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 1lou_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAA ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPF 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 R N 0.269 120.786 120.500 0.027 0.000 2.739 2 R HA 0.669 5.042 4.340 0.055 0.000 0.271 2 R C -1.228 174.938 176.300 -0.223 0.000 1.010 2 R CA -1.053 54.973 56.100 -0.123 0.000 0.897 2 R CB 3.498 33.669 30.300 -0.216 0.000 1.236 2 R HN 0.668 nan 8.270 nan 0.000 0.466 3 R N 1.308 121.596 120.500 -0.353 0.000 2.407 3 R HA 0.440 4.813 4.340 0.055 0.000 0.303 3 R C -1.369 174.652 176.300 -0.466 0.000 0.981 3 R CA -0.156 55.793 56.100 -0.251 0.000 0.905 3 R CB 0.803 31.029 30.300 -0.123 0.000 1.099 3 R HN 0.467 nan 8.270 nan 0.000 0.459 4 Y N 0.627 120.916 120.300 -0.018 0.000 2.581 4 Y HA 0.312 4.890 4.550 0.047 0.000 0.345 4 Y C -0.439 175.409 175.900 -0.086 0.000 1.036 4 Y CA -0.916 57.165 58.100 -0.032 0.000 1.042 4 Y CB 2.312 40.743 38.460 -0.048 0.000 1.289 4 Y HN 0.476 nan 8.280 nan 0.000 0.471 5 E N 1.287 121.548 120.200 0.103 0.000 2.166 5 E HA 0.575 4.958 4.350 0.055 0.000 0.275 5 E C -1.443 175.105 176.600 -0.086 0.000 0.941 5 E CA -0.831 55.499 56.400 -0.117 0.000 0.784 5 E CB 2.232 31.959 29.700 0.044 0.000 1.115 5 E HN 0.220 nan 8.360 nan 0.000 0.399 6 V N 4.005 123.800 119.914 -0.199 0.000 2.384 6 V HA 0.233 4.386 4.120 0.055 0.000 0.287 6 V C -0.275 175.812 176.094 -0.011 0.000 1.020 6 V CA -0.867 61.381 62.300 -0.085 0.000 0.850 6 V CB 1.123 32.875 31.823 -0.118 0.000 0.987 6 V HN 0.636 nan 8.190 nan 0.000 0.436 7 N N 5.722 124.455 118.700 0.055 0.000 2.424 7 N HA 0.605 5.378 4.740 0.055 0.000 0.271 7 N C -1.041 174.497 175.510 0.048 0.000 0.985 7 N CA -0.320 52.814 53.050 0.139 0.000 0.921 7 N CB 2.605 41.205 38.487 0.187 0.000 1.149 7 N HN 0.510 nan 8.380 nan 0.000 0.492 8 I N 1.908 122.509 120.570 0.052 0.000 2.465 8 I HA 0.340 4.543 4.170 0.055 0.000 0.291 8 I C -0.317 175.697 176.117 -0.172 0.000 1.014 8 I CA -0.977 60.305 61.300 -0.029 0.000 1.093 8 I CB 2.199 40.236 38.000 0.063 0.000 1.267 8 I HN 0.000 nan 8.210 nan 0.000 0.431 9 V N 6.989 126.742 119.914 -0.268 0.000 2.459 9 V HA 0.512 4.665 4.120 0.055 0.000 0.295 9 V C 0.008 176.018 176.094 -0.141 0.000 1.029 9 V CA -0.505 61.551 62.300 -0.407 0.000 0.874 9 V CB 1.803 33.285 31.823 -0.568 0.000 0.985 9 V HN 0.482 nan 8.190 nan 0.000 0.438 10 L N 2.624 123.832 121.223 -0.025 0.000 2.303 10 L HA 0.570 4.943 4.340 0.055 0.000 0.266 10 L C 0.321 177.222 176.870 0.051 0.000 1.011 10 L CA -0.981 53.877 54.840 0.030 0.000 0.818 10 L CB 1.512 43.615 42.059 0.074 0.000 1.326 10 L HN 0.592 nan 8.230 nan 0.000 0.435 11 N N 3.148 121.863 118.700 0.025 0.000 2.365 11 N HA -0.030 4.743 4.740 0.055 0.000 0.265 11 N C -1.662 173.880 175.510 0.053 0.000 1.288 11 N CA -0.983 52.084 53.050 0.027 0.000 0.869 11 N CB 0.859 39.349 38.487 0.006 0.000 1.071 11 N HN 0.344 nan 8.380 nan 0.000 0.480 12 P HA -0.068 nan 4.420 nan 0.000 0.226 12 P C -0.175 177.164 177.300 0.066 0.000 1.153 12 P CA 0.906 64.079 63.100 0.122 0.000 0.777 12 P CB 0.317 32.089 31.700 0.120 0.000 0.794 13 N N -0.067 118.651 118.700 0.030 0.000 2.322 13 N HA 0.132 4.905 4.740 0.055 0.000 0.216 13 N C 0.514 176.016 175.510 -0.013 0.000 1.144 13 N CA 