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 3eci_1_B DATA FIRST_RESID 5 DATA SEQUENCE RPFKQRRSFA DRCKEVQQIR DQHPSKIPVI IERYKGEKQL PVLDKTKFLV DATA SEQUENCE PDHVNMSELV KIIRRRLQLN PTQAFFLLVN QHSMVSVSTP IADIYEQEKD DATA SEQUENCE EDGFLYMVYA SQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.330 176.300 0.050 0.000 0.893 5 R CA 0.000 56.118 56.100 0.031 0.000 0.921 5 R CB 0.000 30.310 30.300 0.017 0.000 0.687 6 P HA 0.318 nan 4.420 nan 0.000 0.275 6 P C 0.583 177.957 177.300 0.124 0.000 1.227 6 P CA -0.542 62.612 63.100 0.090 0.000 0.781 6 P CB 0.411 32.146 31.700 0.058 0.000 0.906 7 F N 3.013 122.982 119.950 0.033 0.000 2.085 7 F HA -0.270 4.257 4.527 0.001 0.000 0.299 7 F C 2.053 177.875 175.800 0.036 0.000 1.096 7 F CA 2.005 60.027 58.000 0.037 0.000 1.227 7 F CB -0.140 38.895 39.000 0.059 0.000 0.983 7 F HN 0.311 nan 8.300 nan 0.000 0.482 8 K N -0.627 119.918 120.400 0.243 0.000 2.360 8 K HA -0.194 4.127 4.320 0.001 0.000 0.201 8 K C 1.978 178.586 176.600 0.014 0.000 1.046 8 K CA 1.279 57.639 56.287 0.122 0.000 0.940 8 K CB -0.301 32.231 32.500 0.055 0.000 0.748 8 K HN 0.586 nan 8.250 nan 0.000 0.465 9 Q N -0.019 119.773 119.800 -0.013 0.000 2.282 9 Q HA 0.102 4.443 4.340 0.001 0.000 0.206 9 Q C 1.830 177.790 176.000 -0.066 0.000 0.878 9 Q CA 0.633 56.421 55.803 -0.026 0.000 0.944 9 Q CB -0.201 28.532 28.738 -0.009 0.000 1.100 9 Q HN 0.467 nan 8.270 nan 0.000 0.509 10 R N -0.127 120.290 120.500 -0.138 0.000 2.105 10 R HA 0.542 4.883 4.340 0.001 0.000 0.214 10 R C 1.790 177.949 176.300 -0.235 0.000 1.091 10 R CA 1.395 57.391 56.100 -0.173 0.000 1.007 10 R CB -0.718 29.472 30.300 -0.183 0.000 0.912 10 R HN 0.809 nan 8.270 nan 0.000 0.450 11 R N 0.954 121.215 120.500 -0.398 0.000 2.720 11 R HA 0.676 5.016 4.340 0.001 0.000 0.272 11 R C 0.346 176.569 176.300 -0.128 0.000 0.991 11 R CA -0.048 55.878 56.100 -0.291 0.000 1.010 11 R CB 0.783 30.818 30.300 -0.442 0.000 1.141 11 R HN 0.896 nan 8.270 nan 0.000 0.494 12 S N -0.364 115.319 115.700 -0.029 0.000 2.681 12 S HA 0.489 4.959 4.470 0.001 0.000 0.299 12 S C 0.811 175.484 174.600 0.120 0.000 1.113 12 S CA -0.412 57.824 58.200 0.059 0.000 1.013 12 S CB 1.127 64.361 63.200 0.057 0.000 1.076 12 S HN 0.747 nan 8.310 nan 0.000 0.534 13 F N 1.798 121.780 119.950 0.054 0.000 2.126 13 F HA -0.030 4.497 4.527 0.001 0.000 0.299 13 F C 2.423 178.279 175.800 0.094 0.000 1.096 13 F CA 1.996 60.049 58.000 0.088 0.000 1.255 13 F CB -0.875 38.164 39.000 0.064 0.000 0.997 13 F HN 0.775 nan 8.300 nan 0.000 0.479 14 A N -0.586 122.286 122.820 0.086 0.000 1.930 14 A HA -0.150 4.171 4.320 0.001 0.000 0.217 14 A C 1.796 179.355 177.584 -0.043 0.000 1.175 14 A CA 1.793 53.830 52.037 -0.000 0.000 0.627 14 A CB -0.781 18.271 19.000 0.086 0.000 0.815 14 A HN 0.405 nan 8.150 nan 0.000 0.443 15 D N -0.972 119.428 120.400 -0.000 0.000 2.355 15 D HA 0.031 4.672 4.640 0.001 0.000 0.218 15 D C 2.020 178.349 176.300 0.048 0.000 1.004 15 D CA 0.409 54.418 54.000 0.016 0.000 0.880 15 D CB -0.058 40.754 40.800 0.021 0.000 0.911 15 D HN 0.453 nan 8.370 nan 0.000 0.528 16 R N -0.419 120.103 120.500 0.037 0.000 2.090 16 R HA 0.054 4.395 4.340 0.001 0.000 0.219 16 R C 2.265 178.596 176.300 0.052 0.000 1.100 16 R CA 0.483 56.698 56.100 0.192 0.000 0.991 16 R CB -0.271 30.210 30.300 0.302 0.000 0.893 16 R HN 0.151 nan 8.270 nan 0.000 0.443 17 C N 0.689 119.889 119.300 -0.167 0.000 2.401 17 C HA -0.146 4.315 4.460 0.001 0.000 0.276 17 C C 2.783 177.720 174.990 -0.088 0.000 1.233 17 C CA 0.926 59.835 59.018 -0.182 0.000 1.753 17 C CB -0.542 27.036 27.740 -0.270 0.000 2.029 17 C HN 0.381 nan 8.230 nan 0.000 0.478 18 K N 0.422 120.791 120.400 -0.052 0.000 2.021 18 K HA -0.029 4.292 4.320 0.001 0.000 0.205 18 K C 2.428 179.024 176.600 -0.005 0.000 1.047 18 K CA 1.801 58.075 56.287 -0.022 0.000 0.943 