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_N 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 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.050 53.050 0.001 0.000 0.885 3 N CB 0.000 38.488 38.487 0.001 0.000 1.341 4 L N 2.064 123.279 121.223 -0.013 0.000 2.357 4 L HA 0.172 4.512 4.340 -0.000 0.000 0.211 4 L C 1.819 178.661 176.870 -0.047 0.000 1.075 4 L CA 0.933 55.748 54.840 -0.043 0.000 0.830 4 L CB -0.048 41.973 42.059 -0.064 0.000 0.996 4 L HN 0.694 nan 8.230 nan 0.000 0.467 5 S N -1.778 113.910 115.700 -0.021 0.000 2.555 5 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 5 S C 1.391 175.984 174.600 -0.012 0.000 0.978 5 S CA 0.672 58.865 58.200 -0.012 0.000 0.934 5 S CB -0.469 62.735 63.200 0.007 0.000 0.766 5 S HN 0.409 nan 8.310 nan 0.000 0.533 6 D N 2.346 122.738 120.400 -0.014 0.000 2.178 6 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 6 D C 1.803 178.094 176.300 -0.015 0.000 0.980 6 D CA 1.290 55.282 54.000 -0.012 0.000 0.842 6 D CB -0.265 40.528 40.800 -0.010 0.000 0.948 6 D HN 0.717 nan 8.370 nan 0.000 0.472 7 I N -1.535 119.022 120.570 -0.021 0.000 2.676 7 I HA -0.102 4.067 4.170 -0.000 0.000 0.259 7 I C 1.973 178.080 176.117 -0.018 0.000 1.194 7 I CA 0.665 61.952 61.300 -0.021 0.000 1.473 7 I CB -0.052 37.932 38.000 -0.028 0.000 1.096 7 I HN -0.143 nan 8.210 nan 0.000 0.443 8 I N 1.272 121.832 120.570 -0.017 0.000 2.193 8 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 8 I C 2.562 178.673 176.117 -0.011 0.000 1.084 8 I CA 1.491 62.785 61.300 -0.010 0.000 1.365 8 I CB -0.612 37.385 38.000 -0.005 0.000 1.064 8 I HN 0.323 nan 8.210 nan 0.000 0.410 9 E N 1.440 121.634 120.200 -0.011 0.000 2.401 9 E HA -0.247 4.102 4.350 -0.000 0.000 0.199 9 E C 2.160 178.753 176.600 -0.011 0.000 1.023 9 E CA 1.480 57.874 56.400 -0.011 0.000 0.859 9 E CB 0.150 29.844 29.700 -0.009 0.000 0.780 9 E HN 0.490 nan 8.360 nan 0.000 0.523 10 K N 0.492 120.885 120.400 -0.012 0.000 2.168 10 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 10 K C 1.712 178.304 176.600 -0.013 0.000 1.049 10 K CA 1.006 57.286 56.287 -0.012 0.000 0.974 10 K CB -0.248 32.245 32.500 -0.012 0.000 0.792 10 K HN -0.005 nan 8.250 nan 0.000 0.463 11 E N 0.181 120.373 120.200 -0.013 0.000 2.385 11 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 11 E C 1.769 178.361 176.600 -0.013 0.000 1.013 11 E CA 1.596 57.988 56.400 -0.014 0.000 0.866 11 E CB 0.473 30.164 29.700 -0.015 0.000 0.832 11 E HN 0.700 nan 8.360 nan 0.000 0.500 12 T N -5.806 108.741 114.554 -0.012 0.000 2.980 12 T HA 0.271 4.621 4.350 -0.000 0.000 0.252 12 T C 1.393 176.085 174.700 -0.014 0.000 0.962 12 T CA 0.264 62.356 62.100 -0.013 0.000 0.932 12 T CB 0.599 69.460 68.868 -0.012 0.000 1.188 12 T HN 0.140 nan 8.240 nan 0.000 0.500 13 G N 1.340 110.132 108.800 -0.014 0.000 2.182 13 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.248 13 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.248 13 G C -0.290 174.600 174.900 -0.016 0.000 1.042 13 G CA 0.156 45.247 45.100 -0.014 0.000 0.775 13 G HN 0.757 nan 8.290 nan 0.000 0.501 14 K N -0.200 120.189 120.400 -0.017 0.000 2.345 14 K HA 0.748 5.068 4.320 -0.000 0.000 0.255 14 K C 0.278 176.867 176.600 -0.019 0.000 0.934 14 K CA 0.416 56.690 56.287 -0.022 0.000 0.801 14 K CB 1.356 33.838 32.500 -0.030 0.000 1.137 14 K HN 0.583 nan 8.250 nan 0.000 0.424 15 Q N 4.089 123.877 119.800 -0.019 0.000 2.402 15 Q HA 0.451 4.791 4.340 -0.000 0.000 0.238 15 Q C -0.700 175.291 176.000 -0.015 0.000 1.126 15 Q CA 0.116 55.910 55.803 -0.014 0.000 0.904 15 Q CB -0.369 28.361 28.738 -0.013 0.000 1.357 15 Q HN 0.585 nan 8.270 nan 0.000 0.491 16 L N 1.343 122.561 121.223 -0.009 0.000 2.422 16 L HA 0.686 5.026 4.340 -0.000 0.000 0.264 16 L C -0.610 176.268 176.870 0.013 0.000 0.984 16 L CA -1.480 53.358 54.840 -0.003 0.000 0.819 16 L CB 2.755 44.808 42.059 -0.010 0.000 1.330 16 L HN 0.413 nan 8.230 nan 0.000 0.410 17 V N 2.910 122.838 119.914 0.024 0.000 2.394 17 V HA 0.381 4.500 4.120 -0.000 0.000 0.282 17 V C 0.352 176.476 176.094 0.051 0.000 1.031 17 V CA -0.511 61.810 62.300 0.034 0.000 0.881 17 V CB 1.520 33.363 31.823 0.033 0.000 0.982 17 V HN 0.481 nan 8.190 nan 0.000 0.451 18 I N 4.058 124.663 120.570 0.057 0.000 2.588 18 I HA 0.088 4.258 4.170 -0.000 0.000 0.283 18 I C 1.227 177.384 176.117 0.067 0.000 1.119 18 I CA 0.540 61.887 61.300 0.078 0.000 1.419 18 I CB 0.819 38.884 38.000 0.108 0.000 1.394 18 I HN 0.771 nan 8.210 nan 0.000 0.562 19 Q N 4.594 124.433 119.800 0.065 0.000 2.422 19 Q HA 0.152 4.492 4.340 -0.000 0.000 0.255 19 Q C -0.466 175.551 176.000 0.027 0.000 0.864 19 Q CA 0.234 56.065 55.803 0.046 0.000 0.968 19 Q CB 0.968 29.738 28.738 0.052 0.000 1.130 19 Q HN 0.761 nan 8.270 nan 0.000 0.556 20 E N -0.394 119.819 120.200 0.022 0.000 2.412 20 E HA 0.563 4.912 4.350 -0.000 0.000 0.279 20 E C -1.351 175.214 176.600 -0.058 0.000 0.984 20 E CA -0.880 55.512 56.400 -0.014 0.000 0.788 20 E CB 1.849 31.540 29.700 -0.015 0.000 1.277 20 E HN -0.219 nan 8.360 nan 0.000 0.455 21 S N 1.693 117.316 115.700 -0.128 0.000 2.620 21 S HA 0.332 4.802 4.470 -0.000 0.000 0.244 21 S C -0.644 173.825 174.600 -0.219 0.000 1.192 21 S CA -0.722 57.296 58.200 -0.303 0.000 1.148 21 S CB 0.288 63.186 63.200 -0.503 0.000 1.106 21 S HN 0.406 nan 8.310 nan 0.000 0.474 22 I N 3.073 123.545 120.570 -0.163 0.000 2.304 22 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 22 I C 0.487 176.545 176.117 -0.100 0.000 1.018 22 I CA -0.506 60.733 61.300 -0.102 0.000 1.260 22 I CB 0.262 38.226 38.000 -0.060 0.000 1.390 22 I HN 0.498 nan 8.210 nan 0.000 0.475 23 L N 7.724 128.895 