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 2e5l_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.306 177.300 0.010 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 R N 1.267 121.775 120.500 0.014 0.000 2.528 3 R HA 0.766 5.106 4.340 -0.000 0.000 0.271 3 R C -0.006 176.306 176.300 0.019 0.000 1.056 3 R CA -0.047 56.060 56.100 0.013 0.000 1.117 3 R CB 1.205 31.511 30.300 0.010 0.000 1.085 3 R HN 0.309 nan 8.270 nan 0.000 0.530 4 S N 0.482 116.191 115.700 0.016 0.000 2.547 4 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 4 S C -0.704 173.907 174.600 0.018 0.000 1.150 4 S CA -1.040 57.171 58.200 0.019 0.000 0.850 4 S CB 1.097 64.305 63.200 0.014 0.000 1.118 4 S HN 0.453 nan 8.310 nan 0.000 0.461 5 L N 2.192 123.430 121.223 0.025 0.000 2.732 5 L HA 0.344 4.684 4.340 -0.000 0.000 0.246 5 L C 0.469 177.351 176.870 0.020 0.000 1.407 5 L CA -1.123 53.732 54.840 0.025 0.000 0.861 5 L CB -0.102 41.987 42.059 0.050 0.000 1.161 5 L HN 0.963 nan 8.230 nan 0.000 0.510 6 K N 1.285 121.692 120.400 0.011 0.000 3.765 6 K HA -0.318 4.002 4.320 -0.000 0.000 0.216 6 K C -0.276 176.331 176.600 0.012 0.000 0.731 6 K CA 2.002 58.293 56.287 0.008 0.000 0.732 6 K CB -1.093 31.408 32.500 0.001 0.000 0.745 6 K HN 0.397 nan 8.250 nan 0.000 0.814 7 K N 0.390 120.798 120.400 0.012 0.000 2.675 7 K HA 0.650 4.970 4.320 -0.000 0.000 0.224 7 K C -0.446 176.167 176.600 0.021 0.000 1.003 7 K CA -0.215 56.081 56.287 0.015 0.000 1.034 7 K CB 1.605 34.111 32.500 0.010 0.000 1.218 7 K HN 1.028 nan 8.250 nan 0.000 0.507 8 G N 1.170 109.989 108.800 0.031 0.000 2.423 8 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.234 8 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.234 8 G C -0.498 174.446 174.900 0.073 0.000 2.480 8 G CA -1.112 44.015 45.100 0.044 0.000 0.953 8 G HN 0.297 nan 8.290 nan 0.000 0.575 9 V N 1.275 121.229 119.914 0.068 0.000 2.726 9 V HA 0.120 4.240 4.120 -0.000 0.000 0.304 9 V C 0.804 176.984 176.094 0.143 0.000 1.115 9 V CA 0.639 62.993 62.300 0.090 0.000 1.264 9 V CB 0.242 32.096 31.823 0.050 0.000 0.867 9 V HN 0.595 nan 8.190 nan 0.000 0.498 10 F N 6.519 126.467 119.950 -0.003 0.000 2.410 10 F HA 0.661 5.188 4.527 -0.000 0.000 0.349 10 F C -0.172 175.623 175.800 -0.008 0.000 1.117 10 F CA -0.492 57.502 58.000 -0.009 0.000 1.104 10 F CB 1.245 40.241 39.000 -0.008 0.000 1.122 10 F HN 0.230 nan 8.300 nan 0.000 0.483 11 V N 5.207 124.657 119.914 -0.773 0.000 2.808 11 V HA 0.215 4.335 4.120 -0.000 0.000 0.308 11 V C -0.990 174.588 176.094 -0.860 0.000 1.099 11 V CA -1.117 60.759 62.300 -0.707 0.000 0.920 11 V CB 1.963 33.606 31.823 -0.299 0.000 1.014 11 V HN 0.544 nan 8.190 nan 0.000 0.425 12 D N 3.345 123.305 120.400 -0.733 0.000 2.343 12 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 