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 2zhx_1_J DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.499 175.510 -0.017 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 2.228 123.423 121.223 -0.048 0.000 2.131 4 L HA 0.042 4.382 4.340 0.000 0.000 0.206 4 L C 1.722 178.534 176.870 -0.098 0.000 1.087 4 L CA 1.631 56.415 54.840 -0.093 0.000 0.767 4 L CB -0.026 41.905 42.059 -0.213 0.000 0.917 4 L HN 0.670 nan 8.230 nan 0.000 0.441 5 S N -1.855 113.797 115.700 -0.081 0.000 2.547 5 S HA -0.142 4.328 4.470 0.000 0.000 0.235 5 S C 1.400 175.977 174.600 -0.038 0.000 0.980 5 S CA 0.770 58.934 58.200 -0.060 0.000 0.941 5 S CB -0.519 62.657 63.200 -0.041 0.000 0.763 5 S HN 0.437 nan 8.310 nan 0.000 0.532 6 D N 2.308 122.689 120.400 -0.032 0.000 2.218 6 D HA -0.046 4.594 4.640 0.000 0.000 0.204 6 D C 1.684 177.972 176.300 -0.020 0.000 0.976 6 D CA 1.123 55.111 54.000 -0.020 0.000 0.853 6 D CB -0.289 40.504 40.800 -0.013 0.000 0.939 6 D HN 0.778 nan 8.370 nan 0.000 0.481 7 I N -2.458 118.096 120.570 -0.028 0.000 3.578 7 I HA 0.064 4.234 4.170 0.000 0.000 0.295 7 I C 1.705 177.808 176.117 -0.023 0.000 1.280 7 I CA 0.432 61.718 61.300 -0.023 0.000 1.347 7 I CB 0.064 38.051 38.000 -0.022 0.000 1.051 7 I HN -0.166 nan 8.210 nan 0.000 0.460 8 I N 1.074 121.627 120.570 -0.027 0.000 2.429 8 I HA -0.109 4.061 4.170 0.000 0.000 0.247 8 I C 2.507 178.614 176.117 -0.018 0.000 1.099 8 I CA 0.879 62.167 61.300 -0.020 0.000 1.422 8 I CB -0.330 37.657 38.000 -0.020 0.000 1.112 8 I HN 0.283 nan 8.210 nan 0.000 0.430 9 E N 1.538 121.727 120.200 -0.019 0.000 2.273 9 E HA -0.289 4.061 4.350 0.000 0.000 0.198 9 E C 2.032 178.624 176.600 -0.015 0.000 1.002 9 E CA 1.267 57.657 56.400 -0.017 0.000 0.828 9 E CB 0.162 29.853 29.700 -0.016 0.000 0.747 9 E HN 0.339 nan 8.360 nan 0.000 0.491 10 K N 0.308 120.700 120.400 -0.014 0.000 1.995 10 K HA -0.153 4.167 4.320 0.000 0.000 0.207 10 K C 2.059 178.651 176.600 -0.012 0.000 1.041 10 K CA 1.370 57.650 56.287 -0.012 0.000 0.942 10 K CB 0.017 32.511 32.500 -0.011 0.000 0.731 10 K HN -0.099 nan 8.250 nan 0.000 0.439 11 E N -0.441 119.751 120.200 -0.013 0.000 2.204 11 E HA -0.100 4.250 4.350 0.000 0.000 0.194 11 E C 1.271 177.864 176.600 -0.013 0.000 0.989 11 E CA 1.642 58.034 56.400 -0.013 0.000 0.824 11 E CB 0.282 29.974 29.700 -0.012 0.000 0.756 11 E HN 0.516 nan 8.360 nan 0.000 0.477 12 T N -5.106 109.440 114.554 -0.014 0.000 3.004 12 T HA 0.279 4.629 4.350 0.000 0.000 0.266 12 T C 1.249 175.939 174.700 -0.017 0.000 0.986 12 T CA 0.179 62.270 62.100 -0.015 0.000 0.902 12 T CB 0.565 69.424 68.868 -0.015 0.000 1.118 12 T HN 0.175 nan 8.240 nan 0.000 0.522 13 G N 1.471 110.262 108.800 -0.016 0.000 2.338 13 G HA2 -0.222 3.738 3.960 0.000 0.000 0.296 13 G