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 1p34_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.600 176.600 0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 0.001 0.000 0.838 20 K CB 0.000 32.500 32.500 0.000 0.000 1.064 21 V N 2.689 122.603 119.914 0.000 0.000 4.255 21 V HA 0.362 4.482 4.120 0.000 0.000 0.186 21 V C 0.419 176.512 176.094 -0.001 0.000 1.068 21 V CA -0.557 61.743 62.300 -0.000 0.000 1.418 21 V CB 0.055 31.878 31.823 0.000 0.000 1.876 21 V HN 0.683 nan 8.190 nan 0.000 0.469 22 L N -0.884 120.338 121.223 -0.002 0.000 3.927 22 L HA 0.468 4.808 4.340 0.000 0.000 0.374 22 L C 0.070 176.938 176.870 -0.003 0.000 1.168 22 L CA 0.569 55.407 54.840 -0.003 0.000 1.318 22 L CB 0.383 42.440 42.059 -0.004 0.000 1.640 22 L HN 0.417 nan 8.230 nan 0.000 0.634 23 R N -0.183 120.317 120.500 -0.001 0.000 2.736 23 R HA 0.251 4.591 4.340 0.000 0.000 0.250 23 R C -1.299 175.002 176.300 0.002 0.000 1.098 23 R CA -0.526 55.574 56.100 -0.000 0.000 0.978 23 R CB 2.043 32.342 30.300 -0.001 0.000 1.263 23 R HN -0.103 nan 8.270 nan 0.000 0.460 24 D N 0.898 121.301 120.400 0.004 0.000 2.312 24 D HA 0.138 4.778 4.640 0.000 0.000 0.248 24 D C 0.205 176.510 176.300 0.008 0.000 1.086 24 D CA -0.181 53.823 54.000 0.006 0.000 0.948 24 D CB 1.145 41.950 40.800 0.008 0.000 1.162 24 D HN 0.403 nan 8.370 nan 0.000 0.446 25 N N 1.814 120.519 118.700 0.010 0.000 2.084 25 N HA -0.162 4.578 4.740 0.000 0.000 0.190 25 N C 1.594 177.113 175.510 0.015 0.000 1.030 25 N CA 0.665 53.722 53.050 0.011 0.000 0.849 25 N CB -0.243 38.251 38.487 0.012 0.000 1.012 25 N HN 0.482 nan 8.380 nan 0.000 0.423 26 I N 2.006 122.587 120.570 0.018 0.000 2.567 26 I HA -0.164 4.006 4.170 0.000 0.000 0.257 26 I C 1.514 177.645 176.117 0.022 0.000 1.184 26 I CA 1.201 62.514 61.300 0.023 0.000 1.451 26 I CB -0.256 37.759 38.000 0.025 0.000 1.089 26 I HN 0.024 nan 8.210 nan 0.000 0.441 27 Q N 0.062 119.871 119.800 0.016 0.000 2.482 27 Q HA 0.132 4.472 4.340 0.000 0.000 0.209 27 Q C 2.012 178.016 176.000 0.007 0.000 0.961 27 Q CA 0.839 56.649 55.803 0.012 0.000 0.945 27 Q CB -0.315 28.427 28.738 0.007 0.000 1.012 27 Q HN 0.611 nan 8.270 nan 0.000 0.515 28 G N 0.080 108.886 108.800 0.010 0.000 2.551 28 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 28 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 28 G C 0.735 175.640 174.900 0.009 0.000 1.137 28 G CA -0.167 44.937 45.100 0.007 0.000 0.798 28 G HN 0.164 nan 8.290 nan 0.000 0.536 29 I N 3.183 123.763 120.570 0.016 0.000 2.363 29 I HA 0.172 4.342 4.170 0.000 0.000 0.292 29 I C 0.913 177.043 176.117 0.022 0.000 1.075 29 I CA -0.359 60.954 61.300 0.022 0.000 1.333 29 I CB -0.285 37.734 38.000 0.031 0.000 1.415 29 I HN 0.013 nan 8.210 nan 0.000 0.502 30 T N 2.462 117.022 114.554 0.011 0.000 2.927 30 T HA 0.310 4.660 4.350 0.000 0.000 0.281 30 T C 1.174 175.863 