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 1twj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYKVKVYVSL KESVLDPQGS AVQHALHSMT YNEVQDVRIG KYMELTIEKS DATA SEQUENCE DRDLDVLVKE MCEKLLANTV IEDYRYEVEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.110 176.300 -0.317 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 Y N 0.889 121.200 120.300 0.018 0.000 2.358 2 Y HA 0.367 4.918 4.550 0.003 0.000 0.324 2 Y C -0.124 175.794 175.900 0.030 0.000 1.123 2 Y CA -0.949 57.169 58.100 0.030 0.000 1.067 2 Y CB 1.603 40.083 38.460 0.033 0.000 1.230 2 Y HN 0.325 nan 8.280 nan 0.000 0.429 3 K N 3.583 124.104 120.400 0.203 0.000 2.284 3 K HA 0.503 4.824 4.320 0.002 0.000 0.287 3 K C -0.965 175.731 176.600 0.160 0.000 1.081 3 K CA -0.330 56.039 56.287 0.137 0.000 0.910 3 K CB 1.066 33.631 32.500 0.107 0.000 1.088 3 K HN 0.420 nan 8.250 nan 0.000 0.478 4 V N 4.272 124.258 119.914 0.119 0.000 2.409 4 V HA 0.313 4.435 4.120 0.002 0.000 0.291 4 V C -0.135 176.014 176.094 0.091 0.000 1.020 4 V CA -0.930 61.440 62.300 0.118 0.000 0.848 4 V CB 1.535 33.379 31.823 0.035 0.000 0.990 4 V HN 0.498 nan 8.190 nan 0.000 0.430 5 K N 3.507 124.001 120.400 0.156 0.000 2.265 5 K HA 0.694 5.015 4.320 0.002 0.000 0.267 5 K C -0.987 175.635 176.600 0.037 0.000 0.994 5 K CA -0.384 55.943 56.287 0.066 0.000 0.860 5 K CB 2.055 34.639 32.500 0.140 0.000 1.099 5 K HN 0.502 nan 8.250 nan 0.000 0.448 6 V N 4.186 124.039 119.914 -0.102 0.000 2.435 6 V HA 0.333 4.454 4.120 0.002 0.000 0.290 6 V C -1.073 174.935 176.094 -0.144 0.000 1.030 6 V CA -0.823 61.484 62.300 0.012 0.000 0.881 6 V CB 0.792 32.594 31.823 -0.035 0.000 0.983 6 V HN 0.594 nan 8.190 nan 0.000 0.445 7 Y N 3.214 123.631 120.300 0.195 0.000 2.464 7 Y HA 0.567 5.118 4.550 0.001 0.000 0.326 7 Y C -0.014 175.977 175.900 0.151 0.000 0.969 7 Y CA -0.819 57.360 58.100 0.131 0.000 1.270 7 Y CB 1.655 40.148 38.460 0.056 0.000 1.103 7 Y HN 0.402 nan 8.280 nan 0.000 0.491 8 V N 2.467 122.517 119.914 0.227 0.000 2.427 8 V HA 0.362 4.484 4.120 0.002 0.000 0.286 8 V C 0.385 176.566 176.094 0.144 0.000 1.034 8 V CA -0.096 62.315 62.300 0.186 0.000 0.893 8 V CB 1.418 33.313 31.823 0.119 0.000 0.982 8 V HN 0.892 nan 8.190 nan 0.000 0.452 9 S N 3.471 119.243 115.700 0.120 0.000 2.931 9 S HA 0.544 5.015 4.470 0.002 0.000 0.251 9 S C -0.003 174.633 174.600 0.061 0.000 1.078 9 S CA -0.189 58.061 58.200 0.084 0.000 0.835 9 S CB 0.515 63.756 63.200 0.069 0.000 0.798 9 S HN 0.522 nan 8.310 nan 0.000 0.495 10 L N 1.386 122.644 121.223 0.058 0.000 5.722 10 L HA -0.023 4.318 4.340 0.002 0.000 0.235 10 L C -1.460 175.430 176.870 0.034 0.000 1.180 10 L CA -0.499 54.367 54.840 0.043 0.000 0.648 10 L CB 0.409 42.488 42.059 0.034 0.000 1.379 10 L HN 0.217 nan 