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 2ek0_1_A DATA FIRST_RESID 1 DATA SEQUENCE METLRVSSKS RPNSVAGAIA AMLRTKGEVE VQAIGPQAVN QAVKAIAIAR DATA SEQUENCE GYIAPDNLDL VVKPAFVKLE LENEERTALK FSIKAHPLET 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 1.113 121.322 120.200 0.015 0.000 2.390 2 E HA 0.358 4.711 4.350 0.005 0.000 0.261 2 E C -0.572 176.039 176.600 0.018 0.000 1.076 2 E CA 0.103 56.511 56.400 0.013 0.000 0.905 2 E CB 1.127 30.832 29.700 0.009 0.000 0.984 2 E HN 0.426 nan 8.360 nan 0.000 0.427 3 T N 2.639 117.204 114.554 0.018 0.000 2.771 3 T HA 0.390 4.744 4.350 0.005 0.000 0.281 3 T C -0.205 174.508 174.700 0.022 0.000 0.982 3 T CA -0.595 61.520 62.100 0.024 0.000 0.978 3 T CB 0.424 69.307 68.868 0.024 0.000 0.930 3 T HN 0.205 nan 8.240 nan 0.000 0.447 4 L N 3.822 125.061 121.223 0.027 0.000 2.296 4 L HA 0.517 4.860 4.340 0.005 0.000 0.286 4 L C 0.519 177.408 176.870 0.031 0.000 1.023 4 L CA -0.813 54.040 54.840 0.022 0.000 0.812 4 L CB 1.202 43.270 42.059 0.015 0.000 1.223 4 L HN 0.384 nan 8.230 nan 0.000 0.421 5 R N 2.856 123.372 120.500 0.026 0.000 2.312 5 R HA 0.582 4.925 4.340 0.005 0.000 0.311 5 R C -0.954 175.362 176.300 0.028 0.000 1.004 5 R CA -0.681 55.438 56.100 0.032 0.000 0.902 5 R CB 2.172 32.489 30.300 0.027 0.000 1.073 5 R HN 0.296 nan 8.270 nan 0.000 0.457 6 V N 2.201 122.137 119.914 0.037 0.000 2.581 6 V HA 0.362 4.486 4.120 0.005 0.000 0.303 6 V C 0.246 176.358 176.094 0.029 0.000 1.041 6 V CA -0.497 61.819 62.300 0.026 0.000 0.907 6 V CB 1.855 33.690 31.823 0.019 0.000 0.994 6 V HN 0.994 nan 8.190 nan 0.000 0.442 7 S N 2.091 117.803 115.700 0.020 0.000 2.751 7 S HA 0.411 4.884 4.470 0.005 0.000 0.310 7 S C 0.921 175.531 174.600 0.017 0.000 1.128 7 S CA -0.157 58.056 58.200 0.021 0.000 0.931 7 S CB 1.656 64.866 63.200 0.016 0.000 1.177 7 S HN 0.501 nan 8.310 nan 0.000 0.530 8 S N 0.554 116.264 115.700 0.017 0.000 2.419 8 S HA -0.041 4.432 4.470 0.005 0.000 0.233 8 S C 1.343 175.949 174.600 0.009 0.000 1.016 8 S CA 1.139 59.347 58.200 0.014 0.000 0.974 8 S CB -0.380 62.829 63.200 0.015 0.000 0.786 8 S HN 0.670 nan 8.310 nan 0.000 0.492 9 K N 1.071 121.476 120.400 0.008 0.000 2.367 9 K HA 0.228 4.551 4.320 0.005 0.000 0.194 9 K C 0.232 176.834 176.600 0.003 0.000 1.027 9 K CA -0.082 56.209 56.287 0.005 0.000 1.075 9 K CB 0.275 32.778 32.500 0.006 0.000 0.845 9 K HN 0.093 nan 8.250 nan 0.000 0.529 10 S N 1.759 117.461 115.700 0.003 0.000 2.558 10 S HA 0.044 4.517 4.470 0.005 0.000 0.288 10 S C 0.134 174.732 174.600 -0.002 0.000 1.318 10 S CA 0.180 58.380 58.200 0.000 0.000 1.056 10 S CB 0.410 63.609 63.200 -0.001 0.000 0.853 10 S HN 0.199 nan 8.310 nan 0.000 0.505 11 R N 3.269 123.768 120.500 -0.002 0.000 2.229 11 R HA 0.225 4.568 4.340 0.005 0.000 0.328 11 R C -1.920 174.380 176.300 -0.000 0.000 1.009 11 R CA -1.965 54.135 56.100 -0.000 0.000 0.864 11 R CB 0.499 30.801 30.300 0.003 0.000 1.085 11 R HN 0.382 nan 8.270 nan 0.000 0.453 12 P HA -0.299 nan 4.420 nan 0.000 0.216 12 P C 0.652 177.963 177.300 0.019 0.000 