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 3d7i_1_C DATA FIRST_RESID 9 DATA SEQUENCE EGXKVVAAAY PDLYDIIVKL NDTVFTGKTL DYKTQKLIAI GIVASRCDEV DATA SEQUENCE AIEKQXKSAX KELGITKEEI ADVLRVVLLT SGXPAFTKAX KILEKL 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.620 176.600 0.033 0.000 1.382 9 E CA 0.000 56.413 56.400 0.022 0.000 0.976 9 E CB 0.000 29.706 29.700 0.010 0.000 0.812 13 V N 1.735 121.618 119.914 -0.051 0.000 2.379 13 V HA -0.166 3.954 4.120 0.000 0.000 0.245 13 V C 2.391 178.441 176.094 -0.073 0.000 1.044 13 V CA 1.998 64.261 62.300 -0.063 0.000 1.036 13 V CB 0.135 31.947 31.823 -0.019 0.000 0.664 13 V HN 0.410 nan 8.190 nan 0.000 0.453 14 V N 0.549 120.482 119.914 0.031 0.000 2.287 14 V HA -0.305 3.815 4.120 0.000 0.000 0.248 14 V C 2.752 178.852 176.094 0.009 0.000 1.053 14 V CA 2.124 64.516 62.300 0.153 0.000 1.027 14 V CB -1.257 30.739 31.823 0.289 0.000 0.646 14 V HN 0.565 nan 8.190 nan 0.000 0.447 15 A N -0.011 122.653 122.820 -0.261 0.000 1.917 15 A HA -0.204 4.116 4.320 0.000 0.000 0.219 15 A C 2.404 179.825 177.584 -0.273 0.000 1.182 15 A CA 2.521 54.211 52.037 -0.578 0.000 0.633 15 A CB -0.812 17.537 19.000 -1.086 0.000 0.819 15 A HN 0.611 nan 8.150 nan 0.000 0.448 16 A N -0.832 121.850 122.820 -0.229 0.000 1.897 16 A HA 0.308 4.628 4.320 0.000 0.000 0.215 16 A C 2.425 179.878 177.584 -0.217 0.000 1.181 16 A CA 1.897 53.822 52.037 -0.185 0.000 0.620 16 A CB -0.752 18.153 19.000 -0.159 0.000 0.821 16 A HN 1.019 nan 8.150 nan 0.000 0.443 17 A N -2.071 120.542 122.820 -0.346 0.000 1.943 17 A HA 0.323 4.643 4.320 0.000 0.000 0.213 17 A C 0.482 177.667 177.584 -0.666 0.000 1.181 17 A CA 0.639 52.289 52.037 -0.645 0.000 0.653 17 A CB -0.070 18.273 19.000 -1.096 0.000 0.833 17 A HN 0.489 nan 8.150 nan 0.000 0.451 18 Y N -0.697 119.613 120.300 0.017 0.000 2.511 18 Y HA 0.311 4.861 4.550 0.000 0.000 0.356 18 Y C -2.090 173.856 175.900 0.076 0.000 1.002 18 Y CA -2.988 55.137 58.100 0.042 0.000 1.127 18 Y CB 0.413 38.903 38.460 0.050 0.000 1.137 18 Y HN 0.183 nan 8.280 nan 0.000 0.652 19 P HA -0.136 nan 4.420 nan 0.000 0.216 19 P C 0.720 178.129 177.300 0.181 0.000 1.150 19 P CA 1.619 64.806 63.100 0.144 0.000 0.837 19 P CB 0.667 32.410 31.700 0.071 0.000 0.786 20 D N -0.332 120.153 120.400 0.142 0.000 2.097 20 D HA -0.120 4.520 4.640 0.000 0.000 0.197 20 D C 2.036 178.399 176.300 0.106 0.000 0.984 20 D CA 0.736 54.799 54.000 0.106 0.000 0.826 20 D CB -1.013 39.833 40.800 0.077 0.000 0.973 20 D HN 0.038 nan 8.370 nan 0.000 0.460 21 L N 0.120 121.421 121.223 0.131 0.000 2.012 21 L HA -0.216 4.125 4.340 0.000 0.000 0.210 21 L C 2.270 179.212 176.870 0.121 0.000 1.073 21 L CA 1.601 56.504 54.840 0.105 0.000 0.748 21 L CB -0.927 41.196 42.059 0.106 0.000 0.891 21 L HN 0.051 nan 8.230 nan 0.000 0.431 22 Y N 