12 D C 1.097 177.172 176.300 -0.375 0.000 1.187 12 D CA 0.008 53.667 54.000 -0.568 0.000 0.875 12 D CB 1.377 41.921 40.800 -0.428 0.000 1.136 12 D HN 0.790 nan 8.370 nan 0.000 0.469 13 D N 2.856 123.050 120.400 -0.344 0.000 2.357 13 D HA -0.232 4.408 4.640 -0.000 0.000 0.216 13 D C 0.979 177.236 176.300 -0.072 0.000 0.973 13 D CA 0.903 54.801 54.000 -0.170 0.000 0.912 13 D CB 0.032 40.772 40.800 -0.099 0.000 0.900 13 D HN 0.468 nan 8.370 nan 0.000 0.501 14 H N 1.142 120.206 119.070 -0.010 0.000 2.293 14 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 14 H C 2.248 177.574 175.328 -0.003 0.000 1.082 14 H CA 1.557 57.612 56.048 0.012 0.000 1.308 14 H CB -0.329 29.458 29.762 0.043 0.000 1.375 14 H HN 0.340 nan 8.280 nan 0.000 0.495 15 L N -1.009 120.266 121.223 0.087 0.000 2.463 15 L HA 0.177 4.517 4.340 -0.000 0.000 0.219 15 L C 2.145 178.990 176.870 -0.042 0.000 1.088 15 L CA 0.539 55.389 54.840 0.017 0.000 0.849 15 L CB -1.404 40.658 42.059 0.005 0.000 1.012 15 L HN 0.009 nan 8.230 nan 0.000 0.468 16 L N 2.083 123.267 121.223 -0.065 0.000 1.933 16 L HA -0.238 4.102 4.340 -0.000 0.000 0.220 16 L C 2.670 179.505 176.870 -0.058 0.000 1.078 16 L CA 2.585 57.378 54.840 -0.079 0.000 0.773 16 L CB -1.032 40.971 42.059 -0.093 0.000 0.890 16 L HN 0.659 nan 8.230 nan 0.000 0.434 17 E N -0.677 119.501 120.200 -0.036 0.000 2.463 17 E HA -0.263 4.087 4.350 -0.000 0.000 0.201 17 E C 1.949 178.538 176.600 -0.018 0.000 1.045 17 E CA 1.188 57.576 56.400 -0.021 0.000 0.872 17 E CB -0.441 29.256 29.700 -0.006 0.000 0.797 17 E HN 0.662 nan 8.360 nan 0.000 0.538 18 K N 1.000 121.388 120.400 -0.020 0.000 2.211 18 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 18 K C 1.970 178.535 176.600 -0.059 0.000 1.052 18 K CA 0.613 56.888 56.287 -0.020 0.000 0.973 18 K CB 0.359 32.860 32.500 0.002 0.000 0.766 18 K HN 0.121 nan 8.250 nan 0.000 0.466 19 V N 1.914 121.768 119.914 -0.100 0.000 2.649 19 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 19 V C 1.886 177.886 176.094 -0.157 0.000 1.054 19 V CA 1.050 63.232 62.300 -0.197 0.000 1.073 19 V CB -0.126 31.530 31.823 -0.279 0.000 0.699 19 V HN 0.428 nan 8.190 nan 0.000 0.463 20 L N -0.857 120.313 121.223 -0.087 0.000 2.275 20 L HA 0.053 4.393 4.340 -0.000 0.000 0.215 20 L C 2.019 178.876 176.870 -0.022 0.000 1.119 20 L CA 1.733 56.547 54.840 -0.044 0.000 0.790 20 L CB -1.317 40.724 42.059 -0.030 0.000 0.919 20 L HN 0.263 nan 8.230 nan 0.000 0.443 21 E N 0.165 120.350 120.200 -0.024 0.000 2.511 21 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 21 E C 1.770 178.371 176.600 0.002 0.000 1.066 21 E CA 0.298 56.694 56.400 -0.007 0.000 0.871 21 E CB -0.021 29.675 29.700 -0.006 0.000 0.863 21 E HN 0.608 nan 8.360 nan 0.000 0.520 22 L N 0.349 