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 3pyt_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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 3.801 123.939 120.200 -0.104 0.000 2.248 2 E HA 0.794 5.144 4.350 0.000 0.000 0.272 2 E C -1.116 175.325 176.600 -0.265 0.000 1.008 2 E CA -0.867 55.443 56.400 -0.150 0.000 0.856 2 E CB 1.976 31.604 29.700 -0.119 0.000 1.120 2 E HN 0.796 nan 8.360 nan 0.000 0.397 3 A N 3.506 126.175 122.820 -0.252 0.000 2.409 3 A HA 0.273 4.593 4.320 0.000 0.000 0.300 3 A C -0.437 177.037 177.584 -0.183 0.000 1.273 3 A CA -0.827 51.034 52.037 -0.294 0.000 0.774 3 A CB 0.724 19.589 19.000 -0.224 0.000 1.144 3 A HN 0.565 nan 8.150 nan 0.000 0.472 4 K N 1.448 121.757 120.400 -0.152 0.000 2.154 4 K HA 0.687 5.007 4.320 0.000 0.000 0.264 4 K C -0.448 176.107 176.600 -0.075 0.000 1.008 4 K CA 0.005 56.227 56.287 -0.109 0.000 0.937 4 K CB 1.179 33.635 32.500 -0.073 0.000 1.002 4 K HN 0.881 nan 8.250 nan 0.000 0.469 5 A N 4.393 127.163 122.820 -0.082 0.000 2.465 5 A HA 0.536 4.856 4.320 0.000 0.000 0.292 5 A C -1.289 176.263 177.584 -0.052 0.000 1.041 5 A CA -0.768 51.237 52.037 -0.053 0.000 0.718 5 A CB 0.660 19.631 19.000 -0.049 0.000 1.266 5 A HN 0.643 nan 8.150 nan 0.000 0.403 6 I N 1.702 122.259 120.570 -0.022 0.000 2.466 6 I HA 0.633 4.803 4.170 0.000 0.000 0.289 6 I C 0.300 176.419 176.117 0.003 0.000 1.026 6 I CA -0.547 60.752 61.300 -0.001 0.000 1.078 6 I CB 2.278 40.286 38.000 0.014 0.000 1.249 6 I HN 0.742 nan 8.210 nan 0.000 0.429 7 A N 6.769 129.597 122.820 0.014 0.000 2.287 7 A HA 0.844 5.164 4.320 0.000 0.000 0.317 7 A C -0.340 177.271 177.584 0.046 0.000 1.220 7 A CA -0.651 51.397 52.037 0.018 0.000 0.835 7 A CB 0.586 19.587 19.000 0.001 0.000 1.180 7 A HN 0.827 nan 8.150 nan 0.000 0.500 8 R N 1.081 121.619 120.500 0.063 0.000 2.778 8 R HA 0.687 5.027 4.340 0.000 0.000 0.277 8 R C -0.955 175.548 176.300 0.340 0.000 0.977 8 R CA -0.854 55.292 56.100 0.078 0.000 0.950 8 R CB 0.590 30.689 30.300 -0.336 0.000 1.165 8 R HN 0.658 nan 8.270 nan 0.000 0.474 9 Y N -1.495 119.021 120.300 0.360 0.000 4.569 9 Y HA -0.229 4.321 4.550 0.000 0.000 0.237 9 Y C -0.175 175.740 175.900 0.024 0.000 1.090 9 Y CA 0.300 58.500 58.100 0.166 0.000 2.052 9 Y CB -2.044 36.467 38.460 0.085 0.000 1.621 9 Y HN 0.424 nan 8.280 nan 0.000 0.682 10 V N 0.722 120.667 119.914 0.051 0.000 2.637 10 V HA 0.083 4.203 4.120 0.000 0.000 0.296 10 V C 1.336 177.372 176.094 -0.096 0.000 1.046 10 V CA -0.563 61.660 62.300 -0.127 0.000 1.066 10 V CB 1.364 33.018 31.823 -0.282 0.000 0.968 10 V HN 0.232 nan 8.190 nan 0.000 0.483 11 R N 3.570 124.003 120.500 -0.112 0.000 4.609 11 R HA 0.420 4.760 4.340 0.000 0.000 0.235 11 R C -0.498 175.833 176.300 0.052 0.000 1.836 11 R CA 0.014 56.105 56.100 -0.015 0.000 1.564 11 R CB -0.230 30.076 30.300 0.010 0.000 1.382 11 R HN 0.787 nan 8.270 nan 0.000 0.776 12 I N -0.729 119.885 120.570 0.074 0.000 2.846 12 I HA 0.222 4.392 4.170 0.000 0.000 0.307 12 I C -0.347 175.822 176.117 0.088 0.000 1.053 12 I CA -0.591 60.813 61.300 0.173 0.000 1.050 12 I CB 2.397 40.619 38.000 0.369 0.000 1.239 12 I HN 0.039 nan 8.210 nan 0.000 0.439 13 S N 5.545 121.291 115.700 0.075 0.000 2.545 13 S HA 0.369 4.839 4.470 0.000 0.000 0.275 13 S C -1.843 172.778 174.600 0.034 0.000 1.299 13 S CA -1.210 57.011 58.200 0.035 0.000 1.048 13 S CB 1.291 64.506 63.200 0.025 0.000 0.938 13 S HN 0.450 nan 8.310 nan 0.000 0.496 14 P HA -0.162 nan 4.420 nan 0.000 0.213 14 P C 1.437 178.746 177.300 0.016 0.000 1.176 14 P CA 1.252 64.353 63.100 0.001 0.000 0.919 14 P CB -0.028 31.652 31.700 -0.032 0.000 0.791 15 R N -0.130 120.375 120.500 0.008 0.000 2.226 15 R HA -0.173 4.167 4.340 0.000 0.000 0.246 15 R C 1.817 178.130 176.300 0.021 0.000 1.161 15 R CA 1.711 57.818 56.100 0.011 0.000 0.997 15 R CB -0.261 