1.157 12 P CA 1.431 64.527 63.100 -0.007 0.000 0.880 12 P CB 0.125 31.815 31.700 -0.017 0.000 0.791 13 N N -0.916 117.805 118.700 0.035 0.000 2.188 13 N HA -0.129 4.614 4.740 0.005 0.000 0.184 13 N C 1.807 177.362 175.510 0.074 0.000 1.018 13 N CA 1.486 54.588 53.050 0.086 0.000 0.858 13 N CB -0.069 38.468 38.487 0.083 0.000 0.989 13 N HN 0.140 nan 8.380 nan 0.000 0.426 14 S N -0.101 115.616 115.700 0.029 0.000 2.387 14 S HA -0.040 4.433 4.470 0.005 0.000 0.226 14 S C 2.110 176.709 174.600 -0.002 0.000 1.026 14 S CA 0.806 59.008 58.200 0.002 0.000 0.972 14 S CB -0.554 62.643 63.200 -0.005 0.000 0.814 14 S HN 0.095 nan 8.310 nan 0.000 0.477 15 V N 2.661 122.578 119.914 0.004 0.000 2.427 15 V HA -0.066 4.057 4.120 0.005 0.000 0.248 15 V C 3.185 179.284 176.094 0.008 0.000 1.051 15 V CA 1.557 63.855 62.300 -0.004 0.000 1.048 15 V CB -1.540 30.275 31.823 -0.013 0.000 0.666 15 V HN 0.673 nan 8.190 nan 0.000 0.456 16 A N 0.650 123.495 122.820 0.042 0.000 1.940 16 A HA -0.118 4.205 4.320 0.005 0.000 0.219 16 A C 2.411 180.055 177.584 0.100 0.000 1.176 16 A CA 1.994 54.091 52.037 0.101 0.000 0.631 16 A CB -1.154 17.960 19.000 0.190 0.000 0.814 16 A HN 0.530 nan 8.150 nan 0.000 0.446 17 G N -0.623 108.179 108.800 0.004 0.000 2.402 17 G HA2 0.027 3.990 3.960 0.005 0.000 0.216 17 G HA3 0.027 3.990 3.960 0.005 0.000 0.216 17 G C 1.748 176.588 174.900 -0.101 0.000 1.162 17 G CA 1.398 46.393 45.100 -0.175 0.000 0.777 17 G HN 0.781 nan 8.290 nan 0.000 0.539 18 A N 0.815 123.603 122.820 -0.053 0.000 1.877 18 A HA 0.044 4.367 4.320 0.005 0.000 0.216 18 A C 2.406 179.976 177.584 -0.023 0.000 1.186 18 A CA 1.300 53.314 52.037 -0.037 0.000 0.620 18 A CB -0.399 18.587 19.000 -0.024 0.000 0.822 18 A HN 0.362 nan 8.150 nan 0.000 0.443 19 I N -0.188 120.377 120.570 -0.009 0.000 2.163 19 I HA -0.330 3.843 4.170 0.005 0.000 0.243 19 I C 3.014 179.133 176.117 0.003 0.000 1.085 19 I CA 1.193 62.493 61.300 -0.001 0.000 1.347 19 I CB -0.386 37.614 38.000 0.001 0.000 1.044 19 I HN 0.376 nan 8.210 nan 0.000 0.408 20 A N 0.675 123.504 122.820 0.014 0.000 1.908 20 A HA -0.224 4.099 4.320 0.005 0.000 0.218 20 A C 2.527 180.104 177.584 -0.011 0.000 1.181 20 A CA 2.101 54.151 52.037 0.021 0.000 0.627 20 A CB -0.926 18.105 19.000 0.052 0.000 0.818 20 A HN 0.464 nan 8.150 nan 0.000 0.445 21 A N -1.184 121.614 122.820 -0.036 0.000 1.933 21 A HA -0.093 4.230 4.320 0.005 0.000 0.218 21 A C 2.138 179.710 177.584 -0.020 0.000 1.175 21 A CA 1.959 53.974 52.037 -0.037 0.000 0.628 21 A CB -0.441 18.529 19.000 -0.050 0.000 0.814 21 A HN 0.426 nan 8.150 nan 0.000 0.444 22 M N -0.434 119.158 119.600 -0.014 0.000 2.229 22 M HA 0.031 4.515 4.480 0.005 0.000 0.264 22 M C 2.056 178.355 176.300 -0.002 0.000 1.063 22 M CA 1.066 56.362 55.300 -0.006 0.000 1.114 22 M CB -1.323 31.276 32.600 -0.002 0.000 1.387 22 M HN 0.381 nan 8.290 nan 0.000 0.420 23 L N -0.882 120.340 121.223 -0.001 0.000 2.109 23 L HA -0.172 4.171 4.340 0.005 0.000 0.207 23 L C 2.644 179.514 176.870 -0.000 0.000 1.086 23 L CA 0.888 55.728 