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 3f1f_1_W 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 E N 2.945 123.106 120.200 -0.066 0.000 2.267 2 E HA 0.877 5.227 4.350 -0.000 0.000 0.258 2 E C -1.054 175.423 176.600 -0.204 0.000 1.074 2 E CA -0.966 55.371 56.400 -0.105 0.000 0.915 2 E CB 1.959 31.610 29.700 -0.082 0.000 1.186 2 E HN 0.884 nan 8.360 nan 0.000 0.439 3 A N 1.433 124.130 122.820 -0.204 0.000 2.547 3 A HA 0.313 4.633 4.320 -0.000 0.000 0.279 3 A C -0.671 176.814 177.584 -0.165 0.000 1.088 3 A CA -0.868 51.002 52.037 -0.278 0.000 0.796 3 A CB 0.866 19.738 19.000 -0.212 0.000 1.308 3 A HN 0.484 nan 8.150 nan 0.000 0.415 4 K N 0.532 120.845 120.400 -0.145 0.000 2.140 4 K HA 0.789 5.109 4.320 -0.000 0.000 0.237 4 K C -0.003 176.564 176.600 -0.054 0.000 1.045 4 K CA 0.187 56.425 56.287 -0.080 0.000 0.896 4 K CB 1.224 33.693 32.500 -0.051 0.000 1.122 4 K HN 1.361 nan 8.250 nan 0.000 0.503 5 A N 1.165 123.953 122.820 -0.053 0.000 2.573 5 A HA 0.398 4.718 4.320 -0.000 0.000 0.312 5 A C -1.425 176.125 177.584 -0.057 0.000 1.041 5 A CA -0.707 51.306 52.037 -0.040 0.000 0.880 5 A CB 0.364 19.343 19.000 -0.036 0.000 1.249 5 A HN 0.543 nan 8.150 nan 0.000 0.385 6 I N 1.698 122.245 120.570 -0.040 0.000 2.534 6 I HA 0.615 4.785 4.170 -0.000 0.000 0.288 6 I C 0.338 176.446 176.117 -0.016 0.000 1.077 6 I CA -0.668 60.607 61.300 -0.042 0.000 1.051 6 I CB 2.304 40.279 38.000 -0.041 0.000 1.234 6 I HN 0.901 nan 8.210 nan 0.000 0.425 7 A N 7.163 129.987 122.820 0.007 0.000 2.273 7 A HA 0.619 4.939 4.320 -0.000 0.000 0.320 7 A C -0.049 177.586 177.584 0.084 0.000 1.358 7 A CA -0.530 51.531 52.037 0.039 0.000 0.910 7 A CB 0.275 19.311 19.000 0.061 0.000 1.159 7 A HN 0.724 nan 8.150 nan 0.000 0.526 8 R N 0.878 121.422 120.500 0.074 0.000 2.577 8 R HA 0.359 4.699 4.340 -0.000 0.000 0.269 8 R C -0.448 176.097 176.300 0.407 0.000 1.084 8 R CA -0.456 55.768 56.100 0.206 0.000 1.163 8 R CB 0.246 30.541 30.300 -0.009 0.000 1.100 8 R HN 0.795 nan 8.270 nan 0.000 0.547 9 Y N -1.755 118.749 120.300 0.339 0.000 4.079 9 Y HA -0.231 4.319 4.550 -0.000 0.000 0.223 9 Y C -0.004 175.905 175.900 0.015 0.000 1.155 9 Y CA -0.493 57.697 58.100 0.149 0.000 1.805 9 Y CB -1.504 37.004 38.460 0.080 0.000 1.571 9 Y HN 0.232 nan 8.280 nan 0.000 0.654 10 V N 2.052 122.020 119.914 0.090 0.000 2.421 10 V HA -0.020 4.100 4.120 -0.000 0.000 0.271 10 V C 1.170 177.132 176.094 -0.220 0.000 1.031 10 V CA -0.137 62.086 62.300 -0.128 0.000 1.032 10 V CB 0.964 32.633 31.823 -0.256 0.000 1.009 10 V HN 0.172 nan 8.190 nan 0.000 0.477 11 R N 5.949 126.329 120.500 -0.200 0.000 2.824 11 R HA 0.344 4.684 4.340 -0.000 0.000 0.240 11 R C -0.662 175.523 176.300 -0.192 0.000 1.548 11 R CA 0.293 56.304 56.100 -0.148 0.000 1.119 11 R CB -0.654 29.605 30.300 -0.070 0.000 1.189 11 R HN 0.787 nan 8.270 nan 0.000 0.596 12 I N -0.082 120.376 120.570 -0.186 0.000 2.793 12 I HA 0.051 4.221 4.170 -0.000 0.000 0.295 12 I C -1.083 174.972 176.117 -0.103 0.000 1.610 12 I CA -0.412 60.806 61.300 -0.138 0.000 0.986 12 I CB 2.200 40.087 38.000 -0.187 0.000 1.402 12 I HN 0.262 nan 8.210 nan 0.000 0.500 13 S N 5.793 121.459 115.700 -0.057 0.000 2.562 13 S HA 0.369 4.839 4.470 -0.000 0.000 0.281 13 S C -1.878 172.697 174.600 -0.042 0.000 1.333 13 S CA -0.824 57.346 58.200 -0.049 0.000 1.052 13 S CB 1.184 64.367 63.200 -0.028 0.000 0.884 13 S HN 0.522 nan 8.310 nan 0.000 0.506 14 P HA -0.055 nan 4.420 nan 0.000 0.212 14 P C 1.411 178.706 177.300 -0.008 0.000 1.180 14 P CA 1.211 64.290 63.100 -0.034 0.000 0.906 14 P CB 0.029 31.703 31.700 -0.044 0.000 0.782 15 R N -0.022 120.474 120.500 -0.007 0.000 2.153 15 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 15 R C 2.230 178.538 176.300 0.013 0.000 1.158 15 R CA 1.852 57.954 56.100 0.004 0.000 0.975 15 R CB -0.527 29.773 30.300 0.001 0.000 0.871 15 R HN 0.262 nan 8.270 nan 0.000 0.450 