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 3o62_1_F DATA FIRST_RESID 18 DATA SEQUENCE HRKVLRDNIQ GITKPAIRRL ARRGGVKRIS GLIYEETRGV LKVFLENVIR DATA SEQUENCE DAVTYTEHAK RKTVTAMDVV YALKRQGRTL YGFG 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.329 175.328 0.002 0.000 0.993 18 H CA 0.000 56.049 56.048 0.002 0.000 1.023 18 H CB 0.000 29.763 29.762 0.002 0.000 1.292 19 R N 1.252 121.853 120.500 0.168 0.000 1.113 19 R HA -0.135 4.205 4.340 -0.000 0.000 0.421 19 R C -1.437 174.893 176.300 0.050 0.000 1.359 19 R CA 0.521 56.669 56.100 0.081 0.000 1.299 19 R CB 0.025 30.362 30.300 0.062 0.000 3.643 19 R HN 0.612 nan 8.270 nan 0.000 0.496 20 K N 2.325 122.747 120.400 0.036 0.000 2.480 20 K HA 0.526 4.846 4.320 -0.000 0.000 0.258 20 K C -0.481 176.131 176.600 0.019 0.000 0.990 20 K CA -0.194 56.107 56.287 0.024 0.000 0.857 20 K CB 2.060 34.573 32.500 0.022 0.000 1.384 20 K HN 0.384 nan 8.250 nan 0.000 0.446 21 V N -0.531 119.391 119.914 0.014 0.000 3.211 21 V HA 0.666 4.786 4.120 -0.000 0.000 0.319 21 V C -0.553 175.547 176.094 0.010 0.000 1.096 21 V CA -0.848 61.459 62.300 0.012 0.000 1.029 21 V CB 1.250 33.079 31.823 0.010 0.000 1.137 21 V HN 0.602 nan 8.190 nan 0.000 0.453 22 L N 2.668 123.897 121.223 0.009 0.000 2.349 22 L HA 0.732 5.072 4.340 -0.000 0.000 0.278 22 L C -0.239 176.636 176.870 0.009 0.000 0.996 22 L CA -0.642 54.204 54.840 0.009 0.000 0.825 22 L CB 1.724 43.788 42.059 0.009 0.000 1.243 22 L HN 0.890 nan 8.230 nan 0.000 0.412 23 R N 1.411 121.916 120.500 0.008 0.000 2.539 23 R HA 0.482 4.821 4.340 -0.000 0.000 0.295 23 R C -1.223 175.082 176.300 0.008 0.000 1.138 23 R CA -0.880 55.224 56.100 0.008 0.000 0.936 23 R CB 1.176 31.480 30.300 0.007 0.000 1.182 23 R HN 0.433 nan 8.270 nan 0.000 0.459 24 D N 1.846 122.252 120.400 0.009 0.000 2.723 24 D HA -0.147 4.493 4.640 -0.000 0.000 0.236 24 D C 0.048 176.354 176.300 0.010 0.000 1.138 24 D CA 0.782 54.788 54.000 0.010 0.000 0.676 24 D CB -0.638 40.167 40.800 0.008 0.000 1.069 24 D HN 0.678 nan 8.370 nan 0.000 0.430 25 N N -0.048 118.659 118.700 0.011 0.000 2.453 25 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 25 N C 1.800 177.318 175.510 0.013 0.000 1.041 25 N CA 0.031 53.087 53.050 0.011 0.000 0.900 25 N CB 0.126 38.620 38.487 0.011 0.000 0.961 25 N HN 0.388 nan 8.380 nan 0.000 0.443 26 I N 1.476 122.055 120.570 0.016 0.000 2.493 26 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 26 I C 1.520 177.648 176.117 0.019 0.000 1.160 26 I CA 1.186 62.498 61.300 0.020 0.000 1.445 26 I CB -0.343 37.672 38.000 0.024 0.000 1.086 26 I HN 0.091 nan 8.210 nan 0.000 0.433 27 Q N -0.299 119.510 119.800 0.014 0.000 2.432 27 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 27 Q C 1.999 178.000 176.000 0.002 0.000 0.945 27 Q CA 0.797 56.606 55.803 0.009 0.000 0.924 27 Q CB -0.261 28.481 28.738 0.006 0.000 1.016 27 Q HN 0.514 nan 8.270 nan 0.000 0.503 28 G N 0.484 109.287 108.800 0.004 0.000 2.534 28 