18 K CB -0.900 31.597 32.500 -0.005 0.000 0.725 18 K HN 0.716 nan 8.250 nan 0.000 0.439 19 E N 0.142 120.366 120.200 0.040 0.000 2.209 19 E HA -0.134 4.217 4.350 0.001 0.000 0.196 19 E C 2.001 178.607 176.600 0.010 0.000 0.993 19 E CA 1.782 58.234 56.400 0.086 0.000 0.819 19 E CB -0.970 28.858 29.700 0.213 0.000 0.745 19 E HN 0.329 nan 8.360 nan 0.000 0.477 20 V N 0.494 120.342 119.914 -0.110 0.000 2.239 20 V HA -0.175 3.945 4.120 0.001 0.000 0.242 20 V C 3.236 179.245 176.094 -0.143 0.000 1.038 20 V CA 2.523 64.646 62.300 -0.294 0.000 1.002 20 V CB -0.997 30.596 31.823 -0.384 0.000 0.641 20 V HN 0.759 nan 8.190 nan 0.000 0.449 21 Q N -0.429 119.318 119.800 -0.089 0.000 2.217 21 Q HA -0.325 4.015 4.340 0.001 0.000 0.209 21 Q C 1.978 177.956 176.000 -0.037 0.000 0.988 21 Q CA 2.878 58.650 55.803 -0.052 0.000 0.878 21 Q CB -1.313 27.403 28.738 -0.036 0.000 0.909 21 Q HN 0.869 nan 8.270 nan 0.000 0.424 22 Q N -0.650 119.133 119.800 -0.029 0.000 2.403 22 Q HA 0.495 4.836 4.340 0.001 0.000 0.203 22 Q C 1.934 177.927 176.000 -0.011 0.000 0.932 22 Q CA 0.833 56.627 55.803 -0.015 0.000 0.945 22 Q CB -0.325 28.412 28.738 -0.002 0.000 1.045 22 Q HN 0.870 nan 8.270 nan 0.000 0.511 23 I N -0.705 119.851 120.570 -0.023 0.000 2.731 23 I HA -0.013 4.157 4.170 0.001 0.000 0.260 23 I C 3.163 179.278 176.117 -0.003 0.000 1.138 23 I CA 0.933 62.231 61.300 -0.003 0.000 1.461 23 I CB 0.199 38.169 38.000 -0.050 0.000 1.128 23 I HN 0.419 nan 8.210 nan 0.000 0.438 24 R N 0.972 121.452 120.500 -0.033 0.000 2.092 24 R HA -0.153 4.188 4.340 0.001 0.000 0.231 24 R C 1.876 178.164 176.300 -0.019 0.000 1.119 24 R CA 2.053 58.137 56.100 -0.027 0.000 0.970 24 R CB -2.287 27.997 30.300 -0.027 0.000 0.864 24 R HN 0.534 nan 8.270 nan 0.000 0.440 25 D N -1.185 119.201 120.400 -0.023 0.000 2.084 25 D HA -0.103 4.537 4.640 0.001 0.000 0.194 25 D C 2.285 178.556 176.300 -0.049 0.000 0.990 25 D CA 2.626 56.608 54.000 -0.030 0.000 0.826 25 D CB -0.652 40.132 40.800 -0.027 0.000 0.971 25 D HN 0.703 nan 8.370 nan 0.000 0.453 26 Q N -1.696 118.068 119.800 -0.061 0.000 2.354 26 Q HA 0.135 4.475 4.340 0.001 0.000 0.203 26 Q C 1.000 176.848 176.000 -0.253 0.000 0.933 26 Q CA 0.924 56.641 55.803 -0.143 0.000 0.901 26 Q CB 0.072 28.726 28.738 -0.140 0.000 1.007 26 Q HN 0.818 nan 8.270 nan 0.000 0.495 27 H N -0.737 118.311 119.070 -0.038 0.000 2.439 27 H HA 0.261 4.818 4.556 0.001 0.000 0.228 27 H C -2.136 173.159 175.328 -0.056 0.000 1.423 27 H CA -1.906 54.117 56.048 -0.043 0.000 1.386 27 H CB 1.845 31.582 29.762 -0.042 0.000 1.641 27 H HN 0.284 nan 8.280 nan 0.000 0.508 28 P HA -0.094 nan 4.420 nan 0.000 0.223 28 P C 1.504 178.798 177.300 -0.010 0.000 1.151 28 P CA 0.871 63.972 63.100 0.003 0.000 0.787 28 P CB 0.385 32.080 31.700 -0.009 0.000 0.788 29 S N -2.481 113.224 115.700 0.008 0.000 2.562 29 S HA 0.090 4.560 4.470 0.001 0.000 0.221 29 S C 0.919 175.499 174.600 -0.033 0.000 0.975 29 S CA 0.246 58.440 58.200 -0.011 0.000 0.918 29 S CB -0.448 62.752 63.200 -0.000 0.000 0.772 29 S HN -0.042 nan 8.310 nan 0.000 0.531 30 K N 1.047 121.416 120.400 -0.052 0.000 2.185 30 K HA 0.534 4.855 4.320 0.001 0.000 0.240 30 K C -0.580 175.901 176.600 -0.198 0.000 0.983 30 K CA -0.842 55.384 56.287 -0.101 0.000 0.873 30 K CB 0.937 33.366 32.500 -0.118 0.000 1.118 30 K HN 0.097 nan 8.250 nan 0.000 0.441 31 I N 2.862 123.299 120.570 -0.222 0.000 2.404 31 I HA 0.290 4.461 4.170 0.001 0.000 0.293 31 I C -2.301 173.700 176.117 -0.192 0.000 0.992 31 I CA -3.233 57.851 61.300 -0.360 0.000 1.149 31 I CB 1.085 38.886 38.000 -0.331 0.000 1.315 31 I HN 0.199 nan 8.210 nan 0.000 0.446 32 P HA 0.321 nan 4.420 nan 0.000 0.293 32 P C -0.828 176.549 177.300 0.129 0.000 1.313 32 P CA -0.322 62.754 63.100 -0.039 0.000 0.787 32 P CB 1.410 32.949 31.700 -0.269 0.000 0.910 33 V N 5.649 