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 3qd6_1_T DATA FIRST_RESID 26 DATA SEQUENCE cREKQYLINS QccSLcQPGQ KLVSDcTEFT ETEcLPcGES EFLDTWNRET DATA SEQUENCE HcHQHKYcDP NLGLRVQQKG TSETDTIcTc EEGWHcTSEA cEScVLHRSc DATA SEQUENCE XXXXXXKQIA TGVSDTIcEP 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 26 c HA 0.000 nan 4.570 nan 0.000 0.325 26 c C 0.000 174.079 174.090 -0.018 0.000 1.270 26 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 26 c CB 0.000 42.482 42.510 -0.047 0.000 2.134 27 R N 1.105 121.586 120.500 -0.032 0.000 2.674 27 R HA 0.525 4.865 4.340 0.000 0.000 0.266 27 R C -0.331 175.942 176.300 -0.045 0.000 1.016 27 R CA -0.439 55.638 56.100 -0.038 0.000 1.062 27 R CB 0.414 30.684 30.300 -0.050 0.000 1.142 27 R HN 0.614 nan 8.270 nan 0.000 0.517 28 E N 1.569 121.734 120.200 -0.059 0.000 2.609 28 E HA -0.240 4.111 4.350 0.000 0.000 0.278 28 E C -0.247 176.280 176.600 -0.121 0.000 1.115 28 E CA 0.875 57.223 56.400 -0.086 0.000 1.039 28 E CB 0.151 29.771 29.700 -0.134 0.000 1.049 28 E HN 0.413 nan 8.360 nan 0.000 0.466 29 K N -0.097 120.215 120.400 -0.146 0.000 2.960 29 K HA -0.297 4.023 4.320 0.000 0.000 0.259 29 K C -0.148 176.453 176.600 0.002 0.000 1.025 29 K CA 1.005 57.210 56.287 -0.137 0.000 0.756 29 K CB -0.910 31.323 32.500 -0.446 0.000 1.221 29 K HN 0.534 nan 8.250 nan 0.000 0.483 30 Q N -0.019 119.802 119.800 0.035 0.000 2.403 30 Q HA 0.342 4.682 4.340 0.000 0.000 0.267 30 Q C -1.832 174.212 176.000 0.072 0.000 0.991 30 Q CA -0.994 54.813 55.803 0.008 0.000 0.906 30 Q CB 1.476 30.178 28.738 -0.059 0.000 1.422 30 Q HN 0.237 nan 8.270 nan 0.000 0.400 31 Y N 2.493 122.799 120.300 0.010 0.000 2.462 31 Y HA 0.611 5.161 4.550 0.000 0.000 0.346 31 Y C -0.590 175.311 175.900 0.003 0.000 0.976 31 Y CA -1.576 56.529 58.100 0.008 0.000 1.044 31 Y CB 0.910 39.380 38.460 0.017 0.000 1.230 31 Y HN 0.434 nan 8.280 nan 0.000 0.455 32 L N 3.842 125.129 121.223 0.106 0.000 2.485 32 L HA 0.518 4.858 4.340 0.000 0.000 0.275 32 L C -0.800 176.118 176.870 0.080 0.000 1.207 32 L CA -0.118 54.742 54.840 0.035 0.000 0.855 32 L CB 0.491 42.580 42.059 0.051 0.000 1.114 32 L HN 0.895 nan 8.230 nan 0.000 0.485 33 I N 3.622 124.190 120.570 -0.004 0.000 2.690 33 I HA 0.388 4.558 4.170 0.000 0.000 0.286 33 I C 0.100 176.220 176.117 0.005 0.000 1.313 33 I CA 0.063 61.383 61.300 0.033 0.000 1.070 33 I CB 0.885 38.892 38.000 0.011 0.000 1.323 33 I HN 0.892 nan 8.210 nan 0.000 0.432 34 N N 3.446 122.161 118.700 0.024 0.000 1.127 34 N HA -0.281 4.459 4.740 0.000 0.000 0.124 34 N C 0.571 176.080 175.510 -0.002 0.000 0.690 34 N CA 2.017 55.075 53.050 0.013 0.000 0.874 34 N CB -0.854 37.643 38.487 0.016 0.000 1.192 34 N HN 0.720 nan 8.380 nan 0.000 0.573 35 S N 1.441 117.138 115.700 -0.006 0.000 2.803 35 S HA 0.166 4.636 4.470 0.000 0.000 0.228 35 S C 0.629 175.209 174.600 -0.032 0.000 0.953 35 S CA 0.381 58.573 58.200 -0.014 0.000 0.983 35 S CB 0.384 63.580 63.200 -0.007 0.000 0.784 35 S HN 0.355 nan 8.310 nan 0.000 0.498 36 Q N -1.137 118.638 119.800 -0.043 0.000 2.814 36 Q HA 0.498 4.838 4.340 0.000 0.000 0.322 36 Q C -1.894 174.049 176.000 -0.095 0.000 0.861 36 Q CA -0.709 55.052 55.803 -0.070 0.000 0.773 36 Q CB 1.716 30.407 28.738 -0.078 0.000 1.423 36 Q HN 0.284 nan 8.270 nan 0.000 0.495 37 c N 1.027 119.551 118.600 -0.126 0.000 2.397 37 c HA 0.716 5.286 4.570 0.000 0.000 0.325 37 c C -0.409 173.542 174.090 -0.231 0.000 1.201 37 c CA -0.604 55.621 56.329 -0.174 0.000 1.377 37 c CB -0.004 42.432 42.510 -0.124 0.000 2.038 37 c HN 0.752 nan 8.230 nan 0.000 0.457 38 c N 1.922 120.276 118.600 -0.409 0.000 2.345 38 c HA 0.683 5.254 4.570 0.000 0.000 0.370 38 c C 0.699 174.588 174.090 -0.336 0.000 1.209 38 c CA -0.361 55.726 56.329 -0.404 0.000 2.133 38 c CB 1.353 43.545 42.510 -0.529 0.000 2.293 38 c HN 0.923 nan 8.230 nan 0.000 0.544 39 S N 0.841 116.451 115.700 -0.148 0.000 2.576 