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 3pyv_1_S DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG 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 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 3.833 123.967 120.200 -0.110 0.000 2.283 2 E HA 0.773 5.123 4.350 0.000 0.000 0.271 2 E C -1.049 175.391 176.600 -0.267 0.000 1.031 2 E CA -0.810 55.495 56.400 -0.157 0.000 0.868 2 E CB 1.894 31.518 29.700 -0.127 0.000 1.094 2 E HN 0.784 nan 8.360 nan 0.000 0.401 3 A N 3.519 126.187 122.820 -0.253 0.000 2.360 3 A HA 0.262 4.582 4.320 0.000 0.000 0.309 3 A C -0.392 177.083 177.584 -0.182 0.000 1.311 3 A CA -0.826 51.037 52.037 -0.290 0.000 0.805 3 A CB 0.695 19.565 19.000 -0.217 0.000 1.144 3 A HN 0.567 nan 8.150 nan 0.000 0.486 4 K N 1.485 121.794 120.400 -0.152 0.000 2.185 4 K HA 0.669 4.989 4.320 0.000 0.000 0.271 4 K C -0.450 176.105 176.600 -0.076 0.000 1.013 4 K CA 0.034 56.254 56.287 -0.111 0.000 0.943 4 K CB 1.131 33.585 32.500 -0.077 0.000 0.998 4 K HN 0.870 nan 8.250 nan 0.000 0.468 5 A N 4.532 127.302 122.820 -0.084 0.000 2.465 5 A HA 0.528 4.848 4.320 0.000 0.000 0.292 5 A C -1.264 176.288 177.584 -0.053 0.000 1.041 5 A CA -0.768 51.236 52.037 -0.054 0.000 0.718 5 A CB 0.637 19.607 19.000 -0.051 0.000 1.266 5 A HN 0.644 nan 8.150 nan 0.000 0.403 6 I N 1.718 122.275 120.570 -0.022 0.000 2.466 6 I HA 0.641 4.811 4.170 0.000 0.000 0.289 6 I C 0.312 176.431 176.117 0.003 0.000 1.026 6 I CA -0.558 60.742 61.300 -0.001 0.000 1.078 6 I CB 2.296 40.304 38.000 0.014 0.000 1.249 6 I HN 0.738 nan 8.210 nan 0.000 0.429 7 A N 6.758 129.587 122.820 0.015 0.000 2.291 7 A HA 0.820 5.140 4.320 0.000 0.000 0.311 7 A C -0.347 177.261 177.584 0.040 0.000 1.224 7 A CA -0.670 51.377 52.037 0.017 0.000 0.821 7 A CB 0.570 19.572 19.000 0.003 0.000 1.172 7 A HN 0.820 nan 8.150 nan 0.000 0.494 8 R N 1.152 121.680 120.500 0.046 0.000 2.732 8 R HA 0.688 5.028 4.340 0.000 0.000 0.278 8 R C -0.932 175.537 176.300 0.281 0.000 0.976 8 R CA -0.827 55.293 56.100 0.034 0.000 0.963 8 R CB 0.570 30.622 30.300 -0.413 0.000 1.150 8 R HN 0.665 nan 8.270 nan 0.000 0.478 9 Y N -1.618 118.896 120.300 0.358 0.000 4.644 9 Y HA -0.229 4.321 4.550 0.000 0.000 0.241 9 Y C -0.164 175.747 175.900 0.020 0.000 1.077 9 Y CA 0.274 58.470 58.100 0.159 0.000 2.080 9 Y CB -2.094 36.414 38.460 0.080 0.000 1.613 9 Y HN 0.426 nan 8.280 nan 0.000 0.686 10 V N 0.842 120.781 119.914 0.041 0.000 2.572 10 V HA 0.073 4.193 4.120 0.000 0.000 0.291 10 V C 1.339 177.368 176.094 -0.107 0.000 1.039 10 V CA -0.499 61.718 62.300 -0.139 0.000 1.055 10 V CB 1.331 32.985 31.823 -0.282 0.000 0.969 10 V HN 0.234 nan 8.190 nan 0.000 0.482 11 R N 3.721 124.147 120.500 -0.123 0.000 4.609 11 R HA 0.415 4.755 4.340 0.000 0.000 0.235 11 R C -0.485 175.839 176.300 0.040 0.000 1.836 11 R CA 0.011 56.098 56.100 -0.022 0.000 1.564 11 R CB -0.224 30.078 30.300 0.004 0.000 1.382 11 R HN 0.800 nan 8.270 nan 0.000 0.776 12 I N -0.783 119.825 120.570 0.063 0.000 2.846 12 I HA 0.219 4.389 4.170 0.000 0.000 0.307 12 I C -0.347 175.823 176.117 0.087 0.000 1.053 12 I CA -0.594 60.806 61.300 0.168 0.000 1.050 12 I CB 2.392 40.608 38.000 0.361 0.000 1.239 12 I HN 0.033 nan 8.210 nan 0.000 0.439 13 S N 5.468 121.213 115.700 0.076 0.000 2.545 13 S HA 0.359 4.829 4.470 0.000 0.000 0.275 13 S C -1.841 172.780 174.600 0.035 0.000 1.299 13 S CA -1.204 57.018 58.200 0.036 0.000 1.048 13 S CB 1.263 64.479 63.200 0.026 0.000 0.938 13 S HN 0.449 nan 8.310 nan 0.000 0.496 14 P HA -0.156 nan 4.420 nan 0.000 0.213 14 P C 1.417 178.727 177.300 0.017 0.000 1.176 14 P CA 1.234 64.335 63.100 0.002 0.000 0.919 14 P CB -0.024 31.657 31.700 -0.032 0.000 0.791 15 R N -0.139 120.366 120.500 0.008 0.000 2.261 15 R HA -0.167 4.173 4.340 0.000 0.000 0.236 15 R C 1.781 178.094 176.300 0.021 0.000 1.141 15 