HA3 -0.222 3.738 3.960 0.000 0.000 0.296 13 G C -0.265 174.623 174.900 -0.020 0.000 1.040 13 G CA 0.325 45.415 45.100 -0.016 0.000 1.004 13 G HN 0.750 nan 8.290 nan 0.000 0.509 14 K N -0.167 120.220 120.400 -0.022 0.000 2.427 14 K HA 0.470 4.790 4.320 0.000 0.000 0.252 14 K C 0.175 176.760 176.600 -0.026 0.000 0.931 14 K CA -0.714 55.556 56.287 -0.028 0.000 0.793 14 K CB 0.992 33.471 32.500 -0.035 0.000 1.211 14 K HN 0.129 nan 8.250 nan 0.000 0.426 15 Q N 4.628 124.412 119.800 -0.027 0.000 2.678 15 Q HA 0.242 4.582 4.340 0.000 0.000 0.222 15 Q C -0.453 175.533 176.000 -0.024 0.000 1.281 15 Q CA 0.062 55.851 55.803 -0.022 0.000 0.994 15 Q CB -0.210 28.516 28.738 -0.019 0.000 1.452 15 Q HN 0.411 nan 8.270 nan 0.000 0.570 16 L N 1.000 122.210 121.223 -0.021 0.000 2.354 16 L HA 0.604 4.944 4.340 0.000 0.000 0.269 16 L C -0.161 176.706 176.870 -0.005 0.000 1.005 16 L CA -1.386 53.444 54.840 -0.017 0.000 0.819 16 L CB 2.133 44.178 42.059 -0.022 0.000 1.311 16 L HN 0.079 nan 8.230 nan 0.000 0.423 17 V N 2.431 122.350 119.914 0.007 0.000 2.394 17 V HA 0.356 4.476 4.120 0.000 0.000 0.282 17 V C 0.378 176.488 176.094 0.027 0.000 1.031 17 V CA -0.588 61.720 62.300 0.014 0.000 0.881 17 V CB 1.547 33.381 31.823 0.018 0.000 0.982 17 V HN 0.501 nan 8.190 nan 0.000 0.451 18 I N 3.980 124.563 120.570 0.022 0.000 2.683 18 I HA 0.006 4.176 4.170 0.000 0.000 0.286 18 I C 1.226 177.367 176.117 0.039 0.000 1.175 18 I CA 0.686 62.010 61.300 0.040 0.000 1.429 18 I CB 0.823 38.850 38.000 0.045 0.000 1.371 18 I HN 0.820 nan 8.210 nan 0.000 0.569 19 Q N 4.667 124.493 119.800 0.044 0.000 2.471 19 Q HA 0.108 4.448 4.340 0.000 0.000 0.241 19 Q C -0.454 175.554 176.000 0.014 0.000 0.886 19 Q CA 0.285 56.106 55.803 0.030 0.000 0.953 19 Q CB 0.760 29.520 28.738 0.036 0.000 1.108 19 Q HN 0.739 nan 8.270 nan 0.000 0.575 20 E N -0.469 119.735 120.200 0.008 0.000 2.356 20 E HA 0.555 4.905 4.350 0.000 0.000 0.275 20 E C -1.342 175.213 176.600 -0.075 0.000 0.904 20 E CA -0.852 55.533 56.400 -0.026 0.000 0.757 20 E CB 2.048 31.733 29.700 -0.025 0.000 1.232 20 E HN -0.234 nan 8.360 nan 0.000 0.442 21 S N 2.571 118.188 115.700 -0.139 0.000 2.664 21 S HA 0.327 4.797 4.470 0.000 0.000 0.262 21 S C -0.546 173.917 174.600 -0.229 0.000 1.229 21 S CA -0.737 57.267 58.200 -0.326 0.000 1.151 21 S CB 0.143 63.072 63.200 -0.450 0.000 1.054 21 S HN 0.415 nan 8.310 nan 0.000 0.483 22 I N 2.998 123.456 120.570 -0.186 0.000 2.342 22 I HA 0.347 4.517 4.170 0.000 0.000 0.291 22 I C -0.017 176.035 176.117 -0.109 0.000 1.010 22 I CA -1.080 60.153 61.300 -0.112 0.000 1.308 22 I CB 0.759 38.716 38.000 -0.072 0.000 1.400 22 I HN 0.441 nan 8.210 nan 0.000 0.488 23 L N 8.255 129.430 121.223 -0.079 0.000 2.319 23 L HA 0.430 4.770 4.340 0.000 0.000 