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 1jbm_1_E DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRGK 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 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.092 176.094 -0.004 0.000 0.000 9 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 9 V CB 0.000 31.816 31.823 -0.012 0.000 0.000 10 N N 1.984 120.684 118.700 -0.000 0.000 2.412 10 N HA 0.067 4.807 4.740 0.001 0.000 0.254 10 N C 1.312 176.820 175.510 -0.002 0.000 1.232 10 N CA 0.858 53.909 53.050 0.000 0.000 0.880 10 N CB 1.841 40.331 38.487 0.004 0.000 1.076 10 N HN 1.503 nan 8.380 nan 0.000 0.458 11 V N 1.537 121.449 119.914 -0.002 0.000 3.026 11 V HA -0.137 3.983 4.120 0.001 0.000 0.265 11 V C 1.296 177.388 176.094 -0.003 0.000 1.121 11 V CA 1.417 63.715 62.300 -0.004 0.000 1.142 11 V CB -0.521 31.300 31.823 -0.003 0.000 0.730 11 V HN 0.668 nan 8.190 nan 0.000 0.503 12 Q N 0.138 119.937 119.800 -0.001 0.000 2.171 12 Q HA 0.364 4.704 4.340 0.001 0.000 0.218 12 Q C 0.221 176.221 176.000 0.000 0.000 0.822 12 Q CA -0.106 55.697 55.803 -0.001 0.000 0.987 12 Q CB 0.725 29.463 28.738 0.001 0.000 1.144 12 Q HN 0.609 nan 8.270 nan 0.000 0.494 13 R N 1.549 122.049 120.500 -0.000 0.000 2.629 13 R HA 0.186 4.526 4.340 0.001 0.000 0.277 13 R C -2.052 174.245 176.300 -0.006 0.000 1.637 13 R CA -1.291 54.810 56.100 0.002 0.000 1.663 13 R CB 0.896 31.201 30.300 0.009 0.000 1.228 13 R HN 0.007 nan 8.270 nan 0.000 0.632 14 P HA -0.172 nan 4.420 nan 0.000 0.218 14 P C 1.119 178.392 177.300 -0.046 0.000 1.148 14 P CA 0.999 64.085 63.100 -0.024 0.000 0.822 14 P CB 0.324 32.012 31.700 -0.019 0.000 0.784 15 L N -0.201 120.997 121.223 -0.041 0.000 2.549 15 L HA -0.088 4.252 4.340 0.001 0.000 0.229 15 L C 1.640 178.447 176.870 -0.105 0.000 1.158 15 L CA 1.401 56.188 54.840 -0.088 0.000 0.842 15 L CB -1.227 40.825 42.059 -0.012 0.000 0.952 15 L HN -0.016 nan 8.230 nan 0.000 0.452 16 D N 0.740 121.120 120.400 -0.033 0.000 2.263 16 D HA -0.114 4.526 4.640 0.001 0.000 0.208 16 D C 2.210 178.477 176.300 -0.056 0.000 0.971 16 D CA 1.145 55.142 54.000 -0.005 0.000 0.867 16 D CB 0.260 41.064 40.800 0.008 0.000 0.929 16 D HN 0.257 nan 8.370 nan 0.000 0.492 17 A N 0.206 122.972 122.820 -0.089 0.000 2.019 17 A HA -0.101 4.220 4.320 0.001 0.000 0.219 17 A C 2.261 179.743 177.584 -0.171 0.000 1.164 17 A CA 0.719 52.697 52.037 -0.098 0.000 0.644 17 A CB -0.490 18.462 19.000 -0.081 0.000 0.805 17 A HN 0.223 nan 8.150 nan 0.000 0.449 18 L N -1.043 119.971 121.223 -0.348 0.000 2.044 18 L HA -0.065 4.275 4.340 