R CA 1.653 57.760 56.100 0.011 0.000 1.001 15 R CB -0.250 30.054 30.300 0.006 0.000 0.866 15 R HN 0.112 nan 8.270 nan 0.000 0.468 16 K N -1.150 119.268 120.400 0.031 0.000 2.242 16 K HA 0.027 4.347 4.320 0.000 0.000 0.200 16 K C 1.729 178.358 176.600 0.049 0.000 1.050 16 K CA 0.841 57.151 56.287 0.037 0.000 0.981 16 K CB 0.564 33.089 32.500 0.042 0.000 0.795 16 K HN 0.081 nan 8.250 nan 0.000 0.477 17 V N -0.606 119.348 119.914 0.066 0.000 2.407 17 V HA -0.073 4.047 4.120 0.000 0.000 0.245 17 V C 1.899 178.029 176.094 0.060 0.000 1.041 17 V CA 0.875 63.223 62.300 0.080 0.000 1.040 17 V CB -0.658 31.235 31.823 0.117 0.000 0.671 17 V HN 0.107 nan 8.190 nan 0.000 0.455 18 R N 0.179 120.710 120.500 0.052 0.000 2.140 18 R HA -0.184 4.156 4.340 0.000 0.000 0.250 18 R C 2.270 178.593 176.300 0.039 0.000 1.150 18 R CA 1.913 58.041 56.100 0.046 0.000 0.966 18 R CB -0.733 29.588 30.300 0.036 0.000 0.869 18 R HN 0.355 nan 8.270 nan 0.000 0.445 19 L N 0.160 121.403 121.223 0.033 0.000 1.990 19 L HA -0.189 4.151 4.340 0.000 0.000 0.213 19 L C 2.414 179.300 176.870 0.026 0.000 1.072 19 L CA 1.672 56.528 54.840 0.026 0.000 0.755 19 L CB -1.148 40.924 42.059 0.022 0.000 0.889 19 L HN 0.055 nan 8.230 nan 0.000 0.432 20 V N -1.179 118.752 119.914 0.028 0.000 2.307 20 V HA -0.212 3.908 4.120 0.000 0.000 0.245 20 V C 2.615 178.724 176.094 0.024 0.000 1.045 20 V CA 1.105 63.419 62.300 0.024 0.000 1.024 20 V CB -0.452 31.384 31.823 0.022 0.000 0.651 20 V HN 0.190 nan 8.190 nan 0.000 0.449 21 V N 0.414 120.347 119.914 0.032 0.000 2.324 21 V HA -0.327 3.793 4.120 0.000 0.000 0.250 21 V C 2.303 178.410 176.094 0.021 0.000 1.060 21 V CA 2.328 64.643 62.300 0.025 0.000 1.042 21 V CB -0.784 31.062 31.823 0.039 0.000 0.650 21 V HN 0.583 nan 8.190 nan 0.000 0.450 22 D N -0.341 120.076 120.400 0.028 0.000 2.265 22 D HA -0.136 4.504 4.640 0.000 0.000 0.208 22 D C 1.913 178.226 176.300 0.022 0.000 0.977 22 D CA 0.896 54.912 54.000 0.026 0.000 0.871 22 D CB -0.061 40.755 40.800 0.027 0.000 0.925 22 D HN 0.258 nan 8.370 nan 0.000 0.485 23 L N 0.817 122.053 121.223 0.021 0.000 2.275 23 L HA -0.030 4.310 4.340 0.000 0.000 0.215 23 L C 2.008 178.890 176.870 0.021 0.000 1.119 23 L CA 1.121 55.973 54.840 0.021 0.000 0.790 23 L CB -0.394 41.678 42.059 0.021 0.000 0.919 23 L HN 0.176 nan 8.230 nan 0.000 0.443 24 I N -4.444 116.135 120.570 0.015 0.000 4.147 24 I HA 0.209 4.379 4.170 0.000 0.000 0.329 24 I C 0.917 177.039 176.117 0.009 0.000 1.424 24 I CA -0.499 60.809 61.300 0.013 0.000 1.127 24 I CB -0.005 37.997 38.000 0.002 0.000 1.128 24 I HN -0.112 nan 8.210 nan 0.000 0.417 25 R N 2.544 123.050 120.500 0.010 0.000 2.480 25 R HA 0.196 4.536 4.340 0.000 0.000 0.303 25 R C 1.144 177.462 176.300 0.030 0.000 0.985 25 R CA 1.423 57.526 56.100 0.006 0.000 1.051 25 R CB 0.172 30.480 30.300 0.014 0.000 0.935 25 R HN 0.633 nan 8.270 nan 0.000 0.410 26 G N 2.896 111.716 108.800 0.033 0.000 2.176 26 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 26 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 26 G C -0.302 174.693 174.900 0.158 0.000 1.024 26 G CA 0.363 45.536 45.100 0.121 0.000 0.755 26 G HN 0.456 nan 8.290 nan 0.000 0.507 27 K N 0.477 120.943 120.400 0.109 0.000 2.095 27 K HA 0.681 5.001 4.320 0.000 0.000 0.252 27 K C 0.865 177.544 176.600 0.131 0.000 0.977 27 K CA -0.015 56.331 56.287 0.098 0.000 0.900 27 K CB 1.258 33.791 32.500 0.055 0.000 1.060 27 K HN 0.409 nan 8.250 nan 0.000 0.449 28 S N 1.962 117.723 115.700 0.101 0.000 2.546 28 S HA -0.050 4.420 4.470 0.000 0.000 0.290 28 S C 1.376 176.018 174.600 0.070 0.000 1.290 28 S CA -0.262 57.995 58.200 0.094 0.000 1.069 28 S CB 0.056 63.286 63.200 0.049 0.000 0.846 28 S HN 0.592 nan 8.310 nan 0.000 0.495 29 L N 4.083 125.347 121.223 0.069 0.000 2.021 29 L HA -0.127 4.213 4.340 0.000 0.000 0.215 29 L