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 2qto_1_A DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAVLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRCVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.563 177.584 -0.035 0.000 1.274 23 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 23 A CB 0.000 18.859 19.000 -0.234 0.000 0.831 24 L N -0.650 120.517 121.223 -0.094 0.000 2.453 24 L HA 0.247 4.587 4.340 -0.000 0.000 0.190 24 L C 2.373 179.303 176.870 0.100 0.000 1.093 24 L CA 1.944 56.780 54.840 -0.007 0.000 0.834 24 L CB -0.816 41.229 42.059 -0.025 0.000 1.090 24 L HN 0.960 nan 8.230 nan 0.000 0.489 25 H N -2.101 117.002 119.070 0.056 0.000 2.353 25 H HA -0.285 4.271 4.556 -0.000 0.000 0.298 25 H C 1.958 177.416 175.328 0.217 0.000 1.103 25 H CA 2.017 58.108 56.048 0.071 0.000 1.293 25 H CB -0.950 28.803 29.762 -0.016 0.000 1.372 25 H HN 0.564 nan 8.280 nan 0.000 0.501 26 W N 1.488 123.147 121.300 0.598 0.000 2.467 26 W HA -0.072 4.588 4.660 -0.000 0.000 0.275 26 W C 2.988 179.531 176.519 0.040 0.000 1.239 26 W CA 0.983 58.459 57.345 0.219 0.000 1.266 26 W CB 0.243 29.826 29.460 0.204 0.000 1.112 26 W HN 0.381 nan 8.180 nan 0.000 0.576 27 R N -0.567 120.087 120.500 0.256 0.000 2.175 27 R HA 0.241 4.581 4.340 -0.000 0.000 0.202 27 R C 1.724 178.053 176.300 0.048 0.000 1.018 27 R CA 0.950 57.101 56.100 0.085 0.000 1.029 27 R CB -1.179 29.157 30.300 0.059 0.000 0.959 27 R HN 0.135 nan 8.270 nan 0.000 0.480 28 A N 1.101 123.968 122.820 0.078 0.000 1.930 28 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 28 A C 2.726 180.323 177.584 0.022 0.000 1.175 28 A CA 1.711 53.773 52.037 0.043 0.000 0.627 28 A CB -0.688 18.345 19.000 0.055 0.000 0.815 28 A HN 0.817 nan 8.150 nan 0.000 0.443 29 A N -0.342 122.506 122.820 0.047 0.000 1.855 29 A HA 0.158 4.478 4.320 -0.000 0.000 0.215 29 A C 2.456 180.002 177.584 -0.063 0.000 1.191 29 A CA 1.821 53.860 52.037 0.003 0.000 0.613 29 A CB -1.514 17.516 19.000 0.051 0.000 0.829 29 A HN 0.776 nan 8.150 nan 0.000 0.442 30 G N -0.577 108.175 108.800 -0.080 0.000 2.475 30 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.220 30 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.220 30 G C 1.599 176.441 174.900 -0.097 0.000 1.125 30 G CA 1.534 46.562 45.100 -0.121 0.000 0.755 30 G HN 0.841 nan 8.290 nan 0.000 0.565 31 A N 0.696 123.475 122.820 -0.068 0.000 1.970 31 A HA 0.509 4.829 4.320 -0.000 0.000 0.216 31 A C 2.721 180.262 177.584 -0.071 0.000 1.170 31 A CA 1.642 53.642 52.037 -0.062 0.000 0.645 31 A CB -0.455 18.520 19.000 -0.041 0.000 0.816 31 A HN 0.667 nan 8.150 nan 0.000 0.447 32 A N 0.053 122.828 122.820 -0.075 0.000 1.969 32 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 32 A C 2.388 179.894 177.584 -0.131 0.000 1.169 32 A CA 2.290 54.273 52.037 -0.091 0.000 0.635 32 A CB -1.200 17.749 19.000 -0.085 0.000 0.810 32 A HN 0.709 nan 8.150 nan 0.000 0.445 33 T N -2.973 111.490 114.554 -0.151 0.000 2.904 33 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 33 T C 1.623 176.240 174.700 -0.138 0.000 1.059 33 T CA 1.330 63.320 62.100 -0.184 0.000 1.137 33 T CB -0.552 68.198 68.868 -0.197 0.000 0.879 33 T HN 0.059 nan 8.240 nan 0.000 0.467 34 V N 1.061 120.909 119.914 -0.110 0.000 2.515 34 V HA 0.049 4.169 4.120 -0.000 0.000 0.250 34 V C 2.557 178.600 176.094 -0.085 0.000 1.058 34 V CA 1.205 63.451 62.300 -0.090 0.000 1.064 34 V CB -0.687 31.090 31.823 -0.077 0.000 