16 K N -0.127 120.281 120.400 0.013 0.000 2.002 16 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 16 K C 2.158 178.784 176.600 0.044 0.000 1.048 16 K CA 1.851 58.154 56.287 0.028 0.000 0.930 16 K CB -0.162 32.355 32.500 0.029 0.000 0.714 16 K HN 0.185 nan 8.250 nan 0.000 0.438 17 V N -1.087 118.856 119.914 0.048 0.000 2.591 17 V HA -0.042 4.078 4.120 -0.000 0.000 0.249 17 V C 2.109 178.236 176.094 0.055 0.000 1.053 17 V CA 1.083 63.426 62.300 0.071 0.000 1.068 17 V CB -0.535 31.335 31.823 0.078 0.000 0.689 17 V HN 0.198 nan 8.190 nan 0.000 0.462 18 R N -0.505 120.019 120.500 0.040 0.000 2.139 18 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 18 R C 2.121 178.445 176.300 0.041 0.000 1.145 18 R CA 1.769 57.893 56.100 0.040 0.000 0.976 18 R CB -0.332 29.988 30.300 0.034 0.000 0.866 18 R HN 0.476 nan 8.270 nan 0.000 0.449 19 L N -0.321 120.926 121.223 0.039 0.000 2.046 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 19 L C 2.270 179.165 176.870 0.042 0.000 1.077 19 L CA 1.346 56.209 54.840 0.038 0.000 0.747 19 L CB -0.701 41.379 42.059 0.035 0.000 0.896 19 L HN -0.005 nan 8.230 nan 0.000 0.432 20 V N -1.557 118.387 119.914 0.050 0.000 2.379 20 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 20 V C 2.422 178.544 176.094 0.047 0.000 1.044 20 V CA 1.059 63.390 62.300 0.052 0.000 1.036 20 V CB -0.048 31.815 31.823 0.067 0.000 0.664 20 V HN 0.197 nan 8.190 nan 0.000 0.453 21 V N 0.189 120.131 119.914 0.047 0.000 2.255 21 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 21 V C 2.063 178.181 176.094 0.039 0.000 1.051 21 V CA 2.214 64.537 62.300 0.038 0.000 1.018 21 V CB -0.727 31.117 31.823 0.035 0.000 0.641 21 V HN 0.562 nan 8.190 nan 0.000 0.445 22 D N -0.399 120.026 120.400 0.042 0.000 2.403 22 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 22 D C 1.588 177.910 176.300 0.038 0.000 0.995 22 D CA 0.653 54.678 54.000 0.042 0.000 0.928 22 D CB 0.119 40.943 40.800 0.040 0.000 0.887 22 D HN 0.302 nan 8.370 nan 0.000 0.529 23 L N 0.164 121.409 121.223 0.037 0.000 2.416 23 L HA 0.139 4.479 4.340 -0.000 0.000 0.216 23 L C 1.851 178.742 176.870 0.034 0.000 1.098 23 L CA 0.607 55.468 54.840 0.035 0.000 0.840 23 L CB 0.132 42.212 42.059 0.036 0.000 0.981 23 L HN 0.040 nan 8.230 nan 0.000 0.462 24 I N -3.981 116.610 120.570 0.034 0.000 4.181 24 I HA 0.206 4.376 4.170 -0.000 0.000 0.331 24 I C 1.160 177.302 176.117 0.040 0.000 1.312 24 I CA -0.448 60.872 61.300 0.033 0.000 1.146 24 I CB -0.206 37.809 38.000 0.025 0.000 1.074 24 I HN -0.060 nan 8.210 nan 0.000 0.402 25 R N 2.918 123.444 120.500 0.043 0.000 2.583 25 R HA 0.156 4.496 4.340 -0.000 0.000 0.274 25 R C 0.889 177.233 176.300 0.074 0.000 0.998 25 R CA 1.247 57.378 56.100 0.052 0.000 1.081 25 R CB 0.075 30.408 30.300 0.055 0.000 0.940 25 R HN 0.560 nan 8.270 nan 0.000 0.413 26 G N 3.055 111.918 108.800 0.105 0.000 2.350 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.298 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.298 26 G C -0.565 174.433 174.900 0.162 0.000 1.037 26 G CA 0.659 45.867 45.100 0.181 0.000 1.074 26 G HN 0.585 nan 8.290 nan 0.000 0.511 27 K N -0.347 120.152 120.400 0.164 0.000 2.443 27 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 27 K C 0.511 177.194 176.600 0.140 0.000 0.972 27 K CA -0.088 56.267 56.287 0.114 0.000 0.833 27 K CB 1.581 34.120 32.500 0.065 0.000 1.317 27 K HN 0.413 nan 8.250 nan 0.000 0.441 28 S N 1.928 117.681 115.700 0.088 0.000 2.558 28 S HA -0.039 4.431 4.470 -0.000 0.000 0.291 28 S C 1.227 175.869 174.600 0.070 0.000 1.306 28 S CA -0.262 57.986 58.200 0.081 0.000 1.056 28 S CB 0.175 63.395 63.200 0.033 0.000 0.836 28 S HN 0.563 nan 8.310 nan 0.000 0.504 29 L N 4.350 125.617 121.223 0.073 0.000 2.012 29 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 29 L C 2.384 179.267 176.870 0.022 0.000 1.073 29 L CA 2.323 57.189 54.840 0.042 0.000 0.748 