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 1rfx_1_A DATA FIRST_RESID 6 DATA SEQUENCE CPIDEAIDKK IKQDFNSLFP NAIKNIGLNc WTVSSRGKLA ScPEGTAVLS DATA SEQUENCE cScGSAcGSW DIREEKVcHc QcARIDWTAA RccKLQVAS 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 174.989 174.990 -0.001 0.000 1.270 6 C CA 0.000 59.017 59.018 -0.002 0.000 1.963 6 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 7 P HA -0.105 nan 4.420 nan 0.000 0.215 7 P C 1.471 178.772 177.300 0.001 0.000 1.153 7 P CA 1.485 64.585 63.100 0.000 0.000 0.853 7 P CB 0.361 32.061 31.700 0.001 0.000 0.788 8 I N -0.663 119.908 120.570 0.001 0.000 2.235 8 I HA -0.184 3.989 4.170 0.006 0.000 0.241 8 I C 1.737 177.855 176.117 0.002 0.000 1.085 8 I CA 1.473 62.774 61.300 0.002 0.000 1.378 8 I CB -0.850 37.151 38.000 0.002 0.000 1.076 8 I HN -0.138 nan 8.210 nan 0.000 0.415 9 D N 0.698 121.098 120.400 0.001 0.000 2.133 9 D HA -0.234 4.410 4.640 0.006 0.000 0.195 9 D C 2.166 178.465 176.300 -0.001 0.000 0.997 9 D CA 1.549 55.549 54.000 -0.001 0.000 0.840 9 D CB -0.153 40.645 40.800 -0.002 0.000 0.947 9 D HN 0.159 nan 8.370 nan 0.000 0.452 10 E N -0.095 120.104 120.200 -0.001 0.000 2.047 10 E HA -0.133 4.221 4.350 0.006 0.000 0.191 10 E C 2.150 178.751 176.600 0.001 0.000 0.987 10 E CA 1.129 57.528 56.400 -0.002 0.000 0.799 10 E CB -0.575 29.123 29.700 -0.002 0.000 0.752 10 E HN 0.399 nan 8.360 nan 0.000 0.449 11 A N 0.380 123.202 122.820 0.003 0.000 1.902 11 A HA -0.049 4.275 4.320 0.006 0.000 0.217 11 A C 2.380 179.969 177.584 0.007 0.000 1.181 11 A CA 1.714 53.754 52.037 0.005 0.000 0.623 11 A CB -0.644 18.359 19.000 0.005 0.000 0.818 11 A HN 0.555 nan 8.150 nan 0.000 0.443 12 I N -0.595 119.979 120.570 0.007 0.000 2.252 12 I HA -0.217 3.957 4.170 0.006 0.000 0.245 12 I C 2.284 178.406 176.117 0.009 0.000 1.102 12 I CA 1.747 63.053 61.300 0.009 0.000 1.385 12 I CB -0.428 37.577 38.000 0.008 0.000 1.064 12 I HN 0.402 nan 8.210 nan 0.000 0.414 13 D N 1.282 121.684 120.400 0.003 0.000 2.116 13 D HA -0.291 4.352 4.640 0.006 0.000 0.193 13 D C 2.198 178.499 176.300 0.002 0.000 0.998 13 D CA 1.659 55.657 54.000 -0.002 0.000 0.836 13 D CB -0.031 40.764 40.800 -0.009 0.000 0.951 13 D HN 0.104 nan 8.370 nan 0.000 0.449 14 K N 0.187 120.590 120.400 0.005 0.000 2.063 14 K HA -0.246 4.078 4.320 0.006 0.000 0.208 14 K C 2.137 178.750 176.600 0.021 0.000 1.048 14 K CA 1.450 57.743 56.287 0.010 0.000 0.928 14 K CB -0.112 32.394 32.500 0.009 0.000 0.713 14 K HN 0.020 nan 8.250 nan 0.000 0.442 15 K N 0.696 121.109 120.400 0.022 0.000 2.097 15 K HA -0.072 4.252 4.320 0.006 0.000 0.205 15 K C 1.987 178.615 176.600 0.046 0.000 1.050 15 K CA 1.252 57.557 56.287 0.031 0.000 0.938 15 K CB -0.066 32.449 32.500 0.025 0.000 0.718 15 K HN 0.152 nan 8.250 nan 0.000 0.442 16 I N 1.094 121.689 120.570 0.042 0.000 2.163 16 I HA -0.328 3.845 4.170 0.006 0.000 0.243 16 I C 2.183 178.355 176.117 0.091 0.000 1.085 16 I CA 1.517 62.854 61.300 0.060 0.000 1.347 16 I CB -0.196 37.823 38.000 0.033 0.000 1.044 16 I HN 0.163 nan 8.210 nan 0.000 