0.675 34 V HN 0.412 nan 8.190 nan 0.000 0.461 35 L N -0.835 120.335 121.223 -0.087 0.000 2.156 35 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 35 L C 2.234 179.052 176.870 -0.087 0.000 1.095 35 L CA 1.051 55.844 54.840 -0.078 0.000 0.770 35 L CB -0.097 41.920 42.059 -0.070 0.000 0.914 35 L HN 0.306 nan 8.230 nan 0.000 0.439 36 L N -1.161 119.996 121.223 -0.111 0.000 2.056 36 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 36 L C 2.304 179.117 176.870 -0.096 0.000 1.078 36 L CA 1.634 56.403 54.840 -0.118 0.000 0.749 36 L CB -0.453 41.499 42.059 -0.179 0.000 0.901 36 L HN -0.008 nan 8.230 nan 0.000 0.433 37 V N -0.062 119.796 119.914 -0.094 0.000 2.332 37 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 37 V C 2.500 178.548 176.094 -0.077 0.000 1.055 37 V CA 2.193 64.447 62.300 -0.077 0.000 1.038 37 V CB -0.443 31.336 31.823 -0.073 0.000 0.651 37 V HN 0.437 nan 8.190 nan 0.000 0.450 38 I N -0.521 120.001 120.570 -0.079 0.000 2.127 38 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 38 I C 2.376 178.451 176.117 -0.071 0.000 1.075 38 I CA 1.521 62.774 61.300 -0.078 0.000 1.334 38 I CB -0.575 37.384 38.000 -0.069 0.000 1.040 38 I HN 0.142 nan 8.210 nan 0.000 0.405 39 V N 1.094 120.971 119.914 -0.062 0.000 2.407 39 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 39 V C 2.381 178.452 176.094 -0.038 0.000 1.055 39 V CA 1.566 63.837 62.300 -0.047 0.000 1.049 39 V CB -0.489 31.303 31.823 -0.051 0.000 0.662 39 V HN 0.352 nan 8.190 nan 0.000 0.455 40 L N -0.728 120.466 121.223 -0.049 0.000 1.976 40 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 40 L C 2.460 179.331 176.870 0.001 0.000 1.071 40 L CA 1.795 56.617 54.840 -0.030 0.000 0.746 40 L CB -0.708 41.331 42.059 -0.034 0.000 0.890 40 L HN 0.292 nan 8.230 nan 0.000 0.432 41 L N -0.261 120.923 121.223 -0.063 0.000 2.042 41 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 41 L C 2.878 179.641 176.870 -0.178 0.000 1.076 41 L CA 1.291 56.024 54.840 -0.179 0.000 0.749 41 L CB -0.846 41.043 42.059 -0.283 0.000 0.893 41 L HN 0.270 nan 8.230 nan 0.000 0.432 42 A N 0.349 123.114 122.820 -0.093 0.000 1.930 42 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 42 A C 2.418 180.056 177.584 0.090 0.000 1.175 42 A CA 1.589 53.614 52.037 -0.021 0.000 0.627 42 A CB -1.129 17.854 19.000 -0.027 0.000 0.815 42 A HN 0.433 nan 8.150 nan 0.000 0.443 43 G N -0.654 108.206 108.800 0.101 0.000 2.404 43 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 43 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 43 G C 1.816 176.912 174.900 0.328 0.000 1.174 43 G CA 1.252 46.462 45.100 0.184 0.000 0.780 43 G HN 0.475 nan 8.290 nan 0.000 0.537 44 S N 0.236 116.148 115.700 0.353 0.000 2.353 44 S HA -0.142 4.327 4.470 -0.000 0.000 0.222 44 S C 2.114 177.056 174.600 0.570 0.000 1.035 44 S CA 1.317 59.816 58.200 0.498 0.000 1.025 44 S CB -0.447 63.067 63.200 0.524 0.000 0.902 44 S HN 0.424 nan 8.310 nan 0.000 0.440 45 Y N 0.501 120.949 120.300 0.247 0.000 2.509 45 Y HA 0.190 4.740 4.550 -0.000 0.000 0.293 45 Y C 1.906 177.959 175.900 0.255 0.000 1.133 45 Y CA -0.422 57.860 58.100 0.303 0.000 1.283 45 Y CB -0.470 38.029 38.460 0.065 0.000 1.001 45 Y HN 0.160 nan 8.280 nan 0.000 0.555 46 L N -0.722 120.696 121.223 0.324 0.000 2.202 46 L HA 0.128 4.467 4.340 -0.000 0.000 0.205 46 L C 2.351 179.320 176.870 0.164 0.000 1.083 46 L CA 1.345 56.306 54.840 0.202 0.000 0.790 46 L CB -0.757 41.385 