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 1gmr_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.041 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 V N 1.221 121.161 119.914 0.042 0.000 2.546 2 V HA 0.248 4.372 4.120 0.006 0.000 0.284 2 V C 1.040 177.204 176.094 0.116 0.000 1.050 2 V CA -0.187 62.174 62.300 0.101 0.000 0.981 2 V CB 1.567 33.469 31.823 0.132 0.000 0.990 2 V HN 0.661 nan 8.190 nan 0.000 0.474 3 S N 3.173 118.955 115.700 0.137 0.000 2.786 3 S HA 0.399 4.872 4.470 0.006 0.000 0.223 3 S C 0.791 175.450 174.600 0.098 0.000 0.956 3 S CA 0.519 58.781 58.200 0.104 0.000 0.961 3 S CB -0.506 62.748 63.200 0.090 0.000 0.784 3 S HN 1.439 nan 8.310 nan 0.000 0.519 4 G N 1.199 110.066 108.800 0.111 0.000 2.362 4 G HA2 0.020 3.984 3.960 0.006 0.000 0.517 4 G HA3 0.020 3.984 3.960 0.006 0.000 0.517 4 G C -0.413 174.554 174.900 0.112 0.000 1.256 4 G CA -0.598 44.558 45.100 0.092 0.000 1.027 4 G HN 0.557 nan 8.290 nan 0.000 0.491 5 T N -2.810 111.793 114.554 0.083 0.000 2.945 5 T HA 0.797 5.151 4.350 0.006 0.000 0.286 5 T C -0.481 174.254 174.700 0.059 0.000 1.025 5 T CA -0.162 61.984 62.100 0.077 0.000 1.039 5 T CB 2.077 70.976 68.868 0.052 0.000 1.068 5 T HN 2.014 nan 8.240 nan 0.000 0.497 6 V N 0.811 120.755 119.914 0.050 0.000 2.709 6 V HA 0.477 4.600 4.120 0.006 0.000 0.308 6 V C -0.330 175.758 176.094 -0.010 0.000 1.062 6 V CA -0.921 61.389 62.300 0.017 0.000 0.901 6 V CB 1.412 33.244 31.823 0.015 0.000 1.003 6 V HN 1.324 nan 8.190 nan 0.000 0.425 7 c N 5.748 124.335 118.600 -0.022 0.000 2.644 7 c HA 0.175 4.748 4.570 0.006 0.000 0.417 7 c C 1.725 175.782 174.090 -0.055 0.000 1.304 7 c CA -0.135 56.176 56.329 -0.030 0.000 2.035 7 c CB 0.652 43.146 42.510 -0.026 0.000 2.673 7 c HN 0.983 nan 8.230 nan 0.000 0.602 8 L N 4.137 125.329 121.223 -0.050 0.000 2.079 8 L HA -0.117 4.226 4.340 0.006 0.000 0.210 8 L C 2.621 179.446 176.870 -0.074 0.000 1.081 8 L CA 2.637 57.437 54.840 -0.067 0.000 0.752 8 L CB -0.743 41.289 42.059 -0.045 0.000 0.896 8 L HN 0.872 nan 8.230 nan 0.000 0.433 9 S N -0.991 114.676 115.700 -0.054 0.000 2.447 9 S HA -0.050 4.423 4.470 0.006 0.000 0.233 9 S C 1.920 176.487 174.600 -0.055 0.000 1.006 9 S CA 0.704 58.876 58.200 -0.047 0.000 0.957 9 S CB -0.657 62.524 63.200 -0.032 0.000 0.773 9 S HN 0.492 nan 8.310 nan 0.000 0.507 10 A N 0.672 123.452 122.820 -0.066 0.000 2.178 10 A HA 0.483 4.807 4.320 0.006 0.000 0.211 10 A C 0.998 178.517 177.584 -0.109 0.000 1.157 10 A CA -0.123 51.873 52.037 -0.069 0.000 0.780 10 A CB -0.254 18.712 19.000 -0.055 0.000 0.828 10 A HN 0.538 nan 8.150 nan 0.000 0.476 11 L N -0.032 121.093 121.223 -0.163 0.000 2.454 11 L HA 0.297 4.641 4.340 0.006 0.000 0.256 11 L C -2.177 174.594 176.870 -0.165 0.000 1.136 11 L CA -2.217 52.462 54.840 -0.268 0.000 0.804 11 L CB 0.154 41.950 42.059 -0.438 0.000 1.181 11 L HN 0.005 nan 8.230 nan 0.000 0.469 12 P HA 0.021 nan 4.420 nan 0.000 0.267 12 P C -2.024 175.250 177.300 -0.043 0.000 1.200 12 P CA -0.859 62.209 63.100 -0.053 0.000 0.772 12 P CB 0.001 31.703 31.700 0.003 0.000 0.855 13 P HA -0.190 nan 4.420 nan 0.000 0.218 13 P C 0.847 178.153 177.300 0.010 0.000 1.148 13 P CA 1.543 64.638 63.100 -0.008 0.000 0.822 13 P CB 0.080 