29 L CB -1.394 40.688 42.059 0.039 0.000 0.891 29 L HN 0.976 nan 8.230 nan 0.000 0.431 30 E N -0.656 119.555 120.200 0.018 0.000 2.110 30 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 30 E C 2.079 178.675 176.600 -0.006 0.000 0.988 30 E CA 1.299 57.700 56.400 0.002 0.000 0.804 30 E CB 0.004 29.703 29.700 -0.001 0.000 0.745 30 E HN 0.693 nan 8.360 nan 0.000 0.458 31 E N -0.083 120.117 120.200 0.001 0.000 2.051 31 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 31 E C 1.940 178.539 176.600 -0.002 0.000 0.991 31 E CA 0.976 57.373 56.400 -0.005 0.000 0.799 31 E CB -0.084 29.618 29.700 0.004 0.000 0.748 31 E HN 0.275 nan 8.360 nan 0.000 0.449 32 A N 1.408 124.235 122.820 0.011 0.000 1.841 32 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 32 A C 2.119 179.707 177.584 0.007 0.000 1.199 32 A CA 1.931 53.976 52.037 0.013 0.000 0.621 32 A CB -0.704 18.305 19.000 0.016 0.000 0.835 32 A HN 0.211 nan 8.150 nan 0.000 0.445 33 R N -0.281 120.219 120.500 0.000 0.000 2.140 33 R HA -0.237 4.103 4.340 -0.000 0.000 0.250 33 R C 2.114 178.411 176.300 -0.004 0.000 1.150 33 R CA 2.065 58.163 56.100 -0.003 0.000 0.966 33 R CB -0.637 29.658 30.300 -0.009 0.000 0.869 33 R HN 0.753 nan 8.270 nan 0.000 0.445 34 N N -0.012 118.673 118.700 -0.025 0.000 2.080 34 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 34 N C 1.823 177.319 175.510 -0.024 0.000 1.036 34 N CA 1.194 54.205 53.050 -0.065 0.000 0.846 34 N CB -0.089 38.343 38.487 -0.092 0.000 1.015 34 N HN 0.103 nan 8.380 nan 0.000 0.423 35 I N 1.361 121.933 120.570 0.003 0.000 2.039 35 I HA -0.333 3.837 4.170 -0.000 0.000 0.233 35 I C 2.168 178.330 176.117 0.074 0.000 1.040 35 I CA 1.220 62.543 61.300 0.038 0.000 1.308 35 I CB -0.646 37.373 38.000 0.031 0.000 1.035 35 I HN 0.136 nan 8.210 nan 0.000 0.392 36 L N 0.265 121.520 121.223 0.053 0.000 2.030 36 L HA -0.336 4.004 4.340 -0.000 0.000 0.222 36 L C 2.805 179.726 176.870 0.085 0.000 1.082 36 L CA 1.923 56.795 54.840 0.053 0.000 0.785 36 L CB -0.655 41.419 42.059 0.024 0.000 0.895 36 L HN 0.250 nan 8.230 nan 0.000 0.439 37 R N -1.125 119.444 120.500 0.115 0.000 2.133 37 R HA -0.220 4.120 4.340 -0.000 0.000 0.247 37 R C 1.723 178.209 176.300 0.310 0.000 1.151 37 R CA 1.916 58.136 56.100 0.201 0.000 0.971 37 R CB -0.175 30.275 30.300 0.250 0.000 0.866 37 R HN 0.445 nan 8.270 nan 0.000 0.447 38 Y N -1.529 118.770 120.300 -0.002 0.000 2.481 38 Y HA 0.186 4.736 4.550 -0.000 0.000 0.247 38 Y C 0.246 176.148 175.900 0.005 0.000 1.151 38 Y CA -0.587 57.514 58.100 0.001 0.000 1.238 38 Y CB 1.164 39.625 38.460 0.001 0.000 1.179 38 Y HN -0.057 nan 8.280 nan 0.000 0.524 39 T N 1.516 116.145 114.554 0.125 0.000 2.869 39 T HA 0.026 4.376 4.350 -0.000 0.000 0.295 39 T C -0.065 174.656 174.700 0.036 0.000 0.987 39 T CA -0.360 61.784 62.100 0.073 0.000 1.109 39 T CB 0.153 69.060 68.868 0.064 0.000 0.932 39 T HN 0.121 nan 8.240 nan 0.000 0.518 40 N N 4.828 123.542 118.700 0.024 0.000 2.868 40 N HA 0.191 4.931 4.740 -0.000 0.000 0.252 40 N C -1.022 174.497 175.510 0.015 0.000 1.130 40 N CA -0.071 52.983 53.050 0.006 0.000 1.026 40 N CB -0.227 38.259 38.487 -0.002 0.000 1.335 40 N HN 0.420 nan 8.380 nan 0.000 0.516 41 K N 1.462 121.874 120.400 0.020 0.000 2.569 41 K HA 0.101 4.421 4.320 -0.000 0.000 0.259 41 K C 0.558 177.181 176.600 0.039 0.000 0.932 41 K CA -0.544 55.763 56.287 0.034 0.000 0.833 41 K CB 1.865 34.394 32.500 0.048 0.000 1.340 41 K HN 0.316 nan 8.250 nan 0.000 0.429 42 R N 1.275 121.802 120.500 0.045 0.000 2.117 42 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 42 R C 1.533 177.893 176.300 0.099 0.000 1.143 42 R CA 2.507 58.635 56.100 0.047 0.000 0.968 42 R CB -0.372 29.980 30.300 0.087 0.000 0.863 42 R HN 0.831 nan 8.270 nan 0.000 0.444 43 G N -0.342 108.560 108.800 0.169 0.000 2.448 43 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 43 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 