0.280 23 L C -0.261 176.576 176.870 -0.054 0.000 1.099 23 L CA 0.514 55.316 54.840 -0.063 0.000 0.828 23 L CB 0.217 42.250 42.059 -0.044 0.000 1.150 23 L HN 0.495 nan 8.230 nan 0.000 0.442 24 M N 5.543 125.107 119.600 -0.060 0.000 2.572 24 M HA 0.444 4.924 4.480 0.000 0.000 0.299 24 M C -0.860 175.398 176.300 -0.069 0.000 1.205 24 M CA -0.800 54.467 55.300 -0.055 0.000 0.876 24 M CB 2.025 34.595 32.600 -0.049 0.000 1.728 24 M HN 0.351 nan 8.290 nan 0.000 0.458 25 L N 2.425 123.613 121.223 -0.059 0.000 2.456 25 L HA 0.284 4.625 4.340 0.000 0.000 0.257 25 L C -1.225 175.596 176.870 -0.081 0.000 1.162 25 L CA -1.653 53.147 54.840 -0.066 0.000 0.808 25 L CB 0.137 42.169 42.059 -0.045 0.000 1.136 25 L HN 0.480 nan 8.230 nan 0.000 0.466 26 P HA -0.184 nan 4.420 nan 0.000 0.218 26 P C 1.219 178.489 177.300 -0.051 0.000 1.148 26 P CA 1.859 64.897 63.100 -0.104 0.000 0.822 26 P CB 0.079 31.722 31.700 -0.094 0.000 0.784 27 E N 1.242 121.422 120.200 -0.033 0.000 2.160 27 E HA -0.234 4.116 4.350 0.000 0.000 0.195 27 E C 1.898 178.493 176.600 -0.008 0.000 0.991 27 E CA 1.503 57.895 56.400 -0.014 0.000 0.810 27 E CB -1.300 28.392 29.700 -0.013 0.000 0.742 27 E HN 0.511 nan 8.360 nan 0.000 0.466 28 E N -0.082 120.109 120.200 -0.016 0.000 2.046 28 E HA -0.073 4.277 4.350 0.000 0.000 0.190 28 E C 2.388 178.991 176.600 0.005 0.000 0.982 28 E CA 1.206 57.601 56.400 -0.008 0.000 0.800 28 E CB -0.049 29.641 29.700 -0.015 0.000 0.756 28 E HN 0.424 nan 8.360 nan 0.000 0.449 29 V N 1.749 121.660 119.914 -0.005 0.000 2.358 29 V HA -0.252 3.868 4.120 0.000 0.000 0.246 29 V C 2.455 178.593 176.094 0.073 0.000 1.047 29 V CA 2.021 64.336 62.300 0.025 0.000 1.035 29 V CB -0.628 31.177 31.823 -0.030 0.000 0.658 29 V HN 0.310 nan 8.190 nan 0.000 0.452 30 E N 0.602 120.839 120.200 0.061 0.000 2.114 30 E HA -0.347 4.004 4.350 0.000 0.000 0.199 30 E C 2.230 178.873 176.600 0.072 0.000 1.008 30 E CA 2.048 58.501 56.400 0.088 0.000 0.810 30 E CB -0.235 29.502 29.700 0.060 0.000 0.739 30 E HN 0.712 nan 8.360 nan 0.000 0.456 31 E N -0.464 119.764 120.200 0.048 0.000 2.160 31 E HA -0.170 4.180 4.350 0.000 0.000 0.195 31 E C 1.864 178.490 176.600 0.043 0.000 0.991 31 E CA 1.537 57.960 56.400 0.038 0.000 0.810 31 E CB 0.274 29.990 29.700 0.026 0.000 0.742 31 E HN 0.282 nan 8.360 nan 0.000 0.466 32 V N 0.105 120.052 119.914 0.054 0.000 3.263 32 V HA -0.009 4.111 4.120 0.000 0.000 0.248 32 V C 1.948 178.082 176.094 0.066 0.000 1.145 32 V CA 0.490 62.822 62.300 0.054 0.000 1.107 32 V CB 0.161 32.015 31.823 0.051 0.000 0.797 32 V HN 0.229 nan 8.190 nan 0.000 0.467 33 I N 0.593 121.221 120.570 0.096 0.000 3.081 33 I HA 0.326 4.496 4.170 0.000 0.000 0.274 33 I C 1.728 177.892 176.117 0.078 0.000 1.178 33 I CA 1.120 62.482 61.300 