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 1egw_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.949 3.960 -0.018 0.000 0.000 2 G C 0.000 174.895 174.900 -0.007 0.000 0.000 2 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 3 R N -0.327 120.169 120.500 -0.008 0.000 2.120 3 R HA 0.160 4.489 4.340 -0.018 0.000 0.234 3 R C 1.275 177.572 176.300 -0.005 0.000 1.123 3 R CA 1.864 57.960 56.100 -0.007 0.000 0.975 3 R CB -0.952 29.344 30.300 -0.007 0.000 0.866 3 R HN 0.954 nan 8.270 nan 0.000 0.446 4 K N 1.236 121.634 120.400 -0.004 0.000 2.477 4 K HA 0.386 4.696 4.320 -0.018 0.000 0.255 4 K C -0.781 175.817 176.600 -0.002 0.000 0.952 4 K CA -0.802 55.484 56.287 -0.003 0.000 0.826 4 K CB 1.706 34.205 32.500 -0.002 0.000 1.331 4 K HN 0.057 nan 8.250 nan 0.000 0.437 5 K N 1.857 122.256 120.400 -0.002 0.000 2.270 5 K HA 0.521 4.830 4.320 -0.018 0.000 0.276 5 K C 0.069 176.669 176.600 0.000 0.000 1.023 5 K CA -0.319 55.967 56.287 -0.001 0.000 0.955 5 K CB 0.072 32.572 32.500 -0.001 0.000 0.975 5 K HN 0.687 nan 8.250 nan 0.000 0.471 6 I N -0.248 120.323 120.570 0.001 0.000 2.797 6 I HA 0.369 4.528 4.170 -0.018 0.000 0.307 6 I C -0.702 175.418 176.117 0.004 0.000 1.033 6 I CA -1.199 60.103 61.300 0.003 0.000 1.071 6 I CB 1.944 39.946 38.000 0.003 0.000 1.255 6 I HN 0.421 nan 8.210 nan 0.000 0.445 7 Q N 3.148 122.951 119.800 0.005 0.000 2.227 7 Q HA 0.481 4.810 4.340 -0.018 0.000 0.245 7 Q C -0.540 175.465 176.000 0.008 0.000 0.926 7 Q CA -0.706 55.100 55.803 0.006 0.000 0.895 7 Q CB 2.170 30.912 28.738 0.006 0.000 1.230 7 Q HN 0.541 nan 8.270 nan 0.000 0.450 8 I N 2.757 123.332 120.570 0.008 0.000 2.256 8 I HA 0.149 4.308 4.170 -0.018 0.000 0.294 8 I C 0.141 176.266 176.117 0.013 0.000 1.127 8 I CA 0.060 61.367 61.300 0.011 0.000 1.247 8 I CB -0.998 37.009 38.000 0.010 0.000 1.460 8 I HN 0.489 nan 8.210 nan 0.000 0.511 9 T N 2.898 117.461 114.554 0.014 0.000 2.952 9 T HA 0.418 4.757 4.350 -0.018 0.000 0.305 9 T C -0.086 174.625 174.700 0.018 0.000 1.064 9 T CA -1.014 61.095 62.100 0.015 0.000 1.008 9 T CB 2.111 70.986 68.868 0.011 0.000 1.078 9 T HN 0.518 nan 8.240 nan 0.000 0.459 10 R N 2.252 122.763 120.500 0.019 0.000 2.481 10 R HA 0.073 4.402 4.340 -0.018 0.000 0.291 10 R C -0.195 176.116 176.300 0.018 0.000 0.934 10 R CA 0.053 56.165 56.100 0.021 0.000 1.116 10 R CB -0.129 30.182 30.300 0.017 0.000 0.895 10 R HN 0.677 nan 8.270 nan 0.000 0.410 11 I N 6.425 127.008 120.570 0.022 