54.840 -0.000 0.000 0.760 23 L CB -0.580 41.478 42.059 -0.003 0.000 0.910 23 L HN 0.215 nan 8.230 nan 0.000 0.437 24 R N 0.349 120.847 120.500 -0.003 0.000 2.115 24 R HA -0.127 4.216 4.340 0.005 0.000 0.230 24 R C 2.247 178.546 176.300 -0.002 0.000 1.111 24 R CA 2.047 58.145 56.100 -0.002 0.000 0.976 24 R CB -0.483 29.813 30.300 -0.006 0.000 0.870 24 R HN 0.491 nan 8.270 nan 0.000 0.445 25 T N -2.502 112.050 114.554 -0.003 0.000 2.953 25 T HA 0.147 4.500 4.350 0.005 0.000 0.247 25 T C 1.408 176.109 174.700 0.002 0.000 1.029 25 T CA 0.273 62.372 62.100 -0.002 0.000 1.144 25 T CB 0.088 68.953 68.868 -0.006 0.000 0.870 25 T HN 0.021 nan 8.240 nan 0.000 0.446 26 K N 0.652 121.053 120.400 0.003 0.000 2.360 26 K HA 0.369 4.692 4.320 0.005 0.000 0.196 26 K C 1.699 178.305 176.600 0.010 0.000 1.049 26 K CA 0.691 56.982 56.287 0.006 0.000 1.049 26 K CB 0.658 33.162 32.500 0.006 0.000 0.881 26 K HN 0.576 nan 8.250 nan 0.000 0.542 27 G N 2.707 111.512 108.800 0.010 0.000 2.179 27 G HA2 -0.303 3.660 3.960 0.005 0.000 0.260 27 G HA3 -0.303 3.660 3.960 0.005 0.000 0.260 27 G C -0.100 174.810 174.900 0.017 0.000 0.977 27 G CA 1.001 46.110 45.100 0.014 0.000 0.641 27 G HN 0.475 nan 8.290 nan 0.000 0.533 28 E N -2.326 117.883 120.200 0.015 0.000 2.416 28 E HA 0.744 5.097 4.350 0.005 0.000 0.280 28 E C -1.371 175.240 176.600 0.017 0.000 1.055 28 E CA -0.645 55.766 56.400 0.019 0.000 0.825 28 E CB 2.245 31.959 29.700 0.023 0.000 1.312 28 E HN 1.225 nan 8.360 nan 0.000 0.452 29 V N 0.180 120.108 119.914 0.023 0.000 3.236 29 V HA 0.455 4.578 4.120 0.005 0.000 0.287 29 V C -2.078 174.039 176.094 0.038 0.000 1.491 29 V CA -0.188 62.127 62.300 0.024 0.000 1.037 29 V CB 2.036 33.869 31.823 0.017 0.000 1.160 29 V HN 0.944 nan 8.190 nan 0.000 0.453 30 E N 3.725 123.951 120.200 0.043 0.000 2.238 30 E HA 0.796 5.149 4.350 0.005 0.000 0.267 30 E C -1.987 174.660 176.600 0.078 0.000 0.887 30 E CA -0.781 55.659 56.400 0.066 0.000 0.769 30 E CB 2.443 32.174 29.700 0.052 0.000 1.187 30 E HN 0.517 nan 8.360 nan 0.000 0.416 31 V N 3.022 123.017 119.914 0.135 0.000 2.448 31 V HA 0.275 4.398 4.120 0.005 0.000 0.295 31 V C -0.535 175.690 176.094 0.219 0.000 1.025 31 V CA -0.700 61.687 62.300 0.145 0.000 0.859 31 V CB 1.510 33.395 31.823 0.104 0.000 0.988 31 V HN 0.731 nan 8.190 nan 0.000 0.431 32 Q N 2.821 122.704 119.800 0.139 0.000 2.293 32 Q HA 0.825 5.169 4.340 0.005 0.000 0.261 32 Q C -0.526 175.550 176.000 0.128 0.000 0.960 32 Q CA -0.510 55.362 55.803 0.115 0.000 0.882 32 Q CB 2.490 31.264 28.738 0.061 0.000 1.275 32 Q HN 0.899 nan 8.270 nan 0.000 0.445 33 A N 3.153 126.057 122.820 0.140 0.000 2.449 33 A HA 0.780 5.103 4.320 0.005 0.000 0.302 33 A C -1.169 176.467 177.584 0.087 0.000 1.048 33 A CA -0.596 51.521 52.037 0.132 0.000 0.708 33 A CB 1.148 20.282 19.000 0.224 0.000 1.274 33 A HN 0.721 nan 8.150 nan 0.000 0.410 34 I N 1.584 122.196 120.570 0.070 0.000 2.466 34 I HA 0.655 4.828 4.170 0.005 0.000 0.289 34 I C 0.469 176.620 176.117 0.057 0.000 1.026 34 I CA -0.123 61.212 61.300 