0.333 120.680 120.300 0.079 0.000 2.128 22 Y HA -0.311 4.239 4.550 0.000 0.000 0.284 22 Y C 2.406 178.332 175.900 0.043 0.000 1.154 22 Y CA 2.204 60.342 58.100 0.063 0.000 1.149 22 Y CB -0.560 37.938 38.460 0.063 0.000 0.976 22 Y HN 0.487 nan 8.280 nan 0.000 0.505 23 D N -0.315 120.113 120.400 0.047 0.000 2.123 23 D HA -0.201 4.440 4.640 0.000 0.000 0.196 23 D C 2.057 178.304 176.300 -0.089 0.000 0.992 23 D CA 1.725 55.707 54.000 -0.030 0.000 0.833 23 D CB -0.211 40.623 40.800 0.057 0.000 0.954 23 D HN 0.325 nan 8.370 nan 0.000 0.455 24 I N 0.558 121.098 120.570 -0.049 0.000 2.315 24 I HA -0.177 3.993 4.170 0.000 0.000 0.248 24 I C 2.320 178.387 176.117 -0.083 0.000 1.117 24 I CA 0.852 62.122 61.300 -0.050 0.000 1.404 24 I CB -0.782 37.206 38.000 -0.021 0.000 1.071 24 I HN 0.232 nan 8.210 nan 0.000 0.419 25 I N -0.042 120.458 120.570 -0.117 0.000 2.226 25 I HA -0.253 3.918 4.170 0.000 0.000 0.245 25 I C 2.545 178.563 176.117 -0.165 0.000 1.100 25 I CA 0.917 62.142 61.300 -0.126 0.000 1.374 25 I CB -0.283 37.644 38.000 -0.122 0.000 1.057 25 I HN -0.035 nan 8.210 nan 0.000 0.413 26 V N 0.931 120.672 119.914 -0.288 0.000 2.295 26 V HA -0.309 3.812 4.120 0.000 0.000 0.246 26 V C 2.411 178.439 176.094 -0.110 0.000 1.049 26 V CA 1.911 64.071 62.300 -0.232 0.000 1.024 26 V CB -0.689 30.945 31.823 -0.316 0.000 0.648 26 V HN 0.393 nan 8.190 nan 0.000 0.447 27 K N -0.413 119.928 120.400 -0.098 0.000 2.057 27 K HA -0.180 4.141 4.320 0.000 0.000 0.207 27 K C 2.107 178.678 176.600 -0.049 0.000 1.049 27 K CA 1.445 57.697 56.287 -0.057 0.000 0.931 27 K CB -0.413 32.059 32.500 -0.046 0.000 0.714 27 K HN 0.293 nan 8.250 nan 0.000 0.440 28 L N 2.305 123.494 121.223 -0.057 0.000 2.012 28 L HA -0.233 4.107 4.340 0.000 0.000 0.210 28 L C 2.039 178.874 176.870 -0.058 0.000 1.073 28 L CA 1.769 56.575 54.840 -0.058 0.000 0.748 28 L CB -0.741 41.284 42.059 -0.058 0.000 0.891 28 L HN 0.260 nan 8.230 nan 0.000 0.431 29 N N -0.560 118.124 118.700 -0.026 0.000 2.043 29 N HA -0.237 4.503 4.740 0.000 0.000 0.193 29 N C 1.414 176.987 175.510 0.104 0.000 1.037 29 N CA 2.019 55.102 53.050 0.055 0.000 0.851 29 N CB -0.164 38.386 38.487 0.106 0.000 1.027 29 N HN 0.435 nan 8.380 nan 0.000 0.422 30 D N -0.310 120.119 120.400 0.048 0.000 2.144 30 D HA -0.074 4.566 4.640 0.000 0.000 0.199 30 D C 1.763 178.074 176.300 0.019 0.000 0.984 30 D CA 1.180 55.202 54.000 0.036 0.000 0.834 30 D CB -0.631 40.163 40.800 -0.008 0.000 0.955 30 D HN 0.334 nan 8.370 nan 0.000 0.465 31 T N 0.367 114.912 114.554 -0.015 0.000 2.812 31 T HA -0.060 4.290 4.350 0.000 0.000 0.264 31 T C 2.274 176.942 174.700 -0.054 0.000 1.042 31 T CA 0.474 62.556 62.100 -0.030 0.000 1.140 31 T CB -0.329 68.516 68.868 -0.038 0.000 0.870 31 T HN -0.051 nan 8.240 nan 0.000 0.445 32 V N 0.863 120.705 119.914 -0.120 0.000 2.282 32 V HA -0.150 3.971 4.120 0.000 0.000 0.249 32 V C 1.774 177.728 176.094 -0.233 0.000 1.057 32 V CA 1.642 63.791 62.300 -0.251 0.000 1.032 32 V CB -0.616 30.939 31.823 -0.447 0.000 0.645 32 V HN 0.438 nan 8.190 nan 0.000 0.447 33 F N -0.240 119.723 119.950 0.021 0.000 2.692 33 F HA 0.161 4.688 4.527 0.000 0.000 0.303 33 F C 1.111 176.900 175.800 -0.018 0.000 1.114 33 F CA 0.095 58.127 58.000 0.053 0.000 1.361 33 F CB -0.483 38.566 39.000 0.082 0.000 1.063 33 F HN -0.012 nan 8.300 nan 0.000 0.550 34 T N 0.545 115.156 114.554 0.096 0.000 3.281 34 T HA 0.396 4.747 4.350 0.000 0.000 0.359 34 T C 0.833 175.560 174.700 0.046 0.000 1.459 34 T CA -0.454 61.674 62.100 0.048 0.000 1.114 34 T CB 0.057 68.931 68.868 0.010 0.000 1.162 34 T HN 0.262 nan 8.240 nan 0.000 0.665 35 G N 1.029 109.876 108.800 0.077 0.000 2.527 35 G HA2 0.190 4.151 3.960 0.000 0.000 0.248 35 G HA3 0.190 4.151 3.960 0.000 0.000 0.248 35 G C 0.910 175.833 174.900 0.038 0.000 1.231 35 G CA -0.707 44.428 45.100 0.059 0.000 0.838 35 G HN 0.416 nan 8.290 nan 0.000 0.570 36 K N -0.064 120.352 120.400 0.025 0.000 2.167 36 K HA 0.049 4.369 4.320 0.000 0.000 0.203 36 K C 2.276 178.889 176.600 0.022 0.000 1.052 36 K CA 1.548 57.846 56.287 0.018 0.000 0.956 36 K CB -0.008 32.498 32.500 0.011 0.000 0.735 36 K HN 0.674 nan 8.250 nan 0.000 0.451 37 T N -1.305 113.266 114.554 0.028 0.000 3.254 37 T HA 0.340 4.691 4.350 0.000 0.000 0.267 37 T C 0.014 174.737 174.700 0.038 0.000 0.946 37 T CA -0.310 61.807 62.100 0.028 0.000 0.991 37 T CB 0.050 68.930 68.868 0.021 0.000 1.205 37 T HN 0.075 nan 8.240 nan 0.000 0.494 38 L N 3.955 125.207 121.223 0.047 0.000 2.397 38 L HA 0.380 4.720 4.340 0.000 0.000 0.271 38 L C 0.247 177.168 176.870 0.086 0.000 1.148 38 L CA -0.808 54.068 54.840 0.060 0.000 0.825 38 L CB 0.609 42.705 42.059 0.063 0.000 1.117 38 L HN 0.501 nan 8.230 nan 0.000 0.456 39 D N 0.364 120.816 120.400 0.087 0.000 2.411 39 D HA -0.065 4.575 4.640 0.000 0.000 0.251 39 D C 0.742 177.151 176.300 0.183 0.000 1.201 39 D CA -0.311 53.760 54.000 0.118 0.000 0.996 39 D CB 0.499 41.352 40.800 0.088 0.000 1.101 39 D HN 0.436 nan 8.370 nan 0.000 0.504 40 Y N 0.215 120.540 120.300 0.043 0.000 2.181 40 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 40 Y C 2.209 178.102 175.900 -0.011 0.000 1.146 40 Y CA 2.090 60.207 58.100 0.028 0.000 1.164 40 Y CB -0.274 38.168 38.460 -0.030 0.000 0.982 40 Y HN 0.550 nan 8.280 nan 0.000 0.515 41 K N -0.837 119.516 120.400 -0.078 0.000 2.032 41 K HA -0.175 4.145 4.320 0.000 0.000 0.209 41 K C 1.924 178.463 176.600 -0.101 0.000 1.048 41 K CA 2.088 58.269 56.287 -0.177 0.000 0.927 41 K CB -0.311 32.139 32.500 -0.084 0.000 0.712 41 K HN 0.315 nan 8.250 nan 0.000 0.441 42 T N 1.409 115.955 114.554 -0.013 0.000 2.720 42 T HA -0.161 4.189 4.350 0.000 0.000 0.268 42 T C 1.842 176.568 174.700 0.044 0.000 1.037 42 T CA 1.510 63.619 62.100 0.016 0.000 1.144 42 T CB -0.169 68.721 68.868 0.037 0.000 0.864 42 T HN 0.393 nan 8.240 nan 0.000 0.444 43 Q N 0.320 120.183 119.800 0.106 0.000 2.124 43 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 43 Q C 2.378 178.510 176.000 0.220 0.000 0.977 43 Q CA 1.263 57.199 55.803 0.221 0.000 0.850 43 Q CB -0.153 28.852 28.738 0.444 0.000 0.901 43 Q HN 0.257 nan 8.270 nan 0.000 0.429 44 K N 1.089 121.482 120.400 -0.011 0.000 2.097 44 K HA -0.084 4.236 4.320 0.000 0.000 0.205 44 K C 1.761 178.331 176.600 -0.050 0.000 1.050 44 K CA 0.932 57.135 56.287 -0.139 0.000 0.938 44 K CB -0.188 32.023 32.500 -0.483 0.000 0.718 44 K HN 0.124 nan 8.250 nan 0.000 0.442 45 L N 0.177 121.372 121.223 -0.046 0.000 2.046 45 L HA -0.140 4.200 4.340 0.000 0.000 0.208 45 L C 2.267 179.147 176.870 0.017 0.000 1.077 45 L CA 1.180 56.009 54.840 -0.017 0.000 0.747 45 L CB -0.396 41.652 42.059 -0.017 0.000 0.896 45 L HN 0.163 nan 8.230 nan 0.000 0.432 46 I N -0.049 120.544 120.570 0.039 0.000 2.163 46 I HA -0.327 3.843 4.170 0.000 0.000 0.243 46 I C 2.825 178.977 176.117 0.059 0.000 1.085 46 I CA 1.325 62.654 61.300 0.049 0.000 1.347 46 I CB -0.517 37.517 38.000 0.058 0.000 1.044 46 I HN 0.212 nan 8.210 nan 0.000 0.408 47 A N 0.968 123.844 122.820 0.093 0.000 1.908 47 A HA -0.203 4.117 4.320 0.000 0.000 0.218 47 A C 2.313 179.935 177.584 0.063 0.000 1.181 47 A CA 1.685 53.785 52.037 0.106 0.000 0.627 47 A CB -0.914 18.208 19.000 0.202 0.000 0.818 47 A HN 0.407 nan 8.150 nan 0.000 0.445 48 I N -0.370 120.224 120.570 0.040 0.000 2.208 48 I HA -0.228 3.942 4.170 0.000 0.000 0.245 48 I C 2.711 178.846 176.117 0.030 0.000 1.097 48 I CA 1.192 62.506 61.300 0.024 0.000 1.363 48 I CB -0.645 37.358 38.000 0.005 0.000 1.051 48 I HN 0.407 nan 8.210 nan 0.000 0.413 49 G N 1.026 109.845 108.800 0.032 0.000 2.418 49 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 49 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 49 G C 1.694 176.615 174.900 0.034 0.000 1.158 49 G CA 0.684 45.805 45.100 0.035 0.000 0.771 49 G HN 0.317 nan 8.290 nan 0.000 0.545 50 I N 0.971 121.561 120.570 0.033 0.000 2.202 50 I HA -0.164 4.007 4.170 0.000 0.000 0.242 50 I C 2.962 179.096 176.117 0.029 0.000 1.091 50 I CA 1.291 62.608 61.300 0.029 0.000 1.368 50 I CB -0.283 37.733 38.000 0.028 0.000 1.058 50 I HN 0.188 nan 8.210 nan 0.000 0.410 51 V N -0.826 119.108 119.914 0.033 0.000 2.427 51 V HA -0.093 4.027 4.120 0.000 0.000 0.248 51 V C 2.514 178.624 176.094 0.027 0.000 1.051 51 V CA 1.481 63.799 62.300 0.029 0.000 1.048 51 V CB -1.348 30.494 31.823 0.032 0.000 0.666 51 V HN 0.321 nan 8.190 nan 0.000 0.456 52 A N 1.624 124.462 122.820 0.030 0.000 2.067 52 A HA -0.102 