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 2qbg_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.549 176.300 0.416 0.000 1.140 1 M CA 0.000 55.422 55.300 0.203 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 Y N 0.071 120.398 120.300 0.045 0.000 2.536 2 Y HA 0.841 5.391 4.550 -0.000 0.000 0.347 2 Y C -0.262 175.681 175.900 0.072 0.000 1.000 2 Y CA -1.280 56.856 58.100 0.060 0.000 1.051 2 Y CB 2.409 40.901 38.460 0.054 0.000 1.259 2 Y HN 0.730 nan 8.280 nan 0.000 0.468 3 A N 2.182 125.091 122.820 0.149 0.000 2.364 3 A HA 0.521 4.841 4.320 -0.000 0.000 0.303 3 A C -1.607 176.112 177.584 0.226 0.000 1.078 3 A CA -0.534 51.597 52.037 0.156 0.000 0.970 3 A CB -0.503 18.555 19.000 0.097 0.000 1.497 3 A HN 0.831 nan 8.150 nan 0.000 0.376 4 V N 0.684 120.725 119.914 0.212 0.000 2.607 4 V HA 0.986 5.106 4.120 -0.000 0.000 0.289 4 V C -0.364 175.925 176.094 0.325 0.000 1.053 4 V CA -0.446 61.977 62.300 0.205 0.000 0.996 4 V CB 0.492 32.373 31.823 0.097 0.000 0.995 4 V HN 1.555 nan 8.190 nan 0.000 0.476 5 F N 0.973 120.911 119.950 -0.021 0.000 2.678 5 F HA 0.669 5.196 4.527 -0.000 0.000 0.308 5 F C -0.851 174.886 175.800 -0.104 0.000 1.118 5 F CA -1.558 56.400 58.000 -0.071 0.000 0.959 5 F CB 1.716 40.632 39.000 -0.141 0.000 1.305 5 F HN 0.572 nan 8.300 nan 0.000 0.443 6 Q N 2.559 122.291 119.800 -0.113 0.000 2.307 6 Q HA 0.416 4.756 4.340 -0.000 0.000 0.261 6 Q C 0.280 176.139 176.000 -0.236 0.000 1.051 6 Q CA 0.554 56.256 55.803 -0.167 0.000 0.911 6 Q CB 1.028 29.741 28.738 -0.042 0.000 1.227 6 Q HN 0.897 nan 8.270 nan 0.000 0.418 7 S N 2.619 118.126 115.700 -0.320 0.000 2.574 7 S HA 0.415 4.885 4.470 -0.000 0.000 0.160 7 S C 1.270 175.838 174.600 -0.053 0.000 1.125 7 S CA 0.036 58.086 58.200 -0.250 0.000 1.836 7 S CB -0.997 62.076 63.200 -0.212 0.000 0.514 7 S HN 0.619 nan 8.310 nan 0.000 0.411 8 G N 0.600 109.400 108.800 0.000 0.000 2.630 8 G HA2 0.333 4.293 3.960 -0.000 0.000 0.195 8 G HA3 0.333 4.293 3.960 -0.000 0.000 0.195 8 G C 1.123 176.026 174.900 0.006 0.000 1.493 8 G CA 0.419 45.535 45.100 0.027 0.000 0.890 8 G HN 0.960 nan 8.290 nan 0.000 0.475 9 G N -0.877 107.923 108.800 -0.001 0.000 3.159 9 G HA2 0.424 4.384 3.960 -0.000 0.000 0.232 9 G HA3 0.424 4.384 3.960 -0.000 0.000 0.232 9 G C 0.400 175.270 174.900 -0.049 0.000 1.116 9 G CA -0.081 45.011 45.100 -0.013 0.000 0.767 9 G HN 0.458 nan 8.290 nan 0.000 0.547 10 K N 0.121 120.472 120.400 -0.083 0.000 2.295 10 K HA 0.597 4.917 4.320 -0.000 0.000 0.239 10 K C -0.111 176.322 176.600 -0.279 0.000 0.991 10 K CA -0.612 55.568 56.287 -0.179 0.000 0.845 10 K CB 1.667 34.030 32.500 -0.229 0.000 1.197 10 K HN 0.020 nan 8.250 nan 0.000 0.441 11 Q N 0.397 119.976 119.800 -0.368 0.000 2.166 11 Q HA 0.410 4.750 4.340 -0.000 0.000 0.226 11 Q C -0.946 174.606 176.000 -0.747 0.000 0.989 11 Q CA -0.750 54.801 55.803 -0.419 0.000 0.966 11 Q CB 1.134 29.728 28.738 -0.240 0.000 1.173 11 Q HN 0.490 nan 8.270 nan 0.000 0.509 12 H N -0.295 118.449 119.070 -0.544 0.000 3.042 12 H HA 0.248 4.804 4.556 -0.000 0.000 0.345 12 H C -1.326 173.879 175.328 -0.205 0.000 1.052 12 H CA -0.517 55.259 56.048 -0.453 0.000 1.311 12 H CB 1.363 30.694 29.762 -0.718 0.000 1.810 12 H HN 0.236 nan 8.280 nan 0.000 0.505 13 R N 3.606 124.087 120.500 -0.032 0.000 2.280 13 R HA 0.491 4.831 4.340 -0.000 0.000 0.326 13 R C -1.276 174.985 176.300 -0.065 0.000 1.080 13 R CA -0.509 55.548 56.100 -0.071 0.000 1.002 13 R CB 0.367 30.550 30.300 -0.196 0.000 1.136 13 R HN 0.413 nan 8.270 nan 0.000 0.509 14 V N 1.839 121.782 119.914 0.049 0.000 3.078 14 V HA 0.705 