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 1o4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.491 174.600 -0.182 0.000 1.055 1 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 1 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 2 I N 4.386 124.809 120.570 -0.245 0.000 2.248 2 I HA -0.255 3.922 4.170 0.011 0.000 0.248 2 I C 1.952 177.751 176.117 -0.530 0.000 1.107 2 I CA 1.821 62.849 61.300 -0.453 0.000 1.373 2 I CB 0.039 37.694 38.000 -0.574 0.000 1.055 2 I HN 0.818 nan 8.210 nan 0.000 0.418 3 Q N 0.394 119.994 119.800 -0.333 0.000 2.364 3 Q HA -0.089 4.258 4.340 0.011 0.000 0.207 3 Q C 2.031 177.983 176.000 -0.080 0.000 0.970 3 Q CA 1.128 56.874 55.803 -0.095 0.000 0.888 3 Q CB -0.097 28.646 28.738 0.009 0.000 0.951 3 Q HN 0.683 nan 8.270 nan 0.000 0.469 4 A N 0.642 123.364 122.820 -0.164 0.000 2.132 4 A HA -0.022 4.305 4.320 0.011 0.000 0.213 4 A C 0.437 177.874 177.584 -0.245 0.000 1.154 4 A CA 0.132 52.074 52.037 -0.158 0.000 0.753 4 A CB 0.284 19.206 19.000 -0.129 0.000 0.826 4 A HN 0.087 nan 8.150 nan 0.000 0.469 5 E N 1.428 121.378 120.200 -0.416 0.000 2.324 5 E HA 0.016 4.373 4.350 0.011 0.000 0.271 5 E C 0.825 177.085 176.600 -0.567 0.000 1.028 5 E CA -0.023 55.944 56.400 -0.722 0.000 0.890 5 E CB 0.562 29.307 29.700 -1.593 0.000 1.004 5 E HN 0.617 nan 8.360 nan 0.000 0.431 6 E N 4.841 124.792 120.200 -0.416 0.000 2.265 6 E HA -0.183 4.174 4.350 0.011 0.000 0.196 6 E C 1.130 177.707 176.600 -0.037 0.000 0.996 6 E CA 0.955 57.234 56.400 -0.202 0.000 0.832 6 E CB -0.214 29.432 29.700 -0.089 0.000 0.756 6 E HN 0.765 nan 8.360 nan 0.000 0.491 7 W N -0.211 121.175 121.300 0.143 0.000 3.256 7 W HA 0.181 4.846 4.660 0.008 0.000 0.269 7 W C -0.041 176.706 176.519 0.380 0.000 1.310 7 W CA -0.930 56.529 57.345 0.190 0.000 1.673 7 W CB -0.780 28.708 29.460 0.047 0.000 1.115 7 W HN -0.176 nan 8.180 nan 0.000 0.686 8 Y N 1.846 122.224 120.300 0.130 0.000 2.425 8 Y HA 0.236 4.795 4.550 0.014 0.000 0.347 8 Y C 0.073 176.127 175.900 0.257 0.000 0.976 8 Y CA -1.513 56.704 58.100 0.195 0.000 1.190 8 Y CB 0.032 38.404 38.460 -0.147 0.000 1.136 8 Y HN -0.198 nan 8.280 nan 0.000 0.517 9 F N 3.629 123.330 119.950 -0.415 0.000 2.727 9 F HA 0.280 4.814 4.527 0.011 0.000 0.302 9 F C 1.634 177.136 175.800 -0.496 0.000 1.097 9 F CA 0.250 58.045 58.000 -0.342 0.000 1.330 9 F CB -0.327 38.585 39.000 -0.147 0.000 1.084 9 F HN 0.823 nan 8.300 nan 0.000 0.578 10 G N 0.620 108.848 108.800 -0.954 0.000 2.550 10 G HA2 -0.378 3.589 3.960 0.011 0.000 0.277 10 G HA3 -0.378 3.589 3.960 0.011 0.000 0.277 10 G C 0.459 175.281 174.900 -0.131 0.000 1.190 10 G CA -0.052 44.708 45.100 -0.566 0.000 0.971 10 G HN 0.251 nan 8.290 nan 0.000 0.559 11 K N 1.592 121.982 120.400 -0.017 0.000 2.307 11 K HA 0.414 4.741 4.320 0.011 0.000 0.240 11 K C 0.564 177.176 176.600 0.021 0.000 1.214 11 K CA -0.053 56.250 56.287 0.027 0.000 1.149 11 K CB -1.062 31.463 32.500 0.042 0.000 1.668 11 K HN 0.580 nan 8.250 nan 0.000 0.314 12 I N -0.850 119.737 120.570 0.029 0.000 2.693 12 I HA 0.420 4.597 4.170 0.011 0.000 0.303 12 I C 0.326 176.458 176.117 0.026 0.000 1.025 12 I CA -0.966 60.356 61.300 0.038 0.000 1.086 12 I CB 1.764 39.809 38.000 0.075 0.000 1.268 12 I HN 0.110 nan 8.210 nan 0.000 0.440 13 T N 0.514 115.077 114.554 0.016 0.000 2.788 13 T HA 0.248 4.605 4.350 0.011 0.000 0.287 13 T C 1.019 175.710 174.700 -0.015 0.000 1.007 13 T CA -0.312 61.786 62.100 -0.004 0.000 1.005 13 T CB 1.378 70.241 68.868 -0.008 0.000 1.012 13 T HN 0.899 nan 8.240 nan 0.000 0.530 14 R N 0.293 120.759 120.500 -0.057 0.000 2.081 14 R HA -0.113 4.234 