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 1lgq_1_B DATA FIRST_RESID 13 DATA SEQUENCE MQPWGRLLRL GAEEGEPHVL LRKREWTIGR RRGCDLSFPS NKLVSGDHCR DATA SEQUENCE IVVDEKSGQV TLEDTSTSGT VINKLKVVKK QTCPLQTGDV IYLVYRKNEP DATA SEQUENCE EHNVAYLYES LS 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.363 176.300 0.105 0.000 1.140 13 M CA 0.000 55.360 55.300 0.100 0.000 0.988 13 M CB 0.000 32.683 32.600 0.138 0.000 1.302 14 Q N 5.790 125.646 119.800 0.094 0.000 2.369 14 Q HA 0.234 4.573 4.340 -0.002 0.000 0.295 14 Q C -2.111 173.949 176.000 0.102 0.000 1.075 14 Q CA -0.713 55.136 55.803 0.077 0.000 0.941 14 Q CB 0.676 29.455 28.738 0.069 0.000 1.260 14 Q HN 0.329 nan 8.270 nan 0.000 0.417 15 P HA -0.053 nan 4.420 nan 0.000 0.276 15 P C -0.380 176.892 177.300 -0.048 0.000 1.243 15 P CA 0.194 63.222 63.100 -0.119 0.000 0.768 15 P CB 0.144 31.739 31.700 -0.174 0.000 0.856 16 W N 2.935 124.203 121.300 -0.053 0.000 3.127 16 W HA 0.503 5.162 4.660 -0.002 0.000 0.344 16 W C -0.271 176.207 176.519 -0.068 0.000 1.151 16 W CA -0.220 57.096 57.345 -0.048 0.000 1.765 16 W CB 0.159 29.602 29.460 -0.029 0.000 1.085 16 W HN 0.398 nan 8.180 nan 0.000 0.596 17 G N 1.794 110.284 108.800 -0.517 0.000 2.506 17 G HA2 0.569 4.528 3.960 -0.002 0.000 0.292 17 G HA3 0.569 4.528 3.960 -0.002 0.000 0.292 17 G C -1.604 172.956 174.900 -0.566 0.000 1.425 17 G CA -1.224 43.599 45.100 -0.462 0.000 0.788 17 G HN 0.173 nan 8.290 nan 0.000 0.490 18 R N -1.154 119.104 120.500 -0.404 0.000 2.764 18 R HA 0.837 5.175 4.340 -0.002 0.000 0.270 18 R C -1.712 174.450 176.300 -0.231 0.000 1.014 18 R CA -1.030 54.853 56.100 -0.362 0.000 0.904 18 R CB 1.505 31.605 30.300 -0.334 0.000 1.236 18 R HN 0.456 nan 8.270 nan 0.000 0.466 19 L N 1.354 122.483 121.223 -0.158 0.000 2.370 19 L HA 0.619 4.958 4.340 -0.002 0.000 0.266 19 L C -1.399 175.502 176.870 0.053 0.000 1.002 19 L CA -1.380 53.424 54.840 -0.060 0.000 0.818 19 L CB 2.277 44.270 42.059 -0.110 0.000 1.325 19 L HN 0.527 nan 8.230 nan 0.000 0.418 20 L N 2.588 123.841 121.223 0.051 0.000 2.406 20 L HA 0.534 4.873 4.340 -0.002 0.000 0.272 20 L C -0.446 176.418 176.870 -0.010 0.000 0.980 20 L CA -0.453 54.379 54.840 -0.013 0.000 0.831 20 L CB 1.579 43.611 42.059 -0.045 0.000 1.253 20 L HN 0.495 nan 8.230 nan 0.000 0.406 21 R N 4.448 124.940 120.500 -0.013 0.000 2.370 21 R HA 0.442 4.781 4.340 -0.002 0.000 0.309 21 R C -1.208 175.088 176.300 -0.007 0.000 1.059 21 R CA 0.173 56.283 56.100 0.017 0.000 0.981 21 R CB -0.060 30.265 30.300 0.041 0.000 0.972 21 R HN 0.749 nan 8.270 nan 0.000 0.437 22 L N 3.650 124.873 121.223 0.001 0.000 2.421 22 L HA 0.371 4.709 4.340 -0.002 0.000 0.263 22 L C 1.331 178.199 176.870 -0.004 0.000 1.122 22 L CA 0.006 54.842 54.840 -0.006 0.000 0.804 22 L CB 1.235 43.294 42.059 0.000 0.000 1.150 22 L HN 0.985 nan 8.230 nan 0.000 0.457 23 G N 1.303 110.098 108.800 -0.008 0.000 2.155 23 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.257 23 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.257 23 G C 0.242 175.139 174.900 -0.006 0.000 0.983 23 G CA 0.222 45.319 45.100 -0.006 0.000 0.676 23 G HN 0.931 nan 8.290 nan 0.000 0.528 24 A N -0.438 122.376 122.820 -0.010 0.000 2.264 24 A HA 0.698 5.017 4.320 -0.002 0.000 0.304 24 A C 0.675 178.249 177.584 -0.016 0.000 1.100 24 A CA -0.363 51.668 52.037 -0.010 0.000 0.839 24 A CB 0.553 19.545 19.000 -0.013 0.000 1.121 24 A HN 0.294 nan 8.150 nan 0.000 0.496 25 E N 0.903 121.096 120.200 -0.013 0.000 2.459 25 E HA -0.034 4.315 4.350 -0.002 0.000 0.264 25 E C 0.101 176.688 176.600 -0.022 0.000 1.055 25 E CA 0.275 56.666 56.400 -0.014 0.000 0.957 25 E CB 0.343 30.037 29.700 -0.011 0.000 0.952 25 E HN 0.667 nan 8.360 nan 0.000 0.448 26 E N -0.375 119.813 120.200 -0.020 0.000 2.502 26 E HA 0.018 4.367 4.350 -0.002 0.000 0.261 26 E C 0.600 177.183 176.600 -0.028 0.000 0.974 26 E CA 1.013 57.399 56.400 -0.024 0.000 0.936 