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 2hgj_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK 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 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 E N -0.239 119.792 120.200 -0.282 0.000 2.860 2 E HA -0.160 4.190 4.350 0.000 0.000 0.323 2 E C -0.290 176.224 176.600 -0.144 0.000 1.387 2 E CA 1.189 57.470 56.400 -0.199 0.000 1.378 2 E CB -1.276 28.421 29.700 -0.005 0.000 1.829 2 E HN 0.849 nan 8.360 nan 0.000 0.553 3 A N 2.333 125.129 122.820 -0.041 0.000 2.276 3 A HA 0.530 4.850 4.320 0.000 0.000 0.316 3 A C -0.157 177.403 177.584 -0.040 0.000 1.229 3 A CA -0.553 51.469 52.037 -0.025 0.000 0.851 3 A CB 0.578 19.577 19.000 -0.001 0.000 1.165 3 A HN 0.279 nan 8.150 nan 0.000 0.513 4 K N 2.243 122.623 120.400 -0.033 0.000 2.292 4 K HA 0.571 4.891 4.320 0.000 0.000 0.270 4 K C -0.565 176.029 176.600 -0.009 0.000 1.062 4 K CA -0.238 56.033 56.287 -0.026 0.000 0.916 4 K CB 1.123 33.605 32.500 -0.029 0.000 1.166 4 K HN 0.565 nan 8.250 nan 0.000 0.458 5 A N 5.818 128.636 122.820 -0.003 0.000 2.690 5 A HA 0.561 4.881 4.320 0.000 0.000 0.342 5 A C -0.521 177.079 177.584 0.027 0.000 1.410 5 A CA -0.646 51.398 52.037 0.013 0.000 0.958 5 A CB -0.145 18.864 19.000 0.015 0.000 1.153 5 A HN 0.801 nan 8.150 nan 0.000 0.497 6 I N 0.764 121.350 120.570 0.026 0.000 2.894 6 I HA 0.741 4.911 4.170 0.000 0.000 0.302 6 I C -0.198 175.940 176.117 0.034 0.000 1.188 6 I CA -0.632 60.691 61.300 0.038 0.000 1.014 6 I CB 2.526 40.545 38.000 0.031 0.000 1.242 6 I HN 0.606 nan 8.210 nan 0.000 0.430 7 A N 4.941 127.792 122.820 0.051 0.000 2.594 7 A HA 0.679 4.999 4.320 0.000 0.000 0.296 7 A C -0.892 176.697 177.584 0.009 0.000 1.061 7 A CA -0.713 51.338 52.037 0.024 0.000 0.689 7 A CB 2.056 21.082 19.000 0.042 0.000 1.280 7 A HN 0.605 nan 8.150 nan 0.000 0.406 8 R N -0.133 120.278 120.500 -0.148 0.000 2.568 8 R HA 0.244 4.584 4.340 0.000 0.000 0.206 8 R C -0.155 175.997 176.300 -0.246 0.000 1.178 8 R CA -0.377 55.369 56.100 -0.589 0.000 1.040 8 R CB -0.514 29.531 30.300 -0.425 0.000 1.562 8 R HN 0.751 nan 8.270 nan 0.000 0.512 9 Y N 0.701 120.713 120.300 -0.480 0.000 2.857 9 Y HA -0.153 4.397 4.550 0.000 0.000 0.232 9 Y C 0.205 176.174 175.900 0.115 0.000 0.972 9 Y CA 0.078 58.211 58.100 0.055 0.000 0.995 9 Y CB -1.851 36.603 38.460 -0.009 0.000 0.975 9 Y HN 0.032 nan 8.280 nan 0.000 0.557 10 V N -0.298 119.786 119.914 0.283 0.000 2.350 10 V HA 0.374 4.494 4.120 0.000 0.000 0.285 10 V C 0.784 176.902 176.094 0.040 0.000 1.014 10 V CA -1.497 60.894 62.300 0.151 0.000 0.831 10 V CB 1.842 33.755 31.823 0.149 0.000 1.000 10 V HN 0.392 nan 8.190 nan 0.000 0.433 11 R N 5.683 126.196 120.500 0.022 0.000 4.792 11 R HA -0.012 4.328 4.340 0.000 0.000 0.186 11 R C 0.165 176.399 176.300 -0.110 0.000 2.341 11 R CA 0.569 56.645 56.100 -0.039 0.000 1.881 11 R CB -1.101 29.194 30.300 -0.008 0.000 1.203 11 R HN 0.832 nan 8.270 nan 0.000 0.732 12 I N -2.570 117.868 120.570 -0.219 0.000 6.424 12 I HA 0.486 4.656 4.170 0.000 0.000 0.182 12 I C 0.139 176.127 176.117 -0.214 0.000 0.947 12 I CA -1.074 60.038 61.300 -0.313 0.000 1.981 12 I CB -0.765 36.827 38.000 -0.681 0.000 1.368 12 I HN 0.147 nan 8.210 nan 0.000 0.516 13 S N 0.461 116.027 115.700 -0.223 0.000 2.543 13 S HA 0.423 4.893 4.470 0.000 0.000 0.274 13 S C -2.378 172.142 174.600 -0.134 0.000 1.149 13 S CA -0.828 57.280 58.200 -0.154 0.000 0.866 13 S CB 1.909 65.040 63.200 -0.115 0.000 1.111 13 S HN 0.384 nan 8.310 nan 0.000 0.457 14 P HA -0.195 nan 4.420 nan 0.000 0.212 14 P C 1.054 178.303 177.300 -0.085 0.000 1.027 14 P CA 1.067 64.110 63.100 -0.095 0.000 0.913 14 P CB -0.096 31.553 31.700 -0.084 0.000 0.573 15 R N 0.167 120.624 120.500 -0.072 0.000 2.307 15 R HA -0.278 4.062 