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 2af7_1_F DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTEND 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.663 176.600 0.104 0.000 1.382 2 E CA 0.000 56.441 56.400 0.068 0.000 0.976 2 E CB 0.000 29.742 29.700 0.070 0.000 0.812 3 R N 1.555 122.117 120.500 0.102 0.000 4.113 3 R HA 0.059 4.399 4.340 0.000 0.000 0.179 3 R C 0.094 176.483 176.300 0.148 0.000 1.781 3 R CA 0.094 56.257 56.100 0.105 0.000 1.402 3 R CB -0.777 29.568 30.300 0.074 0.000 1.375 3 R HN 0.483 nan 8.270 nan 0.000 0.786 4 Y N 1.158 121.475 120.300 0.028 0.000 2.448 4 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 4 Y C 2.339 178.243 175.900 0.006 0.000 1.114 4 Y CA 1.478 59.592 58.100 0.024 0.000 1.235 4 Y CB 0.226 38.697 38.460 0.017 0.000 1.045 4 Y HN 0.296 nan 8.280 nan 0.000 0.554 5 R N 0.920 121.444 120.500 0.039 0.000 2.090 5 R HA -0.004 4.336 4.340 0.000 0.000 0.228 5 R C 2.229 178.482 176.300 -0.078 0.000 1.110 5 R CA 1.605 57.669 56.100 -0.059 0.000 0.973 5 R CB -1.958 28.356 30.300 0.022 0.000 0.869 5 R HN 0.490 nan 8.270 nan 0.000 0.440 6 R N 0.783 121.270 120.500 -0.022 0.000 2.303 6 R HA 0.117 4.457 4.340 0.000 0.000 0.225 6 R C 1.591 177.869 176.300 -0.036 0.000 1.114 6 R CA 1.204 57.296 56.100 -0.012 0.000 1.007 6 R CB -1.444 28.868 30.300 0.019 0.000 0.861 6 R HN 0.828 nan 8.270 nan 0.000 0.471 10 I N -0.360 120.151 120.570 -0.098 0.000 4.547 10 I HA 0.040 4.210 4.170 0.000 0.000 0.303 10 I C 1.465 177.545 176.117 -0.061 0.000 1.188 10 I CA -0.059 61.227 61.300 -0.023 0.000 1.320 10 I CB 0.232 38.267 38.000 0.059 0.000 1.495 10 I HN 0.095 nan 8.210 nan 0.000 0.462 11 L N 1.750 122.820 121.223 -0.256 0.000 2.291 11 L HA 0.011 4.351 4.340 0.000 0.000 0.214 11 L C 1.722 178.408 176.870 -0.308 0.000 1.120 11 L CA 1.776 56.341 54.840 -0.458 0.000 0.799 11 L CB -0.867 40.580 42.059 -1.020 0.000 0.925 11 L HN 0.186 nan 8.230 nan 0.000 0.446 12 N N -0.908 117.655 118.700 -0.228 0.000 2.571 12 N HA -0.068 4.672 4.740 0.000 0.000 0.189 12 N C 0.513 176.015 175.510 -0.013 0.000 1.154 12 N CA 0.333 53.345 53.050 -0.063 0.000 0.907 12 N CB 0.158 38.620 38.487 -0.040 0.000 0.977 12 N HN 0.143 nan 8.380 nan 0.000 0.449 16 R N 0.083 120.621 120.500 0.064 0.000 2.285 16 R HA 0.091 4.431 4.340 0.000 0.000 0.213 16 R C 1.615 177.949 176.300 0.057 0.000 1.068 16 R CA 1.914 58.078 56.100 0.107 0.000 1.004 16 R CB -0.601 29.733 30.300 0.056 0.000 0.873 16 R HN 0.685 nan 8.270 nan 0.000 0.467 17 K N -1.596 118.810 120.400 0.011 0.000 2.511 17 K HA 0.176 4.496 4.320 0.000 0.000 0.209 17 K C 1.240 177.809 176.600 -0.051 0.000 1.301 17 K CA 0.452 56.706 56.287 -0.056 0.000 0.967 17 K CB 0.951 33.425 32.500 -0.044 0.000 1.109 17 K HN 0.191 nan 8.250 nan 0.000 0.561 18 S N 1.199 116.893 115.700 -0.010 0.000 2.881 18 S HA -0.027 4.443 4.470 0.000 0.000 0.228 18 S C 0.136 174.751 174.600 0.025 0.000 0.965 18 S CA 0.485 58.673 58.200 -0.019 0.000 0.998 18 S CB -0.266 62.903 63.200 -0.052 0.000 0.795 18 S HN 0.380 nan 8.310 nan 0.000 0.518 19 Y N 0.203 120.441 120.300 -0.104 0.000 3.260 19 Y HA 0.001 4.551 4.550 0.000 0.000 0.202 19 Y C 2.146 177.994 175.900 -0.085 0.000 0.962 19 Y CA 1.027 59.052 58.100 -0.125 0.000 1.582 19 Y CB -0.563 37.785 38.460 -0.187 0.000 1.478 19 Y HN 0.196 nan 8.280 nan 0.000 0.384 20 T N 0.773 114.693 114.554 -1.057 0.000 2.624 20 T HA -0.351 3.999 4.350 0.000 0.000 0.266 20 T C 1.982 176.388 174.700 -0.489 0.000 1.050 20 T CA 2.641 64.204 62.100 -0.895 0.000 1.163 20 T CB -1.401 67.227 68.868 -0.399 0.000 0.861 20 T HN 0.564 nan 8.240 nan 0.000 0.443 21 A N 2.012 124.659 122.820 -0.288 0.000 1.855 21 A HA 0.135 4.455 4.320 0.000 0.000 0.215 21 A C 2.171 179.679 177.584 -0.127 