4.218 4.320 0.000 0.000 0.219 52 A C 2.481 180.089 177.584 0.040 0.000 1.158 52 A CA 1.938 53.995 52.037 0.032 0.000 0.661 52 A CB -0.863 18.160 19.000 0.038 0.000 0.801 52 A HN 0.946 nan 8.150 nan 0.000 0.452 53 S N -0.652 115.071 115.700 0.038 0.000 2.515 53 S HA 0.053 4.523 4.470 0.000 0.000 0.231 53 S C 1.056 175.674 174.600 0.031 0.000 0.987 53 S CA 0.042 58.265 58.200 0.038 0.000 0.936 53 S CB -0.110 63.108 63.200 0.030 0.000 0.766 53 S HN 0.605 nan 8.310 nan 0.000 0.528 54 R N -0.345 120.171 120.500 0.026 0.000 2.730 54 R HA 0.504 4.844 4.340 0.000 0.000 0.228 54 R C 1.010 177.322 176.300 0.020 0.000 1.312 54 R CA -0.200 55.912 56.100 0.021 0.000 1.093 54 R CB 0.102 30.413 30.300 0.019 0.000 1.583 54 R HN 0.386 nan 8.270 nan 0.000 0.535 55 C N -2.219 117.091 119.300 0.016 0.000 2.791 55 C HA 0.185 4.645 4.460 0.000 0.000 0.270 55 C C 0.517 175.514 174.990 0.011 0.000 1.257 55 C CA -0.635 58.392 59.018 0.014 0.000 1.699 55 C CB -0.977 26.770 27.740 0.012 0.000 1.904 55 C HN 0.578 nan 8.230 nan 0.000 0.603 56 D N 2.070 122.478 120.400 0.013 0.000 2.416 56 D HA 0.100 4.741 4.640 0.000 0.000 0.240 56 D C 1.187 177.493 176.300 0.010 0.000 1.250 56 D CA 0.253 54.261 54.000 0.012 0.000 0.967 56 D CB 0.128 40.937 40.800 0.015 0.000 1.059 56 D HN 0.459 nan 8.370 nan 0.000 0.512 57 E N 1.573 121.777 120.200 0.007 0.000 2.171 57 E HA -0.152 4.199 4.350 0.000 0.000 0.197 57 E C 1.769 178.372 176.600 0.004 0.000 0.997 57 E CA 0.828 57.229 56.400 0.002 0.000 0.810 57 E CB 0.383 30.083 29.700 -0.001 0.000 0.738 57 E HN 0.384 nan 8.360 nan 0.000 0.467 58 V N 0.901 120.819 119.914 0.007 0.000 2.379 58 V HA -0.197 3.923 4.120 0.000 0.000 0.245 58 V C 2.291 178.393 176.094 0.012 0.000 1.044 58 V CA 1.605 63.911 62.300 0.009 0.000 1.036 58 V CB -0.570 31.260 31.823 0.012 0.000 0.664 58 V HN 0.298 nan 8.190 nan 0.000 0.453 59 A N 0.083 122.913 122.820 0.016 0.000 1.940 59 A HA -0.184 4.137 4.320 0.000 0.000 0.219 59 A C 2.167 179.761 177.584 0.017 0.000 1.176 59 A CA 1.966 54.015 52.037 0.020 0.000 0.631 59 A CB -0.524 18.490 19.000 0.023 0.000 0.814 59 A HN 0.524 nan 8.150 nan 0.000 0.446 60 I N -1.309 119.268 120.570 0.012 0.000 2.193 60 I HA -0.180 3.991 4.170 0.000 0.000 0.240 60 I C 2.682 178.800 176.117 0.002 0.000 1.084 60 I CA 1.466 62.771 61.300 0.007 0.000 1.365 60 I CB -0.519 37.483 38.000 0.004 0.000 1.064 60 I HN 0.411 nan 8.210 nan 0.000 0.410 61 E N 1.272 121.472 120.200 -0.001 0.000 2.085 61 E HA -0.289 4.061 4.350 0.000 0.000 0.194 61 E C 2.508 179.107 176.600 -0.002 0.000 0.994 61 E CA 2.058 58.456 56.400 -0.005 0.000 0.801 61 E CB -0.438 29.259 29.700 -0.005 0.000 0.743 61 E HN 0.590 nan 8.360 nan 0.000 0.453 62 K N 0.178 120.581 120.400 0.004 0.000 2.026 62 K HA -0.035 4.285 4.320 0.000 0.000 0.208 62 K C 1.822 178.425 