4.340 0.000 0.000 0.224 15 R C 2.353 178.606 176.300 -0.080 0.000 1.106 15 R CA 2.833 58.892 56.100 -0.068 0.000 0.840 15 R CB -1.456 28.811 30.300 -0.055 0.000 0.952 15 R HN 0.236 nan 8.270 nan 0.000 0.401 16 K N 0.273 120.631 120.400 -0.070 0.000 2.030 16 K HA -0.229 4.091 4.320 0.000 0.000 0.222 16 K C 2.166 178.722 176.600 -0.073 0.000 1.056 16 K CA 2.139 58.388 56.287 -0.063 0.000 0.957 16 K CB -1.468 31.000 32.500 -0.055 0.000 0.727 16 K HN 0.449 nan 8.250 nan 0.000 0.452 17 V N -0.486 119.377 119.914 -0.086 0.000 2.380 17 V HA -0.252 3.868 4.120 0.000 0.000 0.251 17 V C 2.332 178.366 176.094 -0.101 0.000 1.063 17 V CA 1.947 64.198 62.300 -0.081 0.000 1.055 17 V CB -0.548 31.214 31.823 -0.101 0.000 0.657 17 V HN 0.124 nan 8.190 nan 0.000 0.455 18 R N 0.663 121.086 120.500 -0.128 0.000 2.088 18 R HA -0.045 4.295 4.340 0.000 0.000 0.232 18 R C 2.252 178.382 176.300 -0.284 0.000 1.136 18 R CA 2.381 58.348 56.100 -0.221 0.000 0.926 18 R CB -1.265 28.924 30.300 -0.186 0.000 0.837 18 R HN 0.618 nan 8.270 nan 0.000 0.429 19 L N -0.360 120.749 121.223 -0.191 0.000 2.054 19 L HA -0.328 4.012 4.340 0.000 0.000 0.220 19 L C 2.405 179.194 176.870 -0.136 0.000 1.081 19 L CA 1.943 56.690 54.840 -0.155 0.000 0.780 19 L CB -0.993 41.014 42.059 -0.086 0.000 0.893 19 L HN 0.214 nan 8.230 nan 0.000 0.438 20 V N -0.616 119.243 119.914 -0.092 0.000 2.220 20 V HA -0.285 3.835 4.120 0.000 0.000 0.246 20 V C 2.360 178.417 176.094 -0.062 0.000 1.049 20 V CA 2.190 64.464 62.300 -0.042 0.000 1.003 20 V CB -0.110 31.718 31.823 0.008 0.000 0.634 20 V HN 0.276 nan 8.190 nan 0.000 0.444 21 V N 0.622 120.479 119.914 -0.095 0.000 2.453 21 V HA -0.296 3.824 4.120 0.000 0.000 0.252 21 V C 2.252 178.287 176.094 -0.099 0.000 1.068 21 V CA 2.925 65.199 62.300 -0.045 0.000 1.070 21 V CB -0.895 30.942 31.823 0.023 0.000 0.664 21 V HN 0.793 nan 8.190 nan 0.000 0.461 22 D N 0.043 120.161 120.400 -0.471 0.000 2.103 22 D HA -0.201 4.439 4.640 0.000 0.000 0.190 22 D C 2.046 178.353 176.300 0.011 0.000 0.997 22 D CA 2.102 55.870 54.000 -0.387 0.000 0.833 22 D CB -0.439 40.155 40.800 -0.342 0.000 0.961 22 D HN 0.468 nan 8.370 nan 0.000 0.447 23 L N 0.504 121.715 121.223 -0.019 0.000 2.046 23 L HA -0.124 4.216 4.340 0.000 0.000 0.208 23 L C 2.479 179.391 176.870 0.069 0.000 1.077 23 L CA 0.907 55.767 54.840 0.033 0.000 0.747 23 L CB -0.532 41.537 42.059 0.017 0.000 0.896 23 L HN 0.151 nan 8.230 nan 0.000 0.432 24 I N -2.765 117.850 120.570 0.075 0.000 2.500 24 I HA -0.080 4.090 4.170 0.000 0.000 0.252 24 I C 1.519 177.704 176.117 0.114 0.000 1.142 24 I CA 0.319 61.672 61.300 0.088 0.000 1.451 24 I CB -0.464 37.583 38.000 0.077 0.000 1.093 24 I HN 0.079 nan 8.210 nan 0.000 0.430 25 R N 1.932 122.533 120.500 0.169 0.000 2.861 25 R HA 0.201 4.541 4.340 0.000 0.000 0.268 25 R C 0.885 177.274 176.300 0.148 0.000 1.027 25 R CA 0.958 57.157 56.100 0.165 0.000 1.163 25 R CB -0.094 30.356 30.300 0.249 0.000 1.060 25 R HN 0.513 nan 8.270 nan 0.000 0.483 26 G N 1.621 110.514 108.800 0.154 0.000 2.333 26 G HA2 -0.304 3.656 3.960 0.000 0.000 0.296 26 G HA3 -0.304 3.656 3.960 0.000 0.000 0.296 26 G C -0.218 174.812 174.900 0.218 0.000 1.059 26 G CA 1.051 46.283 45.100 0.221 0.000 1.050 26 G HN 0.526 nan 8.290 nan 0.000 0.508 27 K N -1.349 119.206 120.400 0.258 0.000 2.160 27 K HA 0.799 5.119 4.320 0.000 0.000 0.251 27 K C -0.044 176.686 176.600 0.217 0.000 0.760 27 K CA 0.134 56.539 56.287 0.196 0.000 0.613 27 K CB 0.685 33.254 32.500 0.116 0.000 1.455 27 K HN 0.708 nan 8.250 nan 0.000 0.378 28 S N -0.542 115.239 115.700 0.135 0.000 2.704 28 S HA 0.320 4.790 4.470 0.000 0.000 0.296 28 S C 0.540 175.175 174.600 0.058 0.000 1.138 28 S CA -0.322 57.944 58.200 0.110 0.000 0.875 28 S CB 1.033 64.305 63.200 0.119 