0.000 1.191 21 A CA 1.413 53.354 52.037 -0.161 0.000 0.613 21 A CB -0.619 18.323 19.000 -0.098 0.000 0.829 21 A HN 0.544 nan 8.150 nan 0.000 0.442 22 I N 0.125 120.634 120.570 -0.101 0.000 3.492 22 I HA -0.052 4.118 4.170 0.000 0.000 0.305 22 I C 2.016 178.121 176.117 -0.020 0.000 1.256 22 I CA 1.180 62.462 61.300 -0.030 0.000 1.244 22 I CB -2.174 35.839 38.000 0.022 0.000 1.001 22 I HN 0.456 nan 8.210 nan 0.000 0.536 23 R N -0.247 120.198 120.500 -0.093 0.000 2.613 23 R HA 0.534 4.874 4.340 0.000 0.000 0.361 23 R C 0.815 177.078 176.300 -0.062 0.000 1.072 23 R CA 0.872 56.941 56.100 -0.051 0.000 1.089 23 R CB -1.360 28.879 30.300 -0.102 0.000 1.343 23 R HN 0.490 nan 8.270 nan 0.000 0.571 24 D N -1.770 118.594 120.400 -0.059 0.000 2.259 24 D HA 0.229 4.869 4.640 0.000 0.000 0.301 24 D C 1.384 177.665 176.300 -0.031 0.000 1.149 24 D CA 0.714 54.684 54.000 -0.050 0.000 1.012 24 D CB -0.009 40.750 40.800 -0.068 0.000 1.797 24 D HN 0.542 nan 8.370 nan 0.000 0.513 25 E N -0.544 119.640 120.200 -0.027 0.000 2.365 25 E HA 0.594 4.944 4.350 0.000 0.000 0.188 25 E C 1.162 177.759 176.600 -0.005 0.000 1.102 25 E CA 0.612 57.003 56.400 -0.014 0.000 0.927 25 E CB -0.376 29.317 29.700 -0.012 0.000 1.073 25 E HN 0.583 nan 8.360 nan 0.000 0.467 26 L N -2.205 119.014 121.223 -0.006 0.000 3.202 26 L HA 0.376 4.716 4.340 0.000 0.000 0.166 26 L C 2.027 178.897 176.870 0.000 0.000 1.204 26 L CA 0.937 55.780 54.840 0.005 0.000 0.894 26 L CB 0.080 42.149 42.059 0.017 0.000 1.719 26 L HN 0.083 nan 8.230 nan 0.000 0.562 27 E N 0.787 120.986 120.200 -0.001 0.000 2.565 27 E HA 0.200 4.550 4.350 0.000 0.000 0.212 27 E C 0.720 177.312 176.600 -0.014 0.000 1.341 27 E CA 1.166 57.562 56.400 -0.007 0.000 1.236 27 E CB -1.861 27.840 29.700 0.003 0.000 1.246 27 E HN 0.714 nan 8.360 nan 0.000 0.446 28 D N -1.336 119.056 120.400 -0.013 0.000 2.454 28 D HA 0.355 4.995 4.640 0.000 0.000 0.219 28 D C 1.677 177.969 176.300 -0.013 0.000 1.081 28 D CA 1.051 55.042 54.000 -0.015 0.000 0.867 28 D CB 0.597 41.389 40.800 -0.014 0.000 1.054 28 D HN 0.317 nan 8.370 nan 0.000 0.500 29 V N -0.927 118.981 119.914 -0.011 0.000 3.193 29 V HA 0.587 4.707 4.120 0.000 0.000 0.237 29 V C 0.508 176.596 176.094 -0.010 0.000 1.447 29 V CA 0.813 63.107 62.300 -0.009 0.000 1.227 29 V CB 1.504 33.324 31.823 -0.005 0.000 1.040 29 V HN 0.605 nan 8.190 nan 0.000 0.458 30 A N 2.371 125.187 122.820 -0.008 0.000 2.893 30 A HA 0.670 4.990 4.320 0.000 0.000 0.333 30 A C -2.617 174.954 177.584 -0.022 0.000 1.152 30 A CA -0.975 51.056 52.037 -0.010 0.000 0.782 30 A CB 0.475 19.479 19.000 0.006 0.000 1.108 30 A HN 0.219 nan 8.150 nan 0.000 0.469 31 P HA 0.411 nan 4.420 nan 0.000 0.209 31 P C 0.144 177.341 177.300 -0.172 0.000 1.843 31 P CA 0.626 63.677 63.100 -0.081 0.000 0.985 31 P CB 0.604 32.263 31.700 -0.068 0.000 1.904 32 D N 0.872 121.138 120.400 -0.225 0.000 2.602 32 D HA 0.001 4.641 4.640 0.000 0.000 0.284 32 D C 1.555 177.452 176.300 -0.671 0.000 1.065 32 D CA 0.050 53.741 54.000 -0.515 0.000 0.923 32 D CB -0.438 40.203 40.800 -0.266 0.000 1.373 32 D HN 0.079 nan 8.370 nan 0.000 0.492 33 L N 1.073 122.205 121.223 -0.152 0.000 1.994 33 L HA 0.181 4.521 4.340 0.000 0.000 0.208 33 L C 2.962 179.875 176.870 0.071 0.000 1.071 33 L CA 2.592 57.487 54.840 0.093 0.000 0.745 33 L CB -0.741 41.389 42.059 0.117 0.000 0.892 33 L HN 0.321 nan 8.230 nan 0.000 0.431 34 A N -0.819 122.014 122.820 0.022 0.000 1.917 34 A HA -0.253 4.067 4.320 0.000 0.000 0.219 34 A C 2.481 180.126 177.584 0.101 0.000 1.182 34 A CA 1.920 53.999 52.037 0.071 0.000 0.633 34 A CB -0.571 18.466 19.000 0.060 0.000 0.819 34 A HN 0.460 nan 8.150 nan 0.000 0.448 35 R N -1.695 118.810 120.500 0.007 0.000 2.061 35 R HA -0.097 4.243 4.340 