30.042 30.300 0.006 0.000 0.870 15 R HN 0.108 nan 8.270 nan 0.000 0.465 16 K N -1.161 119.258 120.400 0.030 0.000 2.242 16 K HA 0.028 4.348 4.320 0.000 0.000 0.200 16 K C 1.733 178.361 176.600 0.047 0.000 1.050 16 K CA 0.851 57.160 56.287 0.036 0.000 0.981 16 K CB 0.548 33.072 32.500 0.041 0.000 0.795 16 K HN 0.088 nan 8.250 nan 0.000 0.477 17 V N -0.629 119.324 119.914 0.066 0.000 2.407 17 V HA -0.075 4.045 4.120 0.000 0.000 0.245 17 V C 1.909 178.039 176.094 0.060 0.000 1.041 17 V CA 0.895 63.243 62.300 0.081 0.000 1.040 17 V CB -0.650 31.244 31.823 0.119 0.000 0.671 17 V HN 0.110 nan 8.190 nan 0.000 0.455 18 R N 0.163 120.694 120.500 0.052 0.000 2.140 18 R HA -0.179 4.161 4.340 0.000 0.000 0.250 18 R C 2.279 178.602 176.300 0.038 0.000 1.150 18 R CA 1.907 58.034 56.100 0.046 0.000 0.966 18 R CB -0.713 29.608 30.300 0.035 0.000 0.869 18 R HN 0.360 nan 8.270 nan 0.000 0.445 19 L N 0.170 121.413 121.223 0.033 0.000 2.013 19 L HA -0.186 4.154 4.340 0.000 0.000 0.212 19 L C 2.429 179.315 176.870 0.026 0.000 1.073 19 L CA 1.659 56.514 54.840 0.026 0.000 0.753 19 L CB -1.178 40.894 42.059 0.022 0.000 0.890 19 L HN 0.054 nan 8.230 nan 0.000 0.432 20 V N -1.117 118.814 119.914 0.028 0.000 2.270 20 V HA -0.222 3.898 4.120 0.000 0.000 0.245 20 V C 2.631 178.739 176.094 0.024 0.000 1.043 20 V CA 1.146 63.460 62.300 0.024 0.000 1.014 20 V CB -0.497 31.339 31.823 0.023 0.000 0.645 20 V HN 0.184 nan 8.190 nan 0.000 0.447 21 V N 0.465 120.397 119.914 0.031 0.000 2.278 21 V HA -0.353 3.767 4.120 0.000 0.000 0.251 21 V C 2.312 178.418 176.094 0.020 0.000 1.062 21 V CA 2.430 64.744 62.300 0.024 0.000 1.038 21 V CB -0.802 31.043 31.823 0.037 0.000 0.646 21 V HN 0.585 nan 8.190 nan 0.000 0.447 22 D N -0.445 119.971 120.400 0.026 0.000 2.265 22 D HA -0.134 4.506 4.640 0.000 0.000 0.208 22 D C 1.915 178.227 176.300 0.021 0.000 0.977 22 D CA 0.869 54.883 54.000 0.025 0.000 0.871 22 D CB -0.087 40.728 40.800 0.026 0.000 0.925 22 D HN 0.256 nan 8.370 nan 0.000 0.485 23 L N 0.803 122.038 121.223 0.020 0.000 2.201 23 L HA -0.045 4.295 4.340 0.000 0.000 0.212 23 L C 2.028 178.909 176.870 0.019 0.000 1.105 23 L CA 1.190 56.042 54.840 0.020 0.000 0.775 23 L CB -0.396 41.675 42.059 0.020 0.000 0.913 23 L HN 0.180 nan 8.230 nan 0.000 0.440 24 I N -4.662 115.916 120.570 0.013 0.000 4.240 24 I HA 0.212 4.382 4.170 0.000 0.000 0.331 24 I C 0.933 177.053 176.117 0.004 0.000 1.381 24 I CA -0.497 60.809 61.300 0.010 0.000 1.136 24 I CB -0.010 37.989 38.000 -0.001 0.000 1.137 24 I HN -0.124 nan 8.210 nan 0.000 0.411 25 R N 2.653 123.157 120.500 0.006 0.000 2.480 25 R HA 0.197 4.537 4.340 0.000 0.000 0.303 25 R C 1.089 177.403 176.300 0.023 0.000 0.985 25 R CA 1.384 57.484 56.100 0.000 0.000 1.051 25 R CB 0.162 30.468 30.300 0.010 0.000 0.935 25 R HN 0.633 nan 8.270 nan 0.000 0.410 26 G N 2.977 111.789 108.800 0.020 0.000 2.221 26 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 26 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 26 G C -0.365 174.624 174.900 0.148 0.000 1.041 26 G CA 0.317 45.480 45.100 0.105 0.000 0.807 26 G HN 0.450 nan 8.290 nan 0.000 0.502 27 K N 0.338 120.799 120.400 0.102 0.000 2.123 27 K HA 0.701 5.021 4.320 0.000 0.000 0.248 27 K C 0.796 177.473 176.600 0.129 0.000 0.969 27 K CA -0.068 56.277 56.287 0.096 0.000 0.882 27 K CB 1.348 33.879 32.500 0.053 0.000 1.080 27 K HN 0.412 nan 8.250 nan 0.000 0.441 28 S N 1.961 117.724 115.700 0.105 0.000 2.552 28 S HA -0.040 4.430 4.470 0.000 0.000 0.289 28 S C 1.344 175.985 174.600 0.069 0.000 1.304 28 S CA -0.265 57.993 58.200 0.098 0.000 1.063 28 S CB 0.093 63.324 63.200 0.052 0.000 0.848 28 S HN 0.597 nan 8.310 nan 0.000 0.499 29 L N 4.050 125.312 121.223 0.066 0.000 2.043 29 L HA -0.092 4.248 4.340 0.000 0.000 0.212 29 L C 2.509 179.393 176.870 0.022 0.000 1.075 29 L CA 