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 3hsa_1_D DATA FIRST_RESID 13 DATA SEQUENCE EVDLGXLAAE LSPILGDNEE LQLAYXXVRD LFVFTSXRLI LIDXQGVTGX DATA SEQUENCE XVSYHSIPYX AIVHFQVETA GTFDXDAELX LWISGQHEPL VXELXRGTDV DATA SEQUENCE VGIQXTIARY ALG 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.615 176.600 0.025 0.000 1.382 13 E CA 0.000 56.416 56.400 0.026 0.000 0.976 13 E CB 0.000 29.716 29.700 0.027 0.000 0.812 14 V N 1.519 121.441 119.914 0.013 0.000 3.483 14 V HA 0.095 4.215 4.120 -0.000 0.000 0.301 14 V C 0.764 176.852 176.094 -0.010 0.000 1.389 14 V CA 0.455 62.756 62.300 0.001 0.000 1.101 14 V CB 0.538 32.353 31.823 -0.013 0.000 0.971 14 V HN 0.851 nan 8.190 nan 0.000 0.434 15 D N 0.873 121.270 120.400 -0.003 0.000 2.389 15 D HA 0.004 4.644 4.640 -0.000 0.000 0.263 15 D C 1.201 177.498 176.300 -0.004 0.000 1.255 15 D CA 0.244 54.241 54.000 -0.005 0.000 0.914 15 D CB 1.097 41.896 40.800 -0.001 0.000 1.116 15 D HN 0.238 nan 8.370 nan 0.000 0.502 16 L N 3.493 124.712 121.223 -0.007 0.000 2.131 16 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 16 L C 1.808 178.675 176.870 -0.004 0.000 1.092 16 L CA 0.817 55.654 54.840 -0.004 0.000 0.759 16 L CB -0.487 41.572 42.059 -0.000 0.000 0.903 16 L HN 0.406 nan 8.230 nan 0.000 0.435 20 A N 0.818 123.622 122.820 -0.028 0.000 1.877 20 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 20 A C 2.318 179.885 177.584 -0.029 0.000 1.186 20 A CA 2.297 54.316 52.037 -0.031 0.000 0.620 20 A CB -0.567 18.422 19.000 -0.017 0.000 0.822 20 A HN 0.412 nan 8.150 nan 0.000 0.443 21 A N -0.371 122.439 122.820 -0.016 0.000 1.908 21 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 21 A C 2.069 179.647 177.584 -0.010 0.000 1.181 21 A CA 1.975 54.006 52.037 -0.009 0.000 0.627 21 A CB -0.578 18.422 19.000 -0.001 0.000 0.818 21 A HN 0.699 nan 8.150 nan 0.000 0.445 22 E N -0.381 119.812 120.200 -0.011 0.000 2.072 22 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 22 E C 1.737 178.310 176.600 -0.045 0.000 0.985 22 E CA 1.029 57.429 56.400 -0.000 0.000 0.801 22 E CB -0.143 29.569 29.700 0.020 0.000 0.750 22 E HN 0.621 nan 8.360 nan 0.000 0.452 23 L N 0.381 121.539 121.223 -0.108 0.000 2.509 23 L HA 0.026 4.366 4.340 -0.000 0.000 0.222 23 L C 2.508 179.308 176.870 -0.116 0.000 1.123 23 L CA 0.237 54.962 54.840 -0.190 0.000 0.856 23 L CB -0.138 41.775 42.059 -0.242 0.000 0.985 23 L HN 0.144 nan 8.230 nan 0.000 0.456 24 S N 1.582 117.242 115.700 -0.066 0.000 2.378 24 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 24 S C -0.212 174.366 174.600 -0.035 0.000 1.052 24 S CA 2.053 60.228 58.200 -0.042 0.000 1.084 24 S CB -0.922 62.264 63.200 -0.024 0.000 0.950 24 S HN 0.228 nan 8.310 nan 0.000 0.440 25 P HA 0.006 nan 4.420 nan 0.000 0.221 