121.572 121.223 -0.001 0.000 2.616 22 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 22 L C 1.290 178.215 176.870 0.091 0.000 1.110 22 L CA 0.014 54.879 54.840 0.042 0.000 0.884 22 L CB 0.148 42.229 42.059 0.036 0.000 1.115 22 L HN 0.012 nan 8.230 nan 0.000 0.481 23 N N 0.373 119.113 118.700 0.067 0.000 2.405 23 N HA 0.041 4.781 4.740 -0.000 0.000 0.175 23 N C 1.866 177.400 175.510 0.039 0.000 1.051 23 N CA 0.926 54.020 53.050 0.072 0.000 0.899 23 N CB 0.149 38.677 38.487 0.068 0.000 1.000 23 N HN 0.159 nan 8.380 nan 0.000 0.451 24 A N 1.311 124.148 122.820 0.027 0.000 1.933 24 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 24 A C 2.156 179.751 177.584 0.019 0.000 1.175 24 A CA 1.360 53.408 52.037 0.018 0.000 0.628 24 A CB -0.281 18.727 19.000 0.013 0.000 0.814 24 A HN 0.208 nan 8.150 nan 0.000 0.444 25 K N -2.005 118.409 120.400 0.023 0.000 2.262 25 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 25 K C 1.147 177.759 176.600 0.022 0.000 1.049 25 K CA 1.014 57.313 56.287 0.021 0.000 0.979 25 K CB 0.030 32.543 32.500 0.022 0.000 0.773 25 K HN 0.567 nan 8.250 nan 0.000 0.474 26 G N 0.078 108.897 108.800 0.031 0.000 1.844 26 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.177 26 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.177 26 G C -1.141 173.776 174.900 0.030 0.000 1.010 26 G CA -0.546 44.566 45.100 0.021 0.000 1.257 26 G HN 0.191 nan 8.290 nan 0.000 0.428 27 E N 0.482 120.692 120.200 0.017 0.000 2.339 27 E HA 0.709 5.059 4.350 -0.000 0.000 0.262 27 E C -0.213 176.418 176.600 0.051 0.000 0.934 27 E CA -0.643 55.763 56.400 0.009 0.000 0.802 27 E CB 2.645 32.315 29.700 -0.050 0.000 1.275 27 E HN 0.563 nan 8.360 nan 0.000 0.427 28 K N -0.052 120.398 120.400 0.082 0.000 2.082 28 K HA 0.495 4.815 4.320 -0.000 0.000 0.242 28 K C 0.630 177.265 176.600 0.058 0.000 1.070 28 K CA -0.393 55.940 56.287 0.076 0.000 0.892 28 K CB 1.406 33.966 32.500 0.100 0.000 1.417 28 K HN 0.253 nan 8.250 nan 0.000 0.541 29 R N -0.675 119.853 120.500 0.048 0.000 2.789 29 R HA 0.409 4.749 4.340 -0.000 0.000 0.166 29 R C -0.189 176.130 176.300 0.032 0.000 0.957 29 R CA -0.120 56.001 56.100 0.034 0.000 1.084 29 R CB 0.605 30.914 30.300 0.015 0.000 1.312 29 R HN 0.285 nan 8.270 nan 0.000 0.546 30 L N 1.951 123.182 121.223 0.013 0.000 2.408 30 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 30 L C -1.253 175.599 176.870 -0.031 0.000 0.986 30 L CA -0.872 53.962 54.840 -0.011 0.000 0.820 30 L CB 2.535 44.574 42.059 -0.033 0.000 1.303 30 L HN 0.039 nan 8.230 nan 0.000 0.411 31 I N 3.122 123.663 120.570 -0.049 0.000 2.646 31 I HA 0.446 4.616 4.170 -0.000 0.000 0.299 31 I C -0.502 175.526 176.117 -0.149 0.000 1.036 31 I CA -0.742 60.514 61.300 -0.073 0.000 1.074 31 I CB 2.111 40.081 