125.663 119.914 0.166 0.000 2.525 33 V HA 0.306 4.427 4.120 0.001 0.000 0.299 33 V C 0.203 176.333 176.094 0.061 0.000 1.034 33 V CA -0.644 61.722 62.300 0.110 0.000 0.863 33 V CB 2.117 33.984 31.823 0.073 0.000 0.999 33 V HN 0.424 nan 8.190 nan 0.000 0.423 34 I N 5.936 126.391 120.570 -0.193 0.000 2.315 34 I HA 0.458 4.628 4.170 0.001 0.000 0.291 34 I C -0.177 175.886 176.117 -0.091 0.000 1.006 34 I CA -0.145 60.948 61.300 -0.345 0.000 1.265 34 I CB 1.458 38.859 38.000 -0.997 0.000 1.387 34 I HN 0.480 nan 8.210 nan 0.000 0.475 35 I N 6.703 127.311 120.570 0.064 0.000 2.495 35 I HA 0.312 4.483 4.170 0.001 0.000 0.277 35 I C 0.018 176.277 176.117 0.236 0.000 1.045 35 I CA -0.394 60.960 61.300 0.089 0.000 1.135 35 I CB 1.300 39.197 38.000 -0.171 0.000 1.241 35 I HN 0.542 nan 8.210 nan 0.000 0.469 36 E N 4.421 124.734 120.200 0.189 0.000 2.281 36 E HA 0.522 4.873 4.350 0.001 0.000 0.257 36 E C -0.387 176.142 176.600 -0.119 0.000 0.971 36 E CA -1.030 55.461 56.400 0.151 0.000 0.839 36 E CB 2.322 32.079 29.700 0.094 0.000 1.238 36 E HN 0.385 nan 8.360 nan 0.000 0.412 37 R N 0.143 120.411 120.500 -0.386 0.000 2.531 37 R HA 0.245 4.585 4.340 0.001 0.000 0.273 37 R C -0.710 175.341 176.300 -0.414 0.000 1.070 37 R CA -0.018 55.524 56.100 -0.930 0.000 1.112 37 R CB 0.113 30.065 30.300 -0.580 0.000 1.049 37 R HN 0.643 nan 8.270 nan 0.000 0.508 38 Y N 1.420 121.494 120.300 -0.377 0.000 2.610 38 Y HA 0.146 4.697 4.550 0.001 0.000 0.332 38 Y C 1.558 177.379 175.900 -0.132 0.000 1.201 38 Y CA -0.035 57.954 58.100 -0.185 0.000 1.465 38 Y CB -0.519 37.846 38.460 -0.157 0.000 1.283 38 Y HN 1.015 nan 8.280 nan 0.000 0.563 39 K N 1.950 122.300 120.400 -0.083 0.000 2.052 39 K HA -0.118 4.203 4.320 0.001 0.000 0.215 39 K C 2.160 178.728 176.600 -0.053 0.000 1.053 39 K CA 2.141 58.395 56.287 -0.055 0.000 0.934 39 K CB -1.387 31.091 32.500 -0.036 0.000 0.717 39 K HN 1.863 nan 8.250 nan 0.000 0.450 40 G N 0.107 108.871 108.800 -0.060 0.000 3.181 40 G HA2 0.387 4.348 3.960 0.001 0.000 0.219 40 G HA3 0.387 4.348 3.960 0.001 0.000 0.219 40 G C 0.537 175.412 174.900 -0.041 0.000 1.182 40 G CA 0.731 45.803 45.100 -0.047 0.000 0.791 40 G HN 0.933 nan 8.290 nan 0.000 0.537 41 E N -0.304 119.866 120.200 -0.050 0.000 2.290 41 E HA 0.583 4.933 4.350 0.001 0.000 0.277 41 E C 0.841 177.441 176.600 -0.000 0.000 1.035 41 E CA 0.120 56.503 56.400 -0.029 0.000 0.873 41 E CB 0.543 30.213 29.700 -0.051 0.000 1.029 41 E HN 0.498 nan 8.360 nan 0.000 0.419 42 K N 0.565 120.975 120.400 0.017 0.000 2.367 42 K HA 0.358 4.678 4.320 0.001 0.000 0.198 42 K C 2.320 178.947 176.600 0.045 0.000 1.132 42 K CA 1.278 57.581 56.287 0.026 0.000 0.941 42 K CB -0.638 31.872 32.500 0.017 0.000 1.052 42 K HN 0.775 nan 8.250 nan 0.000 0.507 43 Q N 0.199 120.031 119.800 0.053 0.000 2.472 43 Q HA 0.470 4.810 4.340 0.001 0.000 0.208 43 Q C 0.836 176.893 176.000 0.094 0.000 0.958 43 Q CA 0.726 56.568 55.803 0.065 0.000 0.932 43 Q CB -0.411 28.365 28.738 0.063 0.000 1.007 43 Q HN 0.593 nan 8.270 nan 0.000 0.508 44 L N 1.654 122.951 121.223 0.124 0.000 2.341 44 L HA 0.465 4.806 4.340 0.001 0.000 0.278 44 L C -2.274 174.720 176.870 0.207 0.000 1.005 44 L CA -2.388 52.567 54.840 0.191 0.000 0.818 44 L CB 2.403 44.648 42.059 0.310 0.000 1.259 44 L HN 0.153 nan 8.230 nan 0.000 0.418 45 P HA 0.108 nan 4.420 nan 0.000 0.273 45 P C -0.736 176.712 177.300 0.246 0.000 1.250 45 P CA -0.367 62.830 63.100 0.162 0.000 0.793 45 P CB 0.973 32.734 31.700 0.102 0.000 1.011 46 V N 0.645 120.673 119.914 0.189 0.000 2.432 46 V HA 0.278 4.398 4.120 0.001 0.000 0.271 46 V C 1.150 177.355 176.094 0.185 0.000 1.046 46 V CA -0.381 62.053 62.300 0.224 0.000 0.945 46 V CB 0.202 32.113 31.823 0.146 0.000 0.992 46 V HN 0.551 nan 8.190 nan 0.000 0.471 47 L N 2.881 124.240 121.223 0.227 0.000 2.436 47 L HA 