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 2xzm_1_J DATA FIRST_RESID 14 DATA SEQUENCE VKKVRVRITL TCKNLKSVEK ATSEIVSRAK KTEQVEVKGP VRMPTKTLVI DATA SEQUENCE TVRKSPCGEG SKTWDRFEMR IYKRIIDLTC NVPDVKTITN FRIDPGVEIE DATA SEQUENCE LTMTA 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.092 176.094 -0.003 0.000 1.182 14 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 14 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 15 K N 3.821 124.219 120.400 -0.003 0.000 2.111 15 K HA 0.302 4.622 4.320 -0.000 0.000 0.249 15 K C 0.047 176.645 176.600 -0.004 0.000 1.157 15 K CA -0.226 56.059 56.287 -0.003 0.000 1.048 15 K CB 0.412 32.910 32.500 -0.004 0.000 1.498 15 K HN 0.497 nan 8.250 nan 0.000 0.344 16 K N 1.557 121.955 120.400 -0.003 0.000 2.322 16 K HA 0.217 4.537 4.320 -0.000 0.000 0.283 16 K C -0.361 176.238 176.600 -0.003 0.000 1.042 16 K CA -0.374 55.911 56.287 -0.003 0.000 0.958 16 K CB 1.264 33.763 32.500 -0.002 0.000 0.984 16 K HN 0.071 nan 8.250 nan 0.000 0.473 17 V N 3.883 123.795 119.914 -0.003 0.000 2.483 17 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 17 V C -0.220 175.873 176.094 -0.002 0.000 1.027 17 V CA -1.073 61.225 62.300 -0.003 0.000 0.855 17 V CB 1.287 33.108 31.823 -0.004 0.000 0.995 17 V HN 0.785 nan 8.190 nan 0.000 0.424 18 R N 4.110 124.610 120.500 -0.000 0.000 2.351 18 R HA 0.544 4.884 4.340 -0.000 0.000 0.318 18 R C -1.140 175.161 176.300 0.001 0.000 1.055 18 R CA -0.246 55.855 56.100 0.001 0.000 0.968 18 R CB 0.758 31.059 30.300 0.002 0.000 0.974 18 R HN 0.399 nan 8.270 nan 0.000 0.439 19 V N 4.035 123.950 119.914 0.001 0.000 2.483 19 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 19 V C -0.034 176.063 176.094 0.006 0.000 1.035 19 V CA -0.935 61.367 62.300 0.002 0.000 0.896 19 V CB 1.345 33.167 31.823 -0.002 0.000 0.986 19 V HN 0.743 nan 8.190 nan 0.000 0.447 20 R N 4.716 125.221 120.500 0.008 0.000 2.265 20 R HA 0.598 4.938 4.340 -0.000 0.000 0.328 20 R C -1.164 175.145 176.300 0.015 0.000 0.969 20 R CA -0.230 55.877 56.100 0.012 0.000 0.832 20 R CB 0.565 30.872 30.300 0.011 0.000 1.139 20 R HN 0.705 nan 8.270 nan 0.000 0.457 21 I N 4.215 124.798 120.570 0.020 0.000 2.330 21 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 21 I C -0.278 175.858 176.117 0.031 0.000 1.001 21 I CA -0.558 60.758 61.300 0.027 0.000 1.193 21 I CB 2.075 40.096 38.000 0.035 0.000 1.345 21 I HN 0.565 nan 8.210 nan 0.000 0.461 22 T N 7.478 122.051 114.554 0.031 0.000 2.855 22 T HA 0.703 5.053 4.350 -0.000 0.000 0.281 22 T C -0.366 174.358 174.700 0.040 0.000 1.007 22 T CA -0.541 61.578 62.100 0.033 0.000 1.009 22 T CB 1.447 70.331 68.868 0.026 0.000 0.983 22 T HN 0.305 nan 8.240 nan 0.000 0.455 23 L N 2.670 123.920 121.223 0.044 0.000 2.439 23 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 23 L C -0.404 176.500 176.870 0.056 0.000 0.972 23 L CA -0.826 54.044 54.840 0.050 0.000 0.836 23 L CB 2.188 44.279 42.059 0.053 0.000 1.255 23 L HN 0.573 nan 8.230 nan 0.000 0.404 24 T N 1.263 115.849 114.554 0.054 0.000 2.841 24 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 24 T C -1.069 173.674 174.700 0.071 0.000 1.000 24 T CA -0.442 61.694 62.100 0.061 0.000 0.977 24 T CB 2.027 70.918 68.868 0.039 0.000 0.979 24 T HN 0.660 nan 8.240 nan 0.000 0.446 25 C N 3.248 122.614 119.300 0.109 0.000 3.082 25 C HA 0.535 4.995 4.460 -0.000 0.000 0.324 25 C C 1.379 176.470 174.990 0.168 0.000 1.210 25 C CA -0.749 58.341 59.018 0.119 0.000 1.366 25 C CB 1.702 29.507 27.740 0.107 0.000 1.756 25 C HN 0.991 nan 8.230 nan 0.000 0.485 26 K N 2.444 122.914 120.400 0.118 0.000 2.211 26 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 26 K C 0.396 