121.223 -0.087 0.000 2.361 23 L HA 0.600 4.939 4.340 -0.000 0.000 0.278 23 L C 0.089 176.921 176.870 -0.063 0.000 1.113 23 L CA -0.156 54.638 54.840 -0.077 0.000 0.849 23 L CB 0.182 42.200 42.059 -0.067 0.000 1.155 23 L HN 0.664 nan 8.230 nan 0.000 0.452 24 M N 3.592 123.151 119.600 -0.068 0.000 2.690 24 M HA 0.733 5.213 4.480 -0.000 0.000 0.302 24 M C -0.574 175.679 176.300 -0.077 0.000 1.234 24 M CA -0.647 54.616 55.300 -0.061 0.000 0.853 24 M CB 1.970 34.540 32.600 -0.050 0.000 1.748 24 M HN 0.544 nan 8.290 nan 0.000 0.469 25 L N 1.738 122.922 121.223 -0.064 0.000 2.454 25 L HA 0.345 4.685 4.340 -0.000 0.000 0.256 25 L C -1.387 175.432 176.870 -0.084 0.000 1.136 25 L CA -1.691 53.107 54.840 -0.070 0.000 0.804 25 L CB 0.187 42.217 42.059 -0.048 0.000 1.181 25 L HN 0.480 nan 8.230 nan 0.000 0.469 26 P HA -0.119 nan 4.420 nan 0.000 0.229 26 P C 1.018 178.293 177.300 -0.042 0.000 1.160 26 P CA 0.995 64.037 63.100 -0.096 0.000 0.777 26 P CB 0.311 31.959 31.700 -0.087 0.000 0.814 27 E N 0.726 120.907 120.200 -0.031 0.000 2.107 27 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 27 E C 1.869 178.464 176.600 -0.007 0.000 0.982 27 E CA 0.904 57.297 56.400 -0.013 0.000 0.809 27 E CB -0.092 29.601 29.700 -0.013 0.000 0.756 27 E HN 0.287 nan 8.360 nan 0.000 0.459 28 E N -0.316 119.874 120.200 -0.017 0.000 2.152 28 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 28 E C 2.107 178.708 176.600 0.002 0.000 0.983 28 E CA 0.995 57.389 56.400 -0.010 0.000 0.818 28 E CB 0.325 30.014 29.700 -0.018 0.000 0.758 28 E HN 0.168 nan 8.360 nan 0.000 0.467 29 V N 1.348 121.257 119.914 -0.009 0.000 2.407 29 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 29 V C 2.339 178.479 176.094 0.078 0.000 1.041 29 V CA 1.618 63.931 62.300 0.021 0.000 1.040 29 V CB -0.423 31.369 31.823 -0.051 0.000 0.671 29 V HN 0.234 nan 8.190 nan 0.000 0.455 30 E N 0.888 121.129 120.200 0.068 0.000 2.070 30 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 30 E C 2.339 178.982 176.600 0.071 0.000 1.004 30 E CA 2.142 58.597 56.400 0.091 0.000 0.805 30 E CB -0.158 29.581 29.700 0.066 0.000 0.744 30 E HN 0.685 nan 8.360 nan 0.000 0.451 31 E N -0.173 120.055 120.200 0.047 0.000 2.164 31 E HA -0.238 4.112 4.350 -0.000 0.000 0.206 31 E C 1.927 178.553 176.600 0.044 0.000 1.032 31 E CA 2.289 58.712 56.400 0.038 0.000 0.832 31 E CB -0.885 28.831 29.700 0.027 0.000 0.742 31 E HN 0.267 nan 8.360 nan 0.000 0.460 32 V N -1.231 118.716 119.914 0.056 0.000 3.621 32 V HA 0.249 4.369 4.120 -0.000 0.000 0.263 32 V C 2.189 178.323 176.094 0.067 0.000 1.272 32 V CA 0.797 63.130 62.300 0.055 0.000 1.080 32 V CB 0.389 32.244 31.823 0.054 0.000 0.816 32 V HN 0.539 nan 8.190 nan 0.000 0.451 33 I N 0.212 120.838 120.570 0.093 0.000 3.445 33 I HA 0.383 4.552 4.170 -0.000 0.000 0.288 33 I C 