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 1t0r_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFPIMSNFE RDFVIQLVPV DTEDTMDQVA EKCAYHSINR RVHPQPEKIL DATA SEQUENCE RVRRHEDGTL FPRGMIVSDA GLRPTETLDI IFMD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.619 177.584 0.059 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 T N -1.466 113.127 114.554 0.065 0.000 2.918 3 T HA 0.587 4.937 4.350 0.000 0.000 0.302 3 T C -0.508 174.294 174.700 0.169 0.000 1.045 3 T CA 0.173 62.327 62.100 0.089 0.000 1.114 3 T CB 0.535 69.431 68.868 0.047 0.000 0.965 3 T HN 1.599 nan 8.240 nan 0.000 0.540 4 F N 4.081 124.024 119.950 -0.013 0.000 2.574 4 F HA 0.572 5.099 4.527 0.000 0.000 0.313 4 F C -2.703 173.092 175.800 -0.008 0.000 1.130 4 F CA -2.376 55.616 58.000 -0.013 0.000 0.936 4 F CB 2.424 41.413 39.000 -0.020 0.000 1.219 4 F HN 0.470 nan 8.300 nan 0.000 0.445 5 P HA 0.556 nan 4.420 nan 0.000 0.286 5 P C -1.385 175.721 177.300 -0.324 0.000 1.261 5 P CA -0.259 62.666 63.100 -0.291 0.000 0.821 5 P CB 2.343 33.880 31.700 -0.273 0.000 1.013 6 I N -0.984 119.530 120.570 -0.094 0.000 3.006 6 I HA 0.546 4.716 4.170 0.000 0.000 0.306 6 I C -0.927 175.185 176.117 -0.008 0.000 1.250 6 I CA -1.395 59.897 61.300 -0.014 0.000 0.996 6 I CB 1.706 39.779 38.000 0.121 0.000 1.261 6 I HN -0.008 nan 8.210 nan 0.000 0.442 7 M N 2.783 122.381 119.600 -0.003 0.000 2.149 7 M HA 0.395 4.875 4.480 0.000 0.000 0.342 7 M C -0.110 176.199 176.300 0.014 0.000 1.068 7 M CA -0.266 55.023 55.300 -0.019 0.000 0.991 7 M CB 0.998 33.565 32.600 -0.055 0.000 1.596 7 M HN 0.814 nan 8.290 nan 0.000 0.439 8 S N 3.090 118.810 115.700 0.034 0.000 2.430 8 S HA 0.274 4.744 4.470 0.000 0.000 0.289 8 S C -0.073 174.570 174.600 0.072 0.000 1.143 8 S CA -0.456 57.797 58.200 0.088 0.000 1.067 8 S CB -0.019 63.281 63.200 0.167 0.000 0.964 8 S HN 0.638 nan 8.310 nan 0.000 0.485 9 N N 5.138 123.875 118.700 0.061 0.000 3.091 9 N HA 0.246 4.986 4.740 0.000 0.000 0.255 9 N C -1.101 174.463 175.510 0.091 0.000 1.204 9 N CA -0.585 52.495 53.050 0.051 0.000 0.990 9 N CB -0.366 38.138 38.487 0.027 0.000 1.260 9 N HN 0.556 nan 8.380 nan 0.000 0.502 10 F N 1.256 121.207 119.950 0.001 0.000 2.572 10 F HA 0.056 4.583 4.527 -0.000 0.000 0.370 10 F C 1.243 177.064 175.800 0.035 0.000 1.103 10 F CA -0.108 57.894 58.000 0.002 0.000 1.286 10 F CB 0.586 39.596 39.000 0.017 0.000 1.105 10 F HN 0.371 nan 8.300 nan 0.000 0.583 11 E N 4.707 124.873 120.200 -0.058 0.000 2.384 11 E HA 0.139 4.489 4.350 0.000 0.000 0.266 11 E C 0.362 177.166 176.600 0.340 0.000 1.012 11 E CA -0.066 56.400 56.400 0.111 0.000 0.901 11 E CB 0.380 30.106 29.700 0.043 0.000 0.967 11 E HN 0.777 nan 8.360 nan 0.000 0.435 12 R N 1.143 121.805 120.500 0.271 0.000 3.840 12 R HA -0.175 4.165 4.340 0.000 0.000 0.464 12 R C -0.231 176.226 176.300 0.262 0.000 0.986 