0.001 0.000 0.205 18 L C 2.894 179.529 176.870 -0.392 0.000 1.075 18 L CA 1.024 55.480 54.840 -0.641 0.000 0.747 18 L CB -0.992 40.114 42.059 -1.589 0.000 0.903 18 L HN 0.470 nan 8.230 nan 0.000 0.435 19 G N 0.409 109.109 108.800 -0.166 0.000 2.513 19 G HA2 -0.308 3.652 3.960 0.001 0.000 0.219 19 G HA3 -0.308 3.652 3.960 0.001 0.000 0.219 19 G C 1.271 176.230 174.900 0.098 0.000 1.160 19 G CA 0.988 46.221 45.100 0.221 0.000 0.767 19 G HN 0.352 nan 8.290 nan 0.000 0.571 20 N N 0.636 119.349 118.700 0.021 0.000 2.520 20 N HA -0.015 4.725 4.740 0.001 0.000 0.185 20 N C 1.698 177.215 175.510 0.012 0.000 1.068 20 N CA 0.789 53.848 53.050 0.016 0.000 0.911 20 N CB 0.096 38.582 38.487 -0.003 0.000 0.961 20 N HN 0.230 nan 8.380 nan 0.000 0.446 21 S N -0.052 115.648 115.700 -0.000 0.000 2.554 21 S HA 0.260 4.730 4.470 0.001 0.000 0.226 21 S C 0.641 175.268 174.600 0.045 0.000 0.980 21 S CA -0.401 57.803 58.200 0.006 0.000 0.939 21 S CB 0.598 63.781 63.200 -0.029 0.000 0.832 21 S HN 0.187 nan 8.310 nan 0.000 0.486 22 L N 2.746 124.022 121.223 0.089 0.000 2.490 22 L HA 0.097 4.437 4.340 0.001 0.000 0.274 22 L C 0.609 177.521 176.870 0.070 0.000 1.201 22 L CA -0.020 54.890 54.840 0.117 0.000 0.869 22 L CB 0.031 42.180 42.059 0.149 0.000 1.123 22 L HN 0.267 nan 8.230 nan 0.000 0.484 23 N N -0.273 118.465 118.700 0.063 0.000 2.828 23 N HA -0.177 4.563 4.740 0.001 0.000 0.248 23 N C -0.109 175.423 175.510 0.037 0.000 1.044 23 N CA 1.244 54.321 53.050 0.044 0.000 0.851 23 N CB -0.987 37.523 38.487 0.037 0.000 1.136 23 N HN 0.756 nan 8.380 nan 0.000 0.572 24 S N -0.266 115.456 115.700 0.037 0.000 2.621 24 S HA 0.752 5.223 4.470 0.001 0.000 0.302 24 S C -2.782 171.837 174.600 0.032 0.000 1.093 24 S CA -1.220 56.997 58.200 0.030 0.000 1.017 24 S CB 3.360 66.575 63.200 0.024 0.000 1.077 24 S HN -0.052 nan 8.310 nan 0.000 0.517 25 P HA 0.353 nan 4.420 nan 0.000 0.275 25 P C -0.468 176.853 177.300 0.036 0.000 1.228 25 P CA -0.326 62.795 63.100 0.034 0.000 0.786 25 P CB 0.943 32.661 31.700 0.031 0.000 0.927 26 V N 0.066 120.007 119.914 0.045 0.000 3.130 26 V HA 0.636 4.756 4.120 0.001 0.000 0.310 26 V C -0.536 175.599 176.094 0.068 0.000 1.158 26 V CA -1.184 61.147 62.300 0.051 0.000 1.029 26 V CB 2.085 33.933 31.823 0.042 0.000 1.057 26 V HN 0.305 nan 8.190 nan 0.000 0.436 27 I N 2.329 122.951 120.570 0.087 0.000 2.406 27 I HA 0.569 4.739 4.170 0.001 0.000 0.290 27 I C -0.857 175.315 176.117 0.093 0.000 0.999 27 I CA -0.472 60.888 61.300 0.100 0.000 1.124 27 I CB 1.866 39.947 38.000 0.134 0.000 1.289 27 I HN 0.508 nan 8.210 