0.059 0.000 1.078 34 I CB 1.939 39.968 38.000 0.048 0.000 1.249 34 I HN 1.317 nan 8.210 nan 0.000 0.429 35 G N 6.134 114.970 108.800 0.060 0.000 2.712 35 G HA2 -0.104 3.859 3.960 0.005 0.000 0.686 35 G HA3 -0.104 3.859 3.960 0.005 0.000 0.686 35 G C -2.663 172.271 174.900 0.056 0.000 1.181 35 G CA -1.059 44.073 45.100 0.053 0.000 0.762 35 G HN 0.457 nan 8.290 nan 0.000 0.641 36 P HA -0.176 nan 4.420 nan 0.000 0.214 36 P C 1.902 179.227 177.300 0.042 0.000 1.169 36 P CA 1.973 65.102 63.100 0.048 0.000 0.908 36 P CB 0.139 31.861 31.700 0.038 0.000 0.791 37 Q N -0.532 119.288 119.800 0.032 0.000 2.084 37 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 37 Q C 2.085 178.100 176.000 0.025 0.000 0.978 37 Q CA 2.073 57.890 55.803 0.024 0.000 0.844 37 Q CB -1.315 27.434 28.738 0.018 0.000 0.898 37 Q HN 0.133 nan 8.270 nan 0.000 0.426 38 A N -0.845 121.995 122.820 0.034 0.000 1.933 38 A HA -0.116 4.207 4.320 0.005 0.000 0.218 38 A C 2.258 179.873 177.584 0.051 0.000 1.175 38 A CA 1.547 53.606 52.037 0.038 0.000 0.628 38 A CB -0.728 18.301 19.000 0.048 0.000 0.814 38 A HN 0.265 nan 8.150 nan 0.000 0.444 39 V N 0.685 120.648 119.914 0.081 0.000 2.358 39 V HA -0.248 3.875 4.120 0.005 0.000 0.246 39 V C 2.434 178.555 176.094 0.044 0.000 1.047 39 V CA 2.298 64.677 62.300 0.132 0.000 1.035 39 V CB -1.028 30.891 31.823 0.160 0.000 0.658 39 V HN 0.741 nan 8.190 nan 0.000 0.452 40 N N -0.101 118.615 118.700 0.026 0.000 2.120 40 N HA -0.200 4.543 4.740 0.005 0.000 0.188 40 N C 1.916 177.403 175.510 -0.038 0.000 1.024 40 N CA 1.440 54.488 53.050 -0.004 0.000 0.852 40 N CB -0.138 38.352 38.487 0.005 0.000 1.003 40 N HN 0.379 nan 8.380 nan 0.000 0.424 41 Q N 0.047 119.829 119.800 -0.029 0.000 2.084 41 Q HA -0.043 4.300 4.340 0.005 0.000 0.202 41 Q C 2.124 178.071 176.000 -0.089 0.000 0.978 41 Q CA 1.479 57.256 55.803 -0.043 0.000 0.844 41 Q CB -0.753 27.972 28.738 -0.022 0.000 0.898 41 Q HN 0.522 nan 8.270 nan 0.000 0.426 42 A N 0.520 123.265 122.820 -0.124 0.000 1.877 42 A HA -0.134 4.189 4.320 0.005 0.000 0.216 42 A C 2.480 179.838 177.584 -0.377 0.000 1.186 42 A CA 1.690 53.574 52.037 -0.256 0.000 0.620 42 A CB -0.750 18.049 19.000 -0.334 0.000 0.822 42 A HN 0.208 nan 8.150 nan 0.000 0.443 43 V N 0.196 119.892 119.914 -0.363 0.000 2.343 43 V HA -0.284 3.840 4.120 0.005 0.000 0.247 43 V C 2.443 178.427 176.094 -0.184 0.000 1.051 43 V CA 2.372 64.485 62.300 -0.311 0.000 1.036 43 V CB -0.721 31.002 31.823 -0.168 0.000 0.654 43 V HN 0.548 nan 8.190 nan 0.000 0.451 44 K N 0.312 120.635 120.400 -0.128 0.000 2.057 44 K HA -0.145 4.178 4.320 0.005 0.000 0.207 44 K C 2.308 178.855 176.600 -0.088 0.000 1.049 44 K CA 1.496 57.730 56.287 -0.088 0.000 0.931 44 K CB -0.431 32.032 32.500 -0.061 0.000 0.714 44 K HN 0.482 nan 8.250 nan 0.000 0.440 45 A N 1.417 124.178 122.820 -0.099 0.000 1.902 45 A HA -0.142 4.181 4.320 0.005 0.000 0.217 45 A C 2.111 179.651 177.584 -0.073 0.000 1.181 45 A CA 1.266 53.261 52.037 -0.069 0.000 0.623 45 A CB -0.542 18.416 19.000 -0.069 0.000 0.818 45 