0.000 0.000 0.230 35 R C 1.934 178.365 176.300 0.219 0.000 1.140 35 R CA 1.579 57.750 56.100 0.119 0.000 0.940 35 R CB -0.616 29.626 30.300 -0.097 0.000 0.839 35 R HN 0.513 nan 8.270 nan 0.000 0.429 36 F N 0.424 120.472 119.950 0.163 0.000 2.082 36 F HA -0.287 4.240 4.527 0.000 0.000 0.298 36 F C 2.492 178.426 175.800 0.224 0.000 1.091 36 F CA 1.340 59.449 58.000 0.180 0.000 1.230 36 F CB -1.423 37.656 39.000 0.131 0.000 0.983 36 F HN -0.083 nan 8.300 nan 0.000 0.485 37 V N -0.010 120.127 119.914 0.370 0.000 2.343 37 V HA -0.244 3.876 4.120 0.000 0.000 0.247 37 V C 2.361 178.583 176.094 0.213 0.000 1.051 37 V CA 2.007 64.477 62.300 0.283 0.000 1.036 37 V CB -0.867 31.080 31.823 0.207 0.000 0.654 37 V HN 0.303 nan 8.190 nan 0.000 0.451 38 A N -0.334 122.545 122.820 0.100 0.000 1.855 38 A HA -0.213 4.107 4.320 0.000 0.000 0.215 38 A C 2.051 179.654 177.584 0.031 0.000 1.191 38 A CA 1.915 53.898 52.037 -0.090 0.000 0.613 38 A CB -0.683 18.166 19.000 -0.252 0.000 0.829 38 A HN 0.704 nan 8.150 nan 0.000 0.442 39 E N -1.573 118.741 120.200 0.190 0.000 2.017 39 E HA -0.155 4.195 4.350 0.000 0.000 0.193 39 E C 1.885 178.644 176.600 0.264 0.000 0.997 39 E CA 1.493 58.041 56.400 0.248 0.000 0.804 39 E CB -0.285 29.630 29.700 0.358 0.000 0.757 39 E HN 0.643 nan 8.360 nan 0.000 0.448 40 F N 1.128 121.175 119.950 0.162 0.000 2.147 40 F HA 0.113 4.640 4.527 0.000 0.000 0.291 40 F C 2.145 177.987 175.800 0.071 0.000 1.093 40 F CA 1.110 59.170 58.000 0.100 0.000 1.263 40 F CB -0.516 38.524 39.000 0.066 0.000 1.036 40 F HN -0.059 nan 8.300 nan 0.000 0.481 41 A N -0.307 122.420 122.820 -0.156 0.000 1.832 41 A HA -0.180 4.140 4.320 0.000 0.000 0.214 41 A C 2.005 179.358 177.584 -0.386 0.000 1.200 41 A CA 1.928 53.748 52.037 -0.361 0.000 0.610 41 A CB -1.533 17.375 19.000 -0.154 0.000 0.842 41 A HN 0.499 nan 8.150 nan 0.000 0.444 42 Y N -0.145 119.999 120.300 -0.260 0.000 2.365 42 Y HA 0.158 4.708 4.550 0.000 0.000 0.293 42 Y C 2.708 178.550 175.900 -0.096 0.000 1.119 42 Y CA 0.246 58.221 58.100 -0.207 0.000 1.203 42 Y CB -0.876 37.426 38.460 -0.262 0.000 1.026 42 Y HN 0.312 nan 8.280 nan 0.000 0.549 43 G N -0.099 108.740 108.800 0.066 0.000 2.404 43 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 43 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 43 G C 0.986 175.899 174.900 0.022 0.000 1.189 43 G CA 1.322 46.449 45.100 0.044 0.000 0.789 43 G HN 0.259 nan 8.290 nan 0.000 0.533 44 D N -0.689 119.695 120.400 -0.028 0.000 2.324 44 D HA 0.097 4.737 4.640 0.000 0.000 0.212 44 D C 2.675 178.897 176.300 -0.130 0.000 0.984 44 D CA 0.164 54.139 54.000 -0.041 0.000 0.885 44 D CB 0.192 41.026 40.800 0.057 0.000 0.996 44 D HN 0.216 nan 8.370 nan 0.000 0.505 45 V N 0.267 120.017 119.914 -0.272 0.000 2.374 45 V HA -0.129 3.991 4.120 0.000 0.000 0.241 45 V C 1.960 178.022 176.094 -0.053 0.000 1.034 45 V CA 0.906 63.072 62.300 -0.224 0.000 1.037 45 V CB -0.452 31.134 31.823 -0.395 0.000 0.682 45 V HN 0.057 nan 8.190 nan 0.000 0.463 46 Y N 1.942 122.082 120.300 -0.267 0.000 2.163 46 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 46 Y C 2.937 178.764 175.900 -0.121 0.000 1.136 46 Y CA 1.351 59.323 58.100 -0.214 0.000 1.147 46 Y CB -0.890 37.403 38.460 -0.277 0.000 0.987 46 Y HN 0.412 nan 8.280 nan 0.000 0.509 47 S N 0.576 116.319 115.700 0.071 0.000 2.559 47 S HA -0.133 4.337 4.470 0.000 0.000 0.250 47 S C 0.835 175.427 174.600 -0.013 0.000 0.977 47 S CA 0.225 58.442 58.200 0.027 0.000 0.958 47 S CB -0.637 62.580 63.200 0.029 0.000 0.751 47 S HN 0.227 nan 8.310 nan 0.000 0.534 48 R N 0.557 121.035 120.500 -0.038 0.000 2.615 48 R HA 0.517 4.857 4.340 0.000 0.000 0.270 48 R C 0.281 176.541 176.300 -0.067 0.000 1.081 48 R CA 0.251 56.322 56.100 -0.049 0.000 1.154 48 R CB 0.561 30.825 30.300 -0.061 0.000 1.063 48 R HN 0.311 nan 8.270 nan 0.000 0.519 49 G N 0.404 109.171 108.800 -0.056 0.000 3.405 49 G HA2 0.415 4.375 3.960 0.000 0.000 0.318 49 G HA3 0.415 4.375 3.960 0.000 0.000 0.318 49 G C -0.166 174.701 174.900 -0.055 0.000 1.597 49 G CA -0.369 44.695 45.100 -0.060 0.000 1.022 49 G HN 0.413 nan 8.290 nan 0.000 0.506 50 V N 1.947 121.820 119.914 -0.067 0.000 3.426 50 V HA 0.350 4.470 4.120 0.000 0.000 0.271 50 V C 0.386 176.441 176.094 -0.065 0.000 1.530 50 V CA 0.415 62.680 62.300 -0.057 0.000 1.021 50 V CB 0.053 31.844 31.823 -0.053 0.000 0.824 50 V HN 0.490 nan 8.190 nan 0.000 0.432 51 L N 0.484 121.656 121.223 -0.086 0.000 2.381 51 L HA 0.677 5.017 4.340 0.000 0.000 0.268 51 L C 0.243 177.051 176.870 -0.104 0.000 0.997 51 L CA -0.400 54.384 54.840 -0.093 0.000 0.818 51 L CB 1.328 43.319 42.059 -0.113 0.000 1.310 51 L HN 0.221 nan 8.230 nan 0.000 0.416 52 D N 1.258 121.607 120.400 -0.085 0.000 2.419 52 D HA 0.105 4.745 4.640 0.000 0.000 0.236 52 D C 0.883 177.118 176.300 -0.108 0.000 1.165 52 D CA -0.062 53.890 54.000 -0.079 0.000 0.882 52 D CB 0.848 41.614 40.800 -0.057 0.000 1.201 52 D HN 0.636 nan 8.370 nan 0.000 0.443 53 L N 0.392 121.558 121.223 -0.095 0.000 1.989 53 L HA -0.079 4.261 4.340 0.000 0.000 0.211 53 L C 2.506 179.323 176.870 -0.087 0.000 1.071 53 L CA 2.119 56.892 54.840 -0.111 0.000 0.749 53 L CB -0.437 41.589 42.059 -0.056 0.000 0.890 53 L HN 0.603 nan 8.230 nan 0.000 0.431 54 K N -1.345 119.026 120.400 -0.048 0.000 2.442 54 K HA -0.125 4.195 4.320 0.000 0.000 0.199 54 K C 1.714 178.291 176.600 -0.037 0.000 1.044 54 K CA 1.469 57.740 56.287 -0.026 0.000 0.941 54 K CB -0.214 32.276 32.500 -0.016 0.000 0.759 54 K HN 0.470 nan 8.250 nan 0.000 0.472 55 T N 0.227 114.741 114.554 -0.066 0.000 2.866 55 T HA 0.008 4.358 4.350 0.000 0.000 0.250 55 T C 1.673 176.315 174.700 -0.097 0.000 1.033 55 T CA 0.506 62.564 62.100 -0.071 0.000 1.145 55 T CB 0.020 68.841 68.868 -0.077 0.000 0.866 55 T HN 0.181 nan 8.240 nan 0.000 0.434 56 R N 1.095 121.497 120.500 -0.162 0.000 2.117 56 R HA -0.088 4.252 4.340 0.000 0.000 0.243 56 R C 2.405 178.618 176.300 -0.146 0.000 1.143 56 R CA 1.096 57.049 56.100 -0.245 0.000 0.968 56 R CB -0.120 29.870 30.300 -0.516 0.000 0.863 56 R HN 0.259 nan 8.270 nan 0.000 0.444 57 E N 0.650 120.812 120.200 -0.064 0.000 2.150 57 E HA -0.106 4.244 4.350 0.000 0.000 0.193 57 E C 2.045 178.670 176.600 0.041 0.000 0.985 57 E CA 0.866 57.302 56.400 0.059 0.000 0.814 57 E CB -0.040 29.718 29.700 0.096 0.000 0.752 57 E HN 0.357 nan 8.360 nan 0.000 0.466 58 L N 0.089 121.314 121.223 0.003 0.000 2.027 58 L HA -0.125 4.215 4.340 0.000 0.000 0.206 58 L C 2.518 179.377 176.870 -0.019 0.000 1.074 58 L CA 0.713 55.555 54.840 0.002 0.000 0.745 58 L CB -0.436 41.619 42.059 -0.007 0.000 0.898 58 L HN 0.120 nan 8.230 nan 0.000 0.433 59 L N -0.729 120.468 121.223 -0.044 0.000 2.127 59 L HA -0.213 4.127 4.340 0.000 0.000 0.211 59 L C 2.547 179.382 176.870 -0.058 0.000 1.089 59 L CA 1.357 56.163 54.840 -0.057 0.000 0.757 59 L CB -0.853 41.161 42.059 -0.076 0.000 0.899 59 L HN 0.289 nan 8.230 nan 0.000 0.434 60 T N -0.009 114.509 114.554 -0.059 0.000 2.812 60 T HA -0.084 4.266 4.350 0.000 0.000 0.264 60 T C 1.978 176.622 174.700 -0.093 0.000 1.042 60 T CA 0.934 62.969 62.100 -0.108 0.000 1.140 60 T CB -0.172 68.592 68.868 -0.173 0.000 0.870 60 T HN 0.188 nan 8.240 nan 0.000 0.445 61 L N 0.834 122.037 121.223 -0.033 0.000 2.127 61 L HA -0.136 4.204 4.340 0.000 0.000 0.211 61 L C 2.983 179.843 176.870 -0.017 0.000 1.089 61 L CA 1.159 55.998 54.840 -0.002 0.000 0.757 61 L CB -0.653 41.425 42.059 0.031 0.000 0.899 61 L HN 0.257 nan 8.230 nan 0.000 0.434 62 A N 0.023 