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 28 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 28 G C 0.758 175.658 174.900 0.000 0.000 1.128 28 G CA -0.114 44.987 45.100 0.001 0.000 0.784 28 G HN 0.166 nan 8.290 nan 0.000 0.542 29 I N 3.644 124.217 120.570 0.005 0.000 2.357 29 I HA 0.086 4.256 4.170 -0.000 0.000 0.300 29 I C 1.047 177.163 176.117 -0.002 0.000 1.159 29 I CA -0.620 60.684 61.300 0.006 0.000 1.339 29 I CB -1.066 36.944 38.000 0.016 0.000 1.458 29 I HN 0.002 nan 8.210 nan 0.000 0.577 30 T N 2.305 116.850 114.554 -0.015 0.000 2.946 30 T HA -0.003 4.347 4.350 -0.000 0.000 0.311 30 T C 1.343 176.006 174.700 -0.062 0.000 1.063 30 T CA -0.425 61.652 62.100 -0.039 0.000 1.139 30 T CB 1.439 70.284 68.868 -0.038 0.000 0.994 30 T HN 0.566 nan 8.240 nan 0.000 0.547 31 K N 2.641 122.960 120.400 -0.134 0.000 2.074 31 K HA -0.107 4.212 4.320 -0.000 0.000 0.209 31 K C -0.704 175.768 176.600 -0.214 0.000 1.048 31 K CA 1.510 57.624 56.287 -0.288 0.000 0.926 31 K CB -1.165 31.028 32.500 -0.513 0.000 0.713 31 K HN 0.556 nan 8.250 nan 0.000 0.444 32 P HA -0.135 nan 4.420 nan 0.000 0.214 32 P C 1.266 178.554 177.300 -0.019 0.000 1.162 32 P CA 1.835 64.895 63.100 -0.066 0.000 0.879 32 P CB -0.247 31.421 31.700 -0.054 0.000 0.786 33 A N -0.057 122.753 122.820 -0.017 0.000 1.958 33 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 33 A C 2.385 179.981 177.584 0.021 0.000 1.178 33 A CA 1.837 53.875 52.037 0.001 0.000 0.642 33 A CB -1.719 17.279 19.000 -0.002 0.000 0.816 33 A HN 0.152 nan 8.150 nan 0.000 0.453 34 I N -0.299 120.295 120.570 0.041 0.000 2.142 34 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 34 I C 2.752 178.938 176.117 0.116 0.000 1.078 34 I CA 1.959 63.318 61.300 0.098 0.000 1.343 34 I CB -0.383 37.744 38.000 0.213 0.000 1.046 34 I HN 0.524 nan 8.210 nan 0.000 0.405 35 R N 1.319 121.905 120.500 0.144 0.000 2.115 35 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 35 R C 2.245 178.582 176.300 0.063 0.000 1.111 35 R CA 1.020 57.202 56.100 0.137 0.000 0.976 35 R CB -0.540 29.860 30.300 0.166 0.000 0.870 35 R HN 0.274 nan 8.270 nan 0.000 0.445 36 R N 0.959 121.483 120.500 0.039 0.000 2.080 36 R HA -0.082 4.258 4.340 -0.000 0.000 0.236 36 R C 2.457 178.766 176.300 0.016 0.000 1.137 36 R CA 1.854 57.967 56.100 0.021 0.000 0.943 36 R CB -0.693 29.614 30.300 0.012 0.000 0.846 36 R HN 0.260 nan 8.270 nan 0.000 0.431 37 L N 0.432 121.664 121.223 0.015 0.000 2.042 37 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 37 L C 2.768 179.639 176.870 0.001 0.000 1.076 37 L CA 1.345 56.186 54.840 0.002 0.000 0.749 37 L CB -0.613 41.443 42.059 -0.005 0.000 0.893 37 L HN 0.274 nan 8.230 nan 0.000 0.432 38 A N -0.284 122.544 122.820 0.013 0.000 1.877 38 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 38 A C 2.350 179.936 177.584 0.003 0.000 1.186 38 A CA 1.263 53.303 52.037 0.006 0.000 0.620 38 A CB -0.403 18.606 19.000 0.016 0.000 0.822 38 A HN 0.241 nan 