0.408 17 K N 0.316 120.748 120.400 0.055 0.000 2.026 17 K HA -0.204 4.119 4.320 0.006 0.000 0.208 17 K C 2.199 178.870 176.600 0.117 0.000 1.048 17 K CA 1.377 57.702 56.287 0.063 0.000 0.929 17 K CB -0.205 32.302 32.500 0.011 0.000 0.713 17 K HN 0.364 nan 8.250 nan 0.000 0.439 18 Q N 0.786 120.636 119.800 0.082 0.000 2.061 18 Q HA -0.197 4.146 4.340 0.006 0.000 0.204 18 Q C 1.696 177.752 176.000 0.094 0.000 0.984 18 Q CA 1.708 57.558 55.803 0.078 0.000 0.846 18 Q CB -0.073 28.695 28.738 0.051 0.000 0.902 18 Q HN 0.258 nan 8.270 nan 0.000 0.421 19 D N -0.046 120.412 120.400 0.098 0.000 2.117 19 D HA -0.149 4.494 4.640 0.006 0.000 0.197 19 D C 1.439 177.809 176.300 0.118 0.000 0.987 19 D CA 0.758 54.812 54.000 0.090 0.000 0.829 19 D CB -0.298 40.551 40.800 0.081 0.000 0.961 19 D HN 0.132 nan 8.370 nan 0.000 0.460 20 F N 1.621 121.593 119.950 0.037 0.000 2.126 20 F HA -0.198 4.330 4.527 0.002 0.000 0.299 20 F C 1.774 177.623 175.800 0.082 0.000 1.096 20 F CA 1.537 59.570 58.000 0.054 0.000 1.255 20 F CB -0.342 38.668 39.000 0.016 0.000 0.997 20 F HN -0.049 nan 8.300 nan 0.000 0.479 21 N N -0.976 117.852 118.700 0.214 0.000 2.364 21 N HA -0.160 4.584 4.740 0.006 0.000 0.183 21 N C 1.765 177.301 175.510 0.043 0.000 1.022 21 N CA 1.025 54.155 53.050 0.133 0.000 0.883 21 N CB -0.109 38.459 38.487 0.134 0.000 0.965 21 N HN 0.205 nan 8.380 nan 0.000 0.438 22 S N 0.456 116.166 115.700 0.017 0.000 2.387 22 S HA 0.145 4.618 4.470 0.006 0.000 0.221 22 S C 1.880 176.451 174.600 -0.049 0.000 1.041 22 S CA 0.304 58.500 58.200 -0.006 0.000 0.959 22 S CB 0.082 63.285 63.200 0.005 0.000 0.843 22 S HN 0.177 nan 8.310 nan 0.000 0.488 23 L N 0.167 121.341 121.223 -0.082 0.000 2.093 23 L HA -0.060 4.283 4.340 0.006 0.000 0.208 23 L C 2.185 178.948 176.870 -0.180 0.000 1.085 23 L CA 1.215 55.985 54.840 -0.116 0.000 0.755 23 L CB -0.465 41.534 42.059 -0.101 0.000 0.904 23 L HN 0.268 nan 8.230 nan 0.000 0.435 24 F N 1.652 121.327 119.950 -0.460 0.000 2.075 24 F HA -0.095 4.434 4.527 0.005 0.000 0.297 24 F C -0.461 175.204 175.800 -0.225 0.000 1.113 24 F CA 1.352 59.064 58.000 -0.479 0.000 1.218 24 F CB -1.435 37.077 39.000 -0.814 0.000 0.984 24 F HN 0.020 nan 8.300 nan 0.000 0.472 25 P HA -0.189 nan 4.420 nan 0.000 0.216 25 P C 0.957 178.137 177.300 -0.200 0.000 1.150 25 P CA 2.039 65.036 63.100 -0.171 0.000 0.837 25 P CB -0.284 31.400 31.700 -0.027 0.000 0.786 26 N N -0.420 118.184 118.700 -0.159 0.000 2.244 26 N HA -0.122 4.621 4.740 0.006 0.000 0.183 26 N C 1.648 177.059 175.510 -0.165 0.000 1.016 26 N CA 1.231 54.203 53.050 -0.130 0.000 0.866 26 N CB -0.525 37.908 38.487 -0.091 0.000 0.980 26 N HN -0.035 nan 8.380 nan 0.000 0.430 27 A N 0.506 123.184 122.820 -0.237 0.000 1.897 27 A HA -0.032 4.291 4.320 0.006 0.000 0.215 27 A C 1.927 179.350 177.584 -0.269 0.000 1.181 27 A CA 0.859 52.754 52.037 -0.236 0.000 0.620 27 A CB -0.501 18.342 19.000 -0.261 0.000 0.821 27 A HN 0.302 nan 8.150 nan 0.000 0.443 28 I N 0.338 120.663 120.570 -0.408 0.000 2.361 28 I HA -0.194 3.979 4.170 0.006 