31.779 31.700 -0.003 0.000 0.784 14 E N 0.228 120.447 120.200 0.032 0.000 2.265 14 E HA -0.097 4.256 4.350 0.006 0.000 0.196 14 E C 2.202 178.849 176.600 0.079 0.000 0.996 14 E CA 1.302 57.739 56.400 0.062 0.000 0.832 14 E CB -1.134 28.617 29.700 0.086 0.000 0.756 14 E HN 0.250 nan 8.360 nan 0.000 0.491 15 A N 0.326 123.182 122.820 0.059 0.000 1.902 15 A HA -0.200 4.123 4.320 0.006 0.000 0.217 15 A C 2.317 179.927 177.584 0.042 0.000 1.181 15 A CA 1.968 54.045 52.037 0.067 0.000 0.623 15 A CB -0.933 18.036 19.000 -0.051 0.000 0.818 15 A HN 0.268 nan 8.150 nan 0.000 0.443 16 T N 0.381 114.941 114.554 0.011 0.000 2.746 16 T HA -0.124 4.230 4.350 0.006 0.000 0.267 16 T C 1.478 176.189 174.700 0.018 0.000 1.039 16 T CA 1.475 63.578 62.100 0.005 0.000 1.142 16 T CB -0.420 68.443 68.868 -0.009 0.000 0.866 16 T HN 0.492 nan 8.240 nan 0.000 0.444 17 D N 1.169 121.588 120.400 0.031 0.000 2.104 17 D HA -0.078 4.566 4.640 0.006 0.000 0.194 17 D C 2.306 178.640 176.300 0.057 0.000 0.994 17 D CA 1.331 55.353 54.000 0.036 0.000 0.830 17 D CB -0.661 40.168 40.800 0.049 0.000 0.959 17 D HN 0.344 nan 8.370 nan 0.000 0.452 18 T N 1.451 116.061 114.554 0.094 0.000 2.746 18 T HA -0.060 4.294 4.350 0.006 0.000 0.267 18 T C 2.256 176.999 174.700 0.072 0.000 1.039 18 T CA 0.404 62.585 62.100 0.135 0.000 1.142 18 T CB -0.270 68.710 68.868 0.187 0.000 0.866 18 T HN 0.122 nan 8.240 nan 0.000 0.444 19 L N 1.157 122.404 121.223 0.040 0.000 2.042 19 L HA -0.155 4.188 4.340 0.006 0.000 0.210 19 L C 2.566 179.424 176.870 -0.021 0.000 1.076 19 L CA 1.080 55.918 54.840 -0.002 0.000 0.749 19 L CB -0.603 41.457 42.059 0.001 0.000 0.893 19 L HN 0.237 nan 8.230 nan 0.000 0.432 20 N N 0.014 118.706 118.700 -0.014 0.000 2.166 20 N HA -0.146 4.598 4.740 0.006 0.000 0.186 20 N C 1.902 177.375 175.510 -0.062 0.000 1.019 20 N CA 1.195 54.224 53.050 -0.034 0.000 0.856 20 N CB -0.261 38.208 38.487 -0.029 0.000 0.993 20 N HN 0.314 nan 8.380 nan 0.000 0.426 21 L N 0.329 121.519 121.223 -0.056 0.000 2.109 21 L HA -0.008 4.335 4.340 0.006 0.000 0.207 21 L C 2.107 178.897 176.870 -0.133 0.000 1.086 21 L CA 0.589 55.329 54.840 -0.168 0.000 0.760 21 L CB -0.282 41.700 42.059 -0.129 0.000 0.910 21 L HN 0.085 nan 8.230 nan 0.000 0.437 22 I N 0.117 120.690 120.570 0.004 0.000 2.179 22 I HA -0.296 3.878 4.170 0.006 0.000 0.242 22 I C 2.816 178.903 176.117 -0.051 0.000 1.088 22 I CA 1.257 62.523 61.300 -0.057 0.000 1.357 22 I CB -0.384 37.453 38.000 -0.271 0.000 1.051 22 I HN 0.191 nan 8.210 nan 0.000 0.409 23 A N 0.395 123.178 122.820 -0.062 0.000 1.940 23 A HA -0.235 4.089 4.320 0.006 0.000 0.219 23 A C 2.315 179.865 177.584 -0.057 0.000 1.176 23 A CA 2.314 54.319 52.037 -0.053 0.000 0.631 23 A CB -0.764 18.207 19.000 -0.048 0.000 0.814 23 A HN 0.538 nan 8.150 nan 0.000 0.446 24 S N -1.764 113.883 115.700 -0.088 0.000 2.605 24 S HA 0.217 4.691 4.470 0.006 0.000 0.217 24 S C 0.324 174.853 174.600 -0.119 0.000 0.958 24 S CA 0.733 58.873 58.200 -0.101 0.000 0.919 24 S CB -0.150 62.974 63.200 -0.127 0.000 0.780 24 S HN 0.514 nan 8.310 nan 0.000 0.507 25 D N 1.003 121.349 120.400 -0.090 0.000 2.699 25 D HA -0.035 4.608 4.640 0.006 0.000 0.239 25 D C 0.724 176.862 176.300 -0.270 0.000 1.136 25 D CA 