8.150 nan 0.000 0.443 39 R N -0.459 120.048 120.500 0.012 0.000 2.096 39 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 39 R C 2.219 178.520 176.300 0.001 0.000 1.139 39 R CA 1.722 57.827 56.100 0.008 0.000 0.952 39 R CB -0.863 29.444 30.300 0.012 0.000 0.854 39 R HN 0.664 nan 8.270 nan 0.000 0.436 40 R N 0.291 120.790 120.500 -0.000 0.000 2.249 40 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 40 R C 1.887 178.182 176.300 -0.008 0.000 1.121 40 R CA 1.421 57.519 56.100 -0.004 0.000 0.997 40 R CB -0.346 29.951 30.300 -0.005 0.000 0.867 40 R HN 0.335 nan 8.270 nan 0.000 0.465 41 G N -1.199 107.595 108.800 -0.010 0.000 2.712 41 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 41 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 41 G C 0.639 175.532 174.900 -0.012 0.000 1.142 41 G CA 0.371 45.462 45.100 -0.014 0.000 0.789 41 G HN 0.497 nan 8.290 nan 0.000 0.535 42 G N -1.075 107.720 108.800 -0.008 0.000 2.270 42 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.224 42 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.224 42 G C -0.274 174.622 174.900 -0.007 0.000 1.079 42 G CA -0.157 44.938 45.100 -0.007 0.000 0.807 42 G HN 0.650 nan 8.290 nan 0.000 0.492 43 V N 1.221 121.132 119.914 -0.006 0.000 2.370 43 V HA 0.479 4.599 4.120 -0.000 0.000 0.283 43 V C 1.273 177.366 176.094 -0.001 0.000 1.023 43 V CA -0.246 62.050 62.300 -0.007 0.000 0.857 43 V CB 1.654 33.470 31.823 -0.011 0.000 0.985 43 V HN 0.318 nan 8.190 nan 0.000 0.443 44 K N 4.120 124.518 120.400 -0.004 0.000 2.121 44 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 44 K C 0.535 177.137 176.600 0.003 0.000 1.041 44 K CA 0.715 57.003 56.287 0.000 0.000 0.969 44 K CB 0.425 32.924 32.500 -0.002 0.000 0.799 44 K HN 0.480 nan 8.250 nan 0.000 0.456 45 R N 0.773 121.271 120.500 -0.004 0.000 2.494 45 R HA 0.411 4.750 4.340 -0.000 0.000 0.305 45 R C -0.906 175.382 176.300 -0.021 0.000 0.959 45 R CA -0.662 55.435 56.100 -0.005 0.000 0.864 45 R CB 1.452 31.748 30.300 -0.007 0.000 1.159 45 R HN -0.007 nan 8.270 nan 0.000 0.446 46 I N 0.892 121.451 120.570 -0.018 0.000 2.447 46 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 46 I C 0.458 176.520 176.117 -0.091 0.000 1.023 46 I CA -0.299 60.958 61.300 -0.073 0.000 1.083 46 I CB 1.897 39.874 38.000 -0.038 0.000 1.245 46 I HN 0.423 nan 8.210 nan 0.000 0.434 47 S N 3.255 118.858 115.700 -0.162 0.000 2.614 47 S HA 0.400 4.869 4.470 -0.000 0.000 0.265 47 S C 1.471 175.947 174.600 -0.207 0.000 1.303 47 S CA 0.175 58.297 58.200 -0.129 0.000 1.000 47 S CB 1.059 64.195 63.200 -0.107 0.000 0.935 47 S HN 0.874 nan 8.310 nan 0.000 0.551 48 G N 2.011 110.806 108.800 -0.007 0.000 2.421 48 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 48 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 48 G C 1.206 176.151 174.900 0.075 0.000 1.143 48 G CA 0.438 45.633 45.100 0.158 0.000 0.784 48 G HN 0.663 nan 8.290 nan 0.000 0.541 49 L N 0.527 121.731 121.223 -0.030 0.000 2.141 49 L HA -0.017 4.322 4.340 -0.000 0.000 0.209 49 L C 2.704 179.519 176.870 -0.090 0.000 1.094 49 L CA 0.090 54.911 54.840 -0.032 0.000 0.763 49 L CB -0.354 41.684 42.059 -0.034 0.000 0.908 49 L HN 0.086 nan 8.230 nan 0.000 0.437 50 I N -0.168 120.258 120.570 -0.240 0.000 2.087 50 I HA -0.351 3.819 4.170 -0.000 0.000 0.240 50 I C 2.668 178.652 176.117 -0.221 0.000 1.054 50 I CA 2.080 63.196 61.300 -0.307 0.000 1.311 50 I CB -1.153 36.543 38.000 -0.507 0.000 1.024 50 I HN 0.215 nan 8.210 nan 0.000 0.402 51 Y N 1.138 121.435 120.300 -0.005 0.000 2.181 51 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 51 Y C 2.645 178.543 175.900 -0.003 0.000 1.179 51 Y CA 1.138 59.235 58.100 -0.005 0.000 1.179 51 Y CB -0.794 37.663 38.460 -0.004 0.000 0.973 51 Y HN 0.260 nan 8.280 nan 0.000 0.519 52 E N 0.119 120.393 120.200 0.123 0.000 2.016 52 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 52 E C 2.181 178.803 176.600 0.037 0.000 0.985 52 E CA 1.091 57.534 56.400 0.072 0.000 0.802 52 E CB -0.356 29.377 29.700 0.055 0.000 0.762 52 E HN 0.410 nan 8.360 nan 0.000 0.448 53 E N 0.671 120.876 120.200 0.009 0.000 2.086 53 E HA -0.199 4.151 4.350 -0.000 0.000 0.205 53 E C 1.985 178.586 176.600 0.002 0.000 1.027 53 E CA 2.349 58.747 56.400 -0.003 0.000 0.830 53 E CB -0.514 29.170 29.700 -0.027 0.000 0.751 53 E HN 0.130 nan 8.360 nan 0.000 0.456 54 T N 0.386 114.938 114.554 -0.004 0.000 2.536 54 T HA -0.269 4.081 4.350 -0.000 0.000 0.263 54 T C 1.886 176.598 174.700 0.019 0.000 1.115 54 T CA 2.093 64.194 62.100 0.002 0.000 1.180 54 T CB -0.429 68.448 68.868 0.015 0.000 0.864 54 T HN 0.233 nan 8.240 nan 0.000 0.419 55 R N 0.363 120.886 120.500 0.038 0.000 2.119 55 R HA -0.128 4.212 4.340 -0.000 0.000 0.246 55 R C 2.800 179.122 176.300 0.037 0.000 1.146 55 R CA 1.458 57.581 56.100 0.039 0.000 0.962 55 R CB -0.939 29.388 30.300 0.046 0.000 0.863 55 R HN 0.525 nan 8.270 nan 0.000 0.442 56 G N 0.472 109.292 108.800 0.033 0.000 2.545 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 56 G C 1.462 176.388 174.900 0.042 0.000 1.218 56 G CA 1.196 46.316 45.100 0.033 0.000 0.787 56 G HN 0.170 nan 8.290 nan 0.000 0.571 57 V N 1.083 121.019 119.914 0.037 0.000 2.282 57 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 57 V C 2.740 178.885 176.094 0.086 0.000 1.057 57 V CA 1.921 64.252 62.300 0.051 0.000 1.032 57 V CB -0.766 31.071 31.823 0.023 0.000 0.645 57 V HN 0.364 nan 8.190 nan 0.000 0.447 58 L N 0.358 121.614 121.223 0.054 0.000 1.990 58 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 58 L C 2.477 179.431 176.870 0.141 0.000 1.072 58 L CA 2.466 57.349 54.840 0.072 0.000 0.755 58 L CB -0.825 41.249 42.059 0.025 0.000 0.889 58 L HN 0.283 nan 8.230 nan 0.000 0.432 59 K N -0.811 119.644 120.400 0.091 0.000 2.001 59 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 59 K C 1.936 178.590 176.600 0.090 0.000 1.050 59 K CA 2.536 58.870 56.287 0.079 0.000 0.934 59 K CB -0.413 32.117 32.500 0.051 0.000 0.718 59 K HN 0.307 nan 8.250 nan 0.000 0.443 60 V N 1.358 121.325 119.914 0.088 0.000 2.250 60 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 60 V C 2.149 178.304 176.094 0.103 0.000 1.060 60 V CA 2.336 64.684 62.300 0.080 0.000 1.030 60 V CB -0.693 31.174 31.823 0.075 0.000 0.643 60 V HN 0.365 nan 8.190 nan 0.000 0.445 61 F N 0.233 120.186 119.950 0.005 0.000 2.011 61 F HA -0.262 4.265 4.527 -0.000 0.000 0.296 61 F C 2.197 178.000 175.800 0.005 0.000 1.144 61 F CA 2.158 60.162 58.000 0.006 0.000 1.185 61 F CB -0.542 38.461 39.000 0.006 0.000 0.961 61 F HN -0.001 nan 8.300 nan 0.000 0.485 62 L N 0.164 121.524 121.223 0.229 0.000 1.978 62 L HA -0.321 4.019 4.340 -0.000 0.000 0.218 62 L C 2.440 179.299 176.870 -0.017 0.000 1.075 62 L CA 2.097 56.994 54.840 0.095 0.000 0.767 62 L CB -1.062 41.076 42.059 0.132 0.000 0.890 62 L HN 0.283 nan 8.230 nan 0.000 0.434 63 E N 0.066 120.268 120.200 0.004 0.000 2.055 63 E HA -0.299 4.051 4.350 -0.000 0.000 0.209 63 E C 1.918 178.485 176.600 -0.055 0.000 1.036 63 E CA 2.108 58.498 56.400 -0.016 0.000 0.849 63 E CB -0.300 29.399 29.700 -0.002 0.000 0.767 63 E HN 0.482 nan 8.360 nan 0.000 0.461 64 N N 0.098 118.746 118.700 -0.086 0.000 2.061 64 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 64 N C 1.826 177.247 175.510 -0.148 0.000 1.030 64 N CA 1.198 54.178 53.050 -0.117 0.000 0.856 64 N CB -0.520 37.885 38.487 -0.137 0.000 1.023 64 N HN -0.012 nan 8.380 nan 0.000 0.424 65 V N 1.251 121.026 119.914 -0.231 0.000 2.216 65 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 65 V C 2.167 178.205 176.094 -0.092 0.000 1.044 65 V CA 1.495 63.671 62.300 -0.208 0.000 0.995 65 V CB -0.640 30.996 31.823 -0.311 0.000 0.633 65 V HN 0.231 nan 8.190 nan 0.000 0.446 66 I N -0.116 120.412 120.570 -0.071 0.000 2.145 66 I HA -0.351 3.819 4.170 -0.000 0.000 0.244 66 I C 2.726 178.829 176.117 -0.023 0.000 1.075 66 I CA 2.241 63.522 61.300 -0.031 0.000 1.332 66 I CB -0.563 37.426 38.000 -0.019 0.000 1.033 66 I HN 0.286 nan 8.210 nan 0.000 0.410 67 R N 1.115 121.593 120.500 -0.037 0.000 2.115 67 R HA -0.263 4.077 4.340 -0.000 0.000 0.239 67 R C 1.884 178.157 176.300 -0.045 0.000 1.133 67 R CA 2.629 58.706 56.100 -0.038 0.000 0.935 67 R CB -0.359 29.913 30.300 -0.046 0.000 0.853 67 R HN 0.306 nan 8.270 nan 0.000 0.433 68 D N -0.044 120.325 120.400 -0.051 0.000 2.144 68 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 68 D C 1.781 178.083 176.300 0.003 0.000 0.978 68 D CA 1.421 55.381 54.000 -0.067 0.000 0.833 68 D CB -0.337 40.441 40.800 -0.036 0.000 0.961 68 D HN 0.451 nan 8.370 nan 0.000 0.470 69 A N 0.564 123.425 122.820 0.068 0.000 1.883 69 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 69 A C 2.502 180.170 177.584 0.140 0.000 1.186 69 A CA 1.448 53.571 52.037 0.144 0.000 0.624 69 A CB -0.859 18.173 19.000 0.053 0.000 0.822 69 A HN 0.152 nan 8.150 nan 0.000 0.444 70 V N -0.087 119.862 119.914 0.058 