0.045 53.103 53.050 0.013 0.000 0.830 13 N CB 0.226 38.721 38.487 0.013 0.000 1.034 13 N HN 0.291 nan 8.380 nan 0.000 0.484 14 L N 0.643 121.841 121.223 -0.042 0.000 2.395 14 L HA 0.169 4.542 4.340 0.055 0.000 0.269 14 L C 0.739 177.564 176.870 -0.075 0.000 1.133 14 L CA -0.407 54.394 54.840 -0.066 0.000 0.812 14 L CB 0.635 42.632 42.059 -0.104 0.000 1.125 14 L HN -0.089 nan 8.230 nan 0.000 0.452 15 D N 0.648 121.013 120.400 -0.057 0.000 2.371 15 D HA -0.018 4.655 4.640 0.055 0.000 0.242 15 D C 0.911 177.167 176.300 -0.074 0.000 1.218 15 D CA -0.125 53.844 54.000 -0.052 0.000 0.945 15 D CB 0.808 41.587 40.800 -0.036 0.000 1.137 15 D HN 0.557 nan 8.370 nan 0.000 0.464 16 Q N -0.161 119.604 119.800 -0.059 0.000 2.167 16 Q HA -0.117 4.256 4.340 0.055 0.000 0.202 16 Q C 1.803 177.773 176.000 -0.051 0.000 0.970 16 Q CA 1.330 57.095 55.803 -0.063 0.000 0.855 16 Q CB -0.172 28.544 28.738 -0.036 0.000 0.911 16 Q HN 0.182 nan 8.270 nan 0.000 0.438 17 S N 0.670 116.348 115.700 -0.037 0.000 2.353 17 S HA -0.215 4.288 4.470 0.055 0.000 0.222 17 S C 2.007 176.588 174.600 -0.032 0.000 1.035 17 S CA 1.686 59.870 58.200 -0.028 0.000 1.025 17 S CB -0.156 63.031 63.200 -0.021 0.000 0.902 17 S HN 0.540 nan 8.310 nan 0.000 0.440 18 Q N 0.179 119.955 119.800 -0.040 0.000 2.079 18 Q HA -0.049 4.324 4.340 0.055 0.000 0.200 18 Q C 2.236 178.204 176.000 -0.053 0.000 0.974 18 Q CA 0.996 56.775 55.803 -0.041 0.000 0.840 18 Q CB -0.309 28.404 28.738 -0.043 0.000 0.898 18 Q HN 0.397 nan 8.270 nan 0.000 0.430 19 L N 0.867 122.039 121.223 -0.085 0.000 2.012 19 L HA -0.188 4.185 4.340 0.055 0.000 0.210 19 L C 2.224 179.059 176.870 -0.057 0.000 1.073 19 L CA 2.181 56.952 54.840 -0.116 0.000 0.748 19 L CB -1.151 40.780 42.059 -0.213 0.000 0.891 19 L HN 0.209 nan 8.230 nan 0.000 0.431 20 A N -0.180 122.615 122.820 -0.041 0.000 1.908 20 A HA -0.255 4.098 4.320 0.055 0.000 0.218 20 A C 2.218 179.802 177.584 -0.000 0.000 1.181 20 A CA 1.862 53.893 52.037 -0.011 0.000 0.627 20 A CB -0.806 18.188 19.000 -0.010 0.000 0.818 20 A HN 0.504 nan 8.150 nan 0.000 0.445 21 L N -0.148 121.070 121.223 -0.009 0.000 2.017 21 L HA -0.146 4.227 4.340 0.055 0.000 0.208 21 L C 2.197 179.068 176.870 0.002 0.000 1.073 21 L CA 2.384 57.222 54.840 -0.003 0.000 0.745 21 L CB -0.650 41.403 42.059 -0.009 0.000 0.894 21 L HN 0.363 nan 8.230 nan 0.000 0.432 22 E N 0.265 120.464 120.200 -0.002 0.000 2.085 22 E HA -0.247 4.136 4.350 0.055 0.000 0.194 22 E C 2.182 178.800 176.600 0.030 0.000 0.994 22 E CA 1.443 57.847 56.400 0.006 0.000 0.801 22 E CB -0.248 29.452 29.700 -0.001 0.000 0.743 22 E HN 0.593 nan 8.360 nan 0.000 0.453 23 K N 0.659 121.091 120.400 0.053 0.000 2.097 23 K HA -0.137 4.216 4.320 0.055 0.000 0.206 23 K C 2.186 178.833 176.600 0.079 0.000 1.049 23 K CA 1.006 57.356 56.287 0.106 0.000 0.933 23 K CB -0.059 32.510 32.500 0.115 0.000 0.717 23 K HN 0.123 nan 8.250 nan 0.000 0.442 24 E N 0.778 121.005 120.200 0.045 0.000 2.072 24 E HA -0.130 4.253 4.350 0.055 0.000 0.191 24 E C 1.937 178.547 176.600 0.017 0.000 0.985 24 E CA 0.830 57.249 56.400 0.032 0.000 0.801 24 E CB 0.042 29.753 29.700 0.019 0.000 0.750 24 E HN 0.240 nan 8.360 nan 0.000 0.452 25 I N 0.668 121.244 120.570 0.009 0.000 2.179 25 I HA -0.286 3.917 4.170 0.055 0.000 0.242 25 I C 