12 R CA 1.210 57.470 56.100 0.266 0.000 1.305 12 R CB -1.497 28.990 30.300 0.312 0.000 1.950 12 R HN 0.649 nan 8.270 nan 0.000 0.526 13 D N 0.126 120.696 120.400 0.285 0.000 2.388 13 D HA 0.198 4.838 4.640 0.000 0.000 0.254 13 D C 0.760 177.223 176.300 0.271 0.000 1.111 13 D CA -0.448 53.717 54.000 0.275 0.000 0.993 13 D CB 0.594 41.535 40.800 0.235 0.000 1.118 13 D HN 0.055 nan 8.370 nan 0.000 0.502 14 F N 0.297 120.289 119.950 0.070 0.000 2.695 14 F HA 0.412 4.939 4.527 -0.000 0.000 0.303 14 F C -0.258 175.568 175.800 0.042 0.000 1.091 14 F CA -0.413 57.619 58.000 0.052 0.000 1.300 14 F CB 0.461 39.482 39.000 0.035 0.000 1.071 14 F HN 0.042 nan 8.300 nan 0.000 0.578 15 V N 2.000 121.515 119.914 -0.666 0.000 3.087 15 V HA 0.435 4.555 4.120 0.000 0.000 0.306 15 V C -0.847 175.062 176.094 -0.309 0.000 1.187 15 V CA -1.193 60.700 62.300 -0.679 0.000 0.999 15 V CB 2.352 33.434 31.823 -1.236 0.000 1.049 15 V HN 0.066 nan 8.190 nan 0.000 0.431 16 I N 4.025 124.459 120.570 -0.227 0.000 2.519 16 I HA 0.481 4.651 4.170 0.000 0.000 0.287 16 I C 0.119 176.154 176.117 -0.136 0.000 1.047 16 I CA 0.032 61.251 61.300 -0.136 0.000 1.381 16 I CB 0.992 38.910 38.000 -0.136 0.000 1.417 16 I HN 0.725 nan 8.210 nan 0.000 0.540 17 Q N 3.253 123.002 119.800 -0.085 0.000 2.423 17 Q HA 0.479 4.819 4.340 0.000 0.000 0.278 17 Q C -1.041 174.912 176.000 -0.078 0.000 1.097 17 Q CA -1.106 54.639 55.803 -0.097 0.000 0.809 17 Q CB 3.182 31.860 28.738 -0.099 0.000 1.391 17 Q HN 0.420 nan 8.270 nan 0.000 0.428 18 L N 1.819 122.979 121.223 -0.104 0.000 2.360 18 L HA 0.338 4.678 4.340 0.000 0.000 0.276 18 L C -1.310 175.508 176.870 -0.086 0.000 1.121 18 L CA 0.223 55.011 54.840 -0.088 0.000 0.845 18 L CB 0.836 42.839 42.059 -0.094 0.000 1.143 18 L HN 0.414 nan 8.230 nan 0.000 0.452 19 V N 7.249 127.150 119.914 -0.022 0.000 2.509 19 V HA 0.385 4.505 4.120 0.000 0.000 0.289 19 V C -2.293 173.833 176.094 0.053 0.000 1.026 19 V CA -1.033 61.293 62.300 0.044 0.000 0.872 19 V CB 1.589 33.492 31.823 0.132 0.000 1.017 19 V HN 0.750 nan 8.190 nan 0.000 0.436 20 P HA 0.354 nan 4.420 nan 0.000 0.276 20 P C -0.408 176.935 177.300 0.072 0.000 1.230 20 P CA 0.161 63.286 63.100 0.043 0.000 0.776 20 P CB 2.027 33.741 31.700 0.023 0.000 0.888 21 V N 0.152 120.127 119.914 0.101 0.000 3.182 21 V HA 0.682 4.802 4.120 0.000 0.000 0.311 21 V C -0.717 175.434 176.094 0.096 0.000 1.221 21 V CA -0.901 61.457 62.300 0.097 0.000 1.060 21 V CB 1.699 33.593 31.823 0.118 0.000 1.164 21 V HN 0.370 nan 8.190 nan 0.000 0.466 22 D N -0.556 119.878 120.400 0.058 0.000 2.350 22 D HA 0.505 5.145 4.640 0.000 0.000 0.245 22 D C 1.222 177.521 176.300 -0.002 0.000 1.036 22 D CA 0.305 54.328 54.000 0.037 0.000 0.848 22 D CB 2.249 43.055 40.800 0.010 0.000 1.307 22 D HN 0.993 nan 8.370 nan 0.000 0.469 23 T N 0.095 114.637 114.554 -0.020 