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 3ko0_1_L DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 C N 2.160 121.465 119.300 0.008 0.000 2.317 3 C HA 0.520 4.981 4.460 0.001 0.000 0.306 3 C C -1.292 173.704 174.990 0.009 0.000 1.087 3 C CA -0.823 58.199 59.018 0.007 0.000 1.529 3 C CB 0.435 28.179 27.740 0.006 0.000 1.880 3 C HN 0.442 nan 8.230 nan 0.000 0.417 4 P HA -0.150 nan 4.420 nan 0.000 0.215 4 P C 1.704 179.011 177.300 0.011 0.000 1.153 4 P CA 0.923 64.030 63.100 0.011 0.000 0.853 4 P CB 0.190 31.895 31.700 0.009 0.000 0.788 5 L N 0.112 121.338 121.223 0.005 0.000 2.093 5 L HA -0.115 4.225 4.340 0.001 0.000 0.208 5 L C 2.106 178.983 176.870 0.011 0.000 1.085 5 L CA 1.856 56.698 54.840 0.003 0.000 0.755 5 L CB -1.123 40.932 42.059 -0.007 0.000 0.904 5 L HN -0.073 nan 8.230 nan 0.000 0.435 6 E N -0.800 119.407 120.200 0.012 0.000 2.106 6 E HA -0.218 4.132 4.350 0.001 0.000 0.192 6 E C 2.033 178.649 176.600 0.027 0.000 0.984 6 E CA 0.716 57.126 56.400 0.018 0.000 0.806 6 E CB -0.124 29.585 29.700 0.013 0.000 0.750 6 E HN 0.290 nan 8.360 nan 0.000 0.458 7 K N 0.863 121.278 120.400 0.025 0.000 2.063 7 K HA -0.119 4.201 4.320 0.001 0.000 0.208 7 K C 2.056 178.682 176.600 0.043 0.000 1.048 7 K CA 1.143 57.450 56.287 0.033 0.000 0.928 7 K CB -0.182 32.335 32.500 0.028 0.000 0.713 7 K HN 0.081 nan 8.250 nan 0.000 0.442 8 A N 1.249 124.091 122.820 0.037 0.000 1.902 8 A HA -0.121 4.199 4.320 0.001 0.000 0.217 8 A C 2.322 179.942 177.584 0.060 0.000 1.181 8 A CA 1.124 53.186 52.037 0.043 0.000 0.623 8 A CB -0.530 18.485 19.000 0.025 0.000 0.818 8 A HN 0.263 nan 8.150 nan 0.000 0.443 9 L N -0.490 120.766 121.223 0.055 0.000 2.042 9 L HA -0.231 4.109 4.340 0.001 0.000 0.210 9 L C 2.478 179.413 176.870 0.108 0.000 1.076 9 L CA 1.779 56.665 54.840 0.076 0.000 0.749 9 L CB -0.619 41.474 42.059 0.057 0.000 0.893 9 L HN 0.421 nan 8.230 nan 0.000 0.432 10 D N -0.065 120.387 120.400 0.087 0.000 2.104 10 D HA -0.162 4.479 4.640 0.001 0.000 0.194 10 D C 2.138 178.513 176.300 0.125 0.000 0.994 10 D CA 1.289 55.343 54.000 0.091 0.000 0.830 10 D CB 0.015 40.852 40.800 0.063 0.000 0.959 10 D HN 0.028 nan 8.370 nan 0.000 0.452 11 V N 0.371 120.356 119.914 0.119 0.000 2.343 11 V HA -0.253 3.867 4.120 0.001 0.000 0.247 11 V C 2.647 178.866 176.094 0.208 0.000 1.051 11 V CA 1.795 64.181 62.300 0.143 0.000 1.036 11 V CB -0.457 31.434 31.823 0.113 0.000 0.654 11 V HN 0.283 nan 8.190 nan 0.000 0.451 12 M N -0.826 118.901 119.600 0.211 0.000 2.117 12 M HA -0.146 4.334 4.480 0.001 0.000 0.262 12 M C 2.126 178.715 176.300 0.482 0.000 1.065 12 M CA 1.625 57.105 55.300 0.300 0.000 1.114 12 M CB -0.459 32.252 32.600 0.185 0.000 1.361 12 M HN 0.223 nan 8.290 nan 0.000 0.408 13 V N -0.914 119.243 119.914 0.406 0.000 2.323 13 V HA -0.170 3.951 4.120 0.001 0.000 0.244 13 V C 2.263 178.619 176.094 0.437 0.000 1.041 13 V CA 1.891 64.474 62.300 0.472 0.000 1.025 13 V CB -0.645 31.342 31.823 0.274 0.000 0.656 13 V HN 0.392 nan 8.190 nan 0.000 0.451 14 S N 0.051 115.933 115.700 0.304 0.000 2.399 14 S HA -0.183 4.287 4.470 0.001 0.000 0.231 14 S C 2.047 176.808 174.600 0.268 0.000 1.022 14 