42.059 0.138 0.000 0.942 46 L HN 0.058 nan 8.230 nan 0.000 0.452 47 A N -1.206 121.728 122.820 0.190 0.000 1.930 47 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 47 A C 2.241 179.825 177.584 -0.000 0.000 1.175 47 A CA 1.771 53.860 52.037 0.087 0.000 0.627 47 A CB -0.902 18.141 19.000 0.072 0.000 0.815 47 A HN 0.230 nan 8.150 nan 0.000 0.443 48 V N 0.732 120.659 119.914 0.021 0.000 2.233 48 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 48 V C 2.552 178.595 176.094 -0.085 0.000 1.050 48 V CA 2.098 64.330 62.300 -0.114 0.000 1.010 48 V CB -0.960 30.666 31.823 -0.330 0.000 0.637 48 V HN 0.762 nan 8.190 nan 0.000 0.444 49 L N 0.959 122.180 121.223 -0.003 0.000 2.353 49 L HA 0.089 4.429 4.340 -0.000 0.000 0.220 49 L C 2.134 179.028 176.870 0.039 0.000 1.133 49 L CA 2.054 56.905 54.840 0.019 0.000 0.798 49 L CB -1.680 40.423 42.059 0.073 0.000 0.922 49 L HN 0.142 nan 8.230 nan 0.000 0.445 50 A N -0.785 122.067 122.820 0.053 0.000 1.975 50 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 50 A C 2.173 179.778 177.584 0.036 0.000 1.170 50 A CA 1.094 53.187 52.037 0.092 0.000 0.656 50 A CB -0.211 18.868 19.000 0.132 0.000 0.821 50 A HN 0.525 nan 8.150 nan 0.000 0.449 51 E N -1.095 119.088 120.200 -0.028 0.000 2.372 51 E HA 0.046 4.396 4.350 -0.000 0.000 0.201 51 E C 2.014 178.564 176.600 -0.083 0.000 0.938 51 E CA -0.058 56.299 56.400 -0.071 0.000 0.944 51 E CB -0.057 29.562 29.700 -0.135 0.000 0.937 51 E HN 0.532 nan 8.360 nan 0.000 0.495 52 R N 0.635 121.081 120.500 -0.090 0.000 2.119 52 R HA -0.130 4.210 4.340 -0.000 0.000 0.246 52 R C 1.919 178.172 176.300 -0.077 0.000 1.146 52 R CA 1.707 57.745 56.100 -0.102 0.000 0.962 52 R CB -0.259 29.971 30.300 -0.117 0.000 0.863 52 R HN 0.085 nan 8.270 nan 0.000 0.442 53 G N -1.418 107.348 108.800 -0.056 0.000 3.233 53 G HA2 0.363 4.323 3.960 -0.000 0.000 0.227 53 G HA3 0.363 4.323 3.960 -0.000 0.000 0.227 53 G C -0.347 174.527 174.900 -0.044 0.000 1.175 53 G CA 0.232 45.305 45.100 -0.045 0.000 0.781 53 G HN 0.398 nan 8.290 nan 0.000 0.542 54 A N 0.408 123.197 122.820 -0.052 0.000 2.299 54 A HA 0.746 5.065 4.320 -0.000 0.000 0.332 54 A C -2.303 175.249 177.584 -0.055 0.000 1.131 54 A CA -1.500 50.507 52.037 -0.050 0.000 0.844 54 A CB 0.863 19.833 19.000 -0.051 0.000 1.251 54 A HN 0.023 nan 8.150 nan 0.000 0.486 55 P HA 0.301 nan 4.420 nan 0.000 0.235 55 P C 0.017 177.284 177.300 -0.056 0.000 1.720 55 P CA 0.642 63.715 63.100 -0.046 0.000 1.003 55 P CB -0.143 31.537 31.700 -0.033 0.000 1.968 56 G N -0.189 108.563 108.800 -0.080 0.000 2.690 56 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 56 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 56 G C -0.782 174.020 174.900 -0.162 0.000 1.403 56 G CA -0.530 44.501 45.100 -0.116 0.000 0.864 56 G HN 0.290 nan 8.290 nan 0.000 0.480 57 A N -0.161 122.510 122.820 -0.249 0.000 2.567 57 A HA 0.189 4.509 4.320 -0.000 0.000 0.236 57 A C 1.214 178.658 177.584 -0.233 0.000 1.088 57 A CA 0.435 52.299 52.037 -0.289 0.000 0.776 57 A CB 0.021 18.703 19.000 -0.531 0.000 1.033 57 A HN 0.721 nan 8.150 nan 0.000 0.513 58 Q N -0.275 119.419 119.800 -0.176 0.000 2.541 58 Q HA 0.005 4.345 4.340 -0.000 0.000 0.216 58 Q C -0.080 175.844 176.000 -0.126 0.000 0.968 58 Q CA 0.114 55.846 55.803 -0.118 0.000 0.989 58 Q CB -0.615 28.087 28.738 -0.059 0.000 0.991 58 Q HN 0.634 nan 8.270 nan 0.000 0.549 59 L N 1.780 122.885 121.223 -0.197 0.000 2.697 59 L HA -0.012 4.328 