174.700 -0.018 0.000 0.998 30 T CA -0.793 61.299 62.100 -0.013 0.000 1.019 30 T CB 2.141 70.990 68.868 -0.031 0.000 1.061 30 T HN 0.616 nan 8.240 nan 0.000 0.518 31 K N 1.034 121.357 120.400 -0.128 0.000 2.015 31 K HA -0.129 4.191 4.320 0.000 0.000 0.216 31 K C -0.874 175.679 176.600 -0.077 0.000 1.052 31 K CA 1.909 58.015 56.287 -0.301 0.000 0.937 31 K CB -1.357 30.747 32.500 -0.659 0.000 0.719 31 K HN 0.436 nan 8.250 nan 0.000 0.446 32 P HA -0.172 nan 4.420 nan 0.000 0.216 32 P C 0.837 178.150 177.300 0.023 0.000 1.150 32 P CA 2.037 65.128 63.100 -0.015 0.000 0.843 32 P CB -0.047 31.637 31.700 -0.027 0.000 0.787 33 A N -0.835 121.999 122.820 0.023 0.000 1.872 33 A HA -0.136 4.184 4.320 0.000 0.000 0.214 33 A C 2.199 179.815 177.584 0.054 0.000 1.187 33 A CA 1.260 53.315 52.037 0.031 0.000 0.614 33 A CB -1.548 17.465 19.000 0.022 0.000 0.826 33 A HN 0.085 nan 8.150 nan 0.000 0.442 34 I N -0.812 119.815 120.570 0.094 0.000 2.264 34 I HA -0.278 3.892 4.170 0.000 0.000 0.248 34 I C 2.716 178.905 176.117 0.120 0.000 1.111 34 I CA 1.690 63.063 61.300 0.122 0.000 1.382 34 I CB -0.299 37.843 38.000 0.236 0.000 1.060 34 I HN 0.388 nan 8.210 nan 0.000 0.418 35 R N 1.143 121.745 120.500 0.171 0.000 2.070 35 R HA -0.154 4.186 4.340 0.000 0.000 0.233 35 R C 2.518 178.855 176.300 0.062 0.000 1.137 35 R CA 1.428 57.609 56.100 0.136 0.000 0.945 35 R CB -0.132 30.255 30.300 0.144 0.000 0.845 35 R HN 0.227 nan 8.270 nan 0.000 0.430 36 R N 0.322 120.850 120.500 0.047 0.000 2.103 36 R HA -0.170 4.170 4.340 0.000 0.000 0.242 36 R C 2.415 178.724 176.300 0.015 0.000 1.142 36 R CA 1.794 57.909 56.100 0.025 0.000 0.960 36 R CB -0.516 29.795 30.300 0.019 0.000 0.858 36 R HN 0.281 nan 8.270 nan 0.000 0.439 37 L N 0.091 121.322 121.223 0.013 0.000 1.970 37 L HA -0.222 4.118 4.340 0.000 0.000 0.212 37 L C 2.766 179.629 176.870 -0.011 0.000 1.071 37 L CA 1.523 56.360 54.840 -0.005 0.000 0.751 37 L CB -0.767 41.285 42.059 -0.013 0.000 0.889 37 L HN 0.241 nan 8.230 nan 0.000 0.432 38 A N -0.228 122.586 122.820 -0.009 0.000 1.927 38 A HA -0.258 4.062 4.320 0.000 0.000 0.220 38 A C 2.378 179.955 177.584 -0.012 0.000 1.185 38 A CA 1.782 53.807 52.037 -0.020 0.000 0.639 38 A CB -0.552 18.433 19.000 -0.025 0.000 0.820 38 A HN 0.299 nan 8.150 nan 0.000 0.451 39 R N -0.802 119.698 120.500 -0.001 0.000 2.091 39 R HA -0.139 4.201 4.340 0.000 0.000 0.238 39 R C 2.316 178.613 176.300 -0.004 0.000 1.136 39 R CA 1.745 57.845 56.100 0.001 0.000 0.959 39 R CB -0.717 29.588 30.300 0.008 0.000 0.856 39 R HN 0.701 nan 8.270 nan 0.000 0.437 40 R N 0.070 120.567 120.500 -0.006 0.000 2.120 40 R HA -0.070 4.270 4.340 0.000 0.000 0.234 40 R C 1.806 178.098 176.300 -0.013 0.000 1.123 40 R CA 1.499 57.593 56.100 -0.008 0.000 0.975 40 R CB -0.359 29.935 30.300 -0.009 0.000 0.866 40 R HN 0.284 nan 8.270 nan 0.000 0.446 41 G N -1.262 