0.000 2.897 23 T HA -0.145 4.205 4.350 0.000 0.000 0.271 23 T C 1.078 175.712 174.700 -0.110 0.000 1.084 23 T CA 0.974 63.004 62.100 -0.116 0.000 1.123 23 T CB -0.010 68.794 68.868 -0.106 0.000 0.865 23 T HN 0.321 nan 8.240 nan 0.000 0.496 24 E N 1.048 121.210 120.200 -0.063 0.000 2.400 24 E HA 0.148 4.498 4.350 0.000 0.000 0.195 24 E C 0.161 176.730 176.600 -0.051 0.000 1.012 24 E CA 0.002 56.367 56.400 -0.057 0.000 0.875 24 E CB -0.243 29.434 29.700 -0.037 0.000 0.859 24 E HN 0.608 nan 8.360 nan 0.000 0.498 25 D N 1.506 121.880 120.400 -0.043 0.000 2.443 25 D HA -0.004 4.636 4.640 0.000 0.000 0.234 25 D C 0.045 176.319 176.300 -0.044 0.000 1.172 25 D CA 0.740 54.721 54.000 -0.031 0.000 0.878 25 D CB 0.603 41.395 40.800 -0.013 0.000 1.204 25 D HN -0.169 nan 8.370 nan 0.000 0.453 26 T N 1.718 116.256 114.554 -0.027 0.000 2.928 26 T HA 0.101 4.451 4.350 0.000 0.000 0.284 26 T C 1.419 176.109 174.700 -0.017 0.000 1.008 26 T CA -0.727 61.356 62.100 -0.027 0.000 1.057 26 T CB 1.009 69.870 68.868 -0.012 0.000 1.018 26 T HN 0.165 nan 8.240 nan 0.000 0.493 27 M N 1.267 120.857 119.600 -0.016 0.000 2.260 27 M HA -0.092 4.388 4.480 0.000 0.000 0.261 27 M C 1.304 177.620 176.300 0.028 0.000 1.066 27 M CA 1.296 56.605 55.300 0.014 0.000 1.082 27 M CB -0.881 31.751 32.600 0.053 0.000 1.388 27 M HN 0.558 nan 8.290 nan 0.000 0.419 28 D N -0.880 119.532 120.400 0.021 0.000 2.123 28 D HA -0.129 4.511 4.640 0.000 0.000 0.200 28 D C 1.986 178.304 176.300 0.029 0.000 0.976 28 D CA 1.136 55.151 54.000 0.025 0.000 0.831 28 D CB -0.105 40.708 40.800 0.021 0.000 0.974 28 D HN 0.490 nan 8.370 nan 0.000 0.469 29 Q N -0.156 119.656 119.800 0.021 0.000 2.230 29 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 29 Q C 2.164 178.184 176.000 0.034 0.000 0.963 29 Q CA 0.457 56.274 55.803 0.022 0.000 0.866 29 Q CB 0.277 29.020 28.738 0.008 0.000 0.931 29 Q HN 0.163 nan 8.270 nan 0.000 0.452 30 V N 1.102 121.038 119.914 0.037 0.000 2.270 30 V HA -0.263 3.857 4.120 0.000 0.000 0.245 30 V C 2.311 178.457 176.094 0.086 0.000 1.043 30 V CA 1.901 64.236 62.300 0.058 0.000 1.014 30 V CB -0.914 30.941 31.823 0.053 0.000 0.645 30 V HN 0.397 nan 8.190 nan 0.000 0.447 31 A N -0.546 122.319 122.820 0.074 0.000 1.978 31 A HA -0.283 4.037 4.320 0.000 0.000 0.220 31 A C 2.121 179.796 177.584 0.153 0.000 1.170 31 A CA 2.206 54.298 52.037 0.093 0.000 0.636 31 A CB -0.495 18.520 19.000 0.025 0.000 0.810 31 A HN 0.563 nan 8.150 nan 0.000 0.448 32 E N -0.057 120.208 120.200 0.107 0.000 2.072 32 E HA -0.081 4.269 4.350 0.000 0.000 0.191 32 E C 1.964 178.627 176.600 0.105 0.000 0.985 32 E CA 1.310 57.773 56.400 0.106 0.000 0.801 32 E CB -0.104 29.636 29.700 0.065 0.000 0.750 32 E HN 0.628 nan 8.360 nan 0.000 0.452 33 K N -0.756 119.695 120.400 0.084 0.000 2.283 33 K HA -0.056 4.264 4.320 0.000 0.000 0.202 