8.230 nan 0.000 0.128 11 K N 2.911 123.329 120.400 0.030 0.000 2.414 11 K HA 0.038 4.359 4.320 0.002 0.000 0.272 11 K C 0.766 177.375 176.600 0.015 0.000 0.993 11 K CA 0.005 56.304 56.287 0.021 0.000 0.964 11 K CB 0.523 33.035 32.500 0.019 0.000 0.925 11 K HN 0.474 nan 8.250 nan 0.000 0.487 12 E N 0.532 120.738 120.200 0.009 0.000 2.472 12 E HA -0.119 4.232 4.350 0.002 0.000 0.200 12 E C 0.818 177.421 176.600 0.006 0.000 1.046 12 E CA 0.826 57.230 56.400 0.006 0.000 0.871 12 E CB 0.070 29.771 29.700 0.002 0.000 0.806 12 E HN 0.545 nan 8.360 nan 0.000 0.533 13 S N -0.382 115.322 115.700 0.007 0.000 2.597 13 S HA 0.179 4.651 4.470 0.002 0.000 0.224 13 S C 0.343 174.948 174.600 0.009 0.000 0.955 13 S CA -0.542 57.662 58.200 0.007 0.000 0.933 13 S CB 0.379 63.582 63.200 0.006 0.000 0.788 13 S HN -0.106 nan 8.310 nan 0.000 0.488 14 V N 1.940 121.861 119.914 0.011 0.000 2.680 14 V HA 0.462 4.583 4.120 0.002 0.000 0.309 14 V C -0.071 176.030 176.094 0.011 0.000 1.052 14 V CA -1.057 61.250 62.300 0.012 0.000 0.908 14 V CB 1.920 33.752 31.823 0.015 0.000 1.001 14 V HN 0.421 nan 8.190 nan 0.000 0.431 15 L N 2.425 123.653 121.223 0.010 0.000 2.453 15 L HA 0.457 4.799 4.340 0.002 0.000 0.261 15 L C -0.066 176.811 176.870 0.011 0.000 1.179 15 L CA -0.145 54.700 54.840 0.009 0.000 0.813 15 L CB 0.514 42.577 42.059 0.007 0.000 1.110 15 L HN 0.593 nan 8.230 nan 0.000 0.466 16 D N 1.159 121.565 120.400 0.010 0.000 2.434 16 D HA 0.268 4.909 4.640 0.002 0.000 0.275 16 D C -1.871 174.435 176.300 0.009 0.000 1.172 16 D CA -1.878 52.129 54.000 0.012 0.000 0.916 16 D CB 1.392 42.200 40.800 0.013 0.000 1.041 16 D HN 0.108 nan 8.370 nan 0.000 0.501 17 P HA -0.170 nan 4.420 nan 0.000 0.215 17 P C 1.362 178.667 177.300 0.008 0.000 1.153 17 P CA 1.025 64.129 63.100 0.006 0.000 0.853 17 P CB 0.300 32.004 31.700 0.005 0.000 0.788 18 Q N -0.373 119.434 119.800 0.012 0.000 2.181 18 Q HA -0.127 4.214 4.340 0.002 0.000 0.205 18 Q C 2.074 178.083 176.000 0.015 0.000 0.980 18 Q CA 1.976 57.788 55.803 0.015 0.000 0.862 18 Q CB -0.929 27.820 28.738 0.017 0.000 0.905 18 Q HN 0.202 nan 8.270 nan 0.000 0.429 19 G N -0.452 108.355 108.800 0.012 0.000 2.394 19 G HA2 -0.174 3.788 3.960 0.002 0.000 0.215 19 G HA3 -0.174 3.788 3.960 0.002 0.000 0.215 19 G C 1.463 176.364 174.900 0.002 0.000 1.165 19 G CA 0.650 45.754 45.100 0.008 0.000 0.784 19 G HN 0.349 nan 8.290 nan 0.000 0.535 20 S N 1.108 116.810 115.700 0.003 0.000 2.383 20 S HA -0.078 4.393 4.470 0.002 0.000 0.229 20 S C 2.763 177.375 174.600 0.020 0.000 1.030 20 S CA 1.260 59.461 58.200 0.001 0.000 1.002 20 S CB -0.349 62.851 63.200 0.001 0.000 0.829 20 S HN 0.583 nan 8.310 nan 0.000 0.467 21 A N 1.036 123.871 122.820 0.025 0.000 1.877 21 A HA -0.060 4.261 