107.527 108.800 -0.018 0.000 3.124 41 G HA2 0.153 4.113 3.960 0.000 0.000 0.212 41 G HA3 0.153 4.113 3.960 0.000 0.000 0.212 41 G C 0.718 175.607 174.900 -0.019 0.000 1.181 41 G CA 0.257 45.344 45.100 -0.022 0.000 0.803 41 G HN 0.514 nan 8.290 nan 0.000 0.529 42 G N -0.934 107.858 108.800 -0.014 0.000 2.153 42 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 42 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 42 G C 0.261 175.154 174.900 -0.013 0.000 0.994 42 G CA 0.168 45.261 45.100 -0.011 0.000 0.698 42 G HN 0.681 nan 8.290 nan 0.000 0.521 43 V N 0.491 120.396 119.914 -0.016 0.000 2.488 43 V HA 0.343 4.463 4.120 0.000 0.000 0.277 43 V C 1.525 177.612 176.094 -0.011 0.000 1.046 43 V CA 0.999 63.288 62.300 -0.018 0.000 0.986 43 V CB 1.544 33.350 31.823 -0.029 0.000 0.989 43 V HN 0.453 nan 8.190 nan 0.000 0.475 44 K N 4.257 124.652 120.400 -0.009 0.000 2.244 44 K HA 0.203 4.523 4.320 0.000 0.000 0.200 44 K C 0.976 177.576 176.600 0.000 0.000 1.052 44 K CA 0.260 56.545 56.287 -0.003 0.000 0.980 44 K CB 0.404 32.902 32.500 -0.003 0.000 0.838 44 K HN 0.583 nan 8.250 nan 0.000 0.481 45 R N 0.976 121.473 120.500 -0.006 0.000 2.532 45 R HA 0.406 4.746 4.340 0.000 0.000 0.297 45 R C -1.539 174.751 176.300 -0.016 0.000 0.984 45 R CA -0.463 55.636 56.100 -0.002 0.000 0.884 45 R CB 1.216 31.515 30.300 -0.001 0.000 1.182 45 R HN 0.052 nan 8.270 nan 0.000 0.442 46 I N 2.832 123.396 120.570 -0.010 0.000 2.406 46 I HA 0.227 4.397 4.170 0.000 0.000 0.290 46 I C 0.197 176.290 176.117 -0.040 0.000 0.999 46 I CA -0.774 60.493 61.300 -0.055 0.000 1.124 46 I CB 2.037 39.984 38.000 -0.088 0.000 1.289 46 I HN 0.578 nan 8.210 nan 0.000 0.441 47 S N 4.119 119.775 115.700 -0.073 0.000 2.564 47 S HA 0.212 4.682 4.470 0.000 0.000 0.278 47 S C 1.442 176.021 174.600 -0.035 0.000 1.333 47 S CA 0.069 58.247 58.200 -0.037 0.000 1.048 47 S CB 1.435 64.610 63.200 -0.042 0.000 0.900 47 S HN 0.860 nan 8.310 nan 0.000 0.505 48 G N 3.393 112.232 108.800 0.066 0.000 2.505 48 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 48 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 48 G C 1.215 176.201 174.900 0.142 0.000 1.145 48 G CA 1.102 46.305 45.100 0.172 0.000 0.761 48 G HN 0.767 nan 8.290 nan 0.000 0.571 49 L N 0.514 121.761 121.223 0.040 0.000 2.362 49 L HA -0.000 4.340 4.340 0.000 0.000 0.219 49 L C 2.604 179.452 176.870 -0.036 0.000 1.134 49 L CA -0.115 54.738 54.840 0.021 0.000 0.807 49 L CB -0.306 41.756 42.059 0.005 0.000 0.927 49 L HN 0.124 nan 8.230 nan 0.000 0.447 50 I N -0.601 119.876 120.570 -0.154 0.000 2.264 50 I HA -0.307 3.863 4.170 0.000 0.000 0.248 50 I C 2.483 178.435 176.117 -0.275 0.000 1.111 50 I CA 1.793 62.937 61.300 -0.260 0.000 1.382 50 I CB -0.887 36.867 38.000 -0.409 0.000 1.060 50 I HN 0.231 nan 8.210 nan 0.000 0.418 51 Y N 1.170 121.468 120.300 -0.004 0.000 2.114 51 