39 S HA 0.339 4.809 4.470 0.000 0.000 0.276 39 S C -0.492 174.179 174.600 0.119 0.000 1.339 39 S CA -0.346 57.851 58.200 -0.005 0.000 1.039 39 S CB 0.394 63.619 63.200 0.042 0.000 0.902 39 S HN 0.524 nan 8.310 nan 0.000 0.516 40 L N 3.475 124.835 121.223 0.229 0.000 2.272 40 L HA 0.363 4.703 4.340 0.000 0.000 0.284 40 L C -0.441 176.636 176.870 0.344 0.000 1.045 40 L CA -0.337 54.722 54.840 0.366 0.000 0.842 40 L CB -0.312 41.964 42.059 0.362 0.000 1.224 40 L HN 0.798 nan 8.230 nan 0.000 0.430 41 c N 4.016 122.744 118.600 0.214 0.000 2.067 41 c HA -0.061 4.509 4.570 0.000 0.000 0.397 41 c C 0.987 175.063 174.090 -0.023 0.000 1.545 41 c CA -0.061 56.313 56.329 0.076 0.000 1.460 41 c CB -1.317 41.197 42.510 0.006 0.000 2.591 41 c HN 0.850 nan 8.230 nan 0.000 0.585 42 Q N 4.864 124.512 119.800 -0.254 0.000 2.396 42 Q HA 0.374 4.714 4.340 0.000 0.000 0.221 42 Q C -2.505 173.106 176.000 -0.647 0.000 1.025 42 Q CA -1.458 53.810 55.803 -0.891 0.000 0.946 42 Q CB -0.217 27.843 28.738 -1.130 0.000 1.224 42 Q HN 0.427 nan 8.270 nan 0.000 0.539 43 P HA -0.121 nan 4.420 nan 0.000 0.264 43 P C 0.513 177.657 177.300 -0.261 0.000 1.173 43 P CA 1.962 64.817 63.100 -0.408 0.000 0.761 43 P CB 0.123 31.610 31.700 -0.356 0.000 0.794 44 G N 0.630 109.331 108.800 -0.164 0.000 2.189 44 G HA2 -0.235 3.725 3.960 0.000 0.000 0.267 44 G HA3 -0.235 3.725 3.960 0.000 0.000 0.267 44 G C -0.032 174.792 174.900 -0.126 0.000 0.975 44 G CA -0.093 44.941 45.100 -0.109 0.000 0.644 44 G HN 0.560 nan 8.290 nan 0.000 0.537 45 Q N 0.385 120.088 119.800 -0.162 0.000 2.293 45 Q HA 0.454 4.794 4.340 0.000 0.000 0.261 45 Q C 0.190 176.110 176.000 -0.133 0.000 0.960 45 Q CA -0.421 55.303 55.803 -0.133 0.000 0.882 45 Q CB 1.622 30.282 28.738 -0.131 0.000 1.275 45 Q HN 0.743 nan 8.270 nan 0.000 0.445 46 K N 1.097 121.427 120.400 -0.117 0.000 2.213 46 K HA 0.442 4.762 4.320 0.000 0.000 0.270 46 K C -0.182 176.356 176.600 -0.103 0.000 1.002 46 K CA -0.970 55.239 56.287 -0.130 0.000 0.868 46 K CB 1.236 33.651 32.500 -0.142 0.000 1.093 46 K HN 0.295 nan 8.250 nan 0.000 0.454 47 L N 3.990 125.152 121.223 -0.101 0.000 2.499 47 L HA 0.002 4.342 4.340 0.000 0.000 0.273 47 L C -0.001 176.824 176.870 -0.076 0.000 1.195 47 L CA 0.652 55.453 54.840 -0.064 0.000 0.882 47 L CB 1.095 43.112 42.059 -0.070 0.000 1.133 47 L HN 0.789 nan 8.230 nan 0.000 0.483 48 V N 1.842 121.732 119.914 -0.040 0.000 3.261 48 V HA 0.194 4.314 4.120 0.000 0.000 0.212 48 V C 0.583 176.671 176.094 -0.010 0.000 1.381 48 V CA 0.506 62.780 62.300 -0.043 0.000 1.322 48 V CB 0.592 32.388 31.823 -0.045 0.000 1.188 48 V HN 0.754 nan 8.190 nan 0.000 0.520 49 S N 2.659 118.366 115.700 0.010 0.000 2.592 49 S HA 0.295 4.765 4.470 0.000 0.000 0.305 49 S C -0.690 173.944 174.600 0.056 0.000 1.118 49 S CA -0.620 57.596 58.200 0.026 0.000 1.075 49 S CB -0.183 63.030 63.200 0.021 0.000 1.107 49 S HN 0.720 nan 8.310 nan 0.000 0.503 50 D N 1.134 121.577 120.400 0.073 0.000 2.412 50 D HA 0.147 4.787 4.640 0.000 0.000 0.257 50 D C 1.004 177.344 176.300 0.067 0.000 1.217 50 D CA -0.646 53.425 54.000 0.119 0.000 0.897 50 D CB -0.233 40.643 40.800 0.126 0.000 1.132 50 D HN 0.493 nan 8.370 nan 0.000 0.493 51 c N 3.408 122.033 118.600 0.042 0.000 2.608 51 c HA 0.388 4.958 4.570 0.000 0.000 0.407 51 c C 0.961 175.056 174.090 0.007 0.000 1.322 51 c CA 0.023 56.358 56.329 0.009 0.000 1.778 51 c CB -0.359 42.133 42.510 -0.031 0.000 2.654 51 c HN 0.821 nan 8.230 nan 0.000 0.622 52 T N 0.717 115.285 114.554 0.024 0.000 2.889 52 T HA 0.300 4.650 4.350 0.000 0.000 0.278 52 T C 0.923 175.645 174.700 0.036 0.000 0.995 52 T CA 0.463 62.587 62.100 0.040 0.000 0.966 52 T CB 1.037 69.945 68.868 0.068 0.000 1.237 52 T HN 0.938 nan 8.240 nan 0.000 0.591 53 E N -0.199 120.041 120.200 0.067 0.000 2.068 53 E HA -0.184 4.166 4.350 0.000 0.000 0.207 53 E C 0.483 177.037 176.600 -0.077 0.000 1.032 53 E