122.828 122.820 -0.026 0.000 1.855 62 A HA -0.148 4.172 4.320 0.000 0.000 0.215 62 A C 2.570 180.136 177.584 -0.029 0.000 1.191 62 A CA 1.650 53.671 52.037 -0.027 0.000 0.613 62 A CB -0.776 18.202 19.000 -0.037 0.000 0.829 62 A HN 0.377 nan 8.150 nan 0.000 0.442 63 A N 0.071 122.866 122.820 -0.042 0.000 1.865 63 A HA -0.124 4.196 4.320 0.000 0.000 0.217 63 A C 2.116 179.681 177.584 -0.030 0.000 1.191 63 A CA 1.703 53.716 52.037 -0.039 0.000 0.623 63 A CB -0.808 18.160 19.000 -0.054 0.000 0.826 63 A HN 0.513 nan 8.150 nan 0.000 0.444 64 L N -0.726 120.475 121.223 -0.038 0.000 2.275 64 L HA -0.118 4.222 4.340 0.000 0.000 0.215 64 L C 2.581 179.447 176.870 -0.007 0.000 1.119 64 L CA 1.350 56.178 54.840 -0.019 0.000 0.790 64 L CB -1.091 40.959 42.059 -0.015 0.000 0.919 64 L HN 0.330 nan 8.230 nan 0.000 0.443 65 T N 0.049 114.597 114.554 -0.010 0.000 2.674 65 T HA -0.141 4.209 4.350 0.000 0.000 0.265 65 T C 2.100 176.799 174.700 -0.001 0.000 1.039 65 T CA 1.477 63.572 62.100 -0.008 0.000 1.150 65 T CB -0.213 68.648 68.868 -0.013 0.000 0.864 65 T HN 0.084 nan 8.240 nan 0.000 0.427 66 V N 1.758 121.673 119.914 0.002 0.000 2.255 66 V HA -0.134 3.986 4.120 0.000 0.000 0.247 66 V C 2.456 178.556 176.094 0.011 0.000 1.051 66 V CA 1.577 63.884 62.300 0.011 0.000 1.018 66 V CB -0.803 31.028 31.823 0.013 0.000 0.641 66 V HN 0.438 nan 8.190 nan 0.000 0.445 67 L N -0.716 120.512 121.223 0.007 0.000 2.456 67 L HA -0.012 4.328 4.340 0.000 0.000 0.224 67 L C 1.379 178.257 176.870 0.012 0.000 1.148 67 L CA 0.695 55.541 54.840 0.010 0.000 0.825 67 L CB -0.487 41.577 42.059 0.008 0.000 0.937 67 L HN 0.374 nan 8.230 nan 0.000 0.450 68 R N -1.127 119.380 120.500 0.010 0.000 3.651 68 R HA -0.167 4.173 4.340 0.000 0.000 0.292 68 R C 0.451 176.759 176.300 0.015 0.000 1.161 68 R CA 0.435 56.542 56.100 0.011 0.000 0.787 68 R CB -2.169 28.139 30.300 0.013 0.000 1.249 68 R HN 0.343 nan 8.270 nan 0.000 0.476 69 A N 1.070 123.900 122.820 0.017 0.000 3.026 69 A HA 0.144 4.464 4.320 0.000 0.000 0.272 69 A C 1.004 178.608 177.584 0.032 0.000 1.782 69 A CA -0.185 51.869 52.037 0.027 0.000 1.451 69 A CB -0.024 18.995 19.000 0.032 0.000 1.081 69 A HN 0.204 nan 8.150 nan 0.000 0.611 70 D N 1.118 121.532 120.400 0.024 0.000 2.137 70 D HA -0.201 4.439 4.640 0.000 0.000 0.189 70 D C 1.160 177.478 176.300 0.031 0.000 0.998 70 D CA 1.942 55.954 54.000 0.020 0.000 0.839 70 D CB -0.103 40.705 40.800 0.013 0.000 0.962 70 D HN 0.566 nan 8.370 nan 0.000 0.446 71 D N 0.274 120.695 120.400 0.036 0.000 2.104 71 D HA -0.145 4.495 4.640 0.000 0.000 0.194 71 D C 2.147 178.487 176.300 0.067 0.000 0.994 71 D CA 1.075 55.100 54.000 0.041 0.000 0.830 71 D CB -0.252 40.571 40.800 0.037 0.000 0.959 71 D HN 0.227 nan 8.370 nan 0.000 0.452 72 Q N 0.291 120.146 119.800 0.092 0.000 2.364 72 Q HA 0.046 4.386 4.340 0.000 0.000 0.207 72 Q C 2.149 178.282 176.000 0.222 0.000 0.970 72 Q CA 0.114 56.017 55.803 0.167 0.000 0.888 72 Q CB -0.052 28.786 28.738 0.167 0.000 0.951 72 Q HN 0.313 nan 8.270 nan 0.000 0.469 73 L N 0.063 121.361 121.223 0.126 0.000 2.023 73 L HA -0.165 4.175 4.340 0.000 0.000 0.205 73 L C 1.801 178.734 176.870 0.105 0.000 1.073 73 L CA 1.263 56.168 54.840 0.109 0.000 0.745 73 L CB -0.062 42.024 42.059 0.046 0.000 0.900 73 L HN 0.162 nan 8.230 nan 0.000 0.435 74 K N -0.591 119.846 120.400 0.062 0.000 2.020 74 K HA -0.235 4.085 4.320 0.000 0.000 0.212 74 K C 2.210 178.841 176.600 0.052 0.000 1.050 74 K CA 1.800 58.112 56.287 0.041 0.000 0.929 74 K CB -0.470 32.044 32.500 0.024 0.000 0.714 74 K HN 0.274 nan 8.250 nan 0.000 0.443 75 S N 0.564 116.289 115.700 0.043 0.000 2.387 75 S HA -0.193 4.277 4.470 0.000 0.000 0.230 75 S C 1.651 176.199 174.600 -0.086 0.000 1.035 75 S CA 1.195 59.381 