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 51 Y C 2.623 178.521 175.900 -0.002 0.000 1.143 51 Y CA 1.195 59.292 58.100 -0.004 0.000 1.135 51 Y CB -0.698 37.760 38.460 -0.003 0.000 0.980 51 Y HN 0.125 nan 8.280 nan 0.000 0.499 52 E N 0.125 120.412 120.200 0.145 0.000 2.268 52 E HA -0.188 4.162 4.350 0.000 0.000 0.195 52 E C 2.016 178.641 176.600 0.041 0.000 0.995 52 E CA 0.967 57.417 56.400 0.082 0.000 0.836 52 E CB -0.076 29.662 29.700 0.064 0.000 0.763 52 E HN 0.509 nan 8.360 nan 0.000 0.491 53 E N 0.013 120.221 120.200 0.014 0.000 2.107 53 E HA -0.081 4.269 4.350 0.000 0.000 0.191 53 E C 1.827 178.422 176.600 -0.008 0.000 0.982 53 E CA 1.472 57.868 56.400 -0.006 0.000 0.809 53 E CB -0.069 29.612 29.700 -0.033 0.000 0.756 53 E HN 0.051 nan 8.360 nan 0.000 0.459 54 T N 0.348 114.892 114.554 -0.016 0.000 2.777 54 T HA -0.081 4.269 4.350 0.000 0.000 0.266 54 T C 1.745 176.452 174.700 0.013 0.000 1.040 54 T CA 1.261 63.353 62.100 -0.014 0.000 1.141 54 T CB -0.181 68.675 68.868 -0.020 0.000 0.868 54 T HN 0.173 nan 8.240 nan 0.000 0.444 55 R N 0.576 121.096 120.500 0.034 0.000 2.096 55 R HA -0.025 4.315 4.340 0.000 0.000 0.235 55 R C 2.855 179.176 176.300 0.036 0.000 1.127 55 R CA 1.240 57.363 56.100 0.039 0.000 0.968 55 R CB -0.673 29.655 30.300 0.047 0.000 0.861 55 R HN 0.430 nan 8.270 nan 0.000 0.440 56 G N 0.573 109.391 108.800 0.031 0.000 2.421 56 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 56 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 56 G C 1.470 176.393 174.900 0.039 0.000 1.171 56 G CA 0.649 45.768 45.100 0.031 0.000 0.775 56 G HN 0.125 nan 8.290 nan 0.000 0.543 57 V N 0.719 120.652 119.914 0.032 0.000 2.343 57 V HA -0.133 3.987 4.120 0.000 0.000 0.247 57 V C 2.692 178.832 176.094 0.075 0.000 1.051 57 V CA 1.647 63.973 62.300 0.044 0.000 1.036 57 V CB -0.384 31.448 31.823 0.014 0.000 0.654 57 V HN 0.355 nan 8.190 nan 0.000 0.451 58 L N 0.404 121.658 121.223 0.052 0.000 2.046 58 L HA -0.156 4.184 4.340 0.000 0.000 0.208 58 L C 2.382 179.329 176.870 0.128 0.000 1.077 58 L CA 2.165 57.050 54.840 0.075 0.000 0.747 58 L CB -0.884 41.196 42.059 0.035 0.000 0.896 58 L HN 0.256 nan 8.230 nan 0.000 0.432 59 K N -0.898 119.553 120.400 0.085 0.000 2.009 59 K HA -0.162 4.158 4.320 0.000 0.000 0.210 59 K C 1.931 178.580 176.600 0.083 0.000 1.049 59 K CA 2.127 58.458 56.287 0.074 0.000 0.929 59 K CB -0.251 32.278 32.500 0.048 0.000 0.714 59 K HN 0.280 nan 8.250 nan 0.000 0.440 60 V N 1.201 121.164 119.914 0.082 0.000 2.324 60 V HA -0.260 3.860 4.120 0.000 0.000 0.250 60 V C 2.097 178.246 176.094 0.091 0.000 1.060 60 V CA 2.087 64.429 62.300 0.070 0.000 1.042 60 V CB -0.611 31.252 31.823 0.067 0.000 0.650 60 V HN 0.359 nan 8.190 nan 0.000 0.450 61 F N 0.041 119.991 119.950 -0.000 0.000 2.134 61 F HA -0.153 4.374 4.527 0.000 0.000 0.299 61 F C 2.039 177.839 175.800 -0.000 0.000 1.097 61 F CA 1.672 59.672 58.000 -0.000 0.000 1.264 61 F CB -0.103 38.895 39.000 -0.002 0.000 1.001 61 F HN 0.025 nan 8.300 nan 0.000 0.479 62 L N -0.100 121.214 121.223 0.151 0.000 2.109 62 L HA -0.147 4.193 4.340 0.000 0.000 0.207 62 L C 2.309 179.151 176.870 -0.047 0.000 1.086 62 L CA 1.291 56.158 54.840 0.044 0.000 0.760 62 L CB -0.727 41.399 42.059 0.111 0.000 0.910 62 L HN 0.166 nan 8.230 nan 0.000 0.437 63 E N 0.151 120.337 120.200 -0.024 0.000 2.058 63 E HA -0.211 4.139 4.350 0.000 0.000 0.194 63 E C 1.873 178.427 176.600 -0.076 0.000 0.997 63 E CA 1.153 57.532 56.400 -0.035 0.000 0.801 63 E CB -0.157 29.534 29.700 -0.015 0.000 0.746 63 E HN 0.464 nan 8.360 nan 0.000 0.450 64 N N 0.502 119.131 118.700 -0.118 0.000 2.120 64 N HA -0.121 4.619 4.740 0.000 0.000 0.188 64 N C 1.971 177.374 175.510 -0.179 0.000 1.024 64 N CA 1.007 53.969 53.050 -0.148 0.000 0.852 64 N CB -0.133 38.249 38.487 -0.176 0.000 1.003 64 N HN 0.032 nan 8.380 nan 0.000 0.424 65 V N 1.563 121.318 119.914 -0.265 0.000 2.346 65 V HA -0.059 4.061 4.120 0.000 0.000 0.244 65 V C 2.320 178.356 176.094 -0.096 0.000 1.037 65 V CA 0.871 63.040 62.300 -0.218 0.000 1.029 65 V CB -0.285 31.343 31.823 -0.326 0.000 0.663 65 V HN 0.172 nan 8.190 nan 0.000 0.454 66 I N 0.102 120.626 120.570 -0.078 0.000 2.226 66 I HA -0.264 3.906 4.170 0.000 0.000 0.245 66 I C 2.768 178.872 176.117 -0.022 0.000 1.100 66 I CA 1.761 63.041 61.300 -0.032 0.000 1.374 66 I CB -0.452 37.535 38.000 -0.021 0.000 1.057 66 I HN 0.264 nan 8.210 nan 0.000 0.413 67 R N 1.101 121.578 120.500 -0.039 0.000 2.083 67 R HA -0.230 4.110 4.340 0.000 0.000 0.237 67 R C 1.834 178.106 176.300 -0.048 0.000 1.137 67 R CA 2.332 58.408 56.100 -0.040 0.000 0.951 67 R CB -0.239 30.031 30.300 -0.049 0.000 0.851 67 R HN 0.258 nan 8.270 nan 0.000 0.434 68 D N 0.123 120.493 120.400 -0.051 0.000 2.117 68 D HA -0.085 4.555 4.640 0.000 0.000 0.198 68 D C 1.779 178.088 176.300 0.015 0.000 0.982 68 D CA 1.591 55.550 54.000 -0.070 0.000 0.828 68 D CB -0.288 40.497 40.800 -0.026 0.000 0.967 68 D HN 0.408 nan 8.370 nan 0.000 0.464 69 A N 0.335 123.226 122.820 0.119 0.000 1.883 69 A HA -0.160 4.160 4.320 0.000 0.000 0.217 69 A C 2.478 180.161 177.584 0.166 0.000 1.186 69 A CA 1.394 53.560 52.037 0.216 0.000 0.624 69 A CB -0.829 18.231 19.000 0.099 0.000 0.822 69 A HN 0.161 nan 8.150 nan 0.000 0.444 70 V N -0.438 119.518 119.914 0.070 0.000 2.427 70 V HA -0.195 3.925 4.120 0.000 0.000 0.248 70 V C 2.671 178.790 176.094 0.042 0.000 1.051 70 V CA 2.346 64.677 62.300 0.052 0.000 1.048 70 V CB -1.055 30.780 31.823 0.020 0.000 0.666 70 V HN 0.603 nan 8.190 nan 0.000 0.456 71 T N -1.008 113.535 114.554 -0.019 0.000 2.881 71 T HA -0.174 4.176 4.350 0.000 0.000 0.270 71 T C 1.699 176.373 174.700 -0.043 0.000 1.068 71 T CA 1.477 63.532 62.100 -0.075 0.000 1.131 71 T CB -0.291 