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 3f72_1_E DATA FIRST_RESID 11 DATA SEQUENCE GYDEEKVNRI QGDLQTVDIS GVSQILKAIA DENRAKITYA LCQDEELCVC DATA SEQUENCE DIANILGVTI ANASHHLRTL YKQGVVNFXX XXXXALYSLG GEAIRQIMMI DATA SEQUENCE ALAHKKE 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.986 174.900 0.143 0.000 0.946 11 G CA 0.000 45.148 45.100 0.079 0.000 0.502 12 Y N 0.920 121.219 120.300 -0.001 0.000 2.335 12 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 12 Y C 0.164 176.064 175.900 -0.001 0.000 0.977 12 Y CA 0.036 58.136 58.100 -0.001 0.000 1.114 12 Y CB 1.682 40.141 38.460 -0.001 0.000 1.182 12 Y HN 0.660 nan 8.280 nan 0.000 0.463 13 D N 3.853 123.938 120.400 -0.526 0.000 2.697 13 D HA -0.216 4.424 4.640 0.000 0.000 0.235 13 D C 0.765 176.916 176.300 -0.249 0.000 1.167 13 D CA 1.053 54.723 54.000 -0.550 0.000 0.656 13 D CB -0.467 39.744 40.800 -0.981 0.000 1.025 13 D HN 0.782 nan 8.370 nan 0.000 0.419 14 E N -0.024 120.096 120.200 -0.133 0.000 2.274 14 E HA -0.100 4.250 4.350 0.000 0.000 0.194 14 E C 1.476 178.043 176.600 -0.057 0.000 0.996 14 E CA 1.214 57.573 56.400 -0.069 0.000 0.840 14 E CB 0.288 29.968 29.700 -0.033 0.000 0.772 14 E HN 0.606 nan 8.360 nan 0.000 0.491 15 E N 0.267 120.429 120.200 -0.065 0.000 2.004 15 E HA -0.072 4.278 4.350 0.000 0.000 0.193 15 E C 2.240 178.811 176.600 -0.049 0.000 0.985 15 E CA 1.821 58.192 56.400 -0.049 0.000 0.832 15 E CB -1.049 28.623 29.700 -0.048 0.000 0.787 15 E HN 0.165 nan 8.360 nan 0.000 0.466 16 K N 1.277 121.640 120.400 -0.061 0.000 2.206 16 K HA -0.252 4.068 4.320 0.000 0.000 0.211 16 K C 2.317 178.890 176.600 -0.044 0.000 1.047 16 K CA 2.312 58.566 56.287 -0.055 0.000 0.933 16 K CB -1.785 30.672 32.500 -0.072 0.000 0.721 16 K HN 0.097 nan 8.250 nan 0.000 0.471 17 V N 1.685 121.569 119.914 -0.050 0.000 2.331 17 V HA -0.163 3.957 4.120 0.000 0.000 0.242 17 V C 1.841 177.924 176.094 -0.019 0.000 1.034 17 V CA 1.536 63.816 62.300 -0.033 0.000 1.027 17 V CB -0.324 31.477 31.823 -0.035 0.000 0.667 17 V HN 0.693 nan 8.190 nan 0.000 0.457 18 N N 0.114 118.802 118.700 -0.019 0.000 2.521 18 N HA -0.068 4.672 4.740 0.000 0.000 0.188 18 N C 1.809 177.312 175.510 -0.013 0.000 1.146 18 N CA 0.376 53.418 53.050 -0.013 0.000 0.893 18 N CB 0.152 38.633 38.487 -0.011 0.000 0.975 18 N HN 0.500 nan 8.380 nan 0.000 0.451 19 R N 1.449 121.939 120.500 -0.017 0.000 2.048 19 R HA 0.108 4.449 4.340 0.000 0.000 0.224 19 R C 2.064 178.356 176.300 -0.013 0.000 1.163 19 R CA 0.518 56.609 56.100 -0.016 0.000 0.956 19 R CB -0.219 30.068 30.300 -0.020 0.000 0.849 19 R HN 0.002 nan 8.270 nan 0.000 0.435 20 I N 1.212 121.773 120.570 -0.014 0.000 2.394 20 I HA -0.246 3.924 4.170 0.000 0.000 0.251 20 I C 2.828 178.940 176.117 -0.008 0.000 1.136 20 I CA 1.219 62.513 61.300 -0.011 0.000 1.425 20 I CB -0.316 37.677 38.000 -0.012 0.000 1.079 20 I HN 0.498 nan 8.210 nan 0.000 0.425 21 Q N 1.230 121.025 119.800 -0.008 0.000 2.033 21 Q HA -0.118 4.222 4.340 0.000 0.000 0.196 21 Q C 2.169 178.166 176.000 -0.005 0.000 0.970 21 Q CA 1.659 57.459 55.803 -0.004 0.000 0.828 21 Q CB -0.329 28.408 28.738 -0.003 0.000 0.895 21 Q HN 0.461 nan 8.270 nan 0.000 0.440 22 G N 0.567 109.364 108.800 -0.006 0.000 2.564 22 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 22 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 22 G C 0.519 175.415 174.900 -0.006 0.000 1.124 22 G CA 0.804 45.901 45.100 -0.006 0.000 0.764 22 G HN 0.423 nan 