176.600 0.004 0.000 1.048 62 K CA 1.721 58.012 56.287 0.007 0.000 0.929 62 K CB -0.800 31.710 32.500 0.016 0.000 0.713 62 K HN 0.426 nan 8.250 nan 0.000 0.439 66 S N 1.696 117.383 115.700 -0.021 0.000 2.370 66 S HA 0.091 4.561 4.470 0.000 0.000 0.226 66 S C 1.529 176.098 174.600 -0.052 0.000 1.033 66 S CA 1.030 59.214 58.200 -0.026 0.000 1.011 66 S CB -0.659 62.529 63.200 -0.020 0.000 0.852 66 S HN 0.750 nan 8.310 nan 0.000 0.457 70 E N 0.667 120.854 120.200 -0.021 0.000 2.076 70 E HA 0.336 4.687 4.350 0.000 0.000 0.190 70 E C 1.876 178.469 176.600 -0.012 0.000 0.979 70 E CA 1.685 58.080 56.400 -0.008 0.000 0.807 70 E CB -0.110 29.588 29.700 -0.003 0.000 0.761 70 E HN 0.485 nan 8.360 nan 0.000 0.454 71 L N -1.301 119.892 121.223 -0.051 0.000 2.731 71 L HA 0.483 4.823 4.340 0.000 0.000 0.240 71 L C 1.938 178.781 176.870 -0.046 0.000 1.120 71 L CA 0.789 55.592 54.840 -0.062 0.000 0.913 71 L CB 0.897 42.862 42.059 -0.158 0.000 1.213 71 L HN 0.455 nan 8.230 nan 0.000 0.515 72 G N 0.620 109.397 108.800 -0.038 0.000 2.168 72 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 72 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 72 G C 0.480 175.359 174.900 -0.035 0.000 0.997 72 G CA 0.129 45.212 45.100 -0.029 0.000 0.708 72 G HN 0.304 nan 8.290 nan 0.000 0.520 73 I N 1.912 122.451 120.570 -0.052 0.000 2.775 73 I HA 0.197 4.367 4.170 0.000 0.000 0.290 73 I C 1.606 177.702 176.117 -0.035 0.000 1.203 73 I CA 1.046 62.316 61.300 -0.050 0.000 1.433 73 I CB 0.603 38.560 38.000 -0.072 0.000 1.354 73 I HN 0.378 nan 8.210 nan 0.000 0.579 74 T N 2.508 117.046 114.554 -0.026 0.000 2.902 74 T HA 0.293 4.644 4.350 0.000 0.000 0.280 74 T C 0.881 175.571 174.700 -0.016 0.000 0.992 74 T CA -0.866 61.223 62.100 -0.018 0.000 1.015 74 T CB 1.531 70.391 68.868 -0.013 0.000 1.044 74 T HN 0.538 nan 8.240 nan 0.000 0.520 75 K N 0.236 120.628 120.400 -0.014 0.000 2.097 75 K HA -0.148 4.172 4.320 0.000 0.000 0.206 75 K C 2.205 178.801 176.600 -0.006 0.000 1.049 75 K CA 1.627 57.906 56.287 -0.013 0.000 0.933 75 K CB -0.105 32.386 32.500 -0.013 0.000 0.717 75 K HN 0.837 nan 8.250 nan 0.000 0.442 76 E N 1.383 121.581 120.200 -0.003 0.000 2.072 76 E HA -0.203 4.147 4.350 0.000 0.000 0.191 76 E C 1.608 178.212 176.600 0.006 0.000 0.985 76 E CA 1.153 57.555 56.400 0.004 0.000 0.801 76 E CB 0.187 29.889 29.700 0.003 0.000 0.750 76 E HN 0.283 nan 8.360 nan 0.000 0.452 77 E N 0.317 120.517 120.200 -0.001 0.000 2.085 77 E HA -0.203 4.147 4.350 0.000 0.000 0.194 77 E C 2.187 178.789 176.600 0.003 0.000 0.994 77 E CA 1.357 57.756 56.400 -0.002 0.000 0.801 77 E CB -0.115 29.578 29.700 -0.012 0.000 0.743 77 E HN 0.391 nan 8.360 nan 0.000 0.453 78 I N 1.093 121.662 120.570 -0.001 0.000 2.226 78 I HA -0.273 3.897 4.170 0.000 0.000 0.245 78 I C 2.568 178.698 176.117 