2.245 178.352 176.117 -0.016 0.000 1.088 25 I CA 0.967 62.266 61.300 -0.002 0.000 1.357 25 I CB -0.220 37.777 38.000 -0.004 0.000 1.051 25 I HN 0.154 nan 8.210 nan 0.000 0.409 26 I N 0.101 120.654 120.570 -0.029 0.000 2.127 26 I HA -0.341 3.862 4.170 0.055 0.000 0.241 26 I C 2.755 178.801 176.117 -0.117 0.000 1.075 26 I CA 1.425 62.664 61.300 -0.103 0.000 1.334 26 I CB -0.481 37.432 38.000 -0.145 0.000 1.040 26 I HN 0.336 nan 8.210 nan 0.000 0.405 27 Q N 0.570 120.341 119.800 -0.048 0.000 2.096 27 Q HA -0.269 4.104 4.340 0.055 0.000 0.204 27 Q C 2.355 178.349 176.000 -0.010 0.000 0.982 27 Q CA 1.785 57.579 55.803 -0.015 0.000 0.850 27 Q CB -0.259 28.510 28.738 0.051 0.000 0.901 27 Q HN 0.447 nan 8.270 nan 0.000 0.422 28 R N -0.197 120.301 120.500 -0.003 0.000 2.081 28 R HA -0.128 4.245 4.340 0.055 0.000 0.235 28 R C 2.123 178.427 176.300 0.006 0.000 1.131 28 R CA 1.340 57.439 56.100 -0.002 0.000 0.960 28 R CB -0.234 30.064 30.300 -0.003 0.000 0.856 28 R HN 0.202 nan 8.270 nan 0.000 0.436 29 A N 0.814 123.645 122.820 0.017 0.000 1.902 29 A HA -0.105 4.248 4.320 0.055 0.000 0.217 29 A C 2.384 180.055 177.584 0.144 0.000 1.181 29 A CA 1.707 53.800 52.037 0.092 0.000 0.623 29 A CB -0.805 18.239 19.000 0.074 0.000 0.818 29 A HN 0.567 nan 8.150 nan 0.000 0.443 30 A N -0.199 122.635 122.820 0.025 0.000 1.877 30 A HA -0.185 4.168 4.320 0.055 0.000 0.216 30 A C 1.915 179.531 177.584 0.052 0.000 1.186 30 A CA 1.695 53.739 52.037 0.012 0.000 0.620 30 A CB -0.584 18.365 19.000 -0.085 0.000 0.822 30 A HN 0.630 nan 8.150 nan 0.000 0.443 31 E N -0.151 120.062 120.200 0.023 0.000 2.110 31 E HA -0.166 4.217 4.350 0.055 0.000 0.193 31 E C 1.670 178.265 176.600 -0.007 0.000 0.988 31 E CA 0.994 57.402 56.400 0.012 0.000 0.804 31 E CB -0.177 29.525 29.700 0.002 0.000 0.745 31 E HN 0.526 nan 8.360 nan 0.000 0.458 32 N N -0.122 118.560 118.700 -0.031 0.000 2.309 32 N HA -0.117 4.656 4.740 0.055 0.000 0.182 32 N C 0.723 176.072 175.510 -0.268 0.000 1.018 32 N CA 0.943 53.901 53.050 -0.154 0.000 0.876 32 N CB 0.069 38.428 38.487 -0.213 0.000 0.972 32 N HN 0.251 nan 8.380 nan 0.000 0.434 33 Y N -0.292 119.984 120.300 -0.040 0.000 2.493 33 Y HA 0.263 4.848 4.550 0.058 0.000 0.275 33 Y C 1.566 177.448 175.900 -0.030 0.000 1.183 33 Y CA 0.124 58.200 58.100 -0.040 0.000 1.258 33 Y CB 0.242 38.668 38.460 -0.057 0.000 1.108 33 Y HN 0.061 nan 8.280 nan 0.000 0.521 34 G N -0.127 108.712 108.800 0.065 0.000 2.141 34 G HA2 -0.203 3.790 3.960 0.055 0.000 0.242 34 G HA3 -0.203 3.790 3.960 0.055 0.000 0.242 34 G C 0.280 175.211 174.900 0.052 0.000 0.982 34 G CA -0.058 45.071 45.100 0.047 0.000 0.662 34 G HN 0.596 nan 8.290 nan 0.000 0.527 35 A N -0.037 122.815 122.820 0.054 0.000 2.354 35 A HA 0.788 5.141 4.320 0.055 0.000 0.269 35 A C 0.626 178.231 177.584 0.035 0.000 1.109 35 A CA -0.224 51.840 52.037 0.044 0.000 0.800 35 A CB 0.444 19.459 19.000 0.025 0.000 1.045 35 A HN 0.458 nan 8.150 nan 0.000 0.489 36 R N 1.364 121.888 120.500 0.039 0.000 2.207 36 R HA 0.405 4.778 4.340 0.055 0.000 0.334 36 R C -1.136 175.189 176.300 0.042 0.000 1.013 36 R CA -0.497 55.625 56.100 0.037 0.000 0.858 36 R CB 1.433 31.755 30.300 0.037 0.000 1.094 36 R HN 0.466 nan 8.270 nan 0.000 0.457 37 V N 4.354 124.297 119.914 0.048 0.000 2.405 37 V HA 0.011 