CA 1.790 58.201 56.400 0.018 0.000 0.839 53 E CB -0.249 29.543 29.700 0.155 0.000 0.758 53 E HN 0.680 nan 8.360 nan 0.000 0.457 54 F N 0.191 120.134 119.950 -0.012 0.000 2.730 54 F HA 0.298 4.825 4.527 0.000 0.000 0.295 54 F C -0.467 175.327 175.800 -0.009 0.000 1.143 54 F CA 0.106 58.100 58.000 -0.010 0.000 1.367 54 F CB 1.108 40.103 39.000 -0.007 0.000 0.970 54 F HN -0.224 nan 8.300 nan 0.000 0.514 55 T N -0.193 114.425 114.554 0.107 0.000 3.105 55 T HA 0.199 4.549 4.350 0.000 0.000 0.321 55 T C -0.583 174.132 174.700 0.025 0.000 1.135 55 T CA -1.041 61.099 62.100 0.066 0.000 1.053 55 T CB 1.850 70.760 68.868 0.070 0.000 1.133 55 T HN 0.249 nan 8.240 nan 0.000 0.463 56 E N 1.150 121.360 120.200 0.017 0.000 2.373 56 E HA 0.361 4.711 4.350 0.000 0.000 0.263 56 E C 0.033 176.643 176.600 0.018 0.000 1.073 56 E CA -0.647 55.756 56.400 0.005 0.000 0.894 56 E CB 0.644 30.350 29.700 0.010 0.000 1.008 56 E HN 0.384 nan 8.360 nan 0.000 0.420 57 T N 1.369 115.934 114.554 0.018 0.000 2.902 57 T HA -0.011 4.339 4.350 0.000 0.000 0.301 57 T C -0.412 174.319 174.700 0.051 0.000 1.012 57 T CA 0.057 62.187 62.100 0.049 0.000 1.151 57 T CB 0.182 69.106 68.868 0.093 0.000 0.946 57 T HN 0.462 nan 8.240 nan 0.000 0.542 58 E N 2.643 122.869 120.200 0.042 0.000 2.222 58 E HA 0.505 4.855 4.350 0.000 0.000 0.272 58 E C -0.466 176.144 176.600 0.016 0.000 0.982 58 E CA -0.927 55.489 56.400 0.026 0.000 0.842 58 E CB 1.185 30.895 29.700 0.016 0.000 1.144 58 E HN 0.669 nan 8.360 nan 0.000 0.397 59 c N 1.439 120.039 118.600 0.001 0.000 3.028 59 c HA 0.667 5.237 4.570 0.000 0.000 0.338 59 c C -1.075 172.995 174.090 -0.032 0.000 1.366 59 c CA -0.893 55.424 56.329 -0.021 0.000 1.610 59 c CB 1.298 43.792 42.510 -0.028 0.000 2.063 59 c HN 0.539 nan 8.230 nan 0.000 0.463 60 L N 1.118 122.311 121.223 -0.049 0.000 2.472 60 L HA 0.537 4.877 4.340 0.000 0.000 0.260 60 L C -2.849 173.986 176.870 -0.058 0.000 0.963 60 L CA -1.659 53.152 54.840 -0.048 0.000 0.829 60 L CB 2.369 44.396 42.059 -0.052 0.000 1.348 60 L HN 0.391 nan 8.230 nan 0.000 0.408 61 P HA 0.173 nan 4.420 nan 0.000 0.271 61 P C -0.188 177.083 177.300 -0.047 0.000 1.216 61 P CA -0.302 62.771 63.100 -0.046 0.000 0.771 61 P CB 0.574 32.256 31.700 -0.030 0.000 0.864 62 c N 2.740 121.308 118.600 -0.053 0.000 2.835 62 c HA 0.330 4.900 4.570 0.000 0.000 0.340 62 c C 1.818 175.892 174.090 -0.026 0.000 1.387 62 c CA 0.448 56.745 56.329 -0.054 0.000 2.196 62 c CB -0.671 41.805 42.510 -0.058 0.000 2.473 62 c HN 0.701 nan 8.230 nan 0.000 0.757 63 G N -0.230 108.554 108.800 -0.027 0.000 2.563 63 G HA2 0.400 4.360 3.960 0.000 0.000 0.283 63 G HA3 0.400 4.360 3.960 0.000 0.000 0.283 63 G C 0.430 175.348 174.900 0.029 0.000 1.309 63 G CA 0.083 45.181 45.100 -0.004 0.000 1.022 63 G HN 0.849 nan 8.290 nan 0.000 0.501 64 E N -1.863 118.366 120.200 0.048 0.000 2.481 64 E HA 0.159 4.509 4.350 0.000 0.000 0.195 64 E C 1.050 177.741 176.600 0.152 0.000 1.047 64 E CA 0.728 57.180 56.400 0.086 0.000 0.867 64 E CB 0.607 30.343 29.700 0.060 0.000 0.858 64 E HN 0.128 nan 8.360 nan 0.000 0.513 65 S N -0.425 115.340 115.700 0.108 0.000 3.031 65 S HA 0.228 4.698 4.470 0.000 0.000 0.253 65 S C -0.534 173.982 174.600 -0.140 0.000 0.996 65 S CA -0.583 57.717 58.200 0.166 0.000 1.098 65 S CB 0.332 63.612 63.200 0.133 0.000 1.042 65 S HN 0.227 nan 8.310 nan 0.000 0.593 66 E N 0.593 120.621 120.200 -0.288 0.000 2.440 66 E HA 0.830 5.180 4.350 0.000 0.000 0.263 66 E C -1.095 175.370 176.600 -0.225 0.000 0.938 66 E CA -1.165 55.073 56.400 -0.269 0.000 0.831 66 E CB 2.068 31.705 29.700 -0.104 0.000 1.456 66 E HN 0.226 nan 8.360 nan 0.000 0.427 67 F N -1.522 118.272 119.950 -0.261 0.000 2.952 67 F HA 0.525 5.052 4.527 0.000 0.000 0.329 67 F C -2.519 173.219 175.800 -0.104 0.000 1.137 67 F CA -1.021 56.899 58.000 -0.134 0.000 0.889 67 F CB 0.993 39.967 39.000 -0.042 0.000 1.335 67 F HN 0.308 