4.340 0.011 0.000 0.235 14 R C 2.620 178.897 176.300 -0.037 0.000 1.131 14 R CA 1.470 57.502 56.100 -0.113 0.000 0.960 14 R CB -0.289 29.874 30.300 -0.228 0.000 0.856 14 R HN 0.814 nan 8.270 nan 0.000 0.436 15 R N 0.266 120.751 120.500 -0.026 0.000 2.096 15 R HA -0.191 4.156 4.340 0.011 0.000 0.235 15 R C 2.050 178.360 176.300 0.017 0.000 1.127 15 R CA 1.986 58.087 56.100 0.001 0.000 0.968 15 R CB -0.166 30.132 30.300 -0.004 0.000 0.861 15 R HN 0.199 nan 8.270 nan 0.000 0.440 16 E N 0.436 120.645 120.200 0.016 0.000 2.072 16 E HA -0.148 4.209 4.350 0.011 0.000 0.191 16 E C 1.836 178.453 176.600 0.028 0.000 0.985 16 E CA 1.921 58.337 56.400 0.026 0.000 0.801 16 E CB -0.121 29.598 29.700 0.032 0.000 0.750 16 E HN 0.413 nan 8.360 nan 0.000 0.452 17 S N -0.051 115.667 115.700 0.029 0.000 2.382 17 S HA -0.191 4.286 4.470 0.011 0.000 0.228 17 S C 1.877 176.496 174.600 0.032 0.000 1.027 17 S CA 1.283 59.493 58.200 0.017 0.000 0.991 17 S CB -0.439 62.797 63.200 0.059 0.000 0.823 17 S HN 0.381 nan 8.310 nan 0.000 0.469 18 E N 1.064 121.306 120.200 0.070 0.000 2.106 18 E HA -0.082 4.275 4.350 0.011 0.000 0.192 18 E C 2.369 178.982 176.600 0.023 0.000 0.984 18 E CA 0.791 57.224 56.400 0.054 0.000 0.806 18 E CB -0.201 29.547 29.700 0.080 0.000 0.750 18 E HN 0.549 nan 8.360 nan 0.000 0.458 19 R N 0.957 121.470 120.500 0.022 0.000 2.083 19 R HA -0.157 4.190 4.340 0.011 0.000 0.237 19 R C 2.285 178.592 176.300 0.013 0.000 1.137 19 R CA 1.161 57.271 56.100 0.017 0.000 0.951 19 R CB -0.189 30.123 30.300 0.020 0.000 0.851 19 R HN 0.160 nan 8.270 nan 0.000 0.434 20 L N 0.393 121.620 121.223 0.008 0.000 2.056 20 L HA -0.164 4.183 4.340 0.011 0.000 0.207 20 L C 2.335 179.193 176.870 -0.020 0.000 1.078 20 L CA 1.057 55.897 54.840 0.000 0.000 0.749 20 L CB -0.238 41.815 42.059 -0.010 0.000 0.901 20 L HN 0.251 nan 8.230 nan 0.000 0.433 21 L N -0.715 120.488 121.223 -0.033 0.000 2.240 21 L HA -0.080 4.267 4.340 0.011 0.000 0.211 21 L C 1.195 178.058 176.870 -0.012 0.000 1.106 21 L CA 0.347 55.166 54.840 -0.035 0.000 0.793 21 L CB -0.075 41.953 42.059 -0.052 0.000 0.927 21 L HN 0.205 nan 8.230 nan 0.000 0.446 22 L N 1.504 122.726 121.223 -0.001 0.000 2.672 22 L HA 0.100 4.447 4.340 0.011 0.000 0.238 22 L C 0.090 176.970 176.870 0.015 0.000 1.392 22 L CA -0.128 54.719 54.840 0.011 0.000 1.238 22 L CB -0.811 41.256 42.059 0.013 0.000 1.548 22 L HN 0.201 nan 8.230 nan 0.000 0.423 23 N N 0.534 119.241 118.700 0.012 0.000 2.372 23 N HA 0.284 5.031 4.740 0.011 0.000 0.285 23 N C 0.717 176.234 175.510 0.011 0.000 1.008 23 N CA -0.089 52.968 53.050 0.010 0.000 0.880 23 N CB 2.190 40.680 38.487 0.004 0.000 1.239 23 N HN 0.216 nan 8.380 nan 0.000 0.484 24 A N 3.351 126.178 122.820 0.012 0.000 2.131 24 A HA -0.117 4.210 4.320 0.011 0.000 0.220 24 A C 1.461 179.029 177.584 -0.028 0.000 1.158 24 A CA 1.318 53.357 52.037 0.004 0.000 0.665 24 A CB -0.233 18.771 19.000 0.007 0.000 0.795 24 A HN 0.856 nan 8.150 nan 0.000 0.460 25 E N 0.073 120.259 120.200 -0.022 0.000 2.435 25 E HA -0.021 4.336 4.350 0.011 0.000 0.195 25 E C -0.366 176.212 176.600 -0.036 0.000 1.029 25 E CA -0.276 56.104 56.400 -0.032 0.000 0.865 25 E CB -0.014 29.675 29.700 -0.019 0.000 0.833 25 E HN 0.480 nan 8.360 nan 0.000 0.510 26 N N 2.874 121.557 118.700 -0.029 0.000 2.430 26 N HA 0.105 4.852 4.740 0.011 0.000 0.265 26 N C -2.170 173.311 175.510 -0.049 0.000 1.100 26 N CA -1.024 52.009 53.050 -0.028 0.000 0.961 26 N CB 0.686 39.163 38.487 -0.016 0.000 1.075 26 N HN 0.058 nan 8.380 nan 0.000 0.478 27 P HA 0.220 nan 4.420 nan 0.000 0.276 27 P C -0.277 176.958 177.300 -0.108 0.000 1.261 27 P CA -0.482 62.562 63.100 -0.094 0.000 0.800 27 P CB 1.260 32.916 31.700 -0.075 0.000 1.066 28 R N -0.445 119.934 120.500 -0.202 0.000 2.640 28 R HA 0.309 4.655 4.340 0.011 0.000 0.270 28 R C 1.285 177.362 176.300 -0.371 0.000 1.024 28 R CA 1.058 56.948 56.100 -0.351 0.000 1.085 28 R CB -0.718 29.158 30.300 -0.706 0.000 0.963 28 R HN 0.909 nan 8.270 nan 0.000 0.426 29 G N 1.649 110.360 108.800 -0.148 0.000 2.176 29 G HA2 -0.276 3.691 3.960 0.011 0.000 0.253 29 G HA3 -0.276 3.691 3.960 0.011 0.000 0.253 29 G C 0.205 175.219 174.900 0.189 0.000 0.979 29 G CA 0.178 45.333 45.100 0.092 0.000 0.641 29 G HN 0.596 nan 8.290 nan 0.000 0.530 30 T N 1.246 115.868 114.554 0.114 0.000 2.916 30 T HA 0.525 4.882 4.350 0.011 0.000 0.303 30 T C 0.014 174.822 174.700 0.180 0.000 1.025 30 T CA 1.064 63.236 62.100 0.120 0.000 1.142 30 T CB 0.478 69.355 68.868 0.014 0.000 0.947 30 T HN 1.109 nan 8.240 nan 0.000 0.544 31 F N 1.880 121.807 119.950 -0.038 0.000 2.715 31 F HA 0.826 5.359 4.527 0.010 0.000 0.318 31 F C -1.924 173.819 175.800 -0.094 0.000 1.141 31 F CA -1.763 56.200 58.000 -0.062 0.000 0.950 31 F CB 1.157 40.128 39.000 -0.048 0.000 1.374 31 F HN 0.494 nan 8.300 nan 0.000 0.477 32 L N -0.288 120.909 121.223 -0.043 0.000 2.622 32 L HA 0.887 5.234 4.340 0.011 0.000 0.258 32 L C -2.011 174.958 176.870 0.164 0.000 0.996 32 L CA -1.077 53.660 54.840 -0.173 0.000 0.858 32 L CB 1.560 43.139 42.059 -0.800 0.000 1.449 32 L HN 0.629 nan 8.230 nan 0.000 0.411 33 V N 1.306 121.411 119.914 0.319 0.000 2.555 33 V HA 0.889 5.016 4.120 0.011 0.000 0.302 33 V C -0.169 176.110 176.094 0.309 0.000 1.038 33 V CA -0.351 62.188 62.300 0.399 0.000 0.887 33 V CB 1.728 33.919 31.823 0.614 0.000 0.991 33 V HN 1.046 nan 8.190 nan 0.000 0.434 34 R N 2.327 123.003 120.500 0.294 0.000 2.831 34 R HA 0.679 5.026 4.340 0.011 0.000 0.266 34 R C -0.967 175.559 176.300 0.376 0.000 1.051 34 R CA -1.019 55.197 56.100 0.193 0.000 0.943 34 R CB 1.907 32.268 30.300 0.102 0.000 1.228 34 R HN 0.519 nan 8.270 nan 0.000 0.467 35 E N 0.927 121.296 120.200 0.282 0.000 2.366 35 E HA 0.087 4.444 4.350 0.011 0.000 0.266 35 E C -0.533 176.137 176.600 0.117 0.000 1.051 35 E CA -0.290 56.253 56.400 0.238 0.000 0.884 35 E CB 1.459 31.255 29.700 0.159 0.000 1.006 35 E HN 0.457 nan 8.360 nan 0.000 0.417 36 S N 1.586 117.318 115.700 0.053 0.000 2.576 36 S HA -0.010 4.467 4.470 0.011 0.000 0.276 36 S C 0.884 175.483 174.600 -0.003 0.000 1.339 36 S CA -0.170 58.042 58.200 0.019 0.000 1.039 36 S CB 0.766 63.963 63.200 -0.005 0.000 0.902 36 S HN 0.498 nan 8.310 nan 0.000 0.516 37 E N 1.590 121.780 120.200 -0.016 0.000 2.107 37 E HA -0.079 4.278 4.350 0.011 0.000 0.191 37 E C 1.632 178.219 176.600 -0.021 0.000 0.982 37 E CA 1.633 58.021 56.400 -0.020 0.000 0.809 37 E CB 0.011 29.690 29.700 -0.034 0.000 0.756 37 E HN 0.934 nan 8.360 nan 0.000 0.459 38 T N -2.502 112.037 114.554 -0.025 0.000 2.990 38 T HA 0.075 4.432 4.350 0.011 0.000 0.249 38 T C 0.907 175.592 174.700 -0.024 0.000 1.039 38 T CA -0.129 61.957 62.100 -0.023 0.000 1.036 38 T CB 0.442 69.296 68.868 -0.024 0.000 0.994 38 T HN -0.179 nan 8.240 nan 0.000 0.489 39 T N 2.939 117.476 114.554 -0.029 0.000 2.753 39 T HA 0.380 4.737 4.350 0.011 0.000 0.297 39 T C -0.334 174.333 174.700 -0.055 0.000 0.981 39 T CA -0.631 61.447 62.100 -0.036 0.000 0.956 39 T CB 1.541 70.390 68.868 -0.033 0.000 0.936 39 T HN 0.218 nan 8.240 nan 0.000 0.463 40 K N 1.920 122.291 120.400 -0.049 0.000 2.448 40 K HA 0.305 4.632 4.320 0.011 0.000 0.278 40 K C 1.341 177.887 176.600 -0.090 0.000 1.009 40 K CA 0.930 57.181 56.287 -0.060 0.000 0.995 40 K CB 0.066 32.542 32.500 -0.039 0.000 0.917 40 K HN 0.896 nan 8.250 nan 0.000 0.481 41 G N 1.554 110.274 108.800 -0.134 0.000 2.155 41 G HA2 -0.287 3.680 3.960 0.011 0.000 0.257 41 G HA3 -0.287 3.680 3.960 0.011 0.000 0.257 41 G C -0.105 174.645 174.900 -0.249 0.000 0.983 41 G CA 0.398 45.391 45.100 -0.178 0.000 0.676 41 G HN 0.855 nan 8.290 nan 0.000 0.528 42 A N -1.020 121.648 122.820 -0.254 0.000 2.356 42 A HA 0.917 5.244 4.320 0.011 0.000 0.323 42 A C -0.539 176.877 177.584 -0.280 0.000 1.119 42 A CA -0.761 51.161 52.037 -0.193 0.000 0.790 42 A CB 1.254 20.210 19.000 -0.073 0.000 1.273 42 A HN 0.560 nan 8.150 nan 0.000 0.452 43 Y N -1.083 119.297 120.300 0.134 0.000 2.631 43 Y HA 0.615 5.172 4.550 0.012 0.000 0.328 43 Y C 0.283 176.273 175.900 0.150 0.000 1.118 43 Y CA -0.543 57.668 58.100 0.186 0.000 1.206 43 Y CB 2.000 40.617 38.460 0.261 0.000 1.337 43 Y HN 0.729 nan 8.280 nan 0.000 0.515 44 C N 2.372 121.892 119.300 0.368 0.000 2.431 44 C HA 0.608 5.074 4.460 0.011 0.000 0.321 44 C C -1.326 173.821 174.990 0.262 0.000 1.202 44 C CA -0.821 58.347 59.018 0.250 0.000 1.398 44 C CB -0.108 27.735 27.740 0.172 0.000 2.047 44 C HN 0.669 nan 8.230 nan 0.000 0.465 45 L N 5.666 127.032 121.223 0.239 0.000 2.262 45 L HA 0.590 4.937 4.340 0.011 0.000 0.288 45 L C -0.101 176.899 176.870 0.217 0.000 1.035 45 L CA 0.732 55.704 54.840 0.220 0.000 0.820 45 L CB 1.281 43.436 42.059 0.161 0.000 1.204 45 L HN 0.703 nan 8.230 nan 0.000 0.424 46 S N 4.143 119.947 115.700 0.173 0.000 2.442 46 S HA 0.783 5.259 4.470 0.011 0.000 0.297 46 S C -0.665 173.960 174.600 0.042 0.000 1.131 46 S CA -0.575 57.659 58.200 0.058 0.000 1.092 46 S CB 1.471 64.735 63.200 0.108 0.000 0.998 46 S HN 0.435 nan 8.310 nan 0.000 0.478 47 V N 2.799 122.697 119.914 -0.028 0.000 2.638 47 V HA 0.543 4.670 4.120 0.011 0.000 0.306 47 V C 0.138 176.226 176.094 -0.011 0.000 1.052 47 V CA -1.009 61.327 62.300 0.060 0.000 0.885 47 V CB 2.034 33.954 31.823 0.163 0.000 0.999 47 V HN 0.929 nan 8.190 nan 0.000 0.424 48 S N 2.241 117.949 115.700 0.013 0.000 2.584 48 S HA 0.672 5.149 4.470 0.011 0.000 0.273 48 S C -0.730 173.877 174.600 0.012 0.000 1.311 48 S CA -0.308 57.889 58.200 -0.005 0.000 1.034 48 S CB 1.739 64.939 63.200 -0.001 0.000 0.939 48 S HN 0.824 nan 8.310 nan 0.000 0.513 49 D N -0.162 120.250 120.400 0.021 0.000 2.559 49 D HA 0.683 5.330 4.640 0.011 0.000 0.250 49 D C -1.875 174.490 176.300 0.109 0.000 1.135 49 D CA -0.647 53.380 54.000 0.044 0.000 0.955 49 D CB 1.705 42.529 40.800 0.041 0.000 1.442 49 D HN 0.505 nan 8.370 nan 0.000 0.471 50 F N 1.631 121.556 119.950 -0.042 0.000 2.605 50 F HA 0.401 4.934 4.527 0.011 0.000 0.320 50 F C -1.895 173.899 175.800 -0.010 0.000 1.159 50 F CA -0.555 57.427 58.000 -0.030 0.000 0.999 50 F CB 1.326 40.300 39.000 -0.044 0.000 1.258 50 F HN 0.303 nan 8.300 nan 0.000 0.464 51 D N 3.052 123.124 120.400 -0.546 0.000 2.570 51 D HA 0.292 4.939 4.640 0.011 0.000 0.244 51 D C -0.367 175.640 176.300 -0.488 0.000 1.178 51 D CA -0.708 53.117 54.000 -0.292 0.000 0.881 51 D CB 0.866 41.603 40.800 -0.105 0.000 1.453 51 D HN 0.277 nan 8.370 nan 0.000 0.447 52 N N -0.077 118.508 118.700 -0.192 0.000 2.381 52 N HA -0.032 4.715 4.740 0.011 0.000 0.182 52 N C 1.509 176.933 175.510 -0.144 0.000 1.025 52 N CA 1.288 54.256 53.050 -0.138 0.000 0.888 52 N CB -0.284 38.199 38.487 -0.006 0.000 0.965 52 N HN 0.603 nan 8.380 nan 0.000 0.438 53 A N 1.274 124.016 122.820 -0.130 0.000 1.840 53 A HA -0.051 4.276 4.320 0.011 0.000 0.214 53 A C 2.010 179.518 177.584 -0.128 0.000 1.198 53 A CA 1.270 53.248 52.037 -0.098 0.000 0.608 53 A CB -0.167 18.792 19.000 -0.069 0.000 0.839 53 A HN 0.183 nan 8.150 nan 0.000 0.443 54 K N -1.302 118.995 120.400 -0.171 0.000 2.361 54 K HA 0.321 4.648 4.320 0.011 0.000 0.194 54 K C 1.099 177.548 176.600 -0.251 0.000 1.032 54 K CA 0.398 56.583 56.287 -0.171 0.000 1.048 54 K CB 0.139 32.557 32.500 -0.137 0.000 0.842 54 K HN 0.666 nan 8.250 nan 0.000 0.526 55 G N 2.002 110.522 108.800 -0.466 0.000 2.562 55 G HA2 -0.303 3.664 3.960 0.011 0.000 0.250 55 G HA3 -0.303 3.664 3.960 0.011 0.000 0.250 55 G C -0.689 173.861 174.900 -0.582 0.000 1.269 55 G CA -0.364 44.322 45.100 -0.690 0.000 0.919 55 G HN 0.176 nan 8.290 nan 0.000 0.574 56 L N 2.184 123.307 121.223 -0.167 0.000 2.410 56 L HA 0.587 4.934 4.340 0.011 0.000 0.273 56 L C 0.557 177.419 176.870 -0.014 0.000 1.144 56 L CA 0.736 55.620 54.840 0.074 0.000 0.863 56 L CB 0.005 42.180 42.059 0.194 0.000 1.140 56 L HN 1.219 nan 8.230 nan 0.000 0.463 57 N N 2.468 121.159 118.700 -0.016 0.000 2.927 57 N HA 0.690 5.437 4.740 0.011 0.000 0.248 57 N C -1.954 173.526 175.510 -0.051 0.000 1.443 57 N CA -1.074 51.953 53.050 -0.039 0.000 0.870 57 N CB 1.587 40.038 38.487 -0.061 0.000 1.444 57 N HN 0.197 nan 8.380 nan 0.000 0.519 58 V N 0.144 120.005 119.914 -0.088 0.000 2.604 58 V HA 0.572 4.699 4.120 0.011 0.000 0.305 58 V C -0.594 175.318 176.094 -0.304 0.000 1.043 58 V CA -0.693 61.497 62.300 -0.184 0.000 0.888 58 V CB 1.604 33.306 31.823 -0.202 0.000 0.995 58 V HN 0.611 nan 8.190 nan 0.000 0.429 59 K N 2.788 122.961 120.400 -0.379 0.000 2.259 59 K HA 0.612 4.939 4.320 0.011 0.000 0.249 59 K C -1.014 175.133 176.600 -0.755 0.000 0.942 59 K CA -0.669 55.330 56.287 -0.480 0.000 0.816 59 K CB 1.796 34.099 32.500 -0.329 0.000 1.155 59 K HN 0.723 nan 8.250 nan 0.000 0.428 60 H N 1.876 120.650 119.070 -0.493 0.000 2.589 60 H HA 0.344 4.906 4.556 0.011 0.000 0.351 60 H C -0.866 174.114 175.328 -0.580 0.000 1.074 60 H CA -0.440 55.386 56.048 -0.370 0.000 1.203 60 H CB 1.216 30.872 29.762 -0.176 0.000 1.558 60 H HN 0.450 nan 8.280 nan 0.000 0.522 61 Y N 0.802 121.160 120.300 0.096 0.000 2.409 61 Y HA 0.219 4.776 4.550 0.012 0.000 0.343 61 Y C 0.452 176.388 175.900 0.061 0.000 0.973 61 Y CA -0.906 57.219 58.100 0.041 0.000 1.064 61 Y CB 2.151 40.587 38.460 -0.040 0.000 1.207 61 Y HN 0.400 nan 8.280 nan 0.000 0.452 62 K N 3.779 124.292 120.400 0.188 0.000 2.258 62 K HA 0.489 4.816 4.320 0.011 0.000 0.284 62 K C -1.154 175.520 176.600 0.123 0.000 1.051 62 K CA -0.092 56.275 56.287 0.133 0.000 0.923 62 K CB 0.379 32.928 32.500 0.081 0.000 1.046 62 K HN 0.657 nan 8.250 nan 0.000 0.474 63 I N 5.736 126.394 120.570 0.148 0.000 2.312 63 I HA 0.282 4.459 4.170 0.011 0.000 0.290 63 I C 0.320 176.479 176.117 0.069 0.000 1.008 63 I CA -0.713 60.674 61.300 0.145 0.000 1.226 63 I CB 1.231 39.399 38.000 0.280 0.000 1.371 63 I HN 0.492 nan 8.210 nan 0.000 0.468 64 R N 4.445 124.819 120.500 -0.209 0.000 2.536 64 R HA 0.516 4.863 4.340 0.011 0.000 0.279 64 R C -0.513 175.552 176.300 -0.392 0.000 1.001 64 R CA -0.997 54.882 56.100 -0.369 0.000 1.027 64 R CB 1.723 31.644 30.300 -0.632 0.000 1.096 64 R HN 0.319 nan 8.270 nan 0.000 0.502 65 K N 2.601 122.826 120.400 -0.292 0.000 2.426 65 K HA 0.311 4.638 4.320 0.011 0.000 0.254 65 K C -1.259 175.186 176.600 -0.259 0.000 0.936 65 K CA -0.393 55.642 56.287 -0.420 0.000 0.801 65 K CB 1.016 33.278 32.500 -0.397 0.000 1.139 65 K HN 0.435 nan 8.250 nan 0.000 0.424 66 L N 3.616 124.719 121.223 -0.200 0.000 2.375 66 L HA 0.264 4.611 4.340 0.011 0.000 0.271 66 L C 1.129 177.944 176.870 -0.092 0.000 1.107 66 L CA -0.395 54.407 