0.000 1.151 28 S HN 0.587 nan 8.310 nan 0.000 0.500 29 L N 2.064 123.312 121.223 0.042 0.000 2.064 29 L HA -0.116 4.224 4.340 0.000 0.000 0.216 29 L C 2.002 178.890 176.870 0.030 0.000 1.077 29 L CA 2.266 57.124 54.840 0.029 0.000 0.766 29 L CB -0.939 41.135 42.059 0.025 0.000 0.890 29 L HN 0.774 nan 8.230 nan 0.000 0.435 30 E N 0.242 120.462 120.200 0.033 0.000 2.407 30 E HA -0.281 4.069 4.350 0.000 0.000 0.321 30 E C 1.762 178.375 176.600 0.022 0.000 0.845 30 E CA 1.545 57.959 56.400 0.024 0.000 1.789 30 E CB -0.682 29.035 29.700 0.029 0.000 0.811 30 E HN 0.621 nan 8.360 nan 0.000 0.585 31 E N 1.026 121.241 120.200 0.026 0.000 2.164 31 E HA -0.260 4.090 4.350 0.000 0.000 0.206 31 E C 1.832 178.452 176.600 0.034 0.000 1.032 31 E CA 1.919 58.334 56.400 0.026 0.000 0.832 31 E CB -0.711 29.011 29.700 0.036 0.000 0.742 31 E HN 0.430 nan 8.360 nan 0.000 0.460 32 A N 0.964 123.811 122.820 0.046 0.000 1.877 32 A HA -0.193 4.127 4.320 0.000 0.000 0.216 32 A C 2.211 179.824 177.584 0.048 0.000 1.186 32 A CA 1.650 53.719 52.037 0.052 0.000 0.620 32 A CB -0.348 18.684 19.000 0.054 0.000 0.822 32 A HN 0.043 nan 8.150 nan 0.000 0.443 33 R N 0.010 120.533 120.500 0.039 0.000 2.070 33 R HA -0.126 4.214 4.340 0.000 0.000 0.232 33 R C 2.018 178.340 176.300 0.036 0.000 1.138 33 R CA 1.906 58.029 56.100 0.038 0.000 0.936 33 R CB -1.049 29.266 30.300 0.025 0.000 0.839 33 R HN 0.760 nan 8.270 nan 0.000 0.429 34 N N 0.532 119.237 118.700 0.008 0.000 2.061 34 N HA -0.201 4.539 4.740 0.000 0.000 0.193 34 N C 2.009 177.538 175.510 0.032 0.000 1.030 34 N CA 1.328 54.363 53.050 -0.026 0.000 0.856 34 N CB -0.233 38.207 38.487 -0.078 0.000 1.023 34 N HN 0.229 nan 8.380 nan 0.000 0.424 35 I N 1.210 121.809 120.570 0.048 0.000 2.179 35 I HA -0.241 3.929 4.170 0.000 0.000 0.242 35 I C 2.201 178.380 176.117 0.103 0.000 1.088 35 I CA 0.892 62.241 61.300 0.082 0.000 1.357 35 I CB -0.154 37.884 38.000 0.063 0.000 1.051 35 I HN 0.186 nan 8.210 nan 0.000 0.409 36 L N 2.223 123.497 121.223 0.085 0.000 2.030 36 L HA -0.292 4.048 4.340 0.000 0.000 0.222 36 L C 2.815 179.745 176.870 0.101 0.000 1.082 36 L CA 2.959 57.852 54.840 0.088 0.000 0.785 36 L CB -1.215 40.891 42.059 0.079 0.000 0.895 36 L HN 0.517 nan 8.230 nan 0.000 0.439 37 R N -2.684 117.896 120.500 0.134 0.000 2.127 37 R HA -0.136 4.204 4.340 0.000 0.000 0.217 37 R C 1.742 178.176 176.300 0.223 0.000 1.074 37 R CA 0.939 57.139 56.100 0.167 0.000 0.991 37 R CB -0.716 29.711 30.300 0.212 0.000 0.895 37 R HN 0.228 nan 8.270 nan 0.000 0.450 38 Y N 2.106 122.402 120.300 -0.007 0.000 2.462 38 Y HA 0.234 4.784 4.550 0.000 0.000 0.293 38 Y C -0.084 175.811 175.900 -0.008 0.000 1.195 38 Y CA -0.099 57.995 58.100 -0.010 0.000 1.276 38 Y CB 0.473 38.930 38.460 -0.005 0.000 1.082 38 Y HN -0.007 nan 8.280 nan 0.000 0.514 39 T N 1.376 115.979 114.554 0.082 0.000 2.792 39 T HA 0.215 4.565 4.350 0.000 0.000 0.280 39 T C 0.166 174.864 174.700 -0.004 0.000 0.990 39 T CA -1.074 61.047 62.100 0.034 0.000 0.960 39 T CB 1.331 70.228 68.868 0.049 0.000 0.939 39 T HN 0.219 nan 8.240 nan 0.000 0.439 40 N N 2.556 121.238 118.700 -0.030 0.000 2.322 40 N HA 0.285 5.025 4.740 0.000 0.000 0.270 40 N C -0.813 174.694 175.510 -0.004 0.000 1.286 40 N CA -0.361 52.662 53.050 -0.044 0.000 0.948 40 N CB 0.272 38.724 38.487 -0.058 0.000 1.164 40 N HN 0.741 nan 8.380 nan 0.000 0.551 41 K N -2.175 118.227 120.400 0.004 0.000 6.438 41 K HA -0.149 4.171 4.320 0.000 0.000 0.670 41 K C -0.439 176.233 176.600 0.119 0.000 2.469 41 K CA -0.328 55.987 56.287 0.048 0.000 1.912 41 K CB -0.332 32.191 32.500 0.037 0.000 2.814 41 K HN 0.876 nan 8.250 nan 0.000 0.250 42 R N 0.953 121.562 120.500 0.182 0.000 3.011 42 R HA 0.026 4.366 4.340 0.000 0.000 0.283 42 R C 1.522 178.044 176.300 