0.000 0.251 28 I C 1.966 177.974 176.117 -0.182 0.000 1.133 28 I CA 1.379 62.481 61.300 -0.330 0.000 1.413 28 I CB -1.226 36.515 38.000 -0.431 0.000 1.073 28 I HN 0.357 nan 8.210 nan 0.000 0.424 29 K N 0.705 121.011 120.400 -0.157 0.000 2.360 29 K HA -0.126 4.198 4.320 0.006 0.000 0.201 29 K C 1.289 177.843 176.600 -0.077 0.000 1.046 29 K CA 0.726 56.955 56.287 -0.097 0.000 0.945 29 K CB -0.111 32.340 32.500 -0.082 0.000 0.750 29 K HN 0.343 nan 8.250 nan 0.000 0.464 30 N N 0.513 119.162 118.700 -0.086 0.000 2.398 30 N HA 0.061 4.805 4.740 0.006 0.000 0.188 30 N C 0.172 175.652 175.510 -0.050 0.000 1.122 30 N CA 0.506 53.520 53.050 -0.061 0.000 0.866 30 N CB 0.349 38.800 38.487 -0.062 0.000 0.970 30 N HN 0.153 nan 8.380 nan 0.000 0.462 31 I N 0.415 120.949 120.570 -0.061 0.000 2.359 31 I HA 0.398 4.571 4.170 0.006 0.000 0.294 31 I C 0.687 176.788 176.117 -0.027 0.000 0.987 31 I CA -0.727 60.548 61.300 -0.041 0.000 1.225 31 I CB 1.658 39.626 38.000 -0.052 0.000 1.366 31 I HN -0.114 nan 8.210 nan 0.000 0.466 32 G N 5.631 114.426 108.800 -0.008 0.000 2.533 32 G HA2 0.643 4.607 3.960 0.006 0.000 0.304 32 G HA3 0.643 4.607 3.960 0.006 0.000 0.304 32 G C -1.195 173.712 174.900 0.012 0.000 1.263 32 G CA -0.750 44.350 45.100 0.001 0.000 0.964 32 G HN 0.308 nan 8.290 nan 0.000 0.479 33 L N 1.570 122.798 121.223 0.008 0.000 2.418 33 L HA 0.209 4.552 4.340 0.006 0.000 0.274 33 L C 0.780 177.667 176.870 0.029 0.000 1.135 33 L CA 0.087 54.932 54.840 0.009 0.000 0.870 33 L CB 0.681 42.736 42.059 -0.007 0.000 1.154 33 L HN 0.556 nan 8.230 nan 0.000 0.462 34 N N 3.270 122.003 118.700 0.055 0.000 2.443 34 N HA 0.409 5.153 4.740 0.006 0.000 0.269 34 N C -1.535 174.036 175.510 0.102 0.000 0.985 34 N CA -0.530 52.599 53.050 0.131 0.000 0.921 34 N CB 0.953 39.572 38.487 0.219 0.000 1.195 34 N HN 0.524 nan 8.380 nan 0.000 0.492 35 c N 3.246 121.899 118.600 0.088 0.000 2.561 35 c HA 0.736 5.309 4.570 0.006 0.000 0.319 35 c C -0.740 173.434 174.090 0.140 0.000 1.198 35 c CA -0.737 55.553 56.329 -0.066 0.000 1.665 35 c CB -0.188 42.267 42.510 -0.092 0.000 2.258 35 c HN 0.933 nan 8.230 nan 0.000 0.493 36 W N -0.039 121.247 121.300 -0.023 0.000 3.025 36 W HA 0.689 5.352 4.660 0.005 0.000 0.343 36 W C -1.124 175.375 176.519 -0.034 0.000 1.246 36 W CA -0.701 56.628 57.345 -0.027 0.000 1.178 36 W CB 0.145 29.591 29.460 -0.022 0.000 1.463 36 W HN 0.415 nan 8.180 nan 0.000 0.578 37 T N 1.970 116.673 114.554 0.249 0.000 2.795 37 T HA 0.512 4.866 4.350 0.006 0.000 0.282 37 T C -0.871 173.968 174.700 0.231 0.000 0.980 37 T CA -0.429 61.743 62.100 0.120 0.000 1.012 37 T CB 1.285 70.182 68.868 0.048 0.000 0.936 37 T HN 0.377 nan 8.240 nan 0.000 0.457 38 V N 3.653 123.654 119.914 0.145 0.000 2.370 38 V HA 0.428 4.552 4.120 0.006 0.000 0.283 38 V C -0.032 176.124 176.094 0.104 0.000 1.023 38 V CA -0.579 61.816 62.300 0.157 0.000 0.857 38 V CB 1.510 33.421 31.823 0.146 0.000 0.985 38 V HN 0.962 nan 8.190 nan 0.000 0.443 39 S N 3.441 119.218 115.700 0.128 0.000 2.478 39 S HA 0.692 5.166 4.470 0.006 0.000 