2.427 57.285 54.840 0.029 0.000 0.752 29 L CB -0.733 41.336 42.059 0.017 0.000 0.891 29 L HN 0.975 nan 8.230 nan 0.000 0.432 30 E N -0.641 119.574 120.200 0.025 0.000 2.153 30 E HA -0.287 4.063 4.350 0.000 0.000 0.194 30 E C 2.014 178.630 176.600 0.026 0.000 0.988 30 E CA 1.267 57.679 56.400 0.021 0.000 0.811 30 E CB -0.006 29.705 29.700 0.019 0.000 0.746 30 E HN 0.711 nan 8.360 nan 0.000 0.466 31 E N 0.040 120.258 120.200 0.031 0.000 2.017 31 E HA -0.209 4.141 4.350 0.000 0.000 0.193 31 E C 1.967 178.587 176.600 0.034 0.000 0.997 31 E CA 1.069 57.490 56.400 0.034 0.000 0.804 31 E CB -0.148 29.575 29.700 0.038 0.000 0.757 31 E HN 0.273 nan 8.360 nan 0.000 0.448 32 A N 1.381 124.217 122.820 0.027 0.000 1.852 32 A HA -0.319 4.001 4.320 0.000 0.000 0.217 32 A C 2.104 179.697 177.584 0.014 0.000 1.215 32 A CA 2.408 54.456 52.037 0.018 0.000 0.641 32 A CB -0.936 18.067 19.000 0.006 0.000 0.838 32 A HN 0.266 nan 8.150 nan 0.000 0.450 33 R N -0.365 120.138 120.500 0.005 0.000 2.196 33 R HA -0.264 4.076 4.340 0.000 0.000 0.259 33 R C 2.057 178.361 176.300 0.006 0.000 1.154 33 R CA 2.237 58.334 56.100 -0.004 0.000 0.976 33 R CB -0.730 29.568 30.300 -0.004 0.000 0.888 33 R HN 0.796 nan 8.270 nan 0.000 0.453 34 N N -0.220 118.502 118.700 0.036 0.000 2.080 34 N HA -0.077 4.663 4.740 0.000 0.000 0.189 34 N C 1.760 177.337 175.510 0.111 0.000 1.036 34 N CA 1.280 54.380 53.050 0.084 0.000 0.846 34 N CB -0.068 38.476 38.487 0.094 0.000 1.015 34 N HN 0.119 nan 8.380 nan 0.000 0.423 35 I N 1.280 121.897 120.570 0.077 0.000 2.076 35 I HA -0.301 3.869 4.170 0.000 0.000 0.237 35 I C 2.128 178.275 176.117 0.050 0.000 1.059 35 I CA 1.087 62.431 61.300 0.073 0.000 1.317 35 I CB -0.549 37.479 38.000 0.046 0.000 1.037 35 I HN 0.199 nan 8.210 nan 0.000 0.398 36 L N 0.502 121.736 121.223 0.017 0.000 2.089 36 L HA -0.286 4.054 4.340 0.000 0.000 0.213 36 L C 2.798 179.649 176.870 -0.032 0.000 1.079 36 L CA 1.907 56.743 54.840 -0.007 0.000 0.758 36 L CB -0.889 41.157 42.059 -0.022 0.000 0.891 36 L HN 0.368 nan 8.230 nan 0.000 0.433 37 R N 0.297 120.762 120.500 -0.058 0.000 2.082 37 R HA -0.222 4.118 4.340 0.000 0.000 0.234 37 R C 1.449 177.589 176.300 -0.266 0.000 1.136 37 R CA 1.890 57.876 56.100 -0.190 0.000 0.935 37 R CB -0.558 29.586 30.300 -0.260 0.000 0.842 37 R HN 0.251 nan 8.270 nan 0.000 0.430 38 Y N 0.261 120.561 120.300 0.001 0.000 2.683 38 Y HA 0.326 4.876 4.550 0.000 0.000 0.297 38 Y C -0.225 175.674 175.900 -0.002 0.000 1.147 38 Y CA -0.096 58.005 58.100 0.000 0.000 1.274 38 Y CB 0.393 38.853 38.460 0.001 0.000 1.143 38 Y HN -0.011 nan 8.280 nan 0.000 0.527 39 T N 1.122 115.728 114.554 0.088 0.000 2.845 39 T HA 0.061 4.411 4.350 0.000 0.000 0.288 39 T C 0.114 174.833 174.700 0.033 0.000 0.980 39 T CA -0.501 61.634 62.100 0.058 0.000 1.071 39 T CB 0.252 69.141 68.868 0.035 0.000 0.941 39 T HN 0.118 nan 8.240 nan 0.000 0.487 40 N N 4.555 123.274 118.700 0.032 0.000 2.807 40 N HA 0.169 4.909 4.740 0.000 0.000 0.259 40 N C -1.034 174.475 175.510 -0.003 0.000 1.149 40 N CA -0.032 53.027 53.050 0.016 0.000 1.042 40 N CB -0.215 38.285 38.487 0.022 0.000 1.367 40 N HN 0.371 nan 8.380 nan 0.000 0.516 41 K N 1.530 121.917 120.400 -0.021 0.000 2.584 41 K HA 0.044 4.364 4.320 0.000 0.000 0.260 41 K C 0.437 176.991 176.600 -0.076 0.000 0.949 41 K CA -0.483 55.783 56.287 -0.035 0.000 0.888 41 K CB 1.256 33.743 32.500 -0.021 0.000 1.330 41 K HN 0.328 nan 8.250 nan 0.000 0.432 42 R N 1.420 121.859 120.500 -0.101 0.000 2.204 42 R HA -0.195 4.145 4.340 0.000 0.000 0.253 42 R C 1.592 177.713 176.300 -0.299 0.000 1.172 42 R CA 2.522 58.501 56.100 -0.201 0.000 0.994 42 R CB -0.322 29.882 30.300 -0.160 0.000 0.874 42 R HN 0.849 nan 8.270 nan 0.000 0.462 43 G N -0.304 108.409 108.800 -0.145 0.000 2.469 43 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 