38.000 -0.050 0.000 1.258 31 I HN 0.572 nan 8.210 nan 0.000 0.430 32 K N 2.709 122.996 120.400 -0.188 0.000 2.637 32 K HA 0.767 5.087 4.320 -0.000 0.000 0.248 32 K C -1.405 175.045 176.600 -0.251 0.000 0.971 32 K CA -0.541 55.523 56.287 -0.372 0.000 0.858 32 K CB 1.734 33.871 32.500 -0.606 0.000 1.170 32 K HN 0.533 nan 8.250 nan 0.000 0.443 33 T N 2.081 116.516 114.554 -0.197 0.000 3.295 33 T HA 0.192 4.542 4.350 -0.000 0.000 0.331 33 T C 0.228 174.935 174.700 0.012 0.000 1.142 33 T CA -0.829 61.265 62.100 -0.010 0.000 1.078 33 T CB 0.552 69.488 68.868 0.114 0.000 1.150 33 T HN 0.615 nan 8.240 nan 0.000 0.465 34 W N 2.002 123.386 121.300 0.140 0.000 2.338 34 W HA -0.104 4.556 4.660 -0.000 0.000 0.304 34 W C 1.676 178.259 176.519 0.107 0.000 1.212 34 W CA 1.170 58.571 57.345 0.093 0.000 1.264 34 W CB -0.570 28.861 29.460 -0.048 0.000 1.142 34 W HN 0.742 nan 8.180 nan 0.000 0.512 35 S N 2.480 118.382 115.700 0.336 0.000 2.887 35 S HA -0.080 4.390 4.470 -0.000 0.000 0.337 35 S C 0.954 175.649 174.600 0.159 0.000 1.209 35 S CA 0.189 58.535 58.200 0.242 0.000 1.186 35 S CB 0.040 63.384 63.200 0.239 0.000 0.925 35 S HN 0.451 nan 8.310 nan 0.000 0.522 36 R N 2.882 123.472 120.500 0.151 0.000 2.476 36 R HA 0.259 4.599 4.340 -0.000 0.000 0.276 36 R C 1.341 177.700 176.300 0.098 0.000 0.941 36 R CA -0.733 55.436 56.100 0.114 0.000 1.088 36 R CB -0.096 30.275 30.300 0.118 0.000 1.216 36 R HN 0.401 nan 8.270 nan 0.000 0.533 37 R N 1.900 122.476 120.500 0.126 0.000 2.139 37 R HA -0.036 4.304 4.340 -0.000 0.000 0.243 37 R C 0.716 177.102 176.300 0.143 0.000 1.145 37 R CA 1.345 57.548 56.100 0.171 0.000 0.976 37 R CB -0.465 30.009 30.300 0.291 0.000 0.866 37 R HN 0.346 nan 8.270 nan 0.000 0.449 38 S N 0.711 116.411 115.700 0.000 0.000 2.576 38 S HA 0.183 4.653 4.470 -0.000 0.000 0.276 38 S C 0.187 174.774 174.600 -0.021 0.000 1.339 38 S CA -0.602 57.526 58.200 -0.121 0.000 1.039 38 S CB 1.345 64.402 63.200 -0.238 0.000 0.902 38 S HN 0.060 nan 8.310 nan 0.000 0.516 39 T N 2.290 116.830 114.554 -0.024 0.000 2.913 39 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 39 T C 0.342 175.048 174.700 0.011 0.000 1.008 39 T CA -0.626 61.489 62.100 0.025 0.000 1.067 39 T CB 0.271 69.163 68.868 0.040 0.000 0.996 39 T HN 0.563 nan 8.240 nan 0.000 0.513 40 I N 2.608 123.208 120.570 0.050 0.000 2.352 40 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 40 I C 0.402 176.528 176.117 0.014 0.000 1.036 40 I CA -0.818 60.509 61.300 0.044 0.000 1.336 40 I CB 0.615 38.674 38.000 0.098 0.000 1.407 40 I HN 0.372 nan 8.210 nan 0.000 0.497 41 V N 4.328 124.239 119.914 -0.005 0.000 2.716 41 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 41 V C -2.015 174.074 176.094 -0.009 0.000 1.053 41 V CA -1.739 60.554 62.300 -0.012 0.000 0.984 41 V CB 0.946 32.756 31.823 -0.023 0.000 1.021 41 V HN 0.506 nan 8.190 nan 0.000 0.467 42 P HA -0.150 nan 4.420 nan 0.000 0.219 42 P C 1.338 178.636 177.300 -0.003 0.000 1.146 42 P CA 1.434 64.527 63.100 -0.012 0.000 0.808 42 P CB 0.091 31.783 31.700 -0.013 0.000 0.779 43 E N -0.997 119.204 120.200 0.001 0.000 2.478 43 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 43 E C 1.514 178.142 176.600 0.047 0.000 1.046 43 E CA 0.866 57.276 56.400 0.015 0.000 0.870 43 E CB -0.687 29.013 29.700 0.001 0.000 0.818 43 E HN 0.363 nan 8.360 nan 0.000 0.527 44 M N 0.878 120.504 119.600 0.043 0.000 2.514 44 M HA 0.084 4.564 4.480 -0.000 0.000 0.258 44 M C 0.423 176.830 176.300 0.179 0.000 1.159 44 M CA -0.046 55.310 55.300 0.094 0.000 1.116 44 M CB 0.759 33.361 32.600 0.004 0.000 1.333 44 M HN -0.165 nan 8.290 nan 0.000 0.487 45 V N 1.546 121.480 119.914 0.034 0.000 2.902 45 V HA -0.090 4.030 4.120 -0.000 0.000 0.297 45 V C 1.520 177.524 176.094 -0.150 0.000 1.230 45 V CA 1.534 63.791 62.300 -0.071 0.000 1.344 45 V CB -0.659 31.116 31.823 -0.081 0.000 0.889 45 V HN 0.853 nan 8.190 nan 0.000 0.515 46 G N 2.164 110.776 108.800 -0.313 0.000 2.267 46 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 46 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 46 G C 0.260 174.919 174.900 -0.402 0.000 0.998 46 G CA 0.407 45.254 45.100 -0.421 0.000 0.620 46 G HN 0.857 nan 8.290 nan 0.000 0.529 47 H N 0.624 119.584 119.070 -0.182 0.000 2.603 47 H HA 0.418 4.974 4.556 -0.000 0.000 0.370 47 H C -0.025 175.258 175.328 -0.074 0.000 1.225 47 H CA 1.127 57.120 56.048 -0.092 0.000 1.410 47 H CB 0.785 30.508 29.762 -0.066 0.000 1.495 47 H HN 0.117 nan 8.280 nan 0.000 0.602 48 T N 3.705 118.342 114.554 0.138 0.000 3.149 48 T HA 0.322 4.672 4.350 -0.000 0.000 0.373 48 T C 0.787 175.526 174.700 0.064 0.000 1.364 48 T CA -0.458 61.714 62.100 0.120 0.000 1.110 48 T CB -0.514 68.440 68.868 0.144 0.000 1.127 48 T HN 0.278 nan 8.240 nan 0.000 0.576 49 I N 2.255 122.848 120.570 0.039 0.000 2.428 49 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 49 I C 0.653 176.772 176.117 0.004 0.000 1.019 49 I CA -0.863 60.442 61.300 0.009 0.000 1.351 49 I CB 0.990 38.995 38.000 0.010 0.000 1.412 49 I HN 0.451 nan 8.210 nan 0.000 0.513 50 A N 7.010 129.807 122.820 -0.039 0.000 2.249 50 A HA 0.641 4.961 4.320 -0.000 0.000 0.314 50 A C -0.391 177.219 177.584 0.043 0.000 1.290 50 A CA -0.441 51.577 52.037 -0.033 0.000 0.893 50 A CB 0.567 19.471 19.000 -0.160 0.000 1.165 50 A HN 0.482 nan 8.150 nan 0.000 0.530 51 V N 2.566 122.554 119.914 0.124 0.000 2.612 51 V HA 0.231 4.351 4.120 -0.000 0.000 0.301 51 V C -0.322 175.844 176.094 0.120 0.000 1.046 51 V CA -0.574 61.804 62.300 0.130 0.000 0.946 51 V CB 1.427 33.315 