0.022 0.000 1.100 78 I CA 0.943 62.245 61.300 0.003 0.000 1.374 78 I CB -0.345 37.650 38.000 -0.008 0.000 1.057 78 I HN 0.086 nan 8.210 nan 0.000 0.413 79 A N 0.488 123.322 122.820 0.024 0.000 1.940 79 A HA -0.257 4.064 4.320 0.000 0.000 0.219 79 A C 1.928 179.560 177.584 0.080 0.000 1.176 79 A CA 2.132 54.200 52.037 0.052 0.000 0.631 79 A CB -0.599 18.426 19.000 0.041 0.000 0.814 79 A HN 0.356 nan 8.150 nan 0.000 0.446 80 D N -0.284 120.146 120.400 0.050 0.000 2.144 80 D HA -0.098 4.543 4.640 0.000 0.000 0.199 80 D C 2.067 178.394 176.300 0.045 0.000 0.984 80 D CA 1.386 55.413 54.000 0.043 0.000 0.834 80 D CB -0.374 40.440 40.800 0.024 0.000 0.955 80 D HN 0.252 nan 8.370 nan 0.000 0.465 81 V N 1.163 121.102 119.914 0.043 0.000 2.295 81 V HA -0.214 3.906 4.120 0.000 0.000 0.246 81 V C 2.632 178.772 176.094 0.076 0.000 1.049 81 V CA 1.124 63.451 62.300 0.044 0.000 1.024 81 V CB -0.518 31.324 31.823 0.033 0.000 0.648 81 V HN 0.226 nan 8.190 nan 0.000 0.447 82 L N -0.553 120.741 121.223 0.118 0.000 2.131 82 L HA -0.167 4.173 4.340 0.000 0.000 0.210 82 L C 2.783 179.820 176.870 0.279 0.000 1.092 82 L CA 1.427 56.403 54.840 0.226 0.000 0.759 82 L CB -0.720 41.479 42.059 0.233 0.000 0.903 82 L HN 0.286 nan 8.230 nan 0.000 0.435 83 R N -0.212 120.389 120.500 0.169 0.000 2.096 83 R HA -0.168 4.172 4.340 0.000 0.000 0.240 83 R C 2.224 178.483 176.300 -0.069 0.000 1.139 83 R CA 1.611 57.704 56.100 -0.012 0.000 0.952 83 R CB -0.662 29.637 30.300 -0.000 0.000 0.854 83 R HN 0.215 nan 8.270 nan 0.000 0.436 84 V N 0.425 120.336 119.914 -0.006 0.000 2.427 84 V HA -0.180 3.940 4.120 0.000 0.000 0.248 84 V C 2.369 178.458 176.094 -0.008 0.000 1.051 84 V CA 1.418 63.709 62.300 -0.014 0.000 1.048 84 V CB -0.352 31.473 31.823 0.004 0.000 0.666 84 V HN 0.123 nan 8.190 nan 0.000 0.456 85 V N 0.099 120.034 119.914 0.035 0.000 2.287 85 V HA -0.279 3.841 4.120 0.000 0.000 0.248 85 V C 2.434 178.542 176.094 0.023 0.000 1.053 85 V CA 2.234 64.569 62.300 0.058 0.000 1.027 85 V CB -0.688 31.209 31.823 0.124 0.000 0.646 85 V HN 0.534 nan 8.190 nan 0.000 0.447 86 L N -0.275 120.910 121.223 -0.063 0.000 1.989 86 L HA -0.184 4.156 4.340 0.000 0.000 0.211 86 L C 2.224 179.004 176.870 -0.150 0.000 1.071 86 L CA 2.078 56.779 54.840 -0.231 0.000 0.749 86 L CB -0.779 40.803 42.059 -0.796 0.000 0.890 86 L HN 0.258 nan 8.230 nan 0.000 0.431 87 L N -0.642 120.496 121.223 -0.142 0.000 2.046 87 L HA -0.176 4.164 4.340 0.000 0.000 0.208 87 L C 2.559 179.399 176.870 -0.050 0.000 1.077 87 L CA 2.384 57.169 54.840 -0.091 0.000 0.747 87 L CB -0.863 41.148 42.059 -0.080 0.000 0.896 87 L HN 0.674 nan 8.230 nan 0.000 0.432 88 T N -6.024 108.511 114.554 -0.032 0.000 3.043 88 T HA 0.045 4.396 4.350 0.000 0.000 0.263 88 T C 1.457 176.154 174.700 -0.005 0.000 1.094 88 T CA 1.083 