0.639 4.979 4.340 0.001 0.000 0.265 47 L C 1.271 178.221 176.870 0.134 0.000 1.168 47 L CA 0.468 55.395 54.840 0.145 0.000 0.815 47 L CB -0.737 41.413 42.059 0.151 0.000 1.109 47 L HN 0.955 nan 8.230 nan 0.000 0.462 48 D N 1.855 122.304 120.400 0.082 0.000 2.106 48 D HA -0.091 4.550 4.640 0.001 0.000 0.194 48 D C 1.079 177.400 176.300 0.034 0.000 0.988 48 D CA 1.933 55.960 54.000 0.045 0.000 0.845 48 D CB -0.345 40.461 40.800 0.011 0.000 0.990 48 D HN 1.031 nan 8.370 nan 0.000 0.448 49 K N -0.375 120.006 120.400 -0.032 0.000 2.174 49 K HA 0.438 4.759 4.320 0.001 0.000 0.275 49 K C 0.626 177.211 176.600 -0.024 0.000 1.015 49 K CA 0.314 56.525 56.287 -0.126 0.000 0.933 49 K CB 1.700 33.987 32.500 -0.354 0.000 1.025 49 K HN 0.272 nan 8.250 nan 0.000 0.463 50 T N -0.881 113.707 114.554 0.057 0.000 3.040 50 T HA 0.075 4.426 4.350 0.001 0.000 0.250 50 T C 0.283 175.102 174.700 0.199 0.000 1.058 50 T CA -0.058 62.184 62.100 0.236 0.000 0.988 50 T CB 0.074 69.052 68.868 0.183 0.000 0.993 50 T HN 0.596 nan 8.240 nan 0.000 0.519 51 K N 0.622 120.992 120.400 -0.049 0.000 2.206 51 K HA 0.581 4.902 4.320 0.001 0.000 0.264 51 K C -1.822 174.646 176.600 -0.221 0.000 0.967 51 K CA -0.958 55.316 56.287 -0.022 0.000 0.844 51 K CB 0.740 33.241 32.500 0.001 0.000 1.099 51 K HN 0.102 nan 8.250 nan 0.000 0.441 52 F N 4.505 124.445 119.950 -0.016 0.000 2.562 52 F HA 0.352 4.880 4.527 0.001 0.000 0.319 52 F C -0.601 175.173 175.800 -0.043 0.000 1.154 52 F CA -0.740 57.244 58.000 -0.027 0.000 0.931 52 F CB 1.338 40.323 39.000 -0.025 0.000 1.198 52 F HN 0.197 nan 8.300 nan 0.000 0.444 53 L N 4.909 126.158 121.223 0.044 0.000 2.265 53 L HA 0.658 4.999 4.340 0.001 0.000 0.288 53 L C -0.736 176.111 176.870 -0.039 0.000 1.058 53 L CA -0.824 53.985 54.840 -0.052 0.000 0.809 53 L CB 1.049 42.990 42.059 -0.197 0.000 1.179 53 L HN 0.312 nan 8.230 nan 0.000 0.429 54 V N 3.957 123.847 119.914 -0.041 0.000 2.540 54 V HA 0.410 4.530 4.120 0.001 0.000 0.302 54 V C -2.261 173.814 176.094 -0.030 0.000 1.035 54 V CA -2.134 60.154 62.300 -0.021 0.000 0.873 54 V CB 1.737 33.554 31.823 -0.010 0.000 0.992 54 V HN 0.573 nan 8.190 nan 0.000 0.428 55 P HA 0.145 nan 4.420 nan 0.000 0.271 55 P C -0.076 177.289 177.300 0.108 0.000 1.226 55 P CA 0.009 63.162 63.100 0.087 0.000 0.765 55 P CB 0.757 32.576 31.700 0.199 0.000 0.835 56 D N 1.852 122.306 120.400 0.090 0.000 2.350 56 D HA -0.207 4.434 4.640 0.001 0.000 0.216 56 D C 1.241 177.601 176.300 0.100 0.000 0.968 56 D CA 1.266 55.290 54.000 0.040 0.000 0.894 56 D CB -0.890 39.899 40.800 -0.018 0.000 0.909 56 D HN 0.542 nan 8.370 nan 0.000 0.520 57 H N 0.360 119.416 119.070 -0.023 0.000 2.548 57 H HA 0.132 4.689 4.556 0.001 0.000 0.265 57 H C 0.825 176.148 175.328 -0.008 0.000 0.969 57 H CA 0.244 56.285 56.048 -0.011 0.000 1.155 57 H CB -1.026 28.730 29.762 -0.010 0.000 1.394 57 H HN 0.136 nan 8.280 nan 0.000 0.570 58 V N 1.482 121.154 119.914 -0.405 0.000 3.083 58 V HA 0.317 4.438 4.120 0.001 0.000 0.306 58 V C 0.227 176.235 176.094 -0.144 0.000 1.077 58 V CA -0.813 61.279 62.300 -0.347 0.000 1.073 58 V CB 1.333 32.989 31.823 -0.278 0.000 1.081 58 V HN 0.508 nan 8.190 nan 0.000 0.474 59 N N 2.108 120.742 118.700 -0.110 0.000 2.563 59 N HA 0.401 5.141 4.740 0.001 0.000 0.288 59 N C 0.520 176.007 175.510 -0.039 0.000 1.246 59 N CA -1.064 51.953 53.050 -0.054 0.000 0.946 59 N CB 0.411 38.873 38.487 -0.042 0.000 1.213 59 N HN 0.525 nan 8.380 nan 0.000 0.578 60 M N -0.343 119.248 119.600 -0.015 0.000 2.346 60 M HA -0.120 4.360 4.480 0.001 0.000 0.263 60 M C 2.090 178.385 176.300 -0.008 0.000 1.064 60 M CA 1.545 56.843 55.300 -0.004 0.000 1.083 60 M CB -1.869 30.739 32.600 0.013 0.000 1.399 60 M HN 0.875 nan 8.290 nan 0.000 0.435 61 S N 0.843 116.533 115.700 -0.018 0.000 2.372 61 S HA -0.241 4.229 4.470 0.001 0.000 