31.823 0.108 0.000 1.003 51 V HN 0.798 nan 8.190 nan 0.000 0.459 52 Y N 3.754 123.909 120.300 -0.241 0.000 2.319 52 Y HA 0.268 4.818 4.550 -0.000 0.000 0.328 52 Y C 0.908 176.717 175.900 -0.152 0.000 1.133 52 Y CA 0.340 58.148 58.100 -0.487 0.000 1.265 52 Y CB 0.694 38.718 38.460 -0.726 0.000 1.218 52 Y HN 0.720 nan 8.280 nan 0.000 0.508 53 N N 2.071 120.472 118.700 -0.498 0.000 2.605 53 N HA 0.222 4.962 4.740 -0.000 0.000 0.277 53 N C 1.216 176.591 175.510 -0.226 0.000 1.355 53 N CA 0.673 53.569 53.050 -0.257 0.000 0.849 53 N CB -0.379 37.966 38.487 -0.236 0.000 1.111 53 N HN 0.841 nan 8.380 nan 0.000 0.441 54 G N -0.565 108.129 108.800 -0.177 0.000 2.595 54 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.213 54 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.213 54 G C 1.272 176.129 174.900 -0.072 0.000 1.141 54 G CA 0.624 45.716 45.100 -0.015 0.000 0.806 54 G HN 0.417 nan 8.290 nan 0.000 0.530 55 K N -1.708 118.477 120.400 -0.358 0.000 2.631 55 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 55 K C 0.593 176.883 176.600 -0.517 0.000 1.481 55 K CA -0.203 55.903 56.287 -0.301 0.000 1.087 55 K CB 0.304 32.754 32.500 -0.084 0.000 1.502 55 K HN 0.041 nan 8.250 nan 0.000 0.560 56 Q N 0.213 119.718 119.800 -0.492 0.000 2.189 56 Q HA 0.137 4.477 4.340 -0.000 0.000 0.193 56 Q C -0.551 175.159 176.000 -0.483 0.000 1.034 56 Q CA 0.069 55.667 55.803 -0.342 0.000 1.062 56 Q CB 0.751 29.390 28.738 -0.163 0.000 1.118 56 Q HN 0.259 nan 8.270 nan 0.000 0.569 57 H N 0.691 119.643 119.070 -0.198 0.000 2.380 57 H HA 0.227 4.783 4.556 -0.000 0.000 0.231 57 H C -0.889 174.385 175.328 -0.090 0.000 1.415 57 H CA -0.356 55.607 56.048 -0.141 0.000 1.433 57 H CB 0.105 29.816 29.762 -0.085 0.000 1.544 57 H HN 0.250 nan 8.280 nan 0.000 0.503 58 V N 2.281 122.219 119.914 0.041 0.000 2.493 58 V HA 0.209 4.329 4.120 -0.000 0.000 0.292 58 V C -2.229 173.895 176.094 0.051 0.000 1.016 58 V CA -1.402 60.920 62.300 0.037 0.000 1.097 58 V CB 0.327 32.167 31.823 0.028 0.000 0.947 58 V HN 0.348 nan 8.190 nan 0.000 0.479 59 P HA 0.337 nan 4.420 nan 0.000 0.275 59 P C -0.750 176.571 177.300 0.035 0.000 1.227 59 P CA -0.177 62.938 63.100 0.024 0.000 0.781 59 P CB 1.595 33.302 31.700 0.011 0.000 0.906 60 V N 4.247 124.182 119.914 0.035 0.000 2.443 60 V HA 0.187 4.307 4.120 -0.000 0.000 0.293 60 V C -0.396 175.706 176.094 0.013 0.000 1.021 60 V CA -0.830 61.474 62.300 0.006 0.000 0.848 60 V CB 0.971 32.789 31.823 -0.009 0.000 0.998 60 V HN 0.453 nan 8.190 nan 0.000 0.424 61 Y N 5.406 125.632 120.300 -0.123 0.000 2.335 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 61 Y C -0.208 175.591 175.900 -0.168 0.000 1.094 61 Y CA -0.723 57.310 58.100 -0.111 0.000 1.253 61 Y CB 1.256 39.660 38.460 -0.093 0.000 1.203 