68.461 68.868 -0.193 0.000 0.871 71 T HN 0.483 nan 8.240 nan 0.000 0.479 72 Y N 1.551 121.887 120.300 0.060 0.000 2.286 72 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 72 Y C 2.891 178.857 175.900 0.111 0.000 1.124 72 Y CA 0.623 58.777 58.100 0.090 0.000 1.178 72 Y CB -0.960 37.564 38.460 0.107 0.000 1.010 72 Y HN 0.172 nan 8.280 nan 0.000 0.536 73 T N -0.328 114.361 114.554 0.226 0.000 2.708 73 T HA -0.185 4.165 4.350 0.000 0.000 0.266 73 T C 1.699 176.467 174.700 0.113 0.000 1.037 73 T CA 1.742 63.929 62.100 0.144 0.000 1.146 73 T CB -0.233 68.690 68.868 0.092 0.000 0.865 73 T HN 0.386 nan 8.240 nan 0.000 0.435 74 E N 0.053 120.309 120.200 0.092 0.000 2.077 74 E HA -0.177 4.173 4.350 0.000 0.000 0.193 74 E C 2.104 178.742 176.600 0.064 0.000 0.989 74 E CA 1.043 57.478 56.400 0.058 0.000 0.800 74 E CB -0.217 29.505 29.700 0.036 0.000 0.746 74 E HN 0.597 nan 8.360 nan 0.000 0.452 75 H N 0.066 119.160 119.070 0.041 0.000 2.489 75 H HA -0.035 4.521 4.556 0.000 0.000 0.295 75 H C 1.296 176.657 175.328 0.054 0.000 1.082 75 H CA 1.414 57.487 56.048 0.042 0.000 1.295 75 H CB 0.149 29.943 29.762 0.054 0.000 1.380 75 H HN 0.116 nan 8.280 nan 0.000 0.548 76 A N 0.053 122.933 122.820 0.100 0.000 2.415 76 A HA 0.186 4.506 4.320 0.000 0.000 0.248 76 A C 0.515 178.107 177.584 0.013 0.000 1.299 76 A CA 0.039 52.116 52.037 0.066 0.000 0.899 76 A CB -0.179 18.901 19.000 0.133 0.000 0.997 76 A HN 0.493 nan 8.150 nan 0.000 0.506 77 K N -0.330 120.060 120.400 -0.016 0.000 3.077 77 K HA -0.210 4.110 4.320 0.000 0.000 0.264 77 K C 0.076 176.680 176.600 0.007 0.000 1.008 77 K CA 0.951 57.228 56.287 -0.016 0.000 0.740 77 K CB -1.308 31.172 32.500 -0.034 0.000 1.273 77 K HN 0.652 nan 8.250 nan 0.000 0.477 78 R N 0.143 120.658 120.500 0.025 0.000 2.810 78 R HA 0.388 4.728 4.340 0.000 0.000 0.245 78 R C 0.713 177.028 176.300 0.025 0.000 1.168 78 R CA -0.841 55.276 56.100 0.028 0.000 1.096 78 R CB 0.728 31.052 30.300 0.040 0.000 1.259 78 R HN 0.030 nan 8.270 nan 0.000 0.518 79 K N -0.042 120.371 120.400 0.022 0.000 2.483 79 K HA 0.190 4.510 4.320 0.000 0.000 0.206 79 K C -0.700 175.912 176.600 0.020 0.000 1.086 79 K CA 0.169 56.468 56.287 0.019 0.000 1.052 79 K CB 1.698 34.205 32.500 0.013 0.000 0.904 79 K HN 0.416 nan 8.250 nan 0.000 0.557 80 T N 1.378 115.947 114.554 0.024 0.000 2.812 80 T HA 0.269 4.619 4.350 0.000 0.000 0.282 80 T C -0.285 174.431 174.700 0.028 0.000 0.990 80 T CA -0.493 61.620 62.100 0.022 0.000 0.960 80 T CB 2.462 71.341 68.868 0.019 0.000 0.948 80 T HN -0.238 nan 8.240 nan 0.000 0.438 81 V N 4.688 124.616 119.914 0.024 0.000 2.488 81 V HA 0.396 4.516 4.120 0.000 0.000 0.277 81 V C 1.051 177.151 176.094 0.011 0.000 1.046 81 V CA -0.445 61.870 62.300 0.026 0.000 0.986 81 V CB 0.754 32.588 31.823 0.019 0.000 0.989 81 V HN 1.089 nan 8.190 nan 0.000 0.475 82 T N 2.137 116.696 