43 G C 1.475 176.483 174.900 0.180 0.000 1.127 43 G CA 0.658 45.915 45.100 0.263 0.000 0.766 43 G HN 0.497 nan 8.290 nan 0.000 0.552 44 A N 0.591 123.465 122.820 0.090 0.000 1.873 44 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 44 A C 2.104 179.695 177.584 0.011 0.000 1.193 44 A CA 1.868 53.936 52.037 0.051 0.000 0.629 44 A CB -0.979 18.042 19.000 0.036 0.000 0.826 44 A HN 0.499 nan 8.150 nan 0.000 0.447 45 Y N -0.203 119.975 120.300 -0.203 0.000 2.030 45 Y HA -0.364 4.186 4.550 0.000 0.000 0.272 45 Y C 2.052 177.760 175.900 -0.320 0.000 1.185 45 Y CA 2.706 60.591 58.100 -0.358 0.000 1.120 45 Y CB -0.593 37.471 38.460 -0.660 0.000 0.955 45 Y HN 0.313 nan 8.280 nan 0.000 0.495 46 F N -1.203 118.879 119.950 0.219 0.000 2.084 46 F HA -0.176 4.351 4.527 -0.000 0.000 0.296 46 F C 2.434 178.238 175.800 0.006 0.000 1.111 46 F CA 1.379 59.448 58.000 0.115 0.000 1.224 46 F CB -1.436 37.654 39.000 0.150 0.000 0.991 46 F HN -0.143 nan 8.300 nan 0.000 0.471 47 V N 0.423 120.452 119.914 0.191 0.000 2.392 47 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 47 V C 2.601 178.704 176.094 0.016 0.000 1.059 47 V CA 1.823 64.176 62.300 0.087 0.000 1.051 47 V CB -1.453 30.414 31.823 0.074 0.000 0.658 47 V HN 0.393 nan 8.190 nan 0.000 0.455 48 A N -0.247 122.556 122.820 -0.028 0.000 1.873 48 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 48 A C 2.335 179.859 177.584 -0.101 0.000 1.186 48 A CA 2.161 54.155 52.037 -0.072 0.000 0.616 48 A CB -0.518 18.416 19.000 -0.110 0.000 0.823 48 A HN 0.515 nan 8.150 nan 0.000 0.442 49 K N -0.475 119.827 120.400 -0.163 0.000 2.063 49 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 49 K C 1.919 178.484 176.600 -0.058 0.000 1.048 49 K CA 1.760 57.955 56.287 -0.154 0.000 0.928 49 K CB -0.347 32.032 32.500 -0.201 0.000 0.713 49 K HN 0.272 nan 8.250 nan 0.000 0.442 50 V N 1.363 121.267 119.914 -0.017 0.000 2.283 50 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 50 V C 2.063 178.140 176.094 -0.027 0.000 1.039 50 V CA 1.602 63.896 62.300 -0.010 0.000 1.016 50 V CB -0.406 31.419 31.823 0.004 0.000 0.650 50 V HN 0.486 nan 8.190 nan 0.000 0.449 51 L N 0.260 121.466 121.223 -0.029 0.000 2.103 51 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 51 L C 2.369 179.220 176.870 -0.031 0.000 1.080 51 L CA 2.988 57.809 54.840 -0.032 0.000 0.764 51 L CB -1.054 40.990 42.059 -0.025 0.000 0.890 51 L HN 0.541 nan 8.230 nan 0.000 0.435 52 E N -0.095 120.084 120.200 -0.035 0.000 2.001 52 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 52 E C 2.336 178.923 176.600 -0.022 0.000 0.994 52 E CA 1.664 58.045 56.400 -0.031 0.000 0.815 52 E CB -0.428 29.247 29.700 -0.043 0.000 0.770 52 E HN 0.448 nan 8.360 nan 0.000 0.453 53 S N -0.658 115.028 115.700 -0.023 0.000 2.461 53 S HA -0.247 4.223 4.470 -0.000 0.000 0.246 53 S C 1.776 176.372 174.600 -0.007 0.000 1.007 53 S CA 1.365 59.557 58.200 -0.012 0.000 0.976 53 S CB -0.392 62.801 63.200 -0.010 0.000 0.763 53 S HN 0.383 nan 8.310 nan 0.000 0.508 54 A N 1.198 124.008 122.820 -0.016 0.000 1.840 54 A HA 0.358 4.678 4.320 -0.000 0.000 0.214 54 A C 2.538 180.120 177.584 -0.004 0.000 1.198 54 A CA 1.494 53.521 52.037 -0.017 0.000 0.608 54 A CB -1.547 17.429 19.000 -0.040 0.000 0.839 54 A HN 0.779 nan 8.150 nan 0.000 0.443 55 A N 0.094 122.909 122.820 -0.008 0.000 1.917 55 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 55 A C 2.496 180.089 177.584 0.015 0.000 1.182 55 A CA 2.474 54.513 52.037 0.002 0.000 0.633 55 A CB -1.179 17.820 19.000 -0.001 0.000 0.819 55 A HN 1.123 nan 8.150 nan 0.000 0.448 56 A N 0.561 123.387 122.820 0.010 0.000 1.842 56 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 56 A C 1.883 179.486 177.584 0.031 0.000 1.206 56 A CA 2.028 54.073 52.037 0.013 0.000 0.630 56 A CB -1.228 17.775 19.000 0.005 0.000 0.839 56 A HN 0.748 nan 8.150 nan 0.000 0.447 57 N