61 Y HN 0.647 nan 8.280 nan 0.000 0.508 62 I N 6.004 126.254 120.570 -0.533 0.000 2.359 62 I HA 0.413 4.583 4.170 -0.000 0.000 0.294 62 I C -0.505 175.310 176.117 -0.504 0.000 0.987 62 I CA 0.163 61.200 61.300 -0.439 0.000 1.225 62 I CB 1.171 39.018 38.000 -0.255 0.000 1.366 62 I HN 0.707 nan 8.210 nan 0.000 0.466 63 T N 4.930 119.309 114.554 -0.291 0.000 2.942 63 T HA 0.257 4.607 4.350 -0.000 0.000 0.289 63 T C 0.771 175.404 174.700 -0.111 0.000 1.044 63 T CA -0.344 61.644 62.100 -0.186 0.000 1.023 63 T CB 1.653 70.470 68.868 -0.086 0.000 1.123 63 T HN 0.609 nan 8.240 nan 0.000 0.512 64 E N 1.954 122.106 120.200 -0.079 0.000 2.097 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 64 E C 1.923 178.498 176.600 -0.041 0.000 1.000 64 E CA 1.876 58.244 56.400 -0.054 0.000 0.804 64 E CB -0.103 29.573 29.700 -0.038 0.000 0.740 64 E HN 0.639 nan 8.360 nan 0.000 0.454 65 N N 0.454 119.137 118.700 -0.029 0.000 2.494 65 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 65 N C 1.113 176.613 175.510 -0.015 0.000 1.076 65 N CA 1.028 54.068 53.050 -0.017 0.000 0.908 65 N CB -0.304 38.186 38.487 0.006 0.000 0.967 65 N HN 0.426 nan 8.380 nan 0.000 0.449 66 M N -1.589 118.008 119.600 -0.005 0.000 2.972 66 M HA 0.401 4.881 4.480 -0.000 0.000 0.323 66 M C -0.250 176.080 176.300 0.050 0.000 1.213 66 M CA -0.455 54.886 55.300 0.069 0.000 0.935 66 M CB 0.998 33.670 32.600 0.121 0.000 1.289 66 M HN -0.259 nan 8.290 nan 0.000 0.525 67 V N -0.091 119.798 119.914 -0.043 0.000 2.825 67 V HA 0.141 4.261 4.120 -0.000 0.000 0.246 67 V C 2.330 178.389 176.094 -0.058 0.000 1.068 67 V CA 1.574 63.858 62.300 -0.026 0.000 1.088 67 V CB -0.419 31.382 31.823 -0.037 0.000 0.733 67 V HN 0.777 nan 8.190 nan 0.000 0.468 68 G N -0.607 108.079 108.800 -0.190 0.000 2.708 68 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.210 68 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.210 68 G C 0.627 175.422 174.900 -0.175 0.000 1.141 68 G CA 0.396 45.364 45.100 -0.220 0.000 0.788 68 G HN 0.505 nan 8.290 nan 0.000 0.531 69 H N -0.555 118.558 119.070 0.071 0.000 2.748 69 H HA 0.552 5.108 4.556 -0.000 0.000 0.315 69 H C -0.040 175.295 175.328 0.012 0.000 1.429 69 H CA -0.577 55.475 56.048 0.007 0.000 1.444 69 H CB 0.956 30.676 29.762 -0.071 0.000 1.827 69 H HN -0.004 nan 8.280 nan 0.000 0.754 70 K N 0.276 120.710 120.400 0.056 0.000 2.185 70 K HA 0.309 4.629 4.320 -0.000 0.000 0.240 70 K C 1.376 177.962 176.600 -0.023 0.000 0.983 70 K CA -0.714 55.586 56.287 0.022 0.000 0.873 70 K CB 1.929 34.425 32.500 -0.005 0.000 1.118 70 K HN 0.232 nan 8.250 nan 0.000 0.441 71 L N 0.925 122.208 121.223 0.099 0.000 2.017 71 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 71 L C 2.282 179.207 176.870 0.091 0.000 1.073 71 L CA 1.770 