4.825 4.120 -0.000 0.000 0.311 14 V C -0.925 175.194 176.094 0.043 0.000 1.138 14 V CA -0.476 61.853 62.300 0.048 0.000 1.007 14 V CB 2.488 34.398 31.823 0.145 0.000 1.045 14 V HN 0.772 nan 8.190 nan 0.000 0.432 15 S N 2.539 118.263 115.700 0.040 0.000 2.689 15 S HA 0.638 5.108 4.470 -0.000 0.000 0.306 15 S C -0.400 174.228 174.600 0.047 0.000 1.104 15 S CA -0.458 57.779 58.200 0.060 0.000 0.973 15 S CB 1.482 64.736 63.200 0.090 0.000 1.121 15 S HN 1.212 nan 8.310 nan 0.000 0.523 16 E N -0.026 120.199 120.200 0.041 0.000 2.376 16 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 16 E C 0.956 177.575 176.600 0.032 0.000 1.009 16 E CA -0.188 56.229 56.400 0.027 0.000 0.902 16 E CB 0.016 29.728 29.700 0.020 0.000 0.972 16 E HN 1.226 nan 8.360 nan 0.000 0.439 17 G N 3.254 112.071 108.800 0.029 0.000 2.799 17 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.200 17 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.200 17 G C -0.180 174.740 174.900 0.033 0.000 1.206 17 G CA -0.064 45.054 45.100 0.029 0.000 0.827 17 G HN 0.750 nan 8.290 nan 0.000 0.511 18 Q N 1.988 121.812 119.800 0.039 0.000 2.314 18 Q HA 0.560 4.900 4.340 -0.000 0.000 0.258 18 Q C 0.185 176.214 176.000 0.049 0.000 0.954 18 Q CA 0.225 56.053 55.803 0.042 0.000 0.890 18 Q CB 0.797 29.560 28.738 0.042 0.000 1.210 18 Q HN 0.529 nan 8.270 nan 0.000 0.410 19 T N -0.171 114.413 114.554 0.050 0.000 2.909 19 T HA 0.576 4.926 4.350 -0.000 0.000 0.289 19 T C -0.030 174.708 174.700 0.063 0.000 1.005 19 T CA -0.767 61.370 62.100 0.061 0.000 1.084 19 T CB 1.148 70.055 68.868 0.066 0.000 0.975 19 T HN 0.447 nan 8.240 nan 0.000 0.509 20 V N 2.513 122.467 119.914 0.067 0.000 2.962 20 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 20 V C -0.162 175.960 176.094 0.046 0.000 1.099 20 V CA -1.378 60.941 62.300 0.031 0.000 0.971 20 V CB 2.134 33.937 31.823 -0.033 0.000 1.028 20 V HN 1.137 nan 8.190 nan 0.000 0.430 21 R N 3.509 124.034 120.500 0.041 0.000 2.562 21 R HA 0.933 5.273 4.340 -0.000 0.000 0.298 21 R C -1.603 174.738 176.300 0.068 0.000 0.961 21 R CA -0.705 55.478 56.100 0.138 0.000 0.881 21 R CB 1.594 32.037 30.300 0.239 0.000 1.159 21 R HN 0.606 nan 8.270 nan 0.000 0.450 22 L N -0.617 120.668 121.223 0.104 0.000 2.397 22 L HA 0.516 4.856 4.340 -0.000 0.000 0.251 22 L C -0.425 176.528 176.870 0.138 0.000 1.064 22 L CA -1.707 53.185 54.840 0.086 0.000 0.859 22 L CB 1.329 43.374 42.059 -0.022 0.000 1.468 22 L HN 0.447 nan 8.230 nan 0.000 0.411 23 E N 1.768 122.040 120.200 0.120 0.000 2.608 23 E HA -0.088 4.262 4.350 -0.000 0.000 0.259 23 E C -0.165 176.478 176.600 0.071 0.000 0.951 23 E CA 0.283 56.750 56.400 0.113 0.000 0.945 23 E CB 0.318 30.069 29.700 0.084 0.000 0.916 23 E HN 0.441 nan 8.360 nan 0.000 0.477 24 K N 3.635 124.067 120.400 0.052 0.000 2.359 24 K HA -0.190 4.130 4.320 -0.000 0.000 0.256 24 K C -0.674 175.863 176.600 -0.104 0.000 1.194 24 K CA 0.127 56.360 56.287 -0.090 0.000 1.234 24 K CB -0.084 32.324 32.500 -0.154 0.000 0.776 24 K HN 0.201 nan 8.250 nan 0.000 0.504 25 L N 4.653 125.814 121.223 -0.103 0.000 2.305 25 L HA 0.066 4.406 4.340 -0.000 0.000 0.281 25 L C 0.863 177.692 176.870 -0.068 0.000 1.085 25 L CA 0.363 55.189 54.840 -0.022 0.000 0.813 25 L CB 1.249 43.355 42.059 0.078 0.000 1.157 25 L HN 0.551 nan 8.230 nan 0.000 0.436 26 D N 3.910 124.283 120.400 -0.045 0.000 2.982 26 D HA 0.071 4.711 4.640 -0.000 0.000 0.238 26 D C -0.280 176.023 176.300 0.004 0.000 1.168 26 D CA 0.230 54.203 54.000 -0.047 0.000 0.947 26 D CB -0.096 40.673 40.800 -0.052 0.000 1.147 26 D HN 0.115 nan 8.370 nan 