A HN 0.172 nan 8.150 nan 0.000 0.443 46 I N -0.309 120.184 120.570 -0.128 0.000 2.252 46 I HA -0.262 3.911 4.170 0.005 0.000 0.245 46 I C 2.976 179.040 176.117 -0.087 0.000 1.102 46 I CA 1.022 62.253 61.300 -0.116 0.000 1.385 46 I CB -0.344 37.547 38.000 -0.182 0.000 1.064 46 I HN 0.351 nan 8.210 nan 0.000 0.414 47 A N 1.040 123.803 122.820 -0.095 0.000 1.902 47 A HA -0.177 4.146 4.320 0.005 0.000 0.217 47 A C 2.301 179.829 177.584 -0.094 0.000 1.181 47 A CA 1.552 53.539 52.037 -0.083 0.000 0.623 47 A CB -0.836 18.118 19.000 -0.077 0.000 0.818 47 A HN 0.384 nan 8.150 nan 0.000 0.443 48 I N -0.257 120.256 120.570 -0.095 0.000 2.226 48 I HA -0.263 3.910 4.170 0.005 0.000 0.245 48 I C 2.931 178.954 176.117 -0.157 0.000 1.100 48 I CA 0.947 62.161 61.300 -0.143 0.000 1.374 48 I CB -0.326 37.617 38.000 -0.095 0.000 1.057 48 I HN 0.355 nan 8.210 nan 0.000 0.413 49 A N 0.912 123.719 122.820 -0.022 0.000 1.978 49 A HA -0.230 4.094 4.320 0.005 0.000 0.220 49 A C 2.350 179.940 177.584 0.009 0.000 1.170 49 A CA 1.518 53.601 52.037 0.078 0.000 0.636 49 A CB -0.606 18.428 19.000 0.057 0.000 0.810 49 A HN 0.353 nan 8.150 nan 0.000 0.448 50 R N -0.994 119.474 120.500 -0.054 0.000 2.096 50 R HA -0.118 4.225 4.340 0.005 0.000 0.235 50 R C 2.319 178.572 176.300 -0.079 0.000 1.127 50 R CA 1.115 57.178 56.100 -0.061 0.000 0.968 50 R CB -0.588 29.670 30.300 -0.070 0.000 0.861 50 R HN 0.534 nan 8.270 nan 0.000 0.440 51 G N -0.339 108.368 108.800 -0.155 0.000 2.443 51 G HA2 -0.228 3.735 3.960 0.005 0.000 0.219 51 G HA3 -0.228 3.735 3.960 0.005 0.000 0.219 51 G C 0.804 175.604 174.900 -0.166 0.000 1.131 51 G CA 0.450 45.428 45.100 -0.204 0.000 0.775 51 G HN 0.261 nan 8.290 nan 0.000 0.547 52 Y N 0.682 120.964 120.300 -0.030 0.000 2.420 52 Y HA 0.153 4.706 4.550 0.005 0.000 0.292 52 Y C 2.632 178.516 175.900 -0.028 0.000 1.119 52 Y CA 0.274 58.358 58.100 -0.027 0.000 1.229 52 Y CB -0.118 38.326 38.460 -0.027 0.000 1.026 52 Y HN 0.356 nan 8.280 nan 0.000 0.554 53 I N -3.652 116.982 120.570 0.107 0.000 3.427 53 I HA 0.242 4.415 4.170 0.005 0.000 0.288 53 I C 2.155 178.281 176.117 0.014 0.000 1.249 53 I CA 0.799 62.128 61.300 0.047 0.000 1.421 53 I CB -0.512 37.498 38.000 0.016 0.000 1.086 53 I HN -0.032 nan 8.210 nan 0.000 0.448 54 A N 2.712 125.534 122.820 0.002 0.000 1.908 54 A HA -0.055 4.268 4.320 0.005 0.000 0.218 54 A C 0.198 177.783 177.584 0.002 0.000 1.181 54 A CA 1.786 53.817 52.037 -0.011 0.000 0.627 54 A CB -1.968 17.019 19.000 -0.023 0.000 0.818 54 A HN 0.403 nan 8.150 nan 0.000 0.445 55 P HA -0.032 nan 4.420 nan 0.000 0.226 55 P C -0.178 177.131 177.300 0.015 0.000 1.153 55 P CA 1.176 64.285 63.100 0.016 0.000 0.777 55 P CB -0.096 31.620 31.700 0.027 0.000 0.794 56 D N -1.480 118.929 120.400 0.016 0.000 2.336 56 D HA 0.042 4.685 4.640 0.005 0.000 0.228 56 D C 0.216 176.522 176.300 0.009 0.000 1.120 56 D CA 0.053 54.060 54.000 0.013 0.000 0.839 56 D CB -1.040 39.768 40.800 0.013 0.000 0.932 56 D HN -0.061 nan 8.370 nan 0.000 0.509 57 N N 0.285 118.989 118.700 0.008 