C 2.514 179.398 176.870 0.023 0.000 1.074 29 L CA 2.509 57.367 54.840 0.031 0.000 0.760 29 L CB -0.732 41.338 42.059 0.018 0.000 0.889 29 L HN 0.974 nan 8.230 nan 0.000 0.433 30 E N -0.732 119.483 120.200 0.026 0.000 2.204 30 E HA -0.278 4.072 4.350 0.000 0.000 0.195 30 E C 2.005 178.621 176.600 0.026 0.000 0.990 30 E CA 1.195 57.608 56.400 0.021 0.000 0.821 30 E CB 0.010 29.721 29.700 0.019 0.000 0.750 30 E HN 0.715 nan 8.360 nan 0.000 0.477 31 E N 0.049 120.268 120.200 0.031 0.000 2.006 31 E HA -0.197 4.153 4.350 0.000 0.000 0.192 31 E C 1.978 178.598 176.600 0.034 0.000 0.993 31 E CA 1.042 57.463 56.400 0.034 0.000 0.808 31 E CB -0.141 29.581 29.700 0.037 0.000 0.764 31 E HN 0.266 nan 8.360 nan 0.000 0.449 32 A N 1.394 124.231 122.820 0.028 0.000 1.859 32 A HA -0.317 4.003 4.320 0.000 0.000 0.218 32 A C 2.113 179.706 177.584 0.016 0.000 1.209 32 A CA 2.405 54.454 52.037 0.020 0.000 0.639 32 A CB -0.916 18.089 19.000 0.008 0.000 0.835 32 A HN 0.259 nan 8.150 nan 0.000 0.450 33 R N -0.329 120.175 120.500 0.007 0.000 2.165 33 R HA -0.252 4.088 4.340 0.000 0.000 0.254 33 R C 2.049 178.355 176.300 0.009 0.000 1.153 33 R CA 2.162 58.260 56.100 -0.003 0.000 0.971 33 R CB -0.712 29.586 30.300 -0.003 0.000 0.878 33 R HN 0.792 nan 8.270 nan 0.000 0.449 34 N N -0.184 118.539 118.700 0.038 0.000 2.106 34 N HA -0.073 4.667 4.740 0.000 0.000 0.188 34 N C 1.724 177.302 175.510 0.112 0.000 1.029 34 N CA 1.246 54.348 53.050 0.087 0.000 0.848 34 N CB -0.053 38.489 38.487 0.093 0.000 1.007 34 N HN 0.117 nan 8.380 nan 0.000 0.423 35 I N 1.251 121.866 120.570 0.076 0.000 2.058 35 I HA -0.299 3.871 4.170 0.000 0.000 0.235 35 I C 2.112 178.260 176.117 0.051 0.000 1.053 35 I CA 1.086 62.429 61.300 0.071 0.000 1.313 35 I CB -0.575 37.452 38.000 0.046 0.000 1.039 35 I HN 0.190 nan 8.210 nan 0.000 0.396 36 L N 0.519 121.753 121.223 0.018 0.000 2.089 36 L HA -0.287 4.053 4.340 0.000 0.000 0.213 36 L C 2.796 179.648 176.870 -0.031 0.000 1.079 36 L CA 1.905 56.741 54.840 -0.006 0.000 0.758 36 L CB -0.901 41.146 42.059 -0.022 0.000 0.891 36 L HN 0.374 nan 8.230 nan 0.000 0.433 37 R N 0.277 120.745 120.500 -0.053 0.000 2.080 37 R HA -0.219 4.121 4.340 0.000 0.000 0.236 37 R C 1.460 177.601 176.300 -0.265 0.000 1.137 37 R CA 1.879 57.869 56.100 -0.183 0.000 0.943 37 R CB -0.530 29.624 30.300 -0.243 0.000 0.846 37 R HN 0.258 nan 8.270 nan 0.000 0.431 38 Y N 0.235 120.535 120.300 0.001 0.000 2.683 38 Y HA 0.327 4.877 4.550 0.000 0.000 0.297 38 Y C -0.229 175.670 175.900 -0.002 0.000 1.147 38 Y CA -0.119 57.981 58.100 0.000 0.000 1.274 38 Y CB 0.460 38.920 38.460 0.001 0.000 1.143 38 Y HN -0.019 nan 8.280 nan 0.000 0.527 39 T N 1.186 115.793 114.554 0.087 0.000 2.817 39 T HA 0.041 4.391 4.350 0.000 0.000 0.293 39 T C 0.169 174.888 174.700 0.031 0.000 0.964 39 T CA -0.458 61.677 62.100 0.057 0.000 1.085 39 T CB 0.202 69.090 68.868 0.033 0.000 0.921 39 T HN 0.124 nan 8.240 nan 0.000 0.502 40 N N 4.635 123.354 118.700 0.032 0.000 2.807 40 N HA 0.149 4.889 4.740 0.000 0.000 0.259 40 N C -1.010 174.498 175.510 -0.003 0.000 1.149 40 N CA -0.005 53.054 53.050 0.015 0.000 1.042 40 N CB -0.232 38.268 38.487 0.022 0.000 1.367 40 N HN 0.365 nan 8.380 nan 0.000 0.516 41 K N 1.530 121.917 120.400 -0.021 0.000 2.578 41 K HA 0.035 4.355 4.320 0.000 0.000 0.263 41 K C 0.436 176.991 176.600 -0.076 0.000 0.973 41 K CA -0.464 55.803 56.287 -0.035 0.000 0.909 41 K CB 1.140 33.628 32.500 -0.020 0.000 1.326 41 K HN 0.330 nan 8.250 nan 0.000 0.440 42 R N 1.428 121.868 120.500 -0.100 0.000 2.204 42 R HA -0.192 4.148 4.340 0.000 0.000 0.253 42 R C 1.600 177.723 176.300 -0.296 0.000 1.172 42 R CA 2.523 58.505 56.100 -0.198 0.000 0.994 42 R CB -0.304 29.904 30.300 -0.153 0.000 0.874 42 R HN 0.842 nan 8.270 nan 0.000 0.462 43 G N -0.339 108.374 108.800 -0.144 0.000 2.469 43 G