1.791 177.950 176.117 0.070 0.000 1.198 33 I CA 1.112 62.470 61.300 0.097 0.000 1.417 33 I CB 0.644 38.748 38.000 0.174 0.000 1.205 33 I HN 0.427 nan 8.210 nan 0.000 0.448 34 G N 1.906 110.757 108.800 0.084 0.000 2.141 34 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 34 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 34 G C -0.272 174.672 174.900 0.072 0.000 0.984 34 G CA -0.226 44.911 45.100 0.061 0.000 0.660 34 G HN 0.452 nan 8.290 nan 0.000 0.525 35 N N -0.031 118.748 118.700 0.133 0.000 2.558 35 N HA 0.350 5.090 4.740 -0.000 0.000 0.285 35 N C -0.487 175.207 175.510 0.308 0.000 1.112 35 N CA -0.725 52.428 53.050 0.172 0.000 0.857 35 N CB 1.542 40.085 38.487 0.094 0.000 1.376 35 N HN 0.289 nan 8.380 nan 0.000 0.526 36 K N 3.788 124.305 120.400 0.196 0.000 2.382 36 K HA 0.162 4.482 4.320 -0.000 0.000 0.286 36 K C -2.014 174.698 176.600 0.185 0.000 1.062 36 K CA -1.082 55.294 56.287 0.148 0.000 1.000 36 K CB 0.393 32.938 32.500 0.076 0.000 0.954 36 K HN 0.306 nan 8.250 nan 0.000 0.470 37 P HA 0.053 nan 4.420 nan 0.000 0.273 37 P C 0.542 177.814 177.300 -0.047 0.000 1.250 37 P CA 0.071 63.158 63.100 -0.023 0.000 0.793 37 P CB 0.631 31.841 31.700 -0.817 0.000 1.011 38 E N 0.770 120.951 120.200 -0.030 0.000 1.993 38 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 38 E C 1.305 177.858 176.600 -0.078 0.000 0.999 38 E CA 1.506 57.891 56.400 -0.026 0.000 0.850 38 E CB -1.113 28.590 29.700 0.005 0.000 0.796 38 E HN 0.550 nan 8.360 nan 0.000 0.482 39 S N 0.012 115.647 115.700 -0.108 0.000 2.713 39 S HA 0.354 4.824 4.470 -0.000 0.000 0.277 39 S C -0.534 173.968 174.600 -0.163 0.000 1.168 39 S CA -0.465 57.671 58.200 -0.106 0.000 0.994 39 S CB 0.342 63.498 63.200 -0.075 0.000 1.054 39 S HN 0.478 nan 8.310 nan 0.000 0.555 40 D N 1.071 121.395 120.400 -0.126 0.000 2.419 40 D HA 0.192 4.832 4.640 -0.000 0.000 0.236 40 D C -0.203 175.995 176.300 -0.171 0.000 1.165 40 D CA 0.818 54.737 54.000 -0.135 0.000 0.882 40 D CB 0.210 40.956 40.800 -0.089 0.000 1.201 40 D HN 0.359 nan 8.370 nan 0.000 0.443 41 I N 1.014 121.475 120.570 -0.183 0.000 2.646 41 I HA 0.238 4.408 4.170 -0.000 0.000 0.299 41 I C -0.305 175.757 176.117 -0.093 0.000 1.036 41 I CA -0.923 60.271 61.300 -0.176 0.000 1.074 41 I CB 1.673 39.492 38.000 -0.302 0.000 1.258 41 I HN -0.001 nan 8.210 nan 0.000 0.430 42 L N 5.837 127.038 121.223 -0.037 0.000 2.264 42 L HA 0.370 4.709 4.340 -0.000 0.000 0.289 42 L C -0.460 176.401 176.870 -0.015 0.000 1.044 42 L CA -0.805 53.987 54.840 -0.079 0.000 0.807 42 L CB 1.372 43.346 42.059 -0.142 0.000 1.192 42 L HN 0.263 nan 8.230 nan 0.000 0.425 43 V N 2.962 122.838 119.914 -0.063 0.000 2.299 43 V HA 0.097 4.216 4.120 -0.000 0.000 0.255 43 V C -0.100 175.977 176.094 -0.028 0.000 1.100 43 V CA -0.629 61.683 62.300 0.020 0.000 0.938 