8.290 nan 0.000 0.550 23 D N -0.486 119.910 120.400 -0.006 0.000 2.174 23 D HA 0.157 4.797 4.640 0.000 0.000 0.215 23 D C 2.192 178.489 176.300 -0.005 0.000 1.021 23 D CA 3.385 57.381 54.000 -0.006 0.000 0.910 23 D CB -0.122 40.675 40.800 -0.006 0.000 1.142 23 D HN 0.770 nan 8.370 nan 0.000 0.473 24 L N -3.767 117.453 121.223 -0.004 0.000 1.405 24 L HA 0.210 4.550 4.340 0.000 0.000 0.498 24 L C 0.853 177.721 176.870 -0.003 0.000 0.777 24 L CA 1.058 55.896 54.840 -0.003 0.000 2.244 24 L CB -2.357 39.700 42.059 -0.003 0.000 1.198 24 L HN 0.320 nan 8.230 nan 0.000 0.497 25 Q N 0.482 120.280 119.800 -0.003 0.000 2.844 25 Q HA 0.615 4.955 4.340 0.000 0.000 0.235 25 Q C 2.017 178.014 176.000 -0.005 0.000 1.336 25 Q CA 0.970 56.771 55.803 -0.004 0.000 1.026 25 Q CB -0.860 27.875 28.738 -0.004 0.000 1.513 25 Q HN 2.403 nan 8.270 nan 0.000 0.577 26 T N -3.106 111.445 114.554 -0.005 0.000 8.709 26 T HA -0.259 4.091 4.350 0.000 0.000 0.337 26 T C 0.452 175.149 174.700 -0.005 0.000 1.937 26 T CA 2.074 64.171 62.100 -0.005 0.000 2.878 26 T CB -2.759 66.106 68.868 -0.005 0.000 2.537 26 T HN 2.084 nan 8.240 nan 0.000 1.198 27 V N -2.584 117.327 119.914 -0.005 0.000 3.040 27 V HA 0.828 4.949 4.120 0.000 0.000 0.312 27 V C 0.435 176.525 176.094 -0.006 0.000 1.115 27 V CA -0.451 61.846 62.300 -0.006 0.000 0.998 27 V CB 2.058 33.878 31.823 -0.005 0.000 1.042 27 V HN 0.136 nan 8.190 nan 0.000 0.433 28 D N 1.427 121.823 120.400 -0.007 0.000 2.652 28 D HA 0.185 4.826 4.640 0.000 0.000 0.247 28 D C 1.391 177.687 176.300 -0.007 0.000 1.232 28 D CA 0.050 54.045 54.000 -0.008 0.000 0.863 28 D CB -0.256 40.538 40.800 -0.010 0.000 1.023 28 D HN 0.498 nan 8.370 nan 0.000 0.474 29 I N -0.051 120.516 120.570 -0.005 0.000 2.908 29 I HA -0.216 3.954 4.170 0.000 0.000 0.271 29 I C 2.090 178.205 176.117 -0.003 0.000 1.275 29 I CA 0.822 62.120 61.300 -0.004 0.000 1.446 29 I CB -0.879 37.119 38.000 -0.003 0.000 1.092 29 I HN 0.144 nan 8.210 nan 0.000 0.482 30 S N 0.618 116.316 115.700 -0.004 0.000 2.395 30 S HA -0.026 4.444 4.470 0.000 0.000 0.225 30 S C 2.099 176.696 174.600 -0.005 0.000 1.027 30 S CA 1.160 59.358 58.200 -0.004 0.000 0.965 30 S CB -0.151 63.047 63.200 -0.004 0.000 0.812 30 S HN 0.502 nan 8.310 nan 0.000 0.482 31 G N 1.219 110.014 108.800 -0.007 0.000 2.404 31 G HA2 -0.105 3.856 3.960 0.000 0.000 0.214 31 G HA3 -0.105 3.856 3.960 0.000 0.000 0.214 31 G C 1.471 176.366 174.900 -0.009 0.000 1.189 31 G CA 1.056 46.150 45.100 -0.010 0.000 0.789 31 G HN 0.443 nan 8.290 nan 0.000 0.533 32 V N 1.616 121.525 119.914 -0.008 0.000 2.250 32 V HA -0.264 3.856 4.120 0.000 0.000 0.250 32 V C 3.090 179.183 176.094 -0.003 0.000 1.060 32 V CA 2.415 64.712 62.300 -0.005 0.000 1.030 32 V CB -1.099 30.722 31.823 -0.004 0.000 0.643 32 V HN 0.369 nan 8.190 nan 0.000 0.445 33 S N -0.156 115.543 115.700 -0.002 0.000 2.387 33 S HA -0.322 4.148 4.470 0.000 0.000 0.230 33 S C 1.964 176.564 174.600 0.000 0.000 1.035 33 S CA 2.053 60.252 58.200 -0.000 0.000 1.014 33 S CB -0.427 62.773 63.200 -0.000 0.000 0.836 33 S HN 0.785 nan 8.310 nan 0.000 0.466 34 Q N 0.115 119.914 119.800 -0.001 0.000 2.245 34 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 34 Q C 2.004 178.004 176.000 0.001 0.000 0.955 34 Q CA 0.819 56.621 55.803 -0.000 0.000 0.870 34 Q CB -0.292 28.444 28.738 -0.003 0.000 0.945 34 Q HN 0.529 nan 8.270 nan 0.000 0.461 35 I N 0.579 121.148 120.570 -0.003 0.000 2.277 35 I HA -0.229 3.942 