0.000 2.452 11 I HA -0.087 4.072 4.170 -0.018 0.000 0.287 11 I C 1.445 177.571 176.117 0.015 0.000 1.079 11 I CA -0.185 61.126 61.300 0.019 0.000 1.387 11 I CB 1.192 39.207 38.000 0.026 0.000 1.404 11 I HN 0.637 nan 8.210 nan 0.000 0.522 12 M N 2.931 122.538 119.600 0.011 0.000 2.447 12 M HA 0.015 4.484 4.480 -0.018 0.000 0.264 12 M C 0.474 176.778 176.300 0.007 0.000 1.095 12 M CA 0.707 56.012 55.300 0.008 0.000 1.125 12 M CB -1.116 31.488 32.600 0.007 0.000 1.389 12 M HN 0.496 nan 8.290 nan 0.000 0.459 13 D N 1.673 122.079 120.400 0.009 0.000 2.316 13 D HA 0.041 4.670 4.640 -0.018 0.000 0.245 13 D C 1.098 177.404 176.300 0.010 0.000 1.171 13 D CA 0.088 54.093 54.000 0.008 0.000 0.856 13 D CB 1.164 41.969 40.800 0.008 0.000 1.090 13 D HN 0.220 nan 8.370 nan 0.000 0.476 14 E N 3.686 123.890 120.200 0.007 0.000 2.097 14 E HA -0.280 4.059 4.350 -0.018 0.000 0.196 14 E C 1.443 178.050 176.600 0.012 0.000 1.000 14 E CA 1.083 57.486 56.400 0.006 0.000 0.804 14 E CB 0.242 29.944 29.700 0.002 0.000 0.740 14 E HN 0.500 nan 8.360 nan 0.000 0.454 15 R N 0.078 120.585 120.500 0.012 0.000 2.090 15 R HA -0.053 4.276 4.340 -0.018 0.000 0.228 15 R C 2.462 178.775 176.300 0.021 0.000 1.110 15 R CA 1.310 57.420 56.100 0.016 0.000 0.973 15 R CB -0.396 29.912 30.300 0.013 0.000 0.869 15 R HN 0.338 nan 8.270 nan 0.000 0.440 16 N N 0.909 119.620 118.700 0.019 0.000 2.188 16 N HA -0.198 4.531 4.740 -0.018 0.000 0.184 16 N C 1.957 177.487 175.510 0.034 0.000 1.018 16 N CA 0.729 53.791 53.050 0.021 0.000 0.858 16 N CB 0.122 38.618 38.487 0.016 0.000 0.989 16 N HN 0.110 nan 8.380 nan 0.000 0.426 17 R N 0.642 121.163 120.500 0.034 0.000 2.081 17 R HA -0.173 4.157 4.340 -0.018 0.000 0.235 17 R C 2.312 178.663 176.300 0.084 0.000 1.131 17 R CA 1.617 57.747 56.100 0.050 0.000 0.960 17 R CB -0.119 30.198 30.300 0.029 0.000 0.856 17 R HN 0.214 nan 8.270 nan 0.000 0.436 18 Q N -0.085 119.754 119.800 0.066 0.000 2.083 18 Q HA -0.068 4.262 4.340 -0.018 0.000 0.198 18 Q C 1.889 177.964 176.000 0.124 0.000 0.969 18 Q CA 1.740 57.600 55.803 0.096 0.000 0.838 18 Q CB -0.055 28.715 28.738 0.053 0.000 0.900 18 Q HN 0.216 nan 8.270 nan 0.000 0.436 19 V N 0.111 120.068 119.914 0.071 0.000 2.343 19 V HA -0.257 3.852 4.120 -0.018 0.000 0.247 19 V C 2.138 178.255 176.094 0.039 0.000 1.051 19 V CA 2.186 64.512 62.300 0.044 0.000 1.036 19 V CB -0.912 30.923 31.823 0.020 0.000 0.654 19 V HN 0.455 nan 8.190 nan 0.000 0.451 20 T N 