nan 8.300 nan 0.000 0.449 68 L N 2.636 123.689 121.223 -0.284 0.000 2.680 68 L HA 0.267 4.607 4.340 0.000 0.000 0.260 68 L C -1.359 175.468 176.870 -0.072 0.000 0.975 68 L CA -0.655 53.922 54.840 -0.440 0.000 0.920 68 L CB 1.762 43.613 42.059 -0.347 0.000 1.234 68 L HN 0.721 nan 8.230 nan 0.000 0.429 69 D N 0.588 121.041 120.400 0.087 0.000 3.085 69 D HA 0.202 4.842 4.640 0.000 0.000 0.243 69 D C 0.108 176.466 176.300 0.097 0.000 1.232 69 D CA -0.061 54.063 54.000 0.207 0.000 0.913 69 D CB 0.758 41.789 40.800 0.387 0.000 1.108 69 D HN 0.353 nan 8.370 nan 0.000 0.468 70 T N -1.064 113.494 114.554 0.007 0.000 3.121 70 T HA 0.160 4.510 4.350 0.000 0.000 0.377 70 T C -1.787 172.926 174.700 0.021 0.000 1.820 70 T CA -0.882 61.254 62.100 0.061 0.000 1.098 70 T CB -0.281 68.645 68.868 0.096 0.000 1.681 70 T HN 0.114 nan 8.240 nan 0.000 0.492 71 W N 5.563 126.868 121.300 0.007 0.000 2.838 71 W HA 0.266 4.926 4.660 0.000 0.000 0.412 71 W C 1.284 177.799 176.519 -0.007 0.000 1.236 71 W CA 0.055 57.404 57.345 0.006 0.000 1.501 71 W CB -0.388 29.084 29.460 0.020 0.000 1.617 71 W HN 0.745 nan 8.180 nan 0.000 0.496 72 N N 1.476 120.222 118.700 0.076 0.000 2.604 72 N HA 0.652 5.392 4.740 0.000 0.000 0.297 72 N C 0.415 175.922 175.510 -0.004 0.000 1.266 72 N CA -1.098 51.958 53.050 0.009 0.000 0.961 72 N CB 1.021 39.449 38.487 -0.098 0.000 1.166 72 N HN 0.375 nan 8.380 nan 0.000 0.601 73 R N -1.023 119.415 120.500 -0.104 0.000 2.548 73 R HA 0.292 4.632 4.340 0.000 0.000 0.449 73 R C -0.944 175.221 176.300 -0.226 0.000 0.928 73 R CA -0.505 55.464 56.100 -0.218 0.000 1.107 73 R CB -0.219 29.764 30.300 -0.528 0.000 1.557 73 R HN 0.551 nan 8.270 nan 0.000 0.584 74 E N 1.344 121.443 120.200 -0.167 0.000 2.343 74 E HA 0.097 4.447 4.350 0.000 0.000 0.269 74 E C 0.806 177.314 176.600 -0.153 0.000 1.047 74 E CA 0.165 56.474 56.400 -0.152 0.000 0.874 74 E CB 1.317 30.910 29.700 -0.179 0.000 1.033 74 E HN 0.280 nan 8.360 nan 0.000 0.409 75 T N -0.128 114.343 114.554 -0.138 0.000 3.057 75 T HA 0.111 4.461 4.350 0.000 0.000 0.254 75 T C 0.006 174.447 174.700 -0.431 0.000 1.094 75 T CA 0.225 62.172 62.100 -0.256 0.000 1.088 75 T CB -0.092 68.613 68.868 -0.273 0.000 0.934 75 T HN 0.398 nan 8.240 nan 0.000 0.497 76 H N -0.587 118.418 119.070 -0.108 0.000 2.600 76 H HA 0.607 5.163 4.556 0.000 0.000 0.357 76 H C -0.180 175.045 175.328 -0.173 0.000 1.106 76 H CA -0.972 55.014 56.048 -0.104 0.000 1.193 76 H CB 1.005 30.730 29.762 -0.062 0.000 1.594 76 H HN 0.162 nan 8.280 nan 0.000 0.526 77 c N 1.781 120.332 118.600 -0.080 0.000 2.711 77 c HA 0.171 4.741 4.570 0.000 0.000 0.306 77 c C 0.425 174.405 174.090 -0.183 0.000 1.479 77 c CA -0.311 55.877 56.329 -0.236 0.000 2.271 77 c CB -0.139 42.257 42.510 -0.190 0.000 2.155 77 c HN 0.753 nan 8.230 nan 0.000 0.674 78 H N 0.358 119.227 119.070 -0.335 0.000 2.463 78 H HA 0.363 4.919 4.556 0.000 0.000 0.332 78 H C -0.172 175.095 175.328 -0.102 0.000 1.127 78 H CA -0.207 55.678 56.048 -0.271 0.000 1.238 78 H CB 0.799 30.254 29.762 -0.512 0.000 1.478 78 H HN 0.607 nan 8.280 nan 0.000 0.499 79 Q N 2.087 121.969 119.800 0.137 0.000 2.259 79 Q HA 0.205 4.545 4.340 0.000 0.000 0.249 79 Q C -0.531 175.616 176.000 0.245 0.000 0.914 79 Q CA -0.815 55.056 55.803 0.114 0.000 0.904 79 Q CB 0.957 29.740 28.738 0.074 0.000 1.213 79 Q HN 0.512 nan 8.270 nan 0.000 0.428 80 H N 1.905 121.133 119.070 0.262 0.000 3.064 80 H HA -0.023 4.533 4.556 0.000 0.000 0.329 80 H C 0.043 175.452 175.328 0.136 0.000 1.020 80 H CA 0.373 56.524 56.048 0.171 0.000 1.402 80 H CB 0.467 30.278 29.762 0.082 0.000 1.379 80 H HN 0.629 nan 8.280 nan 0.000 0.594 81 K N 2.393 122.930 120.400 0.227 0.000 2.518 81 K HA -0.074 4.246 4.320 0.000 0.000 0.276 81 K C -0.744 175.962 176.600 0.177 0.000 0.974 81 K CA 0.192 56.571 56.287 0.153 0.000 0.986 81 K CB 0.306 32.846 32.500 0.067 0.000 0.901 81 K HN 0.474 nan 