25 P C 1.223 178.513 177.300 -0.016 0.000 1.145 25 P CA 1.089 64.182 63.100 -0.011 0.000 0.795 25 P CB -0.280 31.424 31.700 0.006 0.000 0.775 26 I N -6.262 114.286 120.570 -0.036 0.000 4.018 26 I HA 0.190 4.360 4.170 -0.000 0.000 0.337 26 I C 0.429 176.510 176.117 -0.060 0.000 1.327 26 I CA -0.084 61.193 61.300 -0.038 0.000 1.100 26 I CB -0.320 37.661 38.000 -0.032 0.000 1.025 26 I HN -0.283 nan 8.210 nan 0.000 0.396 27 L N 2.178 123.363 121.223 -0.064 0.000 2.395 27 L HA 0.512 4.851 4.340 -0.000 0.000 0.269 27 L C 1.250 178.097 176.870 -0.038 0.000 1.133 27 L CA -0.379 54.425 54.840 -0.061 0.000 0.812 27 L CB 0.651 42.675 42.059 -0.058 0.000 1.125 27 L HN 0.304 nan 8.230 nan 0.000 0.452 28 G N 0.536 109.315 108.800 -0.034 0.000 2.684 28 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.255 28 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.255 28 G C 0.458 175.351 174.900 -0.012 0.000 1.219 28 G CA -0.360 44.728 45.100 -0.020 0.000 0.901 28 G HN 0.773 nan 8.290 nan 0.000 0.548 29 D N -0.203 120.194 120.400 -0.005 0.000 2.144 29 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 29 D C 0.734 177.035 176.300 0.003 0.000 0.978 29 D CA 1.012 55.012 54.000 -0.001 0.000 0.833 29 D CB 0.200 41.001 40.800 0.001 0.000 0.961 29 D HN 0.344 nan 8.370 nan 0.000 0.470 30 N N 1.063 119.767 118.700 0.007 0.000 2.541 30 N HA 0.049 4.789 4.740 -0.000 0.000 0.297 30 N C -0.636 174.886 175.510 0.019 0.000 1.503 30 N CA -0.025 53.033 53.050 0.013 0.000 0.919 30 N CB 1.536 40.033 38.487 0.017 0.000 1.305 30 N HN 0.277 nan 8.380 nan 0.000 0.501 31 E N 1.305 121.511 120.200 0.011 0.000 2.175 31 E HA 0.225 4.575 4.350 -0.000 0.000 0.278 31 E C -0.920 175.689 176.600 0.015 0.000 0.969 31 E CA -0.276 56.133 56.400 0.014 0.000 0.796 31 E CB 1.140 30.835 29.700 -0.007 0.000 1.104 31 E HN 0.120 nan 8.360 nan 0.000 0.395 32 E N 3.054 123.276 120.200 0.035 0.000 2.238 32 E HA 0.272 4.622 4.350 -0.000 0.000 0.267 32 E C -1.061 175.567 176.600 0.046 0.000 0.887 32 E CA -1.053 55.369 56.400 0.036 0.000 0.769 32 E CB 1.622 31.351 29.700 0.048 0.000 1.187 32 E HN 0.347 nan 8.360 nan 0.000 0.416 33 L N 2.543 123.784 121.223 0.031 0.000 2.367 33 L HA 0.074 4.414 4.340 -0.000 0.000 0.275 33 L C 1.003 177.917 176.870 0.074 0.000 1.129 33 L CA 1.006 55.871 54.840 0.040 0.000 0.839 33 L CB 0.474 42.541 42.059 0.014 0.000 1.133 33 L HN 0.663 nan 8.230 nan 0.000 0.453 34 Q N 2.679 122.553 119.800 0.122 0.000 2.532 34 Q HA 0.445 4.785 4.340 -0.000 0.000 0.247 34 Q C -0.705 175.377 176.000 0.136 0.000 0.872 34 Q CA 0.163 56.055 55.803 0.150 0.000 0.963 34 Q CB 0.890 29.776 28.738 0.247 0.000 1.159 34 Q HN 0.458 nan 8.270 nan 0.000 0.598 35 L N -0.464 120.871 121.223 0.187 0.000 2.465 35 L HA 0.824 5.164 4.340 -0.000 0.000 0.257 35 L C -1.645 175.331 176.870 0.177 0.000 0.988 35 L CA -1.088 53.825 54.840 0.123 0.000 0.827 35 L CB 2.391 44.541 42.059 0.151 0.000 1.397 35 L HN -0.054 nan 8.230 nan 0.000 0.410 36 A N 1.141 123.950 122.820 -0.019 0.000 2.488 36 A HA 0.855 5.175 4.320 -0.000 0.000 0.298 36 A C -1.966 175.543 177.584 -0.125 0.000 1.044 36 A CA -0.334 51.745 52.037 0.070 0.000 0.693 36 A CB 1.177 20.203 19.000 0.043 0.000 1.272 36 A HN 0.534 nan 8.150 nan 0.000 0.402 41 R N 1.418 121.940 120.500 0.037 0.000 2.487 41 R HA 0.349 4.689 4.340 -0.000 0.000 0.272 41 R C -0.101 176.238 176.300 0.065 0.000 0.928 41 R CA 0.606 56.732 56.100 0.043 0.000 1.077 41 R CB 0.414 30.733 30.300 0.033 0.000 1.265 41 R HN 0.580 nan 8.270 nan 0.000 0.537 42 D N 0.627 121.088 120.400 0.100 0.000 2.636 42 D HA 0.348 4.988 4.640 -0.000 0.000 0.275 42 D C -0.791 175.617 176.300 0.181 0.000 1.130 42 D CA -0.825 53.256 54.000 0.134 0.000 1.031 42 D CB 1.073 41.962 40.800 0.150 0.000 1.451 42 D HN 0.007 nan 8.370 nan 0.000 0.505 43 L N -0.211 121.127 121.223 0.190 0.000 2.322 43 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 43 L C -0.874 176.175 176.870 0.298 0.000 1.014 43 L CA -0.930 54.043 54.840 0.221 0.000 0.815 43 L CB 1.242 43.381 42.059 0.134 0.000 1.247 43 L HN 0.211 nan 8.230 nan 0.000 0.421 44 F N 2.996 122.969 119.950 0.039 0.000 2.350 44 F HA 0.361 4.888 4.527 -0.000 0.000 0.365 44 F C 0.076 175.857 175.800 -0.031 0.000 1.122 44 F CA -0.691 57.272 58.000 -0.061 0.000 1.139 44 F CB 1.341 40.346 39.000 0.007 0.000 1.220 44 F HN -0.018 nan 8.300 nan 0.000 0.499 45 V N 5.404 125.266 119.914 -0.085 0.000 2.347 45 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 45 V C -0.389 175.571 176.094 -0.223 0.000 1.021 45 V CA -0.861 61.412 62.300 -0.045 0.000 0.847 45 V CB 0.812 32.595 31.823 -0.067 0.000 0.990 45 V HN 0.347 nan 8.190 nan 0.000 0.444 46 F N 3.621 123.586 119.950 0.025 0.000 2.371 46 F HA 0.484 5.011 4.527 -0.000 0.000 0.363 46 F C 1.065 176.828 175.800 -0.062 0.000 1.122 46 F CA -0.265 57.691 58.000 -0.073 0.000 1.129 46 F CB 1.472 40.378 39.000 -0.156 0.000 1.173 46 F HN 0.593 nan 8.300 nan 0.000 0.489 47 T N -0.252 114.323 114.554 0.035 0.000 2.897 47 T HA 0.559 4.909 4.350 -0.000 0.000 0.278 47 T C 0.556 175.368 174.700 0.186 0.000 0.981 47 T CA -0.694 61.445 62.100 0.065 0.000 0.973 47 T CB 1.173 70.028 68.868 -0.021 0.000 1.092 47 T HN 0.547 nan 8.240 nan 0.000 0.543 51 L N 2.189 122.851 121.223 -0.936 0.000 2.290 51 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 51 L C -0.963 175.556 176.870 -0.585 0.000 1.078 51 L CA -0.201 54.199 54.840 -0.734 0.000 0.815 51 L CB 0.914 42.543 42.059 -0.717 0.000 1.162 51 L HN 0.634 nan 8.230 nan 0.000 0.435 52 I N 6.256 126.529 