4.340 -0.000 0.000 0.239 59 L C 1.179 177.937 176.870 -0.187 0.000 1.430 59 L CA 0.260 54.970 54.840 -0.216 0.000 1.193 59 L CB -0.522 41.318 42.059 -0.364 0.000 1.516 59 L HN 0.370 nan 8.230 nan 0.000 0.439 60 I N -3.850 116.621 120.570 -0.165 0.000 4.655 60 I HA 0.202 4.372 4.170 -0.000 0.000 0.333 60 I C 0.485 176.466 176.117 -0.227 0.000 1.312 60 I CA -0.205 60.986 61.300 -0.181 0.000 1.270 60 I CB 0.983 38.900 38.000 -0.137 0.000 1.318 60 I HN 0.147 nan 8.210 nan 0.000 0.456 61 T N -2.789 111.647 114.554 -0.197 0.000 2.908 61 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 61 T C 0.296 174.879 174.700 -0.194 0.000 1.034 61 T CA -0.485 61.479 62.100 -0.226 0.000 1.010 61 T CB 1.610 70.423 68.868 -0.093 0.000 1.068 61 T HN 0.089 nan 8.240 nan 0.000 0.481 62 Y N 1.259 121.506 120.300 -0.088 0.000 2.114 62 Y HA 0.113 4.663 4.550 -0.000 0.000 0.284 62 Y C -0.693 175.239 175.900 0.053 0.000 1.143 62 Y CA 0.895 58.929 58.100 -0.110 0.000 1.135 62 Y CB -2.150 36.087 38.460 -0.372 0.000 0.980 62 Y HN 0.515 nan 8.280 nan 0.000 0.499 63 P HA -0.112 nan 4.420 nan 0.000 0.229 63 P C 1.371 178.798 177.300 0.212 0.000 1.150 63 P CA 2.157 65.374 63.100 0.195 0.000 0.765 63 P CB -0.142 31.633 31.700 0.125 0.000 0.783 64 R N -0.707 119.916 120.500 0.204 0.000 2.250 64 R HA 0.473 4.813 4.340 -0.000 0.000 0.194 64 R C 2.113 178.618 176.300 0.342 0.000 0.927 64 R CA 0.965 57.221 56.100 0.260 0.000 1.052 64 R CB -1.360 29.032 30.300 0.152 0.000 1.055 64 R HN 0.204 nan 8.270 nan 0.000 0.537 65 A N 1.114 124.107 122.820 0.289 0.000 1.968 65 A HA 0.126 4.445 4.320 -0.000 0.000 0.217 65 A C 2.319 180.182 177.584 0.465 0.000 1.169 65 A CA 1.202 53.466 52.037 0.378 0.000 0.638 65 A CB -0.323 18.861 19.000 0.308 0.000 0.812 65 A HN 0.408 nan 8.150 nan 0.000 0.446 66 L N -1.528 119.938 121.223 0.405 0.000 2.017 66 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 66 L C 2.646 179.718 176.870 0.337 0.000 1.073 66 L CA 1.683 56.730 54.840 0.344 0.000 0.745 66 L CB -0.620 41.631 42.059 0.320 0.000 0.894 66 L HN 0.823 nan 8.230 nan 0.000 0.432 67 W N 0.247 121.668 121.300 0.203 0.000 2.374 67 W HA -0.272 4.388 4.660 -0.000 0.000 0.288 67 W C 2.295 178.949 176.519 0.225 0.000 1.218 67 W CA 1.037 58.493 57.345 0.184 0.000 1.245 67 W CB -0.336 29.227 29.460 0.170 0.000 1.126 67 W HN 0.343 nan 8.180 nan 0.000 0.545 68 W N 2.198 123.481 121.300 -0.028 0.000 2.388 68 W HA -0.139 4.520 4.660 -0.000 0.000 0.294 68 W C 2.541 178.984 176.519 -0.127 0.000 1.212 68 W CA 2.719 59.979 57.345 -0.142 0.000 1.271 68 W CB -0.733 28.732 29.460 0.009 0.000 1.126 68 W HN -0.285 nan 8.180 nan 0.000 0.535 69 S N 0.699 116.252 115.700 -0.245 0.000 2.353 69 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 69 S C 1.871 176.228 174.600 -0.405 0.000 1.035 69 S CA 2.111 60.033 58.200 -0.462 0.000 1.025 69 S CB -1.044 62.088 63.200 -0.114 0.000 0.902 69 S HN 0.163 nan 8.310 nan 0.000 0.440 70 V N 1.818 121.585 119.914 -0.244 0.000 2.287 70 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 70 V C 2.446 178.321 176.094 -0.364 0.000 1.053 70 V CA 2.030 64.204 62.300 -0.210 0.000 1.027 70 V CB -0.729 31.053 31.823 -0.069 0.000 0.646 70 V HN 0.508 nan 8.190 nan 0.000 0.447 71 E N -0.119 119.730 120.200 -0.584 0.000 2.130 71 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 71 E C 2.174 178.492 176.600 -0.470 0.000 0.998 71 E CA 1.992 58.022 56.400 -0.617 0.000 0.806 71 E CB -0.047 