S CA 1.840 60.195 58.200 0.259 0.000 0.983 14 S CB -0.408 62.885 63.200 0.155 0.000 0.803 14 S HN 0.685 nan 8.310 nan 0.000 0.480 15 T N 1.712 116.439 114.554 0.289 0.000 2.821 15 T HA -0.023 4.328 4.350 0.001 0.000 0.267 15 T C 1.401 176.264 174.700 0.272 0.000 1.046 15 T CA 0.963 63.240 62.100 0.295 0.000 1.139 15 T CB -0.394 68.674 68.868 0.334 0.000 0.871 15 T HN 0.475 nan 8.240 nan 0.000 0.454 16 F N 1.907 121.854 119.950 -0.004 0.000 2.102 16 F HA -0.184 4.344 4.527 0.001 0.000 0.298 16 F C 2.494 178.190 175.800 -0.173 0.000 1.105 16 F CA 1.457 59.260 58.000 -0.328 0.000 1.239 16 F CB -0.309 38.297 39.000 -0.656 0.000 0.991 16 F HN 0.242 nan 8.300 nan 0.000 0.474 17 H N 0.355 119.523 119.070 0.163 0.000 2.421 17 H HA -0.145 4.412 4.556 0.001 0.000 0.298 17 H C 2.252 177.546 175.328 -0.057 0.000 1.087 17 H CA 1.555 57.642 56.048 0.066 0.000 1.330 17 H CB -0.422 29.434 29.762 0.157 0.000 1.388 17 H HN 0.357 nan 8.280 nan 0.000 0.526 18 K N 0.533 120.945 120.400 0.021 0.000 2.152 18 K HA -0.173 4.148 4.320 0.001 0.000 0.206 18 K C 1.123 177.475 176.600 -0.413 0.000 1.048 18 K CA 1.448 57.621 56.287 -0.189 0.000 0.933 18 K CB 0.075 32.435 32.500 -0.234 0.000 0.721 18 K HN 0.259 nan 8.250 nan 0.000 0.447 19 Y N -0.436 119.778 120.300 -0.143 0.000 2.524 19 Y HA 0.023 4.573 4.550 0.001 0.000 0.270 19 Y C 2.609 178.360 175.900 -0.249 0.000 1.094 19 Y CA 0.547 58.544 58.100 -0.172 0.000 1.276 19 Y CB 0.279 38.642 38.460 -0.161 0.000 1.130 19 Y HN 0.172 nan 8.280 nan 0.000 0.536 20 S N -0.460 115.076 115.700 -0.272 0.000 2.387 20 S HA -0.075 4.395 4.470 0.001 0.000 0.226 20 S C 2.166 176.656 174.600 -0.184 0.000 1.026 20 S CA 1.097 59.092 58.200 -0.342 0.000 0.972 20 S CB -0.949 61.844 63.200 -0.678 0.000 0.814 20 S HN 0.385 nan 8.310 nan 0.000 0.477 21 G N 1.245 109.964 108.800 -0.135 0.000 2.679 21 G HA2 0.021 3.981 3.960 0.001 0.000 0.212 21 G HA3 0.021 3.981 3.960 0.001 0.000 0.212 21 G C 1.383 176.213 174.900 -0.117 0.000 1.137 21 G CA 0.171 45.197 45.100 -0.123 0.000 0.787 21 G HN 0.590 nan 8.290 nan 0.000 0.534 22 K N -0.087 120.251 120.400 -0.104 0.000 2.155 22 K HA 0.077 4.398 4.320 0.001 0.000 0.203 22 K C 0.405 176.961 176.600 -0.073 0.000 1.052 22 K CA 0.725 56.962 56.287 -0.083 0.000 0.948 22 K CB 0.188 32.650 32.500 -0.065 0.000 0.728 22 K HN 0.351 nan 8.250 nan 0.000 0.448 23 E N -0.867 119.287 120.200 -0.077 0.000 2.340 23 E HA 0.319 4.669 4.350 0.001 0.000 0.273 23 E C -0.085 176.470 176.600 -0.075 0.000 0.891 23 E CA -0.484 55.876 56.400 -0.067 0.000 0.757 23 E CB 2.118 31.788 29.700 -0.051 0.000 1.231 23 E HN 0.166 nan 8.360 nan 0.000 0.439 24 G N 2.981 111.741 108.800 -0.067 0.000 2.652 24 G HA2 -0.336 3.625 3.960 0.001 0.000 0.318 24 G HA3 -0.336 3.625 3.960 0.001 0.000 0.318 24 G C 0.012 174.859 174.900 -0.088 0.000 1.295 24 G CA 0.441 45.503 45.100 -0.062 0.000 0.999 24 G HN 0.697 nan 8.290 nan 0.000 0.548 25 D N 1.148 121.507 120.400 -0.068 0.000 2.520 25 D HA 0.084 4.724 4.640 0.001 0.000 0.243 25 D C 1.626 177.830 176.300 -0.160 0.000 1.160 25 D CA 0.392 54.339 54.000 -0.087 0.000 0.877 25 D CB 0.544 41.340 40.800 -0.008 0.000 1.150 25 D HN 0.472 