0.048 114.633 114.554 0.051 0.000 2.788 20 T HA -0.178 4.161 4.350 -0.018 0.000 0.268 20 T C 1.659 176.380 174.700 0.035 0.000 1.044 20 T CA 1.825 63.946 62.100 0.035 0.000 1.139 20 T CB -0.380 68.513 68.868 0.043 0.000 0.867 20 T HN 0.468 nan 8.240 nan 0.000 0.454 21 F N 2.196 122.119 119.950 -0.046 0.000 2.102 21 F HA -0.166 4.359 4.527 -0.002 0.000 0.298 21 F C 2.428 178.163 175.800 -0.109 0.000 1.105 21 F CA 1.481 59.435 58.000 -0.077 0.000 1.239 21 F CB -0.877 38.073 39.000 -0.085 0.000 0.991 21 F HN 0.046 nan 8.300 nan 0.000 0.474 22 T N 0.951 115.445 114.554 -0.100 0.000 2.708 22 T HA -0.183 4.156 4.350 -0.018 0.000 0.266 22 T C 1.942 176.527 174.700 -0.192 0.000 1.037 22 T CA 1.819 63.805 62.100 -0.190 0.000 1.146 22 T CB -0.242 68.619 68.868 -0.012 0.000 0.865 22 T HN 0.263 nan 8.240 nan 0.000 0.435 23 K N 0.810 121.138 120.400 -0.120 0.000 2.025 23 K HA 0.039 4.348 4.320 -0.018 0.000 0.207 23 K C 2.614 179.171 176.600 -0.071 0.000 1.049 23 K CA 0.902 57.136 56.287 -0.089 0.000 0.933 23 K CB -0.158 32.295 32.500 -0.077 0.000 0.714 23 K HN 0.197 nan 8.250 nan 0.000 0.438 24 R N 1.222 121.647 120.500 -0.124 0.000 2.148 24 R HA -0.098 4.231 4.340 -0.018 0.000 0.227 24 R C 2.317 178.494 176.300 -0.205 0.000 1.103 24 R CA 1.122 57.147 56.100 -0.125 0.000 0.983 24 R CB -0.049 30.187 30.300 -0.106 0.000 0.874 24 R HN 0.143 nan 8.270 nan 0.000 0.451 25 K N 0.288 120.449 120.400 -0.397 0.000 2.097 25 K HA -0.159 4.150 4.320 -0.018 0.000 0.205 25 K C 1.810 178.248 176.600 -0.270 0.000 1.050 25 K CA 1.184 57.180 56.287 -0.484 0.000 0.938 25 K CB -0.144 31.776 32.500 -0.967 0.000 0.718 25 K HN 0.065 nan 8.250 nan 0.000 0.442 26 F N 0.968 120.741 119.950 -0.295 0.000 2.102 26 F HA -0.053 4.450 4.527 -0.040 0.000 0.298 26 F C 1.957 177.656 175.800 -0.168 0.000 1.105 26 F CA 1.992 59.872 58.000 -0.199 0.000 1.239 26 F CB -0.614 38.290 39.000 -0.160 0.000 0.991 26 F HN 0.107 nan 8.300 nan 0.000 0.474 27 G N 0.396 109.265 108.800 0.116 0.000 2.422 27 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.218 27 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.218 27 G C 1.526 176.357 174.900 -0.113 0.000 1.146 27 G CA 0.973 46.093 45.100 0.034 0.000 0.769 27 G HN 0.435 nan 8.290 nan 0.000 0.547 28 L N 0.140 121.273 121.223 -0.150 0.000 2.072 28 L HA 0.209 4.539 4.340 -0.018 0.000 0.205 28 L C 2.773 179.500 176.870 -0.238 0.000 1.079 28 L CA 1.487 56.230 54.840 -0.162 0.000 0.752 28 L CB -0.294 