4.320 0.002 0.000 0.216 21 A C 2.348 179.971 177.584 0.065 0.000 1.186 21 A CA 1.596 53.664 52.037 0.051 0.000 0.620 21 A CB -0.973 18.049 19.000 0.036 0.000 0.822 21 A HN 0.343 nan 8.150 nan 0.000 0.443 22 V N 0.091 120.024 119.914 0.031 0.000 2.343 22 V HA -0.319 3.802 4.120 0.002 0.000 0.247 22 V C 2.732 178.821 176.094 -0.009 0.000 1.051 22 V CA 2.345 64.656 62.300 0.018 0.000 1.036 22 V CB -0.762 31.067 31.823 0.010 0.000 0.654 22 V HN 0.748 nan 8.190 nan 0.000 0.451 23 Q N -0.430 119.346 119.800 -0.040 0.000 2.061 23 Q HA -0.310 4.031 4.340 0.002 0.000 0.204 23 Q C 2.293 178.176 176.000 -0.195 0.000 0.984 23 Q CA 2.450 58.162 55.803 -0.151 0.000 0.846 23 Q CB -0.241 28.388 28.738 -0.182 0.000 0.902 23 Q HN 0.839 nan 8.270 nan 0.000 0.421 24 H N -0.073 118.913 119.070 -0.140 0.000 2.319 24 H HA -0.127 4.430 4.556 0.003 0.000 0.297 24 H C 1.727 177.057 175.328 0.003 0.000 1.097 24 H CA 2.342 58.355 56.048 -0.059 0.000 1.285 24 H CB -0.358 29.396 29.762 -0.012 0.000 1.368 24 H HN 0.368 nan 8.280 nan 0.000 0.495 25 A N 0.538 123.303 122.820 -0.091 0.000 1.908 25 A HA -0.132 4.189 4.320 0.002 0.000 0.218 25 A C 2.630 180.175 177.584 -0.064 0.000 1.181 25 A CA 1.696 53.670 52.037 -0.105 0.000 0.627 25 A CB -0.943 18.060 19.000 0.005 0.000 0.818 25 A HN 0.495 nan 8.150 nan 0.000 0.445 26 L N -1.760 119.462 121.223 -0.002 0.000 2.093 26 L HA -0.198 4.144 4.340 0.002 0.000 0.208 26 L C 2.535 179.502 176.870 0.163 0.000 1.085 26 L CA 1.553 56.472 54.840 0.131 0.000 0.755 26 L CB -0.715 41.419 42.059 0.125 0.000 0.904 26 L HN 0.543 nan 8.230 nan 0.000 0.435 27 H N -1.215 117.838 119.070 -0.028 0.000 2.387 27 H HA -0.119 4.439 4.556 0.002 0.000 0.299 27 H C 2.467 177.715 175.328 -0.133 0.000 1.090 27 H CA 1.008 57.024 56.048 -0.054 0.000 1.332 27 H CB 0.291 30.033 29.762 -0.034 0.000 1.386 27 H HN 0.277 nan 8.280 nan 0.000 0.516 28 S N 0.481 116.124 115.700 -0.096 0.000 2.402 28 S HA -0.100 4.372 4.470 0.002 0.000 0.229 28 S C 1.868 176.389 174.600 -0.131 0.000 1.021 28 S CA 0.842 58.950 58.200 -0.154 0.000 0.974 28 S CB -0.019 63.030 63.200 -0.252 0.000 0.800 28 S HN 0.372 nan 8.310 nan 0.000 0.484 29 M N 1.494 121.017 119.600 -0.128 0.000 2.659 29 M HA 0.018 4.499 4.480 0.002 0.000 0.243 29 M C 1.168 177.168 176.300 -0.501 0.000 1.111 29 M CA 1.128 56.286 55.300 -0.237 0.000 1.070 29 M CB -0.612 31.919 32.600 -0.115 0.000 1.525 29 M HN 0.607 nan 8.290 nan 0.000 0.517 30 T N -4.758 109.607 114.554 -0.314 0.000 5.979 30 T HA -0.246 4.106 4.350 0.002 0.000 0.273 30 T C -0.090 174.472 174.700 -0.231 0.000 2.195 30 T CA 0.720 62.650 62.100 -0.282 0.000 3.693 30 T CB -2.627 66.059 68.868 -0.303 0.000 0.944 30 T HN 0.602 nan 8.240 nan 0.000 1.117 31 Y N 2.041 122.367 120.300 0.043 