8.250 nan 0.000 0.497 82 Y N 3.898 124.213 120.300 0.025 0.000 2.331 82 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 82 Y C -0.727 175.162 175.900 -0.019 0.000 0.992 82 Y CA -1.049 57.054 58.100 0.006 0.000 1.121 82 Y CB 0.992 39.457 38.460 0.008 0.000 1.184 82 Y HN 0.579 nan 8.280 nan 0.000 0.469 83 c N 6.021 124.279 118.600 -0.569 0.000 2.560 83 c HA 0.119 4.689 4.570 0.000 0.000 0.506 83 c C 0.102 173.753 174.090 -0.732 0.000 1.116 83 c CA -1.097 54.942 56.329 -0.482 0.000 1.425 83 c CB -1.829 40.486 42.510 -0.324 0.000 1.543 83 c HN 0.727 nan 8.230 nan 0.000 0.586 84 D N 3.816 123.749 120.400 -0.778 0.000 2.536 84 D HA -0.057 4.583 4.640 0.000 0.000 0.260 84 D C -0.485 175.648 176.300 -0.279 0.000 1.270 84 D CA -0.922 52.804 54.000 -0.457 0.000 0.934 84 D CB 0.876 41.711 40.800 0.059 0.000 1.129 84 D HN 0.297 nan 8.370 nan 0.000 0.533 85 P HA -0.189 nan 4.420 nan 0.000 0.218 85 P C 0.956 178.128 177.300 -0.213 0.000 1.148 85 P CA 0.800 63.749 63.100 -0.252 0.000 0.822 85 P CB 0.312 31.895 31.700 -0.195 0.000 0.784 86 N N 0.305 118.943 118.700 -0.103 0.000 2.192 86 N HA -0.117 4.623 4.740 0.000 0.000 0.188 86 N C 1.805 177.280 175.510 -0.058 0.000 1.013 86 N CA 1.090 54.108 53.050 -0.052 0.000 0.863 86 N CB -0.528 37.965 38.487 0.009 0.000 0.990 86 N HN 0.324 nan 8.380 nan 0.000 0.430 87 L N -0.425 120.747 121.223 -0.084 0.000 2.558 87 L HA 0.148 4.488 4.340 0.000 0.000 0.225 87 L C 1.083 177.872 176.870 -0.135 0.000 1.128 87 L CA 0.193 55.002 54.840 -0.051 0.000 0.868 87 L CB -0.108 41.933 42.059 -0.031 0.000 1.006 87 L HN 0.180 nan 8.230 nan 0.000 0.454 88 G N 0.214 108.778 108.800 -0.394 0.000 2.164 88 G HA2 -0.193 3.767 3.960 0.000 0.000 0.212 88 G HA3 -0.193 3.767 3.960 0.000 0.000 0.212 88 G C -0.388 174.177 174.900 -0.557 0.000 1.031 88 G CA -0.358 44.237 45.100 -0.841 0.000 0.730 88 G HN 0.082 nan 8.290 nan 0.000 0.501 89 L N -0.474 120.517 121.223 -0.387 0.000 2.341 89 L HA 1.012 5.352 4.340 0.000 0.000 0.267 89 L C 0.807 177.500 176.870 -0.295 0.000 1.022 89 L CA -0.980 53.687 54.840 -0.288 0.000 0.844 89 L CB 1.212 43.142 42.059 -0.216 0.000 1.436 89 L HN 0.561 nan 8.230 nan 0.000 0.483 90 R N -1.694 118.669 120.500 -0.229 0.000 2.629 90 R HA 0.595 4.935 4.340 0.000 0.000 0.266 90 R C -1.876 174.324 176.300 -0.166 0.000 1.051 90 R CA -0.909 55.069 56.100 -0.203 0.000 0.895 90 R CB 0.894 31.087 30.300 -0.177 0.000 1.246 90 R HN 0.136 nan 8.270 nan 0.000 0.459 91 V N 3.150 122.970 119.914 -0.156 0.000 2.409 91 V HA -0.034 4.086 4.120 0.000 0.000 0.270 91 V C 1.007 177.037 176.094 -0.107 0.000 1.019 91 V CA 0.151 62.371 62.300 -0.133 0.000 1.066 91 V CB 0.855 32.604 31.823 -0.123 0.000 1.021 91 V HN 0.786 nan 8.190 nan 0.000 0.476 92 Q N 3.395 123.136 119.800 -0.098 0.000 2.204 92 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 92 Q C 0.711 176.665 176.000 -0.076 0.000 0.946 92 Q CA 1.144 56.901 55.803 -0.077 0.000 0.859 92 Q CB 0.460 29.159 28.738 -0.065 0.000 0.946 92 Q HN 0.857 nan 8.270 nan 0.000 0.474 93 Q N 0.504 120.248 119.800 -0.092 0.000 2.280 93 Q HA 0.236 4.576 4.340 0.000 0.000 0.259 93 Q C -1.073 174.845 176.000 -0.137 0.000 0.964 93 Q CA -0.390 55.354 55.803 -0.098 0.000 0.844 93 Q CB 1.450 30.137 28.738 -0.084 0.000 1.334 93 Q HN -0.079 nan 8.270 nan 0.000 0.423 94 K N 0.760 121.074 120.400 -0.144 0.000 2.185 94 K HA 0.256 4.577 4.320 0.000 0.000 0.245 94 K C 0.230 176.659 176.600 -0.284 0.000 1.035 94 K CA 0.610 56.770 56.287 -0.211 0.000 0.847 94 K CB 0.269 32.668 32.500 -0.169 0.000 1.056 94 K HN 0.704 nan 8.250 nan 0.000 0.518 95 G N 0.578 109.083 108.800 -0.491 0.000 2.530 95 G HA2 0.344 4.304 3.960 0.000 0.000 0.316 95 G HA3 0.344 4.304 3.960 0.000 0.000 0.316 95 G C -0.127 174.624 174.900 -0.249 0.000 1.298 95 G CA -0.549 44.244 45.100 -0.512 0.000 0.948 95 G HN 0.576 nan 8.290 nan 0.000 0.486 96 T N -1.255 113.279 114.554 -0.034 