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 1is7_1_K DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 P HA 0.050 nan 4.420 nan 0.000 0.224 2 P C -0.258 177.014 177.300 -0.048 0.000 1.157 2 P CA 1.131 64.154 63.100 -0.127 0.000 0.799 2 P CB 0.388 31.983 31.700 -0.174 0.000 0.809 3 Y N -0.147 120.320 120.300 0.280 0.000 2.387 3 Y HA 0.501 5.051 4.550 -0.000 0.000 0.330 3 Y C 0.343 176.353 175.900 0.183 0.000 1.133 3 Y CA -1.073 57.188 58.100 0.270 0.000 1.152 3 Y CB 1.403 39.978 38.460 0.193 0.000 1.215 3 Y HN -0.216 nan 8.280 nan 0.000 0.466 4 L N 3.452 124.864 121.223 0.315 0.000 2.409 4 L HA 0.656 4.996 4.340 -0.000 0.000 0.262 4 L C -1.829 175.107 176.870 0.109 0.000 0.992 4 L CA -0.683 54.211 54.840 0.089 0.000 0.817 4 L CB 2.038 43.958 42.059 -0.231 0.000 1.350 4 L HN 0.535 nan 8.230 nan 0.000 0.411 5 L N 5.552 126.821 121.223 0.077 0.000 2.381 5 L HA 0.681 5.021 4.340 -0.000 0.000 0.274 5 L C -0.668 176.264 176.870 0.103 0.000 0.988 5 L CA -0.621 54.281 54.840 0.104 0.000 0.824 5 L CB 1.847 43.960 42.059 0.090 0.000 1.263 5 L HN 0.636 nan 8.230 nan 0.000 0.410 6 I N 0.520 121.187 120.570 0.162 0.000 2.892 6 I HA 0.946 5.116 4.170 -0.000 0.000 0.306 6 I C -0.391 175.910 176.117 0.305 0.000 1.078 6 I CA -0.421 60.983 61.300 0.172 0.000 1.032 6 I CB 2.461 40.510 38.000 0.083 0.000 1.229 6 I HN 0.639 nan 8.210 nan 0.000 0.435 7 S N 1.856 117.721 115.700 0.275 0.000 2.588 7 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 7 S C -0.819 173.943 174.600 0.270 0.000 1.157 7 S CA -0.518 57.872 58.200 0.318 0.000 0.824 7 S CB 1.912 65.216 63.200 0.175 0.000 1.126 7 S HN 1.045 nan 8.310 nan 0.000 0.464 8 T N 0.093 114.816 114.554 0.281 0.000 2.841 8 T HA 0.639 4.989 4.350 -0.000 0.000 0.296 8 T C -1.899 172.878 174.700 0.128 0.000 1.166 8 T CA -0.431 61.789 62.100 0.199 0.000 1.007 8 T CB 1.959 70.970 68.868 0.238 0.000 1.253 8 T HN 0.762 nan 8.240 nan 0.000 0.511 9 Q N 1.317 121.170 119.800 0.089 0.000 2.413 9 Q HA 0.609 4.949 4.340 -0.000 0.000 0.276 9 Q C 0.643 176.670 176.000 0.044 0.000 1.099 9 Q CA -0.842 54.994 55.803 0.054 0.000 0.814 9 Q CB 2.523 31.283 28.738 0.037 0.000 1.379 9 Q HN 0.809 nan 8.270 nan 0.000 0.436 10 I N -1.579 119.008 120.570 0.029 0.000 4.473 10 I HA -0.425 3.745 4.170 -0.000 0.000 0.062 10 I C 0.214 176.349 176.117 0.031 0.000 0.603 10 I CA 1.594 62.908 61.300 0.023 0.000 0.966 10 I CB -0.726 37.286 38.000 0.019 0.000 0.870 10 I HN 0.555 nan 8.210 nan 0.000 0.168 11 R N 0.657 121.184 120.500 0.044 0.000 2.673 11 R HA 0.519 4.859 4.340 -0.000 0.000 0.281 11 R C 0.408 176.757 176.300 0.081 0.000 0.991 11 R CA -0.331 55.800 56.100 0.053 0.000 0.896 11 R CB 1.684 32.008 30.300 0.041 0.000 1.201 11 R HN 0.450 nan 8.270 nan 0.000 0.457 12 M N 0.273 119.932 119.600 0.099 0.000 2.435 12 M HA 0.104 4.584 4.480 -0.000 0.000 0.265 12 M C 0.789 