177.120 176.600 0.207 0.000 1.050 26 K CA 1.375 57.729 56.287 0.111 0.000 0.945 26 K CB -0.045 32.492 32.500 0.062 0.000 0.732 26 K HN 0.868 nan 8.250 nan 0.000 0.451 27 N N -0.149 118.683 118.700 0.220 0.000 2.242 27 N HA -0.006 4.734 4.740 -0.000 0.000 0.292 27 N C 0.373 175.875 175.510 -0.012 0.000 1.125 27 N CA -0.476 52.691 53.050 0.196 0.000 0.783 27 N CB 1.280 39.813 38.487 0.078 0.000 1.558 27 N HN -0.101 nan 8.380 nan 0.000 0.472 28 L N 2.644 123.647 121.223 -0.366 0.000 2.141 28 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 28 L C 2.049 178.745 176.870 -0.290 0.000 1.094 28 L CA 1.671 56.110 54.840 -0.669 0.000 0.763 28 L CB -0.486 41.023 42.059 -0.916 0.000 0.908 28 L HN 0.658 nan 8.230 nan 0.000 0.437 29 K N -0.666 119.630 120.400 -0.173 0.000 2.015 29 K HA -0.229 4.091 4.320 -0.000 0.000 0.220 29 K C 2.003 178.542 176.600 -0.101 0.000 1.055 29 K CA 2.275 58.496 56.287 -0.111 0.000 0.951 29 K CB -0.690 31.770 32.500 -0.067 0.000 0.725 29 K HN 0.338 nan 8.250 nan 0.000 0.449 30 S N 0.660 116.313 115.700 -0.078 0.000 2.371 30 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 30 S C 2.077 176.636 174.600 -0.068 0.000 1.029 30 S CA 1.026 59.188 58.200 -0.064 0.000 0.978 30 S CB -0.225 62.954 63.200 -0.035 0.000 0.833 30 S HN 0.200 nan 8.310 nan 0.000 0.466 31 V N 2.260 122.136 119.914 -0.063 0.000 2.594 31 V HA -0.113 4.007 4.120 -0.000 0.000 0.253 31 V C 2.173 178.229 176.094 -0.064 0.000 1.069 31 V CA 1.604 63.880 62.300 -0.041 0.000 1.082 31 V CB -0.441 31.381 31.823 -0.002 0.000 0.680 31 V HN 0.315 nan 8.190 nan 0.000 0.469 32 E N 0.047 120.186 120.200 -0.102 0.000 2.208 32 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 32 E C 2.168 178.711 176.600 -0.094 0.000 0.988 32 E CA 0.894 57.238 56.400 -0.094 0.000 0.828 32 E CB -0.073 29.558 29.700 -0.114 0.000 0.763 32 E HN 0.651 nan 8.360 nan 0.000 0.478 33 K N 0.540 120.872 120.400 -0.113 0.000 2.031 33 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 33 K C 2.197 178.667 176.600 -0.216 0.000 1.049 33 K CA 1.067 57.262 56.287 -0.154 0.000 0.939 33 K CB -0.121 32.285 32.500 -0.158 0.000 0.717 33 K HN 0.010 nan 8.250 nan 0.000 0.438 34 A N 1.183 123.894 122.820 -0.182 0.000 1.865 34 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 34 A C 2.281 179.825 177.584 -0.067 0.000 1.191 34 A CA 2.289 54.220 52.037 -0.176 0.000 0.623 34 A CB -1.241 17.737 19.000 -0.036 0.000 0.826 34 A HN 0.268 nan 8.150 nan 0.000 0.444 35 T N -0.465 114.073 114.554 -0.027 0.000 2.607 35 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 35 T C 2.290 176.994 174.700 0.005 0.000 1.049 35 T CA 2.011 64.117 62.100 0.011 0.000 1.162 35 T CB -0.563 68.305 68.868 -0.000 0.000 0.863 35 T HN 0.537 nan 8.240 nan 0.000 0.424 36 S N 0.355 116.034 115.700 -0.035 0.000 2.365 36 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 36 S C 2.117 176.707 174.600 -0.017 0.000 1.039 36 S CA 1.958 60.139 58.200 -0.032 0.000 1.033 36 S CB -0.335 62.830 63.200 -0.057 0.000 0.887 36 S HN 0.579 nan 8.310 nan 0.000 0.447 37 E N -0.239 119.909 120.200 -0.087 0.000 2.158 37 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 37 E C 2.008 178.832 176.600 0.373 0.000 0.982 37 E CA 0.649 57.023 56.400 -0.043 0.000 0.823 37 E CB -0.091 29.305 29.700 -0.506 0.000 0.766 37 E HN 0.573 nan 8.360 nan 0.000 0.468 38 I N 0.324 121.136 120.570 0.404 0.000 2.208 38 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 38 I C 2.117 178.361 176.117 0.212 0.000 1.097 38 I CA 0.867 62.448 61.300 0.468 0.000 1.363 38 I CB -0.074 38.111 38.000 0.310 0.000 1.051 38 I HN 0.072 nan 8.210 nan 0.000 0.413 39 V N -0.387 119.611 119.914 0.139 0.000 2.323 