0.227 61 S C 2.082 176.662 174.600 -0.033 0.000 1.044 61 S CA 2.986 61.172 58.200 -0.022 0.000 1.050 61 S CB -0.814 62.368 63.200 -0.029 0.000 0.901 61 S HN 0.577 nan 8.310 nan 0.000 0.447 62 E N 0.270 120.442 120.200 -0.046 0.000 2.023 62 E HA -0.035 4.315 4.350 0.001 0.000 0.196 62 E C 2.327 178.899 176.600 -0.046 0.000 1.003 62 E CA 1.648 58.017 56.400 -0.051 0.000 0.809 62 E CB -1.422 28.238 29.700 -0.067 0.000 0.755 62 E HN 0.621 nan 8.360 nan 0.000 0.449 63 L N 0.510 121.709 121.223 -0.040 0.000 2.261 63 L HA -0.148 4.192 4.340 0.001 0.000 0.216 63 L C 2.810 179.650 176.870 -0.050 0.000 1.114 63 L CA 1.640 56.449 54.840 -0.051 0.000 0.777 63 L CB -0.630 41.403 42.059 -0.044 0.000 0.910 63 L HN 0.615 nan 8.230 nan 0.000 0.440 64 V N -0.807 119.101 119.914 -0.010 0.000 2.346 64 V HA -0.173 3.948 4.120 0.001 0.000 0.244 64 V C 3.031 179.056 176.094 -0.116 0.000 1.037 64 V CA 2.093 64.409 62.300 0.027 0.000 1.029 64 V CB -1.066 30.811 31.823 0.090 0.000 0.663 64 V HN 0.654 nan 8.190 nan 0.000 0.454 65 K N 0.366 120.708 120.400 -0.097 0.000 2.057 65 K HA -0.137 4.184 4.320 0.001 0.000 0.207 65 K C 1.943 178.466 176.600 -0.129 0.000 1.049 65 K CA 1.976 58.192 56.287 -0.118 0.000 0.931 65 K CB -0.910 31.544 32.500 -0.077 0.000 0.714 65 K HN 0.528 nan 8.250 nan 0.000 0.440 66 I N 0.437 120.949 120.570 -0.097 0.000 2.099 66 I HA -0.255 3.916 4.170 0.001 0.000 0.239 66 I C 2.391 178.435 176.117 -0.121 0.000 1.066 66 I CA 1.223 62.481 61.300 -0.071 0.000 1.324 66 I CB -0.211 37.775 38.000 -0.023 0.000 1.037 66 I HN 0.205 nan 8.210 nan 0.000 0.401 67 I N 0.903 121.355 120.570 -0.197 0.000 2.394 67 I HA -0.248 3.922 4.170 0.001 0.000 0.251 67 I C 3.205 179.051 176.117 -0.451 0.000 1.136 67 I CA 1.523 62.648 61.300 -0.293 0.000 1.425 67 I CB -1.507 36.340 38.000 -0.255 0.000 1.079 67 I HN 0.242 nan 8.210 nan 0.000 0.425 68 R N 1.136 121.326 120.500 -0.516 0.000 2.082 68 R HA -0.225 4.115 4.340 0.001 0.000 0.234 68 R C 2.593 178.701 176.300 -0.320 0.000 1.136 68 R CA 2.518 58.291 56.100 -0.545 0.000 0.935 68 R CB -1.828 28.232 30.300 -0.399 0.000 0.842 68 R HN 0.466 nan 8.270 nan 0.000 0.430 69 R N 0.669 121.042 120.500 -0.212 0.000 2.082 69 R HA -0.006 4.335 4.340 0.001 0.000 0.234 69 R C 2.395 178.625 176.300 -0.117 0.000 1.136 69 R CA 1.985 58.005 56.100 -0.134 0.000 0.935 69 R CB -1.024 29.223 30.300 -0.088 0.000 0.842 69 R HN 0.633 nan 8.270 nan 0.000 0.430 70 R N 0.240 120.678 120.500 -0.104 0.000 2.340 70 R HA 0.250 4.591 4.340 0.001 0.000 0.215 70 R C 1.200 177.437 176.300 -0.105 0.000 1.017 70 R CA 0.203 56.267 56.100 -0.061 0.000 1.111 70 R CB -0.469 29.848 30.300 0.028 0.000 1.049 70 R HN 0.492 nan 8.270 nan 0.000 0.490 71 L N -0.602 120.517 121.223 -0.173 0.000 2.664 71 L HA 0.144 4.485 4.340 0.001 0.000 0.233 71 L C 0.842 177.652 176.870 -0.100 0.000 1.113 71 L CA 0.720 55.458 54.840 -0.170 0.000 0.896 71 L CB 0.469 42.371 42.059 -0.262 0.000 1.163 71 L HN 0.410 nan 8.230 nan 0.000 0.497 72 Q N -0.613 119.130 119.800 -0.094 0.000 2.453 72 Q HA -0.210 4.130 4.340 0.001 0.000 0.294 72 Q C -0.386 175.580 176.000 -0.057 0.000 1.295 72 Q CA 1.288 57.054 55.803 -0.063 0.000 0.853 72 Q CB -3.181 25.535 28.738 -0.035 0.000 1.193 72 Q HN 0.469 nan 8.270 nan 0.000 0.461 73 L N 1.443 122.616 121.223 -0.085 0.000 2.282 73 L HA 0.772 5.113 4.340 0.001 0.000 0.288 73 L C 0.733 177.561 176.870 -0.069 0.000 1.033 73 L CA -0.534 54.267 54.840 -0.064 0.000 0.807 73 L CB 1.134 43.150 42.059 -0.073 0.000 1.209 73 L HN 0.928 nan 8.230 nan 0.000 0.423 74 N N 3.475 122.150 118.700 -0.041 0.000 2.307 74 N HA 0.104 4.845 4.740 0.001 0.000 0.230 74 N C -1.732 173.751 175.510 -0.044 0.000 1.297 74 N CA -0.539 52.487 53.050 -0.039 0.000 0.884 74 N CB 0.432 38.905 38.487 -0.022 0.000 1.115 74 N HN 0.533 nan 8.380 nan 0.000 0.436 75 