nan 8.370 nan 0.000 0.494 26 K N 2.715 122.909 120.400 -0.344 0.000 2.432 26 K HA -0.057 4.263 4.320 0.001 0.000 0.196 26 K C 0.737 177.107 176.600 -0.384 0.000 1.038 26 K CA 0.637 56.648 56.287 -0.460 0.000 0.986 26 K CB 0.226 32.308 32.500 -0.696 0.000 0.782 26 K HN 0.388 nan 8.250 nan 0.000 0.485 27 F N 0.893 120.896 119.950 0.088 0.000 2.639 27 F HA 0.274 4.802 4.527 0.001 0.000 0.302 27 F C -0.143 175.783 175.800 0.211 0.000 1.097 27 F CA -0.321 57.790 58.000 0.184 0.000 1.294 27 F CB 0.271 39.397 39.000 0.210 0.000 1.027 27 F HN -0.318 nan 8.300 nan 0.000 0.550 28 K N 0.569 121.077 120.400 0.180 0.000 2.426 28 K HA 0.591 4.912 4.320 0.001 0.000 0.251 28 K C -1.057 175.518 176.600 -0.041 0.000 0.941 28 K CA -0.778 55.597 56.287 0.146 0.000 0.808 28 K CB 2.773 35.357 32.500 0.141 0.000 1.265 28 K HN -0.100 nan 8.250 nan 0.000 0.432 29 L N 3.559 124.746 121.223 -0.060 0.000 2.281 29 L HA 0.207 4.548 4.340 0.001 0.000 0.285 29 L C 0.486 177.337 176.870 -0.032 0.000 1.074 29 L CA -0.730 54.050 54.840 -0.101 0.000 0.817 29 L CB -0.105 41.886 42.059 -0.112 0.000 1.168 29 L HN 0.685 nan 8.230 nan 0.000 0.434 30 N N 2.712 121.387 118.700 -0.042 0.000 2.366 30 N HA 0.072 4.813 4.740 0.001 0.000 0.277 30 N C 0.622 176.109 175.510 -0.040 0.000 1.275 30 N CA -0.558 52.475 53.050 -0.029 0.000 0.964 30 N CB 0.583 39.051 38.487 -0.031 0.000 1.167 30 N HN 0.429 nan 8.380 nan 0.000 0.568 31 K N -0.985 119.390 120.400 -0.041 0.000 2.097 31 K HA -0.084 4.237 4.320 0.001 0.000 0.205 31 K C 1.545 178.091 176.600 -0.089 0.000 1.050 31 K CA 1.437 57.690 56.287 -0.056 0.000 0.938 31 K CB -0.179 32.290 32.500 -0.052 0.000 0.718 31 K HN 0.673 nan 8.250 nan 0.000 0.442 32 S N 0.034 115.685 115.700 -0.081 0.000 2.446 32 S HA -0.043 4.427 4.470 0.001 0.000 0.225 32 S C 1.541 176.099 174.600 -0.070 0.000 1.016 32 S CA 0.554 58.698 58.200 -0.093 0.000 0.943 32 S CB -0.054 63.102 63.200 -0.073 0.000 0.786 32 S HN 0.348 nan 8.310 nan 0.000 0.508 33 E N 1.003 121.173 120.200 -0.049 0.000 2.152 33 E HA 0.011 4.362 4.350 0.001 0.000 0.192 33 E C 1.894 178.445 176.600 -0.081 0.000 0.983 33 E CA 0.793 57.181 56.400 -0.020 0.000 0.818 33 E CB -0.251 29.434 29.700 -0.024 0.000 0.758 33 E HN 0.390 nan 8.360 nan 0.000 0.467 34 L N 1.638 122.809 121.223 -0.086 0.000 2.072 34 L HA -0.120 4.221 4.340 0.001 0.000 0.205 34 L C 2.199 179.020 176.870 -0.082 0.000 1.079 34 L CA 1.820 56.610 54.840 -0.082 0.000 0.752 34 L CB -0.256 41.777 42.059 -0.043 0.000 0.906 34 L HN -0.125 nan 8.230 nan 0.000 0.436 35 K N -0.415 119.921 120.400 -0.105 0.000 2.063 35 K HA -0.228 4.093 4.320 0.001 0.000 0.208 35 K C 1.923 178.466 176.600 -0.095 0.000 1.048 35 K CA 2.007 58.212 56.287 -0.136 0.000 0.928 35 K CB -0.148 32.128 32.500 -0.373 0.000 0.713 35 K HN 0.506 nan 8.250 nan 0.000 0.442 36 E N 0.706 120.826 120.200 -0.133 0.000 2.031 36 E HA -0.207 4.143 4.350 0.001 0.000 0.193 36 E C 2.142 178.488 176.600 -0.423 0.000 0.994 36 E CA 1.275 57.583 56.400 -0.153 0.000 0.800 36 E CB -0.196 29.498 29.700 -0.010 0.000 0.752 36 E HN 0.329 nan 8.360 nan 0.000 0.447 37 L N 1.108 121.885 121.223 -0.743 0.000 2.013 37 L HA -0.251 4.090 