26 E CB 0.142 29.831 29.700 -0.017 0.000 0.926 26 E HN 0.728 nan 8.360 nan 0.000 0.459 27 G N 3.357 112.134 108.800 -0.038 0.000 2.134 27 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.209 27 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.209 27 G C -0.024 174.842 174.900 -0.056 0.000 0.993 27 G CA 0.193 45.269 45.100 -0.041 0.000 0.669 27 G HN 0.563 nan 8.290 nan 0.000 0.519 28 E N 1.701 121.856 120.200 -0.075 0.000 2.351 28 E HA 0.493 4.842 4.350 -0.002 0.000 0.266 28 E C -1.546 174.966 176.600 -0.146 0.000 1.031 28 E CA -1.181 55.165 56.400 -0.091 0.000 0.911 28 E CB 0.464 30.109 29.700 -0.091 0.000 0.986 28 E HN 0.325 nan 8.360 nan 0.000 0.446 29 P HA 0.164 nan 4.420 nan 0.000 0.274 29 P C -0.814 176.396 177.300 -0.151 0.000 1.237 29 P CA -0.181 62.856 63.100 -0.106 0.000 0.793 29 P CB 0.518 32.194 31.700 -0.040 0.000 0.977 30 H N -0.482 118.556 119.070 -0.054 0.000 2.505 30 H HA 0.286 4.841 4.556 -0.002 0.000 0.351 30 H C -0.420 174.845 175.328 -0.106 0.000 1.151 30 H CA -0.275 55.724 56.048 -0.082 0.000 1.339 30 H CB 1.053 30.757 29.762 -0.098 0.000 1.483 30 H HN 0.058 nan 8.280 nan 0.000 0.558 31 V N 4.913 124.820 119.914 -0.011 0.000 2.370 31 V HA 0.158 4.277 4.120 -0.002 0.000 0.279 31 V C 0.355 176.260 176.094 -0.314 0.000 1.029 31 V CA -0.567 61.652 62.300 -0.136 0.000 0.870 31 V CB 1.063 32.800 31.823 -0.144 0.000 0.984 31 V HN 0.413 nan 8.190 nan 0.000 0.451 32 L N 5.972 127.001 121.223 -0.323 0.000 2.292 32 L HA 0.461 4.800 4.340 -0.002 0.000 0.284 32 L C -0.201 176.258 176.870 -0.684 0.000 1.065 32 L CA -0.383 54.204 54.840 -0.421 0.000 0.806 32 L CB 0.978 42.889 42.059 -0.247 0.000 1.175 32 L HN 0.446 nan 8.230 nan 0.000 0.431 33 L N 5.057 125.746 121.223 -0.889 0.000 2.328 33 L HA 0.339 4.678 4.340 -0.002 0.000 0.280 33 L C 0.824 177.268 176.870 -0.709 0.000 1.111 33 L CA -0.118 54.078 54.840 -1.072 0.000 0.909 33 L CB 0.088 41.189 42.059 -1.596 0.000 1.277 33 L HN 0.658 nan 8.230 nan 0.000 0.433 34 R N 1.636 122.022 120.500 -0.190 0.000 2.466 34 R HA 0.233 4.572 4.340 -0.002 0.000 0.279 34 R C -0.204 176.252 176.300 0.260 0.000 0.976 34 R CA -0.176 55.947 56.100 0.039 0.000 1.081 34 R CB 0.396 30.724 30.300 0.047 0.000 1.215 34 R HN 0.451 nan 8.270 nan 0.000 0.546 35 K N -0.145 120.511 120.400 0.427 0.000 2.400 35 K HA 0.317 4.636 4.320 -0.002 0.000 0.246 35 K C 0.584 177.527 176.600 0.571 0.000 0.995 35 K CA -0.886 55.667 56.287 0.443 0.000 0.840 35 K CB 1.889 34.629 32.500 0.400 0.000 1.293 35 K HN -0.241 nan 8.250 nan 0.000 0.445 36 R N 1.291 121.976 120.500 0.309 0.000 2.115 36 R HA -0.005 4.333 4.340 -0.002 0.000 0.226 36 R C -0.390 176.029 176.300 0.199 0.000 1.100 36 R CA 1.430 57.620 56.100 0.151 0.000 0.980 36 R CB 0.358 30.690 30.300 0.054 0.000 0.875 36 R HN 0.728 nan 8.270 nan 0.000 0.445 37 E N -0.416 119.944 120.200 0.267 0.000 2.272 37 E HA 0.092 4.441 4.350 -0.002 0.000 0.269 37 E C -1.819 174.998 176.600 0.362 0.000 0.877 37 E CA -0.678 55.881 56.400 0.264 0.000 0.755 37 E CB 1.241 31.024 29.700 0.138 0.000 1.192 37 E HN 0.138 nan 8.360 nan 0.000 0.422 38 W N 6.254 127.661 121.300 0.178 0.000 2.463 38 W HA 0.254 4.912 4.660 -0.003 0.000 0.316 38 W C -0.966 175.618 176.519 0.109 0.000 1.004 38 W CA -0.510 56.915 57.345 0.135 0.000 1.309 38 W CB 1.498 31.042 29.460 0.139 0.000 1.288 38 W HN 0.618 nan 8.180 nan 0.000 0.423 39 T N 3.336 117.745 114.554 -0.241 0.000 2.889 39 T HA 0.673 5.022 4.350 -0.002 0.000 0.291 39 T C -0.379 174.238 174.700 -0.138 0.000 0.995 39 T CA -0.382 61.647 62.100 -0.119 0.000 1.092 39 T CB 2.034 70.835 68.868 -0.112 0.000 0.954 39 T HN 0.323 nan 8.240 nan 0.000 0.506 40 I N 1.706 122.319 120.570 0.072 0.000 2.499 40 I HA 0.724 4.893 4.170 -0.002 0.000 0.288 40 I C 0.530 176.775 176.117 0.212 0.000 1.048 40 I CA -0.572 60.839 61.300 0.184 0.000 1.062 40 I CB 2.030 40.211 38.000 0.301 0.000 1.238 40 I HN 1.074 nan 