120.570 -0.495 0.000 2.382 52 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 52 I C -0.967 174.939 176.117 -0.353 0.000 1.002 52 I CA -0.815 60.273 61.300 -0.352 0.000 1.135 52 I CB 1.515 39.358 38.000 -0.263 0.000 1.288 52 I HN 0.397 nan 8.210 nan 0.000 0.448 53 L N 7.848 128.867 121.223 -0.340 0.000 2.281 53 L HA 0.423 4.763 4.340 -0.000 0.000 0.285 53 L C -0.074 176.785 176.870 -0.017 0.000 1.074 53 L CA 0.061 54.741 54.840 -0.267 0.000 0.817 53 L CB 0.659 42.515 42.059 -0.340 0.000 1.168 53 L HN 0.394 nan 8.230 nan 0.000 0.434 54 I N 3.209 123.807 120.570 0.047 0.000 2.362 54 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 54 I C -0.265 175.912 176.117 0.100 0.000 0.994 54 I CA -0.449 60.945 61.300 0.156 0.000 1.158 54 I CB 1.647 39.763 38.000 0.194 0.000 1.315 54 I HN 0.502 nan 8.210 nan 0.000 0.451 58 G N -0.742 108.053 108.800 -0.008 0.000 2.756 58 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.678 58 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.678 58 G C 0.357 175.255 174.900 -0.004 0.000 1.349 58 G CA -0.332 44.764 45.100 -0.007 0.000 0.847 58 G HN 0.494 nan 8.290 nan 0.000 0.548 59 V N 0.712 120.624 119.914 -0.003 0.000 2.427 59 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 59 V C 3.029 179.122 176.094 -0.002 0.000 1.051 59 V CA 3.208 65.507 62.300 -0.001 0.000 1.048 59 V CB -0.809 31.014 31.823 -0.001 0.000 0.666 59 V HN 1.418 nan 8.190 nan 0.000 0.456 60 T N -2.584 111.968 114.554 -0.005 0.000 3.081 60 T HA 0.388 4.738 4.350 -0.000 0.000 0.255 60 T C 1.197 175.893 174.700 -0.006 0.000 1.113 60 T CA 0.610 62.707 62.100 -0.005 0.000 1.082 60 T CB 0.042 68.906 68.868 -0.007 0.000 0.939 60 T HN 1.025 nan 8.240 nan 0.000 0.506 65 S N 3.272 118.822 115.700 -0.250 0.000 2.513 65 S HA 0.888 5.358 4.470 -0.000 0.000 0.299 65 S C -1.559 172.939 174.600 -0.170 0.000 1.087 65 S CA -0.733 57.328 58.200 -0.231 0.000 1.012 65 S CB 1.841 64.975 63.200 -0.111 0.000 1.044 65 S HN 0.559 nan 8.310 nan 0.000 0.485 66 Y N 1.391 121.672 120.300 -0.031 0.000 2.345 66 Y HA 0.397 4.947 4.550 -0.000 0.000 0.331 66 Y C 0.243 176.143 175.900 -0.001 0.000 0.959 66 Y CA -1.115 56.968 58.100 -0.029 0.000 1.204 66 Y CB 0.787 39.224 38.460 -0.038 0.000 1.135 66 Y HN 0.907 nan 8.280 nan 0.000 0.477 67 H N 2.070 121.150 119.070 0.017 0.000 2.581 67 H HA 0.503 5.059 4.556 -0.000 0.000 0.308 67 H C -0.625 174.622 175.328 -0.134 0.000 1.040 67 H CA -0.441 55.566 56.048 -0.069 0.000 1.231 67 H CB 0.753 30.451 29.762 -0.108 0.000 1.396 67 H HN 0.586 nan 8.280 nan 0.000 0.467 68 S N 6.345 122.112 115.700 0.112 0.000 2.452 68 S HA 0.301 4.771 4.470 -0.000 0.000 0.284 68 S C -0.043 174.464 174.600 -0.156 0.000 1.171 68 S CA -0.586 57.558 58.200 -0.095 0.000 1.064 68 S CB 0.383 