nan 0.000 0.441 28 I N 5.822 126.431 120.570 0.065 0.000 2.406 28 I HA 0.362 4.532 4.170 0.001 0.000 0.290 28 I C -0.370 175.691 176.117 -0.094 0.000 0.999 28 I CA -0.704 60.597 61.300 0.002 0.000 1.124 28 I CB 1.784 39.825 38.000 0.068 0.000 1.289 28 I HN 0.405 nan 8.210 nan 0.000 0.441 29 K N 6.902 127.060 120.400 -0.403 0.000 2.274 29 K HA 0.662 4.982 4.320 0.001 0.000 0.262 29 K C -1.289 175.148 176.600 -0.273 0.000 0.961 29 K CA -0.287 55.715 56.287 -0.474 0.000 0.833 29 K CB 1.020 32.832 32.500 -1.146 0.000 1.102 29 K HN 0.522 nan 8.250 nan 0.000 0.436 30 L N 2.989 124.156 121.223 -0.093 0.000 2.365 30 L HA 0.485 4.825 4.340 0.001 0.000 0.267 30 L C 0.189 177.042 176.870 -0.028 0.000 1.033 30 L CA -1.290 53.535 54.840 -0.024 0.000 0.802 30 L CB 1.328 43.434 42.059 0.079 0.000 1.267 30 L HN 0.550 nan 8.230 nan 0.000 0.457 31 K N 0.517 120.912 120.400 -0.008 0.000 2.448 31 K HA 0.202 4.523 4.320 0.001 0.000 0.278 31 K C 0.806 177.410 176.600 0.006 0.000 1.009 31 K CA 0.884 57.171 56.287 0.001 0.000 0.995 31 K CB 0.314 32.818 32.500 0.007 0.000 0.917 31 K HN 0.903 nan 8.250 nan 0.000 0.481 32 G N 2.567 111.369 108.800 0.004 0.000 2.176 32 G HA2 -0.276 3.684 3.960 0.001 0.000 0.253 32 G HA3 -0.276 3.684 3.960 0.001 0.000 0.253 32 G C -0.010 174.888 174.900 -0.004 0.000 0.979 32 G CA 0.153 45.255 45.100 0.004 0.000 0.641 32 G HN 0.863 nan 8.290 nan 0.000 0.530 33 D N -1.622 118.771 120.400 -0.012 0.000 3.028 33 D HA -0.144 4.496 4.640 0.001 0.000 0.207 33 D C 1.041 177.312 176.300 -0.048 0.000 1.100 33 D CA 1.576 55.559 54.000 -0.028 0.000 0.995 33 D CB -0.657 40.132 40.800 -0.018 0.000 1.108 33 D HN 0.629 nan 8.370 nan 0.000 0.421 34 R N 0.940 121.418 120.500 -0.036 0.000 2.694 34 R HA 0.399 4.739 4.340 0.001 0.000 0.268 34 R C 0.725 176.948 176.300 -0.128 0.000 1.061 34 R CA 0.346 56.389 56.100 -0.094 0.000 1.133 34 R CB 0.471 30.767 30.300 -0.007 0.000 1.020 34 R HN 0.463 nan 8.270 nan 0.000 0.475 35 E N 1.148 121.162 120.200 -0.310 0.000 2.367 35 E HA 0.479 4.829 4.350 0.001 0.000 0.273 35 E C -1.423 174.871 176.600 -0.511 0.000 0.903 35 E CA -0.530 55.736 56.400 -0.224 0.000 0.764 35 E CB 1.180 30.796 29.700 -0.140 0.000 1.252 35 E HN 0.256 nan 8.360 nan 0.000 0.446 36 F N 1.134 121.058 119.950 -0.043 0.000 2.578 36 F HA 0.558 5.085 4.527 0.001 0.000 0.311 36 F C -0.134 175.658 175.800 -0.013 0.000 1.094 36 F CA -0.747 57.239 58.000 -0.023 0.000 0.923 36 F CB 2.204 41.191 39.000 -0.022 0.000 1.230 36 F HN 0.273 nan 8.300 nan 0.000 0.450 37 R N 1.204 121.787 120.500 0.138 0.000 2.561 37 R HA 0.843 