43 V CB -0.684 31.149 31.823 0.017 0.000 1.139 43 V HN 0.551 nan 8.190 nan 0.000 0.490 44 H N 2.178 121.267 119.070 0.032 0.000 2.819 44 H HA 0.456 5.012 4.556 -0.000 0.000 0.303 44 H C 0.459 175.810 175.328 0.040 0.000 1.058 44 H CA 0.149 56.216 56.048 0.032 0.000 1.471 44 H CB 0.510 30.293 29.762 0.033 0.000 1.480 44 H HN 0.572 nan 8.280 nan 0.000 0.517 45 T N 2.485 117.112 114.554 0.121 0.000 2.812 45 T HA 0.732 5.081 4.350 -0.000 0.000 0.282 45 T C -0.206 174.555 174.700 0.102 0.000 0.990 45 T CA -0.844 61.315 62.100 0.100 0.000 0.960 45 T CB 1.441 70.350 68.868 0.068 0.000 0.948 45 T HN 0.716 nan 8.240 nan 0.000 0.438 46 A N 2.634 125.519 122.820 0.108 0.000 2.423 46 A HA 0.819 5.139 4.320 -0.000 0.000 0.304 46 A C -1.804 175.875 177.584 0.158 0.000 1.104 46 A CA -0.827 51.277 52.037 0.113 0.000 0.757 46 A CB 1.382 20.429 19.000 0.078 0.000 1.313 46 A HN 0.815 nan 8.150 nan 0.000 0.423 47 Y N 1.114 121.426 120.300 0.021 0.000 2.364 47 Y HA 0.493 5.044 4.550 0.000 0.000 0.340 47 Y C -0.691 175.218 175.900 0.014 0.000 0.975 47 Y CA -1.027 57.083 58.100 0.016 0.000 1.089 47 Y CB 1.648 40.116 38.460 0.014 0.000 1.192 47 Y HN 0.637 nan 8.280 nan 0.000 0.454 48 D N 5.212 125.169 120.400 -0.738 0.000 2.456 48 D HA 0.060 4.700 4.640 -0.000 0.000 0.219 48 D C -0.718 175.061 176.300 -0.869 0.000 1.126 48 D CA -0.238 53.413 54.000 -0.582 0.000 0.890 48 D CB 0.662 41.275 40.800 -0.311 0.000 1.025 48 D HN 0.616 nan 8.370 nan 0.000 0.511 49 E N 2.159 122.001 120.200 -0.597 0.000 1.999 49 E HA 0.122 4.471 4.350 -0.000 0.000 0.296 49 E C 0.167 176.682 176.600 -0.141 0.000 1.187 49 E CA 0.031 56.251 56.400 -0.300 0.000 1.229 49 E CB -0.639 29.074 29.700 0.020 0.000 1.131 49 E HN 0.381 nan 8.360 nan 0.000 0.478 50 S N -0.222 115.385 115.700 -0.155 0.000 1.766 50 S HA -0.116 4.354 4.470 -0.000 0.000 0.211 50 S C 1.357 175.917 174.600 -0.067 0.000 0.790 50 S CA 0.255 58.409 58.200 -0.077 0.000 1.562 50 S CB -0.636 62.523 63.200 -0.069 0.000 1.003 50 S HN 0.316 nan 8.310 nan 0.000 0.425 51 T N -0.809 113.682 114.554 -0.105 0.000 3.000 51 T HA 0.257 4.607 4.350 -0.000 0.000 0.248 51 T C 0.337 175.012 174.700 -0.041 0.000 1.034 51 T CA 1.253 63.313 62.100 -0.067 0.000 1.060 51 T CB -0.201 68.624 68.868 -0.072 0.000 0.983 51 T HN 0.399 nan 8.240 nan 0.000 0.482 52 D N 1.087 121.440 120.400 -0.078 0.000 2.760 52 D HA -0.046 4.593 4.640 -0.000 0.000 0.244 52 D C -0.263 176.100 176.300 0.105 0.000 1.123 52 D CA 1.491 55.536 54.000 0.075 0.000 0.719 52 D CB -1.454 39.423 40.800 0.128 0.000 1.045 52 D HN 1.007 nan 8.370 nan 0.000 0.426 53 E N 0.624 120.841 120.200 0.029 0.000 2.314 53 E HA 0.583 4.933 4.350 -0.000 0.000 0.272 53 E C -0.384 176.279 176.600 0.105 0.000 0.884 53 E CA -0.882 55.561 56.400 0.071 0.000 0.753 53 E CB 0.682 30.393 29.700 0.018 