4.340 0.001 0.000 0.212 37 L C 2.294 178.994 176.870 -0.282 0.000 1.073 37 L CA 1.330 55.632 54.840 -0.897 0.000 0.753 37 L CB -0.141 41.575 42.059 -0.573 0.000 0.890 37 L HN 0.165 nan 8.230 nan 0.000 0.432 38 L N -1.085 120.091 121.223 -0.079 0.000 2.027 38 L HA -0.206 4.135 4.340 0.001 0.000 0.206 38 L C 2.526 179.468 176.870 0.119 0.000 1.074 38 L CA 1.847 56.750 54.840 0.105 0.000 0.745 38 L CB -0.983 41.209 42.059 0.221 0.000 0.898 38 L HN 0.296 nan 8.230 nan 0.000 0.433 39 T N -0.329 114.286 114.554 0.102 0.000 2.684 39 T HA -0.149 4.202 4.350 0.001 0.000 0.267 39 T C 1.966 176.707 174.700 0.069 0.000 1.036 39 T CA 1.195 63.360 62.100 0.108 0.000 1.148 39 T CB -0.124 68.801 68.868 0.094 0.000 0.863 39 T HN 0.300 nan 8.240 nan 0.000 0.436 40 R N 0.930 121.443 120.500 0.022 0.000 2.127 40 R HA 0.126 4.467 4.340 0.001 0.000 0.217 40 R C 1.888 178.234 176.300 0.075 0.000 1.074 40 R CA 0.799 56.937 56.100 0.064 0.000 0.991 40 R CB -0.095 30.279 30.300 0.123 0.000 0.895 40 R HN 0.445 nan 8.270 nan 0.000 0.450 41 E N 0.247 120.476 120.200 0.047 0.000 2.413 41 E HA 0.187 4.537 4.350 0.001 0.000 0.203 41 E C 0.878 177.537 176.600 0.099 0.000 0.957 41 E CA 0.211 56.663 56.400 0.087 0.000 0.950 41 E CB 0.725 30.484 29.700 0.099 0.000 0.957 41 E HN 0.181 nan 8.360 nan 0.000 0.497 42 L N 2.465 123.756 121.223 0.113 0.000 3.059 42 L HA 0.197 4.537 4.340 0.001 0.000 0.298 42 L C -1.723 175.255 176.870 0.180 0.000 1.304 42 L CA -0.927 54.003 54.840 0.150 0.000 0.855 42 L CB 1.088 43.256 42.059 0.182 0.000 1.266 42 L HN -0.125 nan 8.230 nan 0.000 0.572 43 P HA -0.100 nan 4.420 nan 0.000 0.220 43 P C 1.336 178.691 177.300 0.092 0.000 1.148 43 P CA 1.101 64.265 63.100 0.107 0.000 0.803 43 P CB 0.410 32.156 31.700 0.077 0.000 0.782 44 S N -0.777 114.980 115.700 0.095 0.000 2.423 44 S HA -0.111 4.360 4.470 0.001 0.000 0.231 44 S C 1.585 176.242 174.600 0.096 0.000 1.014 44 S CA 0.697 58.940 58.200 0.071 0.000 0.965 44 S CB -1.060 62.177 63.200 0.063 0.000 0.785 44 S HN 0.123 nan 8.310 nan 0.000 0.495 45 F N 2.126 122.089 119.950 0.022 0.000 2.098 45 F HA 0.044 4.571 4.527 0.001 0.000 0.294 45 F C 1.870 177.680 175.800 0.017 0.000 1.107 45 F CA 1.158 59.178 58.000 0.035 0.000 1.234 45 F CB -0.377 38.674 39.000 0.085 0.000 1.002 45 F HN 0.075 nan 8.300 nan 0.000 0.472 46 L N -0.211 121.032 121.223 0.034 0.000 2.005 46 L HA 0.070 4.410 4.340 0.001 0.000 0.207 46 L C 1.501 178.269 176.870 -0.170 0.000 1.072 46 L CA 1.205 55.980 54.840 -0.108 0.000 0.744 46 L CB -1.230 40.845 42.059 0.026 0.000 0.895 46 L HN 0.523 nan 8.230 nan 0.000 0.433 47 G N -2.004 106.747 108.800 -0.082 0.000 2.627 47 G HA2 -0.288 3.673 3.960 0.001 0.000 0.214 47 G HA3 -0.288 3.673 3.960 0.001 0.000 0.214 47 G C 0.392 175.269 174.900 -0.039 0.000 1.331 47 G CA 0.281 45.338 45.100 -0.072 0.000 0.891 47 G HN 0.311 nan 8.290 nan 0.000 0.539 48 K N -0.035 120.344 120.400 -0.034 0.000 1.965 48 K HA 0.192 4.512 4.320 0.001 0.000 0.214 48 K C 1.707 178.310 176.600 0.006 0.000 1.042 48 K CA 2.219 58.501 56.287 -0.009 0.000 0.950 48 K CB -0.433 32.060 32.500 -0.011 0.000 0.733 48 K HN 1.548 nan 8.250 nan 0.000 0.441 49 R