177.151 176.300 0.104 0.000 1.104 12 M CA 1.053 56.442 55.300 0.149 0.000 1.140 12 M CB 0.093 32.810 32.600 0.196 0.000 1.372 12 M HN 0.277 nan 8.290 nan 0.000 0.456 13 E N 1.748 121.991 120.200 0.071 0.000 2.512 13 E HA 0.133 4.483 4.350 -0.000 0.000 0.195 13 E C 0.328 176.950 176.600 0.037 0.000 1.083 13 E CA 0.199 56.627 56.400 0.048 0.000 0.873 13 E CB -0.127 29.596 29.700 0.039 0.000 0.897 13 E HN 0.419 nan 8.360 nan 0.000 0.514 14 V N -0.855 119.086 119.914 0.044 0.000 3.178 14 V HA 0.636 4.756 4.120 -0.000 0.000 0.302 14 V C -0.074 176.047 176.094 0.045 0.000 1.262 14 V CA -0.286 62.036 62.300 0.036 0.000 1.030 14 V CB 1.957 33.799 31.823 0.032 0.000 1.074 14 V HN 0.166 nan 8.190 nan 0.000 0.438 15 G N 3.223 112.049 108.800 0.042 0.000 2.509 15 G HA2 0.639 4.599 3.960 -0.000 0.000 0.269 15 G HA3 0.639 4.599 3.960 -0.000 0.000 0.269 15 G C -2.414 172.516 174.900 0.050 0.000 1.416 15 G CA -0.921 44.212 45.100 0.055 0.000 1.052 15 G HN 0.740 nan 8.290 nan 0.000 0.542 16 P HA 0.250 nan 4.420 nan 0.000 0.273 16 P C -0.732 176.629 177.300 0.101 0.000 1.250 16 P CA 0.115 63.271 63.100 0.093 0.000 0.793 16 P CB 0.853 32.597 31.700 0.074 0.000 1.011 17 T N 1.947 116.578 114.554 0.128 0.000 2.841 17 T HA 0.377 4.727 4.350 -0.000 0.000 0.285 17 T C 0.120 174.912 174.700 0.154 0.000 0.991 17 T CA -0.487 61.682 62.100 0.115 0.000 0.966 17 T CB 0.589 69.489 68.868 0.053 0.000 0.962 17 T HN 0.225 nan 8.240 nan 0.000 0.438 18 M N 3.813 123.508 119.600 0.158 0.000 2.162 18 M HA 0.226 4.706 4.480 -0.000 0.000 0.356 18 M C 1.202 177.590 176.300 0.147 0.000 1.303 18 M CA -0.269 55.140 55.300 0.181 0.000 1.116 18 M CB 0.764 33.465 32.600 0.168 0.000 1.632 18 M HN 0.572 nan 8.290 nan 0.000 0.469 19 V N 0.236 120.240 119.914 0.149 0.000 3.556 19 V HA 0.660 4.780 4.120 -0.000 0.000 0.287 19 V C 0.516 176.660 176.094 0.083 0.000 1.422 19 V CA 0.402 62.748 62.300 0.077 0.000 1.038 19 V CB 0.331 32.165 31.823 0.017 0.000 0.850 19 V HN 0.886 nan 8.190 nan 0.000 0.437 20 G N 0.503 109.418 108.800 0.193 0.000 2.601 20 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 20 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 20 G C -1.985 173.123 174.900 0.345 0.000 1.456 20 G CA 0.003 45.236 45.100 0.223 0.000 0.804 20 G HN 0.303 nan 8.290 nan 0.000 0.499 21 D N -1.056 119.523 120.400 0.298 0.000 2.592 21 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 21 D C 0.798 177.268 176.300 0.282 0.000 1.144 21 D CA -0.567 53.589 54.000 0.260 0.000 1.080 21 D CB 2.145 43.038 40.800 0.154 0.000 1.225 21 D HN 0.478 nan 8.370 nan 0.000 0.619 22 E N -0.999 119.267 120.200 0.110 0.000 2.160 22 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 22 E C 0.638 177.199 176.600 -0.066 0.000 0.991 22 E CA 1.088 57.471 56.400 -0.029 0.000 0.810 22 E CB 0.029 29.615 29.700 -0.190 0.000 0.742 22 E HN 0.361 