0.000 2.358 70 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 70 V C 2.711 178.832 176.094 0.045 0.000 1.047 70 V CA 2.389 64.718 62.300 0.048 0.000 1.035 70 V CB -1.306 30.526 31.823 0.016 0.000 0.658 70 V HN 0.639 nan 8.190 nan 0.000 0.452 71 T N -0.668 113.873 114.554 -0.022 0.000 2.721 71 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 71 T C 1.698 176.356 174.700 -0.070 0.000 1.038 71 T CA 2.146 64.191 62.100 -0.093 0.000 1.145 71 T CB -0.392 68.347 68.868 -0.216 0.000 0.858 71 T HN 0.479 nan 8.240 nan 0.000 0.459 72 Y N 1.653 121.995 120.300 0.069 0.000 2.153 72 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 72 Y C 3.045 179.019 175.900 0.124 0.000 1.127 72 Y CA 0.869 59.033 58.100 0.106 0.000 1.131 72 Y CB -1.268 37.275 38.460 0.138 0.000 0.995 72 Y HN 0.147 nan 8.280 nan 0.000 0.505 73 T N -0.197 114.505 114.554 0.246 0.000 2.665 73 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 73 T C 1.787 176.559 174.700 0.119 0.000 1.035 73 T CA 1.809 63.999 62.100 0.150 0.000 1.151 73 T CB -0.373 68.550 68.868 0.091 0.000 0.862 73 T HN 0.399 nan 8.240 nan 0.000 0.438 74 E N 0.100 120.360 120.200 0.100 0.000 2.049 74 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 74 E C 2.212 178.860 176.600 0.080 0.000 1.007 74 E CA 1.230 57.670 56.400 0.066 0.000 0.809 74 E CB -0.177 29.550 29.700 0.044 0.000 0.749 74 E HN 0.576 nan 8.360 nan 0.000 0.450 75 H N -0.283 118.815 119.070 0.047 0.000 2.387 75 H HA -0.045 4.511 4.556 -0.001 0.000 0.299 75 H C 1.640 177.006 175.328 0.063 0.000 1.090 75 H CA 1.500 57.578 56.048 0.050 0.000 1.332 75 H CB 0.009 29.809 29.762 0.063 0.000 1.386 75 H HN 0.262 nan 8.280 nan 0.000 0.516 76 A N 0.858 123.791 122.820 0.188 0.000 2.216 76 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 76 A C 1.213 178.814 177.584 0.028 0.000 1.160 76 A CA 0.925 53.041 52.037 0.132 0.000 0.725 76 A CB -0.320 18.773 19.000 0.155 0.000 0.784 76 A HN 0.577 nan 8.150 nan 0.000 0.472 77 K N -1.623 118.770 120.400 -0.012 0.000 3.160 77 K HA -0.173 4.146 4.320 -0.000 0.000 0.280 77 K C -0.261 176.341 176.600 0.003 0.000 1.154 77 K CA 0.980 57.253 56.287 -0.024 0.000 0.822 77 K CB -1.189 31.284 32.500 -0.045 0.000 1.239 77 K HN 0.643 nan 8.250 nan 0.000 0.489 78 R N 0.429 120.943 120.500 0.024 0.000 2.668 78 R HA 0.299 4.639 4.340 -0.000 0.000 0.279 78 R C 0.828 177.141 176.300 0.022 0.000 0.976 78 R CA -0.723 55.392 56.100 0.026 0.000 0.978 78 R CB 1.130 31.454 30.300 0.040 0.000 1.133 78 R HN 0.023 nan 8.270 nan 0.000 0.484 79 K N 0.081 120.489 120.400 0.014 0.000 2.355 79 K HA 0.129 4.449 4.320 -0.000 0.000 0.198 79 K C -0.497 176.107 176.600 0.007 0.000 1.039 79 K CA 0.464 56.756 56.287 0.008 0.000 1.075 79 K CB 0.817 33.317 32.500 0.001 0.000 0.870 79 K HN 0.440 nan 8.250 nan 0.000 0.540 80 T N 1.000 115.560 114.554 0.010 0.000 2.779 80 T HA 0.261 4.611 4.350 -0.000 0.000 0.280 80 T C -0.622 174.084 174.700 0.010 0.000 0.987 80 T CA -0.613 