8.210 nan 0.000 0.426 41 G N 4.035 112.983 108.800 0.246 0.000 2.441 41 G HA2 0.244 4.203 3.960 -0.002 0.000 0.294 41 G HA3 0.244 4.203 3.960 -0.002 0.000 0.294 41 G C -0.334 174.722 174.900 0.261 0.000 1.393 41 G CA -0.706 44.539 45.100 0.242 0.000 0.796 41 G HN 0.572 nan 8.290 nan 0.000 0.494 42 R N -0.401 120.218 120.500 0.199 0.000 2.153 42 R HA 0.129 4.468 4.340 -0.002 0.000 0.218 42 R C 0.965 177.322 176.300 0.094 0.000 1.072 42 R CA 0.259 56.461 56.100 0.170 0.000 0.990 42 R CB -0.070 30.307 30.300 0.129 0.000 0.889 42 R HN 0.443 nan 8.270 nan 0.000 0.452 43 R N 0.870 121.409 120.500 0.065 0.000 2.537 43 R HA 0.025 4.364 4.340 -0.002 0.000 0.280 43 R C 0.899 177.198 176.300 -0.002 0.000 1.058 43 R CA 0.007 56.122 56.100 0.026 0.000 1.057 43 R CB 0.486 30.795 30.300 0.016 0.000 0.973 43 R HN 0.241 nan 8.270 nan 0.000 0.438 44 R N 1.649 122.140 120.500 -0.015 0.000 2.293 44 R HA -0.096 4.243 4.340 -0.002 0.000 0.219 44 R C 1.935 178.201 176.300 -0.057 0.000 1.091 44 R CA 1.150 57.228 56.100 -0.038 0.000 1.004 44 R CB -0.104 30.178 30.300 -0.029 0.000 0.865 44 R HN 0.792 nan 8.270 nan 0.000 0.469 45 G N 0.804 109.575 108.800 -0.050 0.000 2.464 45 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.217 45 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.217 45 G C 0.580 175.418 174.900 -0.103 0.000 1.138 45 G CA -0.108 44.953 45.100 -0.065 0.000 0.793 45 G HN 0.237 nan 8.290 nan 0.000 0.539 46 C N 1.367 120.605 119.300 -0.102 0.000 2.741 46 C HA 0.092 4.551 4.460 -0.002 0.000 0.403 46 C C 1.691 176.514 174.990 -0.278 0.000 1.282 46 C CA -0.523 58.400 59.018 -0.158 0.000 2.053 46 C CB 0.659 28.346 27.740 -0.089 0.000 2.731 46 C HN 0.471 nan 8.230 nan 0.000 0.680 47 D N -0.101 120.003 120.400 -0.494 0.000 2.178 47 D HA -0.040 4.599 4.640 -0.002 0.000 0.202 47 D C 0.237 176.197 176.300 -0.566 0.000 0.974 47 D CA 1.288 54.789 54.000 -0.832 0.000 0.841 47 D CB 0.024 39.695 40.800 -1.882 0.000 0.953 47 D HN 0.347 nan 8.370 nan 0.000 0.478 48 L N 0.413 121.422 121.223 -0.357 0.000 2.345 48 L HA 0.332 4.671 4.340 -0.002 0.000 0.274 48 L C -0.753 175.967 176.870 -0.250 0.000 0.999 48 L CA -0.396 54.376 54.840 -0.114 0.000 0.849 48 L CB 1.840 44.050 42.059 0.253 0.000 1.220 48 L HN -0.350 nan 8.230 nan 0.000 0.422 49 S N 3.973 119.429 115.700 -0.407 0.000 2.537 49 S HA 0.724 5.193 4.470 -0.002 0.000 0.301 49 S C -0.743 173.480 174.600 -0.628 0.000 1.092 49 S CA -0.317 57.677 58.200 -0.344 0.000 1.048 49 S CB 0.610 63.699 63.200 -0.184 0.000 1.053 49 S HN 0.417 nan 8.310 nan 0.000 0.501 50 F N 4.031 123.983 119.950 0.003 0.000 2.566 50 F HA 0.349 4.877 4.527 0.001 0.000 0.347 50 F C -1.590 174.212 175.800 0.004 0.000 1.515 50 F CA -1.325 56.676 58.000 0.003 0.000 1.103 50 F CB 1.308 40.306 39.000 -0.003 0.000 1.385 50 F HN 0.423 nan 8.300 nan 0.000 0.560 51 P HA -0.146 nan 4.420 nan 0.000 0.222 51 P C 1.076 178.417 177.300 0.068 0.000 1.142 51 P CA 1.264 64.403 63.100 0.065 0.000 0.788 51 P CB 0.427 32.140 31.700 0.021 0.000 0.767 52 S N -1.503 114.247 115.700 0.084 0.000 2.540 52 S HA 0.069 4.538 4.470 -0.002 0.000 0.218 52 S C 0.852 175.495 174.600 0.071 0.000 0.977 52 S CA -0.348 57.892 58.200 0.066 0.000 0.918 52 S CB -0.409 62.824 63.200 0.054 0.000 0.806 52 S HN 0.139 nan 8.310 nan 0.000 0.496 53 N N 2.280 121.041 118.700 0.101 0.000 2.462 53 N HA 0.144 4.883 4.740 -0.002 0.000 0.242 53 N C 0.519 176.057 175.510 0.047 0.000 1.010 53 N CA 0.018 53.107 53.050 0.065 0.000 0.939 53 N CB 0.920 39.436 38.487 0.049 0.000 1.127 53 N HN 0.149 nan 8.380 nan 0.000 0.509 54 K N 3.520 123.939 120.400 0.031 0.000 2.504 54 K HA 0.091 4.410 4.320 -0.002 0.000 0.195 54 K C 1.028 177.643 176.600 0.026 0.000 1.036 54 K CA 0.518 56.823 56.287 0.030 0.000 0.984 54 K CB 0.312 32.825 32.500 0.022 0.000 0.788 54 K HN 0.573 nan 8.250 nan 0.000 0.488 55 L N 0.852 122.081 121.223 0.010 0.000 2.567 55 L HA 0.125 