N 0.908 121.403 120.500 -0.007 0.000 2.629 49 R HA 0.303 4.643 4.340 0.001 0.000 0.277 49 R C -1.059 175.242 176.300 0.002 0.000 1.637 49 R CA -0.452 55.660 56.100 0.020 0.000 1.663 49 R CB -0.136 30.177 30.300 0.022 0.000 1.228 49 R HN 0.105 nan 8.270 nan 0.000 0.632 50 T N 2.648 117.181 114.554 -0.036 0.000 2.871 50 T HA -0.039 4.311 4.350 0.001 0.000 0.296 50 T C 0.309 175.002 174.700 -0.011 0.000 0.998 50 T CA 0.345 62.340 62.100 -0.175 0.000 1.162 50 T CB 0.364 68.855 68.868 -0.627 0.000 0.947 50 T HN 0.556 nan 8.240 nan 0.000 0.536 51 D N 2.386 122.768 120.400 -0.029 0.000 2.384 51 D HA 0.054 4.695 4.640 0.001 0.000 0.244 51 D C 1.068 177.451 176.300 0.139 0.000 1.251 51 D CA -0.549 53.484 54.000 0.054 0.000 0.961 51 D CB 0.701 41.510 40.800 0.015 0.000 1.116 51 D HN 0.477 nan 8.370 nan 0.000 0.484 52 E N -0.256 120.029 120.200 0.141 0.000 2.152 52 E HA -0.095 4.255 4.350 0.001 0.000 0.192 52 E C 1.991 178.668 176.600 0.127 0.000 0.983 52 E CA 0.958 57.463 56.400 0.175 0.000 0.818 52 E CB -0.215 29.547 29.700 0.103 0.000 0.758 52 E HN 0.612 nan 8.360 nan 0.000 0.467 53 A N 2.022 124.881 122.820 0.066 0.000 1.884 53 A HA -0.230 4.091 4.320 0.001 0.000 0.219 53 A C 2.444 180.045 177.584 0.029 0.000 1.197 53 A CA 2.269 54.329 52.037 0.038 0.000 0.637 53 A CB -0.673 18.335 19.000 0.014 0.000 0.827 53 A HN 0.300 nan 8.150 nan 0.000 0.450 54 A N -1.918 120.896 122.820 -0.010 0.000 1.929 54 A HA 0.141 4.462 4.320 0.001 0.000 0.216 54 A C 1.924 179.459 177.584 -0.081 0.000 1.176 54 A CA 1.280 53.269 52.037 -0.080 0.000 0.628 54 A CB -0.635 18.265 19.000 -0.167 0.000 0.816 54 A HN 0.432 nan 8.150 nan 0.000 0.444 55 F N 0.099 120.047 119.950 -0.004 0.000 2.171 55 F HA -0.181 4.347 4.527 0.001 0.000 0.300 55 F C 2.669 178.464 175.800 -0.008 0.000 1.090 55 F CA 1.749 59.748 58.000 -0.002 0.000 1.293 55 F CB -0.253 38.744 39.000 -0.005 0.000 1.013 55 F HN 0.267 nan 8.300 nan 0.000 0.486 56 Q N 1.229 121.137 119.800 0.179 0.000 2.050 56 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 56 Q C 2.166 178.203 176.000 0.061 0.000 0.980 56 Q CA 1.642 57.503 55.803 0.098 0.000 0.840 56 Q CB -0.322 28.457 28.738 0.069 0.000 0.898 56 Q HN 0.354 nan 8.270 nan 0.000 0.424 57 K N 0.057 120.484 120.400 0.045 0.000 2.044 57 K HA -0.186 4.135 4.320 0.001 0.000 0.210 57 K C 2.219 178.835 176.600 0.028 0.000 1.049 57 K CA 1.213 57.516 56.287 0.028 0.000 0.927 57 K CB -0.276 32.232 32.500 0.014 0.000 0.713 57 K HN 0.133 nan 8.250 nan 0.000 0.443 58 L N 1.233 122.476 121.223 0.034 0.000 1.989 58 L HA -0.211 4.130 4.340 0.001 0.000 0.211 58 L C 2.375 179.232 176.870 -0.022 0.000 1.071 58 L CA 1.707 56.559 54.840 0.021 0.000 0.749 58 L CB -0.691 41.400 42.059 0.054 0.000 0.890 58 L HN 0.189 nan 8.230 nan 0.000 0.431 59 M N -1.045 118.569 119.600 0.023 0.000 2.080 59 M HA -0.197 4.284 4.480 0.001 0.000 0.260 59 M C 2.642 178.940 176.300 -0.004 0.000 1.068 59 M CA 2.215 57.517 55.300 0.004 0.000 1.109 59 M CB -0.884 31.734 32.600 0.029 0.000 1.342 59 M HN 0.424 nan 8.290 nan 0.000 0.405 60 S N -0.074 115.632 115.700 0.011 0.000 2.382 60 S HA -0.151 4.319 4.470 0.001 0.000 0.228 60 S C 1.873 