0.000 2.971 31 Y HA 0.503 5.054 4.550 0.002 0.000 0.384 31 Y C 2.154 178.136 175.900 0.137 0.000 1.166 31 Y CA -0.024 58.114 58.100 0.064 0.000 1.973 31 Y CB -0.858 37.637 38.460 0.059 0.000 2.082 31 Y HN 0.654 nan 8.280 nan 0.000 0.420 32 N N 0.909 119.681 118.700 0.121 0.000 2.520 32 N HA -0.158 4.583 4.740 0.002 0.000 0.185 32 N C 1.504 177.038 175.510 0.039 0.000 1.068 32 N CA 1.201 54.192 53.050 -0.097 0.000 0.911 32 N CB -0.262 38.062 38.487 -0.271 0.000 0.961 32 N HN 0.555 nan 8.380 nan 0.000 0.446 33 E N 0.133 120.398 120.200 0.109 0.000 2.526 33 E HA -0.002 4.349 4.350 0.002 0.000 0.198 33 E C -0.362 176.314 176.600 0.126 0.000 1.091 33 E CA 0.157 56.613 56.400 0.093 0.000 0.880 33 E CB -0.748 28.995 29.700 0.073 0.000 0.873 33 E HN 0.388 nan 8.360 nan 0.000 0.527 34 V N 2.220 122.261 119.914 0.212 0.000 2.372 34 V HA 0.135 4.256 4.120 0.002 0.000 0.261 34 V C 1.700 177.911 176.094 0.194 0.000 1.055 34 V CA 0.767 63.168 62.300 0.168 0.000 0.930 34 V CB 0.310 32.211 31.823 0.130 0.000 1.031 34 V HN 0.408 nan 8.190 nan 0.000 0.479 35 Q N 3.231 123.097 119.800 0.110 0.000 2.311 35 Q HA 0.074 4.415 4.340 0.002 0.000 0.203 35 Q C 0.722 176.757 176.000 0.059 0.000 0.954 35 Q CA 1.596 57.456 55.803 0.094 0.000 0.885 35 Q CB 0.149 28.922 28.738 0.060 0.000 0.963 35 Q HN 0.910 nan 8.270 nan 0.000 0.471 36 D N -3.325 117.092 120.400 0.029 0.000 2.683 36 D HA 0.471 5.112 4.640 0.002 0.000 0.246 36 D C -1.961 174.335 176.300 -0.007 0.000 1.238 36 D CA -0.226 53.778 54.000 0.006 0.000 0.759 36 D CB 1.945 42.752 40.800 0.012 0.000 1.349 36 D HN 0.092 nan 8.370 nan 0.000 0.426 37 V N 2.348 122.255 119.914 -0.012 0.000 2.567 37 V HA 0.604 4.725 4.120 0.002 0.000 0.298 37 V C -0.871 175.222 176.094 -0.001 0.000 1.047 37 V CA -0.779 61.515 62.300 -0.010 0.000 0.880 37 V CB 1.676 33.486 31.823 -0.020 0.000 1.009 37 V HN 0.466 nan 8.190 nan 0.000 0.429 38 R N 4.790 125.293 120.500 0.004 0.000 2.494 38 R HA 0.687 5.029 4.340 0.002 0.000 0.305 38 R C -1.003 175.308 176.300 0.018 0.000 0.959 38 R CA -0.544 55.563 56.100 0.011 0.000 0.864 38 R CB 2.387 32.694 30.300 0.011 0.000 1.159 38 R HN 0.628 nan 8.270 nan 0.000 0.446 39 I N 1.129 121.713 120.570 0.024 0.000 2.441 39 I HA 0.562 4.734 4.170 0.002 0.000 0.295 39 I C 0.828 176.972 176.117 0.045 0.000 0.994 39 I CA -0.657 60.663 61.300 0.033 0.000 1.144 39 I CB 2.163 40.181 38.000 0.031 0.000 1.314 39 I HN 0.588 nan 8.210 nan 0.000 0.445 40 G N 4.446 113.282 108.800 0.061 0.000 3.015 40 G HA2 0.610 4.571 3.960 0.002 0.000 0.281 40 G HA3 0.610 4.571 3.960 0.002 0.000 0.281 40 G C -1.355 173.601 174.900 0.094 0.000 1.386 40 G CA -0.706 44.442 45.100 0.079 0.000 0.959 40 G HN 0.459 nan 8.290 nan 0.000 0.522 41 K N 0.024 120.487 120.400 