0.104 0.000 1.460 33 I CB 0.045 38.161 38.000 0.193 0.000 1.137 33 I HN 0.483 nan 8.210 nan 0.000 0.443 34 G N 2.453 111.306 108.800 0.088 0.000 2.171 34 G HA2 -0.267 3.693 3.960 0.000 0.000 0.238 34 G HA3 -0.267 3.693 3.960 0.000 0.000 0.238 34 G C -0.255 174.694 174.900 0.081 0.000 1.039 34 G CA -0.140 45.000 45.100 0.067 0.000 0.759 34 G HN 0.528 nan 8.290 nan 0.000 0.501 35 N N -0.414 118.378 118.700 0.153 0.000 2.699 35 N HA 0.209 4.949 4.740 0.000 0.000 0.271 35 N C -0.409 175.311 175.510 0.350 0.000 1.216 35 N CA -0.784 52.390 53.050 0.207 0.000 0.844 35 N CB 1.150 39.712 38.487 0.125 0.000 1.462 35 N HN 0.278 nan 8.380 nan 0.000 0.555 36 K N 3.605 124.130 120.400 0.209 0.000 2.395 36 K HA 0.137 4.457 4.320 0.000 0.000 0.283 36 K C -2.054 174.648 176.600 0.169 0.000 1.068 36 K CA -0.928 55.445 56.287 0.143 0.000 1.039 36 K CB 0.387 32.932 32.500 0.074 0.000 0.924 36 K HN 0.278 nan 8.250 nan 0.000 0.468 37 P HA 0.048 nan 4.420 nan 0.000 0.274 37 P C 0.234 177.466 177.300 -0.112 0.000 1.256 37 P CA -0.311 62.687 63.100 -0.169 0.000 0.795 37 P CB 0.776 31.826 31.700 -1.083 0.000 1.038 38 E N -0.155 119.998 120.200 -0.079 0.000 2.007 38 E HA -0.105 4.245 4.350 0.000 0.000 0.203 38 E C 1.065 177.615 176.600 -0.082 0.000 1.020 38 E CA 1.482 57.861 56.400 -0.036 0.000 0.845 38 E CB -0.703 28.997 29.700 -0.001 0.000 0.779 38 E HN 0.464 nan 8.360 nan 0.000 0.466 39 S N -0.332 115.289 115.700 -0.131 0.000 2.837 39 S HA 0.207 4.677 4.470 0.000 0.000 0.314 39 S C -1.048 173.451 174.600 -0.168 0.000 1.098 39 S CA -0.844 57.287 58.200 -0.115 0.000 0.903 39 S CB 0.798 63.953 63.200 -0.075 0.000 1.310 39 S HN -0.096 nan 8.310 nan 0.000 0.581 40 D N 1.198 121.526 120.400 -0.121 0.000 2.449 40 D HA 0.279 4.919 4.640 0.000 0.000 0.236 40 D C -0.348 175.864 176.300 -0.147 0.000 1.149 40 D CA 0.765 54.692 54.000 -0.122 0.000 0.878 40 D CB 0.116 40.871 40.800 -0.074 0.000 1.198 40 D HN 0.398 nan 8.370 nan 0.000 0.446 41 I N 1.193 121.669 120.570 -0.156 0.000 2.569 41 I HA 0.224 4.395 4.170 0.000 0.000 0.296 41 I C -0.353 175.720 176.117 -0.073 0.000 1.028 41 I CA -0.901 60.312 61.300 -0.144 0.000 1.082 41 I CB 1.592 39.445 38.000 -0.246 0.000 1.264 41 I HN 0.010 nan 8.210 nan 0.000 0.429 42 L N 6.351 127.559 121.223 -0.025 0.000 2.257 42 L HA 0.339 4.679 4.340 0.000 0.000 0.290 42 L C -0.443 176.364 176.870 -0.104 0.000 1.044 42 L CA -0.778 53.999 54.840 -0.106 0.000 0.810 42 L CB 1.262 43.235 42.059 -0.143 0.000 1.193 42 L HN 0.293 nan 8.230 nan 0.000 0.425 43 V N 2.810 122.647 119.914 -0.128 0.000 2.313 43 V HA 0.100 4.220 4.120 0.000 0.000 0.252 43 V C -0.023 176.003 176.094 -0.113 0.000 1.112 43 V CA -0.685 61.589 62.300 -0.044 0.000 0.984 43 V CB -0.734 31.080 31.823 -0.015 0.000 1.157 43 V HN 