1.448 55.438 54.000 -0.017 0.000 0.668 25 D CB -1.464 39.361 40.800 0.042 0.000 1.060 25 D HN 1.101 nan 8.370 nan 0.000 0.429 26 G N -1.017 107.282 108.800 -0.834 0.000 2.593 26 G HA2 -0.231 3.733 3.960 0.006 0.000 0.237 26 G HA3 -0.231 3.733 3.960 0.006 0.000 0.237 26 G C -2.350 172.252 174.900 -0.496 0.000 1.312 26 G CA -0.406 43.966 45.100 -1.213 0.000 0.896 26 G HN 0.427 nan 8.290 nan 0.000 0.574 27 P HA 0.504 nan 4.420 nan 0.000 0.268 27 P C -0.322 176.770 177.300 -0.347 0.000 1.205 27 P CA 0.042 62.981 63.100 -0.268 0.000 0.771 27 P CB 0.188 31.823 31.700 -0.108 0.000 0.858 28 F N 3.564 123.548 119.950 0.056 0.000 2.379 28 F HA 0.300 4.831 4.527 0.005 0.000 0.332 28 F C -0.583 175.238 175.800 0.035 0.000 1.096 28 F CA -1.668 56.383 58.000 0.085 0.000 1.105 28 F CB 0.003 39.103 39.000 0.168 0.000 1.189 28 F HN 0.348 nan 8.300 nan 0.000 0.515 29 P HA -0.117 nan 4.420 nan 0.000 0.217 29 P C -0.498 176.687 177.300 -0.191 0.000 1.151 29 P CA 1.445 64.495 63.100 -0.084 0.000 0.828 29 P CB 0.145 31.731 31.700 -0.190 0.000 0.788 30 Y N -0.079 120.323 120.300 0.170 0.000 2.420 30 Y HA 0.207 4.761 4.550 0.006 0.000 0.334 30 Y C 2.070 178.033 175.900 0.104 0.000 1.094 30 Y CA -0.433 57.734 58.100 0.112 0.000 1.126 30 Y CB 1.322 39.835 38.460 0.087 0.000 1.217 30 Y HN -0.167 nan 8.280 nan 0.000 0.462 31 S N -0.131 115.720 115.700 0.252 0.000 2.474 31 S HA -0.139 4.335 4.470 0.006 0.000 0.235 31 S C 1.140 175.812 174.600 0.120 0.000 0.997 31 S CA 0.940 59.235 58.200 0.158 0.000 0.949 31 S CB -0.031 63.241 63.200 0.121 0.000 0.766 31 S HN 0.714 nan 8.310 nan 0.000 0.517 32 Q N 1.215 121.090 119.800 0.125 0.000 2.403 32 Q HA 0.200 4.544 4.340 0.006 0.000 0.203 32 Q C -0.562 175.415 176.000 -0.038 0.000 0.932 32 Q CA 0.287 56.114 55.803 0.041 0.000 0.945 32 Q CB -0.211 28.544 28.738 0.027 0.000 1.045 32 Q HN 0.586 nan 8.270 nan 0.000 0.511 33 D N 0.219 120.605 120.400 -0.023 0.000 2.389 33 D HA 0.220 4.864 4.640 0.006 0.000 0.247 33 D C 1.101 177.096 176.300 -0.507 0.000 1.128 33 D CA 0.940 54.789 54.000 -0.251 0.000 0.884 33 D CB 0.966 41.675 40.800 -0.150 0.000 1.194 33 D HN 0.327 nan 8.370 nan 0.000 0.441 34 G N 0.902 109.120 108.800 -0.970 0.000 2.175 34 G HA2 -0.242 3.721 3.960 0.006 0.000 0.244 34 G HA3 -0.242 3.721 3.960 0.006 0.000 0.244 34 G C 0.498 175.220 174.900 -0.297 0.000 0.982 34 G CA 0.310 44.937 45.100 -0.788 0.000 0.641 34 G HN 0.684 nan 8.290 nan 0.000 0.527 35 V N -1.068 118.725 119.914 -0.201 0.000 3.051 35 V HA 0.727 4.851 4.120 0.006 0.000 0.306 35 V C 1.304 177.416 176.094 0.030 0.000 1.083 35 V CA -0.700 61.584 62.300 -0.027 0.000 1.104 35 V CB 1.589 33.404 31.823 -0.012 0.000 1.027 35 V HN 0.599 nan 8.190 nan 0.000 0.483 36 V N 3.925 123.847 119.914 0.013 0.000 2.655 36 V HA 0.137 4.261 4.120 0.006 0.000 0.300 36 V C 0.093 176.103 176.094 -0.141 0.000 1.044 36 V CA 0.163 62.327 62.300 -0.227 0.000 1.095 36 V CB 0.596 32.163 31.823 -0.427 0.000 0.952 36 V HN 0.808 nan 8.190 nan 0.000 0.485 37 F N 4.231 124.007 119.950 -0.291 0.000 2.410 37 F HA 0.325 4.855 4.527 0.005 0.000 0.349 37 F C 1.189 176.844 175.800 -0.241 0.000 1.117 37 F CA -0.341 57.501 58.000 -0.264 0.000 1.104 37 F CB 1.316 40.158 39.000 -0.262 0.000 1.122 37 F