0.000 2.833 96 T HA 0.344 4.694 4.350 0.000 0.000 0.312 96 T C 1.757 176.588 174.700 0.218 0.000 1.085 96 T CA 0.474 62.618 62.100 0.073 0.000 0.955 96 T CB 0.874 69.762 68.868 0.033 0.000 1.353 96 T HN 0.930 nan 8.240 nan 0.000 0.544 97 S N -0.569 115.225 115.700 0.157 0.000 2.710 97 S HA 0.133 4.604 4.470 0.000 0.000 0.224 97 S C 0.622 175.327 174.600 0.176 0.000 0.948 97 S CA 0.050 58.348 58.200 0.163 0.000 0.949 97 S CB -0.922 62.322 63.200 0.074 0.000 0.778 97 S HN 0.893 nan 8.310 nan 0.000 0.498 98 E N -0.198 120.124 120.200 0.203 0.000 2.835 98 E HA 0.127 4.478 4.350 0.000 0.000 0.183 98 E C -0.410 176.328 176.600 0.230 0.000 0.934 98 E CA -0.302 56.227 56.400 0.216 0.000 1.324 98 E CB 0.138 29.881 29.700 0.072 0.000 1.038 98 E HN 0.454 nan 8.360 nan 0.000 0.481 99 T N -1.775 112.841 114.554 0.103 0.000 3.105 99 T HA 0.329 4.679 4.350 0.000 0.000 0.321 99 T C -1.058 173.223 174.700 -0.699 0.000 1.135 99 T CA -0.835 61.164 62.100 -0.168 0.000 1.053 99 T CB 2.194 71.007 68.868 -0.092 0.000 1.133 99 T HN -0.035 nan 8.240 nan 0.000 0.463 100 D N 1.388 121.125 120.400 -1.105 0.000 2.360 100 D HA 0.431 5.071 4.640 0.000 0.000 0.242 100 D C 0.440 176.489 176.300 -0.420 0.000 1.184 100 D CA 0.280 53.632 54.000 -1.079 0.000 0.930 100 D CB 1.004 41.388 40.800 -0.692 0.000 1.161 100 D HN 0.624 nan 8.370 nan 0.000 0.447 101 T N 1.244 115.634 114.554 -0.273 0.000 2.860 101 T HA 0.285 4.635 4.350 0.000 0.000 0.299 101 T C -0.081 174.531 174.700 -0.146 0.000 1.045 101 T CA -0.276 61.686 62.100 -0.230 0.000 1.071 101 T CB 0.345 69.097 68.868 -0.195 0.000 0.985 101 T HN 0.159 nan 8.240 nan 0.000 0.537 102 I N 1.729 122.223 120.570 -0.127 0.000 2.418 102 I HA 0.324 4.494 4.170 0.000 0.000 0.287 102 I C 0.048 176.114 176.117 -0.086 0.000 1.008 102 I CA -0.532 60.715 61.300 -0.089 0.000 1.104 102 I CB 0.893 38.847 38.000 -0.076 0.000 1.264 102 I HN 0.677 nan 8.210 nan 0.000 0.438 103 c N 4.418 122.973 118.600 -0.075 0.000 2.349 103 c HA 0.926 5.496 4.570 0.000 0.000 0.361 103 c C 0.776 174.826 174.090 -0.066 0.000 1.189 103 c CA -0.188 56.089 56.329 -0.087 0.000 2.155 103 c CB 1.714 44.165 42.510 -0.098 0.000 2.336 103 c HN 0.946 nan 8.230 nan 0.000 0.540 104 T N -2.016 112.492 114.554 -0.076 0.000 2.739 104 T HA 0.490 4.840 4.350 0.000 0.000 0.303 104 T C -0.504 174.154 174.700 -0.070 0.000 1.389 104 T CA -0.579 61.492 62.100 -0.049 0.000 1.001 104 T CB 0.087 68.935 68.868 -0.034 0.000 1.436 104 T HN 0.717 nan 8.240 nan 0.000 0.500 105 c N 1.127 119.707 118.600 -0.034 0.000 2.553 105 c HA 0.596 5.166 4.570 0.000 0.000 0.345 105 c C 0.890 174.914 174.090 -0.109 0.000 1.369 105 c CA -0.535 55.758 56.329 -0.059 0.000 2.447 105 c CB -0.111 42.430 42.510 0.051 0.000 2.358 105 c HN 0.801 nan 8.230 nan 0.000 0.676 106 E N 1.201 121.256 120.200 -0.241 0.000 2.313 106 E HA 0.148 4.498 4.350 0.000 0.000 0.272 106 E C -0.079 176.526 176.600 0.009 0.000 1.038 106 E CA -0.002 56.234 56.400 -0.273 0.000 0.863 106 E CB 0.750 30.018 29.700 -0.721 0.000 1.060 106 E HN 0.732 nan 8.360 nan 0.000 0.402 107 E N 0.508 120.735 120.200 0.046 0.000 2.498 107 E HA 0.174 4.524 4.350 0.000 0.000 0.252 107 E C 0.610 177.355 176.600 0.243 0.000 1.025 107 E CA 0.486 56.965 56.400 0.132 0.000 0.938 107 E CB -0.037 29.716 29.700 0.089 0.000 0.947 107 E HN 0.686 nan 8.360 nan 0.000 0.478 108 G N 2.721 111.649 108.800 0.215 0.000 2.201 108 G HA2 -0.211 3.749 3.960 0.000 0.000 0.212 108 G HA3 -0.211 3.749 3.960 0.000 0.000 0.212 108 G C -0.665 173.874 174.900 -0.602 0.000 0.994 108 G CA -0.259 44.855 45.100 0.023 0.000 0.644 108 G HN 0.495 nan 8.290 nan 0.000 0.508 109 W N 0.784 121.757 121.300 -0.544 0.000 2.736 109 W HA 0.832 5.492 4.660 0.000 0.000 0.355 109 W C 0.446 176.743 176.519 -0.370 0.000 1.102 109 W CA -0.388 56.611 57.345 -0.576 0.000 1.164 109 W CB 0.885 30.148 29.460 -0.328 0.000 1.422 109 W HN 0.488 nan 