41.677 42.059 -0.146 0.000 0.906 28 L HN 0.198 nan 8.230 nan 0.000 0.436 29 M N -0.877 118.528 119.600 -0.325 0.000 2.229 29 M HA -0.195 4.274 4.480 -0.018 0.000 0.264 29 M C 2.280 178.267 176.300 -0.521 0.000 1.063 29 M CA 1.536 56.551 55.300 -0.474 0.000 1.114 29 M CB -0.247 32.089 32.600 -0.440 0.000 1.387 29 M HN 0.222 nan 8.290 nan 0.000 0.420 30 K N 0.459 120.588 120.400 -0.453 0.000 2.057 30 K HA -0.146 4.163 4.320 -0.018 0.000 0.206 30 K C 1.968 178.477 176.600 -0.153 0.000 1.050 30 K CA 1.101 57.200 56.287 -0.313 0.000 0.935 30 K CB 0.186 32.510 32.500 -0.292 0.000 0.715 30 K HN 0.019 nan 8.250 nan 0.000 0.439 31 K N 0.339 120.647 120.400 -0.154 0.000 2.097 31 K HA -0.104 4.205 4.320 -0.018 0.000 0.206 31 K C 2.037 178.554 176.600 -0.138 0.000 1.049 31 K CA 1.350 57.570 56.287 -0.112 0.000 0.933 31 K CB -0.302 32.142 32.500 -0.092 0.000 0.717 31 K HN 0.260 nan 8.250 nan 0.000 0.442 32 A N 0.368 123.055 122.820 -0.222 0.000 1.897 32 A HA -0.173 4.136 4.320 -0.018 0.000 0.215 32 A C 2.171 179.632 177.584 -0.206 0.000 1.181 32 A CA 1.174 53.083 52.037 -0.213 0.000 0.620 32 A CB -0.729 18.092 19.000 -0.297 0.000 0.821 32 A HN 0.364 nan 8.150 nan 0.000 0.443 33 Y N 1.146 121.163 120.300 -0.471 0.000 2.128 33 Y HA -0.228 4.303 4.550 -0.030 0.000 0.284 33 Y C 2.143 177.990 175.900 -0.088 0.000 1.154 33 Y CA 2.312 60.272 58.100 -0.233 0.000 1.149 33 Y CB -0.451 37.842 38.460 -0.278 0.000 0.976 33 Y HN 0.475 nan 8.280 nan 0.000 0.505 34 E N -0.223 119.794 120.200 -0.304 0.000 2.110 34 E HA -0.208 4.131 4.350 -0.018 0.000 0.193 34 E C 2.068 178.515 176.600 -0.255 0.000 0.988 34 E CA 1.228 57.425 56.400 -0.338 0.000 0.804 34 E CB -0.361 29.270 29.700 -0.115 0.000 0.745 34 E HN 0.450 nan 8.360 nan 0.000 0.458 35 L N 1.228 122.352 121.223 -0.165 0.000 2.046 35 L HA -0.176 4.153 4.340 -0.018 0.000 0.208 35 L C 2.410 179.213 176.870 -0.110 0.000 1.077 35 L CA 2.151 56.926 54.840 -0.108 0.000 0.747 35 L CB -0.677 41.342 42.059 -0.067 0.000 0.896 35 L HN 0.086 nan 8.230 nan 0.000 0.432 36 S N -1.658 113.972 115.700 -0.117 0.000 2.368 36 S HA -0.154 4.305 4.470 -0.018 0.000 0.225 36 S C 1.853 176.374 174.600 -0.131 0.000 1.030 36 S CA 1.545 59.700 58.200 -0.076 0.000 0.999 36 S CB -1.046 62.164 63.200 0.015 0.000 0.844 36 S HN 0.257 nan 8.310 nan 0.000 0.459 37 V N 1.964 121.722 119.914 -0.260 0.000 2.302 37 V HA 0.011 4.120 4.120 -0.018 0.000 0.243 37 V C 2.625 178.632 176.094 -0.145 0.000 1.036 