HN 0.610 nan 8.300 nan 0.000 0.483 38 Q N 2.790 122.096 119.800 -0.824 0.000 2.378 38 Q HA -0.107 4.237 4.340 0.006 0.000 0.205 38 Q C 0.540 176.114 176.000 -0.710 0.000 0.954 38 Q CA 0.717 56.179 55.803 -0.568 0.000 0.901 38 Q CB -0.186 28.378 28.738 -0.289 0.000 0.981 38 Q HN 0.799 nan 8.270 nan 0.000 0.483 39 N N 1.138 118.965 118.700 -1.456 0.000 2.727 39 N HA -0.239 4.504 4.740 0.006 0.000 0.249 39 N C 0.663 175.910 175.510 -0.438 0.000 1.048 39 N CA 0.982 53.511 53.050 -0.868 0.000 0.714 39 N CB -0.542 37.711 38.487 -0.390 0.000 0.959 39 N HN 0.547 nan 8.380 nan 0.000 0.544 40 R N -0.641 119.577 120.500 -0.469 0.000 2.159 40 R HA -0.137 4.206 4.340 0.006 0.000 0.237 40 R C 0.586 176.801 176.300 -0.140 0.000 1.131 40 R CA 1.886 57.843 56.100 -0.238 0.000 0.982 40 R CB -0.165 30.017 30.300 -0.196 0.000 0.868 40 R HN 0.324 nan 8.270 nan 0.000 0.453 41 E N 0.625 120.760 120.200 -0.108 0.000 2.444 41 E HA 0.157 4.510 4.350 0.006 0.000 0.191 41 E C -0.199 176.382 176.600 -0.032 0.000 1.041 41 E CA 0.216 56.596 56.400 -0.035 0.000 0.883 41 E CB 0.820 30.536 29.700 0.026 0.000 1.024 41 E HN 0.230 nan 8.360 nan 0.000 0.470 42 S N -0.411 115.245 115.700 -0.075 0.000 3.533 42 S HA -0.189 4.285 4.470 0.006 0.000 0.347 42 S C 1.227 175.789 174.600 -0.064 0.000 1.101 42 S CA 0.574 58.729 58.200 -0.074 0.000 1.009 42 S CB -1.660 61.509 63.200 -0.051 0.000 0.916 42 S HN 0.265 nan 8.310 nan 0.000 0.496 43 V N -0.372 119.513 119.914 -0.050 0.000 2.453 43 V HA -0.014 4.109 4.120 0.006 0.000 0.247 43 V C 1.279 177.271 176.094 -0.171 0.000 1.048 43 V CA 1.508 63.792 62.300 -0.027 0.000 1.049 43 V CB -0.238 31.686 31.823 0.167 0.000 0.672 43 V HN 0.524 nan 8.190 nan 0.000 0.457 44 L N -0.325 120.685 121.223 -0.356 0.000 2.387 44 L HA 0.386 4.729 4.340 0.006 0.000 0.266 44 L C -2.296 174.454 176.870 -0.199 0.000 1.059 44 L CA -2.001 52.553 54.840 -0.478 0.000 0.801 44 L CB 0.344 41.837 42.059 -0.945 0.000 1.223 44 L HN -0.027 nan 8.230 nan 0.000 0.456 45 P HA -0.029 nan 4.420 nan 0.000 0.264 45 P C -0.713 176.585 177.300 -0.003 0.000 1.183 45 P CA 0.202 63.284 63.100 -0.031 0.000 0.763 45 P CB 0.297 31.995 31.700 -0.004 0.000 0.807 46 T N 4.629 119.157 114.554 -0.043 0.000 2.928 46 T HA 0.151 4.505 4.350 0.006 0.000 0.305 46 T C 0.127 174.752 174.700 -0.126 0.000 1.035 46 T CA 0.055 62.126 62.100 -0.048 0.000 1.145 46 T CB 0.024 68.861 68.868 -0.051 0.000 0.963 46 T HN 0.359 nan 8.240 nan 0.000 0.545 47 Q N 0.818 120.529 119.800 -0.148 0.000 2.648 47 Q HA 0.388 4.732 4.340 0.006 0.000 0.300 47 Q C -0.594 175.317 176.000 -0.149 0.000 0.954 47 Q CA -0.769 54.844 55.803 -0.317 0.000 0.757 47 Q CB 1.899 30.107 28.738 -0.884 0.000 1.482 47 Q HN 0.585 nan 8.270 nan 0.000 0.437 48 S N 0.374 116.009 115.700 -0.108 0.000 2.584 48 S HA 0.123 4.596 4.470 0.006 0.000 0.270 48 S C -0.487 174.139 174.600 0.043 0.000 1.346 48 S CA -0.272 57.931 58.200 0.006 0.000 1.018 48 S CB -0.016 63.205 63.200 0.035 0.000 0.899 48 S HN 0.435 nan 8.310 nan 0.000 0.542 49 Y N 1.396 121.679 120.300 -0.028 0.000 2.721 49 Y HA 0.312 4.864 4.550 0.003 0.000 0.329 49 Y C 1.293 177.183 175.900 -0.016 0.000 1.211 49 Y CA 1.420 59.503 58.100 -0.029 0.000 1.512 49 Y CB -0.220 38.218 38.460 -0.036 0.000 1.249 49 Y HN 0.866 nan 8.280 nan 0.000 0.549 50 G N 3.871 112.280 108.800 -0.651 0.000 2.195 50 G HA2 -0.383 3.581 3.960 0.006 0.000 0.224 50 G HA3 -0.383 3.581 3.960 0.006 0.000 0.224 50 G C 0.646 175.390 174.900 -0.260 0.000 0.990 50 G CA 0.328 45.175 45.100 -0.422 0.000 0.639 50 G HN 0.762 nan 8.290 nan 0.000 0.514 51 Y N 0.648 120.733 120.300 -0.358 0.000 2.263 51 Y HA 0.420 4.970 4.550 0.001 0.000 0.292 51 Y C 0.941 176.600 175.900 -0.401 0.000 1.130 51 Y CA 1.045 58.919 58.100 -0.376 0.000 1.179 51 Y CB 0.152 38.259 38.460 -0.587 0.000 0.998 51 Y HN 0.268 nan 8.280 nan 0.000 0.532 52 Y N 0.574 120.827 120.300 -0.078 0.000 2.387 52 Y HA 0.436 4.993 4.550 0.011 0.000 0.336 52 Y C -0.209 175.387 175.900 -0.507 0.000 1.067 52 Y CA -1.271 56.783 58.100 -0.077 0.000 1.114 52 Y CB 0.835 39.383 38.460 0.147 0.000 1.208 52 Y HN -0.052 nan 8.280 nan 0.000 0.458 53 H N 1.039 120.255 119.070 0.243 0.000 2.821 53 H HA 0.389 4.948 4.556 0.004 0.000 0.373 53 H C -1.026 174.288 175.328 -0.024 0.000 1.165 53 H CA -0.989 55.087 56.048 0.048 0.000 1.154 53 H CB 2.484 32.257 29.762 0.017 0.000 1.765 53 H HN 0.755 nan 8.280 nan 0.000 0.549 54 E N 1.319 121.416 120.200 -0.172 0.000 2.277 54 E HA 0.561 4.914 4.350 0.006 0.000 0.266 54 E C -1.504 174.707 176.600 -0.649 0.000 0.901 54 E CA -0.885 55.407 56.400 -0.180 0.000 0.782 54 E CB 2.301 32.001 29.700 0.000 0.000 1.228 54 E HN 0.374 nan 8.360 nan 0.000 0.424 55 Y N -0.005 120.313 120.300 0.031 0.000 2.492 55 Y HA 0.281 4.834 4.550 0.005 0.000 0.346 55 Y C -0.113 175.815 175.900 0.047 0.000 0.997 55 Y CA -1.037 57.054 58.100 -0.014 0.000 1.025 55 Y CB 2.590 41.044 38.460 -0.010 0.000 1.263 55 Y HN 0.448 nan 8.280 nan 0.000 0.454 56 T N 2.574 117.244 114.554 0.195 0.000 2.901 56 T HA 0.292 4.646 4.350 0.006 0.000 0.301 56 T C -0.341 174.481 174.700 0.203 0.000 1.012 56 T CA -0.273 61.914 62.100 0.146 0.000 1.135 56 T CB 0.387 69.354 68.868 0.165 0.000 0.936 56 T HN 0.316 nan 8.240 nan 0.000 0.539 57 V N 5.299 125.300 119.914 0.146 0.000 2.311 57 V HA 0.293 4.417 4.120 0.006 0.000 0.275 57 V C 0.474 176.650 176.094 0.137 0.000 1.022 57 V CA -0.699 61.703 62.300 0.170 0.000 0.830 57 V CB 0.557 32.510 31.823 0.216 0.000 1.012 57 V HN 0.781 nan 8.190 nan 0.000 0.452 58 I N 4.100 124.769 120.570 0.165 0.000 2.710 58 I HA 0.050 4.223 4.170 0.006 0.000 0.286 58 I C 0.732 176.914 176.117 0.108 0.000 1.181 58 I CA 0.856 62.249 61.300 0.156 0.000 1.430 58 I CB 0.718 38.821 38.000 0.172 0.000 1.367 58 I HN 0.503 nan 8.210 nan 0.000 0.577 59 T N 7.851 122.455 114.554 0.084 0.000 2.801 59 T HA 0.303 4.656 4.350 0.006 0.000 0.306 59 T C -2.291 172.442 174.700 0.056 0.000 1.020 59 T CA -1.265 60.870 62.100 0.059 0.000 0.948 59 T CB 0.691 69.579 68.868 0.032 0.000 0.962 59 T HN 0.326 nan 8.240 nan 0.000 0.465 60 P HA 0.289 nan 4.420 nan 0.000 0.268 60 P C 1.107 178.427 177.300 0.034 0.000 1.204 60 P CA 0.495 63.622 63.100 0.044 0.000 0.768 60 P CB 0.564 32.286 31.700 0.037 0.000 0.842 61 G N 1.364 110.183 108.800 0.032 0.000 2.241 61 G HA2 -0.183 3.781 3.960 0.006 0.000 0.244 61 G HA3 -0.183 3.781 3.960 0.006 0.000 0.244 61 G C 0.416 175.330 174.900 0.022 0.000 0.998 61 G CA 0.089 45.203 45.100 0.024 0.000 