4.170 0.000 0.000 0.243 35 I C 2.155 178.275 176.117 0.005 0.000 1.094 35 I CA 0.932 62.230 61.300 -0.002 0.000 1.393 35 I CB -0.191 37.804 38.000 -0.008 0.000 1.078 35 I HN 0.144 nan 8.210 nan 0.000 0.417 36 L N 1.091 122.316 121.223 0.004 0.000 2.042 36 L HA -0.273 4.067 4.340 0.000 0.000 0.210 36 L C 3.195 180.070 176.870 0.009 0.000 1.076 36 L CA 1.922 56.766 54.840 0.007 0.000 0.749 36 L CB -1.049 41.013 42.059 0.004 0.000 0.893 36 L HN 0.277 nan 8.230 nan 0.000 0.432 37 K N 0.346 120.751 120.400 0.009 0.000 2.032 37 K HA -0.164 4.156 4.320 0.000 0.000 0.209 37 K C 2.192 178.803 176.600 0.019 0.000 1.048 37 K CA 1.715 58.009 56.287 0.011 0.000 0.927 37 K CB -1.291 31.215 32.500 0.009 0.000 0.712 37 K HN 0.458 nan 8.250 nan 0.000 0.441 38 A N 0.925 123.757 122.820 0.021 0.000 1.858 38 A HA -0.001 4.319 4.320 0.000 0.000 0.216 38 A C 2.485 180.091 177.584 0.037 0.000 1.190 38 A CA 1.732 53.788 52.037 0.032 0.000 0.617 38 A CB -0.352 18.665 19.000 0.029 0.000 0.827 38 A HN 0.516 nan 8.150 nan 0.000 0.443 39 I N -0.172 120.415 120.570 0.027 0.000 2.394 39 I HA -0.210 3.960 4.170 0.000 0.000 0.251 39 I C 2.859 178.987 176.117 0.018 0.000 1.136 39 I CA 0.887 62.202 61.300 0.025 0.000 1.425 39 I CB -0.325 37.689 38.000 0.024 0.000 1.079 39 I HN 0.335 nan 8.210 nan 0.000 0.425 40 A N 0.155 122.984 122.820 0.015 0.000 1.972 40 A HA -0.227 4.093 4.320 0.000 0.000 0.219 40 A C 1.071 178.660 177.584 0.008 0.000 1.169 40 A CA 0.912 52.954 52.037 0.008 0.000 0.635 40 A CB -0.786 18.218 19.000 0.007 0.000 0.810 40 A HN 0.454 nan 8.150 nan 0.000 0.446 41 D N -0.635 119.777 120.400 0.019 0.000 2.531 41 D HA 0.326 4.966 4.640 0.000 0.000 0.239 41 D C 1.341 177.634 176.300 -0.011 0.000 1.144 41 D CA 0.972 54.985 54.000 0.022 0.000 0.869 41 D CB 0.632 41.471 40.800 0.065 0.000 1.160 41 D HN 0.379 nan 8.370 nan 0.000 0.484 42 E N 3.329 123.516 120.200 -0.021 0.000 2.110 42 E HA -0.264 4.086 4.350 0.000 0.000 0.193 42 E C 1.690 178.243 176.600 -0.079 0.000 0.988 42 E CA 1.460 57.835 56.400 -0.042 0.000 0.804 42 E CB -0.677 29.003 29.700 -0.033 0.000 0.745 42 E HN 0.586 nan 8.360 nan 0.000 0.458 43 N N -0.501 118.120 118.700 -0.133 0.000 2.459 43 N HA -0.017 4.723 4.740 0.000 0.000 0.181 43 N C 1.739 177.056 175.510 -0.322 0.000 1.046 43 N CA 0.620 53.510 53.050 -0.267 0.000 0.904 43 N CB 0.019 38.224 38.487 -0.471 0.000 0.964 43 N HN 0.409 nan 8.380 nan 0.000 0.444 44 R N -0.551 119.826 120.500 -0.205 0.000 2.237 44 R HA 0.258 4.599 4.340 0.000 0.000 0.195 44 R C 1.733 178.016 176.300 -0.029 0.000 0.956 44 R CA 0.503 56.545 56.100 -0.098 0.000 1.029 44 R CB 0.153 30.465 30.300 0.020 0.000 0.972 44 R HN 0.094 nan 8.270 nan 0.000 0.493 45 A N 1.763 124.569 122.820 -0.024 0.000 1.897 45 A HA -0.121 4.199 4.320 0.000 0.000 0.215 45 A C 1.820 179.431 177.584 0.044 0.000 1.181 45 A CA 1.053 53.096 52.037 0.011 0.000 0.620 45 A CB -0.118 18.878 19.000 -0.006 0.000 0.821 45 A HN 0.129 nan 8.150 nan 0.000 0.443 46 K N -0.279 120.126 120.400 0.008 0.000 2.044 46 K HA -0.155 4.165 4.320 0.000 0.000 0.210 46 K C 1.775 178.414 176.600 0.065 0.000 1.049 46 K CA 1.737 58.050 56.287 0.043 0.000 0.927 46 K CB -0.489 32.002 32.500 -0.014 0.000 0.713 46 K HN 0.519 nan 8.250 nan 0.000 0.443 47 I N 0.995 121.566 120.570 0.002 0.000 2.226 47 I HA -0.259 3.911 4.170 0.000 0.000 0.245 47 I C 2.272 178.409 176.117 0.033 0.000 1.100 47 I CA 1.323 62.624 61.300 0.002 0.000 1.374 47 I CB -0.390 