N 0.154 118.881 118.700 0.046 0.000 2.137 57 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 57 N C 1.922 177.540 175.510 0.180 0.000 1.017 57 N CA 1.045 54.153 53.050 0.097 0.000 0.859 57 N CB -0.308 38.252 38.487 0.122 0.000 1.002 57 N HN 0.552 nan 8.380 nan 0.000 0.428 58 A N 0.837 123.734 122.820 0.127 0.000 1.940 58 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 58 A C 2.380 180.030 177.584 0.110 0.000 1.176 58 A CA 1.471 53.583 52.037 0.126 0.000 0.631 58 A CB -0.598 18.428 19.000 0.044 0.000 0.814 58 A HN 0.135 nan 8.150 nan 0.000 0.446 59 V N 0.027 119.978 119.914 0.062 0.000 2.426 59 V HA -0.097 4.023 4.120 -0.000 0.000 0.242 59 V C 1.453 177.555 176.094 0.014 0.000 1.036 59 V CA 1.753 64.074 62.300 0.036 0.000 1.044 59 V CB -0.914 30.922 31.823 0.022 0.000 0.688 59 V HN 0.519 nan 8.190 nan 0.000 0.462 60 N N 0.462 119.162 118.700 0.001 0.000 2.383 60 N HA 0.052 4.792 4.740 -0.000 0.000 0.192 60 N C 0.892 176.353 175.510 -0.083 0.000 1.141 60 N CA 0.477 53.509 53.050 -0.030 0.000 0.851 60 N CB -0.079 38.395 38.487 -0.023 0.000 0.976 60 N HN 0.605 nan 8.380 nan 0.000 0.465 61 N N -1.808 116.810 118.700 -0.137 0.000 1.941 61 N HA 0.106 4.846 4.740 -0.000 0.000 0.229 61 N C -0.369 174.746 175.510 -0.658 0.000 1.397 61 N CA 0.094 52.909 53.050 -0.391 0.000 0.824 61 N CB 0.566 38.764 38.487 -0.480 0.000 1.083 61 N HN 0.159 nan 8.380 nan 0.000 0.488 62 H N 0.174 119.242 119.070 -0.003 0.000 3.233 62 H HA 0.047 4.603 4.556 -0.000 0.000 0.252 62 H C -0.894 174.435 175.328 0.001 0.000 1.175 62 H CA -0.428 55.619 56.048 -0.002 0.000 1.018 62 H CB 0.253 30.014 29.762 -0.003 0.000 2.006 62 H HN 0.159 nan 8.280 nan 0.000 0.714 63 D N 1.526 121.960 120.400 0.056 0.000 2.859 63 D HA -0.256 4.384 4.640 -0.000 0.000 0.214 63 D C -0.091 176.239 176.300 0.050 0.000 1.250 63 D CA 0.644 54.667 54.000 0.038 0.000 0.635 63 D CB -1.165 39.645 40.800 0.016 0.000 0.961 63 D HN 0.496 nan 8.370 nan 0.000 0.395 64 M N -0.532 119.106 119.600 0.063 0.000 2.291 64 M HA 0.399 4.879 4.480 -0.000 0.000 0.324 64 M C 0.689 177.014 176.300 0.042 0.000 1.148 64 M CA -0.924 54.408 55.300 0.053 0.000 1.104 64 M CB 1.111 33.745 32.600 0.056 0.000 1.483 64 M HN -0.094 nan 8.290 nan 0.000 0.467 65 L N 1.523 122.770 121.223 0.040 0.000 2.278 65 L HA 0.156 4.496 4.340 -0.000 0.000 0.287 65 L C 1.504 178.397 176.870 0.039 0.000 1.072 65 L CA -0.166 54.695 54.840 0.035 0.000 0.819 65 L CB 0.494 42.572 42.059 0.032 0.000 1.176 65 L HN 0.874 nan 8.230 nan 0.000 0.435 66 E N 2.179 122.398 120.200 0.032 0.000 2.233 66 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 66 E C 0.593 177.214 176.600 0.035 0.000 1.004 66 E CA 1.650 58.068 56.400 0.030 0.000 0.819 66 E CB 0.272 29.984 29.700 0.020 0.000 0.738 66 E HN 0.679 nan 8.360 nan 0.000 0.478 67 D N -0.318 120.103 120.400 0.035 0.000 2.363 67 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 67 D C 1.411 177.742 176.300 0.052 0.000 1.020 67 D CA 0.693 54.714 54.000 0.036 0.000 0.892 67 D CB 0.126 40.943 40.800 0.029 0.000 0.900 67 D HN 0.518 nan 8.370 nan 0.000 0.531 68 R N -0.487 120.054 120.500 0.069 0.000 2.650 68 R HA 0.094 4.434 4.340 -0.000 0.000 0.212 68 R C 0.504 176.890 176.300 0.144 0.000 0.904 68 R CA -0.416 55.743 56.100 0.098 0.000 1.021 68 R CB -0.478 29.885 30.300 0.106 0.000 1.519 68 R HN -0.077 nan 8.270 nan 0.000 0.639 69 L N 1.529 122.831 121.223 0.132 0.000 2.516 69 L HA 0.251 4.591 4.340 -0.000 0.000 0.288 69 L C 0.076 177.073 176.870 0.212 0.000 1.246 69 L CA -0.624 54.316 54.840 0.166 0.000 0.844 69 L CB -0.774 41.326 42.059 0.068 0.000 1.106 69 L HN 0.274 nan 8.230 nan 0.000 0.509 70 Y N -1.823 118.487 120.300 0.017 0.000 2.689 70 Y HA 0.751 5.301 4.550 -0.000 0.000 0.333 70 Y C -0.665 175.242 175.900 0.011 0.000 1.190 70 Y CA -1.852 56.256 58.100 0.012 0.000 1.063 70 Y CB 1.070 39.539 38.460 0.014 0.000 1.294 70 Y HN 0.266 