39 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 39 V C 2.544 178.685 176.094 0.078 0.000 1.041 39 V CA 1.924 64.273 62.300 0.081 0.000 1.025 39 V CB -0.706 31.149 31.823 0.054 0.000 0.656 39 V HN 0.470 nan 8.190 nan 0.000 0.451 40 S N 0.022 115.776 115.700 0.090 0.000 2.374 40 S HA -0.316 4.154 4.470 -0.000 0.000 0.227 40 S C 2.230 176.881 174.600 0.085 0.000 1.037 40 S CA 2.293 60.538 58.200 0.076 0.000 1.024 40 S CB -0.312 62.931 63.200 0.073 0.000 0.861 40 S HN 0.561 nan 8.310 nan 0.000 0.456 41 R N -0.156 120.421 120.500 0.128 0.000 2.100 41 R HA 0.184 4.524 4.340 -0.000 0.000 0.220 41 R C 2.454 178.769 176.300 0.025 0.000 1.091 41 R CA 1.000 57.149 56.100 0.083 0.000 0.986 41 R CB -0.481 29.871 30.300 0.086 0.000 0.888 41 R HN 0.486 nan 8.270 nan 0.000 0.444 42 A N 0.976 123.812 122.820 0.028 0.000 1.929 42 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 42 A C 1.811 179.401 177.584 0.010 0.000 1.176 42 A CA 1.030 53.071 52.037 0.006 0.000 0.628 42 A CB -0.145 18.862 19.000 0.010 0.000 0.816 42 A HN 0.234 nan 8.150 nan 0.000 0.444 43 K N 0.171 120.583 120.400 0.021 0.000 2.097 43 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 43 K C 1.526 178.134 176.600 0.012 0.000 1.049 43 K CA 1.460 57.756 56.287 0.016 0.000 0.933 43 K CB -0.145 32.367 32.500 0.020 0.000 0.717 43 K HN 0.392 nan 8.250 nan 0.000 0.442 44 K N 0.632 121.041 120.400 0.014 0.000 2.555 44 K HA 0.003 4.322 4.320 -0.000 0.000 0.193 44 K C 0.215 176.817 176.600 0.003 0.000 1.032 44 K CA 0.519 56.812 56.287 0.011 0.000 1.004 44 K CB 0.173 32.683 32.500 0.016 0.000 0.804 44 K HN 0.077 nan 8.250 nan 0.000 0.496 45 T N 0.666 115.219 114.554 -0.001 0.000 2.902 45 T HA 0.138 4.488 4.350 -0.000 0.000 0.283 45 T C 0.851 175.549 174.700 -0.004 0.000 1.009 45 T CA -0.600 61.496 62.100 -0.007 0.000 1.051 45 T CB 1.944 70.803 68.868 -0.015 0.000 0.999 45 T HN 0.077 nan 8.240 nan 0.000 0.474 46 E N 0.747 120.944 120.200 -0.005 0.000 2.112 46 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 46 E C 1.338 177.936 176.600 -0.004 0.000 0.979 46 E CA 0.584 56.982 56.400 -0.003 0.000 0.814 46 E CB 0.186 29.884 29.700 -0.003 0.000 0.762 46 E HN 0.446 nan 8.360 nan 0.000 0.460 47 Q N 0.741 120.537 119.800 -0.006 0.000 2.291 47 Q HA 0.085 4.425 4.340 -0.000 0.000 0.211 47 Q C -0.340 175.656 176.000 -0.006 0.000 0.925 47 Q CA 0.262 56.061 55.803 -0.007 0.000 0.949 47 Q CB 0.366 29.099 28.738 -0.009 0.000 1.015 47 Q HN 0.054 nan 8.270 nan 0.000 0.477 48 V N 1.490 121.402 119.914 -0.005 0.000 2.513 48 V HA 0.330 4.450 4.120 -0.000 0.000 0.299 48 V C -0.047 176.047 176.094 -0.000 0.000 1.035 48 V CA -0.599 61.698 62.300 -0.004 0.000 0.889 48 V CB 2.298 34.118 31.823 -0.004 0.000 0.988 48 V HN 0.056 nan 8.190 nan 0.000 0.440 49 E N 3.411 123.612 120.200 0.001 0.000 2.265 49 E HA 0.505 4.855 4.350 -0.000 0.000 0.262 49 E C -1.483 175.120 176.600 0.005 0.000 0.889 49 E CA -0.375 56.026 56.400 0.003 0.000 0.789 49 E CB 2.404 32.106 29.700 0.002 0.000 1.221 49 E HN 0.357 nan 8.360 nan 0.000 0.414 50 V N 3.024 122.943 119.914 0.008 0.000 2.540 50 V HA 0.340 4.460 4.120 -0.000 0.000 0.302 50 V C 0.166 176.267 176.094 0.012 0.000 1.035 50 V CA -0.943 61.364 62.300 0.011 0.000 0.873 50 V CB 2.036 33.868 31.823 0.016 0.000 0.992 50 V HN 0.374 nan 8.190 nan 0.000 0.428 51 K N 2.991 123.399 120.400 0.013 0.000 2.258 51 K HA 0.405 4.725 4.320 -0.000 0.000 0.284 51 K C 0.791 177.400 176.600 0.016 0.000 1.051 51 K CA -0.185 56.110 56.287 0.013 0.000 0.923 51 K CB 1.426 33.933 32.500 0.012 0.000 1.046 51 K HN 0.962 nan 8.250 nan 0.000 0.474 52 G N 4.541 113.350 108.800 0.015 0.000 2.669 52 