54.840 -0.064 0.000 0.806 66 L CB 0.962 43.038 42.059 0.028 0.000 1.146 66 L HN 0.792 nan 8.230 nan 0.000 0.447 67 D N 0.364 120.736 120.400 -0.047 0.000 2.144 67 D HA -0.122 4.525 4.640 0.011 0.000 0.199 67 D C 1.818 178.101 176.300 -0.028 0.000 0.984 67 D CA 1.356 55.334 54.000 -0.037 0.000 0.834 67 D CB 0.367 41.155 40.800 -0.020 0.000 0.955 67 D HN 0.612 nan 8.370 nan 0.000 0.465 68 S N -0.460 115.228 115.700 -0.020 0.000 2.440 68 S HA 0.014 4.491 4.470 0.011 0.000 0.238 68 S C 1.537 176.130 174.600 -0.012 0.000 1.010 68 S CA 0.911 59.105 58.200 -0.011 0.000 0.972 68 S CB 0.160 63.357 63.200 -0.006 0.000 0.774 68 S HN 0.477 nan 8.310 nan 0.000 0.501 69 G N 0.530 109.306 108.800 -0.040 0.000 2.580 69 G HA2 0.186 4.153 3.960 0.011 0.000 0.204 69 G HA3 0.186 4.153 3.960 0.011 0.000 0.204 69 G C -0.107 174.778 174.900 -0.025 0.000 1.107 69 G CA -0.491 44.583 45.100 -0.044 0.000 0.881 69 G HN 0.843 nan 8.290 nan 0.000 0.497 70 G N -1.006 107.742 108.800 -0.087 0.000 2.620 70 G HA2 0.790 4.757 3.960 0.011 0.000 0.301 70 G HA3 0.790 4.757 3.960 0.011 0.000 0.301 70 G C -1.009 173.856 174.900 -0.058 0.000 1.347 70 G CA -1.046 44.081 45.100 0.045 0.000 0.971 70 G HN 0.373 nan 8.290 nan 0.000 0.488 71 F N 0.780 120.878 119.950 0.247 0.000 2.508 71 F HA 0.736 5.268 4.527 0.009 0.000 0.325 71 F C -0.153 175.880 175.800 0.389 0.000 1.090 71 F CA -0.502 57.639 58.000 0.234 0.000 0.945 71 F CB 2.267 41.396 39.000 0.214 0.000 1.156 71 F HN 0.639 nan 8.300 nan 0.000 0.463 72 Y N 0.281 120.798 120.300 0.360 0.000 2.662 72 Y HA 0.570 5.126 4.550 0.010 0.000 0.334 72 Y C -0.890 175.150 175.900 0.233 0.000 1.185 72 Y CA -1.335 56.948 58.100 0.304 0.000 1.074 72 Y CB 0.602 39.156 38.460 0.156 0.000 1.330 72 Y HN 0.435 nan 8.280 nan 0.000 0.458 73 I N 0.487 121.298 120.570 0.402 0.000 2.729 73 I HA 0.054 4.231 4.170 0.011 0.000 0.256 73 I C 0.696 177.023 176.117 0.350 0.000 1.115 73 I CA 0.878 62.317 61.300 0.231 0.000 1.446 73 I CB 0.667 38.689 38.000 0.037 0.000 1.176 73 I HN 0.759 nan 8.210 nan 0.000 0.446 74 T N -0.442 114.330 114.554 0.363 0.000 2.797 74 T HA 0.170 4.527 4.350 0.011 0.000 0.279 74 T C 1.130 175.881 174.700 0.086 0.000 0.991 74 T CA -0.260 61.982 62.100 0.236 0.000 0.979 74 T CB 1.387 70.333 68.868 0.131 0.000 0.943 74 T HN 0.256 nan 8.240 nan 0.000 0.444 75 S N 4.778 120.372 115.700 -0.175 0.000 2.465 75 S HA -0.093 4.384 4.470 0.011 0.000 0.241 75 S C 1.673 176.032 174.600 -0.403 0.000 1.000 75 S CA 0.500 58.288 58.200 -0.688 0.000 0.964 75 S CB -0.315 62.574 63.200 -0.519 0.000 0.763 75 S HN 0.804 nan 8.310 nan 0.000 0.512 76 R N 0.812 121.190 120.500 -0.204 0.000 2.236 76 R HA 0.097 4.444 4.340 0.011 0.000 0.208 76 R C -0.005 176.177 176.300 -0.196 0.000 1.036 76 R CA 0.827 56.828 56.100 -0.166 0.000 1.001 76 R CB -0.234 30.011 30.300 -0.092 0.000 0.896 76 R HN 0.343 nan 8.270 nan 0.000 0.464 77 T N 1.909 116.345 114.554 -0.197 0.000 3.068 77 T HA 0.255 4.612 4.350 0.011 0.000 0.364 77 T C -0.545 173.905 174.700 -0.416 0.000 1.161 77 T CA -0.496 61.410 62.100 -0.323 0.000 1.155 77 T CB 1.513 70.263 68.868 -0.197 0.000 1.060 77 T HN 0.044 nan 8.240 nan 0.000 0.513 78 Q N 1.914 121.358 119.800 -0.594 0.000 2.248 78 Q HA 0.761 5.108 4.340 0.011 0.000 0.263 78 Q C -1.108 174.332 176.000 -0.934 0.000 1.007 78 Q CA -0.878 54.647 55.803 -0.464 0.000 0.877 78 Q CB 1.940 30.549 28.738 -0.215 0.000 1.315 78 Q HN 0.489 nan 8.270 nan 0.000 0.454 79 F N -0.080 119.928 119.950 0.097 0.000 2.603 79 F HA 0.338 4.870 4.527 0.008 0.000 0.317 79 F C 0.928 176.841 175.800 0.189 0.000 1.066 79 F CA -0.973 57.078 58.000 