5.183 4.340 0.001 0.000 0.297 37 R C -0.475 175.885 176.300 0.099 0.000 0.969 37 R CA -1.065 55.092 56.100 0.095 0.000 0.879 37 R CB 2.304 32.633 30.300 0.048 0.000 1.178 37 R HN 0.920 nan 8.270 nan 0.000 0.445 38 G N 0.630 109.480 108.800 0.083 0.000 2.495 38 G HA2 0.304 4.264 3.960 0.001 0.000 0.294 38 G HA3 0.304 4.264 3.960 0.001 0.000 0.294 38 G C -1.579 173.354 174.900 0.055 0.000 1.397 38 G CA -0.624 44.517 45.100 0.069 0.000 0.790 38 G HN 0.277 nan 8.290 nan 0.000 0.486 39 V N 0.896 120.839 119.914 0.047 0.000 2.461 39 V HA 0.378 4.498 4.120 0.001 0.000 0.275 39 V C 0.360 176.483 176.094 0.048 0.000 1.047 39 V CA -0.494 61.831 62.300 0.043 0.000 0.955 39 V CB 1.131 32.976 31.823 0.036 0.000 0.988 39 V HN 0.690 nan 8.190 nan 0.000 0.471 40 L N 6.968 128.223 121.223 0.053 0.000 2.418 40 L HA 0.322 4.662 4.340 0.001 0.000 0.274 40 L C 0.998 177.917 176.870 0.081 0.000 1.135 40 L CA 0.690 55.573 54.840 0.070 0.000 0.870 40 L CB 0.444 42.547 42.059 0.073 0.000 1.154 40 L HN 0.486 nan 8.230 nan 0.000 0.462 41 K N 2.421 122.868 120.400 0.078 0.000 2.287 41 K HA 0.313 4.634 4.320 0.001 0.000 0.199 41 K C 0.234 176.874 176.600 0.068 0.000 1.061 41 K CA 0.911 57.235 56.287 0.062 0.000 0.976 41 K CB 0.052 32.573 32.500 0.035 0.000 0.898 41 K HN 0.778 nan 8.250 nan 0.000 0.492 42 S N -0.562 115.191 115.700 0.089 0.000 2.611 42 S HA 0.735 5.206 4.470 0.001 0.000 0.268 42 S C -0.955 173.732 174.600 0.145 0.000 1.156 42 S CA -1.082 57.140 58.200 0.037 0.000 0.817 42 S CB 1.370 64.531 63.200 -0.065 0.000 1.122 42 S HN 0.146 nan 8.310 nan 0.000 0.466 43 F N -0.996 118.954 119.950 -0.000 0.000 2.773 43 F HA 0.881 5.408 4.527 0.001 0.000 0.314 43 F C -1.675 174.127 175.800 0.004 0.000 1.160 43 F CA -0.800 57.202 58.000 0.002 0.000 0.920 43 F CB 0.428 39.429 39.000 0.002 0.000 1.323 43 F HN 0.812 nan 8.300 nan 0.000 0.457 44 D N 0.602 121.097 120.400 0.157 0.000 2.714 44 D HA 0.385 5.026 4.640 0.001 0.000 0.278 44 D C 0.567 176.967 176.300 0.166 0.000 1.102 44 D CA -0.460 53.573 54.000 0.054 0.000 1.108 44 D CB 0.628 41.455 40.800 0.043 0.000 1.444 44 D HN 0.781 nan 8.370 nan 0.000 0.568 45 L N -2.003 119.219 121.223 -0.003 0.000 2.456 45 L HA 0.211 4.551 4.340 0.001 0.000 0.224 45 L C 1.125 177.907 176.870 -0.147 0.000 1.148 45 L CA 1.308 56.107 54.840 -0.069 0.000 0.825 45 L CB -1.368 40.589 42.059 -0.171 0.000 0.937 45 L HN 0.418 nan 8.230 nan 0.000 0.450 46 H N -0.312 118.799 119.070 0.069 0.000 2.539 46 H HA 0.335 4.891 4.556 0.000 0.000 0.269 46 H C 0.699 176.057 175.328 0.051 0.000 0.980 46 H CA 0.433 