43 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 43 G C 1.476 176.320 174.900 -0.092 0.000 1.150 43 G CA 0.870 45.919 45.100 -0.083 0.000 0.763 43 G HN 0.514 nan 8.290 nan 0.000 0.561 44 A N 0.281 123.051 122.820 -0.082 0.000 1.858 44 A HA -0.075 4.245 4.320 0.000 0.000 0.216 44 A C 2.203 179.749 177.584 -0.063 0.000 1.190 44 A CA 1.693 53.701 52.037 -0.047 0.000 0.617 44 A CB -0.917 18.062 19.000 -0.035 0.000 0.827 44 A HN 0.585 nan 8.150 nan 0.000 0.443 45 Y N -0.239 119.905 120.300 -0.260 0.000 2.348 45 Y HA -0.285 4.265 4.550 0.000 0.000 0.285 45 Y C 1.536 177.397 175.900 -0.065 0.000 1.173 45 Y CA 1.810 59.777 58.100 -0.222 0.000 1.263 45 Y CB -0.235 38.041 38.460 -0.307 0.000 0.974 45 Y HN 0.277 nan 8.280 nan 0.000 0.547 46 F N -1.195 118.795 119.950 0.066 0.000 2.164 46 F HA -0.051 4.476 4.527 0.000 0.000 0.287 46 F C 2.377 178.129 175.800 -0.080 0.000 1.086 46 F CA 0.925 58.904 58.000 -0.034 0.000 1.249 46 F CB -1.443 37.607 39.000 0.083 0.000 1.059 46 F HN -0.159 nan 8.300 nan 0.000 0.490 47 V N 0.604 120.608 119.914 0.150 0.000 2.568 47 V HA -0.261 3.859 4.120 0.000 0.000 0.253 47 V C 2.497 178.587 176.094 -0.007 0.000 1.072 47 V CA 1.346 63.680 62.300 0.057 0.000 1.084 47 V CB -1.960 29.887 31.823 0.040 0.000 0.676 47 V HN 0.314 nan 8.190 nan 0.000 0.469 48 A N 0.617 123.411 122.820 -0.042 0.000 1.823 48 A HA -0.266 4.054 4.320 0.000 0.000 0.214 48 A C 2.271 179.796 177.584 -0.099 0.000 1.227 48 A CA 2.253 54.241 52.037 -0.082 0.000 0.616 48 A CB -0.813 18.113 19.000 -0.123 0.000 0.874 48 A HN 0.452 nan 8.150 nan 0.000 0.455 49 K N -1.049 119.247 120.400 -0.173 0.000 2.108 49 K HA -0.248 4.072 4.320 0.000 0.000 0.219 49 K C 1.825 178.376 176.600 -0.082 0.000 1.054 49 K CA 2.390 58.580 56.287 -0.163 0.000 0.945 49 K CB -0.559 31.784 32.500 -0.261 0.000 0.728 49 K HN 0.272 nan 8.250 nan 0.000 0.462 50 V N 1.133 121.018 119.914 -0.048 0.000 2.453 50 V HA -0.156 3.964 4.120 0.000 0.000 0.247 50 V C 2.020 178.086 176.094 -0.046 0.000 1.048 50 V CA 1.517 63.797 62.300 -0.034 0.000 1.049 50 V CB -0.212 31.603 31.823 -0.013 0.000 0.672 50 V HN 0.457 nan 8.190 nan 0.000 0.457 51 L N -0.006 121.188 121.223 -0.048 0.000 2.017 51 L HA -0.160 4.180 4.340 0.000 0.000 0.208 51 L C 2.498 179.338 176.870 -0.050 0.000 1.073 51 L CA 2.668 57.475 54.840 -0.054 0.000 0.745 51 L CB -0.760 41.270 42.059 -0.048 0.000 0.894 51 L HN 0.418 nan 8.230 nan 0.000 0.432 52 E N 0.151 120.320 120.200 -0.051 0.000 2.085 52 E HA -0.235 4.115 4.350 0.000 0.000 0.194 52 E C 2.409 178.988 176.600 -0.035 0.000 0.994 52 E CA 1.811 58.185 56.400 -0.044 0.000 0.801 52 E CB -0.172 29.497 29.700 -0.051 0.000 0.743 52 E HN 0.600 nan 8.360 nan 0.000 0.453 53 S N -0.480 115.198 115.700 -0.036 0.000 2.387 53 S HA -0.052 4.418 4.470 0.000 0.000 0.226 53 S C 2.161 176.747 174.600 -0.023 0.000 1.026 53 S CA 1.176 59.361 58.200 -0.025 0.000 0.972 53 S CB -0.358 62.828 63.200 -0.024 0.000 0.814 53 S HN 0.328 nan 8.310 nan 0.000 0.477 54 A N 1.958 124.756 122.820 -0.038 0.000 1.903 54 A HA 0.042 4.362 4.320 0.000 0.000 0.219 54 A C 2.573 180.135 177.584 -0.037 0.000 1.191 54 A CA 2.292 54.299 52.037 -0.049 0.000 0.638 54 A CB -1.662 17.293 19.000 -0.076 0.000 0.823 54 A HN 0.981 nan 8.150 nan 0.000 0.451 55 A N -0.357 122.445 122.820 -0.031 0.000 1.858 55 A HA 0.166 4.486 4.320 0.000 0.000 0.216 55 A C 2.580 180.165 177.584 0.002 0.000 1.190 55 A CA 2.370 54.396 52.037 -0.018 0.000 0.617 55 A CB -1.298 17.692 19.000 -0.017 0.000 0.827 55 A HN 1.261 nan 8.150 nan 0.000 0.443 56 A N 0.768 123.588 122.820 0.000 0.000 1.881 56 A HA -0.344 3.976 4.320 0.000 0.000 0.219 56 A C 1.862 179.465 177.584 0.031 0.000 1.215 56 A CA 2.296 54.339 52.037 0.009 0.000 0.648 56 A CB -1.283 17.718 19.000 0.001 0.000 0.832 56 A HN 0.768 nan 8.150 nan 0.000 0.455 