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.227 52 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.227 52 G C -2.061 172.850 174.900 0.019 0.000 1.210 52 G CA -0.727 44.383 45.100 0.016 0.000 0.855 52 G HN 0.391 nan 8.290 nan 0.000 0.551 53 P HA 0.138 nan 4.420 nan 0.000 0.269 53 P C -0.285 177.028 177.300 0.022 0.000 1.252 53 P CA -0.089 63.025 63.100 0.024 0.000 0.780 53 P CB 1.031 32.745 31.700 0.024 0.000 0.829 54 V N 6.265 126.193 119.914 0.024 0.000 2.439 54 V HA 0.246 4.366 4.120 -0.000 0.000 0.282 54 V C 1.128 177.240 176.094 0.030 0.000 1.039 54 V CA -0.631 61.684 62.300 0.024 0.000 0.913 54 V CB 1.039 32.875 31.823 0.021 0.000 0.983 54 V HN 0.494 nan 8.190 nan 0.000 0.460 55 R N 4.563 125.082 120.500 0.032 0.000 2.198 55 R HA 0.529 4.869 4.340 -0.000 0.000 0.339 55 R C -0.478 175.847 176.300 0.042 0.000 1.020 55 R CA -0.781 55.346 56.100 0.045 0.000 0.864 55 R CB 0.709 31.037 30.300 0.048 0.000 1.105 55 R HN 0.471 nan 8.270 nan 0.000 0.463 56 M N 3.782 123.408 119.600 0.043 0.000 2.157 56 M HA 0.195 4.675 4.480 -0.000 0.000 0.304 56 M C -1.920 174.400 176.300 0.032 0.000 1.171 56 M CA -2.175 53.144 55.300 0.032 0.000 1.157 56 M CB 0.133 32.749 32.600 0.027 0.000 1.403 56 M HN 0.483 nan 8.290 nan 0.000 0.473 57 P HA 0.057 nan 4.420 nan 0.000 0.271 57 P C -1.087 176.208 177.300 -0.007 0.000 1.220 57 P CA -0.123 62.983 63.100 0.011 0.000 0.768 57 P CB -0.208 31.494 31.700 0.003 0.000 0.848 58 T N 4.946 119.493 114.554 -0.011 0.000 2.765 58 T HA 0.056 4.406 4.350 -0.000 0.000 0.284 58 T C 0.636 175.266 174.700 -0.117 0.000 0.946 58 T CA -0.061 61.985 62.100 -0.090 0.000 1.185 58 T CB -0.169 68.653 68.868 -0.076 0.000 0.887 58 T HN 0.244 nan 8.240 nan 0.000 0.532 59 K N 3.385 123.699 120.400 -0.143 0.000 2.249 59 K HA 0.357 4.677 4.320 -0.000 0.000 0.280 59 K C -0.065 176.453 176.600 -0.137 0.000 1.033 59 K CA -0.434 55.789 56.287 -0.108 0.000 0.946 59 K CB 0.936 33.386 32.500 -0.083 0.000 1.005 59 K HN 0.394 nan 8.250 nan 0.000 0.469 60 T N 3.307 117.809 114.554 -0.086 0.000 2.840 60 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 60 T C -0.070 174.609 174.700 -0.036 0.000 0.991 60 T CA -0.721 61.336 62.100 -0.072 0.000 0.964 60 T CB 0.764 69.601 68.868 -0.051 0.000 0.954 60 T HN 0.286 nan 8.240 nan 0.000 0.438 61 L N 3.693 124.901 121.223 -0.025 0.000 2.257 61 L HA 0.555 4.895 4.340 -0.000 0.000 0.290 61 L C -0.284 176.601 176.870 0.025 0.000 1.044 61 L CA -0.951 53.888 54.840 -0.001 0.000 0.810 61 L CB 1.032 43.090 42.059 -0.001 0.000 1.193 61 L HN 0.327 nan 8.230 nan 0.000 0.425 62 V N 5.309 125.243 119.914 0.033 0.000 2.472 62 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 62 V C 0.140 176.282 176.094 0.081 0.000 1.037 62 V CA -0.337 61.997 62.300 0.056 0.000 0.908 62 V CB 2.180 34.024 31.823 0.036 0.000 0.985 62 V HN 0.527 nan 8.190 nan 0.000 0.454 63 I N 3.488 124.136 120.570 0.130 0.000 2.476 63 I HA 0.318 4.488 4.170 -0.000 0.000 0.281 63 I C -0.221 176.018 176.117 0.203 0.000 1.040 63 I CA -0.161 61.238 61.300 0.164 0.000 1.094 63 I CB 1.973 40.091 38.000 0.197 0.000 1.219 63 I HN 0.520 nan 8.210 nan 0.000 0.450 64 T N 5.547 120.213 114.554 0.187 0.000 2.767 64 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 64 T C -0.100 174.791 174.700 0.317 0.000 0.963 64 T CA -0.451 61.793 62.100 0.240 0.000 1.019 64 T CB 1.893 70.898 68.868 0.227 0.000 0.923 64 T HN 0.177 nan 8.240 nan 0.000 0.468 65 V N 3.870 123.933 119.914 0.248 0.000 2.709 65 V HA 0.433 4.553 4.120 -0.000 0.000 0.308 65 V C 0.042 175.977 176.094 -0.265 0.000 1.062 65 V CA -1.259 61.080 62.300 0.065 0.000 0.901 65 V CB 2.132 34.038 31.823 0.139 0.000 1.003 65 V HN 0.768 nan 8.190 nan 