0.105 0.000 2.221 41 K HA 0.370 4.691 4.320 0.002 0.000 0.258 41 K C -1.624 175.061 176.600 0.141 0.000 0.944 41 K CA -0.634 55.715 56.287 0.104 0.000 0.823 41 K CB 2.593 35.130 32.500 0.062 0.000 1.113 41 K HN 0.583 nan 8.250 nan 0.000 0.431 42 Y N 3.414 123.688 120.300 -0.044 0.000 2.393 42 Y HA 0.509 5.060 4.550 0.002 0.000 0.341 42 Y C -1.109 174.696 175.900 -0.159 0.000 0.988 42 Y CA -1.275 56.739 58.100 -0.144 0.000 1.078 42 Y CB 1.344 39.771 38.460 -0.054 0.000 1.203 42 Y HN 0.494 nan 8.280 nan 0.000 0.453 43 M N 5.226 124.857 119.600 0.051 0.000 2.238 43 M HA 0.300 4.781 4.480 0.002 0.000 0.278 43 M C -0.920 175.301 176.300 -0.132 0.000 1.040 43 M CA -0.299 54.929 55.300 -0.119 0.000 0.969 43 M CB 2.091 34.640 32.600 -0.084 0.000 1.694 43 M HN 0.745 nan 8.290 nan 0.000 0.472 44 E N 3.648 123.731 120.200 -0.196 0.000 2.134 44 E HA 0.721 5.072 4.350 0.002 0.000 0.278 44 E C -1.607 174.946 176.600 -0.077 0.000 0.959 44 E CA -0.582 55.747 56.400 -0.118 0.000 0.783 44 E CB 1.190 30.792 29.700 -0.163 0.000 1.095 44 E HN 0.561 nan 8.360 nan 0.000 0.399 45 L N 1.539 122.740 121.223 -0.037 0.000 2.365 45 L HA 0.600 4.941 4.340 0.002 0.000 0.273 45 L C 0.190 177.064 176.870 0.006 0.000 1.000 45 L CA -0.731 54.092 54.840 -0.029 0.000 0.819 45 L CB 2.514 44.547 42.059 -0.045 0.000 1.284 45 L HN 0.499 nan 8.230 nan 0.000 0.418 46 T N 3.757 118.315 114.554 0.006 0.000 2.756 46 T HA 0.709 5.060 4.350 0.002 0.000 0.290 46 T C -0.122 174.600 174.700 0.036 0.000 0.985 46 T CA -0.119 61.998 62.100 0.030 0.000 0.955 46 T CB 0.371 69.247 68.868 0.013 0.000 0.930 46 T HN 0.280 nan 8.240 nan 0.000 0.451 47 I N 2.646 123.264 120.570 0.080 0.000 2.465 47 I HA 0.326 4.498 4.170 0.002 0.000 0.291 47 I C 0.340 176.535 176.117 0.129 0.000 1.014 47 I CA -1.148 60.201 61.300 0.082 0.000 1.093 47 I CB 1.747 39.787 38.000 0.066 0.000 1.267 47 I HN 0.391 nan 8.210 nan 0.000 0.431 48 E N 4.069 124.318 120.200 0.082 0.000 2.404 48 E HA 0.173 4.525 4.350 0.002 0.000 0.261 48 E C 0.190 176.874 176.600 0.140 0.000 1.074 48 E CA -0.171 56.276 56.400 0.079 0.000 0.917 48 E CB 0.567 30.292 29.700 0.041 0.000 0.965 48 E HN 0.592 nan 8.360 nan 0.000 0.433 49 K N 0.826 121.315 120.400 0.148 0.000 2.276 49 K HA 0.375 4.696 4.320 0.002 0.000 0.283 49 K C 0.326 176.994 176.600 0.114 0.000 1.044 49 K CA -0.353 56.065 56.287 0.218 0.000 0.944 49 K CB 0.530 33.153 32.500 0.206 0.000 1.012 49 K HN 0.612 nan 8.250 nan 0.000 0.472 50 S N -0.895 114.861 115.700 0.094 0.000 2.851 50 S HA 0.451 4.922 4.470 0.002 0.000 0.317 50 S C 0.494 175.121 174.600 0.044 0.000 1.144 50 S CA 0.190 58.421 58.200 0.051 0.000 0.862 50 S CB 1.278 64.496 63.200 0.030 0.000 1.259 50 S HN 0.747 nan 8.310 nan 0.000 0.564 51 D N -0.294 120.122 