63.543 63.200 -0.068 0.000 0.967 68 S HN 0.532 nan 8.310 nan 0.000 0.484 69 I N 5.095 125.466 120.570 -0.331 0.000 2.464 69 I HA 0.294 4.464 4.170 -0.000 0.000 0.277 69 I C -2.534 173.363 176.117 -0.366 0.000 1.040 69 I CA -2.463 58.642 61.300 -0.326 0.000 1.153 69 I CB 1.564 39.310 38.000 -0.422 0.000 1.274 69 I HN 0.288 nan 8.210 nan 0.000 0.469 70 P HA -0.021 nan 4.420 nan 0.000 0.265 70 P C -0.592 176.594 177.300 -0.190 0.000 1.187 70 P CA 0.264 63.212 63.100 -0.254 0.000 0.766 70 P CB 0.292 31.932 31.700 -0.099 0.000 0.820 74 I N 1.864 122.524 120.570 0.151 0.000 2.406 74 I HA 0.123 4.293 4.170 -0.000 0.000 0.293 74 I C 1.388 177.661 176.117 0.259 0.000 1.101 74 I CA -0.090 61.333 61.300 0.205 0.000 1.334 74 I CB 1.327 39.461 38.000 0.224 0.000 1.421 74 I HN 0.060 nan 8.210 nan 0.000 0.513 75 V N 5.929 126.017 119.914 0.290 0.000 2.374 75 V HA -0.030 4.090 4.120 -0.000 0.000 0.241 75 V C 0.371 176.695 176.094 0.384 0.000 1.034 75 V CA 0.994 63.474 62.300 0.300 0.000 1.037 75 V CB -0.549 31.465 31.823 0.318 0.000 0.682 75 V HN 0.968 nan 8.190 nan 0.000 0.463 76 H N -1.622 117.615 119.070 0.279 0.000 3.014 76 H HA 0.633 5.189 4.556 -0.000 0.000 0.337 76 H C -1.228 174.424 175.328 0.541 0.000 1.320 76 H CA -1.232 54.946 56.048 0.216 0.000 1.128 76 H CB 1.538 31.268 29.762 -0.054 0.000 1.862 76 H HN 0.102 nan 8.280 nan 0.000 0.536 77 F N -1.033 119.083 119.950 0.277 0.000 2.668 77 F HA 0.583 5.110 4.527 -0.000 0.000 0.309 77 F C -1.602 174.360 175.800 0.269 0.000 1.117 77 F CA -0.923 57.235 58.000 0.264 0.000 0.951 77 F CB 2.287 41.378 39.000 0.151 0.000 1.323 77 F HN 0.830 nan 8.300 nan 0.000 0.451 78 Q N 1.879 121.917 119.800 0.396 0.000 2.315 78 Q HA 0.722 5.062 4.340 -0.000 0.000 0.273 78 Q C -2.394 173.715 176.000 0.183 0.000 1.053 78 Q CA -0.879 55.077 55.803 0.255 0.000 0.817 78 Q CB 3.188 32.135 28.738 0.349 0.000 1.326 78 Q HN 0.806 nan 8.270 nan 0.000 0.423 79 V N 3.237 123.231 119.914 0.134 0.000 2.487 79 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 79 V C -0.767 175.356 176.094 0.048 0.000 1.028 79 V CA -0.606 61.741 62.300 0.079 0.000 0.860 79 V CB 1.823 33.691 31.823 0.076 0.000 0.991 79 V HN 0.777 nan 8.190 nan 0.000 0.427 80 E N 2.084 122.300 120.200 0.025 0.000 2.199 80 E HA 0.487 4.837 4.350 -0.000 0.000 0.269 80 E C -0.232 176.363 176.600 -0.009 0.000 0.899 80 E CA -0.616 55.791 56.400 0.012 0.000 0.772 80 E CB 2.296 32.004 29.700 0.013 0.000 1.155 80 E HN 0.822 nan 8.360 nan 0.000 0.408 81 T N -0.976 113.568 114.554 -0.018 0.000 2.813 81 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 81 T C 1.253 175.922 174.700 -0.053 0.000 1.036 81 T CA -0.070 62.007 62.100 -0.038 0.000 1.044 81 T CB 1.346 70.187 68.868 -0.045 0.000 0.993 81 T HN 0.501 nan 8.240 