CA -0.156 52.659 53.050 -0.392 0.000 0.880 80 N CB 0.256 38.559 38.487 -0.306 0.000 1.076 80 N HN 0.427 nan 8.380 nan 0.000 0.458 81 I N 3.029 123.478 120.570 -0.203 0.000 2.418 81 I HA 0.168 4.332 4.170 -0.009 0.000 0.287 81 I C 0.845 176.906 176.117 -0.093 0.000 1.008 81 I CA -0.328 60.907 61.300 -0.107 0.000 1.104 81 I CB 1.526 39.479 38.000 -0.078 0.000 1.264 81 I HN 0.703 nan 8.210 nan 0.000 0.438 82 T N 1.601 116.108 114.554 -0.078 0.000 2.959 82 T HA 0.351 4.696 4.350 -0.009 0.000 0.254 82 T C 0.421 175.084 174.700 -0.062 0.000 1.003 82 T CA -0.161 61.903 62.100 -0.061 0.000 0.950 82 T CB 0.114 68.953 68.868 -0.049 0.000 1.090 82 T HN 0.554 nan 8.240 nan 0.000 0.503 83 E N 1.459 121.620 120.200 -0.065 0.000 2.191 83 E HA 0.388 4.733 4.350 -0.009 0.000 0.274 83 E C -0.751 175.804 176.600 -0.074 0.000 0.948 83 E CA -0.819 55.544 56.400 -0.062 0.000 0.802 83 E CB 2.121 31.792 29.700 -0.048 0.000 1.137 83 E HN 0.172 nan 8.360 nan 0.000 0.397 84 K N 2.814 123.169 120.400 -0.074 0.000 2.380 84 K HA 0.025 4.339 4.320 -0.009 0.000 0.267 84 K C -0.075 176.492 176.600 -0.055 0.000 0.990 84 K CA 0.361 56.604 56.287 -0.074 0.000 0.946 84 K CB 0.556 33.019 32.500 -0.062 0.000 0.937 84 K HN 0.523 nan 8.250 nan 0.000 0.491 85 K N 1.714 122.084 120.400 -0.050 0.000 2.283 85 K HA 0.280 4.594 4.320 -0.009 0.000 0.257 85 K C -1.063 175.523 176.600 -0.024 0.000 1.066 85 K CA -0.932 55.332 56.287 -0.038 0.000 0.891 85 K CB 0.639 33.111 32.500 -0.047 0.000 1.438 85 K HN 0.355 nan 8.250 nan 0.000 0.464 86 D N 2.265 122.653 120.400 -0.020 0.000 2.414 86 D HA 0.200 4.835 4.640 -0.009 0.000 0.242 86 D C -2.107 174.183 176.300 -0.018 0.000 1.129 86 D CA -0.803 53.193 54.000 -0.007 0.000 0.885 86 D CB 0.624 41.418 40.800 -0.010 0.000 1.198 86 D HN 0.245 nan 8.370 nan 0.000 0.437 87 P HA 0.012 nan 4.420 nan 0.000 0.269 87 P C 0.153 177.394 177.300 -0.098 0.000 1.217 87 P CA -0.166 62.887 63.100 -0.079 0.000 0.783 87 P CB 0.579 32.255 31.700 -0.041 0.000 0.898 88 L N 3.518 124.650 121.223 -0.151 0.000 2.483 88 L HA 0.021 4.356 4.340 -0.009 0.000 0.275 88 L C -1.068 175.764 176.870 -0.064 0.000 1.220 88 L CA -1.070 53.708 54.840 -0.103 0.000 0.833 88 L CB -0.144 41.840 42.059 -0.125 0.000 1.102 88 L HN 0.394 nan 8.230 nan 0.000 0.490 89 P HA -0.117 nan 4.420 nan 0.000 0.215 89 P C 0.085 177.401 177.300 0.027 0.000 1.153 89 P CA 1.159 64.260 63.100 0.003 0.000 0.853 89 P CB 0.202 31.907 31.700 0.009 0.000 0.788 90 D N -1.837 118.601 120.400 0.062 0.000 2.491 90 D HA 0.256 4.891 4.640 -0.009 0.000 0.228 90 D C 1.494 177.894 176.300 0.166 0.000 1.183 90 D CA -0.096 53.973 54.000 0.115 0.000 0.827 90 D CB -0.467 40.440 40.800 0.178 0.000 0.989 90 D HN -0.040 nan 8.370 nan 0.000 0.494 91 A N 0.871 123.721 122.820 0.050 0.000 1.917 91 A HA -0.252 4.063 4.320 -0.009 0.000 0.219 91 A C 1.872 179.502 177.584 0.077 0.000 1.182 91 A CA 1.578 53.594 52.037 -0.034 0.000 0.633 91 A CB -0.211 18.581 19.000 -0.347 0.000 0.819 91 A HN 0.265 nan 8.150 nan 0.000 0.448 92 E N 0.212 120.479 120.200 0.112 0.000 2.435 92 E HA -0.012 4.333 4.350 -0.009 0.000 0.195 92 E C 0.819 177.463 176.600 0.074 0.000 1.029 92 E CA 0.838 57.325 56.400 0.145 0.000 0.865 92 E CB -0.391 29.392 29.700 0.139 0.000 0.833 92 E HN 0.511 nan 8.360 nan 0.000 0.510 93 D N 0.400 120.811 120.400 0.018 0.000 2.144 93 D HA -0.126 4.509 4.640 -0.009 0.000 0.200 93 D C 0.808 176.987 176.300 -0.201 0.000 0.978 93 D CA 0.970 54.893 54.000 -0.128 0.000 0.833 93 D CB -0.264 40.391 40.800 -0.241 0.000 0.961 93 D HN 0.387 nan 8.370 nan 0.000 0.470 94 W N 1.087 