33 K C 2.035 178.721 176.600 0.143 0.000 1.048 33 K CA 0.939 57.263 56.287 0.061 0.000 0.948 33 K CB -0.028 32.501 32.500 0.049 0.000 0.742 33 K HN 0.228 nan 8.250 nan 0.000 0.458 34 C N 0.270 119.697 119.300 0.212 0.000 2.505 34 C HA 0.080 4.540 4.460 0.000 0.000 0.279 34 C C 2.850 177.942 174.990 0.170 0.000 1.316 34 C CA 0.521 59.720 59.018 0.301 0.000 1.720 34 C CB -0.565 27.421 27.740 0.409 0.000 2.050 34 C HN 0.518 nan 8.230 nan 0.000 0.493 35 A N -0.252 122.688 122.820 0.201 0.000 1.940 35 A HA -0.268 4.052 4.320 0.000 0.000 0.219 35 A C 1.936 179.393 177.584 -0.212 0.000 1.176 35 A CA 1.880 53.823 52.037 -0.157 0.000 0.631 35 A CB -1.062 18.033 19.000 0.158 0.000 0.814 35 A HN 0.682 nan 8.150 nan 0.000 0.446 36 Y N 0.505 120.679 120.300 -0.211 0.000 2.102 36 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 36 Y C 2.305 177.987 175.900 -0.363 0.000 1.178 36 Y CA 2.500 60.419 58.100 -0.302 0.000 1.146 36 Y CB -0.276 37.937 38.460 -0.411 0.000 0.968 36 Y HN 0.535 nan 8.280 nan 0.000 0.504 37 H N -1.563 117.466 119.070 -0.069 0.000 2.539 37 H HA 0.190 4.746 4.556 0.000 0.000 0.267 37 H C 1.581 176.769 175.328 -0.233 0.000 0.982 37 H CA 0.943 56.909 56.048 -0.137 0.000 1.146 37 H CB 0.425 30.187 29.762 0.001 0.000 1.382 37 H HN 0.336 nan 8.280 nan 0.000 0.577 38 S N -0.282 115.222 115.700 -0.328 0.000 3.148 38 S HA 0.142 4.612 4.470 0.000 0.000 0.246 38 S C 0.725 175.107 174.600 -0.363 0.000 1.041 38 S CA -0.374 57.570 58.200 -0.427 0.000 0.813 38 S CB 1.046 63.695 63.200 -0.919 0.000 0.813 38 S HN 0.012 nan 8.310 nan 0.000 0.546 39 I N 4.271 124.578 120.570 -0.439 0.000 2.752 39 I HA 0.065 4.235 4.170 0.000 0.000 0.289 39 I C 0.656 176.682 176.117 -0.152 0.000 1.197 39 I CA 0.678 61.870 61.300 -0.180 0.000 1.432 39 I CB -0.532 37.430 38.000 -0.063 0.000 1.359 39 I HN 0.415 nan 8.210 nan 0.000 0.571 40 N N 3.943 122.580 118.700 -0.105 0.000 2.955 40 N HA -0.228 4.512 4.740 0.000 0.000 0.230 40 N C 1.240 176.670 175.510 -0.133 0.000 0.891 40 N CA 1.495 54.480 53.050 -0.109 0.000 1.002 40 N CB -0.569 37.862 38.487 -0.093 0.000 1.063 40 N HN 0.654 nan 8.380 nan 0.000 0.601 41 R N 0.571 120.983 120.500 -0.147 0.000 2.103 41 R HA 0.180 4.520 4.340 0.000 0.000 0.212 41 R C 1.419 177.663 176.300 -0.094 0.000 1.107 41 R CA 1.286 57.314 56.100 -0.121 0.000 1.025 41 R CB 0.267 30.493 30.300 -0.123 0.000 0.929 41 R HN 0.337 nan 8.270 nan 0.000 0.456 42 R N -0.622 119.824 120.500 -0.090 0.000 2.493 42 R HA 0.234 4.574 4.340 0.000 0.000 0.404 42 R C -1.451 174.814 176.300 -0.058 0.000 0.834 42 R CA -0.138 55.920 56.100 -0.070 0.000 1.056 42 R CB 0.575 30.879 30.300 0.007 0.000 1.620 42 R HN -0.095 nan 8.270 nan 0.000 0.570 43 V N 1.622 121.478 119.914 -0.097 0.000 2.697 43 V HA 0.288 4.408 4.120 0.000 0.000 0.300 43 V C -0.794 175.285 176.094 -0.025 0.000 1.115 43 V