61.490 62.100 0.006 0.000 0.966 80 T CB 2.015 70.884 68.868 0.002 0.000 0.933 80 T HN -0.231 nan 8.240 nan 0.000 0.442 81 V N 5.098 125.014 119.914 0.004 0.000 2.405 81 V HA 0.258 4.378 4.120 -0.000 0.000 0.264 81 V C 1.231 177.313 176.094 -0.020 0.000 1.048 81 V CA -0.536 61.765 62.300 0.001 0.000 0.966 81 V CB -0.011 31.810 31.823 -0.003 0.000 1.015 81 V HN 1.095 nan 8.190 nan 0.000 0.477 82 T N 2.550 117.088 114.554 -0.027 0.000 2.874 82 T HA 0.567 4.917 4.350 -0.000 0.000 0.281 82 T C 1.378 176.015 174.700 -0.104 0.000 0.994 82 T CA -0.035 62.032 62.100 -0.054 0.000 1.015 82 T CB 1.762 70.600 68.868 -0.049 0.000 1.028 82 T HN 0.629 nan 8.240 nan 0.000 0.523 83 A N 1.754 124.508 122.820 -0.111 0.000 1.908 83 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 83 A C 2.454 179.892 177.584 -0.244 0.000 1.181 83 A CA 1.554 53.499 52.037 -0.154 0.000 0.627 83 A CB -0.916 18.045 19.000 -0.065 0.000 0.818 83 A HN 0.818 nan 8.150 nan 0.000 0.445 84 M N 0.220 119.628 119.600 -0.319 0.000 2.082 84 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 84 M C 1.606 177.299 176.300 -1.012 0.000 1.069 84 M CA 1.739 56.598 55.300 -0.735 0.000 1.102 84 M CB -1.750 30.459 32.600 -0.651 0.000 1.336 84 M HN 0.391 nan 8.290 nan 0.000 0.404 85 D N 0.224 120.329 120.400 -0.492 0.000 2.106 85 D HA -0.135 4.505 4.640 -0.000 0.000 0.191 85 D C 2.293 178.504 176.300 -0.148 0.000 0.997 85 D CA 1.198 55.075 54.000 -0.205 0.000 0.834 85 D CB -0.562 40.240 40.800 0.004 0.000 0.956 85 D HN 0.171 nan 8.370 nan 0.000 0.448 86 V N 0.729 120.546 119.914 -0.161 0.000 2.332 86 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 86 V C 2.612 178.636 176.094 -0.117 0.000 1.055 86 V CA 1.166 63.397 62.300 -0.115 0.000 1.038 86 V CB -0.268 31.465 31.823 -0.151 0.000 0.651 86 V HN 0.060 nan 8.190 nan 0.000 0.450 87 V N -1.232 118.559 119.914 -0.205 0.000 2.323 87 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 87 V C 2.238 178.306 176.094 -0.043 0.000 1.041 87 V CA 1.699 63.924 62.300 -0.125 0.000 1.025 87 V CB -0.876 30.866 31.823 -0.134 0.000 0.656 87 V HN 0.512 nan 8.190 nan 0.000 0.451 88 Y N 1.070 121.293 120.300 -0.128 0.000 2.315 88 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 88 Y C 2.484 178.365 175.900 -0.031 0.000 1.154 88 Y CA 0.701 58.671 58.100 -0.216 0.000 1.229 88 Y CB -1.415 36.644 38.460 -0.669 0.000 0.980 88 Y HN 0.220 nan 8.280 nan 0.000 0.540 89 A N -0.014 122.924 122.820 0.198 0.000 1.872 89 A HA -0.068 4.251 4.320 -0.000 0.000 0.214 89 A C 2.296 179.942 177.584 0.103 0.000 1.187 89 A CA 1.199 53.374 52.037 0.231 0.000 0.614 89 A CB -1.045 18.057 19.000 0.170 0.000 0.826 89 A HN 0.407 nan 8.150 nan 0.000 0.442 90 L N -0.232 121.025 121.223 0.055 0.000 2.046 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 90 L C 2.591 179.505 176.870 0.072 0.000 1.077 90 L CA 1.964 56.829 54.840 0.041 0.000 0.747 90 L CB -0.410 41.679 42.059 0.050 0.000 0.896 90 L HN 0.485 nan 8.230 nan 