37.589 38.000 -0.035 0.000 1.057 47 I HN 0.180 nan 8.210 nan 0.000 0.413 48 T N -0.481 114.105 114.554 0.052 0.000 2.777 48 T HA -0.225 4.125 4.350 0.000 0.000 0.266 48 T C 1.787 176.530 174.700 0.072 0.000 1.040 48 T CA 1.307 63.442 62.100 0.059 0.000 1.141 48 T CB -0.412 68.494 68.868 0.062 0.000 0.868 48 T HN 0.340 nan 8.240 nan 0.000 0.444 49 Y N 2.020 122.318 120.300 -0.004 0.000 2.293 49 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 49 Y C 2.436 178.338 175.900 0.003 0.000 1.137 49 Y CA 0.589 58.688 58.100 -0.002 0.000 1.202 49 Y CB -0.573 37.882 38.460 -0.008 0.000 0.990 49 Y HN 0.178 nan 8.280 nan 0.000 0.537 50 A N 0.108 122.914 122.820 -0.024 0.000 1.933 50 A HA -0.115 4.205 4.320 0.000 0.000 0.218 50 A C 2.089 179.602 177.584 -0.119 0.000 1.175 50 A CA 1.674 53.666 52.037 -0.076 0.000 0.628 50 A CB -0.959 18.052 19.000 0.018 0.000 0.814 50 A HN 0.522 nan 8.150 nan 0.000 0.444 51 L N -1.014 120.165 121.223 -0.073 0.000 2.554 51 L HA -0.059 4.281 4.340 0.000 0.000 0.226 51 L C 1.656 178.479 176.870 -0.078 0.000 1.137 51 L CA -0.006 54.810 54.840 -0.039 0.000 0.863 51 L CB -0.298 41.773 42.059 0.019 0.000 0.985 51 L HN 0.422 nan 8.230 nan 0.000 0.451 52 C N -0.266 118.932 119.300 -0.170 0.000 2.562 52 C HA -0.002 4.458 4.460 0.000 0.000 0.266 52 C C 2.465 177.315 174.990 -0.234 0.000 1.382 52 C CA 0.102 58.998 59.018 -0.203 0.000 1.742 52 C CB -0.440 27.140 27.740 -0.267 0.000 1.812 52 C HN 0.541 nan 8.230 nan 0.000 0.559 53 Q N 0.529 120.188 119.800 -0.236 0.000 2.324 53 Q HA 0.184 4.524 4.340 0.000 0.000 0.207 53 Q C -0.415 175.530 176.000 -0.091 0.000 0.928 53 Q CA 1.084 56.777 55.803 -0.183 0.000 0.890 53 Q CB 0.154 28.776 28.738 -0.194 0.000 1.001 53 Q HN 0.580 nan 8.270 nan 0.000 0.517 54 D N -0.768 119.593 120.400 -0.064 0.000 2.934 54 D HA 0.150 4.790 4.640 0.000 0.000 0.230 54 D C -0.064 176.230 176.300 -0.011 0.000 1.204 54 D CA -0.367 53.617 54.000 -0.028 0.000 0.873 54 D CB 1.867 42.660 40.800 -0.013 0.000 1.645 54 D HN -0.142 nan 8.370 nan 0.000 0.502 55 E N 0.341 120.541 120.200 -0.000 0.000 2.204 55 E HA -0.086 4.264 4.350 0.000 0.000 0.194 55 E C -0.470 176.152 176.600 0.037 0.000 0.989 55 E CA 0.978 57.387 56.400 0.015 0.000 0.824 55 E CB 0.399 30.107 29.700 0.013 0.000 0.756 55 E HN 0.417 nan 8.360 nan 0.000 0.477 56 E N -0.240 119.982 120.200 0.036 0.000 2.272 56 E HA 0.497 4.847 4.350 0.000 0.000 0.269 56 E C -1.235 175.401 176.600 0.060 0.000 0.877 56 E CA -0.318 56.116 56.400 0.057 0.000 0.755 56 E CB 2.387 32.111 29.700 0.039 0.000 1.192 56 E HN -0.027 nan 8.360 nan 0.000 0.422 57 L N 1.532 122.815 121.223 0.100 0.000 2.409 57 L HA 0.621 4.961 4.340 0.000 0.000 0.262 57 L C -0.287 176.681 176.870 0.164 0.000 0.992 57 L CA -1.241 53.659 54.840 0.100 0.000 0.817 57 L CB 1.554 43.664 42.059 0.085 0.000 1.350 57 L HN 0.757 nan 8.230 nan 0.000 0.411 58 C N -0.478 118.898 119.300 0.125 0.000 2.345 58 C HA 0.457 4.918 4.460 0.000 0.000 0.369 58 C C 1.809 176.905 174.990 0.176 0.000 1.273 58 C CA -0.497 58.619 59.018 0.164 0.000 2.310 58 C CB 1.233 29.017 27.740 0.074 0.000 2.219 58 C HN 0.751 nan 8.230 nan 0.000 0.587 59 V N 0.945 120.975 119.914 0.194 0.000 2.343 59 V HA -0.174 3.947 4.120 0.000 0.000 0.247 59 V C 2.400 178.529 176.094 0.059 0.000 1.051 59 V CA 2.823 65.190 62.300 0.112 0.000 1.036 59 V CB -0.898 30.994 31.823 0.115 0.000 0.654 59 V HN 1.114 nan 8.190 nan 0.000 0.451 60 C N 0.111 119.442 119.300 0.052 0.000 