nan 8.360 nan 0.000 0.466 23 H N -0.087 119.087 119.070 0.172 0.000 2.605 23 H HA 0.285 4.841 4.556 0.000 0.000 0.308 23 H C -0.238 175.152 175.328 0.104 0.000 1.080 23 H CA -0.118 56.002 56.048 0.120 0.000 1.119 23 H CB 0.189 30.006 29.762 0.092 0.000 1.479 23 H HN -0.066 nan 8.280 nan 0.000 0.537 24 S N 0.962 116.775 115.700 0.188 0.000 2.610 24 S HA -0.012 4.458 4.470 -0.000 0.000 0.273 24 S C 0.448 175.038 174.600 -0.016 0.000 1.274 24 S CA -0.689 57.548 58.200 0.062 0.000 1.023 24 S CB 1.514 64.694 63.200 -0.034 0.000 0.962 24 S HN 0.383 nan 8.310 nan 0.000 0.523 25 D N 1.967 122.346 120.400 -0.035 0.000 2.389 25 D HA 0.060 4.700 4.640 -0.000 0.000 0.263 25 D C -1.699 174.526 176.300 -0.124 0.000 1.255 25 D CA -1.457 52.520 54.000 -0.039 0.000 0.914 25 D CB 0.963 41.761 40.800 -0.003 0.000 1.116 25 D HN 0.091 nan 8.370 nan 0.000 0.502 26 P HA -0.138 nan 4.420 nan 0.000 0.216 26 P C 0.910 178.147 177.300 -0.105 0.000 1.150 26 P CA 1.138 64.171 63.100 -0.112 0.000 0.837 26 P CB 0.335 32.019 31.700 -0.026 0.000 0.786 27 E N -0.755 119.406 120.200 -0.065 0.000 2.028 27 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 27 E C 1.935 178.497 176.600 -0.062 0.000 0.988 27 E CA 0.808 57.179 56.400 -0.048 0.000 0.799 27 E CB -0.888 28.798 29.700 -0.023 0.000 0.755 27 E HN 0.099 nan 8.360 nan 0.000 0.447 28 L N 1.073 122.259 121.223 -0.061 0.000 2.043 28 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 28 L C 2.193 178.988 176.870 -0.125 0.000 1.075 28 L CA 1.721 56.525 54.840 -0.060 0.000 0.752 28 L CB -0.368 41.670 42.059 -0.035 0.000 0.891 28 L HN 0.138 nan 8.230 nan 0.000 0.432 29 M N -0.992 118.476 119.600 -0.219 0.000 2.108 29 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 29 M C 2.319 178.518 176.300 -0.168 0.000 1.066 29 M CA 1.771 56.889 55.300 -0.304 0.000 1.107 29 M CB -1.397 30.790 32.600 -0.688 0.000 1.356 29 M HN 0.506 nan 8.290 nan 0.000 0.406 30 Q N 0.150 119.877 119.800 -0.123 0.000 2.124 30 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 30 Q C 2.000 177.968 176.000 -0.054 0.000 0.977 30 Q CA 1.415 57.178 55.803 -0.067 0.000 0.850 30 Q CB 0.044 28.755 28.738 -0.046 0.000 0.901 30 Q HN 0.588 nan 8.270 nan 0.000 0.429 31 Q N -0.098 119.670 119.800 -0.054 0.000 2.135 31 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 31 Q C 1.966 177.940 176.000 -0.043 0.000 0.981 31 Q CA 1.126 56.906 55.803 -0.038 0.000 0.856 31 Q CB 0.019 28.741 28.738 -0.026 0.000 0.902 31 Q HN 0.423 nan 8.270 nan 0.000 0.425 32 L N -1.005 120.182 121.223 -0.060 0.000 2.492 32 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 32 L C 1.083 177.921 176.870 -0.054 0.000 1.132 32 L CA 0.395 55.199 54.840 -0.059 0.000 0.850 32 L CB -0.068 41.945 42.059 -0.077 0.000 0.966 32 L HN 0.405 nan 8.230 nan 0.000 0.454 33 G N 0.666 109.434 108.800 -0.055 0.000 2.182 