29.243 29.700 -0.683 0.000 0.738 71 E HN 0.664 nan 8.360 nan 0.000 0.459 72 T N -0.339 113.884 114.554 -0.551 0.000 2.939 72 T HA 0.107 4.457 4.350 -0.000 0.000 0.254 72 T C 1.759 176.258 174.700 -0.334 0.000 1.041 72 T CA 0.717 62.523 62.100 -0.491 0.000 1.142 72 T CB -0.002 68.369 68.868 -0.829 0.000 0.874 72 T HN 0.259 nan 8.240 nan 0.000 0.452 73 A N 1.378 124.013 122.820 -0.307 0.000 1.969 73 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 73 A C 2.398 179.943 177.584 -0.065 0.000 1.169 73 A CA 1.602 53.551 52.037 -0.147 0.000 0.635 73 A CB -1.009 17.932 19.000 -0.098 0.000 0.810 73 A HN 0.433 nan 8.150 nan 0.000 0.445 74 T N -0.065 114.407 114.554 -0.137 0.000 3.055 74 T HA 0.019 4.369 4.350 -0.000 0.000 0.265 74 T C 1.198 175.761 174.700 -0.228 0.000 1.111 74 T CA 1.743 63.721 62.100 -0.203 0.000 1.118 74 T CB -0.575 68.157 68.868 -0.226 0.000 0.909 74 T HN 1.268 nan 8.240 nan 0.000 0.501 75 T N -0.518 113.910 114.554 -0.209 0.000 4.252 75 T HA -0.209 4.141 4.350 -0.000 0.000 0.331 75 T C 1.028 175.599 174.700 -0.216 0.000 0.771 75 T CA 0.594 62.582 62.100 -0.188 0.000 1.939 75 T CB -2.618 66.168 68.868 -0.137 0.000 1.907 75 T HN 0.256 nan 8.240 nan 0.000 0.892 76 V N 0.841 120.579 119.914 -0.293 0.000 2.323 76 V HA 0.298 4.418 4.120 -0.000 0.000 0.244 76 V C 2.499 178.372 176.094 -0.368 0.000 1.041 76 V CA 1.460 63.535 62.300 -0.375 0.000 1.025 76 V CB -1.299 30.192 31.823 -0.553 0.000 0.656 76 V HN 1.947 nan 8.190 nan 0.000 0.451 77 G N -0.484 108.112 108.800 -0.341 0.000 2.354 77 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.278 77 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.278 77 G C 0.079 174.927 174.900 -0.087 0.000 0.953 77 G CA 0.666 45.666 45.100 -0.167 0.000 1.346 77 G HN 0.373 nan 8.290 nan 0.000 0.467 78 Y N 0.068 120.384 120.300 0.028 0.000 2.145 78 Y HA 0.147 4.697 4.550 -0.000 0.000 0.286 78 Y C 2.770 178.737 175.900 0.113 0.000 1.145 78 Y CA 2.173 60.323 58.100 0.084 0.000 1.148 78 Y CB -0.176 38.371 38.460 0.145 0.000 0.981 78 Y HN 1.410 nan 8.280 nan 0.000 0.507 79 G N -0.828 108.170 108.800 0.330 0.000 2.231 79 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.206 79 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.206 79 G C 0.878 175.996 174.900 0.364 0.000 0.996 79 G CA 0.438 45.724 45.100 0.311 0.000 0.645 79 G HN 0.442 nan 8.290 nan 0.000 0.498 80 D N 0.388 120.986 120.400 0.330 0.000 2.310 80 D HA 0.127 4.767 4.640 -0.000 0.000 0.212 80 D C 0.946 177.374 176.300 0.212 0.000 0.965 80 D CA 0.878 55.033 54.000 0.258 0.000 0.879 80 D CB 0.291 41.251 40.800 0.267 0.000 0.921 80 D HN 0.522 nan 8.370 nan 0.000 0.510 81 L N -0.617 120.767 121.223 0.268 0.000 2.505 81 L HA 0.476 4.816 4.340 -0.000 0.000 0.259 81 L C -1.396 175.601 176.870 0.211 0.000 0.952 81 L CA -1.240 53.665 54.840 0.108 0.000 0.840 81 L CB 2.232 44.403 42.059 0.187 0.000 1.358 81 L HN 0.102 nan 8.230 nan 0.000 0.409 82 Y N 1.135 121.373 120.300 -0.104 0.000 2.732 82 Y HA 0.675 5.225 4.550 -0.000 0.000 0.342 82 Y C -3.193 172.533 175.900 -0.289 0.000 1.203 82 Y CA -2.058 55.944 58.100 -0.163 0.000 1.092 82 Y CB 0.678 39.173 38.460 0.058 0.000 1.345 82 Y HN 0.251 nan 8.280 nan 0.000 0.458 83 P HA 0.360 nan 4.420 nan 0.000 0.281 83 P C -0.116 177.240 177.300 0.093 0.000 1.249 83 P CA -0.442 62.589 63.100 -0.115 0.000 0.810 83 P CB 2.529 34.164 31.700 -0.108 0.000 1.008 84 V N -0.441 119.479 119.914 0.010 0.000 3.502 84 V