0.000 0.450 27 I N 0.330 120.937 120.570 0.062 0.000 2.957 27 I HA 0.399 4.569 4.170 -0.000 0.000 0.310 27 I C 1.101 177.288 176.117 0.116 0.000 1.063 27 I CA -1.282 60.058 61.300 0.066 0.000 1.033 27 I CB 0.940 38.970 38.000 0.049 0.000 1.230 27 I HN -0.084 nan 8.210 nan 0.000 0.447 28 A N 2.505 125.338 122.820 0.021 0.000 2.245 28 A HA 0.294 4.614 4.320 -0.000 0.000 0.279 28 A C 0.977 178.473 177.584 -0.146 0.000 1.290 28 A CA 0.461 52.473 52.037 -0.041 0.000 0.819 28 A CB -0.311 18.659 19.000 -0.050 0.000 1.173 28 A HN 0.798 nan 8.150 nan 0.000 0.508 29 T N -0.934 113.501 114.554 -0.199 0.000 3.069 29 T HA 0.358 4.708 4.350 -0.000 0.000 0.252 29 T C 1.089 175.707 174.700 -0.138 0.000 1.053 29 T CA 0.689 62.633 62.100 -0.261 0.000 0.964 29 T CB 0.410 69.120 68.868 -0.263 0.000 1.005 29 T HN 0.955 nan 8.240 nan 0.000 0.532 30 G N 0.688 109.432 108.800 -0.094 0.000 3.040 30 G HA2 0.183 4.143 3.960 -0.000 0.000 0.214 30 G HA3 0.183 4.143 3.960 -0.000 0.000 0.214 30 G C -0.008 174.861 174.900 -0.052 0.000 1.093 30 G CA -0.355 44.707 45.100 -0.064 0.000 0.931 30 G HN 0.365 nan 8.290 nan 0.000 0.632 31 E N 1.607 121.775 120.200 -0.054 0.000 2.316 31 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 31 E C -0.354 176.213 176.600 -0.056 0.000 1.029 31 E CA 0.045 56.414 56.400 -0.050 0.000 0.871 31 E CB 1.059 30.731 29.700 -0.047 0.000 1.022 31 E HN -0.049 nan 8.360 nan 0.000 0.418 32 T N 1.937 116.453 114.554 -0.064 0.000 2.910 32 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 32 T C -0.134 174.492 174.700 -0.124 0.000 1.015 32 T CA -0.635 61.415 62.100 -0.084 0.000 1.094 32 T CB 0.797 69.618 68.868 -0.078 0.000 0.968 32 T HN 0.339 nan 8.240 nan 0.000 0.521 33 V N 0.600 120.402 119.914 -0.188 0.000 2.876 33 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 33 V C -0.811 174.990 176.094 -0.488 0.000 1.085 33 V CA -1.104 61.011 62.300 -0.308 0.000 0.945 33 V CB 2.112 33.733 31.823 -0.337 0.000 1.017 33 V HN 0.805 nan 8.190 nan 0.000 0.428 34 E N 2.147 122.041 120.200 -0.510 0.000 2.235 34 E HA 0.735 5.085 4.350 -0.000 0.000 0.265 34 E C -1.814 174.382 176.600 -0.673 0.000 0.940 34 E CA -0.506 55.590 56.400 -0.507 0.000 0.819 34 E CB 2.450 32.005 29.700 -0.242 0.000 1.206 34 E HN 0.677 nan 8.360 nan 0.000 0.409 35 F N 0.825 120.695 119.950 -0.133 0.000 2.434 35 F HA 0.391 4.918 4.527 -0.000 0.000 0.355 35 F C 0.420 176.151 175.800 -0.116 0.000 1.115 35 F CA -0.728 57.204 58.000 -0.114 0.000 1.010 35 F CB 1.628 40.533 39.000 -0.158 0.000 1.234 35 F HN 0.551 nan 8.300 nan 0.000 0.439 36 A N 1.817 124.660 122.820 0.040 0.000 2.370 36 A HA 0.252 4.572 4.320 -0.000 0.000 0.238 36 A C 1.079 178.582 177.584 -0.134 0.000 1.289 36 A CA 0.067 52.092 52.037 -0.021 0.000 0.885 36 A CB -0.500 18.486 19.000 -0.023 0.000 0.961 36 A HN 0.692 nan 8.150 nan 0.000 0.499 37 E N -0.712 119.366 120.200 -0.204 0.000 2.474 37 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 37 E C 0.544 177.019 176.600 -0.209 0.000 1.039 37 E CA -0.119 55.866 56.400 -0.691 0.000 0.881 37 E CB -0.132 29.200 29.700 -0.613 0.000 0.970 37 E HN 0.244 nan 8.360 nan 0.000 0.486 38 V N 2.668 122.610 119.914 0.048 0.000 2.780 38 V HA -0.122 3.998 4.120 -0.000 0.000 0.301 38 V C 0.298 176.539 176.094 0.245 0.000 1.168 38 V CA 0.914 63.314 62.300 0.166 0.000 1.305 38 V CB 0.067 31.960 31.823 0.116 0.000 0.858 38 V HN 0.453 nan 8.190 nan 0.000 0.502 39 L N 4.811 126.186 121.223 0.253 0.000 3.347 39 L HA 0.701 5.041 4.340 -0.000 0.000 0.306 39 L C -0.262 176.709 176.870 0.167 0.000 1.301 39 L CA -0.192 54.794 54.840 0.243 