114.554 0.008 0.000 2.943 82 T HA 0.624 4.974 4.350 0.000 0.000 0.284 82 T C 1.240 175.908 174.700 -0.053 0.000 1.015 82 T CA -0.081 62.011 62.100 -0.014 0.000 1.042 82 T CB 1.891 70.754 68.868 -0.008 0.000 1.055 82 T HN 0.688 nan 8.240 nan 0.000 0.500 83 A N 1.892 124.676 122.820 -0.060 0.000 1.948 83 A HA -0.079 4.241 4.320 0.000 0.000 0.220 83 A C 2.292 179.772 177.584 -0.172 0.000 1.177 83 A CA 1.527 53.505 52.037 -0.099 0.000 0.636 83 A CB -0.924 18.069 19.000 -0.012 0.000 0.815 83 A HN 0.765 nan 8.150 nan 0.000 0.449 84 M N 0.108 119.584 119.600 -0.206 0.000 2.117 84 M HA -0.118 4.362 4.480 0.000 0.000 0.262 84 M C 1.462 177.467 176.300 -0.492 0.000 1.065 84 M CA 1.318 56.340 55.300 -0.464 0.000 1.114 84 M CB -1.483 30.890 32.600 -0.378 0.000 1.361 84 M HN 0.396 nan 8.290 nan 0.000 0.408 85 D N -0.178 120.117 120.400 -0.174 0.000 2.123 85 D HA -0.112 4.528 4.640 0.000 0.000 0.196 85 D C 2.237 178.521 176.300 -0.027 0.000 0.992 85 D CA 1.147 55.128 54.000 -0.031 0.000 0.833 85 D CB -0.146 40.709 40.800 0.091 0.000 0.954 85 D HN 0.190 nan 8.370 nan 0.000 0.455 86 V N 0.860 120.725 119.914 -0.081 0.000 2.283 86 V HA -0.184 3.937 4.120 0.000 0.000 0.243 86 V C 2.750 178.791 176.094 -0.088 0.000 1.039 86 V CA 0.888 63.146 62.300 -0.070 0.000 1.016 86 V CB -0.484 31.264 31.823 -0.124 0.000 0.650 86 V HN 0.026 nan 8.190 nan 0.000 0.449 87 V N -0.683 119.127 119.914 -0.174 0.000 2.324 87 V HA -0.314 3.806 4.120 0.000 0.000 0.250 87 V C 2.287 178.330 176.094 -0.085 0.000 1.060 87 V CA 2.242 64.451 62.300 -0.151 0.000 1.042 87 V CB -0.822 30.858 31.823 -0.238 0.000 0.650 87 V HN 0.541 nan 8.190 nan 0.000 0.450 88 Y N 0.295 120.521 120.300 -0.125 0.000 2.263 88 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 88 Y C 2.467 178.361 175.900 -0.010 0.000 1.130 88 Y CA 0.565 58.547 58.100 -0.198 0.000 1.179 88 Y CB -1.285 36.785 38.460 -0.651 0.000 0.998 88 Y HN 0.194 nan 8.280 nan 0.000 0.532 89 A N 0.178 123.136 122.820 0.229 0.000 1.873 89 A HA -0.132 4.188 4.320 0.000 0.000 0.215 89 A C 2.325 179.973 177.584 0.106 0.000 1.186 89 A CA 1.403 53.589 52.037 0.247 0.000 0.616 89 A CB -1.141 17.962 19.000 0.172 0.000 0.823 89 A HN 0.426 nan 8.150 nan 0.000 0.442 90 L N -0.546 120.710 121.223 0.054 0.000 2.013 90 L HA -0.270 4.070 4.340 0.000 0.000 0.212 90 L C 2.663 179.570 176.870 0.061 0.000 1.073 90 L CA 2.169 57.029 54.840 0.032 0.000 0.753 90 L CB -0.418 41.661 42.059 0.033 0.000 0.890 90 L HN 0.513 nan 8.230 nan 0.000 0.432 91 K N 0.118 120.574 120.400 0.094 0.000 2.057 91 K HA -0.185 4.135 4.320 0.000 0.000 0.207 91 K C 2.272 178.923 176.600 0.085 0.000 1.049 91 K CA 1.243 57.590 56.287 0.100 0.000 0.931 91 K CB 0.004 32.585 32.500 0.136 0.000 0.714 91 K HN 0.167 nan 8.250 nan 0.000 0.440 92 R N 0.108 120.670 120.500 0.102 0.000 2.073 92 R HA -0.089 4.251 4.340 0.000 0.000 0.234 