0.085 0.000 0.941 79 F CB 1.238 40.273 39.000 0.059 0.000 1.291 79 F HN 0.405 nan 8.300 nan 0.000 0.472 80 N N 0.062 118.937 118.700 0.291 0.000 2.457 80 N HA -0.020 4.726 4.740 0.011 0.000 0.180 80 N C -0.071 175.657 175.510 0.363 0.000 1.050 80 N CA 0.627 53.835 53.050 0.264 0.000 0.906 80 N CB 0.150 38.732 38.487 0.158 0.000 0.968 80 N HN 0.598 nan 8.380 nan 0.000 0.445 81 S N -1.393 114.487 115.700 0.299 0.000 2.607 81 S HA 0.336 4.813 4.470 0.011 0.000 0.273 81 S C 0.511 174.930 174.600 -0.302 0.000 1.148 81 S CA -0.778 57.443 58.200 0.035 0.000 0.833 81 S CB 1.347 64.559 63.200 0.019 0.000 1.130 81 S HN -0.120 nan 8.310 nan 0.000 0.470 82 L N 1.346 122.065 121.223 -0.840 0.000 2.046 82 L HA 0.039 4.386 4.340 0.011 0.000 0.208 82 L C 2.537 179.262 176.870 -0.241 0.000 1.077 82 L CA 2.076 56.513 54.840 -0.671 0.000 0.747 82 L CB -1.336 40.305 42.059 -0.696 0.000 0.896 82 L HN 0.884 nan 8.230 nan 0.000 0.432 83 Q N -0.812 118.965 119.800 -0.038 0.000 2.096 83 Q HA -0.255 4.092 4.340 0.011 0.000 0.204 83 Q C 2.264 178.239 176.000 -0.042 0.000 0.982 83 Q CA 2.031 57.901 55.803 0.112 0.000 0.850 83 Q CB -0.300 28.532 28.738 0.156 0.000 0.901 83 Q HN 0.589 nan 8.270 nan 0.000 0.422 84 Q N -0.239 119.527 119.800 -0.058 0.000 2.119 84 Q HA -0.075 4.272 4.340 0.011 0.000 0.201 84 Q C 2.057 177.818 176.000 -0.400 0.000 0.972 84 Q CA 0.874 56.636 55.803 -0.068 0.000 0.847 84 Q CB -0.119 28.692 28.738 0.122 0.000 0.903 84 Q HN 0.399 nan 8.270 nan 0.000 0.433 85 L N -0.039 120.841 121.223 -0.572 0.000 2.017 85 L HA -0.183 4.164 4.340 0.011 0.000 0.208 85 L C 2.107 178.656 176.870 -0.534 0.000 1.073 85 L CA 0.988 55.230 54.840 -0.998 0.000 0.745 85 L CB -0.156 41.645 42.059 -0.430 0.000 0.894 85 L HN 0.037 nan 8.230 nan 0.000 0.432 86 V N 0.237 119.887 119.914 -0.440 0.000 2.343 86 V HA -0.298 3.829 4.120 0.011 0.000 0.247 86 V C 2.805 178.690 176.094 -0.349 0.000 1.051 86 V CA 1.713 63.715 62.300 -0.496 0.000 1.036 86 V CB -1.030 30.299 31.823 -0.823 0.000 0.654 86 V HN 0.617 nan 8.190 nan 0.000 0.451 87 A N -1.011 121.664 122.820 -0.242 0.000 1.902 87 A HA -0.276 4.051 4.320 0.011 0.000 0.217 87 A C 2.158 179.662 177.584 -0.132 0.000 1.181 87 A CA 2.110 54.065 52.037 -0.136 0.000 0.623 87 A CB -0.780 18.191 19.000 -0.049 0.000 0.818 87 A HN 0.664 nan 8.150 nan 0.000 0.443 88 Y N -0.984 119.102 120.300 -0.356 0.000 2.145 88 Y HA -0.251 4.305 4.550 0.010 0.000 0.286 88 Y C 1.971 177.678 175.900 -0.322 0.000 1.145 88 Y CA 2.016 59.901 58.100 -0.358 0.000 1.148 88 Y CB -0.374 37.688 38.460 -0.664 0.000 0.981 88 Y HN 0.380 nan 8.280 nan 0.000 0.507 89 Y N -0.626 119.607 120.300 -0.112 0.000 2.632 89 Y HA -0.074 4.483 4.550 0.012 0.000 0.301 89 Y C 2.299 178.045 175.900 -0.257 0.000 1.172 89 Y CA 0.793 58.786 58.100 -0.178 0.000 1.328 89 Y CB -0.028 38.307 38.460 -0.209 0.000 1.016 89 Y HN 0.076 nan 8.280 nan 0.000 0.529 90 S N -0.740 114.859 115.700 -0.168 0.000 2.527 90 S HA -0.019 4.458 4.470 0.011 0.000 0.222 90 S C 1.731 176.234 174.600 -0.163 0.000 0.985 90 S CA 0.564 58.664 58.200 -0.168 0.000 0.921 90 S CB 0.104 63.214 63.200 -0.150 0.000 0.772 90 S HN 0.304 nan 8.310 nan 0.000 0.529 91 K N 0.420 120.686 120.400 -0.224 0.000 2.399 91 K HA 0.223 4.550 4.320 0.011 0.000 0.196 91 K C 0.006 176.264 176.600 -0.570 0.000 1.117 91 K CA 0.481 56.545 56.287 -0.372 0.000 0.965 91 K CB 0.323 32.560 32.500 -0.438 0.000 0.983 91 K HN 0.440 nan 8.250 nan 0.000 0.531 92 H N -0.802 118.012 119.070 -0.426 0.000 2.529 92 H HA 0.387 4.950 4.556 0.011 0.000 0.348 92 H C 0.354 175.584 175.328 -0.163 0.000 1.079 92 H CA -0.241 