0.000 0.985 39 L CB 0.227 42.455 42.059 0.282 0.000 1.400 39 L HN 0.651 nan 8.230 nan 0.000 0.601 40 M N 2.131 121.826 119.600 0.158 0.000 2.483 40 M HA 0.343 4.823 4.480 -0.000 0.000 0.266 40 M C -2.261 174.135 176.300 0.161 0.000 0.936 40 M CA -0.157 55.232 55.300 0.147 0.000 0.843 40 M CB 2.286 34.979 32.600 0.156 0.000 1.911 40 M HN 0.107 nan 8.290 nan 0.000 0.563 41 I N 0.878 121.532 120.570 0.141 0.000 3.002 41 I HA 0.732 4.902 4.170 -0.000 0.000 0.310 41 I C 0.655 176.848 176.117 0.127 0.000 1.087 41 I CA -0.539 60.845 61.300 0.140 0.000 1.017 41 I CB 0.986 39.041 38.000 0.093 0.000 1.226 41 I HN 0.859 nan 8.210 nan 0.000 0.443 42 A N 3.851 126.744 122.820 0.122 0.000 2.109 42 A HA 0.160 4.480 4.320 -0.000 0.000 0.220 42 A C 0.840 178.411 177.584 -0.022 0.000 1.613 42 A CA 1.187 53.225 52.037 0.001 0.000 0.620 42 A CB -0.754 18.245 19.000 -0.001 0.000 1.212 42 A HN 1.075 nan 8.150 nan 0.000 0.508 43 N N -1.499 117.198 118.700 -0.004 0.000 4.978 43 N HA -0.240 4.500 4.740 -0.000 0.000 0.303 43 N C 1.072 176.566 175.510 -0.026 0.000 0.902 43 N CA 1.269 54.315 53.050 -0.006 0.000 1.111 43 N CB -1.421 37.072 38.487 0.009 0.000 0.776 43 N HN 0.977 nan 8.380 nan 0.000 0.578 44 G N 0.003 108.794 108.800 -0.016 0.000 2.480 44 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 44 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 44 G C 0.252 175.136 174.900 -0.027 0.000 1.200 44 G CA 1.645 46.733 45.100 -0.021 0.000 0.782 44 G HN 0.889 nan 8.290 nan 0.000 0.554 45 E N 1.837 122.027 120.200 -0.017 0.000 2.165 45 E HA 0.255 4.605 4.350 -0.000 0.000 0.266 45 E C -0.605 175.989 176.600 -0.010 0.000 0.889 45 E CA -0.723 55.668 56.400 -0.016 0.000 0.756 45 E CB 0.913 30.609 29.700 -0.006 0.000 1.131 45 E HN 0.732 nan 8.360 nan 0.000 0.411 46 E N 0.959 121.147 120.200 -0.020 0.000 2.694 46 E HA 0.035 4.385 4.350 -0.000 0.000 0.250 46 E C -0.166 176.447 176.600 0.022 0.000 0.963 46 E CA -0.184 56.214 56.400 -0.002 0.000 0.949 46 E CB 0.226 29.922 29.700 -0.007 0.000 0.911 46 E HN 0.184 nan 8.360 nan 0.000 0.500 47 V N 3.999 123.937 119.914 0.040 0.000 2.052 47 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 47 V C 0.099 176.228 176.094 0.058 0.000 1.668 47 V CA -0.509 61.819 62.300 0.046 0.000 1.621 47 V CB -1.713 30.141 31.823 0.052 0.000 1.488 47 V HN 0.603 nan 8.190 nan 0.000 0.513 48 K N 1.641 122.071 120.400 0.050 0.000 2.489 48 K HA 0.267 4.587 4.320 -0.000 0.000 0.278 48 K C -0.182 176.445 176.600 0.046 0.000 1.000 48 K CA -0.118 56.201 56.287 0.054 0.000 1.012 48 K CB 0.068 32.592 32.500 0.041 0.000 0.903 48 K HN 0.550 nan 8.250 nan 0.000 0.485 49 I N -0.008 120.594 120.570 0.053 0.000 2.363 49 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 49 I C 1.111 177.233 176.117 0.008 0.000 1.075 49 I CA -0.120 61.203 61.300 0.038 0.000 1.333 49 I CB 1.021 39.055 38.000 0.056 0.000 1.415 49 I HN 0.744 nan 8.210 nan 0.000 0.502 50 G N 5.624 114.426 108.800 0.002 0.000 2.422 50 G HA2 0.091 4.051 3.960 -0.000 0.000 0.218 50 G HA3 0.091 4.051 3.960 -0.000 0.000 0.218 50 G C 0.648 175.528 174.900 -0.032 0.000 1.140 50 G CA 0.986 46.080 45.100 -0.010 0.000 0.775 50 G HN 0.815 nan 8.290 nan 0.000 0.545 51 V N -4.138 115.748 119.914 -0.047 0.000 2.914 51 V HA 0.673 4.793 4.120 -0.000 0.000 0.314 51 V C -2.873 173.119 176.094 -0.171 0.000 1.084 51 V CA -3.262 58.981 62.300 -0.094 0.000 0.963 51 V CB 1.954 33.732 31.823 -0.075 0.000 1.025 51 V HN -0.127 nan 8.190 nan 0.000 0.432 52 P HA 0.016 nan 4.420 nan 0.000 0.255 52 P C -0.725 176.102 177.300 -0.788 0.000 1.132 52 P CA 0.983 