92 R C 1.953 178.278 176.300 0.042 0.000 1.134 92 R CA 1.367 57.514 56.100 0.079 0.000 0.952 92 R CB -0.183 30.176 30.300 0.099 0.000 0.850 92 R HN 0.331 nan 8.270 nan 0.000 0.433 93 Q N -0.054 119.761 119.800 0.026 0.000 2.491 93 Q HA 0.041 4.381 4.340 0.000 0.000 0.214 93 Q C 0.706 176.718 176.000 0.019 0.000 0.970 93 Q CA 0.807 56.608 55.803 -0.003 0.000 0.960 93 Q CB 0.424 29.126 28.738 -0.060 0.000 0.996 93 Q HN 0.592 nan 8.270 nan 0.000 0.524 94 G N 2.175 110.996 108.800 0.034 0.000 2.273 94 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 94 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 94 G C 0.217 175.146 174.900 0.048 0.000 1.047 94 G CA 0.059 45.182 45.100 0.039 0.000 0.869 94 G HN 0.205 nan 8.290 nan 0.000 0.502 95 R N 0.294 120.828 120.500 0.057 0.000 2.776 95 R HA 0.186 4.526 4.340 0.000 0.000 0.391 95 R C 0.527 176.864 176.300 0.062 0.000 1.116 95 R CA -0.123 56.023 56.100 0.077 0.000 1.056 95 R CB -0.268 30.116 30.300 0.141 0.000 1.369 95 R HN 0.291 nan 8.270 nan 0.000 0.590 96 T N 2.126 116.706 114.554 0.043 0.000 2.777 96 T HA -0.077 4.273 4.350 0.000 0.000 0.273 96 T C 0.177 174.891 174.700 0.023 0.000 1.016 96 T CA 0.740 62.869 62.100 0.049 0.000 1.156 96 T CB 0.161 69.049 68.868 0.034 0.000 1.019 96 T HN 0.125 nan 8.240 nan 0.000 0.503 97 L N 5.293 126.578 121.223 0.103 0.000 2.362 97 L HA 0.567 4.907 4.340 0.000 0.000 0.275 97 L C -1.348 175.721 176.870 0.332 0.000 0.998 97 L CA -0.788 54.141 54.840 0.148 0.000 0.820 97 L CB 1.073 43.223 42.059 0.152 0.000 1.270 97 L HN 0.436 nan 8.230 nan 0.000 0.415 98 Y N 3.490 123.863 120.300 0.122 0.000 2.387 98 Y HA 0.666 5.216 4.550 0.000 0.000 0.330 98 Y C 1.235 177.177 175.900 0.071 0.000 1.133 98 Y CA -0.901 57.246 58.100 0.079 0.000 1.152 98 Y CB 1.868 40.349 38.460 0.034 0.000 1.215 98 Y HN 0.764 nan 8.280 nan 0.000 0.466 99 G N 0.931 109.793 108.800 0.102 0.000 2.316 99 G HA2 -0.237 3.723 3.960 0.000 0.000 0.203 99 G HA3 -0.237 3.723 3.960 0.000 0.000 0.203 99 G C 0.047 174.669 174.900 -0.463 0.000 0.999 99 G CA -0.231 44.724 45.100 -0.241 0.000 0.649 99 G HN 0.443 nan 8.290 nan 0.000 0.489 100 F N 1.598 121.548 119.950 0.001 0.000 2.791 100 F HA 0.588 5.115 4.527 0.000 0.000 0.316 100 F C 1.087 176.846 175.800 -0.069 0.000 1.134 100 F CA -0.098 57.883 58.000 -0.031 0.000 1.222 100 F CB 1.461 40.443 39.000 -0.030 0.000 1.034 100 F HN 0.958 nan 8.300 nan 0.000 0.516 101 G N 0.024 108.857 108.800 0.056 0.000 3.326 101 G HA2 0.443 4.403 3.960 0.000 0.000 0.681 101 G HA3 0.443 4.403 3.960 0.000 0.000 0.681 101 G C -0.518 174.380 174.900 -0.003 0.000 1.255 101 G CA -0.529 44.563 45.100 -0.013 0.000 0.976 101 G HN 0.849 nan 8.290 nan 0.000 0.563 102 G N 0.000 108.783 108.800 -0.029 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.109 45.100 0.015 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925