nan 0.000 0.535 82 A N 1.289 124.062 122.820 -0.079 0.000 1.865 82 A HA 0.326 4.645 4.320 -0.000 0.000 0.217 82 A C 2.277 179.799 177.584 -0.103 0.000 1.191 82 A CA 2.201 54.180 52.037 -0.095 0.000 0.623 82 A CB -1.722 17.195 19.000 -0.139 0.000 0.826 82 A HN 2.216 nan 8.150 nan 0.000 0.444 83 G N -2.139 106.580 108.800 -0.135 0.000 3.206 83 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 83 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 83 G C 0.771 175.571 174.900 -0.167 0.000 1.350 83 G CA 1.159 46.189 45.100 -0.117 0.000 0.836 83 G HN 1.849 nan 8.290 nan 0.000 0.548 84 T N -2.006 112.449 114.554 -0.165 0.000 2.930 84 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 84 T C 0.733 175.299 174.700 -0.222 0.000 1.052 84 T CA -0.027 61.979 62.100 -0.156 0.000 1.017 84 T CB 1.676 70.534 68.868 -0.016 0.000 1.137 84 T HN 0.260 nan 8.240 nan 0.000 0.511 85 F N 1.108 121.059 119.950 0.002 0.000 2.502 85 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 85 F C 1.433 177.234 175.800 0.001 0.000 1.111 85 F CA 0.215 58.215 58.000 0.001 0.000 1.445 85 F CB -0.191 38.809 39.000 0.001 0.000 1.081 85 F HN 0.657 nan 8.300 nan 0.000 0.558 89 A N 0.537 123.330 122.820 -0.044 0.000 2.466 89 A HA 0.412 4.732 4.320 -0.000 0.000 0.238 89 A C 0.106 177.665 177.584 -0.041 0.000 1.074 89 A CA 0.425 52.436 52.037 -0.042 0.000 0.774 89 A CB 0.435 19.410 19.000 -0.041 0.000 1.015 89 A HN 0.479 nan 8.150 nan 0.000 0.498 90 E N 0.280 120.458 120.200 -0.036 0.000 2.292 90 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 90 E C -1.396 175.180 176.600 -0.039 0.000 0.881 90 E CA -0.665 55.709 56.400 -0.043 0.000 0.754 90 E CB 1.468 31.145 29.700 -0.038 0.000 1.201 90 E HN 0.616 nan 8.360 nan 0.000 0.425 94 W N 6.901 128.137 121.300 -0.107 0.000 2.390 94 W HA 0.681 5.341 4.660 -0.000 0.000 0.312 94 W C 0.031 176.553 176.519 0.005 0.000 1.123 94 W CA -0.644 56.632 57.345 -0.115 0.000 1.202 94 W CB 1.744 31.019 29.460 -0.309 0.000 1.251 94 W HN 0.535 nan 8.180 nan 0.000 0.511 95 I N -0.021 120.685 120.570 0.226 0.000 2.646 95 I HA 0.478 4.648 4.170 -0.000 0.000 0.299 95 I C 0.142 176.362 176.117 0.172 0.000 1.036 95 I CA -0.753 60.642 61.300 0.159 0.000 1.074 95 I CB 1.864 39.898 38.000 0.056 0.000 1.258 95 I HN 0.053 nan 8.210 nan 0.000 0.430 96 S N 3.161 118.947 115.700 0.144 0.000 2.568 96 S HA 0.398 4.868 4.470 -0.000 0.000 0.282 96 S C 1.250 175.918 174.600 0.114 0.000 1.338 96 S CA 1.078 59.356 58.200 0.130 0.000 1.045 96 S CB 0.248 63.510 63.200 0.103 0.000 0.873 96 S HN 1.593 nan 8.310 nan 0.000 0.516 97 G N 2.375 111.243 108.800 0.112 0.000 2.168 97 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 97 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 97 G C -0.068 174.898 