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 33 G C 0.269 175.125 174.900 -0.073 0.000 1.042 33 G CA 0.069 45.138 45.100 -0.052 0.000 0.775 33 G HN 0.479 nan 8.290 nan 0.000 0.501 34 A N 0.041 122.819 122.820 -0.070 0.000 2.366 34 A HA 0.779 5.099 4.320 -0.000 0.000 0.272 34 A C 0.865 178.410 177.584 -0.066 0.000 1.135 34 A CA 0.731 52.722 52.037 -0.077 0.000 0.804 34 A CB 0.607 19.603 19.000 -0.006 0.000 1.064 34 A HN 0.974 nan 8.150 nan 0.000 0.499 35 S N 0.979 116.478 115.700 -0.334 0.000 2.669 35 S HA 0.504 4.974 4.470 -0.000 0.000 0.270 35 S C 0.114 174.572 174.600 -0.236 0.000 1.225 35 S CA -0.591 57.398 58.200 -0.351 0.000 0.991 35 S CB 1.055 63.860 63.200 -0.658 0.000 0.987 35 S HN 0.729 nan 8.310 nan 0.000 0.552 36 K N 0.787 121.099 120.400 -0.147 0.000 2.375 36 K HA 0.632 4.952 4.320 -0.000 0.000 0.249 36 K C -0.818 175.783 176.600 0.002 0.000 0.942 36 K CA -0.816 55.324 56.287 -0.245 0.000 0.806 36 K CB 1.147 33.367 32.500 -0.467 0.000 1.227 36 K HN 0.840 nan 8.250 nan 0.000 0.430 37 R N 1.476 122.011 120.500 0.058 0.000 2.741 37 R HA 0.379 4.718 4.340 -0.000 0.000 0.276 37 R C -1.817 174.441 176.300 -0.070 0.000 1.028 37 R CA -1.151 54.996 56.100 0.078 0.000 0.865 37 R CB 1.217 31.581 30.300 0.108 0.000 1.268 37 R HN 0.566 nan 8.270 nan 0.000 0.475 38 R N 2.125 122.476 120.500 -0.249 0.000 2.468 38 R HA 0.318 4.658 4.340 -0.000 0.000 0.302 38 R C -1.158 174.909 176.300 -0.389 0.000 1.041 38 R CA -0.616 55.157 56.100 -0.546 0.000 0.899 38 R CB 1.973 31.682 30.300 -0.985 0.000 1.167 38 R HN 0.462 nan 8.270 nan 0.000 0.483 39 V N 5.499 125.182 119.914 -0.385 0.000 2.673 39 V HA -0.013 4.107 4.120 -0.000 0.000 0.303 39 V C 1.246 177.182 176.094 -0.264 0.000 1.046 39 V CA -0.023 62.109 62.300 -0.280 0.000 1.126 39 V CB 0.822 32.491 31.823 -0.257 0.000 0.934 39 V HN 0.751 nan 8.190 nan 0.000 0.487 40 L N 4.637 125.751 121.223 -0.182 0.000 2.593 40 L HA 0.174 4.514 4.340 -0.000 0.000 0.287 40 L C 1.454 178.240 176.870 -0.140 0.000 1.243 40 L CA 1.538 56.291 54.840 -0.145 0.000 0.890 40 L CB 0.078 42.077 42.059 -0.100 0.000 1.134 40 L HN 1.059 nan 8.230 nan 0.000 0.502 41 G N 2.888 111.613 108.800 -0.125 0.000 2.320 41 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 41 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 41 G C 0.348 175.183 174.900 -0.108 0.000 1.033 41 G CA 0.301 45.345 45.100 -0.094 0.000 0.620 41 G HN 0.699 nan 8.290 nan 0.000 0.517 42 N N 0.899 119.477 118.700 -0.204 0.000 2.524 42 N HA 0.396 5.136 4.740 -0.000 0.000 0.283 42 N C 0.451 175.809 175.510 -0.254 0.000 1.142 42 N CA 0.200 53.091 53.050 -0.265 0.000 0.984 42 N CB 0.286 38.358 38.487 -0.691 0.000 1.155 42 N HN 0.644 nan 8.380 nan 0.000 0.467 43 N N 1.561 120.251 118.700 -0.016 0.000 2.558 43 N HA 0.167 4.907 4.740 -0.000 0.000 0.281 43 N C -1.267 174.346 175.510 0.172 0.000 1.219 43 N CA -0.480 52.596 53.050 0.044 0.000 0.942 43 N CB -0.146 38.408 38.487 0.112 0.000 1.241 43 N HN 0.376 nan 8.380 nan 0.000 0.511 44 F N -3.384 116.478 119.950 -0.146 0.000 2.725 44 F HA 0.451 4.978 4.527 -0.000 0.000 0.309 44 F C -1.846 173.836 175.800 -0.197 0.000 1.132 44 F CA -1.692 56.249 58.000 -0.098 0.000 0.957 44 F CB 0.608 39.592 39.000 -0.027 0.000 1.286 44 F HN -0.255 nan 8.300 nan 0.000 0.440 45 Y N 1.217 121.530 120.300 0.021 0.000 2.376 45 Y HA 0.561 5.111 4.550 0.000 0.000 0.325 45 Y C 0.076 175.987 175.900 0.018 0.000 1.199 45 Y CA -0.522 57.519 58.100 -0.098 0.000 1.206 45 Y CB 1.494 39.864 38.460 -0.149 0.000 1.229 45 Y HN 0.703 nan 8.280 nan 0.000 0.480 46 E N 0.853 121.105 120.200 0.086 0.000 2.340 46 E HA 0.396 4.746 4.350 -0.000 0.000 0.273 46 E C -2.162 174.468 176.600 0.051 0.000 0.891 46 E CA -1.001 55.487 56.400 0.146 0.000 0.757 46 E CB 1.673 31.496 29.700 0.204 0.000 1.231 46 E HN 0.573 nan 8.360 nan 0.000 0.439 47 Y N 1.770 122.180 120.300 0.184 0.000 2.335 47 Y HA 0.325 4.875 4.550 -0.000 0.000 0.339 47 Y C -0.531 175.466 175.900 0.162 0.000 0.987 47 Y CA -0.527 57.644 58.100 0.118 0.000 1.140 47 Y CB 1.097 39.583 38.460 0.043 0.000 1.173 47 Y HN 0.529 nan 8.280 nan 0.000 0.486 48 Y N 0.345 120.745 120.300 0.168 0.000 2.633 48 Y HA 0.919 5.469 4.550 0.000 0.000 0.339 48 Y C -1.751 174.200 175.900 0.085 0.000 1.045 48 Y CA -1.609 56.555 58.100 0.106 0.000 1.098 48 Y CB 1.153 39.653 38.460 0.066 0.000 1.296 48 Y HN 0.271 nan 8.280 nan 0.000 0.494 49 V N 1.281 121.306 119.914 0.185 0.000 2.971 49 V HA 0.216 4.336 4.120 -0.000 0.000 0.309 49 V C -0.620 175.573 176.094 0.164 0.000 1.130 49 V CA -0.947 61.393 62.300 0.067 0.000 0.964 49 V CB 2.220 34.054 31.823 0.019 0.000 1.029 49 V HN 0.898 nan 8.190 nan 0.000 0.427 50 N N 1.480 120.253 118.700 0.120 0.000 2.461 50 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 50 N C 0.104 175.650 175.510 0.061 0.000 1.134 50 N CA 0.266 53.384 53.050 0.114 0.000 0.878 50 N CB 0.051 38.597 38.487 0.097 0.000 0.972 50 N HN 0.629 nan 8.380 nan 0.000 0.456 51 D N 0.563 120.985 120.400 0.037 0.000 2.329 51 D HA 0.189 4.829 4.640 -0.000 0.000 0.246 51 D C -2.288 174.014 176.300 0.003 0.000 1.111 51 D CA -1.304 52.702 54.000 0.010 0.000 0.941 51 D CB 0.519 41.311 40.800 -0.013 0.000 1.169 51 D HN -0.009 nan 8.370 nan 0.000 0.441 52 P HA 0.087 nan 4.420 nan 0.000 0.274 52 P C -1.691 175.563 177.300 -0.076 0.000 1.231 52 P CA -1.002 62.087 63.100 -0.018 0.000 0.790 52 P CB 0.355 32.047 31.700 -0.013 0.000 0.951 53 P HA -0.204 nan 4.420 nan 0.000 0.217 53 P C 1.471 178.535 177.300 -0.394 0.000 1.148 53 P CA 1.583 64.491 63.100 -0.321 0.000 0.828 53 P CB 0.171 31.574 31.700 -0.494 0.000 0.783 54 R N -0.397 119.953 120.500 -0.251 0.000 2.081 54 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 54 R C 2.320 178.525 