4.464 4.340 -0.002 0.000 0.225 55 L C -0.036 176.851 176.870 0.027 0.000 1.119 55 L CA -0.213 54.632 54.840 0.008 0.000 0.871 55 L CB 0.851 42.898 42.059 -0.021 0.000 1.036 55 L HN -0.131 nan 8.230 nan 0.000 0.459 56 V N -0.520 119.408 119.914 0.024 0.000 2.427 56 V HA 0.239 4.358 4.120 -0.002 0.000 0.286 56 V C 0.569 176.782 176.094 0.199 0.000 1.034 56 V CA -0.501 61.849 62.300 0.084 0.000 0.893 56 V CB 1.632 33.413 31.823 -0.071 0.000 0.982 56 V HN 0.079 nan 8.190 nan 0.000 0.452 57 S N 3.194 119.107 115.700 0.355 0.000 2.584 57 S HA 0.231 4.700 4.470 -0.002 0.000 0.270 57 S C 1.539 176.219 174.600 0.132 0.000 1.346 57 S CA 0.182 58.468 58.200 0.142 0.000 1.018 57 S CB 1.292 64.484 63.200 -0.014 0.000 0.899 57 S HN 1.050 nan 8.310 nan 0.000 0.542 58 G N 0.881 109.726 108.800 0.075 0.000 2.476 58 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.218 58 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.218 58 G C 0.023 174.969 174.900 0.076 0.000 1.164 58 G CA 0.845 45.985 45.100 0.066 0.000 0.768 58 G HN 0.681 nan 8.290 nan 0.000 0.560 59 D N -1.371 119.067 120.400 0.063 0.000 2.408 59 D HA 0.216 4.855 4.640 -0.002 0.000 0.261 59 D C 0.272 176.615 176.300 0.073 0.000 1.190 59 D CA -0.472 53.567 54.000 0.065 0.000 0.910 59 D CB 0.993 41.810 40.800 0.030 0.000 1.097 59 D HN 0.119 nan 8.370 nan 0.000 0.522 60 H N 1.092 120.192 119.070 0.050 0.000 2.343 60 H HA 0.017 4.571 4.556 -0.003 0.000 0.303 60 H C 0.712 176.070 175.328 0.049 0.000 1.068 60 H CA 1.123 57.198 56.048 0.044 0.000 1.359 60 H CB 0.828 30.616 29.762 0.043 0.000 1.402 60 H HN 0.579 nan 8.280 nan 0.000 0.515 61 C N -0.190 119.250 119.300 0.233 0.000 3.275 61 C HA 0.684 5.143 4.460 -0.002 0.000 0.340 61 C C -1.276 173.814 174.990 0.167 0.000 1.366 61 C CA -1.176 57.950 59.018 0.180 0.000 1.227 61 C CB 2.241 30.121 27.740 0.233 0.000 1.512 61 C HN 0.617 nan 8.230 nan 0.000 0.461 62 R N 1.042 121.634 120.500 0.153 0.000 2.604 62 R HA 0.832 5.171 4.340 -0.002 0.000 0.281 62 R C -1.695 174.727 176.300 0.204 0.000 1.020 62 R CA -0.747 55.457 56.100 0.173 0.000 0.899 62 R CB 1.356 31.730 30.300 0.122 0.000 1.205 62 R HN 0.793 nan 8.270 nan 0.000 0.450 63 I N 2.720 123.465 120.570 0.292 0.000 2.336 63 I HA 0.407 4.575 4.170 -0.002 0.000 0.292 63 I C -0.535 175.777 176.117 0.327 0.000 0.991 63 I CA -1.250 60.235 61.300 0.308 0.000 1.227 63 I CB 2.022 40.243 38.000 0.368 0.000 1.366 63 I HN 0.334 nan 8.210 nan 0.000 0.466 64 V N 6.718 126.752 119.914 0.199 0.000 2.638 64 V HA 0.381 4.500 4.120 -0.002 0.000 0.306 64 V C -0.382 175.638 176.094 -0.123 0.000 1.052 64 V CA -0.830 61.517 62.300 0.078 0.000 0.885 64 V CB 2.421 34.270 31.823 0.042 0.000 0.999 64 V HN 0.479 nan 8.190 nan 0.000 0.424 65 V N 2.938 122.612 119.914 -0.400 0.000 2.483 65 V HA 0.559 4.678 4.120 -0.002 0.000 0.295 65 V C -0.665 175.203 176.094 -0.375 0.000 1.035 65 V CA -0.248 61.666 62.300 -0.642 0.000 0.896 65 V CB 1.831 32.722 31.823 -1.553 0.000 0.986 65 V HN 0.999 nan 8.190 nan 0.000 0.447 66 D N 4.180 124.425 120.400 -0.259 0.000 2.295 66 D HA 0.244 4.883 4.640 -0.002 0.000 0.248 66 D C 0.856 177.056 176.300 -0.165 0.000 1.154 66 D CA -0.142 53.760 54.000 -0.164 0.000 0.857 66 D CB 1.972 42.709 40.800 -0.105 0.000 1.117 66 D HN 0.686 nan 8.370 nan 0.000 0.468 67 E N 3.106 123.225 120.200 -0.135 0.000 2.077 67 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 67 E C 1.626 178.180 176.600 -0.077 0.000 0.989 67 E CA 1.137 57.471 56.400 -0.110 0.000 0.800 67 E CB 0.005 29.658 29.700 -0.078 0.000 0.746 67 E HN 0.534 nan 8.360 nan 0.000 0.452 68 K N 0.624 120.986 120.400 -0.062 0.000 1.980 68 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 68 K C 2.305 178.879 176.600 -0.045 0.000 1.043 68 K CA 1.730 57.989 56.287 -0.045 0.000 0.938 68 K CB -0.218 32.261 32.500 -0.036 0.000 0.724 68 K HN 0.221 nan 8.250 nan 0.000 0.438 69 S N -1.116 114.555 115.700 -0.048 0.000 2.414 69 S HA 0.075 4.544 4.470 -0.002 0.000 0.227 69 S C 1.511 176.080 174.600 -0.051 0.000 1.022 69 S CA 0.943 59.118 58.200 -0.042 0.000 0.958 69 S CB -0.077 63.100 63.200 -0.038 0.000 0.797 69 S HN 0.703 nan 8.310 nan 0.000 0.493 70 G N 0.615 109.369 108.800 -0.077 0.000 2.157 70 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.239 70 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.239 70 G C -0.183 174.661 174.900 -0.093 0.000 0.982 70 G CA 0.076 45.121 45.100 -0.091 0.000 0.650 70 G HN 0.628 nan 8.290 nan 0.000 0.527 71 Q N 0.012 119.763 119.800 -0.082 0.000 2.327 71 Q HA 0.528 4.867 4.340 -0.002 0.000 0.254 71 Q C 0.020 175.964 176.000 -0.093 0.000 0.952 71 Q CA -0.251 55.514 55.803 -0.063 0.000 0.884 71 Q CB 2.281 30.995 28.738 -0.040 0.000 1.224 71 Q HN 0.202 nan 8.270 nan 0.000 0.422 72 V N 2.201 122.086 119.914 -0.050 0.000 2.483 72 V HA 0.447 4.566 4.120 -0.002 0.000 0.295 72 V C 0.035 176.141 176.094 0.019 0.000 1.035 72 V CA -0.366 61.913 62.300 -0.034 0.000 0.896 72 V CB 1.779 33.648 31.823 0.077 0.000 0.986 72 V HN 0.803 nan 8.190 nan 0.000 0.447 73 T N 4.886 119.458 114.554 0.030 0.000 2.906 73 T HA 0.660 5.009 4.350 -0.002 0.000 0.295 73 T C -1.101 173.652 174.700 0.089 0.000 1.075 73 T CA -0.472 61.657 62.100 0.049 0.000 1.005 73 T CB 1.978 70.861 68.868 0.025 0.000 1.136 73 T HN 0.562 nan 8.240 nan 0.000 0.498 74 L N 1.775 123.049 121.223 0.085 0.000 2.381 74 L HA 0.641 4.980 4.340 -0.002 0.000 0.274 74 L C -0.713 176.208 176.870 0.084 0.000 0.988 74 L CA -0.476 54.427 54.840 0.106 0.000 0.824 74 L CB 1.470 43.594 42.059 0.109 0.000 1.263 74 L HN 0.649 nan 8.230 nan 0.000 0.410 75 E N 3.447 123.700 120.200 0.088 0.000 2.165 75 E HA 0.178 4.527 4.350 -0.002 0.000 0.266 75 E C -1.412 175.229 176.600 0.067 0.000 0.889 75 E CA -0.726 55.713 56.400 0.065 0.000 0.756 75 E CB 1.536 31.268 29.700 0.053 0.000 1.131 75 E HN 0.679 nan 8.360 nan 0.000 0.411 76 D N 2.590 123.019 120.400 0.050 0.000 2.312 76 D HA 0.063 4.702 4.640 -0.002 0.000 0.252 76 D C 0.402 176.695 176.300 -0.010 0.000 1.150 76 D CA 0.065 54.083 54.000 0.030 0.000 0.870 76 D CB 0.992 41.804 40.800 0.019 0.000 1.153 76 D HN 0.428 nan 8.370 nan 0.000 0.457 77 T N -0.374 114.154 114.554 -0.043 0.000 3.170 77 T HA 0.207 4.556 4.350 -0.002 0.000 0.288 77 T C 0.570 175.193 174.700 -0.129 0.000 0.992 77 T CA -0.265 61.802 62.100 -0.056 0.000 0.909 77 T CB -0.366 68.492 68.868 -0.016 0.000 1.133 77 T HN 0.287 nan 8.240 nan 0.000 0.530 78 S N 1.225 116.763 115.700 -0.270 0.000 2.655 78 S HA 0.348 4.817 4.470 -0.002 0.000 0.265 78 S C 1.547 176.017 174.600 -0.216 0.000 1.240 78 S CA 0.228 58.179 58.200 -0.415 0.000 0.986 78 S CB 1.021 63.549 63.200 -1.121 0.000 0.985 78 S HN 0.437 nan 8.310 nan 0.000 0.562 79 T N -2.520 111.935 114.554 -0.164 0.000 3.081 79 T HA 0.159 4.508 4.350 -0.002 0.000 0.255 79 T C 1.101 175.765 174.700 -0.060 0.000 1.113 79 T CA 0.660 62.711 62.100 -0.081 0.000 1.082 79 T CB -0.376 68.465 68.868 -0.045 0.000 0.939 79 T HN 0.460 nan 8.240 nan 0.000 0.506 80 S N -0.294 115.365 115.700 -0.069 0.000 2.733 80 S HA 0.612 5.081 4.470 -0.002 0.000 0.247 80 S C 0.758 175.352 174.600 -0.009 0.000 1.043 80 S CA -0.082 58.105 58.200 -0.021 0.000 1.066 80 S CB 0.832 64.040 63.200 0.013 0.000 1.045 80 S HN 1.127 nan 8.310 nan 0.000 0.586 81 G N 0.929 109.700 108.800 -0.048 0.000 2.603 81 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.686 81 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.686 81 G C -0.797 174.173 174.900 0.118 0.000 1.286 81 G CA -0.669 44.432 45.100 0.002 0.000 0.871 81 G HN 0.174 nan 8.290 nan 0.000 0.568 82 T N 0.134 114.761 114.554 0.123 0.000 2.848 82 T HA 0.606 4.954 4.350 -0.002 0.000 0.285 82 T C 0.156 174.906 174.700 0.084 0.000 0.995 82 T CA -0.358 61.841 62.100 0.165 0.000 0.970 82 T CB 1.883 70.863 68.868 0.187 0.000 0.976 82 T HN 0.973 nan 