HA 0.098 4.218 4.120 -0.000 0.000 0.288 84 V C 0.772 176.880 176.094 0.025 0.000 1.461 84 V CA 0.346 62.679 62.300 0.055 0.000 1.029 84 V CB -0.102 31.737 31.823 0.026 0.000 0.843 84 V HN 0.500 nan 8.190 nan 0.000 0.438 85 T N 1.195 115.756 114.554 0.011 0.000 2.913 85 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 85 T C 0.945 175.684 174.700 0.064 0.000 1.008 85 T CA -0.238 61.872 62.100 0.017 0.000 1.067 85 T CB 2.370 71.254 68.868 0.025 0.000 0.996 85 T HN 0.038 nan 8.240 nan 0.000 0.513 86 L N 1.165 122.405 121.223 0.029 0.000 2.017 86 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 86 L C 2.113 179.189 176.870 0.343 0.000 1.073 86 L CA 1.643 56.533 54.840 0.083 0.000 0.745 86 L CB -0.575 41.425 42.059 -0.098 0.000 0.894 86 L HN 0.761 nan 8.230 nan 0.000 0.432 87 W N -0.685 120.626 121.300 0.018 0.000 2.379 87 W HA -0.127 4.532 4.660 -0.000 0.000 0.307 87 W C 2.273 178.812 176.519 0.033 0.000 1.200 87 W CA 0.395 57.755 57.345 0.026 0.000 1.297 87 W CB -0.495 28.976 29.460 0.019 0.000 1.140 87 W HN 0.352 nan 8.180 nan 0.000 0.507 88 G N 0.315 109.274 108.800 0.266 0.000 2.462 88 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 88 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 88 G C 1.432 176.414 174.900 0.136 0.000 1.121 88 G CA 0.563 45.735 45.100 0.119 0.000 0.758 88 G HN 0.219 nan 8.290 nan 0.000 0.559 89 R N -1.004 119.600 120.500 0.174 0.000 2.200 89 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 89 R C 2.501 178.918 176.300 0.195 0.000 1.033 89 R CA 0.529 56.739 56.100 0.184 0.000 1.000 89 R CB -0.347 30.045 30.300 0.154 0.000 0.906 89 R HN 0.365 nan 8.270 nan 0.000 0.462 90 C N -0.152 119.270 119.300 0.204 0.000 2.473 90 C HA -0.075 4.384 4.460 -0.000 0.000 0.279 90 C C 2.585 177.645 174.990 0.117 0.000 1.250 90 C CA 0.548 59.649 59.018 0.138 0.000 1.713 90 C CB -0.638 27.148 27.740 0.076 0.000 2.066 90 C HN 0.265 nan 8.230 nan 0.000 0.474 91 V N 1.787 121.779 119.914 0.129 0.000 2.277 91 V HA -0.352 3.768 4.120 -0.000 0.000 0.253 91 V C 2.649 178.898 176.094 0.258 0.000 1.067 91 V CA 2.477 64.882 62.300 0.175 0.000 1.047 91 V CB -1.481 30.478 31.823 0.228 0.000 0.649 91 V HN 0.655 nan 8.190 nan 0.000 0.447 92 A N -0.175 122.870 122.820 0.375 0.000 1.849 92 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 92 A C 2.388 180.060 177.584 0.145 0.000 1.202 92 A CA 2.647 54.921 52.037 0.394 0.000 0.629 92 A CB -1.052 18.225 19.000 0.461 0.000 0.834 92 A HN 0.338 nan 8.150 nan 0.000 0.447 93 V N -0.306 119.681 119.914 0.122 0.000 2.250 93 V HA -0.334 3.786 4.120 -0.000 0.000 0.253 93 V C 2.582 178.694 176.094 0.028 0.000 1.065 93 V CA 2.331 64.668 62.300 0.062 0.000 1.039 93 V CB -1.113 30.747 31.823 0.061 0.000 0.647 93 V HN 0.402 nan 8.190 nan 0.000 0.446 94 V N 0.315 120.248 119.914 0.033 0.000 2.231 94 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 94 V C 2.585 178.668 176.094 -0.018 0.000 1.054 94 V CA 2.404 64.708 62.300 0.007 0.000 1.015 94 V CB -0.782 31.047 31.823 0.010 0.000 0.638 94 V HN 0.584 nan 8.190 nan 0.000 0.444 95 V N -1.617 118.276 119.914 -0.035 0.000 2.490 95 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 95 V C 2.153 178.172 176.094 -0.124 0.000 1.061 95 V CA 2.304 64.537 62.300 -0.111 0.000 1.064 95 V CB -0.565 31.110 31.823 -0.245 0.000 0.670 95 V HN 0.486 nan 8.190 nan 0.000 0.461 96 M N 0.828 120.370 119.600 -0.096 0.000 2.084 96 M HA -0.112 4.367 4.480 -0.000 0.000 