0.621 61 G HN 0.888 nan 8.290 nan 0.000 0.519 62 A N 0.440 123.275 122.820 0.025 0.000 2.371 62 A HA 0.679 5.003 4.320 0.006 0.000 0.257 62 A C 1.377 178.975 177.584 0.024 0.000 1.089 62 A CA 0.817 52.863 52.037 0.015 0.000 0.794 62 A CB 0.252 19.257 19.000 0.008 0.000 1.029 62 A HN 1.089 nan 8.150 nan 0.000 0.488 63 R N 0.505 121.013 120.500 0.013 0.000 2.276 63 R HA 0.076 4.420 4.340 0.006 0.000 0.196 63 R C 0.583 176.898 176.300 0.026 0.000 0.961 63 R CA 1.064 57.177 56.100 0.022 0.000 1.024 63 R CB -0.476 29.832 30.300 0.013 0.000 0.940 63 R HN 0.708 nan 8.270 nan 0.000 0.480 64 T N -3.020 111.536 114.554 0.004 0.000 2.718 64 T HA 0.343 4.697 4.350 0.006 0.000 0.267 64 T C 0.814 175.484 174.700 -0.049 0.000 0.957 64 T CA -1.039 61.049 62.100 -0.020 0.000 1.025 64 T CB 1.651 70.485 68.868 -0.058 0.000 1.355 64 T HN -0.021 nan 8.240 nan 0.000 0.572 65 R N -0.028 120.377 120.500 -0.159 0.000 2.237 65 R HA 0.282 4.625 4.340 0.006 0.000 0.219 65 R C 1.542 177.753 176.300 -0.149 0.000 1.080 65 R CA 1.031 56.959 56.100 -0.286 0.000 0.995 65 R CB -1.045 28.982 30.300 -0.456 0.000 0.875 65 R HN 1.013 nan 8.270 nan 0.000 0.462 66 G N -0.470 108.261 108.800 -0.115 0.000 2.601 66 G HA2 -0.359 3.604 3.960 0.006 0.000 0.252 66 G HA3 -0.359 3.604 3.960 0.006 0.000 0.252 66 G C 0.412 175.241 174.900 -0.118 0.000 1.294 66 G CA 0.240 45.282 45.100 -0.096 0.000 0.912 66 G HN 0.324 nan 8.290 nan 0.000 0.574 67 T N -2.338 112.151 114.554 -0.108 0.000 3.084 67 T HA 0.455 4.809 4.350 0.006 0.000 0.270 67 T C 0.764 175.339 174.700 -0.208 0.000 1.008 67 T CA 0.414 62.437 62.100 -0.128 0.000 0.900 67 T CB 0.155 68.946 68.868 -0.128 0.000 1.084 67 T HN 0.729 nan 8.240 nan 0.000 0.538 68 R N 1.663 122.064 120.500 -0.166 0.000 2.297 68 R HA 0.726 5.070 4.340 0.006 0.000 0.308 68 R C -0.276 175.911 176.300 -0.188 0.000 1.029 68 R CA -0.748 55.218 56.100 -0.223 0.000 0.929 68 R CB 0.849 31.131 30.300 -0.030 0.000 1.046 68 R HN 0.106 nan 8.270 nan 0.000 0.461 69 R N 2.401 122.712 120.500 -0.315 0.000 2.739 69 R HA 0.468 4.812 4.340 0.006 0.000 0.271 69 R C -0.803 175.473 176.300 -0.040 0.000 1.010 69 R CA -0.853 55.176 56.100 -0.119 0.000 0.897 69 R CB 1.789 32.009 30.300 -0.133 0.000 1.236 69 R HN 0.530 nan 8.270 nan 0.000 0.466 70 I N 2.776 123.436 120.570 0.150 0.000 2.406 70 I HA 0.362 4.536 4.170 0.006 0.000 0.290 70 I C -0.321 175.966 176.117 0.283 0.000 0.999 70 I CA -0.880 60.563 61.300 0.240 0.000 1.124 70 I CB 1.546 39.700 38.000 0.256 0.000 1.289 70 I HN 0.230 nan 8.210 nan 0.000 0.441 71 I N 6.016 126.748 120.570 0.270 0.000 2.378 71 I HA 0.286 4.460 4.170 0.006 0.000 0.291 71 I C 0.176 176.505 176.117 0.353 0.000 0.992 71 I CA -0.665 60.776 61.300 0.235 0.000 1.154 71 I CB 1.307 39.287 38.000 -0.034 0.000 1.315 71 I HN 0.612 nan 8.210 nan 0.000 0.448 72 C N 3.492 123.028 119.300 0.394 0.000 2.365 72 C HA 0.988 5.452 4.460 0.006 0.000 0.349 72 C C 0.575 175.809 174.990 0.406 0.000 1.191 72 C CA -0.470 58.736 59.018 0.314 0.000 2.114 72 C CB 0.813 28.703 27.740 0.250 0.000 2.367 72 C HN 0.887 nan 8.230 nan 0.000 0.530 73 G N 0.211 109.177 108.800 0.276 0.000 2.667 73 G HA2 0.534 4.497 3.960 0.006 0.000 0.310 73 G HA3 0.534 4.497 3.960 0.006 0.000 0.310 73 G