55.593 56.048 -0.357 0.000 1.198 92 H CB 2.322 31.719 29.762 -0.608 0.000 1.521 92 H HN -0.033 nan 8.280 nan 0.000 0.514 93 A N 2.775 125.588 122.820 -0.012 0.000 1.935 93 A HA -0.080 4.247 4.320 0.011 0.000 0.214 93 A C 0.758 178.403 177.584 0.102 0.000 1.178 93 A CA 1.071 53.109 52.037 0.001 0.000 0.640 93 A CB -0.047 18.901 19.000 -0.087 0.000 0.825 93 A HN 0.899 nan 8.150 nan 0.000 0.447 94 D N -1.827 118.646 120.400 0.121 0.000 3.899 94 D HA -0.228 4.419 4.640 0.011 0.000 0.146 94 D C 1.244 177.598 176.300 0.089 0.000 0.820 94 D CA 2.341 56.433 54.000 0.154 0.000 1.056 94 D CB -1.465 39.519 40.800 0.306 0.000 0.474 94 D HN 0.517 nan 8.370 nan 0.000 0.457 95 G N 0.099 108.945 108.800 0.077 0.000 3.042 95 G HA2 0.387 4.354 3.960 0.011 0.000 0.212 95 G HA3 0.387 4.354 3.960 0.011 0.000 0.212 95 G C 0.689 175.550 174.900 -0.066 0.000 1.166 95 G CA -0.090 45.020 45.100 0.017 0.000 0.767 95 G HN 0.289 nan 8.290 nan 0.000 0.546 96 L N 0.463 121.587 121.223 -0.166 0.000 2.466 96 L HA 0.112 4.459 4.340 0.011 0.000 0.257 96 L C 2.335 179.190 176.870 -0.026 0.000 1.189 96 L CA -0.854 53.803 54.840 -0.306 0.000 0.813 96 L CB 0.988 42.772 42.059 -0.459 0.000 1.118 96 L HN 0.270 nan 8.230 nan 0.000 0.471 97 C N -1.468 117.905 119.300 0.120 0.000 2.432 97 C HA 0.017 4.484 4.460 0.011 0.000 0.282 97 C C 0.861 175.956 174.990 0.175 0.000 1.388 97 C CA 0.155 59.269 59.018 0.160 0.000 1.777 97 C CB -1.249 26.609 27.740 0.196 0.000 1.882 97 C HN 0.844 nan 8.230 nan 0.000 0.520 98 H N 0.355 119.435 119.070 0.017 0.000 3.005 98 H HA 0.312 4.875 4.556 0.011 0.000 0.311 98 H C -0.861 174.452 175.328 -0.025 0.000 1.366 98 H CA -0.436 55.617 56.048 0.008 0.000 1.210 98 H CB 1.294 31.075 29.762 0.031 0.000 1.894 98 H HN 0.476 nan 8.280 nan 0.000 0.520 99 R N 2.935 123.272 120.500 -0.272 0.000 2.694 99 R HA 0.326 4.672 4.340 0.011 0.000 0.268 99 R C -0.392 175.942 176.300 0.057 0.000 1.061 99 R CA -0.533 55.503 56.100 -0.107 0.000 1.133 99 R CB 0.553 30.741 30.300 -0.186 0.000 1.020 99 R HN 0.267 nan 8.270 nan 0.000 0.475 100 L N 2.926 124.092 121.223 -0.095 0.000 2.410 100 L HA 0.089 4.436 4.340 0.011 0.000 0.273 100 L C 1.323 178.192 176.870 -0.001 0.000 1.144 100 L CA -0.033 54.687 54.840 -0.200 0.000 0.863 100 L CB 1.092 42.659 42.059 -0.820 0.000 1.140 100 L HN 1.056 nan 8.230 nan 0.000 0.463 101 T N -2.179 112.488 114.554 0.189 0.000 3.205 101 T HA 0.088 4.445 4.350 0.011 0.000 0.238 101 T C 0.715 175.570 174.700 0.258 0.000 0.974 101 T CA 0.467 62.682 62.100 0.192 0.000 1.246 101 T CB 0.579 69.538 68.868 0.152 0.000 1.007 101 T HN 0.563 nan 8.240 nan 0.000 0.414 102 T N 1.456 116.178 114.554 0.280 0.000 2.893 102 T HA 0.628 4.985 4.350 0.011 0.000 0.293 102 T C -0.698 173.990 174.700 -0.020 0.000 1.027 102 T CA -0.697 61.501 62.100 0.162 0.000 0.988 102 T CB 1.797 70.709 68.868 0.074 0.000 1.043 102 T HN 0.213 nan 8.240 nan 0.000 0.461 103 V N 3.481 123.299 119.914 -0.160 0.000 2.585 103 V HA 0.142 4.269 4.120 0.011 0.000 0.296 103 V C 1.556 177.542 176.094 -0.180 0.000 1.035 103 V CA -0.733 61.328 62.300 -0.398 0.000 1.084 103 V CB 0.239 31.986 31.823 -0.127 0.000 0.953 103 V HN 1.197 nan 8.190 nan 0.000 0.483 104 C N 8.781 127.934 119.300 -0.245 0.000 2.523 104 C HA 0.159 4.626 4.460 0.011 0.000 0.406 104 C C -1.124 173.903 174.990 0.062 0.000 1.449 104 C CA -0.900 58.045 59.018 -0.123 0.000 1.588 104 C CB -0.547 27.015 27.740 -0.297 0.000 2.514 104 C HN 0.825 nan 8.230 nan 0.000 0.606 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.143 63.100 0.071 0.000 0.800 105 P CB 0.000 31.719 31.700 0.032 0.000 0.726