CA -0.895 61.405 62.300 -0.000 0.000 0.912 43 V CB 1.810 33.724 31.823 0.153 0.000 1.024 43 V HN 0.353 nan 8.190 nan 0.000 0.431 44 H N 4.510 123.625 119.070 0.074 0.000 2.815 44 H HA 0.325 4.881 4.556 0.000 0.000 0.350 44 H C -2.230 173.132 175.328 0.056 0.000 1.080 44 H CA -0.675 55.395 56.048 0.036 0.000 1.433 44 H CB 0.560 30.317 29.762 -0.008 0.000 1.432 44 H HN 0.427 nan 8.280 nan 0.000 0.592 45 P HA 0.094 nan 4.420 nan 0.000 0.272 45 P C -0.837 176.494 177.300 0.052 0.000 1.240 45 P CA -0.277 62.921 63.100 0.164 0.000 0.791 45 P CB 0.647 32.422 31.700 0.125 0.000 0.978 46 Q N 0.914 120.752 119.800 0.064 0.000 3.412 46 Q HA 0.173 4.513 4.340 0.000 0.000 0.219 46 Q C -2.112 173.924 176.000 0.060 0.000 0.913 46 Q CA -1.226 54.545 55.803 -0.052 0.000 0.722 46 Q CB 1.189 29.701 28.738 -0.376 0.000 1.385 46 Q HN 0.280 nan 8.270 nan 0.000 0.461 47 P HA -0.245 nan 4.420 nan 0.000 0.216 47 P C 1.058 178.391 177.300 0.053 0.000 1.150 47 P CA 1.076 64.213 63.100 0.061 0.000 0.843 47 P CB 0.391 32.115 31.700 0.041 0.000 0.787 48 E N -0.515 119.703 120.200 0.030 0.000 2.409 48 E HA -0.110 4.240 4.350 0.000 0.000 0.198 48 E C 0.265 176.893 176.600 0.047 0.000 1.024 48 E CA 0.888 57.304 56.400 0.026 0.000 0.861 48 E CB 0.083 29.786 29.700 0.004 0.000 0.788 48 E HN 0.180 nan 8.360 nan 0.000 0.521 49 K N 0.260 120.707 120.400 0.077 0.000 2.185 49 K HA 0.406 4.726 4.320 0.000 0.000 0.240 49 K C -0.303 176.403 176.600 0.177 0.000 0.983 49 K CA -1.006 55.364 56.287 0.138 0.000 0.873 49 K CB 1.357 33.976 32.500 0.197 0.000 1.118 49 K HN -0.130 nan 8.250 nan 0.000 0.441 50 I N 1.221 121.889 120.570 0.162 0.000 2.569 50 I HA 0.302 4.472 4.170 0.000 0.000 0.296 50 I C -0.399 175.762 176.117 0.074 0.000 1.028 50 I CA -0.543 60.825 61.300 0.113 0.000 1.082 50 I CB 1.473 39.513 38.000 0.066 0.000 1.264 50 I HN 0.287 nan 8.210 nan 0.000 0.429 51 L N 6.194 127.425 121.223 0.012 0.000 2.313 51 L HA 0.459 4.799 4.340 0.000 0.000 0.282 51 L C 0.120 176.934 176.870 -0.094 0.000 1.092 51 L CA -0.577 54.186 54.840 -0.129 0.000 0.831 51 L CB 0.049 42.027 42.059 -0.134 0.000 1.159 51 L HN 0.463 nan 8.230 nan 0.000 0.442 52 R N 2.604 123.025 120.500 -0.132 0.000 2.828 52 R HA 0.732 5.072 4.340 0.000 0.000 0.264 52 R C -0.915 175.333 176.300 -0.087 0.000 1.022 52 R CA -0.950 55.106 56.100 -0.073 0.000 1.021 52 R CB 2.216 32.483 30.300 -0.053 0.000 1.163 52 R HN 0.258 nan 8.270 nan 0.000 0.494 53 V N 2.181 122.090 119.914 -0.008 0.000 2.487 53 V HA 0.555 4.675 4.120 0.000 0.000 0.298 53 V C -0.307 175.804 176.094 0.028 0.000 1.028 53 V CA -0.885 61.442 62.300 0.044 0.000 0.860 53 V CB 1.912 33.828 31.823 0.154 0.000 0.991 53 V HN 0.738 nan 8.190 nan 0.000 0.427 54 R N 3.346 123.813 120.500 -0.055 0.000 2.621 54 R HA 0.643 4.983 4.340 0.000 0.000 0.284 54 R C -0.472 175.742 176.300 -0.144 0.000 