120.400 0.027 0.000 2.317 51 D HA -0.051 4.590 4.640 0.002 0.000 0.211 51 D C 0.761 177.069 176.300 0.014 0.000 0.966 51 D CA 0.171 54.184 54.000 0.022 0.000 0.876 51 D CB -0.261 40.548 40.800 0.016 0.000 0.927 51 D HN 0.373 nan 8.370 nan 0.000 0.519 52 R N 1.462 121.966 120.500 0.006 0.000 2.643 52 R HA 0.094 4.435 4.340 0.002 0.000 0.270 52 R C -0.830 175.460 176.300 -0.016 0.000 1.061 52 R CA -0.333 55.763 56.100 -0.007 0.000 1.107 52 R CB 0.394 30.685 30.300 -0.015 0.000 0.999 52 R HN -0.158 nan 8.270 nan 0.000 0.460 53 D N 3.306 123.695 120.400 -0.020 0.000 2.295 53 D HA 0.057 4.698 4.640 0.002 0.000 0.248 53 D C 1.112 177.378 176.300 -0.055 0.000 1.154 53 D CA -0.037 53.947 54.000 -0.026 0.000 0.857 53 D CB 0.704 41.501 40.800 -0.004 0.000 1.117 53 D HN 0.610 nan 8.370 nan 0.000 0.468 54 L N 3.021 124.185 121.223 -0.098 0.000 2.034 54 L HA -0.262 4.079 4.340 0.002 0.000 0.217 54 L C 1.647 178.444 176.870 -0.122 0.000 1.077 54 L CA 1.878 56.626 54.840 -0.154 0.000 0.769 54 L CB -0.266 41.661 42.059 -0.220 0.000 0.890 54 L HN 0.602 nan 8.230 nan 0.000 0.435 55 D N -0.992 119.413 120.400 0.009 0.000 2.104 55 D HA -0.188 4.453 4.640 0.002 0.000 0.194 55 D C 2.072 178.381 176.300 0.015 0.000 0.994 55 D CA 1.437 55.493 54.000 0.094 0.000 0.830 55 D CB 0.084 40.989 40.800 0.175 0.000 0.959 55 D HN 0.073 nan 8.370 nan 0.000 0.452 56 V N 0.375 120.291 119.914 0.003 0.000 2.295 56 V HA -0.209 3.912 4.120 0.002 0.000 0.246 56 V C 2.445 178.511 176.094 -0.047 0.000 1.049 56 V CA 1.491 63.788 62.300 -0.006 0.000 1.024 56 V CB -0.645 31.175 31.823 -0.005 0.000 0.648 56 V HN 0.315 nan 8.190 nan 0.000 0.447 57 L N 0.222 121.399 121.223 -0.078 0.000 1.971 57 L HA -0.170 4.171 4.340 0.002 0.000 0.215 57 L C 2.403 179.180 176.870 -0.156 0.000 1.072 57 L CA 2.120 56.896 54.840 -0.106 0.000 0.758 57 L CB -0.903 41.086 42.059 -0.117 0.000 0.889 57 L HN 0.149 nan 8.230 nan 0.000 0.433 58 V N 0.250 120.020 119.914 -0.240 0.000 2.255 58 V HA -0.298 3.823 4.120 0.002 0.000 0.247 58 V C 2.753 178.683 176.094 -0.274 0.000 1.051 58 V CA 2.073 64.167 62.300 -0.344 0.000 1.018 58 V CB -0.904 30.519 31.823 -0.665 0.000 0.641 58 V HN 0.518 nan 8.190 nan 0.000 0.445 59 K N 0.274 120.607 120.400 -0.112 0.000 2.059 59 K HA -0.269 4.052 4.320 0.002 0.000 0.212 59 K C 2.125 178.680 176.600 -0.074 0.000 1.050 59 K CA 2.223 58.516 56.287 0.010 0.000 0.927 59 K CB -0.298 32.269 32.500 0.111 0.000 0.714 59 K HN 0.601 nan 8.250 nan 0.000 0.447 60 E N -0.178 119.978 120.200 -0.074 0.000 2.047 60 E HA -0.116 4.236 4.350 0.002 0.000 0.191 60 E C 2.177 178.715 176.600 -0.103 0.000 0.987 60 E CA 1.424 57.782 56.400 -0.069 0.000 0.799 60 E CB -0.049 29.619 29.700 -0.053 0.000 0.752 60 E HN 0.323 nan 8.360 nan 