56.730 54.840 0.200 0.000 0.745 71 L CB -0.595 41.559 42.059 0.158 0.000 0.894 71 L HN 1.020 nan 8.230 nan 0.000 0.432 72 G N -0.597 108.213 108.800 0.017 0.000 2.469 72 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 72 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 72 G C 1.352 176.187 174.900 -0.108 0.000 1.136 72 G CA 0.611 45.705 45.100 -0.010 0.000 0.759 72 G HN 0.430 nan 8.290 nan 0.000 0.562 73 E N -0.560 119.462 120.200 -0.297 0.000 2.401 73 E HA -0.051 4.299 4.350 -0.000 0.000 0.199 73 E C 1.290 177.572 176.600 -0.531 0.000 1.023 73 E CA 0.430 56.531 56.400 -0.497 0.000 0.859 73 E CB -0.157 29.087 29.700 -0.761 0.000 0.780 73 E HN 0.704 nan 8.360 nan 0.000 0.523 74 F N -0.645 119.316 119.950 0.018 0.000 2.678 74 F HA 0.292 4.819 4.527 -0.000 0.000 0.305 74 F C 0.707 176.518 175.800 0.018 0.000 1.090 74 F CA -0.630 57.384 58.000 0.024 0.000 1.272 74 F CB 0.887 39.911 39.000 0.039 0.000 1.060 74 F HN -0.171 nan 8.300 nan 0.000 0.576 75 A N 2.680 125.574 122.820 0.124 0.000 2.277 75 A HA 0.508 4.828 4.320 -0.000 0.000 0.318 75 A C -2.494 175.112 177.584 0.036 0.000 1.339 75 A CA -1.558 50.526 52.037 0.078 0.000 0.875 75 A CB -0.170 18.869 19.000 0.065 0.000 1.158 75 A HN -0.110 nan 8.150 nan 0.000 0.514 76 P HA 0.268 nan 4.420 nan 0.000 0.281 76 P C 0.236 177.540 177.300 0.007 0.000 1.252 76 P CA 0.002 63.113 63.100 0.017 0.000 0.778 76 P CB 1.604 33.320 31.700 0.027 0.000 0.895 77 T N 1.681 116.238 114.554 0.005 0.000 3.042 77 T HA 0.093 4.443 4.350 -0.000 0.000 0.245 77 T C 0.825 175.531 174.700 0.009 0.000 1.029 77 T CA 0.312 62.414 62.100 0.004 0.000 1.120 77 T CB 0.059 68.934 68.868 0.013 0.000 0.917 77 T HN 0.357 nan 8.240 nan 0.000 0.467 78 R N 2.716 123.224 120.500 0.014 0.000 2.267 78 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 78 R C -0.598 175.735 176.300 0.055 0.000 1.067 78 R CA -0.075 56.042 56.100 0.029 0.000 0.936 78 R CB 0.396 30.703 30.300 0.011 0.000 1.006 78 R HN 0.099 nan 8.270 nan 0.000 0.452 79 T N 3.862 118.457 114.554 0.068 0.000 2.729 79 T HA 0.163 4.513 4.350 -0.000 0.000 0.296 79 T C -0.869 173.927 174.700 0.159 0.000 0.928 79 T CA -0.087 62.061 62.100 0.080 0.000 1.045 79 T CB 0.103 68.997 68.868 0.043 0.000 0.902 79 T HN 0.392 nan 8.240 nan 0.000 0.500 80 Y N 3.284 123.582 120.300 -0.002 0.000 2.576 80 Y HA 0.607 5.157 4.550 -0.000 0.000 0.346 80 Y C 0.282 176.182 175.900 -0.001 0.000 1.018 80 Y CA -1.232 56.867 58.100 -0.001 0.000 1.050 80 Y CB 1.298 39.757 38.460 -0.001 0.000 1.280 80 Y HN 0.847 nan 8.280 nan 0.000 0.474 81 R N 0.000 119.956 120.500 -0.907 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.718 56.100 -0.637 0.000 0.921 81 R CB 0.000 30.069 30.300 -0.384 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535