63.624 63.100 -0.764 0.000 0.766 52 P CB -0.614 30.485 31.700 -1.002 0.000 0.715 53 F N -1.066 118.911 119.950 0.046 0.000 2.181 53 F HA -0.226 4.301 4.527 -0.000 0.000 0.318 53 F C 0.429 176.259 175.800 0.050 0.000 0.417 53 F CA -0.579 57.456 58.000 0.058 0.000 0.911 53 F CB -1.401 37.638 39.000 0.066 0.000 4.129 53 F HN 0.153 nan 8.300 nan 0.000 0.141 54 V N 2.703 122.771 119.914 0.257 0.000 2.546 54 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 54 V C 0.730 176.909 176.094 0.140 0.000 1.050 54 V CA 0.125 62.515 62.300 0.150 0.000 0.981 54 V CB 1.197 33.092 31.823 0.121 0.000 0.990 54 V HN 0.803 nan 8.190 nan 0.000 0.474 55 D N 4.987 125.445 120.400 0.097 0.000 2.349 55 D HA -0.072 4.568 4.640 -0.000 0.000 0.215 55 D C 0.972 177.318 176.300 0.076 0.000 1.075 55 D CA 1.556 55.605 54.000 0.081 0.000 0.934 55 D CB -0.990 39.843 40.800 0.054 0.000 1.234 55 D HN 0.746 nan 8.370 nan 0.000 0.492 56 G N -1.177 107.657 108.800 0.058 0.000 2.325 56 G HA2 0.541 4.501 3.960 -0.000 0.000 0.298 56 G HA3 0.541 4.501 3.960 -0.000 0.000 0.298 56 G C 0.057 174.985 174.900 0.048 0.000 1.134 56 G CA 0.008 45.136 45.100 0.047 0.000 0.876 56 G HN 0.692 nan 8.290 nan 0.000 0.452 57 G N -1.160 107.665 108.800 0.042 0.000 2.329 57 G HA2 0.502 4.462 3.960 -0.000 0.000 0.308 57 G HA3 0.502 4.462 3.960 -0.000 0.000 0.308 57 G C -1.695 173.224 174.900 0.031 0.000 1.587 57 G CA 0.100 45.223 45.100 0.037 0.000 0.978 57 G HN 1.654 nan 8.290 nan 0.000 0.685 58 V N 1.396 121.318 119.914 0.013 0.000 3.242 58 V HA 0.795 4.915 4.120 -0.000 0.000 0.298 58 V C -1.127 174.952 176.094 -0.026 0.000 1.352 58 V CA -1.064 61.233 62.300 -0.004 0.000 1.052 58 V CB 2.164 33.972 31.823 -0.025 0.000 1.101 58 V HN 0.910 nan 8.190 nan 0.000 0.446 59 I N 3.694 124.236 120.570 -0.047 0.000 2.355 59 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 59 I C -0.139 175.910 176.117 -0.114 0.000 0.999 59 I CA -0.514 60.731 61.300 -0.091 0.000 1.163 59 I CB 1.524 39.395 38.000 -0.214 0.000 1.316 59 I HN 0.476 nan 8.210 nan 0.000 0.454 60 K N 5.301 125.640 120.400 -0.102 0.000 2.201 60 K HA 0.778 5.098 4.320 -0.000 0.000 0.278 60 K C -0.795 175.749 176.600 -0.094 0.000 1.027 60 K CA -0.265 55.951 56.287 -0.118 0.000 0.909 60 K CB 1.396 33.846 32.500 -0.083 0.000 1.062 60 K HN 0.784 nan 8.250 nan 0.000 0.465 61 A N 2.983 125.734 122.820 -0.115 0.000 2.572 61 A HA 0.444 4.764 4.320 -0.000 0.000 0.295 61 A C -1.675 175.880 177.584 -0.049 0.000 1.072 61 A CA -0.714 51.298 52.037 -0.042 0.000 0.691 61 A CB 1.722 20.757 19.000 0.058 0.000 1.291 61 A HN 0.631 nan 8.150 nan 0.000 0.404 62 E N 0.533 120.727 120.200 -0.010 0.000 2.199 62 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 62 E C -0.455 176.155 176.600 0.016 0.000 0.899 62 E CA -0.542 55.850 56.400 -0.013 0.000 0.772 62 E CB 1.611 31.301 29.700 -0.016 0.000 1.155 62 E HN 1.159 nan 8.360 nan 0.000 0.408 63 V N 2.001 121.921 119.914 0.009 0.000 2.715 63 V HA 0.512 4.632 4.120 -0.000 0.000 0.299 63 V C -0.085 176.004 176.094 -0.008 0.000 1.054 63 V CA -0.617 61.701 62.300 0.029 0.000 1.077 63 V CB 1.054 32.892 31.823 0.024 0.000 0.972 63 V HN 0.406 nan 8.190 nan 0.000 0.484 64 V N 4.052 123.975 119.914 0.015 0.000 2.380 64 V HA 0.800 4.920 4.120 -0.000 0.000 0.272 64 V C 0.437 176.524 176.094 -0.010 0.000 1.011 64 V CA -0.119 62.180 62.300 -0.001 0.000 0.826 64 V CB -0.174 31.670 31.823 0.034 0.000 1.040 64 V HN 2.172 nan 8.190 nan 0.000 0.441 65 A N 3.113 125.875 122.820 -0.096 0.000 2.435 65 A HA -0.075 4.245 4.320 -0.000 0.000 0.686 65 A C -0.281 177.254 177.584 -0.082 