176.300 -0.157 0.000 1.131 54 R CA 1.271 57.252 56.100 -0.199 0.000 0.960 54 R CB -0.475 29.771 30.300 -0.090 0.000 0.856 54 R HN 0.078 nan 8.270 nan 0.000 0.436 55 I N 0.570 121.071 120.570 -0.115 0.000 2.179 55 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 55 I C 2.367 178.422 176.117 -0.103 0.000 1.088 55 I CA 1.121 62.370 61.300 -0.085 0.000 1.357 55 I CB -0.976 36.990 38.000 -0.057 0.000 1.051 55 I HN 0.039 nan 8.210 nan 0.000 0.409 56 V N 0.888 120.721 119.914 -0.134 0.000 2.594 56 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 56 V C 2.543 178.537 176.094 -0.168 0.000 1.069 56 V CA 1.197 63.413 62.300 -0.140 0.000 1.082 56 V CB -0.513 31.220 31.823 -0.149 0.000 0.680 56 V HN 0.344 nan 8.190 nan 0.000 0.469 57 L N -0.500 120.588 121.223 -0.224 0.000 2.109 57 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 57 L C 2.350 179.157 176.870 -0.105 0.000 1.086 57 L CA 1.303 56.016 54.840 -0.210 0.000 0.760 57 L CB -0.567 41.311 42.059 -0.301 0.000 0.910 57 L HN 0.335 nan 8.230 nan 0.000 0.437 58 D N 0.321 120.668 120.400 -0.088 0.000 2.084 58 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 58 D C 2.158 178.441 176.300 -0.028 0.000 0.985 58 D CA 1.135 55.108 54.000 -0.046 0.000 0.826 58 D CB -0.044 40.732 40.800 -0.041 0.000 0.978 58 D HN 0.219 nan 8.370 nan 0.000 0.456 59 K N 0.143 120.519 120.400 -0.039 0.000 2.063 59 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 59 K C 2.024 178.626 176.600 0.002 0.000 1.048 59 K CA 0.595 56.868 56.287 -0.023 0.000 0.928 59 K CB -0.174 32.303 32.500 -0.037 0.000 0.713 59 K HN 0.036 nan 8.250 nan 0.000 0.442 60 L N 1.553 122.768 121.223 -0.013 0.000 2.131 60 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 60 L C 2.317 179.283 176.870 0.161 0.000 1.092 60 L CA 1.626 56.492 54.840 0.043 0.000 0.759 60 L CB -0.620 41.395 42.059 -0.073 0.000 0.903 60 L HN 0.247 nan 8.230 nan 0.000 0.435 61 E N -1.476 118.772 120.200 0.080 0.000 2.106 61 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 61 E C 2.310 178.942 176.600 0.053 0.000 0.984 61 E CA 1.343 57.788 56.400 0.076 0.000 0.806 61 E CB -0.074 29.647 29.700 0.035 0.000 0.750 61 E HN 0.517 nan 8.360 nan 0.000 0.458 62 C N 0.730 120.053 119.300 0.039 0.000 2.410 62 C HA -0.010 4.450 4.460 -0.000 0.000 0.281 62 C C 2.198 177.203 174.990 0.025 0.000 1.318 62 C CA 0.565 59.595 59.018 0.021 0.000 1.776 62 C CB -1.031 26.716 27.740 0.012 0.000 1.942 62 C HN 0.318 nan 8.230 nan 0.000 0.508 63 R N 0.316 120.861 120.500 0.076 0.000 2.335 63 R HA 0.272 4.612 4.340 -0.000 0.000 0.223 63 R C 1.464 177.733 176.300 -0.052 0.000 0.940 63 R CA 0.670 56.814 56.100 0.073 0.000 1.086 63 R CB -0.485 29.937 30.300 0.203 0.000 1.073 63 R HN 0.535 nan 8.270 nan 0.000 0.504 64 G N -0.884 107.875 108.800 -0.069 0.000 2.141 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 64 G C -0.111 174.596 174.900 -0.322 0.000 0.984 64 G CA -0.469 44.499 45.100 -0.220 0.000 0.660 64 G HN 0.227 nan 8.290 nan 0.000 0.525 65 F N 0.279 120.195 119.950 -0.057 0.000 2.397 65 F HA 0.778 5.305 4.527 0.000 0.000 0.331 65 F C 0.861 176.653 175.800 -0.015 0.000 1.090 65 F CA -0.714 57.257 58.000 -0.048 0.000 1.065 65 F CB 1.391 40.373 39.000 -0.029 0.000 1.184 65 F HN 0.091 nan 8.300 nan 0.000 0.499 66 R N 1.137 121.762 120.500 0.208 0.000 2.686 66 R HA 0.630 4.970 4.340 -0.000 0.000 0.286 66 R C -1.754 174.665 176.300 0.200 0.000 0.969 66 R CA -0.801 55.394 56.100 0.158 0.000 0.898 66 R CB 1.927 32.294 30.300 0.110 0.000 1.183 66 R HN 0.522 nan 8.270 nan 0.000 0.456 67 V N 6.400 126.418 119.914 0.173 0.000 2.446 67 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 67 V C 1.269 177.480 176.094 0.195 0.000 1.030 67 V CA 0.363 62.788 62.300 0.209 0.000 1.033 67 V CB 1.002 32.961 31.823 0.226 0.000 0.993 67 V HN 0.799 nan 8.190 nan 0.000 0.477 68 L N 3.417 124.767 121.223 0.212 0.000 2.221 68 L HA 0.221 4.561 4.340 -0.000 0.000 0.202 68 L C 1.029 177.974 176.870 0.125 0.000 1.074 68 L CA 0.847 55.789 54.840 0.170 0.000 0.795 68 L CB 0.348 42.526 42.059 0.199 0.000 0.960 68 L HN 0.677 nan 8.230 nan 0.000 0.458 69 S N -0.622 115.154 115.700 0.127 0.000 2.537 69 S HA 0.542 5.011 4.470 -0.000 0.000 0.270 69 S C -1.251 173.362 174.600 0.022 0.000 1.142 69 S CA -0.605 57.632 58.200 0.060 0.000 0.870 69 S CB 1.836 65.051 63.200 0.025 0.000 1.112 69 S HN 0.089 nan 8.310 nan 0.000 0.466 70 M N 3.622 123.175 119.600 -0.079 0.000 2.327 70 M HA 0.597 5.077 4.480 -0.000 0.000 0.298 70 M C -1.357 174.778 176.300 -0.275 0.000 1.065 70 M CA -0.085 55.030 55.300 -0.308 0.000 0.916 70 M CB 1.932 34.287 32.600 -0.409 0.000 1.630 70 M HN 0.710 nan 8.290 nan 0.000 0.442 71 T N 2.538 116.897 114.554 -0.325 0.000 2.868 71 T HA 0.774 5.124 4.350 -0.000 0.000 0.306 71 T C -0.719 173.841 174.700 -0.234 0.000 1.224 71 T CA -0.371 61.595 62.100 -0.223 0.000 1.012 71 T CB 1.786 70.571 68.868 -0.139 0.000 1.221 71 T HN 0.894 nan 8.240 nan 0.000 0.499 72 G N 0.514 109.215 108.800 -0.165 0.000 2.410 72 G HA2 0.660 4.620 3.960 -0.000 0.000 0.330 72 G HA3 0.660 4.620 3.960 -0.000 0.000 0.330 72 G C -1.200 173.644 174.900 -0.093 0.000 1.142 72 G CA -0.518 44.501 45.100 -0.135 0.000 0.902 72 G HN 0.968 nan 8.290 nan 0.000 0.491 73 V N 1.880 121.750 119.914 -0.074 0.000 2.671 73 V HA 0.621 4.741 4.120 -0.000 0.000 0.292 73 V C 0.642 176.713 176.094 -0.038 0.000 1.115 73 V CA 1.197 63.466 62.300 -0.052 0.000 0.918 73 V CB 0.867 32.660 31.823 -0.051 0.000 1.036 73 V HN 2.442 nan 8.190 nan 0.000 0.445 74 G N 6.235 115.017 108.800 -0.030 0.000 2.556 74 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.283 74 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.283 74 G C 0.243 175.131 174.900 -0.021 0.000 