57 N N 0.197 118.924 118.700 0.046 0.000 2.120 57 N HA -0.011 4.729 4.740 0.000 0.000 0.188 57 N C 1.925 177.562 175.510 0.210 0.000 1.024 57 N CA 1.112 54.228 53.050 0.111 0.000 0.852 57 N CB -0.355 38.209 38.487 0.129 0.000 1.003 57 N HN 0.526 nan 8.380 nan 0.000 0.424 58 A N 0.730 123.617 122.820 0.113 0.000 1.958 58 A HA -0.170 4.150 4.320 0.000 0.000 0.221 58 A C 2.310 179.971 177.584 0.128 0.000 1.178 58 A CA 1.642 53.731 52.037 0.087 0.000 0.642 58 A CB -0.687 18.317 19.000 0.007 0.000 0.816 58 A HN 0.168 nan 8.150 nan 0.000 0.453 59 V N -0.213 119.750 119.914 0.081 0.000 2.484 59 V HA -0.038 4.082 4.120 0.000 0.000 0.236 59 V C 0.625 176.737 176.094 0.031 0.000 1.062 59 V CA 1.258 63.588 62.300 0.049 0.000 1.081 59 V CB -0.641 31.197 31.823 0.025 0.000 0.751 59 V HN 0.543 nan 8.190 nan 0.000 0.484 60 N N 1.606 120.316 118.700 0.016 0.000 2.878 60 N HA 0.109 4.849 4.740 0.000 0.000 0.282 60 N C 0.175 175.657 175.510 -0.046 0.000 1.284 60 N CA 0.329 53.372 53.050 -0.012 0.000 1.053 60 N CB -0.232 38.248 38.487 -0.012 0.000 1.382 60 N HN 0.577 nan 8.380 nan 0.000 0.529 61 N N -1.654 116.999 118.700 -0.079 0.000 1.874 61 N HA 0.021 4.761 4.740 0.000 0.000 0.244 61 N C -0.509 174.617 175.510 -0.640 0.000 1.422 61 N CA -0.003 52.871 53.050 -0.292 0.000 0.727 61 N CB 0.265 38.611 38.487 -0.234 0.000 1.128 61 N HN 0.176 nan 8.380 nan 0.000 0.566 62 H N -0.430 118.635 119.070 -0.008 0.000 3.234 62 H HA 0.109 4.665 4.556 0.000 0.000 0.253 62 H C -0.211 175.114 175.328 -0.004 0.000 1.171 62 H CA 0.328 56.373 56.048 -0.006 0.000 0.990 62 H CB 0.376 30.133 29.762 -0.008 0.000 2.344 62 H HN 0.229 nan 8.280 nan 0.000 0.713 63 D N -0.626 119.811 120.400 0.062 0.000 2.601 63 D HA -0.338 4.302 4.640 0.000 0.000 0.180 63 D C 0.167 176.495 176.300 0.047 0.000 1.213 63 D CA 1.628 55.652 54.000 0.040 0.000 1.112 63 D CB -1.519 39.298 40.800 0.028 0.000 1.132 63 D HN 0.422 nan 8.370 nan 0.000 0.418 64 M N 0.142 119.785 119.600 0.071 0.000 2.193 64 M HA -0.033 4.447 4.480 0.000 0.000 0.332 64 M C 0.361 176.679 176.300 0.029 0.000 1.044 64 M CA 0.887 56.215 55.300 0.046 0.000 0.967 64 M CB 0.138 32.764 32.600 0.044 0.000 1.631 64 M HN 0.117 nan 8.290 nan 0.000 0.454 65 L N 2.457 123.689 121.223 0.016 0.000 2.262 65 L HA 0.157 4.497 4.340 0.000 0.000 0.288 65 L C 1.326 178.199 176.870 0.004 0.000 1.035 65 L CA -0.214 54.631 54.840 0.007 0.000 0.820 65 L CB 1.069 43.127 42.059 -0.000 0.000 1.204 65 L HN 0.839 nan 8.230 nan 0.000 0.424 66 E N 2.209 122.412 120.200 0.006 0.000 2.055 66 E HA -0.285 4.065 4.350 0.000 0.000 0.209 66 E C 0.775 177.376 176.600 0.002 0.000 1.036 66 E CA 2.251 58.654 56.400 0.005 0.000 0.849 66 E CB 0.271 29.974 29.700 0.004 0.000 0.767 66 E HN 0.691 nan 8.360 nan 0.000 0.461 67 D N -0.220 120.179 120.400 -0.002 0.000 2.393 67 D HA -0.182 4.458 4.640 0.000 0.000 0.220 67 D C 1.074 177.363 176.300 -0.019 0.000 0.974 67 D CA 1.142 55.138 54.000 -0.006 0.000 0.931 67 D CB -0.239 40.557 40.800 -0.006 0.000 0.889 67 D HN 0.454 nan 8.370 nan 0.000 0.512 68 R N -0.279 120.207 120.500 -0.022 0.000 2.615 68 R HA 0.229 4.569 4.340 0.000 0.000 0.448 68 R C -0.426 175.867 176.300 -0.013 0.000 1.009 68 R CA -0.470 55.597 56.100 -0.054 0.000 1.111 68 R CB -0.300 29.941 30.300 -0.099 0.000 1.461 68 R HN -0.073 nan 8.270 nan 0.000 0.587 69 L N -0.462 120.782 121.223 0.035 0.000 2.331 69 L HA 0.685 5.025 4.340 0.000 0.000 0.275 69 L C -0.353 176.617 176.870 0.166 0.000 1.022 69 L CA -1.751 53.150 54.840 0.102 0.000 0.812 69 L CB 0.296 42.379 42.059 0.040 0.000 1.257 69 L HN 0.199 nan 8.230 nan 0.000 0.435 70 Y N -1.284 118.988 120.300 -0.047 0.000 2.581 70 Y HA 0.793 5.343 4.550 0.000 0.000 0.345 70 Y C -0.730 175.146 175.900 -0.040 0.000 1.036 70 Y CA -1.790 56.287 58.100 -0.038 0.000 1.042 70 Y CB 1.557 39.998 38.460 -0.032 0.000 1.289 70 Y HN 0.301 nan 8.280 nan 0.000 0.471 71 V N 4.546 124.335 119.914 -0.207 0.000 2.324 71 V HA -0.008 4.112 4.120 0.000 0.000 0.244 71 V C 1.310 177.125 176.094 -0.465 0.000 1.144 71 V CA 0.344 62.467 62.300 -0.294 0.000 1.158 71 V CB -0.222 31.522 31.823 -0.131 0.000 1.254 71 V HN 0.948 nan 8.190 nan 0.000 0.492 72 K N 3.690 123.648 120.400 -0.736 0.000 1.991 72 K HA 0.016 4.336 4.320 0.000 0.000 0.212 72 K C 0.768 177.206 176.600 -0.271 0.000 1.049 72 K CA 1.594 57.472 56.287 -0.680 0.000 0.932 72 K CB 0.105 32.286 32.500 -0.531 0.000 0.717 72 K HN 0.719 nan 8.250 nan 0.000 0.441 73 A N -0.698 121.980 122.820 -0.237 0.000 2.556 73 A HA 0.760 5.080 4.320 0.000 0.000 0.294 73 A C -1.649 175.792 177.584 -0.238 0.000 1.091 73 A CA -0.410 51.530 52.037 -0.162 0.000 0.704 73 A CB 2.038 20.980 19.000 -0.096 0.000 1.300 73 A HN 0.362 nan 8.150 nan 0.000 0.406 74 A N 0.090 122.775 122.820 -0.225 0.000 2.612 74 A HA 0.934 5.254 4.320 0.000 0.000 0.293 74 A C -1.090 176.378 177.584 -0.194 0.000 1.075 74 A CA -0.067 51.771 52.037 -0.331 0.000 0.680 74 A CB 0.781 19.667 19.000 -0.190 0.000 1.279 74 A HN 2.276 nan 8.150 nan 0.000 0.411 75 Y N -2.208 118.086 120.300 -0.010 0.000 2.779 75 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 75 Y C -1.192 174.711 175.900 0.005 0.000 1.252 75 Y CA -1.232 56.866 58.100 -0.003 0.000 1.072 75 Y CB 1.248 39.705 38.460 -0.006 0.000 1.343 75 Y HN 1.465 nan 8.280 nan 0.000 0.450 76 V N 0.988 121.106 119.914 0.341 0.000 2.808 76 V HA 0.636 4.756 4.120 0.000 0.000 0.308 76 V C -1.912 174.223 176.094 0.068 0.000 1.099 76 V CA -0.223 62.205 62.300 0.213 0.000 0.920 76 V CB 1.985 33.880 31.823 0.120 0.000 1.014 76 V HN 0.880 nan 8.190 nan 0.000 0.425 77 D N 3.158 123.571 120.400 0.022 0.000 2.342 77 D HA 0.381 5.021 4.640 0.000 0.000 0.243 77 D C -0.783 175.400 176.300 -0.195 0.000 1.019 77 D CA -0.205 53.741 54.000 -0.091 0.000 0.864 77 D CB 2.417 43.170 40.800 -0.077 0.000 1.315 77 D HN 0.872 nan 8.370 nan 0.000 0.468 78 E N 0.244 120.322 120.200 -0.205 0.000 2.257 78 E HA 0.466 4.816 4.350 0.000 0.000 0.278 78 E C -0.119 176.229 176.600 -0.421 0.000 1.049 78 E CA -0.378 55.869 56.400 -0.255 0.000 0.876 78 E CB 0.607 30.216 29.700 -0.151 0.000 1.035 78 E HN 0.462 nan 8.360 nan 0.000 0.419 79 G N 4.348 112.783 108.800 -0.610 0.000 2.552 79 G HA2 0.447 4.407 3.960 0.000 0.000 0.324 79 G HA3 0.447 4.407 3.960 0.000 0.000 0.324 79 G C -2.432 172.289 174.900 -0.298 0.000 1.217 79 G CA -1.658 43.015 45.100 -0.711 0.000 0.989 79 G HN 0.575 nan 8.290 nan 0.000 0.490 80 P HA 0.244 nan 4.420 nan 0.000 0.265 80 P C -0.143 177.144 177.300 -0.022 0.000 1.193 80 P CA 0.177 63.256 63.100 -0.036 0.000 0.765 80 P CB 0.971 32.704 31.700 0.055 0.000 0.823 81 A N 3.865 126.674 122.820 -0.019 0.000 2.286 81 A HA 0.471 4.791 4.320 0.000 0.000 0.286 81 A C -0.310 177.280 177.584 0.010 0.000 1.097 81 A CA -0.560 51.471 52.037 -0.010 0.000 0.821 81 A CB 0.090 19.080 19.000 -0.017 0.000 1.076 81 A HN 0.464 nan 8.150 nan 0.000 0.490 82 L N 2.459 123.690 121.223 0.013 0.000 2.270 82 L HA 0.247 4.587 4.340 0.000 0.000 0.286 82 L C 0.277 177.154 176.870 0.012 0.000 1.059 82 L CA 0.288 55.139 54.840 0.018 0.000 0.839 82 L CB 0.681 42.753 42.059 0.021 0.000 1.221 82 L HN 0.568 nan 8.230 nan 0.000 0.431 83 K N 4.583 124.989 120.400 0.010 0.000 2.322 83 K HA 0.462 4.782 4.320 0.000 0.000 0.283 83 K C -0.318 176.287 176.600 0.008 0.000 1.042 83 K CA -0.633 55.658 56.287 0.007 0.000 0.958 83 K CB 0.987 33.490 32.500 0.006 0.000 0.984 83 K HN 0.273 nan 8.250 nan 0.000 0.473 84 R N 1.020 121.524 120.500 0.007 0.000 2.744 84 R HA 0.314 4.654 4.340 0.000 0.000 0.279 84 R C -0.091 176.213 176.300 0.005 0.000 0.977 84 R CA -0.990 55.114 56.100 0.007 0.000 0.906 84 R CB 1.061 31.366 30.300 0.007 0.000 1.197 84 