0.558 nan 8.190 nan 0.000 0.493 44 H N 2.122 121.190 119.070 -0.003 0.000 2.767 44 H HA 0.449 5.005 4.556 0.000 0.000 0.316 44 H C 0.456 175.786 175.328 0.003 0.000 1.059 44 H CA 0.255 56.292 56.048 -0.019 0.000 1.461 44 H CB 0.567 30.302 29.762 -0.045 0.000 1.475 44 H HN 0.570 nan 8.280 nan 0.000 0.531 45 T N 2.675 117.285 114.554 0.093 0.000 2.812 45 T HA 0.697 5.047 4.350 0.000 0.000 0.282 45 T C -0.330 174.420 174.700 0.083 0.000 0.990 45 T CA -0.816 61.331 62.100 0.078 0.000 0.960 45 T CB 1.243 70.141 68.868 0.049 0.000 0.948 45 T HN 0.715 nan 8.240 nan 0.000 0.438 46 A N 2.905 125.779 122.820 0.090 0.000 2.365 46 A HA 0.774 5.094 4.320 0.000 0.000 0.318 46 A C -1.650 176.018 177.584 0.140 0.000 1.091 46 A CA -0.751 51.342 52.037 0.093 0.000 0.763 46 A CB 1.192 20.224 19.000 0.053 0.000 1.248 46 A HN 0.797 nan 8.150 nan 0.000 0.442 47 Y N 1.381 121.686 120.300 0.008 0.000 2.387 47 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 47 Y C -0.539 175.364 175.900 0.005 0.000 1.067 47 Y CA -0.932 57.172 58.100 0.006 0.000 1.114 47 Y CB 1.600 40.063 38.460 0.005 0.000 1.208 47 Y HN 0.628 nan 8.280 nan 0.000 0.458 48 D N 4.684 124.597 120.400 -0.813 0.000 2.473 48 D HA 0.147 4.787 4.640 0.000 0.000 0.226 48 D C -0.495 175.214 176.300 -0.985 0.000 1.089 48 D CA 0.111 53.719 54.000 -0.654 0.000 0.883 48 D CB 0.679 41.276 40.800 -0.339 0.000 1.029 48 D HN 0.928 nan 8.370 nan 0.000 0.517 49 E N 1.921 121.722 120.200 -0.664 0.000 2.676 49 E HA 0.211 4.561 4.350 0.000 0.000 0.318 49 E C 0.927 177.434 176.600 -0.156 0.000 1.514 49 E CA 0.309 56.525 56.400 -0.307 0.000 1.667 49 E CB -0.420 29.267 29.700 -0.021 0.000 1.336 49 E HN 0.522 nan 8.360 nan 0.000 0.492 50 S N -2.658 112.932 115.700 -0.184 0.000 3.352 50 S HA -0.072 4.398 4.470 0.000 0.000 0.242 50 S C 1.887 176.440 174.600 -0.078 0.000 1.075 50 S CA 0.963 59.106 58.200 -0.094 0.000 1.026 50 S CB -0.392 62.758 63.200 -0.083 0.000 1.009 50 S HN 0.769 nan 8.310 nan 0.000 0.429 51 T N -0.441 114.046 114.554 -0.111 0.000 3.107 51 T HA 0.220 4.570 4.350 0.000 0.000 0.249 51 T C 0.386 175.058 174.700 -0.046 0.000 1.096 51 T CA 0.853 62.912 62.100 -0.069 0.000 1.012 51 T CB -0.583 68.243 68.868 -0.069 0.000 0.977 51 T HN 0.379 nan 8.240 nan 0.000 0.527 52 D N 1.654 122.016 120.400 -0.063 0.000 2.740 52 D HA -0.159 4.481 4.640 0.000 0.000 0.231 52 D C -0.754 175.603 176.300 0.094 0.000 1.194 52 D CA 0.786 54.824 54.000 0.064 0.000 0.673 52 D CB -1.334 39.531 40.800 0.108 0.000 0.995 52 D HN 0.772 nan 8.370 nan 0.000 0.411 53 E N 0.443 120.649 120.200 0.011 0.000 2.246 53 E HA 0.307 4.657 4.350 0.000 0.000 0.266 53 E C -0.459 176.203 176.600 0.104 0.000 0.880 53 E CA -1.064 55.368 56.400 0.053 0.000 0.762 53 E CB 0.853 30.550 29.700 -0.005 