8.180 nan 0.000 0.572 110 H N -1.916 117.197 119.070 0.071 0.000 2.985 110 H HA 0.662 5.218 4.556 0.000 0.000 0.360 110 H C -0.809 174.583 175.328 0.107 0.000 1.221 110 H CA -1.523 54.597 56.048 0.121 0.000 1.121 110 H CB 0.119 29.985 29.762 0.173 0.000 1.854 110 H HN 0.358 nan 8.280 nan 0.000 0.551 111 c N 1.057 119.835 118.600 0.297 0.000 2.657 111 c HA 0.266 4.836 4.570 0.000 0.000 0.404 111 c C 1.276 175.515 174.090 0.248 0.000 1.291 111 c CA 0.088 56.538 56.329 0.202 0.000 2.218 111 c CB 0.416 42.999 42.510 0.121 0.000 2.687 111 c HN 0.937 nan 8.230 nan 0.000 0.634 112 T N 0.942 115.594 114.554 0.162 0.000 3.186 112 T HA 0.246 4.596 4.350 0.000 0.000 0.257 112 T C 0.008 174.756 174.700 0.081 0.000 1.029 112 T CA 0.305 62.486 62.100 0.135 0.000 0.916 112 T CB -0.479 68.454 68.868 0.108 0.000 1.041 112 T HN 0.972 nan 8.240 nan 0.000 0.562 113 S N 0.530 116.272 115.700 0.071 0.000 2.751 113 S HA 0.043 4.513 4.470 0.000 0.000 0.289 113 S C 0.012 174.639 174.600 0.044 0.000 0.965 113 S CA -1.206 57.022 58.200 0.046 0.000 0.855 113 S CB 0.488 63.712 63.200 0.040 0.000 1.068 113 S HN 0.349 nan 8.310 nan 0.000 0.462 114 E N 0.488 120.708 120.200 0.034 0.000 2.526 114 E HA 0.034 4.384 4.350 0.000 0.000 0.206 114 E C 1.189 177.806 176.600 0.029 0.000 1.139 114 E CA 0.824 57.242 56.400 0.031 0.000 0.913 114 E CB -0.482 29.232 29.700 0.024 0.000 0.868 114 E HN 0.787 nan 8.360 nan 0.000 0.564 115 A N 0.322 123.161 122.820 0.032 0.000 2.303 115 A HA 0.178 4.498 4.320 0.000 0.000 0.217 115 A C 1.262 178.862 177.584 0.028 0.000 1.205 115 A CA -0.086 51.967 52.037 0.027 0.000 0.875 115 A CB -0.181 18.835 19.000 0.026 0.000 0.910 115 A HN 0.487 nan 8.150 nan 0.000 0.501 116 c N 1.066 119.688 118.600 0.037 0.000 3.860 116 c HA -0.183 4.387 4.570 0.000 0.000 0.292 116 c C 1.282 175.386 174.090 0.023 0.000 1.445 116 c CA 1.150 57.501 56.329 0.036 0.000 2.040 116 c CB -2.810 39.715 42.510 0.026 0.000 1.314 116 c HN 0.705 nan 8.230 nan 0.000 0.678 117 E N -0.313 119.904 120.200 0.028 0.000 2.511 117 E HA 0.021 4.371 4.350 0.000 0.000 0.196 117 E C 0.918 177.532 176.600 0.024 0.000 1.066 117 E CA 0.435 56.849 56.400 0.023 0.000 0.871 117 E CB 0.269 29.985 29.700 0.027 0.000 0.863 117 E HN 0.790 nan 8.360 nan 0.000 0.520 118 S N -1.535 114.185 115.700 0.033 0.000 2.661 118 S HA 0.476 4.946 4.470 0.000 0.000 0.268 118 S C -1.359 173.282 174.600 0.067 0.000 1.162 118 S CA -0.810 57.416 58.200 0.043 0.000 0.817 118 S CB 1.846 65.081 63.200 0.058 0.000 1.141 118 S HN 0.096 nan 8.310 nan 0.000 0.477 119 c N 1.159 119.823 118.600 0.108 0.000 3.239 119 c HA 0.854 5.424 4.570 0.000 0.000 0.329 119 c C -1.049 173.187 174.090 0.243 0.000 1.252 119 c CA -0.569 55.852 56.329 0.154 0.000 1.323 119 c CB 1.290 43.902 42.510 0.170 0.000 1.663 119 c HN 0.681 nan 8.230 nan 0.000 0.487 120 V N 2.401 122.239 119.914 -0.126 0.000 2.925 120 V HA 0.525 4.645 4.120 0.000 0.000 0.311 120 V C -0.054 175.446 176.094 -0.990 0.000 1.104 120 V CA -0.682 61.356 62.300 -0.437 0.000 0.954 120 V CB 1.866 33.510 31.823 -0.298 0.000 1.022 120 V HN 0.946 nan 8.190 nan 0.000 0.427 121 L N 1.392 121.833 121.223 -1.303 0.000 2.492 121 L HA 0.390 4.730 4.340 0.000 0.000 0.280 121 L C 0.107 176.616 176.870 -0.602 0.000 1.240 121 L CA -0.073 54.028 54.840 -1.232 0.000 0.831 121 L CB 0.114 41.573 42.059 -1.001 0.000 1.100 121 L HN 0.628 nan 8.230 nan 0.000 0.505 122 H N 1.524 120.435 119.070 -0.265 0.000 2.652 122 H HA 0.275 4.831 4.556 0.000 0.000 0.349 122 H C -0.346 174.949 175.328 -0.054 0.000 1.099 122 H CA -0.365 55.674 56.048 -0.014 0.000 1.417 122 H CB 0.840 30.615 29.762 0.022 0.000 1.457 122 H HN 0.547 nan 8.280 nan 0.000 0.568 123 R N 0.739 121.317 120.500 0.130 0.000 2.312 123 R HA 0.581 4.921 4.340 0.000 0.000 0.311 123 R C -0.137 176.180 176.300 0.028 0.000 1.004 123 R CA -0.590 55.535 56.100 0.041 0.000 0.902 123 R CB 