1.177 74 G CA 0.661 45.748 45.100 -0.021 0.000 0.978 74 G HN 1.005 nan 8.290 nan 0.000 0.554 75 Q N 1.394 121.186 119.800 -0.013 0.000 2.201 75 Q HA 0.304 4.644 4.340 -0.000 0.000 0.236 75 Q C 0.121 176.118 176.000 -0.006 0.000 0.857 75 Q CA 0.466 56.263 55.803 -0.009 0.000 1.025 75 Q CB 0.570 29.307 28.738 -0.002 0.000 1.124 75 Q HN 0.498 nan 8.270 nan 0.000 0.473 76 T N 1.153 115.697 114.554 -0.017 0.000 2.779 76 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 76 T C -0.709 173.957 174.700 -0.058 0.000 0.987 76 T CA -0.481 61.611 62.100 -0.013 0.000 0.966 76 T CB 1.309 70.175 68.868 -0.003 0.000 0.933 76 T HN 0.023 nan 8.240 nan 0.000 0.442 77 L N 5.393 126.576 121.223 -0.066 0.000 2.264 77 L HA 0.654 4.994 4.340 -0.000 0.000 0.289 77 L C -0.859 175.854 176.870 -0.261 0.000 1.044 77 L CA -0.375 54.325 54.840 -0.233 0.000 0.807 77 L CB 0.918 42.832 42.059 -0.241 0.000 1.192 77 L HN 0.432 nan 8.230 nan 0.000 0.425 78 V N 4.827 124.515 119.914 -0.378 0.000 2.604 78 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 78 V C -0.812 175.090 176.094 -0.320 0.000 1.043 78 V CA -0.763 61.423 62.300 -0.191 0.000 0.888 78 V CB 2.001 33.775 31.823 -0.080 0.000 0.995 78 V HN 0.660 nan 8.190 nan 0.000 0.429 79 W N 2.623 123.935 121.300 0.020 0.000 2.529 79 W HA 0.474 5.134 4.660 -0.000 0.000 0.321 79 W C -0.428 176.114 176.519 0.038 0.000 1.047 79 W CA -0.688 56.674 57.345 0.028 0.000 1.216 79 W CB 1.928 31.404 29.460 0.027 0.000 1.357 79 W HN 0.572 nan 8.180 nan 0.000 0.489 80 C N 6.289 125.734 119.300 0.242 0.000 2.251 80 C HA 0.687 5.147 4.460 -0.000 0.000 0.323 80 C C -0.300 174.853 174.990 0.271 0.000 1.241 80 C CA -0.286 58.853 59.018 0.202 0.000 1.601 80 C CB -1.305 26.505 27.740 0.116 0.000 2.251 80 C HN 0.490 nan 8.230 nan 0.000 0.488 81 L N 5.304 126.698 121.223 0.285 0.000 2.331 81 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 81 L C -0.124 177.020 176.870 0.456 0.000 1.022 81 L CA -0.233 54.796 54.840 0.315 0.000 0.812 81 L CB 1.290 43.467 42.059 0.196 0.000 1.257 81 L HN 0.699 nan 8.230 nan 0.000 0.435 82 H N 0.966 120.205 119.070 0.281 0.000 2.600 82 H HA 0.443 4.999 4.556 -0.000 0.000 0.357 82 H C -0.234 175.133 175.328 0.065 0.000 1.106 82 H CA -0.648 55.458 56.048 0.095 0.000 1.193 82 H CB 1.729 31.474 29.762 -0.029 0.000 1.594 82 H HN 0.601 nan 8.280 nan 0.000 0.526 83 K N 2.375 122.402 120.400 -0.621 0.000 3.134 83 K HA 0.290 4.610 4.320 -0.000 0.000 0.164 83 K C -0.472 175.676 176.600 -0.754 0.000 1.133 83 K CA 0.158 55.966 56.287 -0.799 0.000 1.402 83 K CB 0.321 32.209 32.500 -1.020 0.000 1.945 83 K HN 0.622 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.819 120.200 -0.636 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.165 56.400 -0.391 0.000 0.976 84 E CB 0.000 29.540 29.700 -0.266 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440