nan 8.280 nan 0.000 0.466 71 V N 3.500 123.332 119.914 -0.137 0.000 2.302 71 V HA 0.045 4.165 4.120 -0.000 0.000 0.244 71 V C 1.304 177.178 176.094 -0.366 0.000 1.160 71 V CA 0.229 62.396 62.300 -0.222 0.000 1.127 71 V CB -0.032 31.774 31.823 -0.028 0.000 1.253 71 V HN 0.914 nan 8.190 nan 0.000 0.496 72 K N 3.259 123.248 120.400 -0.685 0.000 2.148 72 K HA 0.137 4.457 4.320 -0.000 0.000 0.204 72 K C 0.638 177.186 176.600 -0.088 0.000 1.050 72 K CA 1.305 57.335 56.287 -0.428 0.000 0.942 72 K CB 0.190 32.464 32.500 -0.376 0.000 0.724 72 K HN 0.779 nan 8.250 nan 0.000 0.446 73 A N -0.911 121.864 122.820 -0.075 0.000 2.549 73 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 73 A C -1.820 175.783 177.584 0.031 0.000 1.034 73 A CA -0.401 51.654 52.037 0.031 0.000 0.655 73 A CB 0.896 19.946 19.000 0.084 0.000 1.299 73 A HN 0.233 nan 8.150 nan 0.000 0.427 74 A N 0.224 123.102 122.820 0.096 0.000 2.528 74 A HA 0.670 4.990 4.320 -0.000 0.000 0.306 74 A C -1.114 176.505 177.584 0.058 0.000 1.042 74 A CA 0.072 52.098 52.037 -0.018 0.000 0.950 74 A CB -0.198 18.773 19.000 -0.049 0.000 1.374 74 A HN 2.310 nan 8.150 nan 0.000 0.387 75 Y N -0.615 119.694 120.300 0.014 0.000 2.669 75 Y HA 0.881 5.431 4.550 -0.000 0.000 0.335 75 Y C -0.684 175.232 175.900 0.027 0.000 1.116 75 Y CA -1.743 56.369 58.100 0.019 0.000 1.081 75 Y CB 1.701 40.171 38.460 0.016 0.000 1.297 75 Y HN 1.122 nan 8.280 nan 0.000 0.484 76 V N 2.322 122.358 119.914 0.203 0.000 2.532 76 V HA 0.404 4.524 4.120 -0.000 0.000 0.294 76 V C -1.679 174.496 176.094 0.135 0.000 1.036 76 V CA -0.444 61.921 62.300 0.108 0.000 0.876 76 V CB 1.115 32.962 31.823 0.040 0.000 1.012 76 V HN 0.940 nan 8.190 nan 0.000 0.432 77 D N 4.463 124.957 120.400 0.156 0.000 2.229 77 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 77 D C -0.498 175.762 176.300 -0.068 0.000 1.027 77 D CA -0.373 53.685 54.000 0.096 0.000 0.923 77 D CB 2.432 43.344 40.800 0.186 0.000 1.174 77 D HN 0.703 nan 8.370 nan 0.000 0.443 78 E N 0.312 120.452 120.200 -0.099 0.000 2.194 78 E HA 0.398 4.748 4.350 -0.000 0.000 0.284 78 E C -0.018 176.384 176.600 -0.331 0.000 1.035 78 E CA -0.534 55.744 56.400 -0.204 0.000 0.836 78 E CB 0.831 30.461 29.700 -0.117 0.000 1.070 78 E HN 0.506 nan 8.360 nan 0.000 0.401 79 G N 4.493 112.927 108.800 -0.610 0.000 2.557 79 G HA2 0.302 4.262 3.960 -0.000 0.000 0.292 79 G HA3 0.302 4.262 3.960 -0.000 0.000 0.292 79 G C -2.277 172.459 174.900 -0.273 0.000 1.237 79 G CA -1.137 43.626 45.100 -0.562 0.000 0.978 79 G HN 0.513 nan 8.290 nan 0.000 0.498 80 P HA 0.208 nan 4.420 nan 0.000 0.266 80 P C 0.083 177.291 177.300 -0.154 0.000 1.193 80 P CA 0.083 63.090 63.100 -0.155 0.000 0.770 80 P CB 0.705 32.307 31.700 -0.164 0.000 0.836 81 A N 2.704 125.460 122.820 -0.105 0.000 2.327 81 A HA 0.376 4.696 4.320 -0.000 0.000 0.255 81 A C -0.287 177.250 177.584 -0.078 0.000 1.099 81 A CA -0.204 51.780 52.037 -0.088 0.000 0.801 81 A CB -0.140 18.822 19.000 -0.063 0.000 1.062 81 A HN 0.545 nan 8.150 nan 0.000 0.496 82 L N 0.949 122.133 121.223 -0.064 0.000 2.417 82 L HA 0.352 4.692 4.340 -0.000 0.000 0.259 82 L C -0.495 176.354 176.870 -0.035 0.000 1.023 82 L CA -0.158 54.652 54.840 -0.049 0.000 0.901 82 L CB 0.638 42.667 42.059 -0.049 0.000 1.227 82 L HN 0.658 nan 8.230 nan 0.000 0.454 83 K N 4.938 125.321 120.400 -0.029 0.000 2.276 83 K HA 0.581 4.901 4.320 -0.000 0.000 0.283 83 K C -0.482 176.108 176.600 -0.016 0.000 1.044 83 K CA -0.703 55.570 56.287 -0.022 0.000 0.944 83 K CB 1.195 33.683 32.500 -0.020 0.000 1.012 83 K HN 0.344 nan 8.250 nan 0.000 0.472 84 R N 1.035 121.527 120.500 -0.015 0.000 2.795 84 R HA 0.323 4.663 4.340 -0.000 0.000 0.275 84 R C -0.135 176.159 176.300 -0.009 0.000 0.981 84 R CA -0.954 55.139 56.100 -0.011 0.000 0.917 84 R CB 1.295 31.589 30.300 -0.010 0.000 1.202 84 R HN 0.565 nan 8.270 nan 0.000 0.469 85 V N -0.270 119.639 119.914 -0.007 0.000 3.214 85 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 85 V C -0.264 175.827 176.094 -0.006 0.000 1.078 85 V CA -0.614 61.682 62.300 -0.007 0.000 1.077 85 V CB 1.063 32.883 31.823 -0.005 0.000 1.121 85 V HN 0.568 nan 8.190 nan 0.000 0.468 86 L N 3.109 124.328 121.223 -0.006 0.000 2.549 86 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 86 L C -2.708 174.159 176.870 -0.004 0.000 1.109 86 L CA -1.608 53.229 54.840 -0.005 0.000 0.900 86 L CB 0.812 42.867 42.059 -0.006 0.000 1.119 86 L HN 0.606 nan 8.230 nan 0.000 0.471 87 P HA 0.218 nan 4.420 nan 0.000 0.263 87 P C -0.845 176.453 177.300 -0.003 0.000 1.175 87 P CA 0.278 63.376 63.100 -0.003 0.000 0.761 87 P CB 0.473 32.171 31.700 -0.003 0.000 0.794 88 R N 1.948 122.446 120.500 -0.003 0.000 2.808 88 R HA 0.725 5.065 4.340 -0.000 0.000 0.272 88 R C -0.675 175.623 176.300 -0.003 0.000 0.995 88 R CA -0.900 55.198 56.100 -0.003 0.000 0.917 88 R CB 1.307 31.605 30.300 -0.003 0.000 1.217 88 R HN 0.503 nan 8.270 nan 0.000 0.471 89 A N 1.620 124.439 122.820 -0.002 0.000 2.567 89 A HA 0.095 4.415 4.320 -0.000 0.000 0.236 89 A C 0.037 177.620 177.584 -0.002 0.000 1.088 89 A CA 0.746 52.782 52.037 -0.002 0.000 0.776 89 A CB -0.062 18.937 19.000 -0.002 0.000 1.033 89 A HN 0.909 nan 8.150 nan 0.000 0.513 90 R N -0.320 120.179 120.500 -0.002 0.000 3.973 90 R HA -0.318 4.022 4.340 -0.000 0.000 0.322 90 R C 1.226 177.525 176.300 -0.002 0.000 1.238 90 R CA 1.364 57.463 56.100 -0.002 0.000 0.937 90 R CB -2.067 28.232 30.300 -0.002 0.000 1.340 90 R HN 2.383 nan 8.270 nan 0.000 0.552 91 G N -0.496 108.302 108.800 -0.002 0.000 2.194 91 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.236 91 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.236 91 G C 0.281 175.180 174.900 -0.002 0.000 0.987 91 G CA 0.269 45.368 45.100 -0.002 0.000 0.635 91 G HN 0.343 nan 8.290 nan 0.000 0.520 92 R N 0.398 120.896 120.500 -0.002 0.000 2.801 92 R HA 0.553 4.893 4.340 -0.000 0.000 0.273 92 R C 0.206 176.504 176.300 -0.003 0.000 1.080 92 R CA 0.676 56.775 56.100 -0.003 0.000 1.197 92 R CB 0.516 30.815 30.300 -0.003 0.000 1.109 92 R HN 0.983 nan 8.270 nan 0.000 0.535 93 A N 1.977 124.795 122.820 -0.004 0.000 2.547 93 A HA 0.230 4.550 4.320 -0.000 0.000 0.279 93 A C -1.301 176.281 177.584 -0.005 0.000 1.088 93 A CA -0.988 51.047 52.037 -0.004 0.000 0.796 93 A CB 0.790 19.787 19.000 -0.004 0.000 1.308 93 A HN 0.596 nan 8.150 nan 0.000 0.415 94 D N 1.752 122.149 120.400 -0.005 0.000 2.344 94 D HA 0.401 5.041 4.640 -0.000 0.000 0.244 94 D C 0.469 176.765 176.300 -0.007 0.000 1.134 94 D CA 0.246 54.242 54.000 -0.006 0.000 0.930 94 D CB 1.386 42.182 40.800 -0.006 0.000 1.175 94 D HN 0.664 nan 8.370 nan 0.000 0.437 95 I N -1.205 119.360 120.570 -0.008 0.000 2.359 95 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 95 I C -0.479 175.631 176.117 -0.011 0.000 1.018 95 I CA -0.999 60.295 61.300 -0.010 0.000 1.173 95 I CB 0.934 38.928 38.000 -0.010 0.000 1.326 95 I HN 0.032 nan 8.210 nan 0.000 0.462 96 I N 6.564 127.127 120.570 -0.012 0.000 2.396 96 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 96 I C 0.183 176.290 176.117 -0.017 0.000 1.056 96 I CA 0.176 61.468 61.300 -0.013 0.000 1.365 96 I CB 0.347 38.340 38.000 -0.011 0.000 1.407 96 I HN 0.549 nan 8.210 nan 0.000 0.509 97 K N 7.839 128.227 120.400 -0.021 0.000 2.284 97 K HA 0.228 4.548 4.320 -0.000 0.000 0.287 97 K C -0.366 176.216 176.600 -0.031 0.000 1.081 97 K CA -0.444 55.827 56.287 -0.027 0.000 0.910 97 K CB 0.566 33.048 32.500 -0.030 0.000 1.088 97 K HN 0.433 nan 8.250 nan 0.000 0.478 98 K N 4.694 125.074 120.400 -0.034 0.000 2.250 98 K HA 0.147 4.467 4.320 -0.000 0.000 0.280 98 K C 0.125 176.692 176.600 -0.055 0.000 1.098 98 K CA -0.216 56.049 56.287 -0.038 0.000 0.916 98 K CB 0.824 33.305 32.500 -0.032 0.000 1.209 98 K HN 0.379 nan 8.250 nan 0.000 0.461 99 R N 0.639 121.102 