P HA -0.110 nan 4.420 nan 0.000 0.225 75 P C 1.333 178.619 177.300 -0.024 0.000 1.148 75 P CA 1.830 64.905 63.100 -0.043 0.000 0.779 75 P CB -0.435 31.243 31.700 -0.037 0.000 0.780 76 T N -1.498 113.049 114.554 -0.013 0.000 2.915 76 T HA -0.051 4.299 4.350 0.001 0.000 0.269 76 T C 1.491 176.200 174.700 0.014 0.000 1.071 76 T CA 1.391 63.492 62.100 0.001 0.000 1.132 76 T CB -1.023 67.847 68.868 0.004 0.000 0.878 76 T HN 0.313 nan 8.240 nan 0.000 0.479 77 Q N 0.885 120.695 119.800 0.016 0.000 2.324 77 Q HA 0.733 5.073 4.340 0.001 0.000 0.257 77 Q C 0.386 176.431 176.000 0.075 0.000 1.080 77 Q CA -0.217 55.613 55.803 0.045 0.000 0.907 77 Q CB -0.739 28.025 28.738 0.043 0.000 1.274 77 Q HN 0.993 nan 8.270 nan 0.000 0.434 78 A N 2.492 125.364 122.820 0.086 0.000 2.511 78 A HA 0.635 4.955 4.320 0.001 0.000 0.242 78 A C -0.392 177.292 177.584 0.165 0.000 1.069 78 A CA 0.053 52.144 52.037 0.090 0.000 0.763 78 A CB 0.026 19.083 19.000 0.095 0.000 1.001 78 A HN 1.483 nan 8.150 nan 0.000 0.498 79 F N 2.435 122.307 119.950 -0.130 0.000 2.574 79 F HA 0.690 5.217 4.527 0.001 0.000 0.313 79 F C -1.757 173.859 175.800 -0.307 0.000 1.130 79 F CA -1.133 56.810 58.000 -0.095 0.000 0.936 79 F CB 1.316 40.268 39.000 -0.080 0.000 1.219 79 F HN 0.445 nan 8.300 nan 0.000 0.445 80 F N 6.483 125.971 119.950 -0.771 0.000 2.482 80 F HA 0.600 5.128 4.527 0.001 0.000 0.331 80 F C -1.074 174.171 175.800 -0.926 0.000 1.115 80 F CA -0.975 56.629 58.000 -0.659 0.000 0.955 80 F CB 1.976 40.801 39.000 -0.291 0.000 1.136 80 F HN 0.378 nan 8.300 nan 0.000 0.452 81 L N 5.417 126.365 121.223 -0.459 0.000 2.295 81 L HA 0.550 4.891 4.340 0.001 0.000 0.281 81 L C -1.269 175.587 176.870 -0.024 0.000 1.018 81 L CA -0.200 54.515 54.840 -0.208 0.000 0.841 81 L CB 0.459 42.504 42.059 -0.023 0.000 1.218 81 L HN 0.477 nan 8.230 nan 0.000 0.424 82 L N 5.198 126.423 121.223 0.004 0.000 2.322 82 L HA 0.616 4.957 4.340 0.001 0.000 0.279 82 L C -0.499 176.406 176.870 0.058 0.000 1.036 82 L CA -1.041 53.823 54.840 0.040 0.000 0.807 82 L CB 1.884 43.964 42.059 0.036 0.000 1.226 82 L HN 0.214 nan 8.230 nan 0.000 0.433 83 V N 2.948 122.899 119.914 0.061 0.000 2.427 83 V HA 0.298 4.419 4.120 0.001 0.000 0.286 83 V C 0.608 176.738 176.094 0.061 0.000 1.034 83 V CA -0.211 62.128 62.300 0.065 0.000 0.893 83 V CB 1.083 32.941 31.823 0.057 0.000 0.982 83 V HN 1.012 nan 8.190 nan 0.000 0.452 84 N N 3.661 122.409 118.700 0.080 0.000 1.758 84 N HA -0.294 4.446 4.740 0.001 0.000 0.152 84 N C 0.622 176.115 175.510 -0.029 0.000 0.558 84 N CA 2.221 55.305 53.050 0.056 0.000 1.229 84 N CB -0.563 37.951 38.487 0.044 0.000 1.337 84 N HN 0.713 nan 8.380 nan 0.000 0.432 85 Q N 1.219 120.956 119.800 -0.105 0.000 3.041 85 Q HA 0.136 4.476 4.340 0.001 0.000 0.372 85 Q C -0.420 175.368 176.000 -0.354 0.000 1.241 85 Q CA 0.059 55.667 55.803 -0.325 0.000 1.010 85 Q CB -0.608 27.979 28.738 -0.252 0.000 1.467 85 Q HN 0.658 nan 8.270 nan 0.000 0.462 86 H N -3.162 115.900 119.070 -0.014 0.000 3.641 86 H HA -0.139 4.418 4.556 0.001 0.000 0.193 86 H C -0.210 175.103 175.328 -0.024 0.000 1.013 86 H CA 0.776 56.806 56.048 -0.030 0.000 1.212 86 H CB -1.856 27.880 29.762 -0.043 0.000 1.089 86 H HN 0.194 nan 8.280 nan 0.000 0.339 87 S N 0.791 116.537 115.700 0.076 0.000 2.562 87 S HA 0.292 4.763 4.470 0.001 0.000 0.281 87 S C 0.951 175.581 174.600 0.050 0.000 1.333 87 S CA -0.342 57.887 58.200 0.048 0.000 1.052 87 S CB 1.339 64.555 63.200 0.026 0.000 0.884 87 S HN 0.337 nan 8.310 nan 0.000 0.506 88 M N 4.316 123.943 119.600 0.044 0.000 2.080 88 M HA 0.565 5.045 4.480 0.001 0.000 0.350 88 M C -0.436 175.893 176.300 0.048 0.000 1.173 88 M CA -0.428 54.905 55.300 0.055 0.000 1.052 88 M CB 0.149 32.786 32.600 0.063 0.000 1.577 88 M HN 0.599 nan 8.290 nan 0.000 0.455 89 V N 2.957 122.900 119.914 0.049 0.000 