0.370 0.000 0.990 42 R CA 2.586 58.901 56.100 0.358 0.000 1.178 42 R CB -0.531 29.930 30.300 0.268 0.000 1.136 42 R HN 1.070 nan 8.270 nan 0.000 0.500 43 G N -0.357 108.816 108.800 0.621 0.000 2.353 43 G HA2 -0.409 3.551 3.960 0.000 0.000 0.258 43 G HA3 -0.409 3.551 3.960 0.000 0.000 0.258 43 G C 1.115 176.323 174.900 0.513 0.000 1.013 43 G CA 1.070 46.481 45.100 0.518 0.000 0.622 43 G HN 1.006 nan 8.290 nan 0.000 0.535 44 A N 0.843 123.923 122.820 0.434 0.000 1.862 44 A HA -0.037 4.283 4.320 0.000 0.000 0.214 44 A C 2.073 179.868 177.584 0.351 0.000 1.228 44 A CA 2.778 54.975 52.037 0.266 0.000 0.665 44 A CB -1.324 17.717 19.000 0.068 0.000 0.845 44 A HN 1.390 nan 8.150 nan 0.000 0.459 45 Y N -2.474 117.837 120.300 0.018 0.000 2.298 45 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 45 Y C 2.219 178.069 175.900 -0.083 0.000 1.164 45 Y CA 0.719 58.768 58.100 -0.086 0.000 1.229 45 Y CB -0.928 37.406 38.460 -0.211 0.000 0.977 45 Y HN 0.251 nan 8.280 nan 0.000 0.538 46 F N 1.438 121.483 119.950 0.158 0.000 2.051 46 F HA -0.227 4.300 4.527 0.000 0.000 0.296 46 F C 2.721 178.558 175.800 0.063 0.000 1.122 46 F CA 1.719 59.745 58.000 0.043 0.000 1.201 46 F CB -1.139 37.867 39.000 0.010 0.000 0.978 46 F HN -0.029 nan 8.300 nan 0.000 0.472 47 V N -0.766 119.327 119.914 0.299 0.000 2.282 47 V HA -0.294 3.826 4.120 0.000 0.000 0.249 47 V C 2.439 178.617 176.094 0.140 0.000 1.057 47 V CA 1.531 63.937 62.300 0.178 0.000 1.032 47 V CB -1.940 29.968 31.823 0.143 0.000 0.645 47 V HN 0.315 nan 8.190 nan 0.000 0.447 48 A N 0.936 123.842 122.820 0.143 0.000 1.870 48 A HA -0.296 4.024 4.320 0.000 0.000 0.219 48 A C 2.272 179.905 177.584 0.082 0.000 1.224 48 A CA 2.850 54.949 52.037 0.102 0.000 0.650 48 A CB -0.861 18.201 19.000 0.103 0.000 0.836 48 A HN 0.536 nan 8.150 nan 0.000 0.454 49 K N -0.487 119.960 120.400 0.078 0.000 2.059 49 K HA -0.164 4.156 4.320 0.000 0.000 0.212 49 K C 2.056 178.691 176.600 0.058 0.000 1.050 49 K CA 1.592 57.911 56.287 0.053 0.000 0.927 49 K CB -1.302 31.219 32.500 0.035 0.000 0.714 49 K HN 0.416 nan 8.250 nan 0.000 0.447 50 V N 1.737 121.700 119.914 0.081 0.000 2.282 50 V HA -0.274 3.846 4.120 0.000 0.000 0.249 50 V C 2.439 178.562 176.094 0.049 0.000 1.057 50 V CA 1.540 63.882 62.300 0.069 0.000 1.032 50 V CB -0.620 31.254 31.823 0.085 0.000 0.645 50 V HN 0.058 nan 8.190 nan 0.000 0.447 51 L N -0.217 121.037 121.223 0.052 0.000 1.963 51 L HA -0.212 4.128 4.340 0.000 0.000 0.220 51 L C 2.432 179.319 176.870 0.028 0.000 1.076 51 L CA 1.912 56.773 54.840 0.036 0.000 0.772 51 L CB -1.611 40.473 42.059 0.042 0.000 0.892 51 L HN 0.284 nan 8.230 nan 0.000 0.435 52 E N -0.197 120.023 120.200 0.032 0.000 2.103 52 E HA -0.284 4.066 4.350 0.000 0.000 0.229 52 E C 2.553 179.166 176.600 0.020 0.000 1.061 52 E CA 2.019 58.434 56.400 0.026 0.000 0.916 52 E CB -0.937 28.779 29.700 0.027 0.000 0.806 52 E HN 0.312 nan 8.360 nan 0.000 0.489 53 S N -0.913 114.799 115.700 0.021 0.000 2.387 53 S HA -0.238 4.232 4.470 0.000 0.000 0.230 53 S C 1.841 176.449 174.600 0.014 0.000 1.035 53 S CA 1.317 59.526 58.200 0.016 0.000 1.014 53 S CB -0.498 62.712 63.200 0.016 0.000 0.836 53 S HN 0.444 nan 8.310 nan 0.000 0.466 54 A N 1.416 124.244 122.820 0.013 0.000 1.884 54 A HA -0.088 4.232 4.320 0.000 0.000 0.219 54 A C 2.412 179.999 177.584 0.006 0.000 1.197 54 A CA 2.254 54.294 52.037 0.005 0.000 0.637 54 A CB -1.457 17.542 19.000 -0.002 0.000 0.827 54 A HN 0.662 nan 8.150 nan 0.000 0.450 55 A N -0.409 122.416 122.820 0.009 0.000 1.877 55 A HA 0.124 4.444 4.320 0.000 0.000 0.216 55 A C 2.577 180.172 177.584 0.018 0.000 1.186 55 A CA 2.542 54.586 52.037 0.013 0.000 0.620 55 A CB -1.296 17.712 19.000 0.013 0.000 0.822 55 A HN 1.324 nan 8.150 nan 0.000 0.443 56 A N 0.534 