0.000 2.754 57 N HA -0.185 4.558 4.740 0.005 0.000 0.248 57 N C -1.386 174.127 175.510 0.005 0.000 1.093 57 N CA 0.538 53.595 53.050 0.010 0.000 0.699 57 N CB -1.292 37.205 38.487 0.017 0.000 1.016 57 N HN 0.250 nan 8.380 nan 0.000 0.552 58 L N -0.988 120.224 121.223 -0.018 0.000 2.393 58 L HA 0.647 4.990 4.340 0.005 0.000 0.260 58 L C -0.156 176.646 176.870 -0.112 0.000 1.002 58 L CA -0.988 53.817 54.840 -0.059 0.000 0.818 58 L CB 2.045 44.079 42.059 -0.043 0.000 1.369 58 L HN 0.050 nan 8.230 nan 0.000 0.412 59 D N 0.749 120.999 120.400 -0.249 0.000 2.636 59 D HA 0.761 5.404 4.640 0.005 0.000 0.275 59 D C -1.556 174.549 176.300 -0.326 0.000 1.130 59 D CA -0.266 53.581 54.000 -0.256 0.000 1.031 59 D CB 2.420 43.067 40.800 -0.254 0.000 1.451 59 D HN 0.276 nan 8.370 nan 0.000 0.505 60 L N -1.087 120.009 121.223 -0.210 0.000 2.327 60 L HA 0.886 5.230 4.340 0.005 0.000 0.258 60 L C -0.747 176.082 176.870 -0.068 0.000 1.024 60 L CA -1.140 53.618 54.840 -0.137 0.000 0.825 60 L CB 1.318 43.336 42.059 -0.068 0.000 1.386 60 L HN 0.175 nan 8.230 nan 0.000 0.417 61 V N -1.519 118.393 119.914 -0.004 0.000 2.876 61 V HA 0.947 5.071 4.120 0.005 0.000 0.312 61 V C -0.668 175.452 176.094 0.043 0.000 1.085 61 V CA -0.724 61.600 62.300 0.040 0.000 0.945 61 V CB 1.660 33.536 31.823 0.088 0.000 1.017 61 V HN 0.704 nan 8.190 nan 0.000 0.428 62 V N 2.584 122.530 119.914 0.053 0.000 2.735 62 V HA 0.611 4.734 4.120 0.005 0.000 0.310 62 V C -0.349 175.791 176.094 0.078 0.000 1.061 62 V CA -0.747 61.600 62.300 0.080 0.000 0.913 62 V CB 2.137 34.024 31.823 0.108 0.000 1.005 62 V HN 0.977 nan 8.190 nan 0.000 0.428 63 K N 5.025 125.468 120.400 0.072 0.000 2.535 63 K HA 0.476 4.799 4.320 0.005 0.000 0.253 63 K C -2.809 173.778 176.600 -0.020 0.000 0.953 63 K CA -1.496 54.807 56.287 0.027 0.000 0.863 63 K CB 2.508 35.015 32.500 0.013 0.000 1.111 63 K HN 0.439 nan 8.250 nan 0.000 0.431 64 P HA 0.391 nan 4.420 nan 0.000 0.281 64 P C -1.276 175.845 177.300 -0.298 0.000 1.249 64 P CA -0.493 62.420 63.100 -0.311 0.000 0.810 64 P CB 1.700 33.208 31.700 -0.320 0.000 1.008 65 A N 1.753 124.327 122.820 -0.411 0.000 2.604 65 A HA 0.613 4.936 4.320 0.005 0.000 0.295 65 A C -1.380 175.993 177.584 -0.350 0.000 1.067 65 A CA -0.554 51.312 52.037 -0.286 0.000 0.683 65 A CB 0.636 19.557 19.000 -0.130 0.000 1.281 65 A HN 0.297 nan 8.150 nan 0.000 0.407 66 F N 0.603 120.486 119.950 -0.111 0.000 2.399 66 F HA 0.582 5.111 4.527 0.003 0.000 0.342 66 F C 0.579 176.337 175.800 -0.069 0.000 1.106 66 F CA 0.166 58.111 58.000 -0.091 0.000 1.196 66 F CB 1.805 40.767 39.000 -0.063 0.000 1.163 66 F HN 0.443 nan 8.300 nan 0.000 0.547 67 V N 3.834 123.829 119.914 0.136 0.000 3.012 67 V HA 0.430 4.553 4.120 0.005 0.000 0.307 67 V C -1.229 174.903 176.094 0.064 0.000 1.166 67 V CA -1.048 61.293 62.300 0.068 0.000 0.974 67 V CB 2.289 34.123 31.823 0.018 0.000 1.040 67 V HN 0.691 nan 8.190 nan 0.000 0.428 68 K N 5.756 126.181 120.400 0.042 0.000 2.227 68 K HA 0.708 5.031 4.320 0.005 0.000 0.280 68 K C -1.177 175.437 