4.165 4.120 0.055 0.000 0.264 37 V C 0.954 177.086 176.094 0.063 0.000 1.048 37 V CA 0.341 62.683 62.300 0.071 0.000 0.966 37 V CB 0.844 32.731 31.823 0.108 0.000 1.015 37 V HN 0.858 nan 8.190 nan 0.000 0.477 38 E N 3.356 123.588 120.200 0.053 0.000 2.276 38 E HA 0.131 4.514 4.350 0.055 0.000 0.193 38 E C 0.627 177.258 176.600 0.051 0.000 0.983 38 E CA 0.317 56.750 56.400 0.054 0.000 0.861 38 E CB 0.656 30.396 29.700 0.066 0.000 0.817 38 E HN 0.584 nan 8.360 nan 0.000 0.485 39 K N 0.423 120.844 120.400 0.034 0.000 2.572 39 K HA 0.319 4.673 4.320 0.055 0.000 0.263 39 K C -1.999 174.585 176.600 -0.025 0.000 0.932 39 K CA -0.406 55.895 56.287 0.023 0.000 0.838 39 K CB 2.263 34.802 32.500 0.066 0.000 1.366 39 K HN -0.178 nan 8.250 nan 0.000 0.425 40 V N 2.822 122.696 119.914 -0.067 0.000 2.577 40 V HA 0.479 4.632 4.120 0.055 0.000 0.303 40 V C -0.967 175.061 176.094 -0.112 0.000 1.042 40 V CA -0.857 61.288 62.300 -0.259 0.000 0.872 40 V CB 1.740 33.378 31.823 -0.308 0.000 0.998 40 V HN 0.681 nan 8.190 nan 0.000 0.423 41 E N 2.603 122.785 120.200 -0.029 0.000 2.210 41 E HA 0.412 4.795 4.350 0.055 0.000 0.266 41 E C -0.739 175.851 176.600 -0.017 0.000 0.883 41 E CA -0.546 55.842 56.400 -0.019 0.000 0.761 41 E CB 2.587 32.260 29.700 -0.044 0.000 1.156 41 E HN 0.675 nan 8.360 nan 0.000 0.412 42 E N 3.223 123.418 120.200 -0.009 0.000 2.052 42 E HA 0.072 4.455 4.350 0.055 0.000 0.283 42 E C 0.611 177.184 176.600 -0.044 0.000 1.071 42 E CA -0.228 56.197 56.400 0.041 0.000 0.851 42 E CB 0.815 30.593 29.700 0.129 0.000 1.066 42 E HN 0.193 nan 8.360 nan 0.000 0.396 43 L N 2.655 123.831 121.223 -0.077 0.000 2.131 43 L HA 0.083 4.456 4.340 0.055 0.000 0.206 43 L C 1.275 177.983 176.870 -0.271 0.000 1.087 43 L CA 1.611 56.369 54.840 -0.137 0.000 0.767 43 L CB -0.928 41.089 42.059 -0.070 0.000 0.917 43 L HN 0.817 nan 8.230 nan 0.000 0.441 44 G N -1.083 107.373 108.800 -0.573 0.000 2.548 44 G HA2 -0.196 3.797 3.960 0.055 0.000 0.208 44 G HA3 -0.196 3.797 3.960 0.055 0.000 0.208 44 G C -0.596 173.982 174.900 -0.536 0.000 1.308 44 G CA -0.465 44.141 45.100 -0.824 0.000 0.924 44 G HN 0.067 nan 8.290 nan 0.000 0.540 45 L N 0.862 121.930 121.223 -0.259 0.000 2.367 45 L HA 0.605 4.978 4.340 0.055 0.000 0.275 45 L C 1.086 177.876 176.870 -0.133 0.000 1.129 45 L CA -0.074 54.722 54.840 -0.073 0.000 0.839 45 L CB 0.678 42.756 42.059 0.031 0.000 1.133 45 L HN 0.569 nan 8.230 nan 0.000 0.453 46 R N 1.823 122.245 120.500 -0.129 0.000 2.808 46 R HA 0.507 4.880 4.340 0.055 0.000 0.272 46 R C -0.980 175.280 176.300 -0.067 0.000 0.995 46 R CA -1.228 54.720 56.100 -0.254 0.000 0.917 46 R CB 2.090 31.932 30.300 -0.763 0.000 1.217 46 R HN 0.353 nan 8.270 nan 0.000 0.471 47 R N 1.958 122.414 120.500 -0.073 0.000 2.298 47 R HA 0.241 4.614 4.340 0.055 0.000 0.310 47 R C -0.647 175.658 176.300 0.009 0.000 1.068 47 R CA -0.061 56.032 56.100 -0.012 0.000 0.957 47 R CB 0.238 30.526 30.300 -0.021 0.000 1.003 47 R HN 0.493 nan 8.270 nan 0.000 0.454 48 L N 3.861 125.110 121.223 0.044 0.000 2.453 48 L HA 0.254 4.627 4.340 0.055 0.000 0.261 48 L C 1.428 178.288 176.870 -0.016 0.000 1.179 48 L CA -0.005 54.850 54.840 0.026 0.000 0.813 48 L CB 0.962 42.985 42.059 -0.060 0.000 1.110 48 L HN 0.893 nan 8.230 nan 0.000 0.466 49 A N 2.189 124.985 