123.364 122.820 0.016 0.000 1.896 56 A HA -0.352 3.968 4.320 0.000 0.000 0.220 56 A C 1.900 179.497 177.584 0.022 0.000 1.206 56 A CA 2.234 54.281 52.037 0.017 0.000 0.647 56 A CB -1.290 17.718 19.000 0.013 0.000 0.828 56 A HN 0.775 nan 8.150 nan 0.000 0.455 57 N N 0.008 118.721 118.700 0.021 0.000 2.018 57 N HA -0.140 4.600 4.740 0.000 0.000 0.196 57 N C 2.041 177.583 175.510 0.053 0.000 1.043 57 N CA 1.203 54.270 53.050 0.029 0.000 0.856 57 N CB -0.411 38.086 38.487 0.016 0.000 1.042 57 N HN 0.558 nan 8.380 nan 0.000 0.423 58 A N 1.194 124.045 122.820 0.051 0.000 1.912 58 A HA -0.224 4.096 4.320 0.000 0.000 0.217 58 A C 2.248 179.870 177.584 0.064 0.000 1.309 58 A CA 2.359 54.439 52.037 0.072 0.000 0.726 58 A CB -1.181 17.845 19.000 0.043 0.000 0.840 58 A HN 0.162 nan 8.150 nan 0.000 0.473 59 V N 0.341 120.277 119.914 0.036 0.000 3.541 59 V HA -0.064 4.056 4.120 0.000 0.000 0.267 59 V C 2.031 178.136 176.094 0.019 0.000 1.213 59 V CA 1.693 64.005 62.300 0.020 0.000 1.149 59 V CB -1.135 30.695 31.823 0.012 0.000 0.822 59 V HN 0.743 nan 8.190 nan 0.000 0.462 60 N N 1.061 119.777 118.700 0.026 0.000 2.207 60 N HA -0.073 4.667 4.740 0.000 0.000 0.182 60 N C 1.311 176.838 175.510 0.028 0.000 1.020 60 N CA 1.342 54.405 53.050 0.022 0.000 0.858 60 N CB 0.126 38.625 38.487 0.020 0.000 0.991 60 N HN 0.339 nan 8.380 nan 0.000 0.427 61 N N -1.666 117.063 118.700 0.049 0.000 2.184 61 N HA 0.057 4.797 4.740 0.000 0.000 0.234 61 N C -0.783 174.804 175.510 0.128 0.000 1.282 61 N CA 0.137 53.225 53.050 0.064 0.000 0.877 61 N CB 0.698 39.216 38.487 0.052 0.000 1.184 61 N HN 0.339 nan 8.380 nan 0.000 0.510 62 H N -0.321 118.751 119.070 0.003 0.000 3.553 62 H HA 0.071 4.627 4.556 0.000 0.000 0.246 62 H C 0.213 175.545 175.328 0.008 0.000 1.259 62 H CA -0.214 55.837 56.048 0.005 0.000 1.055 62 H CB 0.056 29.821 29.762 0.004 0.000 2.978 62 H HN -0.058 nan 8.280 nan 0.000 0.648 63 D N 0.367 120.744 120.400 -0.038 0.000 2.569 63 D HA -0.389 4.251 4.640 0.000 0.000 0.191 63 D C 1.421 177.688 176.300 -0.056 0.000 1.042 63 D CA 1.739 55.716 54.000 -0.038 0.000 0.873 63 D CB -0.134 40.645 40.800 -0.035 0.000 0.946 63 D HN 0.449 nan 8.370 nan 0.000 0.467 64 M N -1.573 117.956 119.600 -0.118 0.000 7.319 64 M HA -0.230 4.250 4.480 0.000 0.000 0.183 64 M C -0.898 175.385 176.300 -0.029 0.000 0.480 64 M CA 0.610 55.858 55.300 -0.086 0.000 1.311 64 M CB -0.380 32.176 32.600 -0.074 0.000 0.421 64 M HN 0.133 nan 8.290 nan 0.000 0.190 65 L N 2.151 123.370 121.223 -0.007 0.000 3.160 65 L HA -0.074 4.266 4.340 0.000 0.000 0.258 65 L C 1.792 178.674 176.870 0.019 0.000 1.463 65 L CA 1.362 56.207 54.840 0.008 0.000 1.153 65 L CB -2.552 39.519 42.059 0.019 0.000 1.417 65 L HN 0.816 nan 8.230 nan 0.000 0.448 66 E N 1.968 122.175 120.200 0.010 0.000 2.336 66 E HA -0.375 3.975 4.350 0.000 0.000 0.247 66 E C 1.327 177.943 176.600 0.027 0.000 0.953 66 E CA 2.564 58.974 56.400 0.017 0.000 0.997 66 E CB -0.137 29.569 29.700 0.010 0.000 0.972 66 E HN 0.695 nan 8.360 nan 0.000 0.542 67 D N 0.544 120.957 120.400 0.022 0.000 2.332 67 D HA -0.238 4.402 4.640 0.000 0.000 0.209 67 D C 2.000 178.322 176.300 0.038 0.000 0.988 67 D CA 1.998 56.014 54.000 0.026 0.000 0.912 67 D CB -0.242 40.569 40.800 0.018 0.000 0.899 67 D HN 0.488 nan 8.370 nan 0.000 0.477 68 R N -0.662 119.866 120.500 0.046 0.000 2.290 68 R HA 0.114 4.454 4.340 0.000 0.000 0.197 68 R C 0.785 177.152 176.300 0.111 0.000 0.913 68 R CA -0.664 55.474 56.100 0.062 0.000 1.040 68 R CB -0.274 30.053 30.300 0.046 0.000 0.992 68 R HN -0.083 nan 8.270 nan 0.000 0.500 69 L N 2.818 124.105 121.223 0.106 0.000 2.605 69 L HA -0.081 4.259 4.340 0.000 0.000 0.296 69 L C -0.041 176.929 176.870 0.166 0.000 1.255 69 L CA 0.844 55.765 54.840 0.135 0.000 0.879 