174.900 0.110 0.000 0.977 97 G CA 0.763 45.921 45.100 0.097 0.000 0.659 97 G HN 0.871 nan 8.290 nan 0.000 0.533 98 Q N -1.088 118.797 119.800 0.141 0.000 2.274 98 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 98 Q C 0.773 176.898 176.000 0.207 0.000 1.015 98 Q CA -0.672 55.221 55.803 0.150 0.000 0.775 98 Q CB 1.156 29.971 28.738 0.128 0.000 1.256 98 Q HN 0.367 nan 8.270 nan 0.000 0.442 99 H N 2.393 121.531 119.070 0.113 0.000 2.363 99 H HA 0.106 4.662 4.556 0.000 0.000 0.301 99 H C -0.264 175.178 175.328 0.190 0.000 1.074 99 H CA 1.314 57.449 56.048 0.145 0.000 1.354 99 H CB 0.749 30.573 29.762 0.103 0.000 1.397 99 H HN 0.480 nan 8.280 nan 0.000 0.516 100 E N 2.406 122.645 120.200 0.065 0.000 2.313 100 E HA 0.151 4.501 4.350 -0.000 0.000 0.276 100 E C -2.221 174.313 176.600 -0.110 0.000 1.031 100 E CA -2.264 54.118 56.400 -0.030 0.000 0.857 100 E CB 0.713 30.418 29.700 0.009 0.000 1.040 100 E HN 0.401 nan 8.360 nan 0.000 0.408 101 P HA 0.103 nan 4.420 nan 0.000 0.272 101 P C -0.071 177.001 177.300 -0.381 0.000 1.223 101 P CA -0.201 62.469 63.100 -0.717 0.000 0.784 101 P CB 0.735 31.538 31.700 -1.495 0.000 0.923 102 L N 1.750 122.791 121.223 -0.303 0.000 2.410 102 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 102 L C 0.716 177.471 176.870 -0.192 0.000 1.152 102 L CA -0.200 54.545 54.840 -0.159 0.000 0.855 102 L CB 0.458 42.467 42.059 -0.083 0.000 1.129 102 L HN 0.168 nan 8.230 nan 0.000 0.463 109 G N 0.576 109.387 108.800 0.018 0.000 2.284 109 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.247 109 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.247 109 G C 0.339 175.252 174.900 0.020 0.000 1.012 109 G CA 0.585 45.697 45.100 0.020 0.000 0.618 109 G HN 0.834 nan 8.290 nan 0.000 0.521 110 T N -1.661 112.905 114.554 0.019 0.000 2.770 110 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 110 T C 0.080 174.802 174.700 0.037 0.000 0.981 110 T CA 0.395 62.513 62.100 0.030 0.000 0.955 110 T CB 1.571 70.453 68.868 0.024 0.000 1.060 110 T HN 0.023 nan 8.240 nan 0.000 0.531 111 D N 0.504 120.947 120.400 0.072 0.000 2.688 111 D HA 0.196 4.836 4.640 -0.000 0.000 0.228 111 D C 1.262 177.581 176.300 0.031 0.000 1.116 111 D CA -0.313 53.740 54.000 0.089 0.000 1.023 111 D CB -0.668 40.251 40.800 0.199 0.000 1.100 111 D HN 0.365 nan 8.370 nan 0.000 0.487 112 V N 1.681 121.592 119.914 -0.004 0.000 2.343 112 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 112 V C 2.375 178.439 176.094 -0.050 0.000 1.051 112 V CA 1.127 63.402 62.300 -0.042 0.000 1.036 112 V CB -0.109 31.697 31.823 -0.029 0.000 0.654 112 V HN 0.357 nan 8.190 nan 0.000 0.451 113 V N 0.480 120.380 119.914 -0.023 0.000 2.407 113 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 113 V C 2.612 178.687 