0.000 0.139 65 A CA 0.304 52.274 52.037 -0.111 0.000 0.030 65 A CB -0.792 18.192 19.000 -0.027 0.000 3.973 65 A HN 0.952 nan 8.150 nan 0.000 0.548 66 H N 0.278 119.263 119.070 -0.141 0.000 2.559 66 H HA 0.865 5.421 4.556 -0.000 0.000 0.343 66 H C 0.881 175.999 175.328 -0.351 0.000 1.209 66 H CA -0.149 55.750 56.048 -0.249 0.000 1.287 66 H CB 1.576 31.299 29.762 -0.065 0.000 1.650 66 H HN 1.723 nan 8.280 nan 0.000 0.567 67 G N -0.332 108.203 108.800 -0.442 0.000 2.428 67 G HA2 0.417 4.377 3.960 -0.000 0.000 0.304 67 G HA3 0.417 4.377 3.960 -0.000 0.000 0.304 67 G C -1.513 173.264 174.900 -0.205 0.000 1.303 67 G CA -0.990 43.901 45.100 -0.348 0.000 0.825 67 G HN 0.423 nan 8.290 nan 0.000 0.484 68 R N 0.117 120.590 120.500 -0.045 0.000 2.451 68 R HA 0.549 4.889 4.340 -0.000 0.000 0.307 68 R C 0.544 176.876 176.300 0.053 0.000 0.965 68 R CA -0.469 55.514 56.100 -0.195 0.000 0.865 68 R CB 1.909 31.773 30.300 -0.725 0.000 1.174 68 R HN 0.846 nan 8.270 nan 0.000 0.455 69 G N 2.082 110.917 108.800 0.059 0.000 2.771 69 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.242 69 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.242 69 G C 0.004 174.845 174.900 -0.099 0.000 1.233 69 G CA -0.421 44.606 45.100 -0.121 0.000 0.858 69 G HN 0.650 nan 8.290 nan 0.000 0.591 70 E N -0.589 119.551 120.200 -0.100 0.000 2.485 70 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 70 E C 0.250 176.817 176.600 -0.056 0.000 1.090 70 E CA -0.157 56.201 56.400 -0.071 0.000 0.987 70 E CB 0.404 30.067 29.700 -0.061 0.000 0.974 70 E HN 0.512 nan 8.360 nan 0.000 0.455 71 K N 1.220 121.590 120.400 -0.049 0.000 2.249 71 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 71 K C -0.892 175.702 176.600 -0.009 0.000 1.033 71 K CA -0.577 55.687 56.287 -0.038 0.000 0.946 71 K CB 0.743 33.218 32.500 -0.042 0.000 1.005 71 K HN 0.553 nan 8.250 nan 0.000 0.469 72 V N 0.931 120.857 119.914 0.021 0.000 2.680 72 V HA 0.608 4.728 4.120 -0.000 0.000 0.309 72 V C -1.011 175.103 176.094 0.034 0.000 1.052 72 V CA -1.085 61.233 62.300 0.031 0.000 0.908 72 V CB 1.737 33.592 31.823 0.054 0.000 1.001 72 V HN 0.601 nan 8.190 nan 0.000 0.431 73 K N 4.018 124.427 120.400 0.016 0.000 2.213 73 K HA 0.618 4.938 4.320 -0.000 0.000 0.270 73 K C -0.904 175.703 176.600 0.011 0.000 1.002 73 K CA -0.331 55.963 56.287 0.011 0.000 0.868 73 K CB 2.174 34.672 32.500 -0.003 0.000 1.093 73 K HN 0.776 nan 8.250 nan 0.000 0.454 74 I N 3.500 124.080 120.570 0.017 0.000 2.347 74 I HA 0.111 4.281 4.170 -0.000 0.000 0.283 74 I C -0.316 175.804 176.117 0.004 0.000 1.058 74 I CA -0.850 60.458 61.300 0.012 0.000 1.202 74 I CB 1.100 39.113 38.000 0.021 0.000 1.386 74 I HN 0.064 nan 8.210 nan 0.000 0.475 75 V N 6.728 126.643 119.914 0.001 0.000 2.432 75 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 75 V C 0.250 176.347 176.094 0.006 0.000 1.043 75 V CA -0.650 61.648 62.300 -0.003 0.000 0.925 75 V CB 1.126 32.945 31.823 -0.006 0.000 0.985 75 V HN 0.583 nan 8.190 nan 0.000 0.466 76 K N 5.260 125.642 120.400 -0.029 0.000 2.579 76 K HA 0.418 4.738 4.320 -0.000 0.000 0.225 76 K C -1.307 175.198 176.600 -0.158 0.000 0.992 76 K CA -0.272 55.975 56.287 -0.066 0.000 1.018 76 K CB 1.475 33.917 32.500 -0.096 0.000 1.249 76 K HN 0.613 nan 8.250 nan 0.000 0.489 77 F N 2.506 122.358 119.950 -0.163 0.000 2.449 77 F HA 0.378 4.905 4.527 -0.000 0.000 0.342 77 F C -0.410 175.368 175.800 -0.038 0.000 1.127 77 F CA -0.825 57.085 58.000 -0.150 0.000 0.975 77 F CB 1.059 40.005 39.000 -0.091 0.000 1.146 77 F HN 0.210 nan 8.300 nan 0.000 0.444 78 R N 7.400 127.509 120.500 -0.651 0.000 2.310 78 R HA 0.317 4.657 4.340 -0.000 0.000 0.316 78 R C -0.106 175.789 176.300 -0.675 0.000 1.004 78 R CA -0.825 55.055 56.100 -0.366 0.000 0.900 78 R CB 0.593 30.921 30.300 0.047 0.000 1.152 78 R HN 0.929 nan 8.270 nan 0.000 0.513 79 R N 2.530 122.711 120.500 -0.533 0.000 2.861 79 R HA 0.000 4.340 4.340 -0.000 0.000 0.268 79 R C 0.338 176.569 176.300 -0.115 0.000 1.027 79 R CA 0.186 56.136 56.100 -0.250 0.000 1.163 79 R CB 0.431 30.822 30.300 0.152 0.000 1.060 79 R HN 0.828 nan 8.270 nan 0.000 0.483 80 R N -0.772 119.717 120.500 -0.019 0.000 2.299 80 R HA -0.224 4.116 4.340 -0.000 0.000 0.153 80 R C -0.008 176.288 176.300 -0.007 0.000 0.885 80 R CA 2.407 58.509 56.100 0.003 0.000 1.883 80 R CB -0.941 29.362 30.300 0.004 0.000 0.864 80 R HN 0.763 nan 8.270 nan 0.000 0.666 81 K N -0.662 119.718 120.400 -0.033 0.000 2.829 81 K HA 0.070 4.390 4.320 -0.000 0.000 0.302 81 K C 1.014 177.661 176.600 0.077 0.000 1.028 81 K CA 0.433 56.724 56.287 0.008 0.000 1.054 81 K CB -0.215 32.289 32.500 0.007 0.000 1.279 81 K HN 0.274 nan 8.250 nan 0.000 0.485 82 H N -1.407 117.651 119.070 -0.020 0.000 2.827 82 H HA 0.162 4.718 4.556 -0.000 0.000 0.269 82 H C -0.725 174.621 175.328 0.029 0.000 1.031 82 H CA -0.438 55.609 56.048 -0.002 0.000 1.202 82 H CB -0.090 29.683 29.762 0.018 0.000 1.511 82 H HN 0.409 nan 8.280 nan 0.000 0.517 83 Y N 1.974 122.227 120.300 -0.078 0.000 2.620 83 Y HA 0.200 4.750 4.550 -0.000 0.000 0.330 83 Y C 0.101 175.887 175.900 -0.191 0.000 1.186 83 Y CA 0.121 58.144 58.100 -0.129 0.000 1.467 83 Y CB 0.211 38.601 38.460 -0.118 0.000 1.262 83 Y HN 0.029 nan 8.280 nan 0.000 0.550 84 R N 5.925 126.134 120.500 -0.486 0.000 2.561 84 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 84 R C -2.029 174.015 176.300 -0.428 0.000 1.091 84 R CA -0.857 55.005 56.100 -0.395 0.000 0.927 84 R CB 2.032 32.263 30.300 -0.115 0.000 1.240 84 R HN 0.817 nan 8.270 nan 0.000 0.449 85 K N 2.384 122.569 120.400 -0.358 0.000 2.557 85 K HA 0.308 4.628 4.320 -0.000 0.000 0.261 85 K C -1.625 174.911 176.600 -0.107 0.000 0.932 85 K CA -0.513 55.638 56.287 -0.227 0.000 0.829 85 K CB 2.407 34.734 32.500 -0.288 0.000 1.358 85 K HN 0.517 nan 8.250 nan 0.000 0.430 86 Q N 1.338 121.106 119.800 -0.054 0.000 2.451 86 Q HA 0.492 4.832 4.340 -0.000 0.000 0.281 86 Q C -1.730 174.267 176.000 -0.005 0.000 1.099 86 Q CA -0.736 55.051 55.803 -0.025 0.000 0.806 86 Q CB 2.904 31.629 28.738 -0.022 0.000 1.419 86 Q HN 0.489 nan 8.270 nan 0.000 0.427 87 Q N -0.338 119.466 119.800 0.006 0.000 2.647 87 Q HA 0.667 5.007 4.340 -0.000 0.000 0.283 87 Q C -1.711 174.308 176.000 0.031 0.000 0.943 87 Q CA -0.633 55.184 55.803 0.023 0.000 0.813 87 Q CB 1.851 30.611 28.738 0.036 0.000 1.477 87 Q HN 0.799 nan 8.270 nan 0.000 0.393 88 G N 1.184 110.008 108.800 0.041 0.000 2.683 88 G HA2 0.473 4.433 3.960 -0.000 0.000 0.299 88 G HA3 0.473 4.433 3.960 -0.000 0.000 0.299 88 G C -1.854 173.089 174.900 0.072 0.000 1.432 88 G CA -0.245 44.882 45.100 0.044 0.000 0.978 88 G HN 0.556 nan 8.290 nan 0.000 0.513 89 H N 1.160 120.225 119.070 -0.007 0.000 2.483 89 H HA 0.675 5.231 4.556 -0.000 0.000 0.338 89 H C 1.004 176.317 175.328 -0.025 0.000 1.152 89 H CA -0.674 55.371 56.048 -0.004 0.000 1.264 89 H CB 2.000 31.765 29.762 0.005 0.000 1.510 89 H HN 0.441 nan 8.280 nan 0.000 0.530 90 R N 1.209 121.386 120.500 -0.538 0.000 2.568 90 R HA 0.184 4.524 4.340 -0.000 0.000 0.254 90 R C -0.496 175.579 176.300 -0.375 0.000 0.925 90 R CA 0.292 56.183 56.100 -0.348 0.000 1.025 90 R CB 0.062 30.178 30.300 -0.307 0.000 1.428 90 R HN 0.807 nan 