0.312 39 S C -0.275 174.519 174.600 0.322 0.000 1.094 39 S CA -0.552 57.761 58.200 0.187 0.000 1.081 39 S CB 1.612 64.863 63.200 0.086 0.000 1.007 39 S HN 0.711 nan 8.310 nan 0.000 0.475 40 S N 2.005 117.905 115.700 0.334 0.000 2.548 40 S HA 0.471 4.944 4.470 0.006 0.000 0.286 40 S C -0.273 174.350 174.600 0.039 0.000 1.098 40 S CA -0.991 57.331 58.200 0.203 0.000 0.930 40 S CB 1.284 64.537 63.200 0.089 0.000 1.070 40 S HN 0.580 nan 8.310 nan 0.000 0.480 41 R N 1.141 121.438 120.500 -0.339 0.000 2.643 41 R HA 0.530 4.873 4.340 0.006 0.000 0.270 41 R C 1.049 177.176 176.300 -0.288 0.000 1.061 41 R CA 0.770 56.480 56.100 -0.650 0.000 1.107 41 R CB 0.118 29.975 30.300 -0.738 0.000 0.999 41 R HN 0.998 nan 8.270 nan 0.000 0.460 42 G N 1.556 110.201 108.800 -0.258 0.000 2.508 42 G HA2 -0.284 3.679 3.960 0.006 0.000 0.220 42 G HA3 -0.284 3.679 3.960 0.006 0.000 0.220 42 G C 0.011 174.881 174.900 -0.049 0.000 1.287 42 G CA -0.184 44.843 45.100 -0.122 0.000 0.916 42 G HN 0.588 nan 8.290 nan 0.000 0.574 43 K N -0.427 119.969 120.400 -0.008 0.000 2.367 43 K HA 0.408 4.732 4.320 0.006 0.000 0.194 43 K C 0.474 177.114 176.600 0.066 0.000 1.027 43 K CA 0.289 56.585 56.287 0.015 0.000 1.075 43 K CB 0.203 32.727 32.500 0.041 0.000 0.845 43 K HN 0.341 nan 8.250 nan 0.000 0.529 44 L N 0.484 121.749 121.223 0.070 0.000 2.408 44 L HA 0.587 4.931 4.340 0.006 0.000 0.268 44 L C -1.106 175.799 176.870 0.059 0.000 0.986 44 L CA -1.002 53.892 54.840 0.090 0.000 0.820 44 L CB 2.144 44.258 42.059 0.093 0.000 1.303 44 L HN -0.166 nan 8.230 nan 0.000 0.411 45 A N 1.641 124.494 122.820 0.054 0.000 2.381 45 A HA 0.708 5.031 4.320 0.006 0.000 0.299 45 A C -0.895 176.710 177.584 0.035 0.000 1.049 45 A CA -0.447 51.618 52.037 0.047 0.000 0.715 45 A CB 2.032 21.058 19.000 0.043 0.000 1.222 45 A HN 0.520 nan 8.150 nan 0.000 0.428 46 S N 0.988 116.713 115.700 0.042 0.000 2.475 46 S HA 0.552 5.025 4.470 0.006 0.000 0.298 46 S C -0.150 174.473 174.600 0.038 0.000 1.119 46 S CA -0.394 57.828 58.200 0.035 0.000 1.085 46 S CB 0.408 63.631 63.200 0.039 0.000 1.028 46 S HN 0.888 nan 8.310 nan 0.000 0.489 47 c N 6.299 124.907 118.600 0.014 0.000 2.463 47 c HA 0.568 5.141 4.570 0.006 0.000 0.380 47 c C -1.918 172.200 174.090 0.045 0.000 1.264 47 c CA -1.175 55.158 56.329 0.007 0.000 2.161 47 c CB 0.395 42.866 42.510 -0.066 0.000 2.515 47 c HN 0.698 nan 8.230 nan 0.000 0.565 48 P HA 0.139 nan 4.420 nan 0.000 0.274 48 P C -0.434 176.911 177.300 0.075 0.000 1.237 48 P CA -0.057 63.106 63.100 0.106 0.000 0.793 48 P CB 0.451 32.257 31.700 0.177 0.000 0.977 49 E N 0.004 120.241 120.200 0.062 0.000 2.467 49 E HA 0.183 4.536 4.350 0.006 0.000 0.264 49 E C 1.114 177.750 176.600 0.060 0.000 1.020 49 E CA 1.210 57.639 56.400 0.048 0.000 0.945 49 E CB -0.330 29.394 29.700 0.040 0.000 0.942 49 E HN 0.814 nan 8.360 nan 0.000 0.449 50 G N 2.258 111.085 108.800 0.044 0.000 2.157 50 G HA2 -0.259 3.704 3.960 0.006 0.000 0.248 50 G HA3 -0.259 3.704 3.960 0.006 0.000 0.248 50 G C 0.168 175.093 174.900 0.040 0.000 0.979 50 