2.413 60 C HA -0.142 4.319 4.460 0.000 0.000 0.276 60 C C 2.358 177.367 174.990 0.031 0.000 1.248 60 C CA 0.956 59.994 59.018 0.033 0.000 1.742 60 C CB -1.478 26.277 27.740 0.024 0.000 2.017 60 C HN 0.635 nan 8.230 nan 0.000 0.481 61 D N 0.955 121.378 120.400 0.038 0.000 2.127 61 D HA -0.129 4.512 4.640 0.000 0.000 0.190 61 D C 1.846 178.164 176.300 0.030 0.000 1.000 61 D CA 1.408 55.429 54.000 0.035 0.000 0.839 61 D CB -0.402 40.425 40.800 0.045 0.000 0.955 61 D HN 0.380 nan 8.370 nan 0.000 0.446 62 I N 0.950 121.539 120.570 0.031 0.000 2.202 62 I HA -0.208 3.962 4.170 0.000 0.000 0.242 62 I C 2.387 178.512 176.117 0.013 0.000 1.091 62 I CA 1.091 62.400 61.300 0.015 0.000 1.368 62 I CB -0.387 37.609 38.000 -0.007 0.000 1.058 62 I HN -0.068 nan 8.210 nan 0.000 0.410 63 A N 0.289 123.121 122.820 0.020 0.000 1.865 63 A HA -0.281 4.039 4.320 0.000 0.000 0.217 63 A C 2.226 179.822 177.584 0.021 0.000 1.191 63 A CA 2.263 54.315 52.037 0.025 0.000 0.623 63 A CB -0.941 18.076 19.000 0.028 0.000 0.826 63 A HN 0.462 nan 8.150 nan 0.000 0.444 64 N N 0.124 118.836 118.700 0.020 0.000 2.069 64 N HA -0.138 4.602 4.740 0.000 0.000 0.191 64 N C 1.564 177.084 175.510 0.017 0.000 1.031 64 N CA 1.884 54.945 53.050 0.018 0.000 0.852 64 N CB -0.460 38.038 38.487 0.018 0.000 1.018 64 N HN 0.512 nan 8.380 nan 0.000 0.423 65 I N 0.017 120.598 120.570 0.018 0.000 2.163 65 I HA -0.262 3.908 4.170 0.000 0.000 0.243 65 I C 1.871 177.997 176.117 0.014 0.000 1.085 65 I CA 0.720 62.031 61.300 0.019 0.000 1.347 65 I CB -0.126 37.888 38.000 0.023 0.000 1.044 65 I HN 0.115 nan 8.210 nan 0.000 0.408 66 L N 0.394 121.623 121.223 0.009 0.000 2.217 66 L HA 0.047 4.387 4.340 0.000 0.000 0.211 66 L C 1.570 178.444 176.870 0.006 0.000 1.107 66 L CA 1.509 56.348 54.840 -0.001 0.000 0.783 66 L CB -1.042 41.010 42.059 -0.013 0.000 0.919 66 L HN 0.440 nan 8.230 nan 0.000 0.442 67 G N -0.349 108.459 108.800 0.013 0.000 2.212 67 G HA2 -0.122 3.838 3.960 0.000 0.000 0.255 67 G HA3 -0.122 3.838 3.960 0.000 0.000 0.255 67 G C 0.076 174.988 174.900 0.020 0.000 1.062 67 G CA 0.342 45.451 45.100 0.014 0.000 0.815 67 G HN 0.605 nan 8.290 nan 0.000 0.497 68 V N -3.666 116.264 119.914 0.027 0.000 3.160 68 V HA 0.954 5.074 4.120 0.000 0.000 0.310 68 V C 0.607 176.725 176.094 0.039 0.000 1.181 68 V CA -0.141 62.182 62.300 0.039 0.000 1.047 68 V CB 1.505 33.364 31.823 0.060 0.000 1.068 68 V HN 1.230 nan 8.190 nan 0.000 0.441 69 T N -0.491 114.089 114.554 0.044 0.000 2.926 69 T HA 0.352 4.702 4.350 0.000 0.000 0.307 69 T C 1.323 176.045 174.700 0.036 0.000 1.059 69 T CA 0.149 62.270 62.100 0.035 0.000 1.122 69 T CB 0.204 69.092 68.868 0.033 0.000 0.972 69 T HN 0.685 nan 8.240 nan 0.000 0.545 70 I N 0.869 121.454 120.570 0.024 0.000 2.597 70 I HA -0.245 3.925 4.170 0.000 0.000 0.262 70 I C 2.570 178.694 176.117 0.011 0.000 1.194 70 I CA 1.438 62.749 61.300 0.019 0.000 1.437 70 I CB -0.784 37.223 38.000 0.011 0.000 1.096 70 I HN 0.860 nan 8.210 nan 0.000 0.451 71 A N 0.723 123.551 122.820 0.013 0.000 1.887 71 A HA -0.103 4.217 4.320 0.000 0.000 0.212 71 A C 1.983 179.585 177.584 0.030 0.000 1.198 71 A CA 1.243 53.278 52.037 -0.003 0.000 0.628 71 A CB -0.630 18.371 19.000 0.003 0.000 0.847 71 A HN 0.342 nan 8.150 nan 0.000 0.449 72 N N 0.660 119.405 118.700 0.075 0.000 2.002 72 N HA -0.111 4.629 4.740 0.000 0.000 0.199 72 N C 1.130 176.748 175.510 0.179 0.000 1.067 72 N CA 1.647 54.775 53.050 0.131 0.000 0.870 72 