C 0.041 174.737 174.900 -0.339 0.000 1.259 73 G CA -0.441 44.719 45.100 0.100 0.000 1.019 73 G HN 0.848 nan 8.290 nan 0.000 0.496 74 E N -0.490 119.097 120.200 -1.022 0.000 2.371 74 E HA 0.164 4.517 4.350 0.006 0.000 0.194 74 E C 1.523 177.998 176.600 -0.207 0.000 1.012 74 E CA 0.185 56.246 56.400 -0.564 0.000 0.860 74 E CB 0.318 29.600 29.700 -0.696 0.000 0.811 74 E HN 0.481 nan 8.360 nan 0.000 0.502 75 A N 1.641 124.422 122.820 -0.066 0.000 2.327 75 A HA 0.158 4.482 4.320 0.006 0.000 0.255 75 A C 0.571 178.147 177.584 -0.013 0.000 1.099 75 A CA -0.341 51.706 52.037 0.018 0.000 0.801 75 A CB 0.077 19.135 19.000 0.097 0.000 1.062 75 A HN 0.158 nan 8.150 nan 0.000 0.496 76 T N 0.190 114.741 114.554 -0.006 0.000 2.853 76 T HA 0.337 4.690 4.350 0.006 0.000 0.298 76 T C 0.218 174.904 174.700 -0.024 0.000 0.978 76 T CA 0.200 62.290 62.100 -0.016 0.000 1.152 76 T CB 0.723 69.585 68.868 -0.010 0.000 0.914 76 T HN 0.733 nan 8.240 nan 0.000 0.539 77 Q N -0.887 118.892 119.800 -0.035 0.000 2.406 77 Q HA -0.214 4.129 4.340 0.006 0.000 0.236 77 Q C -0.007 175.941 176.000 -0.087 0.000 0.799 77 Q CA 1.297 57.070 55.803 -0.050 0.000 1.286 77 Q CB -1.524 27.191 28.738 -0.039 0.000 1.615 77 Q HN 1.010 nan 8.270 nan 0.000 0.621 78 E N 1.532 121.681 120.200 -0.085 0.000 1.814 78 E HA 0.096 4.450 4.350 0.006 0.000 0.264 78 E C -0.783 175.667 176.600 -0.250 0.000 1.179 78 E CA 0.049 56.349 56.400 -0.167 0.000 0.972 78 E CB 0.345 30.040 29.700 -0.009 0.000 1.077 78 E HN 0.048 nan 8.360 nan 0.000 0.417 79 D N 3.706 123.887 120.400 -0.365 0.000 2.757 79 D HA 0.185 4.829 4.640 0.006 0.000 0.249 79 D C -1.035 175.056 176.300 -0.348 0.000 1.168 79 D CA -0.413 53.448 54.000 -0.232 0.000 0.870 79 D CB 1.220 41.979 40.800 -0.068 0.000 1.411 79 D HN 0.322 nan 8.370 nan 0.000 0.525 80 Y N 0.739 121.131 120.300 0.154 0.000 2.409 80 Y HA 0.374 4.927 4.550 0.004 0.000 0.339 80 Y C -0.358 175.706 175.900 0.274 0.000 1.033 80 Y CA -1.084 57.136 58.100 0.201 0.000 1.094 80 Y CB 1.555 40.106 38.460 0.152 0.000 1.210 80 Y HN 0.334 nan 8.280 nan 0.000 0.456 81 Y N 1.025 121.502 120.300 0.294 0.000 2.409 81 Y HA 0.623 5.176 4.550 0.006 0.000 0.339 81 Y C -0.581 175.379 175.900 0.100 0.000 1.033 81 Y CA -0.710 57.489 58.100 0.165 0.000 1.094 81 Y CB 1.964 40.476 38.460 0.087 0.000 1.210 81 Y HN 0.627 nan 8.280 nan 0.000 0.456 82 T N 3.570 117.648 114.554 -0.794 0.000 2.881 82 T HA 0.474 4.827 4.350 0.006 0.000 0.290 82 T C 0.279 174.316 174.700 -1.106 0.000 1.000 82 T CA -0.082 61.492 62.100 -0.876 0.000 0.978 82 T CB 0.697 68.967 68.868 -0.996 0.000 0.997 82 T HN 0.925 nan 8.240 nan 0.000 0.443 83 G N 2.189 110.577 108.800 -0.687 0.000 3.324 83 G HA2 0.214 4.177 3.960 0.006 0.000 0.251 83 G HA3 0.214 4.177 3.960 0.006 0.000 0.251 83 G C 0.173 174.916 174.900 -0.261 0.000 1.072 83 G CA -0.212 44.656 45.100 -0.387 0.000 0.787 83 G HN 0.765 nan 8.290 nan 0.000 0.537 84 D N -2.013 118.193 120.400 -0.324 0.000 2.804 84 D HA 0.084 4.728 4.640 0.006 0.000 0.308 84 D C 0.490 176.653 176.300 -0.229 0.000 1.371 84 D CA -1.090 52.780 54.000 -0.217 0.000 0.823 84 D CB -1.151 39.553 40.800 -0.159 0.000 1.126 84 D HN 0.229 nan 8.370 nan 0.000 0.467 85 H N 1.272 120.034 119.070 -0.513 0.000 2.677 