G CA 0.463 45.593 45.100 0.050 0.000 0.650 50 G HN 0.711 nan 8.290 nan 0.000 0.529 51 T N -2.708 111.850 114.554 0.007 0.000 2.896 51 T HA 0.904 5.258 4.350 0.006 0.000 0.297 51 T C -0.229 174.425 174.700 -0.077 0.000 1.108 51 T CA 0.318 62.378 62.100 -0.066 0.000 1.004 51 T CB 2.296 71.069 68.868 -0.158 0.000 1.159 51 T HN 1.771 nan 8.240 nan 0.000 0.499 52 A N 1.340 124.093 122.820 -0.112 0.000 2.325 52 A HA 0.748 5.071 4.320 0.006 0.000 0.333 52 A C -0.157 177.352 177.584 -0.125 0.000 1.155 52 A CA -0.843 51.141 52.037 -0.089 0.000 0.814 52 A CB 1.083 20.043 19.000 -0.067 0.000 1.206 52 A HN 0.924 nan 8.150 nan 0.000 0.482 53 V N 3.167 123.029 119.914 -0.086 0.000 2.461 53 V HA 0.100 4.223 4.120 0.006 0.000 0.275 53 V C 1.030 177.079 176.094 -0.074 0.000 1.047 53 V CA -0.137 62.107 62.300 -0.094 0.000 0.955 53 V CB 1.005 32.797 31.823 -0.052 0.000 0.988 53 V HN 0.902 nan 8.190 nan 0.000 0.471 54 L N 4.721 125.881 121.223 -0.105 0.000 2.221 54 L HA 0.323 4.667 4.340 0.006 0.000 0.202 54 L C 0.949 177.794 176.870 -0.041 0.000 1.074 54 L CA 1.531 56.331 54.840 -0.067 0.000 0.795 54 L CB 0.214 42.219 42.059 -0.090 0.000 0.960 54 L HN 0.955 nan 8.230 nan 0.000 0.458 55 S N -3.177 112.444 115.700 -0.131 0.000 2.643 55 S HA 0.539 5.012 4.470 0.006 0.000 0.266 55 S C -1.028 173.238 174.600 -0.556 0.000 1.130 55 S CA -0.882 57.163 58.200 -0.258 0.000 0.817 55 S CB 0.701 63.821 63.200 -0.135 0.000 1.107 55 S HN 0.085 nan 8.310 nan 0.000 0.471 56 c N 1.443 119.311 118.600 -1.221 0.000 2.971 56 c HA 1.030 5.604 4.570 0.006 0.000 0.310 56 c C -0.066 173.349 174.090 -1.125 0.000 1.285 56 c CA -0.202 55.422 56.329 -1.174 0.000 1.593 56 c CB 1.444 43.130 42.510 -1.374 0.000 2.076 56 c HN 1.293 nan 8.230 nan 0.000 0.472 57 S N -0.924 114.407 115.700 -0.614 0.000 2.607 57 S HA 0.644 5.117 4.470 0.006 0.000 0.273 57 S C -0.800 173.704 174.600 -0.160 0.000 1.148 57 S CA -0.509 57.486 58.200 -0.341 0.000 0.833 57 S CB 1.069 64.166 63.200 -0.171 0.000 1.130 57 S HN 0.800 nan 8.310 nan 0.000 0.470 58 c N 0.882 119.465 118.600 -0.029 0.000 3.512 58 c HA 0.806 5.379 4.570 0.006 0.000 0.276 58 c C 1.341 175.469 174.090 0.063 0.000 1.592 58 c CA 0.116 56.468 56.329 0.037 0.000 1.803 58 c CB -0.794 41.767 42.510 0.084 0.000 2.996 58 c HN 1.645 nan 8.230 nan 0.000 0.590 59 G N 1.782 110.609 108.800 0.044 0.000 2.760 59 G HA2 -0.167 3.796 3.960 0.006 0.000 0.246 59 G HA3 -0.167 3.796 3.960 0.006 0.000 0.246 59 G C 0.648 175.575 174.900 0.045 0.000 1.359 59 G CA 0.090 45.218 45.100 0.046 0.000 0.861 59 G HN 0.825 nan 8.290 nan 0.000 0.541 60 S N -0.774 114.948 115.700 0.038 0.000 2.555 60 S HA 0.343 4.816 4.470 0.006 0.000 0.230 60 S C 2.282 176.905 174.600 0.039 0.000 0.978 60 S CA 1.380 59.601 58.200 0.034 0.000 0.934 60 S CB 0.180 63.394 63.200 0.024 0.000 0.766 60 S HN 2.040 nan 8.310 nan 0.000 0.533 61 A N 0.118 122.965 122.820 0.045 0.000 1.903 61 A HA 0.303 4.627 4.320 0.006 0.000 0.213 61 A C 1.170 178.781 177.584 0.044 0.000 1.185 61 A CA 0.620 52.682 52.037 0.042 0.000 0.628 61 