R HN 0.546 nan 8.270 nan 0.000 0.463 85 V N -0.193 119.724 119.914 0.005 0.000 3.214 85 V HA 0.670 4.790 4.120 0.000 0.000 0.306 85 V C -0.187 175.909 176.094 0.004 0.000 1.078 85 V CA -0.742 61.560 62.300 0.004 0.000 1.077 85 V CB 1.123 32.948 31.823 0.003 0.000 1.121 85 V HN 0.585 nan 8.190 nan 0.000 0.468 86 L N 2.344 123.568 121.223 0.003 0.000 2.680 86 L HA 0.651 4.991 4.340 0.000 0.000 0.260 86 L C -2.978 173.893 176.870 0.002 0.000 0.975 86 L CA -1.736 53.106 54.840 0.003 0.000 0.920 86 L CB 1.416 43.477 42.059 0.003 0.000 1.234 86 L HN 0.624 nan 8.230 nan 0.000 0.429 87 P HA 0.390 nan 4.420 nan 0.000 0.267 87 P C -0.942 176.359 177.300 0.002 0.000 1.205 87 P CA 0.018 63.120 63.100 0.002 0.000 0.765 87 P CB 0.831 32.532 31.700 0.002 0.000 0.828 88 R N 2.632 123.133 120.500 0.002 0.000 2.854 88 R HA 0.734 5.074 4.340 0.000 0.000 0.271 88 R C -0.588 175.713 176.300 0.001 0.000 0.996 88 R CA -0.981 55.120 56.100 0.001 0.000 0.961 88 R CB 1.286 31.587 30.300 0.001 0.000 1.182 88 R HN 0.507 nan 8.270 nan 0.000 0.479 89 A N 2.009 124.830 122.820 0.001 0.000 2.520 89 A HA 0.185 4.505 4.320 0.000 0.000 0.235 89 A C -0.092 177.493 177.584 0.001 0.000 1.065 89 A CA 0.572 52.609 52.037 0.001 0.000 0.764 89 A CB -0.053 18.947 19.000 0.001 0.000 1.002 89 A HN 0.907 nan 8.150 nan 0.000 0.502 90 R N 0.265 120.765 120.500 0.001 0.000 3.656 90 R HA -0.253 4.087 4.340 0.000 0.000 0.297 90 R C 1.226 177.526 176.300 0.001 0.000 1.166 90 R CA 1.097 57.197 56.100 0.001 0.000 0.799 90 R CB -1.973 28.328 30.300 0.001 0.000 1.285 90 R HN 2.543 nan 8.270 nan 0.000 0.477 91 G N 0.233 109.033 108.800 0.001 0.000 2.454 91 G HA2 -0.435 3.525 3.960 0.000 0.000 0.225 91 G HA3 -0.435 3.525 3.960 0.000 0.000 0.225 91 G C 0.167 175.067 174.900 0.001 0.000 1.138 91 G CA 0.433 45.533 45.100 0.001 0.000 0.667 91 G HN 0.579 nan 8.290 nan 0.000 0.512 92 R N 0.950 121.451 120.500 0.001 0.000 2.697 92 R HA 0.526 4.866 4.340 0.000 0.000 0.265 92 R C 0.046 176.346 176.300 0.001 0.000 1.009 92 R CA 0.569 56.669 56.100 0.001 0.000 1.099 92 R CB 0.378 30.678 30.300 0.001 0.000 0.965 92 R HN 1.304 nan 8.270 nan 0.000 0.428 93 A N 2.318 125.139 122.820 0.001 0.000 2.386 93 A HA 0.445 4.765 4.320 0.000 0.000 0.311 93 A C -1.243 176.342 177.584 0.001 0.000 1.068 93 A CA -0.982 51.056 52.037 0.001 0.000 0.743 93 A CB 1.580 20.581 19.000 0.002 0.000 1.258 93 A HN 0.793 nan 8.150 nan 0.000 0.429 94 D N 0.693 121.094 120.400 0.002 0.000 2.340 94 D HA 0.599 5.239 4.640 0.000 0.000 0.243 94 D C -0.343 175.958 176.300 0.002 0.000 0.988 94 D CA 0.068 54.069 54.000 0.002 0.000 0.959 94 D CB 1.993 42.794 40.800 0.002 0.000 1.226 94 D HN 0.650 nan 8.370 nan 0.000 0.509 95 I N -1.703 118.868 120.570 0.002 0.000 2.465 95 I HA 0.528 4.698 4.170 0.000 0.000 0.291 95 I C -0.942 175.176 176.117 0.002 0.000 1.014 95 I CA -0.739 60.563 61.300 0.002 0.000 1.093 95 I CB 1.595 39.596 38.000 0.002 0.000 1.267 95 I HN 0.124 nan 8.210 nan 0.000 0.431 96 I N 5.965 126.537 120.570 0.003 0.000 2.336 96 I HA 0.323 4.493 4.170 0.000 0.000 0.292 96 I C -0.035 176.085 176.117 0.003 0.000 0.991 96 I CA -0.704 60.598 61.300 0.003 0.000 1.227 96 I CB 1.525 39.528 38.000 0.005 0.000 1.366 96 I HN 0.616 nan 8.210 nan 0.000 0.466 97 K N 6.736 127.137 120.400 0.002 0.000 2.263 97 K HA 0.241 4.561 4.320 0.000 0.000 0.282 97 K C -0.502 176.099 176.600 0.002 0.000 1.089 97 K CA -0.448 55.839 56.287 0.000 0.000 0.907 97 K CB 0.705 33.202 32.500 -0.005 0.000 1.148 97 K HN 0.347 nan 8.250 nan 0.000 0.470 98 K N 3.995 124.398 120.400 0.005 0.000 2.219 98 K HA 0.119 4.439 4.320 0.000 0.000 0.280 98 K C 0.042 176.645 176.600 0.005 0.000 1.104 98 K CA -0.136 56.157 56.287 0.009 0.000 0.925 98 K CB 0.582 33.091 32.500 0.015 0.000 1.261 98 K HN 0.328 nan 8.250 nan 0.000 0.445 99 R N 0.802 121.301 120.500 -0.002 0.000 2.574 99 R HA 0.365 4.705 4.340 0.000 0.000 0.266 99 R C -0.003 176.284 176.300 -0.023 0.000 1.157 99 R CA -0.393 55.695 56.100 -0.020 0.000 1.187 99 R CB 0.965 31.249 30.300 -0.027 0.000 1.179 99 R HN 0.304 nan 8.270 nan 0.000 0.600 100 T N -0.263 114.254 114.554 -0.063 0.000 3.012 100 T HA 0.312 4.662 4.350 0.000 0.000 0.330 100 T C -1.454 173.142 174.700 -0.174 0.000 1.321 100 T CA -0.486 61.564 62.100 -0.083 0.000 1.067 100 T CB 1.575 70.400 68.868 -0.073 0.000 1.235 100 T HN 0.528 nan 8.240 nan 0.000 0.479 101 S N 1.390 117.003 115.700 -0.145 0.000 2.599 101 S HA 0.552 5.022 4.470 0.000 0.000 0.294 101 S C -1.286 173.269 174.600 -0.076 0.000 1.094 101 S CA -0.789 57.312 58.200 -0.165 0.000 0.931 101 S CB 1.148 64.327 63.200 -0.035 0.000 1.093 101 S HN 0.748 nan 8.310 nan 0.000 0.488 102 H N 0.917 119.934 119.070 -0.089 0.000 2.736 102 H HA 0.410 4.966 4.556 0.000 0.000 0.271 102 H C -0.675 174.675 175.328 0.037 0.000 1.184 102 H CA -0.509 55.503 56.048 -0.061 0.000 1.378 102 H CB 0.369 30.072 29.762 -0.099 0.000 1.428 102 H HN 0.369 nan 8.280 nan 0.000 0.500 103 I N 2.607 123.267 120.570 0.151 0.000 2.474 103 I HA 0.149 4.319 4.170 0.000 0.000 0.287 103 I C 0.238 176.406 176.117 0.085 0.000 1.048 103 I CA 0.252 61.625 61.300 0.123 0.000 1.383 103 I CB 1.184 39.237 38.000 0.089 0.000 1.412 103 I HN 0.461 nan 8.210 nan 0.000 0.531 104 T N 5.579 120.148 114.554 0.025 0.000 2.991 104 T HA 0.516 4.866 4.350 0.000 0.000 0.303 104 T C -0.522 173.960 174.700 -0.363 0.000 1.015 104 T CA -0.483 61.515 62.100 -0.170 0.000 1.007 104 T CB 1.782 70.529 68.868 -0.202 0.000 1.034 104 T HN 0.296 nan 8.240 nan 0.000 0.446 105 V N 3.605 123.365 119.914 -0.256 0.000 2.769 105 V HA 0.781 4.901 4.120 0.000 0.000 0.312 105 V C -0.326 175.622 176.094 -0.243 0.000 1.061 105 V CA -1.231 60.920 62.300 -0.248 0.000 0.931 105 V CB 1.791 33.523 31.823 -0.152 0.000 1.010 105 V HN 0.923 nan 8.190 nan 0.000 0.433 106 I N 1.018 121.437 120.570 -0.252 0.000 2.548 106 I HA 0.617 4.787 4.170 0.000 0.000 0.287 106 I C -1.630 174.338 176.117 -0.249 0.000 1.103 106 I CA -0.711 60.455 61.300 -0.223 0.000 1.049 106 I CB 1.875 39.748 38.000 -0.211 0.000 1.232 106 I HN 0.309 nan 8.210 nan 0.000 0.429 107 L N 4.814 125.906 121.223 -0.217 0.000 2.399 107 L HA 0.904 5.244 4.340 0.000 0.000 0.265 107 L C 0.684 177.417 176.870 -0.227 0.000 1.089 107 L CA -0.238 54.458 54.840 -0.240 0.000 0.802 107 L CB 1.386 43.360 42.059 -0.141 0.000 1.180 107 L HN 0.906 nan 8.230 nan 0.000 0.454 108 G N 0.021 108.683 108.800 -0.230 0.000 2.612 108 G HA2 0.530 4.490 3.960 0.000 0.000 0.298 108 G HA3 0.530 4.490 3.960 0.000 0.000 0.298 108 G C -0.994 174.030 174.900 0.207 0.000 1.336 108 G CA -0.539 44.556 45.100 -0.008 0.000 0.953 108 G HN 0.498 nan 8.290 nan 0.000 0.482 109 E N 0.815 121.094 120.200 0.131 0.000 2.392 109 E HA 0.062 4.412 4.350 0.000 0.000 0.264 109 E C 0.526 177.162 176.600 0.061 0.000 1.024 109 E CA -0.358 56.090 56.400 0.080 0.000 0.903 109 E CB 1.798 31.512 29.700 0.022 0.000 0.963 109 E HN 0.408 nan 8.360 nan 0.000 0.432 110 K N 2.684 123.013 120.400 -0.119 0.000 1.964 110 K HA -0.146 4.174 4.320 0.000 0.000 0.218 110 K C 1.299 177.739 176.600 -0.267 0.000 1.043 110 K CA 1.926 57.989 56.287 -0.372 0.000 0.966 110 K CB -0.004 32.155 32.500 -0.569 0.000 0.739 110 K HN 0.761 nan 8.250 nan 0.000 0.443 111 H N -4.866 114.157 119.070 -0.079 0.000 4.318 111 H HA 0.585 5.141 4.556 0.000 0.000 0.435 111 H C -0.017 175.294 175.328 -0.028 0.000 1.259 111 H CA -0.687 55.327 56.048 -0.057 0.000 0.820 111 H CB 0.438 30.156 29.762 -0.074 0.000 1.067 111 H HN 0.340 nan 8.280 nan 0.000 0.805 112 G N 0.000 109.019 108.800 0.364 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 45.216 45.100 0.194 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925