HA2 -0.329 3.632 3.960 0.000 0.000 0.219 43 G HA3 -0.329 3.632 3.960 0.000 0.000 0.219 43 G C 1.469 176.307 174.900 -0.104 0.000 1.150 43 G CA 0.864 45.913 45.100 -0.085 0.000 0.763 43 G HN 0.512 nan 8.290 nan 0.000 0.561 44 A N 0.139 122.904 122.820 -0.092 0.000 1.873 44 A HA -0.021 4.299 4.320 0.000 0.000 0.215 44 A C 2.189 179.730 177.584 -0.072 0.000 1.186 44 A CA 1.593 53.597 52.037 -0.053 0.000 0.616 44 A CB -0.800 18.177 19.000 -0.038 0.000 0.823 44 A HN 0.566 nan 8.150 nan 0.000 0.442 45 Y N -0.249 119.890 120.300 -0.270 0.000 2.446 45 Y HA -0.266 4.284 4.550 0.000 0.000 0.287 45 Y C 1.478 177.333 175.900 -0.076 0.000 1.159 45 Y CA 1.715 59.679 58.100 -0.226 0.000 1.297 45 Y CB -0.220 38.053 38.460 -0.312 0.000 0.974 45 Y HN 0.275 nan 8.280 nan 0.000 0.557 46 F N -1.237 118.737 119.950 0.041 0.000 2.188 46 F HA -0.033 4.494 4.527 0.000 0.000 0.289 46 F C 2.354 178.104 175.800 -0.083 0.000 1.082 46 F CA 0.893 58.867 58.000 -0.045 0.000 1.282 46 F CB -1.396 37.651 39.000 0.077 0.000 1.060 46 F HN -0.149 nan 8.300 nan 0.000 0.493 47 V N 0.458 120.456 119.914 0.140 0.000 2.568 47 V HA -0.225 3.895 4.120 0.000 0.000 0.253 47 V C 2.470 178.558 176.094 -0.011 0.000 1.072 47 V CA 1.246 63.578 62.300 0.054 0.000 1.084 47 V CB -1.977 29.869 31.823 0.039 0.000 0.676 47 V HN 0.296 nan 8.190 nan 0.000 0.469 48 A N 0.693 123.484 122.820 -0.048 0.000 1.823 48 A HA -0.260 4.060 4.320 0.000 0.000 0.214 48 A C 2.241 179.764 177.584 -0.102 0.000 1.227 48 A CA 2.263 54.249 52.037 -0.086 0.000 0.616 48 A CB -0.851 18.073 19.000 -0.127 0.000 0.874 48 A HN 0.446 nan 8.150 nan 0.000 0.455 49 K N -1.149 119.144 120.400 -0.178 0.000 2.097 49 K HA -0.270 4.050 4.320 0.000 0.000 0.223 49 K C 1.811 178.362 176.600 -0.082 0.000 1.049 49 K CA 2.569 58.758 56.287 -0.164 0.000 0.956 49 K CB -0.672 31.671 32.500 -0.262 0.000 0.746 49 K HN 0.289 nan 8.250 nan 0.000 0.461 50 V N 1.208 121.093 119.914 -0.049 0.000 2.515 50 V HA -0.166 3.954 4.120 0.000 0.000 0.250 50 V C 2.014 178.081 176.094 -0.045 0.000 1.058 50 V CA 1.700 63.980 62.300 -0.034 0.000 1.064 50 V CB -0.235 31.581 31.823 -0.011 0.000 0.675 50 V HN 0.468 nan 8.190 nan 0.000 0.461 51 L N -0.105 121.089 121.223 -0.048 0.000 2.027 51 L HA -0.132 4.208 4.340 0.000 0.000 0.206 51 L C 2.484 179.324 176.870 -0.050 0.000 1.074 51 L CA 2.593 57.401 54.840 -0.054 0.000 0.745 51 L CB -0.766 41.264 42.059 -0.048 0.000 0.898 51 L HN 0.407 nan 8.230 nan 0.000 0.433 52 E N 0.235 120.404 120.200 -0.051 0.000 2.058 52 E HA -0.238 4.112 4.350 0.000 0.000 0.194 52 E C 2.416 178.995 176.600 -0.034 0.000 0.997 52 E CA 1.851 58.225 56.400 -0.043 0.000 0.801 52 E CB -0.189 29.481 29.700 -0.050 0.000 0.746 52 E HN 0.591 nan 8.360 nan 0.000 0.450 53 S N -0.471 115.207 115.700 -0.036 0.000 2.402 53 S HA -0.058 4.412 4.470 0.000 0.000 0.229 53 S C 2.146 176.732 174.600 -0.023 0.000 1.021 53 S CA 1.184 59.369 58.200 -0.025 0.000 0.974 53 S CB -0.352 62.834 63.200 -0.024 0.000 0.800 53 S HN 0.331 nan 8.310 nan 0.000 0.484 54 A N 1.856 124.654 122.820 -0.038 0.000 1.927 54 A HA 0.053 4.373 4.320 0.000 0.000 0.220 54 A C 2.558 180.120 177.584 -0.036 0.000 1.185 54 A CA 2.233 54.241 52.037 -0.049 0.000 0.639 54 A CB -1.627 17.327 19.000 -0.076 0.000 0.820 54 A HN 0.960 nan 8.150 nan 0.000 0.451 55 A N -0.338 122.463 122.820 -0.030 0.000 1.855 55 A HA 0.180 4.500 4.320 0.000 0.000 0.215 55 A C 2.583 180.168 177.584 0.002 0.000 1.191 55 A CA 2.323 54.349 52.037 -0.018 0.000 0.613 55 A CB -1.316 17.673 19.000 -0.017 0.000 0.829 55 A HN 1.256 nan 8.150 nan 0.000 0.442 56 A N 0.766 123.586 122.820 0.000 0.000 1.896 56 A HA -0.345 3.975 4.320 0.000 0.000 0.220 56 A C 1.859 179.460 177.584 0.029 0.000 1.206 56 A CA 2.320 54.362 52.037 0.008 0.000 0.647 56 A CB -1.283 17.718 19.000 0.001 0.000 0.828 56 A HN 0.773 nan 8.150 