A CB -0.618 18.409 19.000 0.044 0.000 0.830 61 A HN 0.625 nan 8.150 nan 0.000 0.446 62 c N -1.437 117.198 118.600 0.057 0.000 2.507 62 c HA 0.706 5.280 4.570 0.006 0.000 0.319 62 c C 1.192 175.346 174.090 0.105 0.000 1.208 62 c CA 0.100 56.470 56.329 0.067 0.000 1.619 62 c CB 1.080 43.627 42.510 0.062 0.000 2.230 62 c HN 0.529 nan 8.230 nan 0.000 0.492 63 G N 2.482 111.345 108.800 0.105 0.000 3.528 63 G HA2 0.281 4.245 3.960 0.006 0.000 0.266 63 G HA3 0.281 4.245 3.960 0.006 0.000 0.266 63 G C -0.090 174.869 174.900 0.099 0.000 1.004 63 G CA 0.133 45.320 45.100 0.144 0.000 0.853 63 G HN 0.695 nan 8.290 nan 0.000 0.501 64 S N 1.954 117.700 115.700 0.077 0.000 2.474 64 S HA 0.676 5.150 4.470 0.006 0.000 0.321 64 S C -0.791 173.851 174.600 0.070 0.000 1.080 64 S CA -0.822 57.353 58.200 -0.041 0.000 1.106 64 S CB 0.749 63.929 63.200 -0.035 0.000 0.984 64 S HN 0.475 nan 8.310 nan 0.000 0.464 65 W N 2.234 123.522 121.300 -0.021 0.000 3.075 65 W HA 0.677 5.341 4.660 0.006 0.000 0.334 65 W C -1.592 174.942 176.519 0.024 0.000 1.243 65 W CA -0.921 56.412 57.345 -0.021 0.000 1.170 65 W CB 0.771 30.219 29.460 -0.021 0.000 1.452 65 W HN 0.572 nan 8.180 nan 0.000 0.572 66 D N -0.169 120.494 120.400 0.439 0.000 2.570 66 D HA 0.597 5.240 4.640 0.006 0.000 0.244 66 D C -1.334 175.197 176.300 0.385 0.000 1.178 66 D CA -0.637 53.569 54.000 0.343 0.000 0.881 66 D CB 2.412 43.324 40.800 0.187 0.000 1.453 66 D HN 0.338 nan 8.370 nan 0.000 0.447 67 I N 0.595 121.335 120.570 0.284 0.000 2.339 67 I HA 0.312 4.485 4.170 0.006 0.000 0.290 67 I C 0.243 176.430 176.117 0.117 0.000 0.994 67 I CA -0.666 60.750 61.300 0.193 0.000 1.191 67 I CB 1.190 39.294 38.000 0.173 0.000 1.343 67 I HN 0.021 nan 8.210 nan 0.000 0.458 68 R N 3.533 124.086 120.500 0.089 0.000 2.312 68 R HA 0.295 4.639 4.340 0.006 0.000 0.311 68 R C 0.246 176.564 176.300 0.031 0.000 1.004 68 R CA -0.347 55.779 56.100 0.044 0.000 0.902 68 R CB 1.223 31.534 30.300 0.017 0.000 1.073 68 R HN 0.531 nan 8.270 nan 0.000 0.457 69 E N 1.784 121.997 120.200 0.022 0.000 2.722 69 E HA -0.191 4.162 4.350 0.006 0.000 0.265 69 E C -0.370 176.241 176.600 0.018 0.000 1.081 69 E CA 1.175 57.584 56.400 0.016 0.000 0.781 69 E CB -1.571 28.136 29.700 0.011 0.000 1.372 69 E HN 0.908 nan 8.360 nan 0.000 0.423 70 E N -2.193 118.022 120.200 0.026 0.000 2.539 70 E HA -0.311 4.042 4.350 0.006 0.000 0.253 70 E C 0.825 177.432 176.600 0.012 0.000 1.145 70 E CA 1.764 58.177 56.400 0.022 0.000 0.738 70 E CB -1.297 28.412 29.700 0.015 0.000 1.308 70 E HN 0.720 nan 8.360 nan 0.000 0.409 71 K N -0.826 119.584 120.400 0.016 0.000 2.711 71 K HA 0.111 4.434 4.320 0.006 0.000 0.197 71 K C -0.098 176.510 176.600 0.014 0.000 1.535 71 K CA 0.454 56.747 56.287 0.009 0.000 1.170 71 K CB 1.155 33.663 32.500 0.013 0.000 1.596 71 K HN -0.032 nan 8.250 nan 0.000 0.584 72 V N 2.200 122.132 119.914 0.030 0.000 2.409 72 V HA 0.300 4.424 4.120 0.006 0.000 0.291 72 V C -0.252 175.883 176.094 0.069 0.000 1.020 72 V CA -1.016 61.310 62.300 0.042 0.000 0.848 72 V CB 1.131 32.981 