176.477 174.600 0.007 0.000 1.027 60 S CA 1.694 59.901 58.200 0.012 0.000 0.991 60 S CB -0.555 62.655 63.200 0.018 0.000 0.823 60 S HN 0.647 nan 8.310 nan 0.000 0.469 61 N N 1.358 120.059 118.700 0.002 0.000 2.216 61 N HA 0.074 4.815 4.740 0.001 0.000 0.183 61 N C 1.803 177.306 175.510 -0.013 0.000 1.017 61 N CA 1.181 54.234 53.050 0.006 0.000 0.861 61 N CB -0.431 38.072 38.487 0.026 0.000 0.986 61 N HN 0.436 nan 8.380 nan 0.000 0.428 62 L N 0.384 121.570 121.223 -0.062 0.000 2.093 62 L HA -0.082 4.259 4.340 0.001 0.000 0.208 62 L C 0.556 177.418 176.870 -0.013 0.000 1.085 62 L CA 0.782 55.577 54.840 -0.074 0.000 0.755 62 L CB -0.516 41.438 42.059 -0.175 0.000 0.904 62 L HN 0.015 nan 8.230 nan 0.000 0.435 63 D N 0.204 120.602 120.400 -0.004 0.000 2.551 63 D HA -0.007 4.634 4.640 0.001 0.000 0.223 63 D C 1.446 177.757 176.300 0.019 0.000 1.144 63 D CA 0.127 54.137 54.000 0.016 0.000 1.025 63 D CB 0.590 41.401 40.800 0.017 0.000 1.085 63 D HN 0.116 nan 8.370 nan 0.000 0.506 64 S N 2.754 118.467 115.700 0.022 0.000 2.423 64 S HA -0.221 4.250 4.470 0.001 0.000 0.231 64 S C 1.469 176.083 174.600 0.022 0.000 1.014 64 S CA 0.708 58.921 58.200 0.021 0.000 0.965 64 S CB -0.313 62.899 63.200 0.020 0.000 0.785 64 S HN 0.520 nan 8.310 nan 0.000 0.495 65 N N 1.148 119.864 118.700 0.027 0.000 2.322 65 N HA 0.039 4.780 4.740 0.001 0.000 0.194 65 N C 0.099 175.624 175.510 0.025 0.000 1.126 65 N CA 0.138 53.204 53.050 0.027 0.000 0.845 65 N CB -0.696 37.810 38.487 0.032 0.000 0.976 65 N HN 0.450 nan 8.380 nan 0.000 0.475 66 R N -0.025 120.489 120.500 0.024 0.000 3.641 66 R HA -0.155 4.185 4.340 0.001 0.000 0.286 66 R C -0.579 175.734 176.300 0.022 0.000 1.153 66 R CA 1.226 57.338 56.100 0.021 0.000 0.775 66 R CB -2.297 28.013 30.300 0.018 0.000 1.215 66 R HN 0.533 nan 8.270 nan 0.000 0.474 67 D N -0.923 119.493 120.400 0.027 0.000 2.368 67 D HA 0.089 4.730 4.640 0.001 0.000 0.218 67 D C 0.274 176.589 176.300 0.025 0.000 1.112 67 D CA -0.190 53.826 54.000 0.027 0.000 0.834 67 D CB 0.089 40.910 40.800 0.035 0.000 0.953 67 D HN 0.283 nan 8.370 nan 0.000 0.505 68 N N 0.066 118.779 118.700 0.022 0.000 2.829 68 N HA -0.167 4.573 4.740 0.001 0.000 0.250 68 N C -1.236 174.285 175.510 0.018 0.000 1.090 68 N CA 0.889 53.949 53.050 0.016 0.000 0.781 68 N CB -0.643 37.850 38.487 0.010 0.000 1.124 68 N HN 0.439 nan 8.380 nan 0.000 0.559 69 E N -0.817 119.402 120.200 0.032 0.000 2.367 69 E HA 0.480 4.831 4.350 0.001 0.000 0.273 69 E C -0.735 175.904 176.600 0.066 0.000 0.903 69 E CA -0.811 55.615 56.400 0.043 0.000 0.764 69 E CB 2.221 31.955 29.700 0.056 0.000 1.252 69 E HN -0.035 nan 8.360 nan 0.000 0.446 70 V N 2.857 122.823 119.914 0.087 0.000 2.347 70 V HA 0.126 4.246 4.120 0.001 0.000 0.280 70 V C -0.114 176.129 176.094 0.247 0.000 1.021 70 V CA -0.665 61.717 62.300 0.137 0.000 0.847 70 V CB 1.215 33.116 31.823 0.131 0.000 0.990 70 V HN 0.648 nan 8.190 nan 0.000 0.444 71 D N 2.938 123.474 120.400 0.227 0.000 2.466 71 D HA 0.148 4.788 4.640 0.001 0.000 0.262 71 D C 0.930 177.342 176.300 0.187 0.000 1.177 71 D CA -0.687 53.485 54.000 0.287 0.000 1.035 71 D CB 0.693 41.611 40.800 0.198 0.000 1.105 