69 L CB -0.395 41.701 42.059 0.063 0.000 1.124 69 L HN 0.305 nan 8.230 nan 0.000 0.507 70 Y N 0.744 121.058 120.300 0.024 0.000 2.553 70 Y HA 0.615 5.165 4.550 0.000 0.000 0.347 70 Y C -0.383 175.534 175.900 0.027 0.000 1.019 70 Y CA -1.840 56.274 58.100 0.024 0.000 1.032 70 Y CB 1.241 39.712 38.460 0.019 0.000 1.284 70 Y HN 0.305 nan 8.280 nan 0.000 0.466 71 V N 4.214 123.860 119.914 -0.446 0.000 2.509 71 V HA 0.020 4.140 4.120 0.000 0.000 0.297 71 V C 0.252 175.864 176.094 -0.804 0.000 1.014 71 V CA 0.183 62.217 62.300 -0.444 0.000 1.127 71 V CB 0.339 32.097 31.823 -0.109 0.000 0.925 71 V HN 0.882 nan 8.190 nan 0.000 0.480 72 K N 6.606 126.601 120.400 -0.675 0.000 2.535 72 K HA 0.594 4.914 4.320 0.000 0.000 0.242 72 K C 0.175 176.696 176.600 -0.132 0.000 1.210 72 K CA 0.480 56.520 56.287 -0.413 0.000 1.178 72 K CB -0.388 31.950 32.500 -0.270 0.000 1.778 72 K HN 1.521 nan 8.250 nan 0.000 0.372 73 A N 0.690 123.462 122.820 -0.080 0.000 3.277 73 A HA 0.122 4.442 4.320 0.000 0.000 0.654 73 A C 0.044 177.554 177.584 -0.123 0.000 0.495 73 A CA 0.340 52.308 52.037 -0.115 0.000 0.233 73 A CB -1.530 17.414 19.000 -0.094 0.000 3.774 73 A HN 1.255 nan 8.150 nan 0.000 0.535 74 A N -0.915 121.783 122.820 -0.204 0.000 4.628 74 A HA 0.784 5.104 4.320 0.000 0.000 0.224 74 A C -0.055 177.486 177.584 -0.071 0.000 0.942 74 A CA 0.660 52.654 52.037 -0.073 0.000 0.596 74 A CB -0.497 18.535 19.000 0.054 0.000 1.882 74 A HN 2.791 nan 8.150 nan 0.000 0.941 75 Y N -3.932 116.373 120.300 0.008 0.000 2.459 75 Y HA 0.147 4.697 4.550 0.000 0.000 0.375 75 Y C -0.330 175.574 175.900 0.007 0.000 1.445 75 Y CA -0.325 57.779 58.100 0.008 0.000 1.036 75 Y CB -0.994 37.469 38.460 0.006 0.000 4.297 75 Y HN 1.218 nan 8.280 nan 0.000 0.191 76 V N 0.717 120.733 119.914 0.169 0.000 3.164 76 V HA 0.593 4.713 4.120 0.000 0.000 0.313 76 V C -1.493 174.630 176.094 0.049 0.000 1.188 76 V CA -0.102 62.245 62.300 0.079 0.000 1.058 76 V CB 1.910 33.746 31.823 0.022 0.000 1.110 76 V HN 0.655 nan 8.190 nan 0.000 0.453 77 D N 1.365 121.779 120.400 0.024 0.000 2.970 77 D HA 0.311 4.951 4.640 0.000 0.000 0.230 77 D C -1.202 175.036 176.300 -0.103 0.000 1.276 77 D CA -0.292 53.705 54.000 -0.004 0.000 0.910 77 D CB 2.496 43.325 40.800 0.050 0.000 1.590 77 D HN 0.571 nan 8.370 nan 0.000 0.551 78 E N 1.856 121.955 120.200 -0.168 0.000 2.222 78 E HA 0.671 5.021 4.350 0.000 0.000 0.272 78 E C -0.131 176.240 176.600 -0.382 0.000 0.982 78 E CA -0.541 55.667 56.400 -0.321 0.000 0.842 78 E CB 1.561 31.137 29.700 -0.207 0.000 1.144 78 E HN 0.506 nan 8.360 nan 0.000 0.397 79 G N 2.230 110.669 108.800 -0.602 0.000 3.122 79 G HA2 0.474 4.434 3.960 0.000 0.000 0.180 79 G HA3 0.474 4.434 3.960 0.000 0.000 0.180 79 G C -2.268 172.495 174.900 -0.228 0.000 1.279 79 G CA -1.131 43.759 45.100 -0.350 0.000 0.987 79 G HN 0.504 nan 8.290 nan 0.000 0.589 80 P HA 0.400 nan 4.420 nan 0.000 0.278 80 P C -0.521 176.694 177.300 -0.142 0.000 1.270 80 P CA 0.286 63.297 63.100 -0.147 0.000 0.800 80 P CB 0.487 32.087 31.700 -0.166 0.000 1.142 81 A N -0.110 122.646 122.820 -0.107 0.000 2.539 81 A HA 0.556 4.876 4.320 0.000 0.000 0.296 81 A C -1.446 176.099 177.584 -0.065 0.000 1.073 81 A CA -0.595 51.391 52.037 -0.085 0.000 0.700 81 A CB 1.044 20.000 19.000 -0.074 0.000 1.296 81 A HN 0.508 nan 8.150 nan 0.000 0.405 82 L N 1.424 122.616 121.223 -0.050 0.000 2.319 82 L HA 0.365 4.705 4.340 0.000 0.000 0.280 82 L C -0.189 176.663 176.870 -0.030 0.000 1.099 82 L CA 0.275 55.094 54.840 -0.034 0.000 0.828 82 L CB 0.348 42.394 42.059 -0.021 0.000 1.150 82 L HN 0.704 nan 8.230 nan 0.000 0.442 83 K N 6.683 127.068 120.400 -0.026 0.000 2.273 83 K HA 0.361 4.681 4.320 0.000 0.000 0.287 83 K C -0.407 176.184 176.600 -0.015 0.000 1.089 83 K CA -0.231 