0.998 54 R CA -0.939 55.008 56.100 -0.255 0.000 0.895 54 R CB 1.915 32.077 30.300 -0.231 0.000 1.195 54 R HN 0.628 nan 8.270 nan 0.000 0.450 55 R N 2.797 123.142 120.500 -0.259 0.000 2.480 55 R HA -0.082 4.258 4.340 0.000 0.000 0.303 55 R C 0.676 176.975 176.300 -0.001 0.000 0.985 55 R CA 0.093 56.202 56.100 0.016 0.000 1.051 55 R CB 0.318 30.645 30.300 0.045 0.000 0.935 55 R HN 0.841 nan 8.270 nan 0.000 0.410 56 H N 3.895 122.963 119.070 -0.003 0.000 2.352 56 H HA -0.206 4.350 4.556 0.000 0.000 0.299 56 H C 1.216 176.534 175.328 -0.016 0.000 1.097 56 H CA 2.498 58.537 56.048 -0.015 0.000 1.311 56 H CB 0.344 30.106 29.762 0.001 0.000 1.377 56 H HN 0.825 nan 8.280 nan 0.000 0.504 57 E N 0.136 120.397 120.200 0.101 0.000 2.038 57 E HA -0.188 4.162 4.350 0.000 0.000 0.195 57 E C 1.246 177.820 176.600 -0.043 0.000 1.000 57 E CA 1.964 58.396 56.400 0.054 0.000 0.803 57 E CB 0.054 29.803 29.700 0.082 0.000 0.750 57 E HN 0.688 nan 8.360 nan 0.000 0.448 58 D N -2.337 118.032 120.400 -0.052 0.000 2.398 58 D HA 0.133 4.773 4.640 0.000 0.000 0.210 58 D C 1.095 177.328 176.300 -0.112 0.000 1.094 58 D CA 0.608 54.565 54.000 -0.071 0.000 0.839 58 D CB 0.575 41.349 40.800 -0.043 0.000 0.963 58 D HN 0.346 nan 8.370 nan 0.000 0.506 59 G N 0.144 108.853 108.800 -0.151 0.000 2.162 59 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 59 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 59 G C 0.414 175.191 174.900 -0.205 0.000 0.976 59 G CA 0.438 45.435 45.100 -0.172 0.000 0.655 59 G HN 0.428 nan 8.290 nan 0.000 0.533 60 T N 0.859 115.263 114.554 -0.251 0.000 2.902 60 T HA 0.351 4.701 4.350 0.000 0.000 0.301 60 T C 0.267 174.628 174.700 -0.566 0.000 1.012 60 T CA 0.301 62.189 62.100 -0.353 0.000 1.151 60 T CB 1.379 70.026 68.868 -0.369 0.000 0.946 60 T HN 0.517 nan 8.240 nan 0.000 0.542 61 L N 5.396 126.370 121.223 -0.416 0.000 2.264 61 L HA 0.522 4.862 4.340 0.000 0.000 0.289 61 L C -1.120 175.562 176.870 -0.312 0.000 1.044 61 L CA -0.493 54.133 54.840 -0.355 0.000 0.807 61 L CB 0.054 42.014 42.059 -0.166 0.000 1.192 61 L HN 0.417 nan 8.230 nan 0.000 0.425 62 F N 5.933 125.871 119.950 -0.021 0.000 2.404 62 F HA 0.510 5.037 4.527 -0.000 0.000 0.345 62 F C -1.689 174.099 175.800 -0.020 0.000 1.110 62 F CA -2.671 55.317 58.000 -0.020 0.000 1.130 62 F CB 0.076 39.065 39.000 -0.020 0.000 1.129 62 F HN 0.439 nan 8.300 nan 0.000 0.500 63 P HA 0.076 nan 4.420 nan 0.000 0.265 63 P C 0.716 178.063 177.300 0.079 0.000 1.187 63 P CA 0.084 63.239 63.100 0.092 0.000 0.766 63 P CB 0.576 32.317 31.700 0.068 0.000 0.820 64 R N 1.954 122.484 120.500 0.050 0.000 2.154 64 R HA -0.151 4.189 4.340 0.000 0.000 0.248 64 R C 1.810 178.126 176.300 0.027 0.000 1.155 64 R CA 1.717 57.840 56.100 0.038 0.000 0.979 64 R CB -0.862 29.454 30.300 0.027 0.000 0.869 64 R HN 0.635 nan 8.270 nan 0.000 0.452 