nan 0.000 0.455 57 N N 0.168 118.895 118.700 0.045 0.000 2.142 57 N HA 0.011 4.751 4.740 0.000 0.000 0.186 57 N C 1.940 177.574 175.510 0.207 0.000 1.023 57 N CA 1.090 54.204 53.050 0.107 0.000 0.852 57 N CB -0.358 38.205 38.487 0.126 0.000 0.998 57 N HN 0.520 nan 8.380 nan 0.000 0.424 58 A N 0.792 123.680 122.820 0.114 0.000 1.958 58 A HA -0.177 4.143 4.320 0.000 0.000 0.221 58 A C 2.321 179.982 177.584 0.128 0.000 1.178 58 A CA 1.669 53.760 52.037 0.090 0.000 0.642 58 A CB -0.745 18.259 19.000 0.006 0.000 0.816 58 A HN 0.166 nan 8.150 nan 0.000 0.453 59 V N -0.185 119.776 119.914 0.078 0.000 2.484 59 V HA -0.047 4.073 4.120 0.000 0.000 0.236 59 V C 0.698 176.808 176.094 0.028 0.000 1.062 59 V CA 1.355 63.682 62.300 0.047 0.000 1.081 59 V CB -0.676 31.161 31.823 0.023 0.000 0.751 59 V HN 0.548 nan 8.190 nan 0.000 0.484 60 N N 1.502 120.210 118.700 0.013 0.000 2.652 60 N HA 0.111 4.851 4.740 0.000 0.000 0.259 60 N C 0.213 175.692 175.510 -0.052 0.000 1.240 60 N CA 0.327 53.367 53.050 -0.015 0.000 0.951 60 N CB -0.213 38.266 38.487 -0.014 0.000 1.281 60 N HN 0.580 nan 8.380 nan 0.000 0.507 61 N N -1.735 116.911 118.700 -0.089 0.000 1.874 61 N HA 0.019 4.759 4.740 0.000 0.000 0.244 61 N C -0.455 174.661 175.510 -0.655 0.000 1.422 61 N CA 0.016 52.882 53.050 -0.305 0.000 0.727 61 N CB 0.248 38.582 38.487 -0.253 0.000 1.128 61 N HN 0.171 nan 8.380 nan 0.000 0.566 62 H N -0.487 118.578 119.070 -0.009 0.000 3.233 62 H HA 0.112 4.668 4.556 0.000 0.000 0.252 62 H C -0.161 175.164 175.328 -0.005 0.000 1.175 62 H CA 0.371 56.414 56.048 -0.007 0.000 1.018 62 H CB 0.449 30.206 29.762 -0.010 0.000 2.006 62 H HN 0.231 nan 8.280 nan 0.000 0.714 63 D N -0.577 119.860 120.400 0.062 0.000 2.601 63 D HA -0.331 4.309 4.640 0.000 0.000 0.180 63 D C 0.186 176.514 176.300 0.046 0.000 1.213 63 D CA 1.623 55.647 54.000 0.040 0.000 1.112 63 D CB -1.541 39.276 40.800 0.028 0.000 1.132 63 D HN 0.406 nan 8.370 nan 0.000 0.418 64 M N 0.182 119.823 119.600 0.069 0.000 2.189 64 M HA -0.035 4.445 4.480 0.000 0.000 0.319 64 M C 0.349 176.666 176.300 0.028 0.000 0.991 64 M CA 0.928 56.254 55.300 0.044 0.000 1.000 64 M CB 0.116 32.740 32.600 0.041 0.000 1.542 64 M HN 0.133 nan 8.290 nan 0.000 0.442 65 L N 2.307 123.540 121.223 0.015 0.000 2.265 65 L HA 0.166 4.506 4.340 0.000 0.000 0.289 65 L C 1.309 178.182 176.870 0.005 0.000 1.033 65 L CA -0.235 54.610 54.840 0.008 0.000 0.814 65 L CB 1.181 43.240 42.059 0.001 0.000 1.203 65 L HN 0.835 nan 8.230 nan 0.000 0.423 66 E N 2.186 122.390 120.200 0.006 0.000 2.068 66 E HA -0.284 4.066 4.350 0.000 0.000 0.207 66 E C 0.776 177.378 176.600 0.003 0.000 1.032 66 E CA 2.253 58.656 56.400 0.005 0.000 0.839 66 E CB 0.274 29.977 29.700 0.004 0.000 0.758 66 E HN 0.696 nan 8.360 nan 0.000 0.457 67 D N -0.177 120.223 120.400 -0.001 0.000 2.393 67 D HA -0.184 4.456 4.640 0.000 0.000 0.220 67 D C 1.054 177.344 176.300 -0.017 0.000 0.974 67 D CA 1.157 55.154 54.000 -0.005 0.000 0.931 67 D CB -0.247 40.550 40.800 -0.005 0.000 0.889 67 D HN 0.453 nan 8.370 nan 0.000 0.512 68 R N -0.205 120.282 120.500 -0.021 0.000 2.642 68 R HA 0.248 4.588 4.340 0.000 0.000 0.435 68 R C -0.486 175.809 176.300 -0.008 0.000 1.046 68 R CA -0.482 55.587 56.100 -0.051 0.000 1.103 68 R CB -0.297 29.946 30.300 -0.096 0.000 1.425 68 R HN -0.074 nan 8.270 nan 0.000 0.586 69 L N -0.600 120.645 121.223 0.038 0.000 2.331 69 L HA 0.701 5.041 4.340 0.000 0.000 0.275 69 L C -0.390 176.581 176.870 0.169 0.000 1.022 69 L CA -1.793 53.109 54.840 0.104 0.000 0.812 69 L CB 0.374 42.455 42.059 0.036 0.000 1.257 69 L HN 0.207 nan 8.230 nan 0.000 0.435 70 Y N -1.256 119.015 120.300 -0.048 0.000 2.588 70 Y HA 0.800 5.350 4.550 0.000 0.000 0.343 70 Y C -0.788 175.087 175.900 -0.041 0.000 1.065 70 Y CA -1.774 56.303 58.100 -0.038 0.000 1.038 70 Y CB 1.567 40.007 