56.508 56.048 0.046 0.000 1.152 46 H CB 0.034 29.812 29.762 0.028 0.000 1.407 46 H HN 0.193 nan 8.280 nan 0.000 0.564 47 M N -0.289 119.409 119.600 0.163 0.000 2.899 47 M HA -0.235 4.245 4.480 0.001 0.000 0.195 47 M C -0.730 175.641 176.300 0.119 0.000 0.603 47 M CA 0.114 55.492 55.300 0.131 0.000 0.712 47 M CB -1.192 31.445 32.600 0.063 0.000 2.569 47 M HN 0.309 nan 8.290 nan 0.000 0.406 48 N N 2.206 120.990 118.700 0.139 0.000 2.454 48 N HA 0.559 5.300 4.740 0.001 0.000 0.254 48 N C -0.352 175.219 175.510 0.103 0.000 1.228 48 N CA 0.376 53.476 53.050 0.083 0.000 0.900 48 N CB 0.639 39.169 38.487 0.072 0.000 1.089 48 N HN 0.384 nan 8.380 nan 0.000 0.449 49 L N -1.751 119.503 121.223 0.052 0.000 2.409 49 L HA 0.748 5.088 4.340 0.001 0.000 0.255 49 L C -0.776 176.107 176.870 0.022 0.000 1.027 49 L CA -1.117 53.769 54.840 0.078 0.000 0.834 49 L CB 1.211 43.328 42.059 0.097 0.000 1.426 49 L HN 0.075 nan 8.230 nan 0.000 0.411 50 V N 1.900 121.836 119.914 0.037 0.000 2.540 50 V HA 0.617 4.737 4.120 0.001 0.000 0.302 50 V C -0.281 175.827 176.094 0.023 0.000 1.035 50 V CA -0.341 61.965 62.300 0.010 0.000 0.873 50 V CB 1.670 33.498 31.823 0.009 0.000 0.992 50 V HN 0.639 nan 8.190 nan 0.000 0.428 51 L N 3.983 125.211 121.223 0.008 0.000 2.333 51 L HA 0.679 5.019 4.340 0.001 0.000 0.269 51 L C -0.514 176.372 176.870 0.026 0.000 1.010 51 L CA -0.751 54.104 54.840 0.026 0.000 0.818 51 L CB 2.291 44.368 42.059 0.030 0.000 1.306 51 L HN 0.525 nan 8.230 nan 0.000 0.430 52 N N 0.210 118.930 118.700 0.033 0.000 2.404 52 N HA 0.260 5.000 4.740 0.001 0.000 0.297 52 N C -0.798 174.734 175.510 0.037 0.000 1.163 52 N CA -0.456 52.612 53.050 0.030 0.000 0.864 52 N CB 1.305 39.808 38.487 0.026 0.000 1.247 52 N HN 0.487 nan 8.380 nan 0.000 0.510 53 D N -0.884 119.536 120.400 0.034 0.000 2.701 53 D HA -0.176 4.464 4.640 0.001 0.000 0.235 53 D C -0.554 175.774 176.300 0.048 0.000 1.155 53 D CA 0.678 54.699 54.000 0.035 0.000 0.649 53 D CB -1.023 39.795 40.800 0.029 0.000 1.050 53 D HN 0.591 nan 8.370 nan 0.000 0.425 54 A N 0.371 123.229 122.820 0.062 0.000 2.340 54 A HA 0.545 4.865 4.320 0.001 0.000 0.268 54 A C 0.506 178.149 177.584 0.099 0.000 1.100 54 A CA -0.146 51.949 52.037 0.096 0.000 0.803 54 A CB 1.047 20.120 19.000 0.122 0.000 1.043 54 A HN 0.150 nan 8.150 nan 0.000 0.488 55 E N 0.312 120.575 120.200 0.104 0.000 2.317 55 E HA 0.391 4.741 4.350 0.001 0.000 0.270 55 E C -1.148 175.447 176.600 -0.009 0.000 0.885 55 E CA -0.615 55.814 56.400 0.048 0.000 0.760 55 E CB 2.397 32.102 29.700 0.010 0.000 1.227 55 E HN 0.750 nan 