8.240 nan 0.000 0.441 83 V N 4.616 124.566 119.914 0.059 0.000 2.539 83 V HA 0.580 4.699 4.120 -0.002 0.000 0.292 83 V C -0.184 175.931 176.094 0.034 0.000 1.045 83 V CA -0.661 61.662 62.300 0.039 0.000 0.945 83 V CB 1.327 33.165 31.823 0.025 0.000 0.993 83 V HN 0.763 nan 8.190 nan 0.000 0.464 84 I N 3.361 123.950 120.570 0.033 0.000 2.512 84 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 84 I C -0.490 175.643 176.117 0.026 0.000 1.069 84 I CA -0.487 60.831 61.300 0.031 0.000 1.056 84 I CB 1.937 39.959 38.000 0.037 0.000 1.229 84 I HN 0.608 nan 8.210 nan 0.000 0.429 85 N N 6.245 124.959 118.700 0.023 0.000 2.444 85 N HA 0.297 5.036 4.740 -0.002 0.000 0.271 85 N C -0.915 174.604 175.510 0.015 0.000 1.069 85 N CA -0.140 52.923 53.050 0.022 0.000 0.965 85 N CB 0.903 39.403 38.487 0.023 0.000 1.092 85 N HN 0.547 nan 8.380 nan 0.000 0.476 86 K N 4.189 124.595 120.400 0.010 0.000 2.468 86 K HA 0.344 4.663 4.320 -0.002 0.000 0.252 86 K C -1.487 175.096 176.600 -0.029 0.000 0.932 86 K CA -0.700 55.583 56.287 -0.006 0.000 0.794 86 K CB 0.909 33.410 32.500 0.003 0.000 1.241 86 K HN 0.463 nan 8.250 nan 0.000 0.428 87 L N 3.996 125.179 121.223 -0.067 0.000 2.257 87 L HA 0.463 4.802 4.340 -0.002 0.000 0.290 87 L C -0.081 176.726 176.870 -0.104 0.000 1.044 87 L CA -0.757 54.002 54.840 -0.136 0.000 0.810 87 L CB 0.995 42.894 42.059 -0.266 0.000 1.193 87 L HN 0.538 nan 8.230 nan 0.000 0.425 88 K N 2.721 123.074 120.400 -0.078 0.000 2.164 88 K HA 0.616 4.934 4.320 -0.002 0.000 0.258 88 K C -1.111 175.456 176.600 -0.055 0.000 0.951 88 K CA -0.625 55.632 56.287 -0.049 0.000 0.844 88 K CB 2.098 34.585 32.500 -0.022 0.000 1.099 88 K HN 0.382 nan 8.250 nan 0.000 0.435 89 V N 4.331 124.223 119.914 -0.037 0.000 2.370 89 V HA 0.263 4.382 4.120 -0.002 0.000 0.283 89 V C -0.584 175.505 176.094 -0.007 0.000 1.023 89 V CA -0.919 61.367 62.300 -0.022 0.000 0.857 89 V CB 1.410 33.226 31.823 -0.011 0.000 0.985 89 V HN 0.497 nan 8.190 nan 0.000 0.443 90 V N 5.931 125.845 119.914 0.000 0.000 2.328 90 V HA 0.429 4.548 4.120 -0.002 0.000 0.278 90 V C -0.030 176.069 176.094 0.007 0.000 1.021 90 V CA -0.761 61.539 62.300 0.001 0.000 0.838 90 V CB 1.008 32.830 31.823 -0.000 0.000 0.999 90 V HN 0.859 nan 8.190 nan 0.000 0.447 91 K N 4.787 125.190 120.400 0.005 0.000 2.425 91 K HA 0.487 4.806 4.320 -0.002 0.000 0.259 91 K C -0.193 176.410 176.600 0.004 0.000 0.978 91 K CA -0.919 55.373 56.287 0.008 0.000 0.883 91 K CB 1.298 33.804 32.500 0.010 0.000 1.110 91 K HN 0.336 nan 8.250 nan 0.000 0.436 92 K N 2.078 122.480 120.400 0.004 0.000 3.156 92 K HA -0.244 4.075 4.320 -0.002 0.000 0.266 92 K C -0.467 176.132 176.600 -0.002 0.000 0.966 92 K CA 1.171 57.458 56.287 0.001 0.000 0.719 92 K CB -1.474 31.027 32.500 0.002 0.000 1.333 92 K HN 0.990 nan 8.250 nan 0.000 0.468 93 Q N -2.568 117.229 119.800 -0.004 0.000 2.590 93 Q HA 0.504 4.843 4.340 -0.002 0.000 0.295 93 Q C -0.699 175.294 176.000 -0.011 0.000 0.973 93 Q CA -1.016 54.782 55.803 -0.007 0.000 0.768 93 Q CB 1.650 30.385 28.738 -0.006 0.000 1.479 93 Q HN 0.029 nan 8.270 nan 0.000 0.419 94 T N -0.573 113.973 114.554 -0.014 0.000 2.922 94 T HA 0.598 4.947 4.350 -0.002 0.000 0.285 94 T C -1.043 173.645 174.700 -0.020 0.000 1.005 94 T CA -0.226 61.863 62.100 -0.020 0.000 1.061 94 T CB 1.020 69.876 68.868 -0.019 0.000 1.007 94 T HN 0.666 nan 8.240 nan 0.000 0.502 95 C N 6.016 125.299 119.300 -0.029 0.000 3.090 95 C HA 0.708 5.167 4.460 -0.002 0.000 0.347 95 C C -2.400 172.565 174.990 -0.041 0.000 1.147 95 C CA -1.240 57.761 59.018 -0.028 0.000 1.305 95 C CB 1.152 28.878 27.740 -0.023 0.000 1.692 95 C HN 0.971 nan 8.230 nan 0.000 0.506 96 P HA 0.379 nan 4.420 nan 0.000 0.271 96 P C -1.413 175.854 177.300 -0.055 0.000 1.218 96 P CA -0.145 62.931 63.100 -0.040 0.000 0.780 96 P CB 0.854 32.544 31.700 -0.018 0.000 0.901 97 L N 2.368 123.536 121.223 -0.092 0.000 2.376 97 L HA 0.300 