71 D HN 0.246 nan 8.370 nan 0.000 0.551 72 F N -0.404 119.455 119.950 -0.153 0.000 2.171 72 F HA -0.126 4.402 4.527 0.001 0.000 0.300 72 F C 2.370 178.069 175.800 -0.169 0.000 1.090 72 F CA 1.895 59.547 58.000 -0.579 0.000 1.293 72 F CB -0.185 38.467 39.000 -0.580 0.000 1.013 72 F HN 0.547 nan 8.300 nan 0.000 0.486 73 Q N 0.218 119.971 119.800 -0.079 0.000 2.084 73 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 73 Q C 1.993 177.916 176.000 -0.129 0.000 0.978 73 Q CA 2.095 57.833 55.803 -0.107 0.000 0.844 73 Q CB -0.252 28.491 28.738 0.008 0.000 0.898 73 Q HN 0.563 nan 8.270 nan 0.000 0.426 74 E N -0.516 119.660 120.200 -0.039 0.000 2.106 74 E HA -0.209 4.142 4.350 0.001 0.000 0.192 74 E C 1.728 178.339 176.600 0.018 0.000 0.984 74 E CA 1.199 57.601 56.400 0.004 0.000 0.806 74 E CB -0.244 29.488 29.700 0.053 0.000 0.750 74 E HN 0.476 nan 8.360 nan 0.000 0.458 75 Y N 0.768 120.984 120.300 -0.141 0.000 2.181 75 Y HA -0.277 4.274 4.550 0.001 0.000 0.288 75 Y C 2.151 177.922 175.900 -0.215 0.000 1.146 75 Y CA 1.233 59.270 58.100 -0.106 0.000 1.164 75 Y CB -0.457 37.944 38.460 -0.098 0.000 0.982 75 Y HN 0.035 nan 8.280 nan 0.000 0.515 76 C N -0.616 118.362 119.300 -0.536 0.000 2.413 76 C HA -0.176 4.284 4.460 0.001 0.000 0.276 76 C C 2.792 177.593 174.990 -0.314 0.000 1.248 76 C CA 1.214 59.911 59.018 -0.536 0.000 1.742 76 C CB -1.268 26.161 27.740 -0.518 0.000 2.017 76 C HN 0.533 nan 8.230 nan 0.000 0.481 77 V N 0.431 120.232 119.914 -0.189 0.000 2.407 77 V HA -0.230 3.890 4.120 0.001 0.000 0.248 77 V C 2.090 178.151 176.094 -0.056 0.000 1.055 77 V CA 2.270 64.512 62.300 -0.096 0.000 1.049 77 V CB -0.831 30.968 31.823 -0.040 0.000 0.662 77 V HN 0.538 nan 8.190 nan 0.000 0.455 78 F N 0.429 120.246 119.950 -0.222 0.000 2.113 78 F HA -0.118 4.409 4.527 0.001 0.000 0.297 78 F C 2.040 177.664 175.800 -0.294 0.000 1.103 78 F CA 1.479 59.340 58.000 -0.231 0.000 1.248 78 F CB -0.395 38.472 39.000 -0.222 0.000 0.999 78 F HN 0.019 nan 8.300 nan 0.000 0.475 79 L N -0.707 120.180 121.223 -0.560 0.000 2.046 79 L HA -0.221 4.120 4.340 0.001 0.000 0.208 79 L C 2.499 179.119 176.870 -0.416 0.000 1.077 79 L CA 1.516 55.982 54.840 -0.623 0.000 0.747 79 L CB -1.105 40.604 42.059 -0.584 0.000 0.896 79 L HN 0.095 nan 8.230 nan 0.000 0.432 80 S N -0.776 114.746 115.700 -0.297 0.000 2.382 80 S HA -0.223 4.248 4.470 0.001 0.000 0.228 80 S C 2.107 176.606 174.600 -0.168 0.000 1.027 80 S CA 1.445 59.529 58.200 -0.194 0.000 0.991 80 S CB -0.487 62.628 63.200 -0.141 0.000 0.823 80 S HN 0.614 nan 8.310 nan 0.000 0.469 81 C N 1.579 120.768 119.300 -0.185 0.000 2.457 81 C HA 0.110 4.571 4.460 0.001 0.000 0.278 81 C C 2.358 177.254 174.990 -0.157 0.000 1.309 81 C CA 0.094 59.040 59.018 -0.120 0.000 1.735 81 C CB -1.437 26.274 27.740 -0.049 0.000 1.992 81 C HN 0.576 nan 8.230 nan 0.000 0.493 82 I N 1.779 122.152 120.570 -0.328 0.000 2.208 82 I HA -0.169 4.002 4.170 0.001 0.000 0.245 82 I C 2.958 178.981 176.117 -0.157 0.000 1.097 82 I CA 1.730 62.855 61.300 -0.291 0.000 1.363 82 I CB -0.589 37.104 38.000 -0.511 0.000 1.051 82 I HN 0.452 nan 8.210 nan 0.000 0.413 83 A N 0.671 123.390 122.820 -0.169 