3.036 89 V HA 0.807 4.928 4.120 0.001 0.000 0.308 89 V C 0.524 176.643 176.094 0.042 0.000 1.070 89 V CA -0.094 62.230 62.300 0.041 0.000 1.056 89 V CB 1.070 32.916 31.823 0.039 0.000 1.084 89 V HN 1.028 nan 8.190 nan 0.000 0.471 90 S N 0.621 116.341 115.700 0.034 0.000 2.645 90 S HA 0.515 4.986 4.470 0.001 0.000 0.266 90 S C 1.050 175.663 174.600 0.023 0.000 1.258 90 S CA 0.231 58.449 58.200 0.029 0.000 0.990 90 S CB 0.973 64.188 63.200 0.023 0.000 0.967 90 S HN 1.118 nan 8.310 nan 0.000 0.556 91 V N 1.389 121.313 119.914 0.016 0.000 2.446 91 V HA -0.127 3.994 4.120 0.001 0.000 0.244 91 V C 2.723 178.818 176.094 0.002 0.000 1.039 91 V CA 1.868 64.173 62.300 0.008 0.000 1.045 91 V CB -1.079 30.745 31.823 0.002 0.000 0.681 91 V HN 0.996 nan 8.190 nan 0.000 0.459 92 S N 0.031 115.732 115.700 0.003 0.000 2.413 92 S HA -0.226 4.245 4.470 0.001 0.000 0.237 92 S C 1.153 175.755 174.600 0.003 0.000 1.044 92 S CA 1.530 59.730 58.200 0.001 0.000 1.024 92 S CB -1.304 61.899 63.200 0.005 0.000 0.829 92 S HN 0.582 nan 8.310 nan 0.000 0.475 93 T N 5.089 119.649 114.554 0.009 0.000 2.793 93 T HA 0.269 4.620 4.350 0.001 0.000 0.289 93 T C -2.369 172.337 174.700 0.009 0.000 0.956 93 T CA -0.816 61.292 62.100 0.013 0.000 1.177 93 T CB 0.402 69.282 68.868 0.021 0.000 0.897 93 T HN 0.257 nan 8.240 nan 0.000 0.533 94 P HA 0.124 nan 4.420 nan 0.000 0.268 94 P C 0.922 178.234 177.300 0.019 0.000 1.208 94 P CA -0.435 62.669 63.100 0.006 0.000 0.777 94 P CB 0.523 32.233 31.700 0.016 0.000 0.875 95 I N 2.630 123.208 120.570 0.012 0.000 2.406 95 I HA -0.099 4.072 4.170 0.001 0.000 0.249 95 I C 2.006 178.163 176.117 0.067 0.000 1.122 95 I CA 1.334 62.651 61.300 0.030 0.000 1.431 95 I CB -0.994 37.008 38.000 0.003 0.000 1.087 95 I HN 0.371 nan 8.210 nan 0.000 0.424 96 A N 0.422 123.276 122.820 0.057 0.000 1.917 96 A HA -0.289 4.032 4.320 0.001 0.000 0.219 96 A C 2.160 179.820 177.584 0.126 0.000 1.182 96 A CA 2.544 54.639 52.037 0.096 0.000 0.633 96 A CB -1.841 17.199 19.000 0.066 0.000 0.819 96 A HN 0.531 nan 8.150 nan 0.000 0.448 97 D N -0.042 120.406 120.400 0.081 0.000 2.104 97 D HA -0.126 4.514 4.640 0.001 0.000 0.194 97 D C 1.865 178.209 176.300 0.073 0.000 0.994 97 D CA 1.617 55.657 54.000 0.067 0.000 0.830 97 D CB -0.596 40.231 40.800 0.045 0.000 0.959 97 D HN 0.514 nan 8.370 nan 0.000 0.452 98 I N -1.053 119.566 120.570 0.082 0.000 2.226 98 I HA -0.135 4.035 4.170 0.001 0.000 0.245 98 I C 2.597 178.784 176.117 0.116 0.000 1.100 98 I CA 1.336 62.686 61.300 0.084 0.000 1.374 98 I CB -0.323 37.724 38.000 0.078 0.000 1.057 98 I HN 0.328 nan 8.210 nan 0.000 0.413 99 Y N 1.689 122.000 120.300 0.019 0.000 2.181 99 Y HA -0.271 4.280 4.550 0.001 0.000 0.288 99 Y C 2.568 178.482 175.900 0.023 0.000 1.146 99 Y CA 1.960 60.072 58.100 0.020 0.000 1.164 99 Y CB -0.207 38.258 38.460 0.009 0.000 0.982 99 Y HN 0.162 nan 8.280 nan 0.000 0.515 100 E N -0.443 119.798 120.200 0.068 0.000 2.072 100 E HA -0.242 4.108 4.350 0.001 0.000 0.191 100 E C 2.093 178.668 176.600 -0.041 0.000 0.985 100 E CA 1.363 57.755 56.400 -0.012 0.000 0.801 100 E CB -0.079 29.649 29.700 0.048 0.000 0.750 100 E HN 0.627 nan 8.360 nan 0.000 0.452 101 Q N -0.596 119.201 119.800 -0.006 0.000 2.172 101 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 101 Q C 1.191 177.180 176.000 -0.018 0.000 0.964 101 Q CA 1.021 56.821 55.803 -0.006 0.000 0.855 101 Q CB 0.342 29.088 28.738 0.013 0.000 0.918 101 Q HN 0.214 nan 8.270 nan 0.000 0.444 102 E N 0.320 120.503 120.200 -0.027 0.000 2.606 102 E HA 0.045 4.395 4.350 0.001 0.000 0.224 102 E C -0.292 176.291 176.600 -0.028 0.000 0.930 102 E CA 0.032 56.426 56.400 -0.010 0.000 1.125 102 E CB 0.419 30.135 29.700 0.027 0.000 1.123 102 E HN 0.333 nan 8.360 nan 0.000 0.522 103 K N 2.102 122.412 120.400 -0.150 0.000 2.518 103 K HA 0.051 