0.259 96 M C 2.319 178.595 176.300 -0.040 0.000 1.072 96 M CA 3.088 58.343 55.300 -0.075 0.000 1.107 96 M CB -0.522 32.053 32.600 -0.040 0.000 1.299 96 M HN 0.512 nan 8.290 nan 0.000 0.413 97 V N -1.798 118.103 119.914 -0.022 0.000 2.515 97 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 97 V C 2.279 178.368 176.094 -0.009 0.000 1.058 97 V CA 1.616 63.910 62.300 -0.010 0.000 1.064 97 V CB -1.780 30.040 31.823 -0.005 0.000 0.675 97 V HN 0.433 nan 8.190 nan 0.000 0.461 98 A N 1.412 124.219 122.820 -0.023 0.000 1.917 98 A HA -0.016 4.303 4.320 -0.000 0.000 0.219 98 A C 2.380 179.951 177.584 -0.021 0.000 1.182 98 A CA 2.297 54.315 52.037 -0.032 0.000 0.633 98 A CB -1.523 17.448 19.000 -0.048 0.000 0.819 98 A HN 0.732 nan 8.150 nan 0.000 0.448 99 G N -0.091 108.713 108.800 0.005 0.000 2.404 99 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 99 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 99 G C 1.541 176.560 174.900 0.199 0.000 1.189 99 G CA 1.004 46.172 45.100 0.113 0.000 0.789 99 G HN 0.461 nan 8.290 nan 0.000 0.533 100 I N 0.865 121.493 120.570 0.096 0.000 2.091 100 I HA -0.225 3.945 4.170 -0.000 0.000 0.239 100 I C 3.042 179.214 176.117 0.091 0.000 1.061 100 I CA 1.744 63.094 61.300 0.082 0.000 1.317 100 I CB -0.767 37.247 38.000 0.025 0.000 1.031 100 I HN 0.115 nan 8.210 nan 0.000 0.401 101 T N 0.330 114.911 114.554 0.046 0.000 2.622 101 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 101 T C 2.081 176.791 174.700 0.017 0.000 1.047 101 T CA 2.100 64.215 62.100 0.025 0.000 1.159 101 T CB -0.451 68.419 68.868 0.003 0.000 0.863 101 T HN 0.565 nan 8.240 nan 0.000 0.422 102 S N 0.943 116.631 115.700 -0.021 0.000 2.402 102 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 102 S C 1.782 176.304 174.600 -0.130 0.000 1.021 102 S CA 0.775 58.914 58.200 -0.101 0.000 0.974 102 S CB -0.835 62.256 63.200 -0.183 0.000 0.800 102 S HN 0.356 nan 8.310 nan 0.000 0.484 103 F N 2.560 122.492 119.950 -0.031 0.000 2.407 103 F HA 0.269 4.796 4.527 -0.000 0.000 0.299 103 F C 2.553 178.343 175.800 -0.017 0.000 1.097 103 F CA 0.350 58.334 58.000 -0.027 0.000 1.422 103 F CB -0.824 38.155 39.000 -0.035 0.000 1.067 103 F HN 0.383 nan 8.300 nan 0.000 0.539 104 G N -0.361 108.529 108.800 0.149 0.000 2.394 104 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 104 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 104 G C 1.730 176.665 174.900 0.059 0.000 1.165 104 G CA 0.426 45.578 45.100 0.086 0.000 0.784 104 G HN 0.252 nan 8.290 nan 0.000 0.535 105 L N 0.483 121.728 121.223 0.036 0.000 2.043 105 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 105 L C 3.021 179.914 176.870 0.039 0.000 1.075 105 L CA 1.020 55.876 54.840 0.026 0.000 0.752 105 L CB -0.224 41.837 42.059 0.003 0.000 0.891 105 L HN 0.110 nan 8.230 nan 0.000 0.432 106 V N -1.671 118.267 119.914 0.039 0.000 2.515 106 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 106 V C 2.402 178.544 176.094 0.079 0.000 1.058 106 V CA 2.083 64.418 62.300 0.059 0.000 1.064 106 V CB -0.718 31.131 31.823 0.043 0.000 0.675 106 V HN 0.477 nan 8.190 nan 0.000 0.461 107 T N 0.358 114.958 114.554 0.076 0.000 2.777 107 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 107 T C 2.094 176.801 174.700 0.011 0.000 1.040 107 T CA 1.612 63.740 62.100 0.047 0.000 1.141 107 T CB -0.333 68.567 68.868 0.053 0.000 0.868 107 T HN 0.566 nan 8.240 nan 0.000 0.444 108 A N 1.395 124.226 122.820 0.018 