122.820 -0.040 0.000 2.015 49 A HA -0.066 4.287 4.320 0.055 0.000 0.219 49 A C 0.267 177.941 177.584 0.149 0.000 1.163 49 A CA 1.260 53.330 52.037 0.054 0.000 0.646 49 A CB -0.374 18.691 19.000 0.108 0.000 0.806 49 A HN 0.699 nan 8.150 nan 0.000 0.448 50 Y N -3.967 116.365 120.300 0.053 0.000 2.552 50 Y HA 0.664 5.243 4.550 0.047 0.000 0.337 50 Y C -3.335 172.591 175.900 0.043 0.000 1.094 50 Y CA -3.802 54.322 58.100 0.040 0.000 1.028 50 Y CB 0.325 38.804 38.460 0.031 0.000 1.321 50 Y HN -0.155 nan 8.280 nan 0.000 0.456 51 P HA 0.314 nan 4.420 nan 0.000 0.271 51 P C -0.696 176.668 177.300 0.107 0.000 1.216 51 P CA 0.284 63.430 63.100 0.077 0.000 0.776 51 P CB 1.248 32.998 31.700 0.083 0.000 0.881 52 I N 1.254 121.844 120.570 0.033 0.000 2.436 52 I HA 0.425 4.628 4.170 0.055 0.000 0.289 52 I C 0.399 176.538 176.117 0.036 0.000 1.010 52 I CA -0.989 60.337 61.300 0.045 0.000 1.098 52 I CB 1.679 39.670 38.000 -0.015 0.000 1.266 52 I HN 0.492 nan 8.210 nan 0.000 0.434 53 A N 5.295 128.142 122.820 0.045 0.000 2.822 53 A HA -0.245 4.108 4.320 0.055 0.000 0.287 53 A C 1.179 178.783 177.584 0.032 0.000 1.479 53 A CA 1.097 53.154 52.037 0.032 0.000 0.779 53 A CB -1.409 17.603 19.000 0.021 0.000 1.022 53 A HN 0.867 nan 8.150 nan 0.000 0.532 54 K N -1.600 118.825 120.400 0.041 0.000 3.274 54 K HA -0.173 4.180 4.320 0.055 0.000 0.300 54 K C -0.570 176.051 176.600 0.035 0.000 1.230 54 K CA 1.735 58.045 56.287 0.039 0.000 0.884 54 K CB -1.540 30.979 32.500 0.031 0.000 1.242 54 K HN 0.869 nan 8.250 nan 0.000 0.467 55 D N -0.131 120.288 120.400 0.033 0.000 2.278 55 D HA 0.229 4.902 4.640 0.055 0.000 0.245 55 D C -1.577 174.742 176.300 0.032 0.000 1.052 55 D CA -1.522 52.496 54.000 0.032 0.000 0.834 55 D CB 1.506 42.325 40.800 0.031 0.000 1.194 55 D HN -0.069 nan 8.370 nan 0.000 0.481 56 P HA -0.005 nan 4.420 nan 0.000 0.255 56 P C -0.094 177.228 177.300 0.037 0.000 1.248 56 P CA 0.418 63.537 63.100 0.032 0.000 0.807 56 P CB 0.735 32.455 31.700 0.033 0.000 1.150 57 Q N -0.918 118.913 119.800 0.051 0.000 2.528 57 Q HA 0.740 5.113 4.340 0.055 0.000 0.289 57 Q C -0.883 175.186 176.000 0.116 0.000 1.091 57 Q CA -1.088 54.765 55.803 0.083 0.000 0.797 57 Q CB 2.094 30.876 28.738 0.072 0.000 1.466 57 Q HN -0.102 nan 8.270 nan 0.000 0.436 58 G N -0.262 108.665 108.800 0.213 0.000 2.690 58 G HA2 0.416 4.409 3.960 0.055 0.000 0.291 58 G HA3 0.416 4.409 3.960 0.055 0.000 0.291 58 G C -2.444 172.661 174.900 0.342 0.000 1.403 58 G CA -0.699 44.523 45.100 0.205 0.000 0.864 58 G HN 0.509 nan 8.290 nan 0.000 0.480 59 Y N 0.797 121.185 120.300 0.146 0.000 2.341 59 Y HA 0.668 5.253 4.550 0.058 0.000 0.340 59 Y C -0.932 175.098 175.900 0.216 0.000 0.997 59 Y CA -0.910 57.306 58.100 0.193 0.000 1.149 59 Y CB 0.708 39.224 38.460 0.093 0.000 1.171 59 Y HN 0.279 nan 8.280 nan 0.000 0.494 60 F N 6.258 126.068 119.950 -0.233 0.000 2.404 60 F HA 0.548 5.100 4.527 0.042 0.000 0.339 60 F C -0.612 175.186 175.800 -0.003 0.000 1.105 60 F CA -0.782 57.182 58.000 -0.060 0.000 1.087 60 F CB 1.004 39.957 39.000 -0.078 0.000 1.143 60 F HN 0.306 nan 8.300 nan 0.000 0.491 61 L N 2.057 123.414 121.223 0.225 0.000 2.370 61 L HA 0.493 4.866 4.340 0.055 0.000 0.266 61 L C -1.495 175.544 176.870 0.282 0.000 1.002 61 L CA -0.830 54.141 54.840 0.218 