31.823 0.045 0.000 0.990 72 V HN 0.238 nan 8.190 nan 0.000 0.430 73 c N 5.256 123.885 118.600 0.048 0.000 2.585 73 c HA 0.294 4.867 4.570 0.006 0.000 0.406 73 c C 0.392 174.569 174.090 0.145 0.000 1.312 73 c CA -0.132 56.232 56.329 0.059 0.000 1.924 73 c CB -0.947 41.525 42.510 -0.064 0.000 2.578 73 c HN 0.936 nan 8.230 nan 0.000 0.580 74 H N 3.005 122.134 119.070 0.099 0.000 2.727 74 H HA 0.350 4.909 4.556 0.006 0.000 0.330 74 H C -1.024 174.399 175.328 0.158 0.000 0.986 74 H CA -0.499 55.611 56.048 0.102 0.000 1.251 74 H CB 1.058 30.874 29.762 0.090 0.000 1.493 74 H HN 0.680 nan 8.280 nan 0.000 0.515 75 c N 4.381 122.817 118.600 -0.274 0.000 2.452 75 c HA 0.128 4.702 4.570 0.006 0.000 0.379 75 c C 1.547 175.361 174.090 -0.460 0.000 1.275 75 c CA -0.259 55.952 56.329 -0.197 0.000 2.056 75 c CB 0.942 43.416 42.510 -0.061 0.000 2.506 75 c HN 0.875 nan 8.230 nan 0.000 0.560 76 Q N 0.605 120.265 119.800 -0.234 0.000 2.392 76 Q HA 0.083 4.427 4.340 0.006 0.000 0.219 76 Q C 0.679 176.642 176.000 -0.061 0.000 0.895 76 Q CA 0.195 55.890 55.803 -0.181 0.000 0.929 76 Q CB 0.281 28.993 28.738 -0.043 0.000 1.077 76 Q HN 0.838 nan 8.270 nan 0.000 0.532 77 c N 0.442 119.020 118.600 -0.036 0.000 2.705 77 c HA 0.266 4.840 4.570 0.006 0.000 0.382 77 c C 2.062 176.147 174.090 -0.007 0.000 1.322 77 c CA -0.060 56.265 56.329 -0.008 0.000 2.290 77 c CB 0.367 42.881 42.510 0.006 0.000 2.650 77 c HN 0.534 nan 8.230 nan 0.000 0.695 78 A N 1.078 123.900 122.820 0.004 0.000 1.898 78 A HA 0.240 4.564 4.320 0.006 0.000 0.216 78 A C 1.546 179.132 177.584 0.004 0.000 1.181 78 A CA 1.899 53.940 52.037 0.007 0.000 0.620 78 A CB -0.393 18.613 19.000 0.009 0.000 0.819 78 A HN 1.057 nan 8.150 nan 0.000 0.442 79 R N 0.432 120.935 120.500 0.004 0.000 2.288 79 R HA 0.648 4.992 4.340 0.006 0.000 0.326 79 R C -0.935 175.369 176.300 0.005 0.000 0.959 79 R CA -0.400 55.702 56.100 0.003 0.000 0.834 79 R CB 0.042 30.346 30.300 0.007 0.000 1.157 79 R HN 0.280 nan 8.270 nan 0.000 0.470 80 I N 2.814 123.381 120.570 -0.005 0.000 2.478 80 I HA 0.274 4.447 4.170 0.006 0.000 0.287 80 I C -0.539 175.565 176.117 -0.022 0.000 1.042 80 I CA -0.850 60.451 61.300 0.003 0.000 1.067 80 I CB 2.032 40.028 38.000 -0.007 0.000 1.233 80 I HN 0.605 nan 8.210 nan 0.000 0.431 81 D N 4.381 124.788 120.400 0.012 0.000 2.110 81 D HA -0.028 4.616 4.640 0.006 0.000 0.202 81 D C -0.305 175.856 176.300 -0.230 0.000 0.975 81 D CA 1.959 55.919 54.000 -0.066 0.000 0.839 81 D CB 0.284 41.160 40.800 0.126 0.000 0.996 81 D HN 0.439 nan 8.370 nan 0.000 0.464 82 W N -0.431 120.865 121.300 -0.008 0.000 3.022 82 W HA 0.437 5.100 4.660 0.006 0.000 0.335 82 W C -0.638 175.867 176.519 -0.023 0.000 1.133 82 W CA -0.602 56.736 57.345 -0.012 0.000 1.219 82 W CB 1.544 30.997 29.460 -0.012 0.000 1.409 82 W HN -0.476 nan 8.180 nan 0.000 0.507 83 T N 2.154 116.836 114.554 0.213 0.000 2.856 83 T HA 0.798 5.151 4.350 0.006 0.000 0.283 83 T C -0.758 174.002 174.700 0.099 0.000 1.008 83 T CA -0.523 61.637 62.100 0.100 0.000 0.997 83 T CB 1.442 70.337 68.868 