0.000 0.425 66 R N 3.149 123.257 120.500 -0.654 0.000 2.351 66 R HA 0.234 4.574 4.340 -0.000 0.000 0.318 66 R C 0.933 176.980 176.300 -0.421 0.000 1.055 66 R CA -0.269 55.258 56.100 -0.954 0.000 0.968 66 R CB 0.619 30.367 30.300 -0.920 0.000 0.974 66 R HN 0.629 nan 8.270 nan 0.000 0.439 67 K N 1.418 121.622 120.400 -0.328 0.000 1.994 67 K HA -0.166 4.154 4.320 -0.000 0.000 0.229 67 K C 0.945 177.475 176.600 -0.117 0.000 1.007 67 K CA 1.379 57.576 56.287 -0.150 0.000 1.072 67 K CB -0.398 32.038 32.500 -0.108 0.000 0.735 67 K HN 0.538 nan 8.250 nan 0.000 0.461 68 S N 1.386 117.022 115.700 -0.106 0.000 2.574 68 S HA -0.081 4.389 4.470 -0.000 0.000 0.302 68 S C -1.296 173.257 174.600 -0.078 0.000 1.270 68 S CA -0.634 57.520 58.200 -0.077 0.000 1.040 68 S CB 0.392 63.548 63.200 -0.073 0.000 0.767 68 S HN 0.184 nan 8.310 nan 0.000 0.494 69 P HA 0.084 nan 4.420 nan 0.000 0.215 69 P C 0.706 177.977 177.300 -0.048 0.000 1.160 69 P CA 0.612 63.684 63.100 -0.047 0.000 0.869 69 P CB -0.730 30.951 31.700 -0.031 0.000 0.782 70 C N 0.457 119.733 119.300 -0.040 0.000 2.514 70 C HA 0.723 5.183 4.460 -0.000 0.000 0.392 70 C C 1.679 176.643 174.990 -0.044 0.000 1.294 70 C CA -0.481 58.516 59.018 -0.035 0.000 1.957 70 C CB -0.451 27.274 27.740 -0.025 0.000 2.541 70 C HN 0.339 nan 8.230 nan 0.000 0.569 71 G N 2.680 111.454 108.800 -0.042 0.000 3.211 71 G HA2 0.178 4.138 3.960 -0.000 0.000 0.235 71 G HA3 0.178 4.138 3.960 -0.000 0.000 0.235 71 G C 0.339 175.220 174.900 -0.032 0.000 1.032 71 G CA 0.205 45.277 45.100 -0.046 0.000 1.819 71 G HN 0.916 nan 8.290 nan 0.000 0.590 72 E N 0.399 120.581 120.200 -0.031 0.000 2.249 72 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 72 E C 0.504 177.092 176.600 -0.019 0.000 0.950 72 E CA 0.310 56.698 56.400 -0.019 0.000 0.827 72 E CB 1.976 31.667 29.700 -0.014 0.000 1.220 72 E HN 0.614 nan 8.360 nan 0.000 0.411 73 G N 1.495 110.290 108.800 -0.009 0.000 2.795 73 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.664 73 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.664 73 G C 0.007 174.907 174.900 0.001 0.000 1.381 73 G CA -0.173 44.923 45.100 -0.005 0.000 0.853 73 G HN 0.797 nan 8.290 nan 0.000 0.545 74 S N -0.312 115.395 115.700 0.011 0.000 2.680 74 S HA 0.335 4.805 4.470 -0.000 0.000 0.249 74 S C 0.513 175.136 174.600 0.038 0.000 1.358 74 S CA 0.628 58.845 58.200 0.029 0.000 0.963 74 S CB 0.351 63.572 63.200 0.035 0.000 0.984 74 S HN 0.791 nan 8.310 nan 0.000 0.584 75 K N 1.455 121.910 120.400 0.091 0.000 2.284 75 K HA 0.327 4.647 4.320 -0.000 0.000 0.287 75 K C -0.779 175.927 176.600 0.177 0.000 1.081 75 K CA 0.010 56.399 56.287 0.170 0.000 0.910 75 K CB 0.526 33.233 32.500 0.344 0.000 1.088 75 K HN 0.499 nan 8.250 nan 0.000 0.478 76 T N 2.483 117.030 114.554 -0.012 0.000 2.812 76 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 76 T C -1.012 173.586 174.700 -0.170 0.000 0.990 76 T CA -0.790 61.317 62.100 0.013 0.000 0.960 76 T CB 0.533 69.378 68.868 -0.039 0.000 0.948 76 T HN 0.388 nan 8.240 nan 0.000 0.438 77 W N 1.503 122.775 121.300 -0.047 0.000 2.656 77 W HA 0.458 5.118 4.660 0.000 0.000 0.327 77 W C -0.439 176.004 176.519 -0.126 0.000 1.041 77 W CA -0.747 56.558 57.345 -0.066 0.000 1.229 77 W CB 1.118 30.545 29.460 -0.054 0.000 1.397 77 W HN 0.449 nan 8.180 nan 0.000 0.479 78 D N 2.506 122.899 120.400 -0.013 0.000 2.317 78 D HA 0.162 4.802 4.640 -0.000 0.000 0.234 78 D C -0.289 175.797 176.300 -0.356 0.000 1.112 78 D CA -0.477 53.336 54.000 -0.313 0.000 0.840 78 D CB 1.195 41.668 40.800 -0.545 0.000 1.078 78 D HN 0.206 nan 8.370 nan 0.000 0.486 79 R N 4.104 124.406 120.500 -0.330 0.000 2.230 79 R HA 0.209 4.549 4.340 -0.000 0.000 0.337 79 R C -0.931 175.212 176.300 -0.263 0.000 1.063 79 R CA -0.476 55.512 56.100 -0.188 0.000 0.935 79 R CB -0.023 30.231 30.300 -0.078 0.000 1.121 79 R HN 0.156 nan 8.270 nan 0.000 0.486 80 F N 2.153 122.134 119.950 0.051 0.000 2.399 80 F HA 0.355 4.882 4.527 -0.000 0.000 0.334 80 F C 0.447 176.262 175.800 0.026 0.000 1.097 80 F CA -0.357 57.663 58.000 0.034 0.000 1.076 80 F CB 1.516 40.534 39.000 0.030 0.000 1.162 80 F HN 0.361 nan 8.300 nan 0.000 0.495 81 E N 2.734 123.079 120.200 0.243 0.000 2.317 81 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 81 E C -1.221 175.436 176.600 0.095 0.000 0.885 81 E CA -1.028 55.448 56.400 0.127 0.000 0.760 81 E CB 3.080 32.828 29.700 0.081 0.000 1.227 81 E HN 0.577 nan 8.360 nan 0.000 0.434 82 M N 2.710 122.338 119.600 0.047 0.000 2.106 82 M HA 0.400 4.880 4.480 -0.000 0.000 0.288 82 M C -1.531 174.750 176.300 -0.032 0.000 0.941 82 M CA -0.375 54.937 55.300 0.019 0.000 0.934 82 M CB 1.050 33.656 32.600 0.009 0.000 1.551 82 M HN 0.378 nan 8.290 nan 0.000 0.437 83 R N 4.904 125.371 120.500 -0.055 0.000 2.428 83 R HA 0.686 5.026 4.340 -0.000 0.000 0.294 83 R C -1.007 175.082 176.300 -0.352 0.000 1.000 83 R CA -0.514 55.442 56.100 -0.240 0.000 0.960 83 R CB 1.540 31.684 30.300 -0.261 0.000 1.076 83 R HN 0.714 nan 8.270 nan 0.000 0.475 84 I N 3.844 124.127 120.570 -0.479 0.000 2.448 84 I HA 0.234 4.404 4.170 -0.000 0.000 0.281 84 I C -1.077 174.799 176.117 -0.401 0.000 1.027 84 I CA -0.827 60.286 61.300 -0.311 0.000 1.111 84 I CB 1.014 38.932 38.000 -0.136 0.000 1.236 84 I HN 0.459 nan 8.210 nan 0.000 0.452 85 Y N 5.119 125.424 120.300 0.008 0.000 2.326 85 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 85 Y C 0.260 176.164 175.900 0.008 0.000 1.023 85 Y CA -0.760 57.345 58.100 0.007 0.000 1.143 85 Y CB 0.950 39.414 38.460 0.005 0.000 1.183 85 Y HN 0.387 nan 8.280 nan 0.000 0.485 86 K N 4.495 124.967 120.400 0.120 0.000 2.358 86 K HA 0.515 4.835 4.320 -0.000 0.000 0.260 86 K C -0.935 175.711 176.600 0.077 0.000 0.956 86 K CA -0.847 55.487 56.287 0.078 0.000 0.834 86 K CB 0.731 33.255 32.500 0.040 0.000 1.102 86 K HN 0.644 nan 8.250 nan 0.000 0.431 87 R N 4.291 124.831 120.500 0.067 0.000 2.637 87 R HA 0.518 4.858 4.340 -0.000 0.000 0.291 87 R C -0.510 175.816 176.300 0.043 0.000 0.963 87 R CA -0.753 55.380 56.100 0.054 0.000 0.901 87 R CB 1.260 31.589 30.300 0.049 0.000 1.160 87 R HN 0.654 nan 8.270 nan 0.000 0.457 88 I N 3.661 124.253 120.570 0.036 0.000 2.498 88 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 88 I C -0.487 175.648 176.117 0.029 0.000 1.032 88 I CA -0.700 60.619 61.300 0.031 0.000 1.073 88 I CB 1.885 39.901 38.000 0.026 0.000 1.251 88 I HN 0.369 nan 8.210 nan 0.000 0.426 89 I N 5.293 125.881 120.570 0.030 0.000 2.545 89 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 89 I C -1.008 175.123 176.117 0.023 0.000 1.040 89 I CA -0.737 60.581 61.300 0.029 0.000 1.068 89 I CB 2.114 40.136 38.000 0.037 0.000 1.251 89 I HN 0.385 nan 8.210 nan 0.000 0.424 90 D N 6.708 127.119 120.400 0.019 0.000 2.185 90 D HA 0.646 5.286 4.640 -0.000 0.000 0.247 90 D C -0.734 175.573 176.300 0.012 0.000 1.027 90 D CA -0.237 53.771 54.000 0.014 0.000 0.861 90 D CB 2.797 43.605 40.800 0.012 0.000 1.202 90 D HN 0.228 nan 8.370 nan 0.000 0.453 91 L N 0.856 122.084 121.223 0.008 0.000 2.401 91 L HA 0.335 4.675 4.340 -0.000 0.000 0.266 91 L C -0.213 176.658 176.870 0.001 0.000 0.991 91 L CA -0.634 54.208 54.840 0.004 0.000 0.818 91 L CB 2.478 44.538 42.059 0.001 0.000 1.321 91 L HN 0.170 nan 8.230 nan 0.000 0.413 92 T N 1.465 116.020 114.554 0.000 0.000 2.929 92 T HA 0.521 4.871 4.350 -0.000 0.000 0.331 92 T C -0.434 174.263 174.700 -0.004 0.000 1.120 92 T CA -0.222 61.877 62.100 -0.001 0.000 0.973 92 T CB 0.194 69.062 68.868 0.000 0.000 1.036 92 T HN 0.552 nan 8.240 nan 0.000 0.502 93 C N 2.457 121.754 119.300 -0.006 0.000 3.276 93 C HA 0.547 5.007 4.460 -0.000 0.000 0.370 93 C C -0.462 174.523 174.990 -0.008 0.000 1.624 93 C CA -1.197 57.816 59.018 -0.009 0.000 1.179 93 C CB 1.726 29.458 27.740 -0.013 0.000 1.909 93 C HN 0.702 nan 8.230 nan 0.000 0.434 94 N N 0.308 119.001 118.700 -0.011 0.000 2.563 94 N HA 0.420 5.160 4.740 -0.000 0.000 0.288 94 N C 0.771 176.273 175.510 -0.012 0.000 1.246 94 N CA -0.444 52.600 53.050 -0.010 0.000 0.946 94 N CB 0.776 39.257 38.487 -0.010 0.000 1.213 94 N HN 0.392 nan 8.380 nan 0.000 0.578 95 V N 1.320 121.227 119.914 -0.011 0.000 2.515 95 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 95 V C -0.664 175.420 176.094 -0.017 0.000 1.058 95 V CA 1.432 63.725 62.300 -0.013 0.000 1.064 95 V CB -1.395 30.422 31.823 -0.010 0.000 0.675 95 V HN 0.658 nan 8.190 nan 0.000 0.461 96 P HA -0.073 nan 4.420 nan 0.000 0.221 96 P C 1.006 178.289 177.300 -0.029 0.000 1.155 96 P CA 1.131 64.218 63.100 -0.022 0.000 0.812 96 P CB 0.078 31.767 31.700 -0.018 0.000 0.801 97 D N 0.262 120.646 120.400 -0.027 0.000 2.133 97 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 97 D C 2.115 178.388 176.300 -0.045 0.000 0.997 97 D CA 1.120 55.100 54.000 -0.033 0.000 0.840 97 D CB -0.394 40.391 40.800 -0.025 0.000 0.947 97 D HN 0.036 nan 8.370 nan 0.000 0.452 98 V N 1.539 121.429 119.914 -0.040 0.000 2.270 98 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 98 V C 2.244 178.297 176.094 -0.068 0.000 1.043 98 V CA 1.635 63.905 62.300 -0.049 0.000 1.014 98 V CB -0.375 31.428 31.823 -0.033 0.000 0.645 98 V HN 0.172 nan 8.190 nan 0.000 0.447 99 K N -0.239 120.128 120.400 -0.054 0.000 2.442 99 K HA -0.133 4.187 4.320 -0.000 0.000 0.199 99 K C 1.964 178.517 176.600 -0.078 0.000 1.044 99 K CA 1.582 57.835 56.287 -0.058 0.000 0.941 99 K CB -0.341 32.136 32.500 -0.038 0.000 0.759 99 K HN 0.477 nan 8.250 nan 0.000 0.472 100 T N 1.179 115.684 114.554 -0.082 0.000 2.937 100 T HA 0.073 4.423 4.350 -0.000 0.000 0.260 100 T C 1.754 176.365 174.700 -0.149 0.000 1.051 100 T CA 0.695 62.740 62.100 -0.091 0.000 1.141 100 T CB 0.041 68.869 68.868 -0.067 0.000 0.879 100 T HN 0.172 nan 8.240 nan 0.000 0.459 101 I N 0.947 121.409 120.570 -0.179 0.000 3.427 101 I HA 0.033 4.203 4.170 -0.000 0.000 0.288 101 I C 1.802 177.613 176.117 -0.509 0.000 1.249 101 I CA 0.688 61.810 61.300 -0.297 0.000 1.421 101 I CB -0.337 37.543 38.000 -0.201 0.000 1.086 101 I HN 0.092 nan 8.210 nan 0.000 0.448 102 T N 0.105 114.463 114.554 -0.326 0.000 3.148 102 T HA -0.046 4.304 4.350 -0.000 0.000 0.253 102 T C 1.068 175.610 174.700 -0.264 0.000 1.134 102 T CA 0.280 62.210 62.100 -0.283 0.000 1.051 102 T CB -0.771 68.030 68.868 -0.112 0.000 0.959 102 T HN 0.353 nan 8.240 nan 0.000 0.525 103 N N 1.099 119.621 118.700 -0.297 0.000 3.115 103 N HA 0.088 4.828 4.740 -0.000 0.000 0.305 103 N C -0.420 175.035 175.510 -0.093 0.000 1.305 103 N CA -0.284 52.674 53.050 -0.154 0.000 1.154 103 N CB -0.106 38.313 38.487 -0.113 0.000 1.454 103 N HN 0.058 nan 8.380 nan 0.000 0.551 104 F N 0.810 120.760 119.950 0.001 0.000 2.261 104 F HA 0.343 4.870 4.527 -0.000 0.000 0.228 104 F C 1.385 177.185 175.800 -0.000 0.000 0.816 104 F CA -0.434 57.566 58.000 -0.000 0.000 1.114 104 F CB 0.267 39.267 39.000 -0.000 0.000 2.090 104 F HN 0.189 nan 8.300 nan 0.000 0.634 105 R N 0.172 120.827 120.500 0.257 0.000 2.568 105 R HA 0.424 4.764 4.340 -0.000 0.000 0.232 105 R C -1.743 174.588 176.300 0.052 0.000 1.412 105 R CA -0.145 56.020 