0.000 0.818 61 L CB 2.499 44.719 42.059 0.268 0.000 1.325 61 L HN 0.715 nan 8.230 nan 0.000 0.418 62 W N 2.173 123.438 121.300 -0.059 0.000 2.883 62 W HA 0.619 5.299 4.660 0.033 0.000 0.335 62 W C -1.843 174.561 176.519 -0.191 0.000 1.083 62 W CA -0.478 56.867 57.345 0.001 0.000 1.233 62 W CB 1.303 30.769 29.460 0.010 0.000 1.412 62 W HN 0.212 nan 8.180 nan 0.000 0.490 63 Y N 3.317 123.268 120.300 -0.583 0.000 2.462 63 Y HA 0.336 4.917 4.550 0.051 0.000 0.346 63 Y C -0.258 175.002 175.900 -1.067 0.000 0.976 63 Y CA -1.083 56.667 58.100 -0.584 0.000 1.044 63 Y CB 2.447 40.735 38.460 -0.287 0.000 1.230 63 Y HN 0.410 nan 8.280 nan 0.000 0.455 64 Q N 3.224 122.629 119.800 -0.659 0.000 2.347 64 Q HA 0.684 5.057 4.340 0.055 0.000 0.262 64 Q C -1.569 174.370 176.000 -0.101 0.000 0.980 64 Q CA -0.832 54.724 55.803 -0.413 0.000 0.867 64 Q CB 1.279 29.921 28.738 -0.159 0.000 1.242 64 Q HN 0.651 nan 8.270 nan 0.000 0.453 65 V N 0.599 120.488 119.914 -0.042 0.000 2.823 65 V HA 0.635 4.788 4.120 0.055 0.000 0.312 65 V C -0.984 175.148 176.094 0.063 0.000 1.072 65 V CA -0.940 61.375 62.300 0.025 0.000 0.937 65 V CB 1.913 33.750 31.823 0.024 0.000 1.013 65 V HN 0.873 nan 8.190 nan 0.000 0.430 66 E N 4.639 124.876 120.200 0.061 0.000 2.129 66 E HA 0.753 5.136 4.350 0.055 0.000 0.268 66 E C -0.729 175.925 176.600 0.090 0.000 0.900 66 E CA -0.667 55.772 56.400 0.065 0.000 0.755 66 E CB 1.458 31.181 29.700 0.039 0.000 1.117 66 E HN 0.935 nan 8.360 nan 0.000 0.410 67 M N 1.749 121.434 119.600 0.141 0.000 2.773 67 M HA 0.596 5.109 4.480 0.055 0.000 0.270 67 M C -2.883 173.504 176.300 0.145 0.000 1.238 67 M CA -2.366 53.007 55.300 0.122 0.000 0.832 67 M CB 2.055 34.715 32.600 0.099 0.000 1.672 67 M HN 0.028 nan 8.290 nan 0.000 0.480 68 P HA 0.109 nan 4.420 nan 0.000 0.271 68 P C -0.171 177.192 177.300 0.105 0.000 1.220 68 P CA 0.091 63.246 63.100 0.093 0.000 0.768 68 P CB 0.525 32.263 31.700 0.063 0.000 0.848 69 E N 3.217 123.501 120.200 0.139 0.000 2.160 69 E HA -0.286 4.097 4.350 0.055 0.000 0.195 69 E C 0.893 177.510 176.600 0.027 0.000 0.991 69 E CA 1.434 57.912 56.400 0.131 0.000 0.810 69 E CB -0.535 29.269 29.700 0.173 0.000 0.742 69 E HN 0.444 nan 8.360 nan 0.000 0.466 70 D N 0.334 120.751 120.400 0.029 0.000 2.371 70 D HA -0.151 4.523 4.640 0.055 0.000 0.221 70 D C 1.460 177.757 176.300 -0.005 0.000 0.986 70 D CA 0.460 54.466 54.000 0.010 0.000 0.899 70 D CB -0.087 40.725 40.800 0.021 0.000 0.902 70 D HN 0.157 nan 8.370 nan 0.000 0.530 71 R N 0.087 120.581 120.500 -0.010 0.000 2.365 71 R HA 0.192 4.565 4.340 0.055 0.000 0.223 71 R C 2.061 178.277 176.300 -0.140 0.000 0.899 71 R CA -0.022 56.071 56.100 -0.011 0.000 1.059 71 R CB 0.171 30.522 30.300 0.086 0.000 1.086 71 R HN 0.130 nan 8.270 nan 0.000 0.522 72 V N 2.011 121.812 119.914 -0.190 0.000 2.287 72 V HA -0.270 3.883 4.120 0.055 0.000 0.248 72 V C 2.318 178.234 176.094 -0.296 0.000 1.053 72 V CA 1.936 64.042 62.300 -0.323 0.000 1.027 72 V CB -0.603 30.898 31.823 -0.537 0.000 0.646 72 V HN 0.441 nan 8.190 nan 0.000 0.447 73 N N -0.114 118.454 118.700 -0.220 0.000 2.166 73 N HA -0.202 4.571 4.740 0.055 0.000 0.186 73 N C 1.487 176.867 175.510 -0.216 0.000 1.019 73 N CA 1.534 54.472 53.050 -0.185 0.000 0.856 73 N CB -0.036 38.379 38.487 -0.120 0.000 