38.460 -0.033 0.000 1.297 70 Y HN 0.300 nan 8.280 nan 0.000 0.467 71 V N 4.462 124.260 119.914 -0.194 0.000 2.324 71 V HA 0.009 4.129 4.120 0.000 0.000 0.244 71 V C 1.297 177.126 176.094 -0.443 0.000 1.144 71 V CA 0.277 62.408 62.300 -0.282 0.000 1.158 71 V CB -0.179 31.572 31.823 -0.121 0.000 1.254 71 V HN 0.944 nan 8.190 nan 0.000 0.492 72 K N 3.772 123.726 120.400 -0.742 0.000 1.978 72 K HA -0.012 4.308 4.320 0.000 0.000 0.214 72 K C 0.782 177.230 176.600 -0.254 0.000 1.049 72 K CA 1.651 57.548 56.287 -0.651 0.000 0.939 72 K CB 0.089 32.274 32.500 -0.525 0.000 0.721 72 K HN 0.720 nan 8.250 nan 0.000 0.441 73 A N -0.717 121.965 122.820 -0.231 0.000 2.556 73 A HA 0.767 5.088 4.320 0.000 0.000 0.294 73 A C -1.607 175.835 177.584 -0.237 0.000 1.091 73 A CA -0.405 51.536 52.037 -0.160 0.000 0.704 73 A CB 2.076 21.017 19.000 -0.098 0.000 1.300 73 A HN 0.380 nan 8.150 nan 0.000 0.406 74 A N 0.096 122.783 122.820 -0.221 0.000 2.612 74 A HA 0.934 5.254 4.320 0.000 0.000 0.293 74 A C -1.091 176.385 177.584 -0.181 0.000 1.075 74 A CA -0.102 51.743 52.037 -0.320 0.000 0.680 74 A CB 0.806 19.697 19.000 -0.181 0.000 1.279 74 A HN 2.255 nan 8.150 nan 0.000 0.411 75 Y N -2.212 118.082 120.300 -0.010 0.000 2.779 75 Y HA 0.744 5.294 4.550 0.000 0.000 0.340 75 Y C -1.217 174.686 175.900 0.004 0.000 1.252 75 Y CA -1.254 56.844 58.100 -0.003 0.000 1.072 75 Y CB 1.242 39.699 38.460 -0.006 0.000 1.343 75 Y HN 1.440 nan 8.280 nan 0.000 0.450 76 V N 1.040 121.156 119.914 0.337 0.000 2.760 76 V HA 0.630 4.751 4.120 0.000 0.000 0.309 76 V C -1.861 174.269 176.094 0.060 0.000 1.077 76 V CA -0.227 62.200 62.300 0.212 0.000 0.910 76 V CB 1.964 33.859 31.823 0.119 0.000 1.008 76 V HN 0.877 nan 8.190 nan 0.000 0.424 77 D N 3.175 123.583 120.400 0.013 0.000 2.342 77 D HA 0.374 5.014 4.640 0.000 0.000 0.243 77 D C -0.723 175.455 176.300 -0.205 0.000 1.019 77 D CA -0.199 53.739 54.000 -0.104 0.000 0.864 77 D CB 2.374 43.117 40.800 -0.096 0.000 1.315 77 D HN 0.870 nan 8.370 nan 0.000 0.468 78 E N 0.236 120.312 120.200 -0.207 0.000 2.257 78 E HA 0.446 4.796 4.350 0.000 0.000 0.278 78 E C -0.055 176.291 176.600 -0.422 0.000 1.049 78 E CA -0.343 55.905 56.400 -0.252 0.000 0.876 78 E CB 0.569 30.179 29.700 -0.150 0.000 1.035 78 E HN 0.461 nan 8.360 nan 0.000 0.419 79 G N 4.404 112.839 108.800 -0.609 0.000 2.521 79 G HA2 0.432 4.392 3.960 0.000 0.000 0.323 79 G HA3 0.432 4.392 3.960 0.000 0.000 0.323 79 G C -2.397 172.344 174.900 -0.266 0.000 1.211 79 G CA -1.601 43.100 45.100 -0.664 0.000 0.979 79 G HN 0.581 nan 8.290 nan 0.000 0.490 80 P HA 0.253 nan 4.420 nan 0.000 0.264 80 P C -0.158 177.136 177.300 -0.009 0.000 1.193 80 P CA 0.166 63.254 63.100 -0.021 0.000 0.763 80 P CB 1.000 32.739 31.700 0.066 0.000 0.810 81 A N 3.918 126.731 122.820 -0.011 0.000 2.279 81 A HA 0.485 4.805 4.320 0.000 0.000 0.303 81 A C -0.312 177.280 177.584 0.013 0.000 1.108 81 A CA -0.579 51.455 52.037 -0.005 0.000 0.830 81 A CB 0.137 19.129 19.000 -0.013 0.000 1.106 81 A HN 0.458 nan 8.150 nan 0.000 0.493 82 L N 2.305 123.536 121.223 0.015 0.000 2.288 82 L HA 0.238 4.578 4.340 0.000 0.000 0.283 82 L C 0.283 177.160 176.870 0.012 0.000 1.072 82 L CA 0.254 55.104 54.840 0.018 0.000 0.862 82 L CB 0.472 42.543 42.059 0.021 0.000 1.245 82 L HN 0.565 nan 8.230 nan 0.000 0.432 83 K N 4.346 124.753 120.400 0.010 0.000 2.368 83 K HA 0.420 4.740 4.320 0.000 0.000 0.282 83 K C -0.261 176.344 176.600 0.008 0.000 1.035 83 K CA -0.533 55.758 56.287 0.007 0.000 0.973 83 K CB 0.878 33.382 32.500 0.006 0.000 0.957 83 K HN 0.263 nan 8.250 nan 0.000 0.474 84 R N 0.934 121.438 120.500 0.007 0.000 2.744 84 R HA 0.328 4.668 4.340 0.000 0.000 0.279 84 R C -0.194 176.109 176.300 0.005 0.000 0.977 84 R CA -1.007 55.097 56.100 0.007 0.000 0.906 84 R CB 1.070 31.375 30.300 0.008 0.000 1.197 84 R HN 0.551 