0.000 1.213 53 E HN 0.220 nan 8.360 nan 0.000 0.432 54 N N 1.109 119.895 118.700 0.144 0.000 2.415 54 N HA 0.313 5.053 4.740 -0.000 0.000 0.246 54 N C -0.610 174.956 175.510 0.093 0.000 1.078 54 N CA -0.316 52.829 53.050 0.158 0.000 0.942 54 N CB 1.468 40.035 38.487 0.134 0.000 1.140 54 N HN 0.378 nan 8.380 nan 0.000 0.501 55 V N 4.020 123.982 119.914 0.080 0.000 2.432 55 V HA 0.301 4.420 4.120 -0.000 0.000 0.271 55 V C 0.470 176.608 176.094 0.074 0.000 1.046 55 V CA -0.129 62.205 62.300 0.056 0.000 0.945 55 V CB 0.184 32.025 31.823 0.029 0.000 0.992 55 V HN 0.521 nan 8.190 nan 0.000 0.471 56 M N 5.429 125.074 119.600 0.075 0.000 2.321 56 M HA 0.713 5.193 4.480 -0.000 0.000 0.315 56 M C -0.604 175.756 176.300 0.100 0.000 1.052 56 M CA -0.337 55.021 55.300 0.096 0.000 0.936 56 M CB 1.943 34.600 32.600 0.095 0.000 1.639 56 M HN 0.528 nan 8.290 nan 0.000 0.433 57 L N 3.749 125.047 121.223 0.126 0.000 2.319 57 L HA 0.845 5.185 4.340 -0.000 0.000 0.281 57 L C -1.315 175.673 176.870 0.197 0.000 1.005 57 L CA -0.804 54.102 54.840 0.109 0.000 0.828 57 L CB 0.844 42.923 42.059 0.033 0.000 1.227 57 L HN 0.733 nan 8.230 nan 0.000 0.415 58 L N 3.668 125.023 121.223 0.220 0.000 2.275 58 L HA 0.858 5.197 4.340 -0.000 0.000 0.288 58 L C 0.941 177.968 176.870 0.262 0.000 1.046 58 L CA -0.112 54.889 54.840 0.267 0.000 0.805 58 L CB 1.823 44.070 42.059 0.313 0.000 1.193 58 L HN 0.913 nan 8.230 nan 0.000 0.426 59 T N -1.442 113.238 114.554 0.210 0.000 2.831 59 T HA 0.680 5.030 4.350 -0.000 0.000 0.287 59 T C 0.037 174.770 174.700 0.055 0.000 1.070 59 T CA -0.571 61.617 62.100 0.146 0.000 1.010 59 T CB 1.370 70.283 68.868 0.076 0.000 1.264 59 T HN 0.532 nan 8.240 nan 0.000 0.532 60 S N 0.677 116.396 115.700 0.031 0.000 2.600 60 S HA 0.259 4.729 4.470 -0.000 0.000 0.265 60 S C 0.186 174.793 174.600 0.011 0.000 1.325 60 S CA -0.710 57.477 58.200 -0.022 0.000 1.002 60 S CB 0.035 63.231 63.200 -0.006 0.000 0.921 60 S HN 0.844 nan 8.310 nan 0.000 0.554 61 D N 0.439 120.829 120.400 -0.017 0.000 2.383 61 D HA 0.067 4.707 4.640 -0.000 0.000 0.233 61 D C 1.656 177.966 176.300 0.017 0.000 1.233 61 D CA 0.811 54.806 54.000 -0.008 0.000 0.881 61 D CB 0.532 41.318 40.800 -0.024 0.000 1.212 61 D HN 0.698 nan 8.370 nan 0.000 0.467 62 A N 3.959 126.787 122.820 0.014 0.000 1.883 62 A HA -0.253 4.067 4.320 -0.000 0.000 0.232 62 A C -0.291 177.310 177.584 0.027 0.000 1.671 62 A CA 3.052 55.103 52.037 0.024 0.000 0.748 62 A CB -2.291 16.714 19.000 0.008 0.000 0.850 62 A HN 0.717 nan 8.150 nan 0.000 0.488 63 P HA 0.024 nan 4.420 nan 0.000 0.214 63 P C 0.612 177.922 177.300 0.018 0.000 1.163 63 P CA 2.129 65.237 63.100 0.014 0.000 0.889 63 P CB -0.499 31.206 31.700 0.008 0.000 0.790 64 E N -0.705 119.506 120.200 0.018 0.000 2.035 64 E HA 0.444 4.794 4.350 -0.000 0.000 0.271 