0.000 0.432 91 K N 0.312 120.771 120.400 0.099 0.000 1.991 91 K HA -0.229 4.090 4.320 -0.000 0.000 0.212 91 K C 2.344 178.998 176.600 0.090 0.000 1.049 91 K CA 1.514 57.865 56.287 0.105 0.000 0.932 91 K CB -0.094 32.479 32.500 0.122 0.000 0.717 91 K HN 0.140 nan 8.250 nan 0.000 0.441 92 R N 0.146 120.710 120.500 0.107 0.000 2.113 92 R HA -0.172 4.168 4.340 -0.000 0.000 0.244 92 R C 2.401 178.732 176.300 0.051 0.000 1.142 92 R CA 1.875 58.029 56.100 0.090 0.000 0.953 92 R CB -0.295 30.083 30.300 0.130 0.000 0.860 92 R HN 0.432 nan 8.270 nan 0.000 0.438 93 Q N -0.812 119.010 119.800 0.036 0.000 2.291 93 Q HA -0.047 4.293 4.340 -0.000 0.000 0.206 93 Q C 0.927 176.943 176.000 0.027 0.000 0.976 93 Q CA 1.187 56.992 55.803 0.004 0.000 0.875 93 Q CB 0.147 28.857 28.738 -0.047 0.000 0.927 93 Q HN 0.632 nan 8.270 nan 0.000 0.450 94 G N 1.401 110.229 108.800 0.046 0.000 2.370 94 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.268 94 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.268 94 G C 0.181 175.120 174.900 0.064 0.000 1.122 94 G CA 0.004 45.136 45.100 0.053 0.000 0.963 94 G HN 0.183 nan 8.290 nan 0.000 0.500 95 R N -0.029 120.518 120.500 0.077 0.000 2.592 95 R HA 0.123 4.463 4.340 -0.000 0.000 0.439 95 R C 0.731 177.094 176.300 0.104 0.000 0.995 95 R CA 0.312 56.470 56.100 0.097 0.000 1.141 95 R CB -0.002 30.376 30.300 0.130 0.000 1.495 95 R HN 0.483 nan 8.270 nan 0.000 0.579 96 T N 2.149 116.768 114.554 0.109 0.000 2.216 96 T HA -0.187 4.163 4.350 -0.000 0.000 0.176 96 T C 0.175 175.001 174.700 0.210 0.000 1.068 96 T CA 0.681 62.879 62.100 0.164 0.000 1.433 96 T CB -0.006 68.972 68.868 0.183 0.000 0.984 96 T HN 0.051 nan 8.240 nan 0.000 0.431 97 L N 4.404 125.784 121.223 0.262 0.000 2.325 97 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 97 L C -1.169 175.991 176.870 0.483 0.000 1.023 97 L CA -0.820 54.209 54.840 0.315 0.000 0.811 97 L CB 1.111 43.314 42.059 0.240 0.000 1.249 97 L HN 0.523 nan 8.230 nan 0.000 0.431 98 Y N 3.212 123.581 120.300 0.114 0.000 2.341 98 Y HA 0.627 5.177 4.550 0.000 0.000 0.338 98 Y C 0.940 176.840 175.900 0.001 0.000 0.965 98 Y CA -0.916 57.218 58.100 0.056 0.000 1.108 98 Y CB 2.039 40.513 38.460 0.024 0.000 1.180 98 Y HN 0.694 nan 8.280 nan 0.000 0.458 99 G N 1.750 110.545 108.800 -0.007 0.000 2.164 99 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.154 99 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.154 99 G C -0.227 174.230 174.900 -0.737 0.000 1.014 99 G CA -0.357 44.538 45.100 -0.342 0.000 0.683 99 G HN 0.505 nan 8.290 nan 0.000 0.500 100 F N 0.977 120.920 119.950 -0.012 0.000 2.837 100 F HA 0.516 5.043 4.527 -0.000 0.000 0.328 100 F C 1.296 177.060 175.800 -0.061 0.000 1.173 100 F CA 0.386 58.366 58.000 -0.034 0.000 1.160 100 F CB 1.137 40.117 39.000 -0.034 0.000 1.115 100 F HN 0.882 nan 8.300 nan 0.000 0.512 101 G N 0.000 108.815 108.800 0.025 0.000 5.446 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925