nan 8.270 nan 0.000 0.463 85 V N -0.358 119.559 119.914 0.005 0.000 3.170 85 V HA 0.695 4.815 4.120 0.000 0.000 0.309 85 V C -0.279 175.818 176.094 0.004 0.000 1.071 85 V CA -0.774 61.529 62.300 0.004 0.000 1.063 85 V CB 1.310 33.135 31.823 0.003 0.000 1.123 85 V HN 0.560 nan 8.190 nan 0.000 0.464 86 L N 2.792 124.017 121.223 0.003 0.000 2.666 86 L HA 0.642 4.982 4.340 0.000 0.000 0.258 86 L C -2.925 173.946 176.870 0.003 0.000 0.991 86 L CA -1.849 52.993 54.840 0.003 0.000 0.916 86 L CB 1.347 43.408 42.059 0.003 0.000 1.199 86 L HN 0.617 nan 8.230 nan 0.000 0.439 87 P HA 0.332 nan 4.420 nan 0.000 0.267 87 P C -0.803 176.498 177.300 0.002 0.000 1.209 87 P CA 0.063 63.164 63.100 0.002 0.000 0.763 87 P CB 0.699 32.400 31.700 0.002 0.000 0.816 88 R N 2.818 123.319 120.500 0.002 0.000 2.873 88 R HA 0.749 5.089 4.340 0.000 0.000 0.264 88 R C -0.489 175.811 176.300 0.001 0.000 1.026 88 R CA -0.999 55.102 56.100 0.002 0.000 1.002 88 R CB 1.141 31.442 30.300 0.002 0.000 1.174 88 R HN 0.491 nan 8.270 nan 0.000 0.488 89 A N 1.744 124.565 122.820 0.001 0.000 2.483 89 A HA 0.266 4.586 4.320 0.000 0.000 0.238 89 A C -0.167 177.418 177.584 0.001 0.000 1.070 89 A CA 0.281 52.318 52.037 0.001 0.000 0.770 89 A CB 0.013 19.013 19.000 0.001 0.000 1.008 89 A HN 0.883 nan 8.150 nan 0.000 0.497 90 R N 0.287 120.787 120.500 0.001 0.000 3.656 90 R HA -0.246 4.094 4.340 0.000 0.000 0.297 90 R C 1.188 177.488 176.300 0.001 0.000 1.166 90 R CA 1.061 57.162 56.100 0.001 0.000 0.799 90 R CB -1.930 28.370 30.300 0.001 0.000 1.285 90 R HN 2.525 nan 8.270 nan 0.000 0.477 91 G N 0.264 109.065 108.800 0.001 0.000 2.579 91 G HA2 -0.438 3.522 3.960 0.000 0.000 0.222 91 G HA3 -0.438 3.522 3.960 0.000 0.000 0.222 91 G C 0.147 175.047 174.900 0.001 0.000 1.201 91 G CA 0.397 45.497 45.100 0.001 0.000 0.710 91 G HN 0.586 nan 8.290 nan 0.000 0.516 92 R N 1.043 121.543 120.500 0.001 0.000 2.644 92 R HA 0.462 4.802 4.340 0.000 0.000 0.265 92 R C 0.022 176.322 176.300 0.001 0.000 0.985 92 R CA 0.720 56.821 56.100 0.001 0.000 1.097 92 R CB 0.231 30.531 30.300 0.001 0.000 0.931 92 R HN 1.489 nan 8.270 nan 0.000 0.419 93 A N 2.189 125.010 122.820 0.001 0.000 2.414 93 A HA 0.453 4.773 4.320 0.000 0.000 0.306 93 A C -1.349 176.236 177.584 0.002 0.000 1.054 93 A CA -0.989 51.048 52.037 0.002 0.000 0.724 93 A CB 1.723 20.724 19.000 0.002 0.000 1.267 93 A HN 0.790 nan 8.150 nan 0.000 0.418 94 D N 0.757 121.159 120.400 0.002 0.000 2.340 94 D HA 0.605 5.245 4.640 0.000 0.000 0.243 94 D C -0.353 175.948 176.300 0.002 0.000 0.988 94 D CA 0.053 54.054 54.000 0.002 0.000 0.959 94 D CB 2.050 42.851 40.800 0.002 0.000 1.226 94 D HN 0.666 nan 8.370 nan 0.000 0.509 95 I N -1.727 118.844 120.570 0.002 0.000 2.433 95 I HA 0.541 4.711 4.170 0.000 0.000 0.292 95 I C -0.936 175.182 176.117 0.003 0.000 1.001 95 I CA -0.735 60.567 61.300 0.003 0.000 1.119 95 I CB 1.620 39.621 38.000 0.002 0.000 1.289 95 I HN 0.127 nan 8.210 nan 0.000 0.438 96 I N 5.900 126.472 120.570 0.004 0.000 2.354 96 I HA 0.331 4.501 4.170 0.000 0.000 0.292 96 I C -0.110 176.009 176.117 0.004 0.000 0.989 96 I CA -0.737 60.566 61.300 0.004 0.000 1.188 96 I CB 1.593 39.597 38.000 0.005 0.000 1.342 96 I HN 0.615 nan 8.210 nan 0.000 0.457 97 K N 6.723 127.124 120.400 0.002 0.000 2.263 97 K HA 0.245 4.565 4.320 0.000 0.000 0.282 97 K C -0.510 176.092 176.600 0.003 0.000 1.089 97 K CA -0.469 55.819 56.287 0.001 0.000 0.907 97 K CB 0.708 33.205 32.500 -0.004 0.000 1.148 97 K HN 0.343 nan 8.250 nan 0.000 0.470 98 K N 3.942 124.346 120.400 0.007 0.000 2.219 98 K HA 0.111 4.431 4.320 0.000 0.000 0.280 98 K C 0.028 176.632 176.600 0.007 0.000 1.104 98 K CA -0.106 56.187 56.287 0.011 0.000 0.925 98 K CB 0.537 33.047 32.500 0.016 0.000 1.261 98 K HN 0.311 nan 8.250 nan 0.000 0.445 99 R N 0.864 121.365 120.500 0.001 0.000 2.580 