65 G N 0.643 109.455 108.800 0.021 0.000 3.107 65 G HA2 0.057 4.017 3.960 0.000 0.000 0.155 65 G HA3 0.057 4.017 3.960 0.000 0.000 0.155 65 G C 0.184 175.079 174.900 -0.009 0.000 1.875 65 G CA -0.040 45.062 45.100 0.004 0.000 1.004 65 G HN 0.334 nan 8.290 nan 0.000 0.480 66 M N 0.162 119.747 119.600 -0.025 0.000 4.046 66 M HA -0.177 4.303 4.480 0.000 0.000 0.157 66 M C -0.148 176.089 176.300 -0.104 0.000 1.532 66 M CA -0.021 55.240 55.300 -0.066 0.000 1.097 66 M CB -0.637 31.922 32.600 -0.068 0.000 1.346 66 M HN 0.537 nan 8.290 nan 0.000 0.192 67 I N 3.201 123.701 120.570 -0.116 0.000 2.440 67 I HA 0.342 4.512 4.170 0.000 0.000 0.294 67 I C 1.263 177.258 176.117 -0.203 0.000 0.995 67 I CA -1.321 59.901 61.300 -0.130 0.000 1.306 67 I CB 1.184 39.123 38.000 -0.102 0.000 1.407 67 I HN 0.627 nan 8.210 nan 0.000 0.501 68 V N 3.541 123.324 119.914 -0.220 0.000 2.280 68 V HA -0.352 3.768 4.120 0.000 0.000 0.258 68 V C 2.639 178.503 176.094 -0.385 0.000 1.081 68 V CA 2.707 64.813 62.300 -0.323 0.000 1.070 68 V CB -1.104 30.531 31.823 -0.314 0.000 0.666 68 V HN 1.080 nan 8.190 nan 0.000 0.450 69 S N -0.649 114.872 115.700 -0.299 0.000 2.420 69 S HA -0.236 4.234 4.470 0.000 0.000 0.237 69 S C 1.494 175.964 174.600 -0.216 0.000 1.023 69 S CA 1.932 59.978 58.200 -0.257 0.000 0.991 69 S CB -0.423 62.675 63.200 -0.170 0.000 0.792 69 S HN 0.737 nan 8.310 nan 0.000 0.488 70 D N 0.230 120.505 120.400 -0.209 0.000 2.360 70 D HA 0.314 4.954 4.640 0.000 0.000 0.210 70 D C 1.670 177.844 176.300 -0.210 0.000 1.047 70 D CA 0.682 54.580 54.000 -0.170 0.000 0.854 70 D CB 0.011 40.734 40.800 -0.128 0.000 0.936 70 D HN 0.471 nan 8.370 nan 0.000 0.514 71 A N 0.538 123.158 122.820 -0.333 0.000 2.167 71 A HA 0.332 4.652 4.320 0.000 0.000 0.214 71 A C 1.687 179.119 177.584 -0.254 0.000 1.151 71 A CA 0.892 52.641 52.037 -0.480 0.000 0.735 71 A CB -0.397 18.075 19.000 -0.880 0.000 0.802 71 A HN 0.202 nan 8.150 nan 0.000 0.467 72 G N -0.367 108.322 108.800 -0.184 0.000 2.333 72 G HA2 -0.205 3.755 3.960 0.000 0.000 0.296 72 G HA3 -0.205 3.755 3.960 0.000 0.000 0.296 72 G C -0.148 174.741 174.900 -0.017 0.000 1.059 72 G CA 0.451 45.504 45.100 -0.079 0.000 1.050 72 G HN 0.483 nan 8.290 nan 0.000 0.508 73 L N -0.552 120.646 121.223 -0.043 0.000 2.343 73 L HA 0.556 4.896 4.340 0.000 0.000 0.275 73 L C 1.225 178.269 176.870 0.291 0.000 1.056 73 L CA -1.036 53.879 54.840 0.126 0.000 0.804 73 L CB 1.098 43.254 42.059 0.161 0.000 1.203 73 L HN 0.181 nan 8.230 nan 0.000 0.440 74 R N 3.052 123.700 120.500 0.246 0.000 2.340 74 R HA 0.244 4.584 4.340 0.000 0.000 0.300 74 R C -2.248 174.157 176.300 0.174 0.000 1.069 74 R CA -1.658 54.560 56.100 0.197 0.000 0.984 74 R CB 0.312 30.670 30.300 0.098 0.000 1.003 74 R HN 0.355 nan 8.270 nan 0.000 0.459 75 P HA -0.187 nan 4.420 nan 0.000 0.263 75 P C 0.023 177.122 