0.000 1.933 83 A HA -0.194 4.126 4.320 0.001 0.000 0.218 83 A C 2.372 179.931 177.584 -0.042 0.000 1.175 83 A CA 1.343 53.323 52.037 -0.095 0.000 0.628 83 A CB -0.418 18.517 19.000 -0.108 0.000 0.814 83 A HN 0.282 nan 8.150 nan 0.000 0.444 84 M N -1.080 118.490 119.600 -0.049 0.000 2.108 84 M HA -0.146 4.335 4.480 0.001 0.000 0.261 84 M C 2.221 178.528 176.300 0.012 0.000 1.066 84 M CA 1.369 56.658 55.300 -0.018 0.000 1.107 84 M CB -1.026 31.561 32.600 -0.020 0.000 1.356 84 M HN 0.351 nan 8.290 nan 0.000 0.406 85 M N -0.400 119.215 119.600 0.024 0.000 2.117 85 M HA -0.185 4.296 4.480 0.001 0.000 0.262 85 M C 2.437 178.786 176.300 0.081 0.000 1.065 85 M CA 1.361 56.705 55.300 0.073 0.000 1.114 85 M CB -1.536 31.124 32.600 0.099 0.000 1.361 85 M HN 0.383 nan 8.290 nan 0.000 0.408 86 C N 0.499 119.840 119.300 0.070 0.000 2.429 86 C HA -0.153 4.308 4.460 0.001 0.000 0.277 86 C C 2.550 177.663 174.990 0.206 0.000 1.262 86 C CA 1.336 60.422 59.018 0.114 0.000 1.733 86 C CB -1.552 26.246 27.740 0.097 0.000 2.010 86 C HN 0.646 nan 8.230 nan 0.000 0.483 87 N N 1.024 119.815 118.700 0.151 0.000 2.223 87 N HA -0.166 4.575 4.740 0.001 0.000 0.185 87 N C 1.525 177.090 175.510 0.092 0.000 1.016 87 N CA 1.497 54.654 53.050 0.178 0.000 0.863 87 N CB -0.287 38.228 38.487 0.047 0.000 0.983 87 N HN 0.537 nan 8.380 nan 0.000 0.429 88 E N -1.153 119.012 120.200 -0.059 0.000 2.204 88 E HA -0.151 4.200 4.350 0.001 0.000 0.195 88 E C 1.412 177.558 176.600 -0.757 0.000 0.990 88 E CA 0.797 57.013 56.400 -0.308 0.000 0.821 88 E CB -0.268 29.280 29.700 -0.253 0.000 0.750 88 E HN 0.549 nan 8.360 nan 0.000 0.477 89 F N -0.449 119.061 119.950 -0.734 0.000 2.146 89 F HA -0.157 4.371 4.527 0.001 0.000 0.298 89 F C 1.419 176.905 175.800 -0.523 0.000 1.096 89 F CA 1.268 58.806 58.000 -0.770 0.000 1.275 89 F CB -0.232 38.517 39.000 -0.419 0.000 1.008 89 F HN -0.013 nan 8.300 nan 0.000 0.480 90 F N 0.913 120.688 119.950 -0.292 0.000 2.216 90 F HA -0.115 4.412 4.527 0.001 0.000 0.300 90 F C 2.283 177.905 175.800 -0.298 0.000 1.085 90 F CA 1.324 59.156 58.000 -0.280 0.000 1.326 90 F CB -0.689 38.275 39.000 -0.059 0.000 1.027 90 F HN -0.030 nan 8.300 nan 0.000 0.497 91 E N 0.066 120.181 120.200 -0.142 0.000 2.118 91 E HA -0.046 4.305 4.350 0.001 0.000 0.195 91 E C 1.884 178.360 176.600 -0.207 0.000 0.992 91 E CA 1.301 57.608 56.400 -0.155 0.000 0.804 91 E CB -0.588 29.019 29.700 -0.156 0.000 0.741 91 E HN 0.332 nan 8.360 nan 0.000 0.458 92 G N -1.097 107.489 108.800 -0.358 0.000 2.140 92 G HA2 -0.267 3.693 3.960 0.001 0.000 0.211 92 G HA3 -0.267 3.693 3.960 0.001 0.000 0.211 92 G C -0.166 174.715 174.900 -0.033 0.000 1.013 92 G CA -0.449 44.506 45.100 -0.242 0.000 0.705 92 G HN 0.221 nan 8.290 nan 0.000 0.508 93 F N -0.886 119.010 119.950 -0.089 0.000 2.127 93 F HA -0.147 4.380 4.527 0.001 0.000 0.329 93 F C -0.054 175.730 175.800 -0.027 0.000 1.097 93 F CA 0.114 58.093 58.000 -0.036 0.000 1.135 93 F CB -1.222 37.765 39.000 -0.022 0.000 1.669 93 F HN 0.369 nan 8.300 nan 0.000 0.758 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.133 63.100 0.056 0.000 0.800 94 P CB 0.000 31.714 31.700 0.024 0.000 0.726