56.100 0.108 0.000 1.492 105 R CB -0.941 29.400 30.300 0.069 0.000 1.441 105 R HN 0.355 nan 8.270 nan 0.000 0.768 106 I N 2.069 122.685 120.570 0.076 0.000 2.588 106 I HA 0.040 4.210 4.170 -0.000 0.000 0.283 106 I C 0.244 176.369 176.117 0.013 0.000 1.119 106 I CA -0.069 61.244 61.300 0.022 0.000 1.419 106 I CB 0.524 38.562 38.000 0.064 0.000 1.394 106 I HN 0.363 nan 8.210 nan 0.000 0.562 107 D N 7.237 127.631 120.400 -0.010 0.000 2.307 107 D HA -0.007 4.633 4.640 -0.000 0.000 0.234 107 D C -1.877 174.427 176.300 0.007 0.000 1.308 107 D CA -0.117 53.880 54.000 -0.005 0.000 0.886 107 D CB -0.089 40.702 40.800 -0.015 0.000 1.202 107 D HN 0.309 nan 8.370 nan 0.000 0.479 108 P HA 0.120 nan 4.420 nan 0.000 0.317 108 P C 0.315 177.625 177.300 0.015 0.000 1.316 108 P CA -0.196 62.911 63.100 0.012 0.000 0.744 108 P CB 0.024 31.729 31.700 0.009 0.000 1.521 109 G N -1.120 107.690 108.800 0.016 0.000 2.329 109 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.282 109 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.282 109 G C -0.295 174.621 174.900 0.027 0.000 0.798 109 G CA 0.371 45.483 45.100 0.020 0.000 0.978 109 G HN 0.311 nan 8.290 nan 0.000 0.476 110 V N 0.403 120.334 119.914 0.027 0.000 2.357 110 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 110 V C 0.188 176.303 176.094 0.035 0.000 1.015 110 V CA -0.918 61.402 62.300 0.033 0.000 0.827 110 V CB 1.417 33.257 31.823 0.029 0.000 1.018 110 V HN 0.490 nan 8.190 nan 0.000 0.432 111 E N 5.082 125.303 120.200 0.035 0.000 2.289 111 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 111 E C -0.800 175.822 176.600 0.037 0.000 1.032 111 E CA -0.169 56.250 56.400 0.032 0.000 0.854 111 E CB 1.710 31.426 29.700 0.027 0.000 1.046 111 E HN 0.530 nan 8.360 nan 0.000 0.409 112 I N 3.105 123.697 120.570 0.036 0.000 2.439 112 I HA 0.202 4.372 4.170 -0.000 0.000 0.283 112 I C -0.226 175.909 176.117 0.029 0.000 1.023 112 I CA -0.413 60.910 61.300 0.039 0.000 1.100 112 I CB 1.398 39.428 38.000 0.050 0.000 1.238 112 I HN 0.401 nan 8.210 nan 0.000 0.445 113 E N 6.760 126.976 120.200 0.026 0.000 2.207 113 E HA 0.737 5.087 4.350 -0.000 0.000 0.270 113 E C -1.211 175.400 176.600 0.018 0.000 0.927 113 E CA -0.847 55.565 56.400 0.020 0.000 0.799 113 E CB 2.921 32.632 29.700 0.018 0.000 1.172 113 E HN 0.407 nan 8.360 nan 0.000 0.404 114 L N 1.344 122.575 121.223 0.013 0.000 2.408 114 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 114 L C -0.641 176.233 176.870 0.007 0.000 0.986 114 L CA -0.703 54.143 54.840 0.010 0.000 0.820 114 L CB 2.343 44.406 42.059 0.007 0.000 1.303 114 L HN 0.466 nan 8.230 nan 0.000 0.411 115 T N 3.408 117.966 114.554 0.007 0.000 2.812 115 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 115 T C -0.370 174.332 174.700 0.004 0.000 0.990 115 T CA -0.441 61.663 62.100 0.005 0.000 0.960 115 T CB 1.459 70.331 68.868 0.007 0.000 0.948 115 T HN 0.397 nan 8.240 nan 0.000 0.438 116 M N 3.157 122.759 119.600 0.002 0.000 2.181 116 M HA 0.461 4.941 4.480 -0.000 0.000 0.323 116 M C -0.393 175.908 176.300 0.001 0.000 1.004 116 M CA -0.506 54.795 55.300 0.001 0.000 0.941 116 M CB 1.767 34.366 32.600 -0.001 0.000 1.579 116 M HN 0.576 nan 8.290 nan 0.000 0.427 117 T N 0.884 115.438 114.554 0.001 0.000 2.864 117 T HA 0.869 5.219 4.350 -0.000 0.000 0.289 117 T C -0.603 174.097 174.700 0.000 0.000 1.082 117 T CA -0.791 61.310 62.100 0.001 0.000 1.009 117 T CB 2.034 70.903 68.868 0.002 0.000 1.234 117 T HN 0.696 nan 8.240 nan 0.000 0.526 118 A N 0.000 122.820 122.820 0.000 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 52.037 52.037 0.000 0.000 0.836 118 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486