37 V CA 1.603 63.764 62.300 -0.231 0.000 1.020 37 V CB -0.876 30.716 31.823 -0.385 0.000 0.657 37 V HN 0.433 nan 8.190 nan 0.000 0.453 38 L N -0.435 120.699 121.223 -0.149 0.000 2.042 38 L HA -0.224 4.105 4.340 -0.018 0.000 0.210 38 L C 1.983 178.815 176.870 -0.063 0.000 1.076 38 L CA 1.455 56.240 54.840 -0.091 0.000 0.749 38 L CB -0.507 41.502 42.059 -0.083 0.000 0.893 38 L HN 0.408 nan 8.230 nan 0.000 0.432 39 C N -1.112 118.151 119.300 -0.063 0.000 3.000 39 C HA 0.206 4.656 4.460 -0.018 0.000 0.286 39 C C 0.700 175.671 174.990 -0.031 0.000 1.343 39 C CA -0.905 58.089 59.018 -0.040 0.000 1.742 39 C CB -0.934 26.785 27.740 -0.034 0.000 2.200 39 C HN 0.578 nan 8.230 nan 0.000 0.621 40 D N 0.532 120.909 120.400 -0.038 0.000 2.737 40 D HA -0.175 4.454 4.640 -0.018 0.000 0.238 40 D C -0.410 175.881 176.300 -0.015 0.000 1.157 40 D CA 0.430 54.415 54.000 -0.025 0.000 0.694 40 D CB -1.393 39.397 40.800 -0.016 0.000 1.021 40 D HN 0.521 nan 8.370 nan 0.000 0.420 41 C N 0.865 120.155 119.300 -0.018 0.000 2.470 41 C HA 0.631 5.080 4.460 -0.018 0.000 0.341 41 C C 0.462 175.454 174.990 0.003 0.000 1.190 41 C CA -0.885 58.130 59.018 -0.005 0.000 1.904 41 C CB 1.793 29.529 27.740 -0.006 0.000 2.354 41 C HN 0.300 nan 8.230 nan 0.000 0.509 42 E N 1.384 121.588 120.200 0.007 0.000 2.133 42 E HA 0.621 4.960 4.350 -0.018 0.000 0.274 42 E C -1.069 175.536 176.600 0.008 0.000 0.930 42 E CA -0.001 56.402 56.400 0.004 0.000 0.770 42 E CB 1.191 30.893 29.700 0.003 0.000 1.104 42 E HN 0.488 nan 8.360 nan 0.000 0.403 43 I N 1.887 122.467 120.570 0.017 0.000 2.608 43 I HA 0.574 4.733 4.170 -0.018 0.000 0.295 43 I C -0.617 175.496 176.117 -0.005 0.000 1.049 43 I CA -0.932 60.392 61.300 0.040 0.000 1.063 43 I CB 2.061 40.149 38.000 0.148 0.000 1.248 43 I HN 0.470 nan 8.210 nan 0.000 0.424 44 A N 5.932 128.746 122.820 -0.010 0.000 2.355 44 A HA 0.860 5.169 4.320 -0.018 0.000 0.317 44 A C -1.531 176.062 177.584 0.016 0.000 1.094 44 A CA -0.461 51.551 52.037 -0.041 0.000 0.764 44 A CB 1.700 20.656 19.000 -0.073 0.000 1.230 44 A HN 0.569 nan 8.150 nan 0.000 0.448 45 L N 2.998 124.256 121.223 0.058 0.000 2.406 45 L HA 0.758 5.087 4.340 -0.018 0.000 0.272 45 L C -1.475 175.416 176.870 0.034 0.000 0.980 45 L CA -0.161 54.724 54.840 0.075 0.000 0.831 45 L CB 1.177 43.334 42.059 0.164 0.000 1.253 45 L HN 0.604 nan 8.230 nan 0.000 0.406 46 I N 6.260 126.830 120.570 0.000 0.000 2.436 46 I HA 0.503 4.662 4.170 -0.018 0.000 