0.000 0.449 61 M N -0.110 119.405 119.600 -0.141 0.000 2.279 61 M HA -0.192 4.289 4.480 0.002 0.000 0.264 61 M C 2.311 178.504 176.300 -0.179 0.000 1.062 61 M CA 0.821 56.032 55.300 -0.147 0.000 1.099 61 M CB -0.217 32.286 32.600 -0.162 0.000 1.394 61 M HN 0.308 nan 8.290 nan 0.000 0.426 62 C N 0.496 119.637 119.300 -0.265 0.000 2.522 62 C HA -0.037 4.425 4.460 0.002 0.000 0.280 62 C C 3.225 178.120 174.990 -0.159 0.000 1.303 62 C CA 1.459 60.287 59.018 -0.318 0.000 1.709 62 C CB -1.252 26.040 27.740 -0.748 0.000 2.071 62 C HN 0.665 nan 8.230 nan 0.000 0.492 63 E N 1.586 121.723 120.200 -0.104 0.000 2.267 63 E HA -0.246 4.105 4.350 0.002 0.000 0.197 63 E C 1.671 178.252 176.600 -0.031 0.000 0.998 63 E CA 1.705 58.087 56.400 -0.030 0.000 0.830 63 E CB -0.729 28.970 29.700 -0.001 0.000 0.751 63 E HN 0.934 nan 8.360 nan 0.000 0.491 64 K N -2.401 117.969 120.400 -0.050 0.000 2.402 64 K HA 0.494 4.815 4.320 0.002 0.000 0.203 64 K C 1.311 177.885 176.600 -0.043 0.000 1.077 64 K CA 0.448 56.711 56.287 -0.039 0.000 1.051 64 K CB 0.653 33.132 32.500 -0.035 0.000 0.907 64 K HN 0.233 nan 8.250 nan 0.000 0.554 65 L N -0.168 121.019 121.223 -0.060 0.000 1.918 65 L HA 0.256 4.598 4.340 0.002 0.000 0.150 65 L C 1.273 178.105 176.870 -0.064 0.000 1.315 65 L CA 0.193 54.999 54.840 -0.056 0.000 1.085 65 L CB -0.085 41.940 42.059 -0.058 0.000 2.248 65 L HN 0.006 nan 8.230 nan 0.000 0.481 66 L N 1.086 122.253 121.223 -0.095 0.000 2.042 66 L HA 0.080 4.421 4.340 0.002 0.000 0.210 66 L C 0.713 177.537 176.870 -0.077 0.000 1.076 66 L CA 1.148 55.930 54.840 -0.098 0.000 0.749 66 L CB -0.652 41.318 42.059 -0.148 0.000 0.893 66 L HN 0.383 nan 8.230 nan 0.000 0.432 67 A N -0.158 122.608 122.820 -0.089 0.000 2.374 67 A HA 0.351 4.672 4.320 0.002 0.000 0.305 67 A C -0.565 177.021 177.584 0.004 0.000 1.053 67 A CA -0.587 51.434 52.037 -0.026 0.000 0.726 67 A CB 0.867 19.861 19.000 -0.010 0.000 1.229 67 A HN 0.108 nan 8.150 nan 0.000 0.431 68 N N 2.157 120.873 118.700 0.025 0.000 2.406 68 N HA -0.021 4.721 4.740 0.002 0.000 0.265 68 N C 1.184 176.724 175.510 0.051 0.000 1.203 68 N CA 0.929 53.996 53.050 0.028 0.000 0.945 68 N CB 1.195 39.698 38.487 0.025 0.000 1.165 68 N HN 0.692 nan 8.380 nan 0.000 0.485 69 T N 2.533 117.117 114.554 0.051 0.000 2.803 69 T HA -0.101 4.250 4.350 0.002 0.000 0.269 69 T C 1.679 176.412 174.700 0.054 0.000 1.052 69 T CA 1.457 63.598 62.100 0.069 0.000 1.136 69 T CB 0.183 69.085 68.868 0.058 0.000 0.864 69 T HN 0.332 nan 8.240 nan 0.000 0.467 70 V N 1.531 121.468 119.914 0.038 0.000 2.488 70 V HA 0.068 4.189 4.120 0.002 0.000 0.246 70 V C 2.179 178.291 176.094 0.031 0.000 1.046 70 V CA 1.714 64.032 62.300 0.030 0.000 1.053 70 V CB -0.411 31.425 31.823 0.022 0.000 0.679 70 V