0.000 1.180 53 E HN 0.151 nan 8.360 nan 0.000 0.416 54 N N 1.673 120.478 118.700 0.176 0.000 2.470 54 N HA 0.147 4.887 4.740 0.000 0.000 0.268 54 N C -0.849 174.718 175.510 0.095 0.000 1.136 54 N CA -0.109 53.052 53.050 0.185 0.000 0.961 54 N CB 1.276 39.855 38.487 0.152 0.000 1.067 54 N HN 0.122 nan 8.380 nan 0.000 0.468 55 V N 3.997 123.959 119.914 0.081 0.000 2.313 55 V HA 0.366 4.486 4.120 0.000 0.000 0.278 55 V C -0.030 176.102 176.094 0.062 0.000 1.017 55 V CA -0.429 61.901 62.300 0.050 0.000 0.823 55 V CB 0.427 32.262 31.823 0.020 0.000 1.010 55 V HN 0.559 nan 8.190 nan 0.000 0.443 56 M N 6.139 125.778 119.600 0.065 0.000 2.364 56 M HA 0.595 5.075 4.480 0.000 0.000 0.334 56 M C -1.069 175.285 176.300 0.090 0.000 1.107 56 M CA -0.708 54.642 55.300 0.082 0.000 0.988 56 M CB 2.149 34.797 32.600 0.080 0.000 1.673 56 M HN 0.450 nan 8.290 nan 0.000 0.441 57 L N 4.762 126.056 121.223 0.118 0.000 2.319 57 L HA 0.637 4.977 4.340 0.000 0.000 0.281 57 L C -1.891 175.105 176.870 0.209 0.000 1.005 57 L CA -0.499 54.411 54.840 0.116 0.000 0.828 57 L CB 1.122 43.199 42.059 0.030 0.000 1.227 57 L HN 0.600 nan 8.230 nan 0.000 0.415 58 L N 5.086 126.440 121.223 0.219 0.000 2.264 58 L HA 0.744 5.084 4.340 0.000 0.000 0.289 58 L C 0.640 177.682 176.870 0.287 0.000 1.044 58 L CA 0.123 55.123 54.840 0.267 0.000 0.807 58 L CB 1.559 43.799 42.059 0.302 0.000 1.192 58 L HN 0.831 nan 8.230 nan 0.000 0.425 59 T N -1.021 113.692 114.554 0.264 0.000 2.907 59 T HA 0.703 5.053 4.350 0.000 0.000 0.290 59 T C 0.261 175.050 174.700 0.148 0.000 1.066 59 T CA -0.444 61.795 62.100 0.231 0.000 1.012 59 T CB 1.490 70.494 68.868 0.228 0.000 1.184 59 T HN 0.556 nan 8.240 nan 0.000 0.522 60 S N 0.416 116.188 115.700 0.120 0.000 2.617 60 S HA 0.468 4.938 4.470 0.000 0.000 0.255 60 S C 0.783 175.447 174.600 0.107 0.000 1.318 60 S CA 0.036 58.262 58.200 0.044 0.000 0.978 60 S CB -1.065 62.155 63.200 0.033 0.000 0.961 60 S HN 1.243 nan 8.310 nan 0.000 0.582 61 D N 0.330 120.756 120.400 0.044 0.000 2.232 61 D HA 0.465 5.105 4.640 0.000 0.000 0.242 61 D C 1.774 178.120 176.300 0.077 0.000 1.330 61 D CA 0.338 54.370 54.000 0.054 0.000 0.954 61 D CB -0.874 39.925 40.800 -0.001 0.000 1.202 61 D HN 0.975 nan 8.370 nan 0.000 0.530 62 A N 0.013 122.859 122.820 0.042 0.000 1.852 62 A HA -0.072 4.248 4.320 0.000 0.000 0.217 62 A C 0.644 178.036 177.584 -0.320 0.000 1.215 62 A CA 3.086 55.114 52.037 -0.014 0.000 0.641 62 A CB -1.708 17.295 19.000 0.006 0.000 0.838 62 A HN 0.650 nan 8.150 nan 0.000 0.450 63 P HA 0.019 nan 4.420 nan 0.000 0.213 63 P C 0.571 177.669 177.300 -0.336 0.000 1.170 63 P CA 2.162 65.119 63.100 -0.239 0.000 0.902 63 P CB -0.387 31.239 31.700 -0.124 0.000 0.789 64 E N -0.388 119.661 120.200 -0.252 0.000 2.145 