176.094 -0.031 0.000 1.041 113 V CA 1.826 64.114 62.300 -0.020 0.000 1.040 113 V CB -1.121 30.699 31.823 -0.004 0.000 0.671 113 V HN 0.591 nan 8.190 nan 0.000 0.455 114 G N -0.126 108.670 108.800 -0.006 0.000 2.446 114 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 114 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 114 G C 1.665 176.511 174.900 -0.090 0.000 1.168 114 G CA 1.200 46.312 45.100 0.021 0.000 0.771 114 G HN 0.488 nan 8.290 nan 0.000 0.551 115 I N 0.314 120.719 120.570 -0.275 0.000 2.361 115 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 115 I C 1.746 177.655 176.117 -0.346 0.000 1.133 115 I CA 0.496 61.415 61.300 -0.634 0.000 1.413 115 I CB -0.072 37.447 38.000 -0.801 0.000 1.073 115 I HN 0.263 nan 8.210 nan 0.000 0.424 119 I N 2.520 122.933 120.570 -0.262 0.000 2.194 119 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 119 I C 2.891 178.901 176.117 -0.179 0.000 1.093 119 I CA 1.813 62.993 61.300 -0.199 0.000 1.355 119 I CB -0.331 37.408 38.000 -0.436 0.000 1.046 119 I HN 0.392 nan 8.210 nan 0.000 0.413 120 A N 0.763 123.514 122.820 -0.115 0.000 1.877 120 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 120 A C 2.408 179.983 177.584 -0.015 0.000 1.186 120 A CA 1.526 53.599 52.037 0.060 0.000 0.620 120 A CB -0.589 18.487 19.000 0.127 0.000 0.822 120 A HN 0.307 nan 8.150 nan 0.000 0.443 121 R N -1.854 118.577 120.500 -0.115 0.000 2.083 121 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 121 R C 2.041 178.178 176.300 -0.271 0.000 1.137 121 R CA 2.070 58.035 56.100 -0.225 0.000 0.951 121 R CB -0.542 29.527 30.300 -0.385 0.000 0.851 121 R HN 0.676 nan 8.270 nan 0.000 0.434 122 Y N -0.299 119.846 120.300 -0.259 0.000 2.286 122 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 122 Y C 2.388 178.124 175.900 -0.273 0.000 1.124 122 Y CA 1.051 58.884 58.100 -0.445 0.000 1.178 122 Y CB -0.170 37.739 38.460 -0.917 0.000 1.010 122 Y HN 0.127 nan 8.280 nan 0.000 0.536 123 A N -0.678 122.178 122.820 0.060 0.000 1.975 123 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 123 A C 1.924 179.599 177.584 0.152 0.000 1.170 123 A CA 1.029 53.163 52.037 0.161 0.000 0.656 123 A CB -0.631 18.491 19.000 0.204 0.000 0.821 123 A HN 0.429 nan 8.150 nan 0.000 0.449 124 L N -1.505 119.785 121.223 0.112 0.000 2.463 124 L HA 0.346 4.686 4.340 -0.000 0.000 0.219 124 L C 1.375 178.273 176.870 0.045 0.000 1.088 124 L CA 0.388 55.286 54.840 0.097 0.000 0.849 124 L CB -0.585 41.535 42.059 0.102 0.000 1.012 124 L HN 0.562 nan 8.230 nan 0.000 0.468 125 G N 0.000 108.802 108.800 0.003 0.000 5.446 125 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 125 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 125 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925