8.360 nan 0.000 0.434 56 E N 2.599 122.725 120.200 -0.124 0.000 2.179 56 E HA 0.431 4.781 4.350 0.001 0.000 0.275 56 E C -1.447 174.962 176.600 -0.318 0.000 0.945 56 E CA -0.653 55.469 56.400 -0.464 0.000 0.792 56 E CB 0.866 30.311 29.700 -0.424 0.000 1.125 56 E HN 0.242 nan 8.360 nan 0.000 0.397 57 L N 3.113 124.112 121.223 -0.373 0.000 2.354 57 L HA 0.485 4.826 4.340 0.001 0.000 0.269 57 L C -0.585 176.164 176.870 -0.202 0.000 1.005 57 L CA -0.477 54.234 54.840 -0.214 0.000 0.819 57 L CB 2.081 44.051 42.059 -0.149 0.000 1.311 57 L HN 0.540 nan 8.230 nan 0.000 0.423 58 E N 1.574 121.697 120.200 -0.128 0.000 2.292 58 E HA 0.276 4.626 4.350 0.001 0.000 0.272 58 E C -1.249 175.314 176.600 -0.062 0.000 0.881 58 E CA -0.676 55.667 56.400 -0.094 0.000 0.754 58 E CB 1.830 31.482 29.700 -0.080 0.000 1.201 58 E HN 0.585 nan 8.360 nan 0.000 0.425 59 D N 1.694 122.066 120.400 -0.047 0.000 2.751 59 D HA -0.220 4.420 4.640 0.001 0.000 0.233 59 D C 0.768 177.052 176.300 -0.027 0.000 1.149 59 D CA 1.648 55.630 54.000 -0.030 0.000 0.682 59 D CB -0.991 39.794 40.800 -0.025 0.000 1.068 59 D HN 1.040 nan 8.370 nan 0.000 0.429 60 G N 0.216 108.997 108.800 -0.032 0.000 2.143 60 G HA2 -0.295 3.665 3.960 0.001 0.000 0.249 60 G HA3 -0.295 3.665 3.960 0.001 0.000 0.249 60 G C 0.066 174.948 174.900 -0.029 0.000 0.981 60 G CA 0.939 46.024 45.100 -0.024 0.000 0.665 60 G HN 0.771 nan 8.290 nan 0.000 0.528 61 E N -1.194 118.982 120.200 -0.040 0.000 2.429 61 E HA 0.663 5.013 4.350 0.001 0.000 0.276 61 E C -0.620 175.948 176.600 -0.054 0.000 0.953 61 E CA -1.166 55.211 56.400 -0.038 0.000 0.787 61 E CB 1.784 31.467 29.700 -0.029 0.000 1.307 61 E HN 0.273 nan 8.360 nan 0.000 0.458 62 V N 2.063 121.950 119.914 -0.046 0.000 2.479 62 V HA 0.082 4.202 4.120 0.001 0.000 0.281 62 V C 1.027 177.089 176.094 -0.053 0.000 1.031 62 V CA 0.918 63.185 62.300 -0.055 0.000 1.038 62 V CB 0.769 32.570 31.823 -0.036 0.000 0.981 62 V HN 0.961 nan 8.190 nan 0.000 0.478 63 T N 2.124 116.636 114.554 -0.070 0.000 2.985 63 T HA 0.292 4.642 4.350 0.001 0.000 0.254 63 T C 0.536 175.212 174.700 -0.040 0.000 1.021 63 T CA -0.211 61.857 62.100 -0.054 0.000 0.957 63 T CB 0.327 69.157 68.868 -0.064 0.000 1.047 63 T HN 0.528 nan 8.240 nan 0.000 0.511 64 R N 0.286 120.761 120.500 -0.042 0.000 2.579 64 R HA 0.472 4.812 4.340 0.001 0.000 0.260 64 R C -1.854 174.448 176.300 0.003 0.000 1.103 64 R CA -0.659 55.434 56.100 -0.013 0.000 0.942 64 R CB 1.553 31.852 30.300 -0.002 0.000 1.251 64 R HN 0.072 nan 8.270 nan 0.000 0.450 65 R N 4.273 124.782 120.500 0.016 0.000 2.255 