176.600 0.024 0.000 1.041 68 K CA -0.263 56.042 56.287 0.030 0.000 0.905 68 K CB 1.390 33.900 32.500 0.018 0.000 1.068 68 K HN 0.512 nan 8.250 nan 0.000 0.470 69 L N 1.480 122.718 121.223 0.024 0.000 2.333 69 L HA 0.421 4.764 4.340 0.005 0.000 0.263 69 L C -0.287 176.593 176.870 0.017 0.000 1.014 69 L CA -0.955 53.897 54.840 0.020 0.000 0.820 69 L CB 2.052 44.125 42.059 0.023 0.000 1.352 69 L HN 0.621 nan 8.230 nan 0.000 0.421 70 E N 2.063 122.272 120.200 0.014 0.000 2.197 70 E HA 0.676 5.029 4.350 0.005 0.000 0.281 70 E C -1.746 174.862 176.600 0.013 0.000 0.995 70 E CA -0.502 55.906 56.400 0.012 0.000 0.808 70 E CB 1.150 30.856 29.700 0.010 0.000 1.093 70 E HN 0.420 nan 8.360 nan 0.000 0.394 71 L N 3.766 124.997 121.223 0.013 0.000 2.493 71 L HA 0.231 4.575 4.340 0.005 0.000 0.265 71 L C -0.604 176.273 176.870 0.011 0.000 0.954 71 L CA -0.833 54.015 54.840 0.013 0.000 0.844 71 L CB 2.050 44.119 42.059 0.016 0.000 1.302 71 L HN 0.781 nan 8.230 nan 0.000 0.405 72 E N 1.960 122.166 120.200 0.010 0.000 2.199 72 E HA -0.337 4.017 4.350 0.005 0.000 0.208 72 E C 0.165 176.769 176.600 0.007 0.000 1.310 72 E CA 0.839 57.244 56.400 0.008 0.000 0.709 72 E CB -1.715 27.989 29.700 0.008 0.000 1.127 72 E HN 1.060 nan 8.360 nan 0.000 0.354 73 N N -1.339 117.366 118.700 0.007 0.000 2.690 73 N HA -0.312 4.431 4.740 0.005 0.000 0.249 73 N C -0.903 174.610 175.510 0.006 0.000 1.125 73 N CA 2.325 55.379 53.050 0.006 0.000 0.794 73 N CB -1.311 37.179 38.487 0.005 0.000 1.152 73 N HN 0.802 nan 8.380 nan 0.000 0.571 74 E N -0.282 119.922 120.200 0.007 0.000 2.202 74 E HA 0.304 4.657 4.350 0.005 0.000 0.272 74 E C -0.666 175.939 176.600 0.009 0.000 0.951 74 E CA -0.834 55.571 56.400 0.007 0.000 0.813 74 E CB 1.321 31.026 29.700 0.008 0.000 1.151 74 E HN 0.390 nan 8.360 nan 0.000 0.398 75 E N 2.630 122.835 120.200 0.007 0.000 2.146 75 E HA 0.222 4.575 4.350 0.005 0.000 0.282 75 E C -0.848 175.759 176.600 0.011 0.000 0.989 75 E CA -0.420 55.986 56.400 0.009 0.000 0.799 75 E CB 0.738 30.442 29.700 0.005 0.000 1.088 75 E HN 0.286 nan 8.360 nan 0.000 0.397 76 R N 2.554 123.064 120.500 0.016 0.000 2.750 76 R HA 0.332 4.676 4.340 0.005 0.000 0.281 76 R C -0.937 175.381 176.300 0.030 0.000 0.972 76 R CA -0.859 55.253 56.100 0.021 0.000 0.912 76 R CB 2.319 32.633 30.300 0.024 0.000 1.187 76 R HN 0.465 nan 8.270 nan 0.000 0.464 77 T N 1.824 116.400 114.554 0.037 0.000 2.794 77 T HA 0.472 4.825 4.350 0.005 0.000 0.296 77 T C -0.291 174.466 174.700 0.094 0.000 0.949 77 T CA -0.099 62.039 62.100 0.063 0.000 1.101 77 T CB 1.173 70.068 68.868 0.045 0.000 0.905 77 T HN 0.657 nan 8.240 nan 0.000 0.516 78 A N 3.599 126.480 122.820 0.100 0.000 2.483 78 A HA 0.882 5.205 4.320 0.005 0.000 0.286 78 A C -1.141 176.457 177.584 0.024 0.000 1.207 78 A CA -0.821 51.258 52.037 0.070 0.000 0.764 78 A CB 1.135 20.158 19.000 0.039 0.000 1.341 78 A HN 0.745 nan 8.150 nan 0.000 0.428 79 L N 0.800 121.973 121.223 -0.083 0.000 2.317 79 L HA 0.519 4.862 4.340 0.005 0.000 0.281 79 L C -0.126 176.545 176.870 -0.331 