0.289 46 I C -0.831 175.263 176.117 -0.038 0.000 1.010 46 I CA -0.386 60.881 61.300 -0.054 0.000 1.098 46 I CB 1.895 39.862 38.000 -0.055 0.000 1.266 46 I HN 0.501 nan 8.210 nan 0.000 0.434 47 I N 5.932 126.451 120.570 -0.084 0.000 2.466 47 I HA 0.401 4.560 4.170 -0.018 0.000 0.289 47 I C -1.183 174.900 176.117 -0.055 0.000 1.026 47 I CA -0.436 60.894 61.300 0.049 0.000 1.078 47 I CB 1.894 40.011 38.000 0.194 0.000 1.249 47 I HN 0.320 nan 8.210 nan 0.000 0.429 48 F N 5.124 125.198 119.950 0.208 0.000 2.426 48 F HA 0.344 4.861 4.527 -0.016 0.000 0.348 48 F C 0.571 176.450 175.800 0.132 0.000 1.124 48 F CA -0.789 57.308 58.000 0.161 0.000 1.008 48 F CB 1.271 40.315 39.000 0.072 0.000 1.139 48 F HN 0.516 nan 8.300 nan 0.000 0.452 49 N N 0.325 119.166 118.700 0.235 0.000 2.364 49 N HA 0.048 4.778 4.740 -0.018 0.000 0.264 49 N C 1.073 176.554 175.510 -0.048 0.000 1.263 49 N CA 0.065 53.047 53.050 -0.113 0.000 0.959 49 N CB 0.287 38.422 38.487 -0.586 0.000 1.204 49 N HN 0.520 nan 8.380 nan 0.000 0.550 50 S N -1.068 114.549 115.700 -0.138 0.000 2.399 50 S HA -0.127 4.333 4.470 -0.018 0.000 0.231 50 S C 1.249 175.828 174.600 -0.034 0.000 1.022 50 S CA 0.998 59.163 58.200 -0.059 0.000 0.983 50 S CB -0.773 62.387 63.200 -0.067 0.000 0.803 50 S HN 0.544 nan 8.310 nan 0.000 0.480 51 S N 1.822 117.496 115.700 -0.044 0.000 2.650 51 S HA 0.231 4.690 4.470 -0.018 0.000 0.219 51 S C 0.478 175.090 174.600 0.019 0.000 0.960 51 S CA 0.243 58.435 58.200 -0.013 0.000 0.925 51 S CB -0.647 62.544 63.200 -0.015 0.000 0.775 51 S HN 0.643 nan 8.310 nan 0.000 0.525 52 N N 1.168 119.898 118.700 0.050 0.000 2.829 52 N HA -0.169 4.561 4.740 -0.018 0.000 0.250 52 N C -0.222 175.398 175.510 0.183 0.000 1.090 52 N CA 0.703 53.822 53.050 0.115 0.000 0.781 52 N CB -1.052 37.458 38.487 0.038 0.000 1.124 52 N HN 0.518 nan 8.380 nan 0.000 0.559 53 K N 0.569 121.048 120.400 0.131 0.000 2.174 53 K HA 0.373 4.682 4.320 -0.018 0.000 0.275 53 K C -0.305 176.261 176.600 -0.057 0.000 1.015 53 K CA -0.646 55.649 56.287 0.013 0.000 0.933 53 K CB 0.556 33.021 32.500 -0.058 0.000 1.025 53 K HN 0.159 nan 8.250 nan 0.000 0.463 54 L N 4.499 125.548 121.223 -0.291 0.000 2.312 54 L HA 0.486 4.816 4.340 -0.018 0.000 0.281 54 L C -1.630 174.809 176.870 -0.718 0.000 1.070 54 L CA 0.200 54.740 54.840 -0.499 0.000 0.805 54 L CB 0.450 42.253 42.059 -0.428 0.000 1.174 54 L HN 0.543 nan 8.230 nan 0.000 0.434 55 F N 3.244 123.087 119.950 -0.179 0.000 