64 E HA 0.305 4.655 4.350 0.000 0.000 0.262 64 E C -1.247 175.282 176.600 -0.119 0.000 0.883 64 E CA -0.836 55.444 56.400 -0.199 0.000 0.748 64 E CB -0.369 29.284 29.700 -0.078 0.000 1.140 64 E HN 0.098 nan 8.360 nan 0.000 0.417 65 Y N 1.298 121.615 120.300 0.028 0.000 2.532 65 Y HA 0.403 4.953 4.550 0.000 0.000 0.337 65 Y C 1.274 177.192 175.900 0.030 0.000 1.274 65 Y CA -0.251 57.870 58.100 0.035 0.000 1.817 65 Y CB -0.513 37.956 38.460 0.014 0.000 1.769 65 Y HN 0.623 nan 8.280 nan 0.000 0.447 66 K N 3.168 123.668 120.400 0.166 0.000 2.285 66 K HA 0.397 4.717 4.320 0.000 0.000 0.286 66 K C -2.734 173.967 176.600 0.168 0.000 1.072 66 K CA -2.103 54.264 56.287 0.134 0.000 0.913 66 K CB -0.403 32.161 32.500 0.107 0.000 1.067 66 K HN 0.205 nan 8.250 nan 0.000 0.479 67 P HA 0.074 nan 4.420 nan 0.000 0.269 67 P C -0.035 177.422 177.300 0.261 0.000 1.205 67 P CA 0.140 63.334 63.100 0.156 0.000 0.780 67 P CB 0.391 32.142 31.700 0.084 0.000 0.858 68 W N 1.507 122.825 121.300 0.031 0.000 3.641 68 W HA 0.488 5.148 4.660 0.000 0.000 0.167 68 W C -0.852 175.682 176.519 0.025 0.000 0.978 68 W CA 0.924 58.288 57.345 0.031 0.000 1.440 68 W CB 0.450 29.935 29.460 0.041 0.000 0.602 68 W HN 0.488 nan 8.180 nan 0.000 0.907 69 A N 1.031 123.958 122.820 0.177 0.000 2.601 69 A HA 0.666 4.986 4.320 0.000 0.000 0.291 69 A C -2.447 175.182 177.584 0.075 0.000 1.075 69 A CA -0.553 51.508 52.037 0.040 0.000 0.671 69 A CB 1.147 20.203 19.000 0.094 0.000 1.277 69 A HN 0.253 nan 8.150 nan 0.000 0.417 70 L N 1.472 122.712 121.223 0.029 0.000 2.441 70 L HA 0.651 4.991 4.340 0.000 0.000 0.270 70 L C -1.422 175.467 176.870 0.032 0.000 0.973 70 L CA -0.712 54.150 54.840 0.037 0.000 0.842 70 L CB 1.759 43.827 42.059 0.015 0.000 1.239 70 L HN 0.595 nan 8.230 nan 0.000 0.406 71 V N 5.462 125.406 119.914 0.051 0.000 2.532 71 V HA 0.483 4.603 4.120 0.000 0.000 0.295 71 V C 0.048 176.164 176.094 0.037 0.000 1.041 71 V CA -0.412 61.915 62.300 0.044 0.000 0.926 71 V CB 1.816 33.675 31.823 0.060 0.000 0.992 71 V HN 0.540 nan 8.190 nan 0.000 0.457 72 I N 3.749 124.336 120.570 0.029 0.000 2.448 72 I HA 0.371 4.541 4.170 0.000 0.000 0.281 72 I C -0.275 175.860 176.117 0.030 0.000 1.027 72 I CA -0.233 61.083 61.300 0.027 0.000 1.111 72 I CB 1.623 39.632 38.000 0.014 0.000 1.236 72 I HN 0.694 nan 8.210 nan 0.000 0.452 73 Q N 6.336 126.161 119.800 0.041 0.000 2.303 73 Q HA 0.222 4.562 4.340 0.000 0.000 0.257 73 Q C -0.851 175.178 176.000 0.048 0.000 0.941 73 Q CA -0.782 55.047 55.803 0.044 0.000 0.931 73 Q CB 1.334 30.102 28.738 0.050 0.000 1.215 73 Q HN 0.654 nan 8.270 nan 0.000 0.437 74 D N 1.819 122.241 120.400 0.038 0.000 2.423 74 D HA 0.008 4.648 4.640 0.000 0.000 0.255 74 D C 0.670 176.998 176.300 0.046 0.000 1.174 74 D CA -0.182 53.842 54.000 0.039 0.000 1.008 74 D CB 0.814 41.630 40.800 0.026 0.000 1.101 74 D HN 0.549 nan 8.370 nan 0.000 0.516 75 S N -0.323 115.406 115.700 0.049 0.000 2.520 75 S HA -0.199 4.271 4.470 0.000 0.000 0.249 75 S C 1.041 175.659 174.600 0.031 0.000 0.983 75 S CA 0.636 58.864 58.200 0.047 0.000 0.958 75 S CB -0.471 62.758 63.200 0.047 0.000 0.750 75 S HN 0.462 nan 8.310 nan 0.000 0.527 76 N N 1.010 119.726 118.700 0.026 0.000 2.432 76 N HA 0.238 4.978 4.740 0.000 0.000 0.174 76 N C 1.388 176.909 175.510 0.019 0.000 1.037 76 N CA 1.030 54.091 53.050 0.019 0.000 0.892 76 N CB 0.396 38.892 38.487 0.016 0.000 1.049 76 N HN 0.617 nan 8.380 nan 0.000 0.442 77 G N 0.708 109.521 108.800 0.023 0.000 2.192 77 G HA2 -0.201 3.759 3.960 0.000 0.000 0.193 77 G HA3 -0.201 3.759 3.960 0.000 0.000 0.193 77 G C -0.323 174.590 174.900 0.022 0.000 0.999 77 G CA 0.090 45.203 45.100 0.022 0.000 0.659 77 G HN 0.497 nan 8.290 nan 0.000 0.503 78 E N 1.155 121.367 120.200 0.020 0.000 2.259 78 E HA 0.563 4.913 4.350 0.000 0.000 0.281 78 E C -0.542 176.070 176.600 0.020 0.000 1.027 78 E CA -0.829 55.582 56.400 0.018 0.000 0.838 78 E CB 0.830 30.538 29.700 0.014 0.000 1.066 78 E HN 0.197 nan 8.360 nan 0.000 0.401 79 N N 3.053 121.765 118.700 0.020 0.000 2.443 79 N HA 0.193 4.933 4.740 0.000 0.000 0.295 79 N C -0.994 174.525 175.510 0.015 0.000 1.076 79 N CA -0.802 52.261 53.050 0.022 0.000 0.919 79 N CB 1.436 39.940 38.487 0.028 0.000 1.176 79 N HN 0.355 nan 8.380 nan 0.000 0.487 80 K N 1.768 122.175 120.400 0.013 0.000 2.291 80 K HA 0.422 4.742 4.320 0.000 0.000 0.242 80 K C -0.028 176.573 176.600 0.003 0.000 1.098 80 K CA -0.107 56.183 56.287 0.005 0.000 1.036 80 K CB 0.199 32.700 32.500 0.002 0.000 1.655 80 K HN 0.439 nan 8.250 nan 0.000 0.432 81 I N 1.649 122.220 120.570 0.001 0.000 2.575 81 I HA 0.301 4.471 4.170 0.000 0.000 0.285 81 I C 0.424 176.525 176.117 -0.027 0.000 1.085 81 I CA -0.166 61.130 61.300 -0.006 0.000 1.403 81 I CB 0.824 38.822 38.000 -0.003 0.000 1.409 81 I HN 0.430 nan 8.210 nan 0.000 0.557 82 K N 5.069 125.443 120.400 -0.043 0.000 2.656 82 K HA 0.690 5.010 4.320 0.000 0.000 0.253 82 K C -0.341 176.197 176.600 -0.102 0.000 1.002 82 K CA -0.153 56.096 56.287 -0.064 0.000 0.880 82 K CB 0.892 33.365 32.500 -0.045 0.000 1.232 82 K HN 0.667 nan 8.250 nan 0.000 0.456 83 M N 0.550 120.052 119.600 -0.163 0.000 1.887 83 M HA 0.845 5.325 4.480 0.000 0.000 0.205 83 M C 1.149 177.324 176.300 -0.208 0.000 1.315 83 M CA 1.087 56.222 55.300 -0.276 0.000 0.919 83 M CB -0.834 31.548 32.600 -0.363 0.000 1.230 83 M HN 2.340 nan 8.290 nan 0.000 0.381 84 L N 0.000 121.068 121.223 -0.258 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 84 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502