56.043 56.287 -0.022 0.000 0.909 83 K CB 0.988 33.475 32.500 -0.021 0.000 1.123 83 K HN 0.572 nan 8.250 nan 0.000 0.473 84 R N 0.982 121.473 120.500 -0.015 0.000 2.873 84 R HA 0.612 4.952 4.340 0.000 0.000 0.264 84 R C -0.726 175.568 176.300 -0.010 0.000 1.026 84 R CA -1.021 55.073 56.100 -0.010 0.000 1.002 84 R CB 1.899 32.193 30.300 -0.010 0.000 1.174 84 R HN 0.391 nan 8.270 nan 0.000 0.488 85 V N -1.106 118.804 119.914 -0.008 0.000 3.120 85 V HA 0.617 4.737 4.120 0.000 0.000 0.303 85 V C -1.114 174.977 176.094 -0.005 0.000 1.238 85 V CA -0.976 61.320 62.300 -0.007 0.000 1.008 85 V CB 1.812 33.631 31.823 -0.007 0.000 1.064 85 V HN 0.595 nan 8.190 nan 0.000 0.434 86 L N 1.657 122.877 121.223 -0.005 0.000 2.242 86 L HA 0.770 5.110 4.340 0.000 0.000 0.261 86 L C -2.416 174.452 176.870 -0.004 0.000 1.052 86 L CA -1.926 52.912 54.840 -0.004 0.000 0.972 86 L CB 2.911 44.968 42.059 -0.004 0.000 1.562 86 L HN 0.596 nan 8.230 nan 0.000 0.509 87 P HA 0.279 nan 4.420 nan 0.000 0.295 87 P C -1.096 176.203 177.300 -0.003 0.000 1.397 87 P CA -0.527 62.571 63.100 -0.003 0.000 0.903 87 P CB 1.384 33.083 31.700 -0.002 0.000 1.028 88 R N 3.480 123.978 120.500 -0.003 0.000 3.760 88 R HA 0.575 4.915 4.340 0.000 0.000 0.310 88 R C 0.062 176.360 176.300 -0.003 0.000 1.414 88 R CA -0.745 55.353 56.100 -0.003 0.000 1.410 88 R CB -1.358 28.940 30.300 -0.004 0.000 1.459 88 R HN 0.668 nan 8.270 nan 0.000 0.663 89 A N 1.075 123.893 122.820 -0.002 0.000 2.439 89 A HA -0.196 4.124 4.320 0.000 0.000 0.686 89 A C -0.113 177.470 177.584 -0.002 0.000 0.142 89 A CA 0.439 52.475 52.037 -0.002 0.000 0.040 89 A CB -0.170 18.829 19.000 -0.002 0.000 3.973 89 A HN 0.658 nan 8.150 nan 0.000 0.548 90 R N -0.219 120.280 120.500 -0.002 0.000 3.158 90 R HA -0.187 4.153 4.340 0.000 0.000 0.244 90 R C 1.875 178.173 176.300 -0.002 0.000 0.900 90 R CA 2.132 58.231 56.100 -0.002 0.000 0.618 90 R CB -2.471 27.828 30.300 -0.002 0.000 1.061 90 R HN 2.947 nan 8.270 nan 0.000 0.471 91 G N 0.260 109.059 108.800 -0.002 0.000 2.846 91 G HA2 -0.498 3.462 3.960 0.000 0.000 0.317 91 G HA3 -0.498 3.462 3.960 0.000 0.000 0.317 91 G C 0.089 174.988 174.900 -0.002 0.000 1.210 91 G CA 1.681 46.780 45.100 -0.002 0.000 0.972 91 G HN 0.963 nan 8.290 nan 0.000 0.567 92 R N -0.433 120.065 120.500 -0.003 0.000 1.150 92 R HA 0.114 4.454 4.340 0.000 0.000 0.414 92 R C -0.223 176.075 176.300 -0.004 0.000 1.364 92 R CA 1.456 57.554 56.100 -0.003 0.000 1.412 92 R CB -0.999 29.299 30.300 -0.003 0.000 3.826 92 R HN 2.345 nan 8.270 nan 0.000 0.481 93 A N 4.265 127.082 122.820 -0.004 0.000 2.394 93 A HA 0.319 4.639 4.320 0.000 0.000 0.333 93 A C -1.095 176.485 177.584 -0.006 0.000 1.397 93 A CA -0.327 51.707 52.037 -0.005 0.000 0.884 93 A CB 0.494 19.491 19.000 -0.005 0.000 1.147 93 A HN 0.588 nan 8.150 nan 0.000 0.505 94 D N 3.082 123.479 120.400 -0.006 0.000 2.313 94 D HA 0.444 5.084 4.640 0.000 0.000 0.239 94 D C -0.231 176.064 176.300 -0.008 0.000 1.142 94 D CA -0.200 53.795 54.000 -0.007 0.000 0.847 94 D CB 1.015 41.811 40.800 -0.006 0.000 1.082 94 D HN 0.216 nan 8.370 nan 0.000 0.480 95 I N 1.691 122.255 120.570 -0.010 0.000 2.488 95 I HA 0.461 4.631 4.170 0.000 0.000 0.299 95 I C 0.392 176.500 176.117 -0.014 0.000 0.984 95 I CA -1.037 60.256 61.300 -0.012 0.000 1.250 95 I CB 0.989 38.982 38.000 -0.013 0.000 1.389 95 I HN 0.325 nan 8.210 nan 0.000 0.488 96 I N 0.951 121.512 120.570 -0.016 0.000 3.004 96 I HA 0.664 4.834 4.170 0.000 0.000 0.305 96 I C -1.634 174.469 176.117 -0.023 0.000 1.312 96 I CA -1.267 60.022 61.300 -0.019 0.000 0.992 96 I CB 2.192 40.182 38.000 -0.017 0.000 1.282 96 I HN 0.554 nan 8.210 nan 0.000 0.449 97 K N 3.008 123.391 120.400 -0.029 0.000 2.616 97 K HA 0.387 4.707 4.320 0.000 0.000 0.241 97 K C -0.528 