64 E C -0.249 176.368 176.600 0.028 0.000 0.953 64 E CA -0.851 55.561 56.400 0.020 0.000 0.777 64 E CB -1.235 28.476 29.700 0.018 0.000 1.104 64 E HN 0.430 nan 8.360 nan 0.000 0.408 65 Y N 0.461 120.777 120.300 0.027 0.000 2.530 65 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 65 Y C 0.775 176.683 175.900 0.014 0.000 1.247 65 Y CA -0.339 57.775 58.100 0.023 0.000 1.727 65 Y CB -0.988 37.477 38.460 0.009 0.000 1.613 65 Y HN 0.940 nan 8.280 nan 0.000 0.464 66 K N 4.528 124.948 120.400 0.033 0.000 2.358 66 K HA 0.699 5.019 4.320 -0.000 0.000 0.260 66 K C -3.177 173.474 176.600 0.085 0.000 0.956 66 K CA -2.084 54.232 56.287 0.048 0.000 0.834 66 K CB 1.125 33.658 32.500 0.055 0.000 1.102 66 K HN 0.521 nan 8.250 nan 0.000 0.431 67 P HA 0.276 nan 4.420 nan 0.000 0.269 67 P C -0.132 177.290 177.300 0.204 0.000 1.215 67 P CA -0.012 63.146 63.100 0.096 0.000 0.780 67 P CB 0.613 32.337 31.700 0.041 0.000 0.898 68 W N 2.432 123.729 121.300 -0.005 0.000 5.070 68 W HA 0.513 5.173 4.660 -0.001 0.000 0.176 68 W C -0.890 175.633 176.519 0.006 0.000 1.077 68 W CA 0.785 58.133 57.345 0.005 0.000 1.880 68 W CB 0.349 29.818 29.460 0.014 0.000 0.615 68 W HN 0.430 nan 8.180 nan 0.000 1.044 69 A N 1.468 124.408 122.820 0.199 0.000 2.587 69 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 69 A C -2.324 175.309 177.584 0.082 0.000 1.087 69 A CA -0.569 51.478 52.037 0.017 0.000 0.692 69 A CB 1.388 20.398 19.000 0.016 0.000 1.291 69 A HN 0.275 nan 8.150 nan 0.000 0.407 70 L N 1.809 123.047 121.223 0.024 0.000 2.406 70 L HA 0.717 5.057 4.340 -0.000 0.000 0.272 70 L C -1.709 175.180 176.870 0.031 0.000 0.980 70 L CA -0.727 54.134 54.840 0.035 0.000 0.831 70 L CB 1.727 43.792 42.059 0.009 0.000 1.253 70 L HN 0.546 nan 8.230 nan 0.000 0.406 71 V N 5.810 125.755 119.914 0.051 0.000 2.495 71 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 71 V C -0.023 176.095 176.094 0.040 0.000 1.031 71 V CA -0.409 61.918 62.300 0.045 0.000 0.871 71 V CB 1.959 33.820 31.823 0.063 0.000 0.988 71 V HN 0.575 nan 8.190 nan 0.000 0.432 72 I N 4.104 124.691 120.570 0.029 0.000 2.388 72 I HA 0.364 4.534 4.170 -0.000 0.000 0.281 72 I C 0.116 176.252 176.117 0.032 0.000 1.046 72 I CA -0.124 61.193 61.300 0.028 0.000 1.187 72 I CB 1.287 39.295 38.000 0.014 0.000 1.351 72 I HN 0.690 nan 8.210 nan 0.000 0.472 73 Q N 5.552 125.378 119.800 0.044 0.000 2.293 73 Q HA 0.182 4.521 4.340 -0.000 0.000 0.251 73 Q C -0.893 175.137 176.000 0.050 0.000 0.930 73 Q CA -0.486 55.345 55.803 0.046 0.000 0.893 73 Q CB 1.271 30.041 28.738 0.053 0.000 1.215 73 Q HN 0.657 nan 8.270 nan 0.000 0.425 74 D N 0.610 121.036 120.400 0.043 0.000 2.525 74 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 74 D C 0.453 176.783 176.300 0.050 0.000 1.072 74 D CA -0.270 53.757 54.000 0.045 0.000 1.067 74 