177.300 -0.335 0.000 1.175 75 P CA 0.693 63.461 63.100 -0.554 0.000 0.761 75 P CB 0.816 32.271 31.700 -0.409 0.000 0.794 76 T N -1.126 113.178 114.554 -0.417 0.000 6.412 76 T HA -0.206 4.144 4.350 0.000 0.000 0.279 76 T C 0.421 175.068 174.700 -0.088 0.000 2.177 76 T CA 1.458 63.435 62.100 -0.204 0.000 3.599 76 T CB -1.521 67.254 68.868 -0.155 0.000 1.259 76 T HN 0.758 nan 8.240 nan 0.000 1.146 77 E N 1.643 121.826 120.200 -0.028 0.000 2.481 77 E HA 0.210 4.560 4.350 0.000 0.000 0.263 77 E C 0.015 176.649 176.600 0.057 0.000 0.992 77 E CA 0.851 57.287 56.400 0.059 0.000 0.938 77 E CB 0.559 30.352 29.700 0.156 0.000 0.933 77 E HN 0.285 nan 8.360 nan 0.000 0.453 78 T N 4.913 119.497 114.554 0.051 0.000 2.806 78 T HA 0.449 4.799 4.350 0.000 0.000 0.290 78 T C -0.459 174.310 174.700 0.115 0.000 0.966 78 T CA -0.412 61.704 62.100 0.027 0.000 1.060 78 T CB 0.201 69.012 68.868 -0.094 0.000 0.927 78 T HN 0.323 nan 8.240 nan 0.000 0.485 79 L N 2.982 124.271 121.223 0.109 0.000 2.386 79 L HA 0.489 4.829 4.340 0.000 0.000 0.271 79 L C -0.335 176.594 176.870 0.099 0.000 0.993 79 L CA -1.202 53.722 54.840 0.141 0.000 0.819 79 L CB 2.010 44.165 42.059 0.160 0.000 1.294 79 L HN 0.470 nan 8.230 nan 0.000 0.414 80 D N 2.674 123.122 120.400 0.080 0.000 2.302 80 D HA 0.403 5.043 4.640 0.000 0.000 0.248 80 D C -0.523 175.717 176.300 -0.100 0.000 1.094 80 D CA 0.038 54.044 54.000 0.010 0.000 0.897 80 D CB 2.432 43.227 40.800 -0.008 0.000 1.200 80 D HN 0.116 nan 8.370 nan 0.000 0.429 81 I N 3.298 123.718 120.570 -0.250 0.000 2.428 81 I HA 0.217 4.387 4.170 0.000 0.000 0.279 81 I C 0.228 175.948 176.117 -0.662 0.000 1.040 81 I CA -0.463 60.541 61.300 -0.494 0.000 1.171 81 I CB 0.607 38.115 38.000 -0.820 0.000 1.312 81 I HN 0.207 nan 8.210 nan 0.000 0.470 82 I N 0.439 120.750 120.570 -0.432 0.000 2.822 82 I HA 0.605 4.776 4.170 0.000 0.000 0.312 82 I C -0.957 174.943 176.117 -0.363 0.000 1.011 82 I CA -0.718 60.370 61.300 -0.353 0.000 1.105 82 I CB 1.563 39.478 38.000 -0.141 0.000 1.291 82 I HN 0.054 nan 8.210 nan 0.000 0.474 83 F N 4.901 124.802 119.950 -0.083 0.000 2.405 83 F HA 0.613 5.140 4.527 -0.000 0.000 0.355 83 F C 0.564 176.351 175.800 -0.021 0.000 1.121 83 F CA -0.248 57.732 58.000 -0.033 0.000 1.112 83 F CB 1.305 40.307 39.000 0.003 0.000 1.126 83 F HN 0.627 nan 8.300 nan 0.000 0.481 84 M N 0.267 119.963 119.600 0.160 0.000 3.515 84 M HA 0.597 5.077 4.480 0.000 0.000 0.471 84 M C -1.963 174.382 176.300 0.075 0.000 2.004 84 M CA -0.856 54.499 55.300 0.091 0.000 0.783 84 M CB 1.782 34.407 32.600 0.041 0.000 3.314 84 M HN 0.148 nan 8.290 nan 0.000 0.470 85 D N 0.000 120.427 120.400 0.045 0.000 6.856 85 D HA 0.000 4.640 4.640 0.000 0.000 0.175 85 D CA 0.000 54.023 54.000 0.038 0.000 0.868 85 D CB 0.000 40.819 40.800 0.031 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683