0.000 1.902 108 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 108 A C 2.623 180.184 177.584 -0.038 0.000 1.181 108 A CA 1.926 53.963 52.037 0.001 0.000 0.623 108 A CB -1.115 17.897 19.000 0.020 0.000 0.818 108 A HN 0.506 nan 8.150 nan 0.000 0.443 109 A N -0.128 122.683 122.820 -0.015 0.000 1.883 109 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 109 A C 2.150 179.556 177.584 -0.297 0.000 1.186 109 A CA 1.628 53.611 52.037 -0.089 0.000 0.624 109 A CB -0.651 18.468 19.000 0.199 0.000 0.822 109 A HN 0.491 nan 8.150 nan 0.000 0.444 110 L N -1.031 120.123 121.223 -0.115 0.000 2.217 110 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 110 L C 2.989 179.597 176.870 -0.438 0.000 1.107 110 L CA 0.805 55.506 54.840 -0.231 0.000 0.783 110 L CB -0.536 41.428 42.059 -0.158 0.000 0.919 110 L HN 0.444 nan 8.230 nan 0.000 0.442 111 A N 0.255 122.938 122.820 -0.229 0.000 1.969 111 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 111 A C 2.425 179.957 177.584 -0.085 0.000 1.169 111 A CA 2.048 54.013 52.037 -0.120 0.000 0.635 111 A CB -0.695 18.282 19.000 -0.039 0.000 0.810 111 A HN 0.499 nan 8.150 nan 0.000 0.445 112 T N -5.391 109.083 114.554 -0.134 0.000 3.035 112 T HA -0.116 4.234 4.350 -0.000 0.000 0.259 112 T C 1.571 176.225 174.700 -0.077 0.000 1.078 112 T CA 1.101 63.163 62.100 -0.064 0.000 1.132 112 T CB -0.377 68.512 68.868 0.036 0.000 0.900 112 T HN 0.566 nan 8.240 nan 0.000 0.480 113 W N 1.264 122.248 121.300 -0.528 0.000 2.402 113 W HA 0.158 4.818 4.660 -0.000 0.000 0.286 113 W C 1.123 177.603 176.519 -0.064 0.000 1.221 113 W CA 0.016 57.061 57.345 -0.500 0.000 1.257 113 W CB -0.553 28.356 29.460 -0.917 0.000 1.120 113 W HN 0.199 nan 8.180 nan 0.000 0.551 114 F N -0.502 119.264 119.950 -0.306 0.000 2.293 114 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 114 F C 2.361 178.035 175.800 -0.210 0.000 1.089 114 F CA 0.742 58.521 58.000 -0.369 0.000 1.377 114 F CB -1.399 37.434 39.000 -0.278 0.000 1.051 114 F HN -0.300 nan 8.300 nan 0.000 0.511 115 V N -0.240 119.711 119.914 0.062 0.000 2.548 115 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 115 V C 2.418 178.521 176.094 0.016 0.000 1.055 115 V CA 1.737 64.052 62.300 0.026 0.000 1.065 115 V CB -1.264 30.574 31.823 0.026 0.000 0.681 115 V HN 0.376 nan 8.190 nan 0.000 0.462 116 G N 0.109 108.928 108.800 0.031 0.000 3.028 116 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.205 116 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.205 116 G C 0.840 175.754 174.900 0.024 0.000 1.182 116 G CA -0.136 44.992 45.100 0.047 0.000 0.860 116 G HN 0.426 nan 8.290 nan 0.000 0.507 117 R N 0.394 120.884 120.500 -0.016 0.000 2.738 117 R HA 0.129 4.469 4.340 -0.000 0.000 0.280 117 R C 0.698 176.972 176.300 -0.042 0.000 1.456 117 R CA -0.072 56.005 56.100 -0.039 0.000 1.612 117 R CB 0.379 30.623 30.300 -0.092 0.000 1.286 117 R HN 0.636 nan 8.270 nan 0.000 0.660 118 E N 0.105 120.292 120.200 -0.022 0.000 2.400 118 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 118 E C 0.404 176.992 176.600 -0.019 0.000 1.012 118 E CA -0.051 56.337 56.400 -0.021 0.000 0.875 118 E CB 0.320 30.013 29.700 -0.011 0.000 0.859 118 E HN 0.369 nan 8.360 nan 0.000 0.498 119 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 119 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 119 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 119 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481