4.638 4.340 -0.002 0.000 0.275 97 L C 0.243 177.091 176.870 -0.037 0.000 0.987 97 L CA -0.592 54.166 54.840 -0.137 0.000 0.828 97 L CB 1.869 43.696 42.059 -0.386 0.000 1.249 97 L HN 0.575 nan 8.230 nan 0.000 0.409 98 Q N 2.208 122.062 119.800 0.090 0.000 2.351 98 Q HA 0.456 4.795 4.340 -0.002 0.000 0.273 98 Q C -0.864 175.320 176.000 0.306 0.000 1.077 98 Q CA -0.806 55.107 55.803 0.182 0.000 0.843 98 Q CB 1.890 30.688 28.738 0.099 0.000 1.367 98 Q HN 0.413 nan 8.270 nan 0.000 0.449 99 T N 1.137 115.827 114.554 0.227 0.000 2.908 99 T HA 0.318 4.667 4.350 -0.002 0.000 0.301 99 T C 1.013 175.753 174.700 0.066 0.000 1.019 99 T CA 1.445 63.587 62.100 0.069 0.000 1.152 99 T CB 0.066 68.916 68.868 -0.031 0.000 0.966 99 T HN 0.962 nan 8.240 nan 0.000 0.540 100 G N 3.621 112.449 108.800 0.047 0.000 2.284 100 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 100 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 100 G C -0.100 174.848 174.900 0.081 0.000 1.009 100 G CA -0.360 44.768 45.100 0.046 0.000 0.625 100 G HN 0.663 nan 8.290 nan 0.000 0.501 101 D N 0.517 120.996 120.400 0.131 0.000 2.423 101 D HA 0.446 5.085 4.640 -0.002 0.000 0.238 101 D C 0.366 176.738 176.300 0.120 0.000 1.142 101 D CA 0.327 54.401 54.000 0.123 0.000 0.884 101 D CB 1.736 42.612 40.800 0.127 0.000 1.199 101 D HN 0.244 nan 8.370 nan 0.000 0.438 102 V N 3.380 123.352 119.914 0.096 0.000 2.409 102 V HA 0.226 4.345 4.120 -0.002 0.000 0.291 102 V C -0.021 176.095 176.094 0.036 0.000 1.020 102 V CA -0.871 61.448 62.300 0.031 0.000 0.848 102 V CB 1.619 33.423 31.823 -0.032 0.000 0.990 102 V HN 0.326 nan 8.190 nan 0.000 0.430 103 I N 5.115 125.695 120.570 0.016 0.000 2.325 103 I HA 0.328 4.497 4.170 -0.002 0.000 0.291 103 I C -0.604 175.515 176.117 0.003 0.000 1.019 103 I CA -0.430 60.909 61.300 0.065 0.000 1.302 103 I CB 0.642 38.689 38.000 0.078 0.000 1.401 103 I HN 0.524 nan 8.210 nan 0.000 0.485 104 Y N 6.070 126.424 120.300 0.089 0.000 2.491 104 Y HA 0.317 4.865 4.550 -0.002 0.000 0.334 104 Y C 1.183 177.158 175.900 0.126 0.000 0.969 104 Y CA -0.430 57.744 58.100 0.123 0.000 1.241 104 Y CB 1.237 39.766 38.460 0.115 0.000 1.105 104 Y HN 0.446 nan 8.280 nan 0.000 0.503 105 L N 2.213 123.581 121.223 0.242 0.000 2.217 105 L HA 0.016 4.355 4.340 -0.002 0.000 0.211 105 L C -0.083 176.902 176.870 0.192 0.000 1.107 105 L CA 0.668 55.616 54.840 0.180 0.000 0.783 105 L CB -0.056 42.096 42.059 0.155 0.000 0.919 105 L HN 0.278 nan 8.230 nan 0.000 0.442 106 V N -1.143 118.920 119.914 0.249 0.000 2.623 106 V HA 0.323 4.442 4.120 -0.002 0.000 0.304 106 V C -1.512 174.787 176.094 0.342 0.000 1.054 106 V CA -0.751 61.688 62.300 0.230 0.000 0.882 106 V CB 2.007 33.933 31.823 0.172 0.000 1.002 106 V HN -0.019 nan 8.190 nan 0.000 0.424 107 Y N 5.346 125.725 120.300 0.131 0.000 2.373 107 Y HA 0.767 5.315 4.550 -0.002 0.000 0.336 107 Y C -0.494 175.422 175.900 0.027 0.000 0.979 107 Y CA -0.928 57.210 58.100 0.063 0.000 1.080 107 Y CB 1.637 40.053 38.460 -0.074 0.000 1.190 107 Y HN 0.519 nan 8.280 nan 0.000 0.446 108 R N 6.195 126.310 120.500 -0.643 0.000 2.473 108 R HA 0.281 4.620 4.340 -0.002 0.000 0.303 108 R C 0.352 176.196 176.300 -0.759 0.000 1.002 108 R CA -0.610 55.169 56.100 -0.535 0.000 0.884 108 R CB 1.894 32.102 30.300 -0.152 0.000 1.173 108 R HN 0.886 nan 8.270 nan 0.000 0.464 109 K N 0.877 120.806 120.400 -0.785 0.000 2.002 109 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 109 K C 1.507 177.978 176.600 -0.214 0.000 1.048 109 K CA 1.631 57.647 56.287 -0.451 0.000 0.930 109 K CB 0.076 32.466 32.500 -0.184 0.000 0.714 109 K HN 0.248 nan 8.250 nan 0.000 0.438 110 N N 1.533 120.139 118.700 -0.156 0.000 2.166 110 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 110 N C -0.425 175.043 175.510 -0.070 0.000 1.019 110 N CA 1.258 54.259 53.050 -0.082 0.000 0.856 110 N CB 0.196 38.651 38.487 -0.053 0.000 0.993 110 N HN 0.156 