2.578 55 F HA 0.655 5.176 4.527 -0.010 0.000 0.311 55 F C -0.316 175.419 175.800 -0.108 0.000 1.094 55 F CA -0.477 57.484 58.000 -0.065 0.000 0.923 55 F CB 1.988 41.016 39.000 0.047 0.000 1.230 55 F HN 0.605 nan 8.300 nan 0.000 0.450 56 Q N 1.772 121.634 119.800 0.104 0.000 2.482 56 Q HA 0.622 4.951 4.340 -0.018 0.000 0.286 56 Q C -2.247 173.818 176.000 0.108 0.000 1.007 56 Q CA -1.175 54.657 55.803 0.049 0.000 0.801 56 Q CB 3.370 32.081 28.738 -0.044 0.000 1.455 56 Q HN 0.700 nan 8.270 nan 0.000 0.398 57 Y N 0.222 120.508 120.300 -0.023 0.000 2.470 57 Y HA 0.783 5.334 4.550 0.003 0.000 0.341 57 Y C -2.148 173.739 175.900 -0.021 0.000 1.021 57 Y CA -0.358 57.728 58.100 -0.024 0.000 1.025 57 Y CB 2.268 40.707 38.460 -0.035 0.000 1.266 57 Y HN 1.043 nan 8.280 nan 0.000 0.448 58 A N 2.426 124.614 122.820 -1.054 0.000 2.520 58 A HA 0.513 4.822 4.320 -0.018 0.000 0.298 58 A C -0.020 176.999 177.584 -0.941 0.000 1.051 58 A CA -0.193 51.355 52.037 -0.815 0.000 0.690 58 A CB 1.030 19.825 19.000 -0.342 0.000 1.281 58 A HN 1.160 nan 8.150 nan 0.000 0.402 59 S N 0.111 115.484 115.700 -0.544 0.000 2.527 59 S HA 0.227 4.686 4.470 -0.018 0.000 0.222 59 S C 0.859 175.393 174.600 -0.110 0.000 0.985 59 S CA 1.183 59.264 58.200 -0.198 0.000 0.921 59 S CB -0.534 62.671 63.200 0.008 0.000 0.772 59 S HN 1.762 nan 8.310 nan 0.000 0.529 60 T N -2.603 111.871 114.554 -0.134 0.000 2.654 60 T HA 0.613 4.952 4.350 -0.018 0.000 0.289 60 T C -0.710 173.936 174.700 -0.091 0.000 1.062 60 T CA -0.259 61.796 62.100 -0.076 0.000 1.041 60 T CB 0.429 69.272 68.868 -0.043 0.000 1.417 60 T HN 0.188 nan 8.240 nan 0.000 0.510 61 D N 0.260 120.626 120.400 -0.057 0.000 2.493 61 D HA 0.304 4.933 4.640 -0.018 0.000 0.240 61 D C 1.122 177.386 176.300 -0.060 0.000 1.142 61 D CA 0.245 54.212 54.000 -0.054 0.000 0.872 61 D CB 0.159 40.941 40.800 -0.030 0.000 1.173 61 D HN 0.779 nan 8.370 nan 0.000 0.467 62 M N 2.452 122.010 119.600 -0.071 0.000 2.144 62 M HA -0.063 4.406 4.480 -0.018 0.000 0.260 62 M C 2.111 178.392 176.300 -0.031 0.000 1.067 62 M CA 3.065 58.326 55.300 -0.066 0.000 1.095 62 M CB -0.734 31.826 32.600 -0.066 0.000 1.365 62 M HN 0.685 nan 8.290 nan 0.000 0.406 63 D N -0.745 119.644 120.400 -0.019 0.000 2.123 63 D HA -0.132 4.497 4.640 -0.018 0.000 0.196 63 D C 2.124 178.430 176.300 0.009 0.000 0.992 63 D CA 2.855 56.855 54.000 -0.000 0.000 0.833 63 D CB -0.981 39.819 40.800 0.000 0.000 0.954 63 D HN 0.665 nan 8.370 nan 