8.270 nan 0.000 0.573 91 Q N -1.771 117.679 119.800 -0.584 0.000 0.431 91 Q HA -0.231 4.109 4.340 -0.000 0.000 0.333 91 Q C -1.545 174.379 176.000 -0.128 0.000 1.085 91 Q CA 1.979 57.706 55.803 -0.127 0.000 0.268 91 Q CB -0.517 28.292 28.738 0.119 0.000 5.583 91 Q HN 0.298 nan 8.270 nan 0.000 0.319 92 W N 0.421 121.780 121.300 0.097 0.000 3.118 92 W HA 0.706 5.366 4.660 -0.000 0.000 0.328 92 W C -0.845 175.813 176.519 0.231 0.000 1.239 92 W CA -0.039 57.375 57.345 0.115 0.000 1.176 92 W CB 1.482 30.945 29.460 0.006 0.000 1.433 92 W HN 0.642 nan 8.180 nan 0.000 0.562 93 F N -0.067 120.057 119.950 0.290 0.000 2.719 93 F HA 0.809 5.336 4.527 -0.000 0.000 0.309 93 F C -0.953 174.924 175.800 0.128 0.000 1.138 93 F CA -0.971 57.121 58.000 0.153 0.000 0.943 93 F CB 1.427 40.488 39.000 0.102 0.000 1.304 93 F HN 0.217 nan 8.300 nan 0.000 0.445 94 T N -0.529 114.056 114.554 0.052 0.000 2.886 94 T HA 0.537 4.887 4.350 -0.000 0.000 0.292 94 T C -1.691 173.133 174.700 0.205 0.000 1.012 94 T CA -0.717 61.398 62.100 0.026 0.000 0.982 94 T CB 1.975 70.825 68.868 -0.032 0.000 1.018 94 T HN 0.654 nan 8.240 nan 0.000 0.451 95 D N 1.729 122.253 120.400 0.205 0.000 2.181 95 D HA 0.585 5.225 4.640 -0.000 0.000 0.248 95 D C 0.135 176.525 176.300 0.150 0.000 1.020 95 D CA -0.259 53.864 54.000 0.205 0.000 0.891 95 D CB 2.146 43.075 40.800 0.215 0.000 1.187 95 D HN 0.703 nan 8.370 nan 0.000 0.443 96 V N -0.606 119.389 119.914 0.135 0.000 2.914 96 V HA 0.489 4.609 4.120 -0.000 0.000 0.314 96 V C 0.750 176.897 176.094 0.089 0.000 1.084 96 V CA -0.878 61.493 62.300 0.119 0.000 0.963 96 V CB 2.354 34.281 31.823 0.173 0.000 1.025 96 V HN 0.477 nan 8.190 nan 0.000 0.432 97 K N 1.709 122.147 120.400 0.065 0.000 2.276 97 K HA 0.445 4.765 4.320 -0.000 0.000 0.198 97 K C -0.114 176.511 176.600 0.042 0.000 1.052 97 K CA 0.614 56.929 56.287 0.047 0.000 0.984 97 K CB -0.081 32.437 32.500 0.030 0.000 0.836 97 K HN 0.715 nan 8.250 nan 0.000 0.490 98 I N 1.844 122.437 120.570 0.038 0.000 7.815 98 I HA -0.227 3.943 4.170 -0.000 0.000 0.126 98 I C -0.568 175.552 176.117 0.005 0.000 1.845 98 I CA 1.257 62.568 61.300 0.018 0.000 2.040 98 I CB -1.345 36.671 38.000 0.026 0.000 3.716 98 I HN 0.445 nan 8.210 nan 0.000 0.170 99 T N 1.369 115.917 114.554 -0.011 0.000 3.633 99 T HA 0.696 5.046 4.350 -0.000 0.000 0.278 99 T C 0.578 175.266 174.700 -0.020 0.000 0.991 99 T CA -0.008 62.086 62.100 -0.010 0.000 1.036 99 T CB 0.552 69.415 68.868 -0.009 0.000 1.148 99 T HN 0.894 nan 8.240 nan 0.000 0.501 100 G N 1.807 110.590 108.800 -0.029 0.000 3.110 100 G HA2 0.607 4.567 3.960 -0.000 0.000 0.207 100 G HA3 0.607 4.567 3.960 -0.000 0.000 0.207 100 G C -0.450 174.439 174.900 -0.019 0.000 1.841 100 G CA -0.655 44.424 45.100 -0.034 0.000 0.751 100 G HN 0.659 nan 8.290 nan 0.000 0.771 101 I N 0.418 120.974 120.570 -0.023 0.000 8.455 101 I HA -0.099 4.071 4.170 -0.000 0.000 0.126 101 I C -0.182 175.939 176.117 0.007 0.000 1.855 101 I CA 0.568 61.868 61.300 0.000 0.000 2.041 101 I CB -2.422 35.590 38.000 0.020 0.000 3.831 101 I HN 1.369 nan 8.210 nan 0.000 0.170 102 S N 2.409 118.117 115.700 0.014 0.000 2.633 102 S HA 0.942 5.412 4.470 -0.000 0.000 0.271 102 S C -0.721 173.893 174.600 0.024 0.000 1.112 102 S CA -0.399 57.811 58.200 0.016 0.000 0.828 102 S CB 1.973 65.176 63.200 0.005 0.000 1.086 102 S HN 2.162 nan 8.310 nan 0.000 0.461 103 A N 0.000 122.835 122.820 0.024 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.055 52.037 0.030 0.000 0.836 103 A CB 0.000 19.019 19.000 0.031 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486