176.047 176.600 -0.041 0.000 0.961 97 K CA -0.676 55.589 56.287 -0.035 0.000 0.942 97 K CB 1.760 34.235 32.500 -0.041 0.000 1.153 97 K HN 0.393 nan 8.250 nan 0.000 0.452 98 K N 3.261 123.638 120.400 -0.038 0.000 2.436 98 K HA 0.064 4.384 4.320 0.000 0.000 0.282 98 K C -0.359 176.206 176.600 -0.058 0.000 1.044 98 K CA -0.014 56.248 56.287 -0.041 0.000 1.028 98 K CB 0.415 32.897 32.500 -0.030 0.000 0.919 98 K HN 0.516 nan 8.250 nan 0.000 0.474 99 R N 2.842 123.301 120.500 -0.070 0.000 2.351 99 R HA 0.015 4.355 4.340 0.000 0.000 0.318 99 R C 0.222 176.453 176.300 -0.114 0.000 1.055 99 R CA 0.029 56.072 56.100 -0.095 0.000 0.968 99 R CB 0.027 30.269 30.300 -0.095 0.000 0.974 99 R HN 0.604 nan 8.270 nan 0.000 0.439 100 T N -0.459 114.014 114.554 -0.135 0.000 2.780 100 T HA 0.358 4.708 4.350 0.000 0.000 0.294 100 T C 0.167 174.715 174.700 -0.253 0.000 0.949 100 T CA -0.650 61.371 62.100 -0.133 0.000 1.074 100 T CB 1.096 69.912 68.868 -0.086 0.000 0.910 100 T HN 0.303 nan 8.240 nan 0.000 0.501 101 S N 2.960 118.548 115.700 -0.186 0.000 2.509 101 S HA 0.516 4.986 4.470 0.000 0.000 0.297 101 S C -0.731 173.899 174.600 0.050 0.000 1.118 101 S CA -0.898 57.177 58.200 -0.208 0.000 1.074 101 S CB 0.567 63.655 63.200 -0.187 0.000 1.038 101 S HN 0.895 nan 8.310 nan 0.000 0.498 102 H N 1.283 120.338 119.070 -0.024 0.000 2.771 102 H HA 0.554 5.110 4.556 0.000 0.000 0.361 102 H C -0.612 174.722 175.328 0.010 0.000 1.108 102 H CA -1.221 54.835 56.048 0.013 0.000 1.201 102 H CB 1.576 31.359 29.762 0.035 0.000 1.681 102 H HN 0.499 nan 8.280 nan 0.000 0.534 103 I N 0.147 120.804 120.570 0.145 0.000 2.493 103 I HA 0.399 4.569 4.170 0.000 0.000 0.298 103 I C -0.312 175.859 176.117 0.089 0.000 0.998 103 I CA -0.621 60.736 61.300 0.095 0.000 1.137 103 I CB 1.782 39.831 38.000 0.082 0.000 1.310 103 I HN 0.606 nan 8.210 nan 0.000 0.445 104 T N 5.815 120.419 114.554 0.083 0.000 3.253 104 T HA 0.486 4.836 4.350 0.000 0.000 0.391 104 T C -1.121 173.619 174.700 0.065 0.000 1.527 104 T CA -0.330 61.809 62.100 0.066 0.000 1.268 104 T CB -0.445 68.459 68.868 0.061 0.000 1.126 104 T HN 0.577 nan 8.240 nan 0.000 0.620 105 V N 6.468 126.414 119.914 0.053 0.000 2.483 105 V HA 0.726 4.846 4.120 0.000 0.000 0.297 105 V C -0.871 175.224 176.094 0.002 0.000 1.027 105 V CA -0.899 61.426 62.300 0.043 0.000 0.855 105 V CB 1.562 33.425 31.823 0.066 0.000 0.995 105 V HN 0.797 nan 8.190 nan 0.000 0.424 106 I N 6.236 126.788 120.570 -0.030 0.000 2.530 106 I HA 0.609 4.779 4.170 0.000 0.000 0.297 106 I C -0.731 175.322 176.117 -0.107 0.000 1.011 106 I CA -0.502 60.765 61.300 -0.055 0.000 1.107 106 I CB 1.905 39.872 38.000 -0.054 0.000 1.285 106 I HN 0.660 nan 8.210 nan 0.000 0.436 107 L N 6.869 128.025 121.223 -0.112 0.000 2.322 107 L HA 0.906 5.246 4.340 0.000 0.000 0.279 107 L C -0.287 176.474 176.870 -0.181 0.000 1.036 107 L CA 0.048 54.778 54.840 -0.182 0.000 0.807 107 L CB 1.528 43.523 42.059 -0.106 0.000 1.226 107 L HN 0.617 nan 8.230 nan 0.000 0.433 108 G N 2.938 111.530 108.800 -0.348 0.000 2.478 108 G HA2 0.372 4.332 3.960 0.000 0.000 0.317 108 G HA3 0.372 4.332 3.960 0.000 0.000 0.317 108 G C 0.137 175.091 174.900 0.090 0.000 1.259 108 G CA -0.374 44.660 45.100 -0.110 0.000 0.933 108 G HN 0.705 nan 8.290 nan 0.000 0.478 109 E N 1.354 121.647 120.200 0.154 0.000 2.396 109 E HA -0.120 4.230 4.350 0.000 0.000 0.200 109 E C 1.435 178.146 176.600 0.184 0.000 1.023 109 E CA 0.409 56.901 56.400 0.153 0.000 0.857 109 E CB 0.085 29.863 29.700 0.130 0.000 0.775 109 E HN 0.589 nan 8.360 nan 0.000 0.525 110 K N 0.000 120.569 120.400 0.282 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.383 56.287 0.159 0.000 0.838 110 K CB 0.000 32.504 32.500 0.006 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543