99 R HA 0.353 4.693 4.340 0.000 0.000 0.267 99 R C 0.030 176.319 176.300 -0.019 0.000 1.125 99 R CA -0.378 55.712 56.100 -0.016 0.000 1.188 99 R CB 1.066 31.352 30.300 -0.023 0.000 1.155 99 R HN 0.304 nan 8.270 nan 0.000 0.586 100 T N -0.182 114.338 114.554 -0.058 0.000 2.932 100 T HA 0.346 4.696 4.350 0.000 0.000 0.318 100 T C -1.347 173.254 174.700 -0.165 0.000 1.265 100 T CA -0.475 61.580 62.100 -0.076 0.000 1.036 100 T CB 1.647 70.477 68.868 -0.063 0.000 1.209 100 T HN 0.528 nan 8.240 nan 0.000 0.484 101 S N 1.261 116.877 115.700 -0.140 0.000 2.599 101 S HA 0.549 5.020 4.470 0.000 0.000 0.294 101 S C -1.310 173.238 174.600 -0.086 0.000 1.094 101 S CA -0.789 57.309 58.200 -0.169 0.000 0.931 101 S CB 1.132 64.308 63.200 -0.040 0.000 1.093 101 S HN 0.752 nan 8.310 nan 0.000 0.488 102 H N 0.829 119.843 119.070 -0.093 0.000 2.736 102 H HA 0.415 4.971 4.556 0.000 0.000 0.271 102 H C -0.717 174.633 175.328 0.037 0.000 1.184 102 H CA -0.491 55.517 56.048 -0.067 0.000 1.378 102 H CB 0.382 30.080 29.762 -0.107 0.000 1.428 102 H HN 0.361 nan 8.280 nan 0.000 0.500 103 I N 2.546 123.209 120.570 0.155 0.000 2.474 103 I HA 0.164 4.334 4.170 0.000 0.000 0.287 103 I C 0.214 176.385 176.117 0.090 0.000 1.048 103 I CA 0.237 61.613 61.300 0.127 0.000 1.383 103 I CB 1.249 39.304 38.000 0.093 0.000 1.412 103 I HN 0.468 nan 8.210 nan 0.000 0.531 104 T N 5.482 120.053 114.554 0.028 0.000 3.011 104 T HA 0.473 4.823 4.350 0.000 0.000 0.303 104 T C -0.542 173.943 174.700 -0.359 0.000 0.997 104 T CA -0.472 61.530 62.100 -0.164 0.000 1.007 104 T CB 1.668 70.415 68.868 -0.201 0.000 1.017 104 T HN 0.276 nan 8.240 nan 0.000 0.443 105 V N 3.939 123.704 119.914 -0.249 0.000 2.715 105 V HA 0.774 4.895 4.120 0.000 0.000 0.310 105 V C -0.207 175.741 176.094 -0.244 0.000 1.054 105 V CA -1.206 60.948 62.300 -0.244 0.000 0.928 105 V CB 1.748 33.481 31.823 -0.150 0.000 1.007 105 V HN 0.909 nan 8.190 nan 0.000 0.437 106 I N 1.087 121.504 120.570 -0.255 0.000 2.548 106 I HA 0.604 4.774 4.170 0.000 0.000 0.287 106 I C -1.550 174.414 176.117 -0.255 0.000 1.103 106 I CA -0.724 60.439 61.300 -0.228 0.000 1.049 106 I CB 1.843 39.712 38.000 -0.218 0.000 1.232 106 I HN 0.305 nan 8.210 nan 0.000 0.429 107 L N 4.871 125.959 121.223 -0.225 0.000 2.399 107 L HA 0.893 5.233 4.340 0.000 0.000 0.265 107 L C 0.714 177.434 176.870 -0.250 0.000 1.089 107 L CA -0.181 54.508 54.840 -0.251 0.000 0.802 107 L CB 1.336 43.306 42.059 -0.148 0.000 1.180 107 L HN 0.908 nan 8.230 nan 0.000 0.454 108 G N 0.016 108.654 108.800 -0.271 0.000 2.659 108 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 108 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 108 G C -1.040 173.964 174.900 0.174 0.000 1.369 108 G CA -0.542 44.526 45.100 -0.054 0.000 0.937 108 G HN 0.489 nan 8.290 nan 0.000 0.485 109 E N 0.717 120.991 120.200 0.124 0.000 2.373 109 E HA 0.092 4.442 4.350 0.000 0.000 0.267 109 E C 0.502 177.153 176.600 0.085 0.000 1.032 109 E CA -0.442 56.008 56.400 0.084 0.000 0.889 109 E CB 1.924 31.639 29.700 0.024 0.000 0.984 109 E HN 0.403 nan 8.360 nan 0.000 0.425 110 K N 2.572 122.915 120.400 -0.094 0.000 1.964 110 K HA -0.143 4.177 4.320 0.000 0.000 0.218 110 K C 1.294 177.743 176.600 -0.251 0.000 1.043 110 K CA 1.904 57.984 56.287 -0.344 0.000 0.966 110 K CB -0.009 32.156 32.500 -0.558 0.000 0.739 110 K HN 0.752 nan 8.250 nan 0.000 0.443 111 H N -4.821 114.210 119.070 -0.066 0.000 4.318 111 H HA 0.589 5.145 4.556 0.000 0.000 0.435 111 H C -0.016 175.298 175.328 -0.023 0.000 1.259 111 H CA -0.692 55.327 56.048 -0.049 0.000 0.820 111 H CB 0.446 30.167 29.762 -0.068 0.000 1.067 111 H HN 0.347 nan 8.280 nan 0.000 0.805 112 G N 0.000 109.020 108.800 0.367 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 45.217 45.100 0.196 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925