65 R HA 0.337 4.678 4.340 0.001 0.000 0.326 65 R C 0.484 176.809 176.300 0.042 0.000 0.986 65 R CA -0.262 55.854 56.100 0.026 0.000 0.847 65 R CB 1.167 31.477 30.300 0.018 0.000 1.111 65 R HN 0.538 nan 8.270 nan 0.000 0.452 66 L N 1.827 123.088 121.223 0.063 0.000 2.515 66 L HA 0.233 4.573 4.340 0.001 0.000 0.223 66 L C 1.339 178.239 176.870 0.051 0.000 1.079 66 L CA 0.532 55.414 54.840 0.070 0.000 0.857 66 L CB 0.031 42.160 42.059 0.117 0.000 1.050 66 L HN 1.039 nan 8.230 nan 0.000 0.476 67 G N 0.502 109.330 108.800 0.047 0.000 2.514 67 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 67 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 67 G C 0.050 174.970 174.900 0.033 0.000 1.150 67 G CA -0.017 45.104 45.100 0.034 0.000 0.959 67 G HN 0.107 nan 8.290 nan 0.000 0.556 68 T N 0.651 115.219 114.554 0.022 0.000 2.856 68 T HA 0.554 4.904 4.350 0.001 0.000 0.292 68 T C -0.282 174.423 174.700 0.007 0.000 0.980 68 T CA 0.559 62.668 62.100 0.015 0.000 1.091 68 T CB 1.588 70.462 68.868 0.009 0.000 0.936 68 T HN 1.620 nan 8.240 nan 0.000 0.503 69 V N 4.709 124.620 119.914 -0.006 0.000 2.932 69 V HA 0.676 4.796 4.120 0.001 0.000 0.307 69 V C -1.709 174.347 176.094 -0.062 0.000 1.147 69 V CA -1.066 61.213 62.300 -0.035 0.000 0.951 69 V CB 2.093 33.892 31.823 -0.041 0.000 1.031 69 V HN 0.719 nan 8.190 nan 0.000 0.426 70 L N 7.513 128.692 121.223 -0.072 0.000 2.272 70 L HA 0.686 5.027 4.340 0.001 0.000 0.289 70 L C -0.743 176.053 176.870 -0.123 0.000 1.032 70 L CA 0.170 54.967 54.840 -0.072 0.000 0.810 70 L CB 1.066 43.097 42.059 -0.046 0.000 1.205 70 L HN 0.615 nan 8.230 nan 0.000 0.422 71 I N 5.313 125.796 120.570 -0.145 0.000 2.354 71 I HA 0.429 4.599 4.170 0.001 0.000 0.292 71 I C 0.250 176.300 176.117 -0.112 0.000 0.989 71 I CA -0.725 60.452 61.300 -0.205 0.000 1.188 71 I CB 1.246 39.065 38.000 -0.303 0.000 1.342 71 I HN 0.538 nan 8.210 nan 0.000 0.457 72 R N 3.565 124.006 120.500 -0.099 0.000 2.389 72 R HA 0.163 4.504 4.340 0.001 0.000 0.295 72 R C 1.310 177.589 176.300 -0.034 0.000 1.075 72 R CA 0.053 56.121 56.100 -0.053 0.000 1.005 72 R CB 0.975 31.244 30.300 -0.052 0.000 0.987 72 R HN 0.912 nan 8.270 nan 0.000 0.452 73 G N 1.944 110.746 108.800 0.003 0.000 2.422 73 G HA2 -0.310 3.650 3.960 0.001 0.000 0.218 73 G HA3 -0.310 3.650 3.960 0.001 0.000 0.218 73 G C 0.978 175.890 174.900 0.019 0.000 1.146 73 G CA 0.754 45.871 45.100 0.027 0.000 0.769 73 G HN 0.695 nan 8.290 nan 0.000 0.547 74 D N 0.477 120.884 120.400 0.012 0.000 2.311 74 D HA -0.078 4.562 4.640 0.001 0.000 0.212 74 D C 1.816 178.117 