58.200 -0.024 0.000 1.014 75 S CB -0.268 62.906 63.200 -0.043 0.000 0.836 75 S HN 0.330 nan 8.310 nan 0.000 0.466 76 H N -0.144 118.968 119.070 0.070 0.000 2.539 76 H HA 0.249 4.805 4.556 0.000 0.000 0.267 76 H C 1.783 177.160 175.328 0.081 0.000 0.982 76 H CA 0.637 56.735 56.048 0.084 0.000 1.146 76 H CB 0.323 30.133 29.762 0.080 0.000 1.382 76 H HN 0.326 nan 8.280 nan 0.000 0.577 77 V N 0.485 120.485 119.914 0.144 0.000 2.374 77 V HA -0.134 3.986 4.120 0.000 0.000 0.241 77 V C 2.369 178.543 176.094 0.135 0.000 1.034 77 V CA 0.926 63.309 62.300 0.138 0.000 1.037 77 V CB -0.103 31.783 31.823 0.104 0.000 0.682 77 V HN 0.323 nan 8.190 nan 0.000 0.463 78 R N 0.844 121.403 120.500 0.099 0.000 2.117 78 R HA -0.155 4.185 4.340 0.000 0.000 0.243 78 R C 2.344 178.686 176.300 0.070 0.000 1.143 78 R CA 1.671 57.819 56.100 0.080 0.000 0.968 78 R CB -0.914 29.414 30.300 0.048 0.000 0.863 78 R HN 0.573 nan 8.270 nan 0.000 0.444 79 G N 0.827 109.666 108.800 0.064 0.000 2.421 79 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 79 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 79 G C 1.586 176.552 174.900 0.110 0.000 1.143 79 G CA 0.590 45.737 45.100 0.079 0.000 0.784 79 G HN 0.398 nan 8.290 nan 0.000 0.541 80 A N 0.569 123.464 122.820 0.125 0.000 1.898 80 A HA 0.167 4.487 4.320 0.000 0.000 0.216 80 A C 2.393 180.027 177.584 0.083 0.000 1.181 80 A CA 0.985 53.089 52.037 0.111 0.000 0.620 80 A CB -0.348 18.725 19.000 0.121 0.000 0.819 80 A HN 0.338 nan 8.150 nan 0.000 0.442 81 L N -0.421 120.854 121.223 0.086 0.000 1.955 81 L HA -0.245 4.095 4.340 0.000 0.000 0.213 81 L C 2.317 179.210 176.870 0.038 0.000 1.072 81 L CA 1.829 56.701 54.840 0.054 0.000 0.755 81 L CB -0.809 41.283 42.059 0.055 0.000 0.888 81 L HN 0.338 nan 8.230 nan 0.000 0.432 82 N N 0.139 118.865 118.700 0.044 0.000 2.258 82 N HA -0.185 4.555 4.740 0.000 0.000 0.187 82 N C 1.630 177.162 175.510 0.036 0.000 1.012 82 N CA 1.364 54.435 53.050 0.035 0.000 0.870 82 N CB -0.336 38.175 38.487 0.039 0.000 0.977 82 N HN 0.371 nan 8.380 nan 0.000 0.434 83 A N -0.577 122.272 122.820 0.048 0.000 2.119 83 A HA 0.320 4.640 4.320 0.000 0.000 0.217 83 A C 1.581 179.179 177.584 0.023 0.000 1.153 83 A CA 1.171 53.233 52.037 0.042 0.000 0.692 83 A CB -0.319 18.713 19.000 0.053 0.000 0.799 83 A HN 0.364 nan 8.150 nan 0.000 0.458 84 G N -2.758 106.055 108.800 0.020 0.000 2.148 84 G HA2 -0.159 3.801 3.960 0.000 0.000 0.157 84 G HA3 -0.159 3.801 3.960 0.000 0.000 0.157 84 G C -0.012 174.891 174.900 0.006 0.000 1.012 84 G CA -0.223 44.882 45.100 0.008 0.000 0.677 84 G HN 0.511 nan 8.290 nan 0.000 0.506 85 C N 2.290 121.600 119.300 0.016 0.000 2.452 85 C HA 0.728 5.188 4.460 0.000 0.000 0.379 85 C C 1.440 176.434 174.990 0.006 0.000 1.275 85 C CA 0.225 59.254 59.018 0.018 0.000 2.056 85 C CB 0.705 28.469 27.740 0.040 0.000 2.506 85 C HN 0.980 nan 8.230 nan 0.000 0.560 86 S N 3.060 118.759 115.700 -0.002 0.000 2.584 86 S HA 0.210 4.680 4.470 0.000 0.000 0.273 86 S C 0.808 175.395 174.600 -0.021 0.000 1.311 86 S CA -0.502 57.681 58.200 -0.028 0.000 1.034 86 S CB 0.666 63.851 63.200 -0.025 0.000 0.939 86 S HN 0.764 nan 8.310 nan 0.000 0.513 87 K N 1.720 122.051 120.400 -0.114 0.000 2.113 87 K HA -0.188 4.132 4.320 0.000 0.000 0.208 87 K C 2.271 178.922 176.600 0.086 0.000 1.047 87 K CA 1.984 58.194 56.287 -0.129 0.000 0.928 87 K CB -1.264 30.882 32.500 -0.590 0.000 0.716 87 K HN 0.895 nan 8.250 nan 0.000 0.446 88 D N 1.836 122.250 120.400 0.023 0.000 2.108 88 D HA -0.240 4.400 4.640 0.000 0.000 0.190 88 D C 1.794 178.133 176.300 0.064 0.000 0.995 88 D CA 1.833 55.861 54.000 0.047 0.000 0.834 88 D CB -0.618 40.192 40.800 0.016 0.000 0.967 88 D HN 0.447 nan 8.370 nan 0.000 0.446 89 E N -0.105 