120.500 -0.061 0.000 2.652 99 R HA 0.269 4.609 4.340 -0.000 0.000 0.272 99 R C 0.529 176.764 176.300 -0.107 0.000 1.162 99 R CA -0.214 55.835 56.100 -0.084 0.000 1.199 99 R CB 0.711 30.965 30.300 -0.076 0.000 1.166 99 R HN 0.387 nan 8.270 nan 0.000 0.597 100 T N -0.999 113.468 114.554 -0.146 0.000 2.821 100 T HA 0.419 4.769 4.350 -0.000 0.000 0.306 100 T C -1.458 173.100 174.700 -0.236 0.000 1.313 100 T CA -0.565 61.429 62.100 -0.177 0.000 1.012 100 T CB 1.636 70.392 68.868 -0.187 0.000 1.298 100 T HN 0.484 nan 8.240 nan 0.000 0.502 101 S N 0.886 116.451 115.700 -0.225 0.000 2.541 101 S HA 0.537 5.007 4.470 -0.000 0.000 0.280 101 S C -1.620 172.898 174.600 -0.136 0.000 1.112 101 S CA -0.728 57.336 58.200 -0.227 0.000 0.925 101 S CB 1.023 64.144 63.200 -0.132 0.000 1.067 101 S HN 0.758 nan 8.310 nan 0.000 0.479 102 H N 1.390 120.461 119.070 0.002 0.000 2.551 102 H HA 0.510 5.066 4.556 -0.000 0.000 0.321 102 H C -0.687 174.633 175.328 -0.014 0.000 1.028 102 H CA -0.676 55.385 56.048 0.022 0.000 1.215 102 H CB 0.750 30.548 29.762 0.060 0.000 1.414 102 H HN 0.397 nan 8.280 nan 0.000 0.480 103 I N 3.345 123.957 120.570 0.069 0.000 2.330 103 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 103 I C -0.119 175.917 176.117 -0.135 0.000 1.001 103 I CA -0.509 60.767 61.300 -0.039 0.000 1.193 103 I CB 1.436 39.432 38.000 -0.007 0.000 1.345 103 I HN 0.503 nan 8.210 nan 0.000 0.461 104 T N 5.615 119.954 114.554 -0.359 0.000 2.859 104 T HA 0.633 4.983 4.350 -0.000 0.000 0.281 104 T C -0.200 174.258 174.700 -0.402 0.000 1.005 104 T CA -0.563 61.254 62.100 -0.472 0.000 1.025 104 T CB 2.191 70.480 68.868 -0.965 0.000 0.977 104 T HN 0.312 nan 8.240 nan 0.000 0.458 105 V N 4.383 124.155 119.914 -0.236 0.000 2.567 105 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 105 V C -0.266 175.754 176.094 -0.123 0.000 1.047 105 V CA -1.016 61.190 62.300 -0.157 0.000 0.880 105 V CB 1.225 32.988 31.823 -0.101 0.000 1.009 105 V HN 0.903 nan 8.190 nan 0.000 0.429 106 I N 2.610 123.115 120.570 -0.108 0.000 2.377 106 I HA 0.757 4.927 4.170 -0.000 0.000 0.293 106 I C -1.324 174.696 176.117 -0.162 0.000 0.987 106 I CA -0.683 60.552 61.300 -0.107 0.000 1.185 106 I CB 1.715 39.677 38.000 -0.064 0.000 1.341 106 I HN 0.301 nan 8.210 nan 0.000 0.455 107 L N 5.276 126.397 121.223 -0.170 0.000 2.334 107 L HA 0.905 5.245 4.340 -0.000 0.000 0.272 107 L C 0.467 177.193 176.870 -0.240 0.000 1.020 107 L CA -0.250 54.453 54.840 -0.227 0.000 0.812 107 L CB 1.649 43.628 42.059 -0.133 0.000 1.264 107 L HN 0.912 nan 8.230 nan 0.000 0.439 108 G N 0.393 108.988 108.800 -0.341 0.000 2.660 108 G HA2 0.505 4.465 3.960 -0.000 0.000 0.294 108 G HA3 0.505 4.465 3.960 -0.000 0.000 0.294 108 G C -1.031 173.942 174.900 0.122 0.000 1.369 108 G CA -0.508 44.508 45.100 -0.140 0.000 0.912 108 G HN 0.370 nan 8.290 nan 0.000 0.479 109 E N 0.442 120.740 120.200 0.164 0.000 2.413 109 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 109 E C 1.126 177.900 176.600 0.290 0.000 1.015 109 E CA -0.190 56.320 56.400 0.182 0.000 0.916 109 E CB 1.965 31.726 29.700 0.101 0.000 0.947 109 E HN 0.643 nan 8.360 nan 0.000 0.440 110 K N 3.077 123.620 120.400 0.239 0.000 2.034 110 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 110 K C 0.921 177.630 176.600 0.182 0.000 1.051 110 K CA 2.175 58.581 56.287 0.198 0.000 0.931 110 K CB 0.104 32.739 32.500 0.224 0.000 0.715 110 K HN 0.800 nan 8.250 nan 0.000 0.446 111 H N -4.567 114.497 119.070 -0.009 0.000 2.864 111 H HA 0.442 4.998 4.556 -0.000 0.000 0.265 111 H C -0.687 174.638 175.328 -0.004 0.000 1.452 111 H CA -0.579 55.453 56.048 -0.028 0.000 1.153 111 H CB 0.013 29.733 29.762 -0.069 0.000 1.792 111 H HN 0.262 nan 8.280 nan 0.000 0.472 112 G N 0.000 108.680 108.800 -0.200 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 44.961 45.100 -0.233 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925