HN 0.766 nan 8.190 nan 0.000 0.458 71 I N -2.964 117.627 120.570 0.034 0.000 4.081 71 I HA 0.470 4.641 4.170 0.002 0.000 0.333 71 I C 0.335 176.477 176.117 0.043 0.000 1.413 71 I CA 0.023 61.342 61.300 0.033 0.000 1.110 71 I CB 0.292 38.308 38.000 0.026 0.000 1.082 71 I HN 0.149 nan 8.210 nan 0.000 0.402 72 E N 0.976 121.211 120.200 0.059 0.000 2.416 72 E HA 0.474 4.825 4.350 0.002 0.000 0.273 72 E C -1.361 175.302 176.600 0.106 0.000 0.935 72 E CA -0.839 55.608 56.400 0.079 0.000 0.784 72 E CB 2.089 31.841 29.700 0.087 0.000 1.301 72 E HN 0.107 nan 8.360 nan 0.000 0.454 73 D N 0.492 120.960 120.400 0.114 0.000 2.527 73 D HA 0.378 5.019 4.640 0.002 0.000 0.233 73 D C -1.179 175.238 176.300 0.196 0.000 1.063 73 D CA -0.326 53.735 54.000 0.102 0.000 0.880 73 D CB 1.779 42.596 40.800 0.029 0.000 1.457 73 D HN 0.389 nan 8.370 nan 0.000 0.475 74 Y N -1.571 118.775 120.300 0.077 0.000 2.644 74 Y HA 0.734 5.284 4.550 0.001 0.000 0.338 74 Y C -0.782 175.204 175.900 0.142 0.000 1.119 74 Y CA -1.191 56.981 58.100 0.119 0.000 1.060 74 Y CB 1.641 40.170 38.460 0.116 0.000 1.294 74 Y HN 0.459 nan 8.280 nan 0.000 0.472 75 R N 0.752 121.463 120.500 0.352 0.000 2.752 75 R HA 0.757 5.098 4.340 0.002 0.000 0.271 75 R C -2.107 174.524 176.300 0.550 0.000 1.026 75 R CA -0.944 55.304 56.100 0.247 0.000 0.901 75 R CB 2.314 32.653 30.300 0.065 0.000 1.243 75 R HN 1.041 nan 8.270 nan 0.000 0.463 76 Y N -1.992 118.466 120.300 0.263 0.000 2.670 76 Y HA 0.627 5.177 4.550 0.001 0.000 0.334 76 Y C -1.722 174.308 175.900 0.217 0.000 1.185 76 Y CA -1.180 57.093 58.100 0.288 0.000 1.053 76 Y CB 1.870 40.460 38.460 0.216 0.000 1.298 76 Y HN 0.707 nan 8.280 nan 0.000 0.459 77 E N 1.380 121.833 120.200 0.421 0.000 2.248 77 E HA 0.660 5.012 4.350 0.002 0.000 0.267 77 E C -1.640 175.132 176.600 0.285 0.000 0.877 77 E CA -1.216 55.334 56.400 0.251 0.000 0.759 77 E CB 3.198 33.055 29.700 0.262 0.000 1.182 77 E HN 0.504 nan 8.360 nan 0.000 0.418 78 V N 1.387 121.425 119.914 0.206 0.000 2.680 78 V HA 0.784 4.905 4.120 0.002 0.000 0.309 78 V C -0.180 176.032 176.094 0.197 0.000 1.052 78 V CA -0.533 61.900 62.300 0.222 0.000 0.908 78 V CB 1.511 33.455 31.823 0.201 0.000 1.001 78 V HN 0.852 nan 8.190 nan 0.000 0.431 79 E N 2.193 122.535 120.200 0.237 0.000 2.352 79 E HA 0.641 4.992 4.350 0.002 0.000 0.280 79 E C -0.864 175.849 176.600 0.188 0.000 0.930 79 E CA -0.742 55.767 56.400 0.181 0.000 0.765 79 E CB 1.775 31.550 29.700 0.125 0.000 1.219 79 E HN 0.759 nan 8.360 nan 0.000 0.434 80 E N 0.000 120.253 120.200 0.089 0.000 2.725 80 E HA 0.000 4.351 4.350 0.002 0.000 0.291 80 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 80 E CB 0.000 29.600 29.700 -0.167 0.000 0.812 80 E HN 0.000 nan 8.360 nan 0.000 0.440