120.123 120.200 0.046 0.000 2.065 89 E HA -0.157 4.193 4.350 0.000 0.000 0.201 89 E C 2.462 179.101 176.600 0.065 0.000 1.016 89 E CA 1.217 57.643 56.400 0.044 0.000 0.818 89 E CB -0.319 29.399 29.700 0.031 0.000 0.749 89 E HN 0.669 nan 8.360 nan 0.000 0.453 90 I N 0.680 121.314 120.570 0.107 0.000 2.118 90 I HA -0.308 3.862 4.170 0.000 0.000 0.241 90 I C 2.443 178.620 176.117 0.101 0.000 1.070 90 I CA 1.223 62.600 61.300 0.129 0.000 1.327 90 I CB -0.320 37.824 38.000 0.239 0.000 1.034 90 I HN 0.079 nan 8.210 nan 0.000 0.405 91 I N 0.337 120.991 120.570 0.141 0.000 2.361 91 I HA -0.251 3.919 4.170 0.000 0.000 0.251 91 I C 2.533 178.674 176.117 0.039 0.000 1.133 91 I CA 1.186 62.536 61.300 0.083 0.000 1.413 91 I CB -0.376 37.702 38.000 0.130 0.000 1.073 91 I HN 0.204 nan 8.210 nan 0.000 0.424 92 E N 0.586 120.812 120.200 0.043 0.000 2.017 92 E HA -0.117 4.233 4.350 0.000 0.000 0.193 92 E C 1.393 177.999 176.600 0.011 0.000 0.997 92 E CA 1.182 57.596 56.400 0.023 0.000 0.804 92 E CB -0.833 28.881 29.700 0.024 0.000 0.757 92 E HN 0.370 nan 8.360 nan 0.000 0.448 99 V N -0.585 119.242 119.914 -0.145 0.000 2.256 99 V HA -0.115 4.005 4.120 0.000 0.000 0.240 99 V C 2.057 177.969 176.094 -0.303 0.000 1.036 99 V CA 2.176 64.333 62.300 -0.239 0.000 1.008 99 V CB -0.813 30.764 31.823 -0.409 0.000 0.648 99 V HN 0.617 nan 8.190 nan 0.000 0.453 100 Y N -0.193 120.104 120.300 -0.005 0.000 2.529 100 Y HA 0.398 4.948 4.550 0.000 0.000 0.290 100 Y C 1.659 177.561 175.900 0.003 0.000 1.177 100 Y CA 0.754 58.855 58.100 0.001 0.000 1.305 100 Y CB -0.066 38.390 38.460 -0.007 0.000 1.047 100 Y HN 0.258 nan 8.280 nan 0.000 0.522 101 A N -1.011 121.868 122.820 0.097 0.000 2.701 101 A HA 0.588 4.908 4.320 0.000 0.000 0.241 101 A C 0.932 178.547 177.584 0.050 0.000 1.231 101 A CA 0.336 52.414 52.037 0.068 0.000 1.003 101 A CB -0.156 18.879 19.000 0.058 0.000 1.281 101 A HN 0.380 nan 8.150 nan 0.000 0.600 102 G N -1.383 107.449 108.800 0.053 0.000 2.663 102 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 102 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 102 G C 0.007 174.968 174.900 0.101 0.000 1.246 102 G CA -0.272 44.896 45.100 0.112 0.000 0.795 102 G HN 0.353 nan 8.290 nan 0.000 0.627 103 F N 1.362 121.307 119.950 -0.008 0.000 2.186 103 F HA 0.110 4.637 4.527 0.000 0.000 0.299 103 F C 0.545 176.343 175.800 -0.003 0.000 1.090 103 F CA 2.136 60.132 58.000 -0.006 0.000 1.307 103 F CB -0.949 38.045 39.000 -0.009 0.000 1.019 103 F HN 0.372 nan 8.300 nan 0.000 0.489 104 P HA -0.109 nan 4.420 nan 0.000 0.219 104 P C 1.442 178.766 177.300 0.040 0.000 1.150 104 P CA 1.773 64.927 63.100 0.090 0.000 0.814 104 P CB -0.119 31.625 31.700 0.073 0.000 0.787 105 A N 0.213 123.049 122.820 0.027 0.000 1.873 105 A HA -0.085 4.235 4.320 0.000 0.000 0.215 105 A C 2.309 179.878 177.584 -0.025 0.000 1.186 105 A CA 2.066 54.105 52.037 0.003 0.000 0.616 105 A CB -1.582 17.421 19.000 0.005 0.000 0.823 105 A HN 0.183 nan 8.150 nan 0.000 0.442 106 A N -0.277 122.506 122.820 -0.063 0.000 1.898 106 A HA -0.016 4.304 4.320 0.000 0.000 0.216 106 A C 2.033 179.572 177.584 -0.076 0.000 1.181 106 A CA 1.515 53.493 52.037 -0.099 0.000 0.620 106 A CB -0.481 18.398 19.000 -0.201 0.000 0.819 106 A HN 0.387 nan 8.150 nan 0.000 0.442 107 I N 0.884 121.425 120.570 -0.049 0.000 2.208 107 I HA -0.225 3.945 4.170 0.000 0.000 0.245 107 I C 2.294 178.401 176.117 -0.017 0.000 1.097 107 I CA 1.516 62.808 61.300 -0.014 0.000 1.363 107 I CB -1.314 36.709 38.000 0.039 0.000 1.051 107 I HN 0.497 nan 8.210 nan 0.000 0.413 108 N N 0.980 119.674 118.700 -0.011 0.000 2.244 108 N HA -0.107 4.633 4.740 0.000 0.000 0.183 108 N C 1.796 177.289 175.510 -0.029 0.000 1.016 108 N CA 1.349 54.392 53.050 -0.013 