4.371 4.320 0.001 0.000 0.276 103 K C -0.034 176.558 176.600 -0.014 0.000 0.974 103 K CA -0.009 56.163 56.287 -0.191 0.000 0.986 103 K CB 0.737 32.836 32.500 -0.668 0.000 0.901 103 K HN -0.289 nan 8.250 nan 0.000 0.497 104 D N 1.059 121.545 120.400 0.142 0.000 2.358 104 D HA 0.079 4.720 4.640 0.001 0.000 0.244 104 D C 1.542 177.952 176.300 0.185 0.000 1.163 104 D CA 0.758 54.897 54.000 0.231 0.000 0.945 104 D CB 1.051 42.150 40.800 0.498 0.000 1.152 104 D HN 0.639 nan 8.370 nan 0.000 0.451 105 E N 1.494 121.822 120.200 0.214 0.000 2.209 105 E HA -0.215 4.135 4.350 0.001 0.000 0.196 105 E C 1.270 178.033 176.600 0.272 0.000 0.993 105 E CA 1.843 58.389 56.400 0.244 0.000 0.819 105 E CB -0.863 29.009 29.700 0.287 0.000 0.745 105 E HN 0.723 nan 8.360 nan 0.000 0.477 106 D N -2.066 118.512 120.400 0.296 0.000 2.363 106 D HA 0.219 4.859 4.640 0.001 0.000 0.226 106 D C 1.542 177.890 176.300 0.080 0.000 1.020 106 D CA 1.091 55.126 54.000 0.058 0.000 0.892 106 D CB -0.094 40.800 40.800 0.158 0.000 0.900 106 D HN 0.837 nan 8.370 nan 0.000 0.531 107 G N -0.666 108.194 108.800 0.100 0.000 2.217 107 G HA2 -0.273 3.687 3.960 0.001 0.000 0.246 107 G HA3 -0.273 3.687 3.960 0.001 0.000 0.246 107 G C 0.128 175.034 174.900 0.011 0.000 0.990 107 G CA 0.020 45.120 45.100 0.000 0.000 0.627 107 G HN 0.352 nan 8.290 nan 0.000 0.522 108 F N -0.066 119.915 119.950 0.051 0.000 2.444 108 F HA 0.588 5.116 4.527 0.001 0.000 0.331 108 F C 0.713 176.458 175.800 -0.092 0.000 1.167 108 F CA -0.503 57.432 58.000 -0.108 0.000 1.262 108 F CB 0.883 39.542 39.000 -0.568 0.000 1.196 108 F HN 0.105 nan 8.300 nan 0.000 0.583 109 L N 3.822 125.151 121.223 0.176 0.000 2.265 109 L HA 0.354 4.694 4.340 0.001 0.000 0.289 109 L C -1.523 175.324 176.870 -0.038 0.000 1.033 109 L CA -0.582 54.334 54.840 0.128 0.000 0.814 109 L CB -0.126 42.076 42.059 0.238 0.000 1.203 109 L HN 0.329 nan 8.230 nan 0.000 0.423 110 Y N 5.924 126.278 120.300 0.089 0.000 2.326 110 Y HA 0.611 5.162 4.550 0.001 0.000 0.337 110 Y C 0.303 176.217 175.900 0.023 0.000 1.023 110 Y CA -0.199 57.914 58.100 0.021 0.000 1.143 110 Y CB 1.380 39.843 38.460 0.005 0.000 1.183 110 Y HN 0.514 nan 8.280 nan 0.000 0.485 111 M N 3.859 123.540 119.600 0.134 0.000 2.644 111 M HA 0.718 5.199 4.480 0.001 0.000 0.304 111 M C -1.132 175.227 176.300 0.099 0.000 1.215 111 M CA -1.268 54.092 55.300 0.099 0.000 0.871 111 M CB 2.535 35.169 32.600 0.057 0.000 1.740 111 M HN 0.408 nan 8.290 nan 0.000 0.464 112 V N -0.836 119.124 119.914 0.076 0.000 2.914 112 V HA 0.753 4.873 4.120 0.001 0.000 0.314 112 V C -1.494 174.636 176.094 0.059 0.000 1.084 112 V CA -0.743 61.571 62.300 0.023 0.000 0.963 112 V CB 1.635 33.439 31.823 -0.031 0.000 1.025 112 V HN 0.862 nan 8.190 nan 0.000 0.432 113 Y N 1.309 121.615 120.300 0.010 0.000 2.549 113 Y HA 1.049 5.600 4.550 0.001 0.000 0.339 113 Y C -0.126 175.761 175.900 -0.022 0.000 1.053 113 Y CA -0.534 57.545 58.100 -0.035 0.000 1.105 113 Y CB 1.760 40.315 38.460 0.157 0.000 1.258 113 Y HN 1.272 nan 8.280 nan 0.000 0.478 114 A N 0.687 123.540 122.820 0.055 0.000 2.540 114 A HA 0.713 5.033 4.320 0.001 0.000 0.291 114 A C -1.092 176.559 177.584 0.113 0.000 1.083 114 A CA -0.718 51.342 52.037 0.039 0.000 0.650 114 A CB 0.708 19.678 19.000 -0.050 0.000 1.292 114 A HN 0.797 nan 8.150 nan 0.000 0.435 115 S N -0.579 115.188 115.700 0.111 0.000 2.566 115 S HA 0.662 5.132 4.470 0.001 0.000 0.277 115 S C -0.241 174.465 174.600 0.177 0.000 1.150 115 S CA -0.024 58.268 58.200 0.153 0.000 1.032 115 S CB 0.110 63.377 63.200 0.111 0.000 1.157 115 S HN 1.001 nan 8.310 nan 0.000 0.507 116 Q N 0.000 119.897 119.800 0.162 0.000 2.315 116 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 116 Q CA 0.000 55.907 55.803 0.173 0.000 1.022 116 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481