0.045 0.000 0.992 83 T HN 0.475 nan 8.240 nan 0.000 0.454 84 A N 1.736 124.556 122.820 -0.001 0.000 2.356 84 A HA 0.870 5.193 4.320 0.006 0.000 0.310 84 A C -0.534 176.977 177.584 -0.123 0.000 1.075 84 A CA -0.830 51.188 52.037 -0.033 0.000 0.746 84 A CB 1.129 20.098 19.000 -0.052 0.000 1.221 84 A HN 1.039 nan 8.150 nan 0.000 0.443 85 A N 1.815 124.579 122.820 -0.093 0.000 2.330 85 A HA 0.790 5.113 4.320 0.006 0.000 0.327 85 A C -0.109 177.383 177.584 -0.153 0.000 1.155 85 A CA -0.711 51.239 52.037 -0.147 0.000 0.803 85 A CB 0.824 19.766 19.000 -0.096 0.000 1.208 85 A HN 0.830 nan 8.150 nan 0.000 0.477 86 R N 1.189 121.569 120.500 -0.200 0.000 2.229 86 R HA 0.566 4.909 4.340 0.006 0.000 0.328 86 R C -1.420 174.715 176.300 -0.275 0.000 1.009 86 R CA 0.024 55.998 56.100 -0.209 0.000 0.864 86 R CB 0.223 30.420 30.300 -0.172 0.000 1.085 86 R HN 0.721 nan 8.270 nan 0.000 0.453 87 c N 3.739 122.070 118.600 -0.450 0.000 2.417 87 c HA 0.678 5.251 4.570 0.006 0.000 0.324 87 c C -0.501 173.137 174.090 -0.754 0.000 1.240 87 c CA -0.772 55.201 56.329 -0.594 0.000 1.632 87 c CB 0.690 42.734 42.510 -0.776 0.000 2.241 87 c HN 0.798 nan 8.230 nan 0.000 0.499 88 c N 2.928 121.224 118.600 -0.508 0.000 2.626 88 c HA 0.879 5.453 4.570 0.006 0.000 0.310 88 c C -0.306 173.628 174.090 -0.260 0.000 1.191 88 c CA -0.717 55.385 56.329 -0.378 0.000 1.517 88 c CB 1.336 43.725 42.510 -0.201 0.000 2.102 88 c HN 1.054 nan 8.230 nan 0.000 0.479 89 K N 1.555 121.864 120.400 -0.152 0.000 2.499 89 K HA 0.765 5.088 4.320 0.006 0.000 0.277 89 K C -1.644 174.968 176.600 0.020 0.000 1.025 89 K CA -0.778 55.491 56.287 -0.029 0.000 0.900 89 K CB 0.920 33.449 32.500 0.049 0.000 1.494 89 K HN 0.532 nan 8.250 nan 0.000 0.442 90 L N 1.339 122.580 121.223 0.030 0.000 2.326 90 L HA 0.359 4.703 4.340 0.006 0.000 0.278 90 L C -0.255 176.647 176.870 0.053 0.000 1.092 90 L CA -0.362 54.497 54.840 0.033 0.000 0.810 90 L CB 1.116 43.189 42.059 0.022 0.000 1.153 90 L HN 0.676 nan 8.230 nan 0.000 0.439 91 Q N 1.561 121.390 119.800 0.048 0.000 2.345 91 Q HA 0.449 4.792 4.340 0.006 0.000 0.275 91 Q C -1.518 174.496 176.000 0.023 0.000 1.063 91 Q CA -0.660 55.172 55.803 0.050 0.000 0.819 91 Q CB 3.038 31.824 28.738 0.080 0.000 1.356 91 Q HN 0.401 nan 8.270 nan 0.000 0.418 92 V N 1.809 121.730 119.914 0.013 0.000 2.583 92 V HA 0.637 4.761 4.120 0.006 0.000 0.287 92 V C -0.200 175.892 176.094 -0.003 0.000 1.051 92 V CA -0.081 62.217 62.300 -0.004 0.000 1.010 92 V CB 1.157 32.975 31.823 -0.008 0.000 0.988 92 V HN 0.784 nan 8.190 nan 0.000 0.478 93 A N 4.128 126.942 122.820 -0.010 0.000 2.893 93 A HA 0.774 5.097 4.320 0.006 0.000 0.333 93 A C -0.118 177.455 177.584 -0.018 0.000 1.152 93 A CA 0.307 52.338 52.037 -0.011 0.000 0.782 93 A CB 0.861 19.857 19.000 -0.006 0.000 1.108 93 A HN 1.330 nan 8.150 nan 0.000 0.469 94 S N 0.000 115.688 115.700 -0.019 0.000 2.498 94 S HA 0.000 4.473 4.470 0.006 0.000 0.327 94 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 94 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517