85 H HA -0.286 4.274 4.556 0.007 0.000 0.321 85 H C -0.604 174.359 175.328 -0.607 0.000 1.171 85 H CA 1.104 56.727 56.048 -0.709 0.000 1.139 85 H CB -1.254 28.267 29.762 -0.400 0.000 1.515 85 H HN 0.383 nan 8.280 nan 0.000 0.423 86 Y N -3.884 116.103 120.300 -0.523 0.000 4.729 86 Y HA -0.342 4.212 4.550 0.007 0.000 0.239 86 Y C 1.595 177.290 175.900 -0.342 0.000 1.043 86 Y CA 1.118 58.882 58.100 -0.560 0.000 2.045 86 Y CB -2.142 36.240 38.460 -0.130 0.000 1.599 86 Y HN 0.477 nan 8.280 nan 0.000 0.655 87 A N -0.285 122.408 122.820 -0.212 0.000 1.898 87 A HA 0.236 4.559 4.320 0.006 0.000 0.214 87 A C 1.439 178.956 177.584 -0.111 0.000 1.183 87 A CA 1.771 53.759 52.037 -0.082 0.000 0.622 87 A CB -0.118 18.841 19.000 -0.069 0.000 0.824 87 A HN 0.726 nan 8.150 nan 0.000 0.444 88 T N -3.788 110.604 114.554 -0.270 0.000 2.906 88 T HA 0.699 5.053 4.350 0.006 0.000 0.295 88 T C -0.968 173.471 174.700 -0.435 0.000 1.061 88 T CA -0.709 61.282 62.100 -0.181 0.000 1.000 88 T CB 1.496 70.324 68.868 -0.067 0.000 1.103 88 T HN 0.097 nan 8.240 nan 0.000 0.486 89 F N 0.265 120.207 119.950 -0.013 0.000 2.588 89 F HA 0.709 5.241 4.527 0.008 0.000 0.310 89 F C 0.070 175.932 175.800 0.104 0.000 1.082 89 F CA -0.751 57.256 58.000 0.012 0.000 0.929 89 F CB 2.858 41.814 39.000 -0.073 0.000 1.254 89 F HN 0.708 nan 8.300 nan 0.000 0.455 90 S N 2.258 118.197 115.700 0.398 0.000 2.536 90 S HA 0.578 5.051 4.470 0.006 0.000 0.287 90 S C -1.339 173.494 174.600 0.387 0.000 1.101 90 S CA -0.620 57.772 58.200 0.321 0.000 0.950 90 S CB 2.094 65.434 63.200 0.234 0.000 1.056 90 S HN 0.559 nan 8.310 nan 0.000 0.481 91 L N 3.453 124.860 121.223 0.307 0.000 2.367 91 L HA 0.454 4.798 4.340 0.006 0.000 0.275 91 L C -0.734 176.180 176.870 0.075 0.000 1.129 91 L CA 0.090 55.022 54.840 0.153 0.000 0.839 91 L CB 0.003 42.124 42.059 0.104 0.000 1.133 91 L HN 0.601 nan 8.230 nan 0.000 0.453 92 I N 4.643 125.223 120.570 0.016 0.000 2.416 92 I HA 0.107 4.280 4.170 0.006 0.000 0.288 92 I C -0.111 175.997 176.117 -0.015 0.000 1.051 92 I CA -0.110 61.197 61.300 0.012 0.000 1.375 92 I CB 0.650 38.657 38.000 0.012 0.000 1.407 92 I HN 0.580 nan 8.210 nan 0.000 0.516 93 D N 6.496 126.892 120.400 -0.007 0.000 2.396 93 D HA 0.121 4.765 4.640 0.006 0.000 0.225 93 D C 0.581 176.870 176.300 -0.018 0.000 1.121 93 D CA -0.190 53.803 54.000 -0.011 0.000 0.853 93 D CB 1.091 41.889 40.800 -0.003 0.000 1.043 93 D HN 0.474 nan 8.370 nan 0.000 0.500 94 Q N 1.432 121.220 119.800 -0.021 0.000 2.482 94 Q HA -0.033 4.311 4.340 0.006 0.000 0.209 94 Q C 1.382 177.371 176.000 -0.018 0.000 0.961 94 Q CA 0.794 56.584 55.803 -0.022 0.000 0.945 94 Q CB 0.246 28.970 28.738 -0.023 0.000 1.012 94 Q HN 0.551 nan 8.270 nan 0.000 0.515 95 T N -3.297 111.248 114.554 -0.015 0.000 3.086 95 T HA 0.128 4.482 4.350 0.006 0.000 0.250 95 T C 0.817 175.509 174.700 -0.012 0.000 1.074 95 T CA -0.145 61.948 62.100 -0.012 0.000 0.988 95 T CB -0.266 68.597 68.868 -0.009 0.000 0.988 95 T HN 0.356 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.591 118.600 -0.014 0.000 2.653 96 c HA 0.000 4.574 4.570 0.006 0.000 0.325 96 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 96 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568