0.000 0.455 64 K N 0.202 120.603 120.400 0.001 0.000 2.057 64 K HA 0.118 4.427 4.320 -0.018 0.000 0.207 64 K C 2.589 179.203 176.600 0.023 0.000 1.049 64 K CA 1.457 57.751 56.287 0.012 0.000 0.931 64 K CB -1.144 31.358 32.500 0.003 0.000 0.714 64 K HN 0.465 nan 8.250 nan 0.000 0.440 65 V N 1.354 121.273 119.914 0.009 0.000 2.307 65 V HA -0.193 3.916 4.120 -0.018 0.000 0.245 65 V C 2.579 178.709 176.094 0.059 0.000 1.045 65 V CA 1.747 64.059 62.300 0.020 0.000 1.024 65 V CB -0.515 31.298 31.823 -0.018 0.000 0.651 65 V HN 0.497 nan 8.190 nan 0.000 0.449 66 L N -0.176 121.075 121.223 0.048 0.000 2.201 66 L HA -0.144 4.185 4.340 -0.018 0.000 0.212 66 L C 2.783 179.738 176.870 0.141 0.000 1.105 66 L CA 1.453 56.348 54.840 0.092 0.000 0.775 66 L CB -0.885 41.204 42.059 0.051 0.000 0.913 66 L HN 0.458 nan 8.230 nan 0.000 0.440 67 L N -0.873 120.406 121.223 0.093 0.000 2.072 67 L HA -0.132 4.197 4.340 -0.018 0.000 0.205 67 L C 2.581 179.511 176.870 0.101 0.000 1.079 67 L CA 1.915 56.805 54.840 0.083 0.000 0.752 67 L CB -1.205 40.886 42.059 0.053 0.000 0.906 67 L HN 0.145 nan 8.230 nan 0.000 0.436 68 K N -1.400 119.065 120.400 0.108 0.000 2.063 68 K HA -0.225 4.085 4.320 -0.018 0.000 0.208 68 K C 2.180 178.885 176.600 0.175 0.000 1.048 68 K CA 1.912 58.278 56.287 0.131 0.000 0.928 68 K CB -0.434 32.137 32.500 0.117 0.000 0.713 68 K HN 0.729 nan 8.250 nan 0.000 0.442 69 Y N 2.056 122.384 120.300 0.046 0.000 2.114 69 Y HA -0.274 4.267 4.550 -0.016 0.000 0.284 69 Y C 2.578 178.528 175.900 0.084 0.000 1.143 69 Y CA 2.367 60.484 58.100 0.029 0.000 1.135 69 Y CB -0.715 37.741 38.460 -0.007 0.000 0.980 69 Y HN 0.184 nan 8.280 nan 0.000 0.499 70 T N -1.987 112.608 114.554 0.068 0.000 2.788 70 T HA -0.143 4.196 4.350 -0.018 0.000 0.268 70 T C 1.460 176.143 174.700 -0.027 0.000 1.044 70 T CA 1.513 63.603 62.100 -0.015 0.000 1.139 70 T CB -0.331 68.583 68.868 0.078 0.000 0.867 70 T HN 0.335 nan 8.240 nan 0.000 0.454 71 E N 0.173 120.388 120.200 0.025 0.000 2.502 71 E HA 0.149 4.489 4.350 -0.018 0.000 0.194 71 E C 0.380 176.991 176.600 0.019 0.000 1.062 71 E CA -0.191 56.220 56.400 0.018 0.000 0.867 71 E CB -0.267 29.451 29.700 0.029 0.000 0.888 71 E HN 0.638 nan 8.360 nan 0.000 0.510 72 Y N 0.000 120.233 120.300 -0.112 0.000 0.000 72 Y HA 0.000 4.541 4.550 -0.015 0.000 0.000 72 Y CA 0.000 58.036 58.100 -0.107 0.000 0.000 72 Y CB 0.000 38.365 38.460 -0.159 0.000 0.000 72 Y HN 0.000 nan 8.280 nan 0.000 0.000