0.000 1.024 79 L CA -0.550 54.088 54.840 -0.336 0.000 0.810 79 L CB 1.825 43.616 42.059 -0.446 0.000 1.240 79 L HN 0.858 nan 8.230 nan 0.000 0.427 80 K N 2.076 122.216 120.400 -0.432 0.000 2.316 80 K HA 0.639 4.962 4.320 0.005 0.000 0.251 80 K C -1.493 174.836 176.600 -0.452 0.000 0.934 80 K CA -0.578 55.546 56.287 -0.272 0.000 0.802 80 K CB 1.868 34.305 32.500 -0.106 0.000 1.171 80 K HN 0.141 nan 8.250 nan 0.000 0.426 81 F N 1.105 121.028 119.950 -0.045 0.000 2.403 81 F HA 0.279 4.807 4.527 0.002 0.000 0.355 81 F C -0.260 175.525 175.800 -0.025 0.000 1.119 81 F CA -0.739 57.236 58.000 -0.041 0.000 1.007 81 F CB 2.178 41.156 39.000 -0.038 0.000 1.194 81 F HN 0.464 nan 8.300 nan 0.000 0.443 82 S N 4.834 120.598 115.700 0.107 0.000 2.452 82 S HA 0.599 5.072 4.470 0.005 0.000 0.284 82 S C -0.179 174.471 174.600 0.083 0.000 1.171 82 S CA -0.448 57.796 58.200 0.073 0.000 1.064 82 S CB 0.326 63.546 63.200 0.034 0.000 0.967 82 S HN 0.384 nan 8.310 nan 0.000 0.484 83 I N 3.681 124.293 120.570 0.070 0.000 2.433 83 I HA 0.453 4.626 4.170 0.005 0.000 0.292 83 I C -0.007 176.132 176.117 0.036 0.000 1.001 83 I CA -0.599 60.732 61.300 0.051 0.000 1.119 83 I CB 1.418 39.441 38.000 0.038 0.000 1.289 83 I HN 0.290 nan 8.210 nan 0.000 0.438 84 K N 4.510 124.931 120.400 0.034 0.000 2.375 84 K HA 0.812 5.135 4.320 0.005 0.000 0.249 84 K C -0.970 175.642 176.600 0.020 0.000 0.942 84 K CA -0.797 55.511 56.287 0.035 0.000 0.806 84 K CB 2.849 35.380 32.500 0.053 0.000 1.227 84 K HN 0.678 nan 8.250 nan 0.000 0.430 85 A N 1.786 124.616 122.820 0.016 0.000 2.306 85 A HA 0.660 4.983 4.320 0.005 0.000 0.330 85 A C -1.033 176.580 177.584 0.048 0.000 1.146 85 A CA -0.368 51.656 52.037 -0.021 0.000 0.827 85 A CB 0.362 19.352 19.000 -0.017 0.000 1.178 85 A HN 0.937 nan 8.150 nan 0.000 0.490 86 H N -1.035 118.041 119.070 0.010 0.000 3.046 86 H HA 0.668 5.227 4.556 0.006 0.000 0.363 86 H C -3.476 171.856 175.328 0.007 0.000 1.203 86 H CA -2.238 53.815 56.048 0.008 0.000 1.169 86 H CB 0.448 30.215 29.762 0.007 0.000 1.851 86 H HN 0.310 nan 8.280 nan 0.000 0.546 87 P HA 0.040 nan 4.420 nan 0.000 0.269 87 P C 0.686 178.142 177.300 0.260 0.000 1.209 87 P CA -0.147 63.055 63.100 0.170 0.000 0.776 87 P CB 0.990 32.754 31.700 0.105 0.000 0.876 88 L N 0.621 121.919 121.223 0.125 0.000 2.127 88 L HA 0.058 4.401 4.340 0.005 0.000 0.203 88 L C 0.915 177.837 176.870 0.086 0.000 1.080 88 L CA 1.262 56.171 54.840 0.115 0.000 0.768 88 L CB -0.032 42.055 42.059 0.048 0.000 0.924 88 L HN 0.370 nan 8.230 nan 0.000 0.444 89 E N 0.145 120.381 120.200 0.060 0.000 2.256 89 E HA 0.398 4.751 4.350 0.005 0.000 0.268 89 E C -0.797 175.823 176.600 0.033 0.000 0.877 89 E CA -0.032 56.391 56.400 0.039 0.000 0.757 89 E CB 2.333 32.049 29.700 0.027 0.000 1.183 89 E HN 0.090 nan 8.360 nan 0.000 0.418 90 T N 0.000 114.569 114.554 0.024 0.000 3.816 90 T HA 0.000 4.353 4.350 0.005 0.000 0.228 90 T CA 0.000 62.111 62.100 0.018 0.000 1.349 90 T CB 0.000 68.879 68.868 0.018 0.000 0.612 90 T HN 0.000 nan 8.240 nan 0.000 0.658