N CB -0.413 38.174 38.487 0.166 0.000 1.073 72 N HN 0.384 nan 8.380 nan 0.000 0.432 73 A N -0.531 122.395 122.820 0.177 0.000 3.377 73 A HA 0.039 4.359 4.320 0.000 0.000 0.273 73 A C 0.759 178.366 177.584 0.040 0.000 2.138 73 A CA 0.942 53.044 52.037 0.108 0.000 1.508 73 A CB -0.610 18.424 19.000 0.057 0.000 0.806 73 A HN 0.338 nan 8.150 nan 0.000 0.576 74 S N -1.888 113.831 115.700 0.031 0.000 2.323 74 S HA 0.045 4.515 4.470 0.000 0.000 0.233 74 S C 1.463 176.045 174.600 -0.030 0.000 0.898 74 S CA -0.044 58.139 58.200 -0.027 0.000 1.321 74 S CB -0.350 62.816 63.200 -0.057 0.000 0.921 74 S HN 0.793 nan 8.310 nan 0.000 0.398 75 H N 1.619 120.662 119.070 -0.045 0.000 2.270 75 H HA -0.009 4.547 4.556 0.000 0.000 0.299 75 H C 1.861 177.129 175.328 -0.100 0.000 1.077 75 H CA 2.334 58.321 56.048 -0.102 0.000 1.294 75 H CB -0.629 29.005 29.762 -0.214 0.000 1.371 75 H HN 0.522 nan 8.280 nan 0.000 0.491 76 H N 0.059 119.212 119.070 0.139 0.000 2.289 76 H HA -0.131 4.425 4.556 0.000 0.000 0.296 76 H C 2.660 177.992 175.328 0.007 0.000 1.091 76 H CA 1.444 57.523 56.048 0.051 0.000 1.274 76 H CB -0.223 29.551 29.762 0.021 0.000 1.364 76 H HN 0.143 nan 8.280 nan 0.000 0.490 77 L N -0.254 121.005 121.223 0.060 0.000 2.079 77 L HA -0.278 4.062 4.340 0.000 0.000 0.210 77 L C 3.087 179.989 176.870 0.054 0.000 1.081 77 L CA 1.720 56.502 54.840 -0.098 0.000 0.752 77 L CB -0.501 41.301 42.059 -0.428 0.000 0.896 77 L HN 0.367 nan 8.230 nan 0.000 0.433 78 R N -0.296 120.267 120.500 0.105 0.000 2.062 78 R HA -0.102 4.239 4.340 0.000 0.000 0.229 78 R C 2.179 178.603 176.300 0.206 0.000 1.128 78 R CA 1.857 58.068 56.100 0.185 0.000 0.960 78 R CB -2.027 28.352 30.300 0.133 0.000 0.855 78 R HN 0.379 nan 8.270 nan 0.000 0.432 79 T N 1.721 116.366 114.554 0.152 0.000 2.699 79 T HA -0.115 4.235 4.350 0.000 0.000 0.268 79 T C 2.098 176.863 174.700 0.109 0.000 1.036 79 T CA 1.573 63.744 62.100 0.118 0.000 1.147 79 T CB -0.308 68.615 68.868 0.092 0.000 0.862 79 T HN 0.327 nan 8.240 nan 0.000 0.446 80 L N -0.586 120.709 121.223 0.120 0.000 2.093 80 L HA -0.060 4.281 4.340 0.000 0.000 0.208 80 L C 2.370 179.305 176.870 0.108 0.000 1.085 80 L CA 1.408 56.306 54.840 0.097 0.000 0.755 80 L CB -0.496 41.614 42.059 0.084 0.000 0.904 80 L HN 0.301 nan 8.230 nan 0.000 0.435 81 Y N 0.345 120.671 120.300 0.043 0.000 2.286 81 Y HA -0.149 4.401 4.550 0.000 0.000 0.293 81 Y C 2.574 178.484 175.900 0.017 0.000 1.124 81 Y CA 1.220 59.344 58.100 0.041 0.000 1.178 81 Y CB 0.034 38.556 38.460 0.104 0.000 1.010 81 Y HN -0.108 nan 8.280 nan 0.000 0.536 82 K N 0.062 120.499 120.400 0.061 0.000 2.286 82 K HA -0.179 4.141 4.320 0.000 0.000 0.203 82 K C 1.025 177.563 176.600 -0.104 0.000 1.045 82 K CA 1.330 57.600 56.287 -0.029 0.000 0.935 82 K CB 0.042 32.576 32.500 0.057 0.000 0.737 82 K HN 0.467 nan 8.250 nan 0.000 0.460 83 Q N -1.525 118.224 119.800 -0.085 0.000 2.247 83 Q HA 0.126 4.466 4.340 0.000 0.000 0.211 83 Q C 0.948 176.886 176.000 -0.103 0.000 0.861 83 Q CA 0.625 56.386 55.803 -0.071 0.000 0.949 83 Q CB 1.194 29.919 28.738 -0.022 0.000 1.115 83 Q HN 0.460 nan 8.270 nan 0.000 0.507 84 G N 0.383 109.075 108.800 -0.179 0.000 2.179 84 G HA2 -0.323 3.638 3.960 0.000 0.000 0.260 84 G HA3 -0.323 3.638 3.960 0.000 0.000 0.260 84 G C 1.046 175.901 174.900 -0.076 0.000 0.977 84 G CA 0.568 45.564 45.100 -0.173 0.000 0.641 84 G HN 0.270 nan 8.290 nan 0.000 0.533 85 V N 0.007 119.902 119.914 -0.031 0.000 2.392 