nan 8.380 nan 0.000 0.426 111 E N -0.327 119.826 120.200 -0.078 0.000 2.873 111 E HA 0.236 4.585 4.350 -0.002 0.000 0.232 111 E C -2.084 174.457 176.600 -0.097 0.000 1.123 111 E CA -1.584 54.781 56.400 -0.058 0.000 0.809 111 E CB 1.855 31.596 29.700 0.069 0.000 1.366 111 E HN 0.280 nan 8.360 nan 0.000 0.400 112 P HA -0.133 nan 4.420 nan 0.000 0.234 112 P C 0.196 177.454 177.300 -0.071 0.000 1.167 112 P CA 0.771 63.838 63.100 -0.055 0.000 0.763 112 P CB 0.519 32.213 31.700 -0.010 0.000 0.835 113 E N -0.601 119.478 120.200 -0.203 0.000 2.204 113 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 113 E C 1.607 178.046 176.600 -0.269 0.000 0.990 113 E CA 1.065 57.300 56.400 -0.276 0.000 0.821 113 E CB -0.874 28.566 29.700 -0.433 0.000 0.750 113 E HN 0.514 nan 8.360 nan 0.000 0.477 114 H N 0.020 119.094 119.070 0.006 0.000 2.539 114 H HA 0.195 4.750 4.556 -0.002 0.000 0.269 114 H C -0.005 175.351 175.328 0.046 0.000 0.980 114 H CA -0.118 55.939 56.048 0.016 0.000 1.152 114 H CB -0.123 29.639 29.762 0.000 0.000 1.407 114 H HN 0.020 nan 8.280 nan 0.000 0.564 115 N N 1.078 119.858 118.700 0.135 0.000 2.479 115 N HA 0.039 4.778 4.740 -0.002 0.000 0.257 115 N C -0.211 175.391 175.510 0.154 0.000 1.232 115 N CA 0.055 53.229 53.050 0.206 0.000 0.920 115 N CB 1.598 40.261 38.487 0.294 0.000 1.105 115 N HN -0.111 nan 8.380 nan 0.000 0.444 116 V N 1.192 121.214 119.914 0.180 0.000 2.340 116 V HA 0.566 4.685 4.120 -0.002 0.000 0.277 116 V C -0.304 175.816 176.094 0.044 0.000 1.017 116 V CA -0.760 61.596 62.300 0.094 0.000 0.820 116 V CB 0.775 32.689 31.823 0.152 0.000 1.028 116 V HN 0.773 nan 8.190 nan 0.000 0.436 117 A N 4.432 127.142 122.820 -0.183 0.000 2.337 117 A HA 0.924 5.242 4.320 -0.002 0.000 0.329 117 A C -1.547 175.792 177.584 -0.408 0.000 1.146 117 A CA -0.458 51.328 52.037 -0.418 0.000 0.800 117 A CB 1.164 19.675 19.000 -0.814 0.000 1.220 117 A HN 0.655 nan 8.150 nan 0.000 0.472 118 Y N 0.922 121.093 120.300 -0.215 0.000 2.373 118 Y HA 0.457 5.006 4.550 -0.002 0.000 0.336 118 Y C -0.294 175.563 175.900 -0.072 0.000 0.979 118 Y CA -0.601 57.439 58.100 -0.100 0.000 1.080 118 Y CB 2.107 40.545 38.460 -0.038 0.000 1.190 118 Y HN 0.678 nan 8.280 nan 0.000 0.446 119 L N 5.301 126.570 121.223 0.077 0.000 2.319 119 L HA 0.337 4.676 4.340 -0.002 0.000 0.280 119 L C -1.136 175.811 176.870 0.130 0.000 1.099 119 L CA -0.382 54.496 54.840 0.064 0.000 0.828 119 L CB 0.035 42.097 42.059 0.005 0.000 1.150 119 L HN 0.589 nan 8.230 nan 0.000 0.442 120 Y N 4.855 125.174 120.300 0.032 0.000 2.361 120 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 120 Y C -0.791 175.119 175.900 0.017 0.000 1.101 120 Y CA -0.481 57.635 58.100 0.027 0.000 1.137 120 Y CB 1.120 39.590 38.460 0.018 0.000 1.207 120 Y HN 0.738 nan 8.280 nan 0.000 0.463 121 E N 3.488 123.007 120.200 -1.136 0.000 2.291 121 E HA 0.260 4.609 4.350 -0.002 0.000 0.276 121 E C -1.350 174.710 176.600 -0.899 0.000 0.896 121 E CA -0.848 55.032 56.400 -0.868 0.000 0.774 121 E CB 1.686 31.176 29.700 -0.350 0.000 1.227 121 E HN 0.717 nan 8.360 nan 0.000 0.413 122 S N 2.295 117.617 115.700 -0.631 0.000 2.592 122 S HA 0.300 4.769 4.470 -0.002 0.000 0.271 122 S C 0.694 175.213 174.600 -0.135 0.000 1.326 122 S CA -0.552 57.512 58.200 -0.227 0.000 1.024 122 S CB 0.823 64.019 63.200 -0.007 0.000 0.921 122 S HN 0.591 nan 8.310 nan 0.000 0.527 123 L N 1.179 122.364 121.223 -0.063 0.000 2.638 123 L HA 0.162 4.501 4.340 -0.002 0.000 0.232 123 L C 1.128 177.986 176.870 -0.019 0.000 1.099 123 L CA -0.121 54.693 54.840 -0.044 0.000 0.883 123 L CB -0.047 41.993 42.059 -0.032 0.000 1.136 123 L HN 0.642 nan 8.230 nan 0.000 0.492 124 S N 0.000 115.698 115.700 -0.003 0.000 2.498 124 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 124 S CA 0.000 58.203 58.200 0.005 0.000 1.107 124 S CB 0.000 63.211 63.200 0.018 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517