176.300 0.003 0.000 0.972 74 D CA 0.800 54.806 54.000 0.009 0.000 0.887 74 D CB -0.027 40.770 40.800 -0.005 0.000 0.915 74 D HN 0.245 nan 8.370 nan 0.000 0.497 75 N N -0.362 118.333 118.700 -0.007 0.000 2.280 75 N HA 0.089 4.829 4.740 0.001 0.000 0.192 75 N C -0.009 175.496 175.510 -0.009 0.000 1.109 75 N CA -0.028 53.019 53.050 -0.006 0.000 0.855 75 N CB 0.857 39.340 38.487 -0.007 0.000 0.974 75 N HN 0.300 nan 8.380 nan 0.000 0.482 76 I N 0.908 121.471 120.570 -0.012 0.000 2.474 76 I HA 0.023 4.194 4.170 0.001 0.000 0.287 76 I C 1.409 177.515 176.117 -0.018 0.000 1.048 76 I CA -0.257 61.028 61.300 -0.025 0.000 1.383 76 I CB 1.600 39.588 38.000 -0.020 0.000 1.412 76 I HN -0.232 nan 8.210 nan 0.000 0.531 77 V N 6.201 126.082 119.914 -0.056 0.000 2.521 77 V HA -0.002 4.118 4.120 0.001 0.000 0.239 77 V C -0.216 175.926 176.094 0.079 0.000 1.053 77 V CA 0.836 63.135 62.300 -0.003 0.000 1.073 77 V CB -0.193 31.614 31.823 -0.026 0.000 0.746 77 V HN 0.781 nan 8.190 nan 0.000 0.476 78 Y N -2.036 118.274 120.300 0.017 0.000 2.638 78 Y HA 0.792 5.342 4.550 0.000 0.000 0.335 78 Y C -1.294 174.610 175.900 0.007 0.000 1.155 78 Y CA -2.400 55.703 58.100 0.006 0.000 1.046 78 Y CB 1.094 39.556 38.460 0.003 0.000 1.303 78 Y HN -0.039 nan 8.280 nan 0.000 0.460 79 I N 2.254 122.995 120.570 0.286 0.000 2.499 79 I HA 0.551 4.722 4.170 0.001 0.000 0.288 79 I C -0.688 175.548 176.117 0.197 0.000 1.048 79 I CA -0.712 60.693 61.300 0.176 0.000 1.062 79 I CB 2.167 40.192 38.000 0.042 0.000 1.238 79 I HN 0.697 nan 8.210 nan 0.000 0.426 80 S N 4.676 120.498 115.700 0.204 0.000 2.526 80 S HA 0.469 4.940 4.470 0.001 0.000 0.293 80 S C 0.563 175.204 174.600 0.068 0.000 1.092 80 S CA -0.683 57.587 58.200 0.117 0.000 0.980 80 S CB 1.740 65.021 63.200 0.134 0.000 1.048 80 S HN 0.596 nan 8.310 nan 0.000 0.483 81 R N 2.461 122.979 120.500 0.030 0.000 2.310 81 R HA 0.169 4.510 4.340 0.001 0.000 0.202 81 R C 1.574 177.887 176.300 0.021 0.000 0.933 81 R CA 0.773 56.885 56.100 0.020 0.000 1.054 81 R CB -0.808 29.494 30.300 0.004 0.000 0.985 81 R HN 1.015 nan 8.270 nan 0.000 0.489 82 G N 1.875 110.690 108.800 0.025 0.000 2.602 82 G HA2 -0.354 3.606 3.960 0.001 0.000 0.306 82 G HA3 -0.354 3.606 3.960 0.001 0.000 0.306 82 G C -0.263 174.642 174.900 0.007 0.000 1.301 82 G CA 0.515 45.627 45.100 0.020 0.000 0.974 82 G HN 0.317 nan 8.290 nan 0.000 0.547 83 K N 0.000 120.405 120.400 0.009 0.000 2.780 83 K HA 0.000 4.320 4.320 0.001 0.000 0.191 83 K CA 0.000 56.289 56.287 0.004 0.000 0.838 83 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543