85 V HA 0.049 4.169 4.120 0.000 0.000 0.249 85 V C 1.746 177.867 176.094 0.045 0.000 1.059 85 V CA 2.103 64.409 62.300 0.012 0.000 1.051 85 V CB -0.487 31.351 31.823 0.025 0.000 0.658 85 V HN 1.389 nan 8.190 nan 0.000 0.455 86 V N -2.013 117.954 119.914 0.087 0.000 2.823 86 V HA 0.726 4.846 4.120 0.000 0.000 0.312 86 V C -0.753 175.487 176.094 0.245 0.000 1.072 86 V CA -0.967 61.440 62.300 0.179 0.000 0.937 86 V CB 2.060 34.022 31.823 0.231 0.000 1.013 86 V HN 0.209 nan 8.190 nan 0.000 0.430 87 N N 1.615 120.451 118.700 0.226 0.000 2.432 87 N HA 0.747 5.487 4.740 0.000 0.000 0.292 87 N C -0.815 174.810 175.510 0.191 0.000 1.193 87 N CA -0.654 52.513 53.050 0.196 0.000 0.878 87 N CB 1.954 40.469 38.487 0.046 0.000 1.252 87 N HN 0.813 nan 8.380 nan 0.000 0.520 96 L N 1.718 122.800 121.223 -0.234 0.000 2.282 96 L HA 0.900 5.240 4.340 0.000 0.000 0.288 96 L C -0.385 176.373 176.870 -0.186 0.000 1.033 96 L CA -0.797 53.963 54.840 -0.132 0.000 0.807 96 L CB -0.149 41.886 42.059 -0.040 0.000 1.209 96 L HN 0.613 nan 8.230 nan 0.000 0.423 97 Y N 2.328 122.681 120.300 0.088 0.000 2.301 97 Y HA 0.651 5.201 4.550 0.000 0.000 0.325 97 Y C 1.021 176.968 175.900 0.078 0.000 1.203 97 Y CA 0.377 58.544 58.100 0.112 0.000 1.255 97 Y CB 1.786 40.310 38.460 0.107 0.000 1.232 97 Y HN 0.902 nan 8.280 nan 0.000 0.501 98 S N 1.302 117.162 115.700 0.266 0.000 2.565 98 S HA 0.482 4.952 4.470 0.000 0.000 0.269 98 S C -1.545 173.136 174.600 0.136 0.000 1.153 98 S CA -1.086 57.204 58.200 0.149 0.000 0.835 98 S CB 1.122 64.379 63.200 0.096 0.000 1.122 98 S HN 0.374 nan 8.310 nan 0.000 0.462 99 L N 2.260 123.531 121.223 0.081 0.000 2.543 99 L HA 0.297 4.637 4.340 0.000 0.000 0.285 99 L C 1.880 178.782 176.870 0.054 0.000 1.236 99 L CA 1.137 56.013 54.840 0.060 0.000 0.871 99 L CB -0.134 41.944 42.059 0.031 0.000 1.121 99 L HN 1.153 nan 8.230 nan 0.000 0.501 100 G N 2.015 110.840 108.800 0.043 0.000 2.470 100 G HA2 0.282 4.242 3.960 0.000 0.000 0.220 100 G HA3 0.282 4.242 3.960 0.000 0.000 0.220 100 G C 0.630 175.530 174.900 0.000 0.000 1.121 100 G CA 0.821 45.929 45.100 0.013 0.000 0.766 100 G HN 1.063 nan 8.290 nan 0.000 0.553 101 G N -1.789 107.015 108.800 0.007 0.000 2.315 101 G HA2 0.283 4.243 3.960 0.000 0.000 0.294 101 G HA3 0.283 4.243 3.960 0.000 0.000 0.294 101 G C 0.063 174.966 174.900 0.005 0.000 1.300 101 G CA -0.055 45.047 45.100 0.002 0.000 0.843 101 G HN -0.127 nan 8.290 nan 0.000 0.527 102 E N -0.238 119.964 120.200 0.003 0.000 2.150 102 E HA -0.072 4.278 4.350 0.000 0.000 0.193 102 E C 2.818 179.421 176.600 0.005 0.000 0.985 102 E CA 1.384 57.786 56.400 0.004 0.000 0.814 102 E CB -0.337 29.364 29.700 0.002 0.000 0.752 102 E HN 0.659 nan 8.360 nan 0.000 0.466 103 A N 1.638 124.460 122.820 0.003 0.000 1.958 103 A HA -0.225 4.095 4.320 0.000 0.000 0.221 103 A C 2.112 179.701 177.584 0.008 0.000 1.178 103 A CA 1.435 53.474 52.037 0.004 0.000 0.642 103 A CB -0.498 18.502 19.000 -0.001 0.000 0.816 103 A HN 0.161 nan 8.150 nan 0.000 0.453 104 I N -0.858 119.718 120.570 0.010 0.000 2.286 104 I HA -0.143 4.027 4.170 0.000 0.000 0.245 104 I C 2.481 178.612 176.117 0.024 0.000 1.104 104 I CA 1.562 62.872 61.300 0.017 0.000 1.397 104 I CB -1.361 36.650 38.000 0.019 0.000 1.072 104 I HN 0.452 nan 8.210 nan 0.000 0.417 105 R N 0.609 121.120 120.500 0.018 0.000 2.083 105 R HA -0.207 4.133 4.340 0.000 0.000 0.237 105 R C 2.350 178.666 176.300 0.027 0.000 1.137 105 R CA 1.508 57.620 