D CB 0.526 41.343 40.800 0.030 0.000 1.282 74 D HN 0.546 nan 8.370 nan 0.000 0.587 75 S N -0.457 115.274 115.700 0.051 0.000 2.465 75 S HA -0.187 4.283 4.470 -0.000 0.000 0.241 75 S C 1.144 175.764 174.600 0.033 0.000 1.000 75 S CA 0.786 59.016 58.200 0.049 0.000 0.964 75 S CB -0.469 62.760 63.200 0.048 0.000 0.763 75 S HN 0.434 nan 8.310 nan 0.000 0.512 76 N N 1.305 120.022 118.700 0.028 0.000 2.278 76 N HA 0.203 4.943 4.740 -0.000 0.000 0.181 76 N C 1.590 177.113 175.510 0.022 0.000 1.023 76 N CA 1.315 54.378 53.050 0.021 0.000 0.862 76 N CB -0.154 38.344 38.487 0.018 0.000 1.003 76 N HN 0.625 nan 8.380 nan 0.000 0.431 77 G N -0.967 107.848 108.800 0.026 0.000 2.421 77 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.188 77 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.188 77 G C 0.175 175.090 174.900 0.025 0.000 1.001 77 G CA 0.287 45.403 45.100 0.026 0.000 0.693 77 G HN 0.621 nan 8.290 nan 0.000 0.479 78 E N 1.399 121.612 120.200 0.021 0.000 2.465 78 E HA 0.415 4.765 4.350 -0.000 0.000 0.260 78 E C 0.053 176.665 176.600 0.021 0.000 0.980 78 E CA 0.338 56.749 56.400 0.019 0.000 0.927 78 E CB 0.003 29.711 29.700 0.015 0.000 0.934 78 E HN 0.481 nan 8.360 nan 0.000 0.459 79 N N 1.234 119.946 118.700 0.021 0.000 2.421 79 N HA 0.472 5.212 4.740 -0.000 0.000 0.285 79 N C -0.142 175.378 175.510 0.016 0.000 1.027 79 N CA -0.107 52.957 53.050 0.024 0.000 0.918 79 N CB 1.757 40.262 38.487 0.030 0.000 1.152 79 N HN 0.665 nan 8.380 nan 0.000 0.485 80 K N 2.631 123.040 120.400 0.015 0.000 2.222 80 K HA 0.272 4.592 4.320 -0.000 0.000 0.243 80 K C 0.423 177.025 176.600 0.003 0.000 1.160 80 K CA -0.296 55.994 56.287 0.006 0.000 1.090 80 K CB -1.127 31.375 32.500 0.003 0.000 1.694 80 K HN 0.589 nan 8.250 nan 0.000 0.361 81 I N 1.265 121.835 120.570 0.001 0.000 2.529 81 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 81 I C 0.558 176.657 176.117 -0.031 0.000 1.082 81 I CA -0.148 61.149 61.300 -0.006 0.000 1.406 81 I CB 1.394 39.392 38.000 -0.002 0.000 1.405 81 I HN 0.447 nan 8.210 nan 0.000 0.548 82 K N 6.670 127.043 120.400 -0.044 0.000 2.507 82 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 82 K C -0.548 175.978 176.600 -0.123 0.000 0.943 82 K CA -0.702 55.543 56.287 -0.069 0.000 0.808 82 K CB 1.630 34.102 32.500 -0.047 0.000 1.142 82 K HN 0.596 nan 8.250 nan 0.000 0.426 83 M N 4.469 123.969 119.600 -0.167 0.000 2.242 83 M HA 0.437 4.917 4.480 -0.000 0.000 0.344 83 M C -0.736 175.439 176.300 -0.208 0.000 1.140 83 M CA 0.343 55.482 55.300 -0.268 0.000 1.160 83 M CB -0.416 32.021 32.600 -0.271 0.000 1.491 83 M HN 0.699 nan 8.290 nan 0.000 0.459 84 L N 0.000 121.071 121.223 -0.253 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.754 54.840 -0.144 0.000 0.813 84 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502