0.000 0.866 108 N CB 0.398 38.884 38.487 -0.001 0.000 0.980 108 N HN 0.318 nan 8.380 nan 0.000 0.430 109 A N 0.539 123.336 122.820 -0.038 0.000 1.898 109 A HA 0.011 4.331 4.320 0.000 0.000 0.214 109 A C 2.455 179.988 177.584 -0.084 0.000 1.183 109 A CA 0.751 52.758 52.037 -0.050 0.000 0.622 109 A CB -0.624 18.350 19.000 -0.043 0.000 0.824 109 A HN 0.146 nan 8.150 nan 0.000 0.444 110 V N 0.130 119.991 119.914 -0.088 0.000 2.343 110 V HA -0.245 3.875 4.120 0.000 0.000 0.247 110 V C 2.522 178.531 176.094 -0.142 0.000 1.051 110 V CA 1.877 64.103 62.300 -0.124 0.000 1.036 110 V CB -0.683 31.089 31.823 -0.085 0.000 0.654 110 V HN 0.577 nan 8.190 nan 0.000 0.451 111 L N -0.205 120.965 121.223 -0.088 0.000 2.187 111 L HA -0.203 4.137 4.340 0.000 0.000 0.213 111 L C 2.487 179.303 176.870 -0.091 0.000 1.100 111 L CA 1.499 56.295 54.840 -0.073 0.000 0.765 111 L CB -0.485 41.551 42.059 -0.038 0.000 0.904 111 L HN 0.395 nan 8.230 nan 0.000 0.437 112 A N -0.865 121.895 122.820 -0.100 0.000 1.975 112 A HA 0.068 4.388 4.320 0.000 0.000 0.215 112 A C 2.428 179.916 177.584 -0.161 0.000 1.170 112 A CA 1.026 53.008 52.037 -0.092 0.000 0.656 112 A CB -0.416 18.549 19.000 -0.059 0.000 0.821 112 A HN 0.352 nan 8.150 nan 0.000 0.449 113 A N -0.098 122.559 122.820 -0.272 0.000 2.014 113 A HA 0.138 4.458 4.320 0.000 0.000 0.218 113 A C 2.309 179.430 177.584 -0.773 0.000 1.163 113 A CA 2.238 53.950 52.037 -0.543 0.000 0.652 113 A CB -0.763 17.830 19.000 -0.679 0.000 0.808 113 A HN 0.611 nan 8.150 nan 0.000 0.449 114 K N 0.438 120.565 120.400 -0.454 0.000 1.991 114 K HA -0.218 4.102 4.320 0.000 0.000 0.212 114 K C 1.766 178.323 176.600 -0.071 0.000 1.049 114 K CA 1.882 58.030 56.287 -0.232 0.000 0.932 114 K CB -1.083 31.357 32.500 -0.099 0.000 0.717 114 K HN 0.736 nan 8.250 nan 0.000 0.441 115 E N -0.065 120.098 120.200 -0.061 0.000 2.026 115 E HA -0.211 4.139 4.350 0.000 0.000 0.206 115 E C 2.091 178.717 176.600 0.043 0.000 1.028 115 E CA 1.712 58.111 56.400 -0.002 0.000 0.845 115 E CB -0.688 29.004 29.700 -0.012 0.000 0.772 115 E HN 0.303 nan 8.360 nan 0.000 0.462 116 V N 0.875 120.806 119.914 0.030 0.000 2.324 116 V HA -0.274 3.846 4.120 0.000 0.000 0.250 116 V C 2.012 178.252 176.094 0.243 0.000 1.060 116 V CA 1.852 64.214 62.300 0.105 0.000 1.042 116 V CB -0.552 31.329 31.823 0.097 0.000 0.650 116 V HN 0.221 nan 8.190 nan 0.000 0.450 117 F N 1.836 121.794 119.950 0.013 0.000 2.120 117 F HA -0.088 4.439 4.527 0.000 0.000 0.300 117 F C 1.955 177.760 175.800 0.009 0.000 1.095 117 F CA 1.703 59.709 58.000 0.011 0.000 1.249 117 F CB -1.542 37.464 39.000 0.011 0.000 0.995 117 F HN 0.458 nan 8.300 nan 0.000 0.480 118 T N -2.388 112.294 114.554 0.214 0.000 3.383 118 T HA 0.300 4.650 4.350 0.000 0.000 0.324 118 T C 0.794 175.540 174.700 0.077 0.000 1.822 118 T CA -0.367 61.801 62.100 0.114 0.000 1.424 118 T CB 0.418 69.341 68.868 0.092 0.000 1.093 118 T HN 0.236 nan 8.240 nan 0.000 0.748 119 E N 1.248 121.490 120.200 0.070 0.000 2.276 119 E HA 0.069 4.419 4.350 0.000 0.000 0.193 119 E C 0.404 177.024 176.600 0.032 0.000 0.983 119 E CA 0.075 56.504 56.400 0.048 0.000 0.861 119 E CB 0.270 29.998 29.700 0.047 0.000 0.817 119 E HN 0.527 nan 8.360 nan 0.000 0.485 120 N N 1.007 119.724 118.700 0.029 0.000 2.342 120 N HA 0.081 4.821 4.740 0.000 0.000 0.293 120 N C -1.295 174.225 175.510 0.018 0.000 1.026 120 N CA -0.406 52.656 53.050 0.019 0.000 0.857 120 N CB 1.364 39.859 38.487 0.014 0.000 1.256 120 N HN -0.235 nan 8.380 nan 0.000 0.484 121 D N 0.000 120.409 120.400 0.015 0.000 6.856 121 D HA 0.000 4.640 4.640 0.000 0.000 0.175 121 D CA 0.000 54.008 54.000 0.013 0.000 0.868 121 D CB 0.000 40.807 40.800 0.012 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683