56.100 0.019 0.000 0.951 105 R CB 0.006 30.310 30.300 0.007 0.000 0.851 105 R HN 0.298 nan 8.270 nan 0.000 0.434 106 Q N 0.675 120.488 119.800 0.020 0.000 2.030 106 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 106 Q C 2.246 178.261 176.000 0.025 0.000 0.986 106 Q CA 1.767 57.582 55.803 0.020 0.000 0.843 106 Q CB -0.457 28.288 28.738 0.013 0.000 0.904 106 Q HN 0.444 nan 8.270 nan 0.000 0.420 107 I N 0.174 120.757 120.570 0.022 0.000 2.113 107 I HA -0.376 3.795 4.170 0.000 0.000 0.242 107 I C 2.394 178.531 176.117 0.032 0.000 1.064 107 I CA 1.487 62.801 61.300 0.023 0.000 1.320 107 I CB -0.303 37.708 38.000 0.019 0.000 1.028 107 I HN 0.234 nan 8.210 nan 0.000 0.406 108 M N -0.093 119.535 119.600 0.047 0.000 2.065 108 M HA -0.245 4.235 4.480 0.000 0.000 0.259 108 M C 2.156 178.505 176.300 0.082 0.000 1.069 108 M CA 2.068 57.413 55.300 0.075 0.000 1.110 108 M CB -0.331 32.332 32.600 0.105 0.000 1.328 108 M HN 0.081 nan 8.290 nan 0.000 0.405 109 M N -0.290 119.355 119.600 0.075 0.000 2.159 109 M HA -0.108 4.372 4.480 0.000 0.000 0.263 109 M C 1.942 178.267 176.300 0.042 0.000 1.063 109 M CA 1.280 56.620 55.300 0.068 0.000 1.110 109 M CB -1.453 31.180 32.600 0.054 0.000 1.374 109 M HN 0.212 nan 8.290 nan 0.000 0.411 110 I N 0.252 120.841 120.570 0.031 0.000 2.252 110 I HA -0.143 4.027 4.170 0.000 0.000 0.245 110 I C 2.530 178.657 176.117 0.015 0.000 1.102 110 I CA 1.302 62.614 61.300 0.020 0.000 1.385 110 I CB -1.947 36.062 38.000 0.015 0.000 1.064 110 I HN 0.179 nan 8.210 nan 0.000 0.414 111 A N 0.434 123.264 122.820 0.017 0.000 1.972 111 A HA -0.115 4.205 4.320 0.000 0.000 0.219 111 A C 2.377 179.960 177.584 -0.002 0.000 1.169 111 A CA 1.228 53.269 52.037 0.007 0.000 0.635 111 A CB -0.773 18.232 19.000 0.008 0.000 0.810 111 A HN 0.417 nan 8.150 nan 0.000 0.446 112 L N -1.247 119.977 121.223 0.002 0.000 2.179 112 L HA -0.048 4.292 4.340 0.000 0.000 0.208 112 L C 2.917 179.782 176.870 -0.008 0.000 1.096 112 L CA 0.853 55.683 54.840 -0.016 0.000 0.779 112 L CB -0.316 41.735 42.059 -0.013 0.000 0.922 112 L HN 0.410 nan 8.230 nan 0.000 0.443 113 A N -0.888 121.935 122.820 0.004 0.000 1.861 113 A HA -0.125 4.195 4.320 0.000 0.000 0.212 113 A C 2.461 180.045 177.584 0.000 0.000 1.199 113 A CA 1.374 53.414 52.037 0.005 0.000 0.613 113 A CB -1.297 17.710 19.000 0.012 0.000 0.846 113 A HN 0.464 nan 8.150 nan 0.000 0.446 114 H N -1.170 117.900 119.070 0.001 0.000 2.357 114 H HA -0.143 4.413 4.556 0.000 0.000 0.296 114 H C 2.321 177.646 175.328 -0.006 0.000 1.108 114 H CA 3.909 59.956 56.048 -0.002 0.000 1.273 114 H CB -1.113 28.649 29.762 -0.000 0.000 1.367 114 H HN 0.796 nan 8.280 nan 0.000 0.498 115 K N 0.526 120.920 120.400 -0.010 0.000 1.965 115 K HA 0.169 4.489 4.320 0.000 0.000 0.220 115 K C 2.071 178.661 176.600 -0.016 0.000 1.046 115 K CA 2.010 58.288 56.287 -0.016 0.000 0.974 115 K CB -1.480 31.006 32.500 -0.024 0.000 0.738 115 K HN 1.279 nan 8.250 nan 0.000 0.444 116 K N 2.346 122.734 120.400 -0.019 0.000 2.250 116 K HA 0.314 4.634 4.320 0.000 0.000 0.277 116 K C 0.151 176.745 176.600 -0.010 0.000 1.091 116 K CA 0.730 57.007 56.287 -0.017 0.000 1.046 116 K CB -1.215 31.273 32.500 -0.019 0.000 0.982 116 K HN 0.814 nan 8.250 nan 0.000 0.429 117 E N 0.000 120.195 120.200 -0.009 0.000 2.725 117 E HA 0.000 4.350 4.350 0.000 0.000 0.291 117 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 117 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440