0.993 73 N HN 0.490 nan 8.380 nan 0.000 0.426 74 D N 1.044 121.299 120.400 -0.242 0.000 2.144 74 D HA -0.141 4.532 4.640 0.055 0.000 0.200 74 D C 2.017 177.933 176.300 -0.640 0.000 0.978 74 D CA 0.417 54.232 54.000 -0.307 0.000 0.833 74 D CB -0.244 40.452 40.800 -0.173 0.000 0.961 74 D HN 0.260 nan 8.370 nan 0.000 0.470 75 L N 1.247 121.971 121.223 -0.833 0.000 2.017 75 L HA -0.079 4.294 4.340 0.055 0.000 0.208 75 L C 2.193 178.803 176.870 -0.432 0.000 1.073 75 L CA 1.848 56.184 54.840 -0.838 0.000 0.745 75 L CB -0.839 40.871 42.059 -0.582 0.000 0.894 75 L HN -0.037 nan 8.230 nan 0.000 0.432 76 A N -0.352 122.275 122.820 -0.322 0.000 1.908 76 A HA -0.258 4.095 4.320 0.055 0.000 0.218 76 A C 2.423 179.902 177.584 -0.174 0.000 1.181 76 A CA 2.040 53.947 52.037 -0.217 0.000 0.627 76 A CB -0.585 18.308 19.000 -0.179 0.000 0.818 76 A HN 0.537 nan 8.150 nan 0.000 0.445 77 R N -0.934 119.460 120.500 -0.177 0.000 2.075 77 R HA -0.136 4.237 4.340 0.055 0.000 0.232 77 R C 2.292 178.529 176.300 -0.105 0.000 1.126 77 R CA 1.543 57.570 56.100 -0.121 0.000 0.963 77 R CB -0.261 29.976 30.300 -0.105 0.000 0.858 77 R HN 0.696 nan 8.270 nan 0.000 0.435 78 E N 1.071 121.183 120.200 -0.147 0.000 2.110 78 E HA -0.146 4.237 4.350 0.055 0.000 0.193 78 E C 1.756 178.316 176.600 -0.068 0.000 0.988 78 E CA 1.109 57.467 56.400 -0.071 0.000 0.804 78 E CB -0.113 29.574 29.700 -0.021 0.000 0.745 78 E HN 0.261 nan 8.360 nan 0.000 0.458 79 L N -0.081 121.075 121.223 -0.112 0.000 2.093 79 L HA -0.067 4.306 4.340 0.055 0.000 0.208 79 L C 2.537 179.365 176.870 -0.069 0.000 1.085 79 L CA 1.179 55.963 54.840 -0.093 0.000 0.755 79 L CB -0.352 41.631 42.059 -0.126 0.000 0.904 79 L HN 0.071 nan 8.230 nan 0.000 0.435 80 R N 0.475 120.934 120.500 -0.069 0.000 2.280 80 R HA -0.068 4.305 4.340 0.055 0.000 0.207 80 R C 2.101 178.380 176.300 -0.035 0.000 1.043 80 R CA 0.986 57.055 56.100 -0.051 0.000 1.006 80 R CB -0.314 29.956 30.300 -0.049 0.000 0.885 80 R HN 0.517 nan 8.270 nan 0.000 0.467 81 I N -1.824 118.727 120.570 -0.032 0.000 3.251 81 I HA 0.047 4.250 4.170 0.055 0.000 0.277 81 I C 0.341 176.448 176.117 -0.017 0.000 1.268 81 I CA 0.091 61.378 61.300 -0.021 0.000 1.449 81 I CB 0.087 38.078 38.000 -0.015 0.000 1.083 81 I HN -0.190 nan 8.210 nan 0.000 0.464 82 R N 2.349 122.837 120.500 -0.020 0.000 2.490 82 R HA 0.082 4.455 4.340 0.055 0.000 0.280 82 R C 0.430 176.721 176.300 -0.015 0.000 1.077 82 R CA -0.063 56.027 56.100 -0.016 0.000 1.065 82 R CB 0.546 30.835 30.300 -0.018 0.000 1.003 82 R HN 0.263 nan 8.270 nan 0.000 0.470 83 D N 1.197 121.590 120.400 -0.011 0.000 2.219 83 D HA -0.100 4.573 4.640 0.055 0.000 0.205 83 D C 0.814 177.108 176.300 -0.010 0.000 0.970 83 D CA 1.038 55.033 54.000 -0.009 0.000 0.851 83 D CB 0.289 41.086 40.800 -0.006 0.000 0.943 83 D HN 0.390 nan 8.370 nan 0.000 0.488 84 N N 0.279 118.972 118.700 -0.011 0.000 2.515 84 N HA -0.033 4.740 4.740 0.055 0.000 0.185 84 N C 0.028 175.530 175.510 -0.013 0.000 1.109 84 N CA 0.093 53.136 53.050 -0.011 0.000 0.903 84 N CB 0.712 39.191 38.487 -0.013 0.000 0.969 84 N HN 0.021 nan 8.380 nan 0.000 0.450 85 V N 2.405 122.308 119.914 -0.019 0.000 2.408 85 V HA 0.157 4.310 4.120 0.055 0.000 0.267 85 V C 1.364 177.437 176.094 -0.035 0.000 1.047 85 V CA -0.203 62.080 62.300 -0.029 0.000 0.937 85 V CB 1.526 33.328 31.823 -0.035 0.000 0.999 85 V HN 0.076 nan 8.190 nan 0.000 0.472 86 R N 3.394 123.865 120.500 -0.049 0.000 2.189 86 R HA 0.281 4.655 4.340 0.055 0.000 0.203 86 R C 0.836 177.100 176.300 -0.060 0.000 1.012 86 R CA 0.256 56.327 56.100 -0.048 0.000 1.015 86 R CB 0.452 30.715 30.300 -0.062 0.000 0.938 86 R HN 0.572 nan 8.270 nan 0.000 0.472 87 R N 0.087 120.533 120.500 -0.091 0.000 2.594 87 R HA 0.346 4.719 4.340 0.055 0.000 0.265 87 R C -1.878 174.367 176.300 -0.091 0.000 1.070 87 R CA -0.345 55.703 56.100 -0.086 0.000 0.909 87 R CB 2.101 32.325 30.300 -0.127 0.000 1.243 87 R HN -0.171 nan 8.270 nan 0.000 0.455 88 V N 4.787 124.664 119.914 -0.061 0.000 2.638 88 V HA 0.584 4.737 4.120 0.055 0.000 0.306 88 V C -0.497 175.573 176.094 -0.039 0.000 1.052 88 V CA -0.687 61.576 62.300 -0.061 0.000 0.885 88 V CB 1.887 33.665 31.823 -0.074 0.000 0.999 88 V HN 0.810 nan 8.190 nan 0.000 0.424 89 M N 5.045 124.633 119.600 -0.021 0.000 2.326 89 M HA 0.731 5.244 4.480 0.055 0.000 0.292 89 M C -2.142 174.161 176.300 0.004 0.000 1.081 89 M CA -0.452 54.851 55.300 0.004 0.000 0.919 89 M CB 2.130 34.755 32.600 0.042 0.000 1.634 89 M HN 0.443 nan 8.290 nan 0.000 0.451 90 V N 5.326 125.234 119.914 -0.010 0.000 2.495 90 V HA 0.752 4.905 4.120 0.055 0.000 0.298 90 V C -0.597 175.533 176.094 0.059 0.000 1.031 90 V CA -0.650 61.642 62.300 -0.013 0.000 0.871 90 V CB 1.738 33.488 31.823 -0.122 0.000 0.988 90 V HN 0.718 nan 8.190 nan 0.000 0.432 91 V N 1.507 121.502 119.914 0.136 0.000 3.040 91 V HA 0.645 4.798 4.120 0.055 0.000 0.312 91 V C -0.316 175.940 176.094 0.271 0.000 1.115 91 V CA -1.247 61.158 62.300 0.175 0.000 0.998 91 V CB 1.926 33.834 31.823 0.142 0.000 1.042 91 V HN 0.743 nan 8.190 nan 0.000 0.433 92 K N 1.538 122.070 120.400 0.221 0.000 2.382 92 K HA 0.280 4.633 4.320 0.055 0.000 0.275 92 K C 0.410 177.022 176.600 0.019 0.000 1.009 92 K CA 0.216 56.536 56.287 0.056 0.000 0.970 92 K CB 0.998 33.494 32.500 -0.007 0.000 0.934 92 K HN 1.018 nan 8.250 nan 0.000 0.479 93 S N 2.990 118.655 115.700 -0.058 0.000 2.510 93 S HA 0.034 4.537 4.470 0.055 0.000 0.279 93 S C 0.678 175.284 174.600 0.009 0.000 1.284 93 S CA -0.020 58.195 58.200 0.024 0.000 1.059 93 S CB 0.830 64.043 63.200 0.020 0.000 0.901 93 S HN 0.642 nan 8.310 nan 0.000 0.491 94 Q N 3.229 123.055 119.800 0.043 0.000 2.387 94 Q HA 0.203 4.576 4.340 0.055 0.000 0.212 94 Q C -0.052 175.950 176.000 0.003 0.000 0.925 94 Q CA 0.510 56.322 55.803 0.016 0.000 0.901 94 Q CB 0.351 29.104 28.738 0.025 0.000 1.020 94 Q HN 0.751 nan 8.270 nan 0.000 0.545 95 E N 2.049 122.254 120.200 0.008 0.000 3.374 95 E HA 0.228 4.612 4.350 0.055 0.000 0.223 95 E C -2.462 174.099 176.600 -0.065 0.000 1.210 95 E CA -1.411 54.962 56.400 -0.046 0.000 0.987 95 E CB 1.157 30.806 29.700 -0.085 0.000 1.322 95 E HN 0.174 nan 8.360 nan 0.000 0.404 96 P HA 0.050 nan 4.420 nan 0.000 0.269 96 P C -0.345 176.958 177.300 0.006 0.000 1.215 96 P CA 0.014 63.161 63.100 0.078 0.000 0.780 96 P CB 0.717 32.466 31.700 0.082 0.000 0.898 97 F N 0.000 120.030 119.950 0.134 0.000 2.286 97 F HA 0.000 4.557 4.527 0.050 0.000 0.279 97 F CA 0.000 58.064 58.000 0.107 0.000 1.383 97 F CB 0.000 39.093 39.000 0.155 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574