1.217 31.537 30.300 0.033 0.000 1.073 123 R HN 0.456 nan 8.270 nan 0.000 0.457 124 S N 1.137 116.842 115.700 0.008 0.000 3.144 124 S HA 0.811 5.281 4.470 0.000 0.000 0.325 124 S C -1.132 173.464 174.600 -0.006 0.000 1.161 124 S CA 0.033 58.233 58.200 0.000 0.000 0.920 124 S CB 0.756 63.957 63.200 0.002 0.000 1.340 124 S HN 1.069 nan 8.310 nan 0.000 0.681 133 Q N 2.638 122.415 119.800 -0.037 0.000 2.331 133 Q HA 0.273 4.613 4.340 0.000 0.000 0.267 133 Q C 0.035 175.997 176.000 -0.063 0.000 1.006 133 Q CA -0.756 55.020 55.803 -0.045 0.000 0.818 133 Q CB 1.635 30.348 28.738 -0.042 0.000 1.276 133 Q HN 0.531 nan 8.270 nan 0.000 0.450 134 I N 0.057 120.584 120.570 -0.071 0.000 3.393 134 I HA 0.453 4.624 4.170 0.000 0.000 0.221 134 I C -0.297 175.728 176.117 -0.154 0.000 1.310 134 I CA -0.178 61.057 61.300 -0.108 0.000 0.936 134 I CB -0.478 37.462 38.000 -0.099 0.000 1.610 134 I HN 0.529 nan 8.210 nan 0.000 0.896 135 A N 0.916 123.567 122.820 -0.281 0.000 2.299 135 A HA 0.773 5.093 4.320 0.000 0.000 0.332 135 A C -0.043 177.388 177.584 -0.255 0.000 1.131 135 A CA -0.289 51.517 52.037 -0.385 0.000 0.844 135 A CB 1.176 19.615 19.000 -0.934 0.000 1.251 135 A HN 0.980 nan 8.150 nan 0.000 0.486 136 T N -1.455 113.106 114.554 0.012 0.000 2.749 136 T HA 0.468 4.818 4.350 0.000 0.000 0.310 136 T C 1.278 176.133 174.700 0.257 0.000 1.496 136 T CA 0.323 62.505 62.100 0.137 0.000 1.006 136 T CB 0.822 69.722 68.868 0.053 0.000 1.457 136 T HN 1.614 nan 8.240 nan 0.000 0.497 137 G N 0.523 109.445 108.800 0.203 0.000 2.728 137 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 137 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 137 G C 1.255 176.263 174.900 0.181 0.000 1.123 137 G CA 2.554 47.760 45.100 0.177 0.000 0.755 137 G HN 1.319 nan 8.290 nan 0.000 0.622 138 V N -3.434 116.560 119.914 0.133 0.000 3.556 138 V HA 0.407 4.528 4.120 0.000 0.000 0.287 138 V C 1.760 177.888 176.094 0.057 0.000 1.422 138 V CA 0.865 63.225 62.300 0.100 0.000 1.038 138 V CB 0.284 32.142 31.823 0.057 0.000 0.850 138 V HN 0.343 nan 8.190 nan 0.000 0.437 139 S N 0.824 116.559 115.700 0.058 0.000 2.074 139 S HA 0.294 4.764 4.470 0.000 0.000 0.169 139 S C 0.129 174.632 174.600 -0.161 0.000 1.394 139 S CA 1.114 59.299 58.200 -0.026 0.000 1.971 139 S CB 0.240 63.429 63.200 -0.018 0.000 0.449 139 S HN 0.898 nan 8.310 nan 0.000 0.364 140 D N -0.696 119.610 120.400 -0.156 0.000 2.522 140 D HA 0.104 4.744 4.640 0.000 0.000 0.118 140 D C -0.465 175.756 176.300 -0.132 0.000 0.795 140 D CA 0.549 54.409 54.000 -0.235 0.000 1.375 140 D CB -0.639 39.869 40.800 -0.487 0.000 4.580 140 D HN 0.605 nan 8.370 nan 0.000 0.780 141 T N 0.878 115.374 114.554 -0.097 0.000 2.616 141 T HA 0.445 4.795 4.350 0.000 0.000 0.327 141 T C 1.419 176.089 174.700 -0.050 0.000 1.049 141 T CA 0.149 62.196 62.100 -0.089 0.000 1.022 141 T CB 0.472 69.297 68.868 -0.072 0.000 1.009 141 T HN 0.842 nan 8.240 nan 0.000 0.535 142 I N -2.919 117.626 120.570 -0.041 0.000 2.798 142 I HA 0.337 4.507 4.170 0.000 0.000 0.323 142 I C 0.047 176.150 176.117 -0.022 0.000 1.468 142 I CA -1.095 60.187 61.300 -0.030 0.000 0.800 142 I CB -0.533 37.447 38.000 -0.034 0.000 2.090 142 I HN 0.625 nan 8.210 nan 0.000 0.584 143 c N 2.842 121.432 118.600 -0.017 0.000 2.348 143 c HA -0.049 4.521 4.570 0.000 0.000 0.391 143 c C 0.922 175.004 174.090 -0.013 0.000 1.463 143 c CA 1.063 57.383 56.329 -0.015 0.000 1.550 143 c CB -0.488 42.016 42.510 -0.010 0.000 2.539 143 c HN 0.547 nan 8.230 nan 0.000 0.588 144 E N 5.171 125.363 120.200 -0.013 0.000 2.174 144 E HA 0.387 4.737 4.350 0.000 0.000 0.282 144 E C -1.329 175.265 176.600 -0.010 0.000 0.992 144 E CA -1.007 55.386 56.400 -0.012 0.000 0.803 144 E CB 0.456 30.148 29.700 -0.012 0.000 1.090 144 E HN 0.616 nan 8.360 nan 0.000 0.396 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 145 P CB 0.000 31.696 31.700 -0.007 0.000 0.726