122.379 121.300 -0.012 0.000 3.003 94 W HA 0.052 4.708 4.660 -0.006 0.000 0.257 94 W C 0.577 177.111 176.519 0.026 0.000 1.308 94 W CA -0.551 56.787 57.345 -0.012 0.000 1.529 94 W CB 0.256 29.688 29.460 -0.048 0.000 1.115 94 W HN -0.226 nan 8.180 nan 0.000 0.659 95 D N 0.227 120.768 120.400 0.235 0.000 2.346 95 D HA 0.227 4.862 4.640 -0.009 0.000 0.260 95 D C 1.222 177.617 176.300 0.158 0.000 1.252 95 D CA 1.587 55.718 54.000 0.219 0.000 0.895 95 D CB 0.679 41.633 40.800 0.256 0.000 1.097 95 D HN 0.296 nan 8.370 nan 0.000 0.489 96 G N 2.644 111.538 108.800 0.157 0.000 2.218 96 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.216 96 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.216 96 G C 0.330 175.298 174.900 0.114 0.000 0.994 96 G CA 0.033 45.203 45.100 0.116 0.000 0.637 96 G HN 0.558 nan 8.290 nan 0.000 0.505 97 V N 2.708 122.712 119.914 0.151 0.000 2.521 97 V HA 0.311 4.425 4.120 -0.009 0.000 0.286 97 V C 0.924 177.131 176.094 0.189 0.000 1.034 97 V CA 0.247 62.647 62.300 0.166 0.000 1.045 97 V CB 1.081 33.056 31.823 0.253 0.000 0.974 97 V HN 0.364 nan 8.190 nan 0.000 0.480 98 K N 3.106 123.596 120.400 0.149 0.000 2.098 98 K HA 0.551 4.866 4.320 -0.009 0.000 0.257 98 K C 1.055 177.753 176.600 0.163 0.000 0.999 98 K CA 0.115 56.484 56.287 0.138 0.000 0.924 98 K CB 0.778 33.337 32.500 0.099 0.000 1.028 98 K HN 0.990 nan 8.250 nan 0.000 0.466 99 G N 1.613 110.501 108.800 0.147 0.000 2.273 99 G HA2 -0.308 3.646 3.960 -0.009 0.000 0.280 99 G HA3 -0.308 3.646 3.960 -0.009 0.000 0.280 99 G C 0.382 175.376 174.900 0.156 0.000 1.047 99 G CA 0.336 45.517 45.100 0.136 0.000 0.869 99 G HN 0.663 nan 8.290 nan 0.000 0.502 100 K N -0.948 119.572 120.400 0.199 0.000 2.525 100 K HA 0.168 4.482 4.320 -0.009 0.000 0.192 100 K C 2.405 179.070 176.600 0.108 0.000 1.029 100 K CA 0.574 57.000 56.287 0.233 0.000 1.029 100 K CB 0.020 32.633 32.500 0.187 0.000 0.814 100 K HN 0.406 nan 8.250 nan 0.000 0.503 101 L N 2.190 123.465 121.223 0.088 0.000 2.127 101 L HA -0.230 4.104 4.340 -0.009 0.000 0.211 101 L C 2.282 179.093 176.870 -0.098 0.000 1.089 101 L CA 1.709 56.547 54.840 -0.003 0.000 0.757 101 L CB -0.414 41.636 42.059 -0.015 0.000 0.899 101 L HN 0.232 nan 8.230 nan 0.000 0.434 102 Q N -2.094 117.615 119.800 -0.151 0.000 2.364 102 Q HA -0.227 4.108 4.340 -0.009 0.000 0.209 102 Q C 1.168 176.966 176.000 -0.336 0.000 0.977 102 Q CA 2.059 57.712 55.803 -0.251 0.000 0.885 102 Q CB -0.644 27.915 28.738 -0.298 0.000 0.941 102 Q HN 0.645 nan 8.270 nan 0.000 0.464 103 H N -0.310 118.714 119.070 -0.077 0.000 2.551 103 H HA 0.221 4.772 4.556 -0.009 0.000 0.271 103 H C -0.248 175.008 175.328 -0.121 0.000 0.984 103 H CA -0.671 55.300 56.048 -0.128 0.000 1.164 103 H CB 0.494 30.099 29.762 -0.262 0.000 1.437 103 H HN 0.132 nan 8.280 nan 0.000 0.550 104 L N 2.378 123.587 121.223 -0.024 0.000 2.499 104 L HA 0.035 4.370 4.340 -0.009 0.000 0.273 104 L C -0.126 176.776 176.870 0.053 0.000 1.195 104 L CA 0.297 55.131 54.840 -0.011 0.000 0.882 104 L CB 0.476 42.489 42.059 -0.077 0.000 1.133 104 L HN 0.165 nan 8.230 nan 0.000 0.483 105 E N 5.029 125.298 120.200 0.115 0.000 2.183 105 E HA 0.383 4.728 4.350 -0.009 0.000 0.271 105 E C -0.597 176.160 176.600 0.261 0.000 0.919 105 E CA -0.872 55.605 56.400 0.128 0.000 0.781 105 E CB 1.736 31.479 29.700 0.072 0.000 1.140 105 E HN 0.553 nan 8.360 nan 0.000 0.402 106 R N 0.000 120.651 120.500 0.251 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.333 56.100 0.389 0.000 0.921 106 R CB 0.000 30.433 30.300 0.222 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535