63.174 62.100 -0.014 0.000 1.127 88 T CB -0.029 68.837 68.868 -0.004 0.000 0.905 88 T HN 0.277 nan 8.240 nan 0.000 0.490 89 S N -0.498 115.202 115.700 -0.001 0.000 2.684 89 S HA 0.595 5.065 4.470 0.000 0.000 0.268 89 S C 0.837 175.450 174.600 0.021 0.000 1.075 89 S CA -0.140 58.069 58.200 0.015 0.000 1.184 89 S CB 1.055 64.273 63.200 0.030 0.000 1.129 89 S HN 1.092 nan 8.310 nan 0.000 0.630 93 A N -0.156 122.714 122.820 0.083 0.000 1.902 93 A HA -0.107 4.213 4.320 0.000 0.000 0.217 93 A C 2.056 179.712 177.584 0.120 0.000 1.181 93 A CA 1.940 54.026 52.037 0.083 0.000 0.623 93 A CB -1.020 18.027 19.000 0.080 0.000 0.818 93 A HN 0.239 nan 8.150 nan 0.000 0.443 94 F N 2.019 121.970 119.950 0.001 0.000 2.075 94 F HA -0.185 4.342 4.527 0.000 0.000 0.297 94 F C 2.744 178.544 175.800 0.000 0.000 1.113 94 F CA 2.502 60.502 58.000 0.000 0.000 1.218 94 F CB -0.854 38.146 39.000 0.000 0.000 0.984 94 F HN 0.336 nan 8.300 nan 0.000 0.472 95 T N -1.745 112.763 114.554 -0.076 0.000 2.821 95 T HA -0.194 4.157 4.350 0.000 0.000 0.267 95 T C 2.115 176.724 174.700 -0.153 0.000 1.046 95 T CA 1.449 63.432 62.100 -0.195 0.000 1.139 95 T CB -0.613 68.235 68.868 -0.034 0.000 0.871 95 T HN 0.393 nan 8.240 nan 0.000 0.454 96 K N 1.841 122.196 120.400 -0.075 0.000 2.026 96 K HA 0.120 4.440 4.320 0.000 0.000 0.208 96 K C 1.408 177.959 176.600 -0.081 0.000 1.048 96 K CA 0.939 57.192 56.287 -0.056 0.000 0.929 96 K CB -0.583 31.906 32.500 -0.019 0.000 0.713 96 K HN 0.509 nan 8.250 nan 0.000 0.439 100 I N 2.228 122.760 120.570 -0.064 0.000 2.179 100 I HA -0.269 3.901 4.170 0.000 0.000 0.242 100 I C 2.283 178.373 176.117 -0.044 0.000 1.088 100 I CA 1.122 62.395 61.300 -0.045 0.000 1.357 100 I CB -0.162 37.816 38.000 -0.037 0.000 1.051 100 I HN 0.231 nan 8.210 nan 0.000 0.409 101 L N 0.928 122.117 121.223 -0.056 0.000 2.042 101 L HA -0.240 4.100 4.340 0.000 0.000 0.210 101 L C 2.517 179.361 176.870 -0.043 0.000 1.076 101 L CA 1.927 56.739 54.840 -0.048 0.000 0.749 101 L CB -0.875 41.150 42.059 -0.058 0.000 0.893 101 L HN 0.252 nan 8.230 nan 0.000 0.432 102 E N -0.258 119.911 120.200 -0.051 0.000 2.160 102 E HA -0.206 4.144 4.350 0.000 0.000 0.195 102 E C 1.938 178.519 176.600 -0.031 0.000 0.991 102 E CA 1.321 57.697 56.400 -0.041 0.000 0.810 102 E CB 0.160 29.832 29.700 -0.047 0.000 0.742 102 E HN 0.413 nan 8.360 nan 0.000 0.466 103 K N -0.319 120.063 120.400 -0.030 0.000 2.418 103 K HA 0.154 4.474 4.320 0.000 0.000 0.195 103 K C 1.305 177.893 176.600 -0.019 0.000 1.035 103 K CA 0.050 56.323 56.287 -0.023 0.000 1.003 103 K CB -0.240 32.247 32.500 -0.022 0.000 0.793 103 K HN 0.178 nan 8.250 nan 0.000 0.494 104 L N 0.000 121.210 121.223 -0.021 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 104 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502