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 1zsz_1_A DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYLLR AYYDWLVDNS FTPYLVVDAT YLGVNVPVEY VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNAR FKGVSRELYI PMGAALAIYA RENGDGVMFE DATA SEQUENCE PEEIYD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.571 174.600 -0.048 0.000 1.055 5 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 5 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 6 S N 0.944 116.619 115.700 -0.041 0.000 2.566 6 S HA 0.451 5.008 4.470 0.146 0.000 0.280 6 S C -2.334 172.243 174.600 -0.038 0.000 1.343 6 S CA -0.258 57.926 58.200 -0.027 0.000 1.036 6 S CB -0.715 62.498 63.200 0.021 0.000 0.866 6 S HN 0.590 nan 8.310 nan 0.000 0.526 7 P HA 0.267 nan 4.420 nan 0.000 0.271 7 P C -0.016 177.335 177.300 0.084 0.000 1.218 7 P CA -0.331 62.752 63.100 -0.029 0.000 0.780 7 P CB 0.415 32.037 31.700 -0.130 0.000 0.901 8 K N 1.619 122.066 120.400 0.079 0.000 2.305 8 K HA -0.021 4.386 4.320 0.146 0.000 0.199 8 K C 1.944 178.647 176.600 0.172 0.000 1.047 8 K CA 0.286 56.639 56.287 0.110 0.000 0.976 8 K CB 0.029 32.562 32.500 0.055 0.000 0.765 8 K HN 0.335 nan 8.250 nan 0.000 0.474 9 R N 1.784 122.356 120.500 0.120 0.000 2.113 9 R HA -0.146 4.281 4.340 0.146 0.000 0.244 9 R C -0.845 175.322 176.300 -0.223 0.000 1.142 9 R CA 1.943 57.989 56.100 -0.091 0.000 0.953 9 R CB -0.947 29.279 30.300 -0.123 0.000 0.860 9 R HN 0.099 nan 8.270 nan 0.000 0.438 10 P HA -0.152 nan 4.420 nan 0.000 0.221 10 P C 0.629 177.791 177.300 -0.231 0.000 1.150 10 P CA 1.422 64.385 63.100 -0.228 0.000 0.800 10 P CB -0.133 31.421 31.700 -0.243 0.000 0.787 11 Y N 0.437 120.696 120.300 -0.067 0.000 2.220 11 Y HA -0.057 4.537 4.550 0.074 0.000 0.291 11 Y C 3.053 178.963 175.900 0.017 0.000 1.129 11 Y CA 1.308 59.395 58.100 -0.021 0.000 1.161 11 Y CB -1.764 36.692 38.460 -0.007 0.000 0.997 11 Y HN -0.197 nan 8.280 nan 0.000 0.522 12 L N -0.179 121.155 121.223 0.184 0.000 2.093 12 L HA -0.072 4.355 4.340 0.146 0.000 0.208 12 L C 2.294 179.314 176.870 0.249 0.000 1.085 12 L CA 2.080 57.047 54.840 0.211 0.000 0.755 12 L CB -1.548 40.673 42.059 0.270 0.000 0.904 12 L HN 0.524 nan 8.230 nan 0.000 0.435 13 L N -1.227 120.055 121.223 0.099 0.000 2.017 13 L HA -0.206 4.221 4.340 0.146 0.000 0.208 13 L C 3.130 180.098 176.870 0.163 0.000 1.073 13 L CA 1.604 56.538 54.840 0.156 0.000 0.745 13 L CB -0.258 41.691 42.059 -0.183 0.000 0.894 13 L HN 0.460 nan 8.230 nan 0.000 0.432 14 R N -0.442 120.083 120.500 0.041 0.000 2.092 14 R HA -0.110 4.318 4.340 0.146 0.000 0.231 14 R C 2.289 178.688 176.300 0.164 0.000 1.119 14 R CA 1.145 57.271 56.100 0.043 0.000 0.970 14 R CB -0.446 29.806 30.300 -0.079 0.000 0.864 14 R HN 0.509 nan 8.270 nan 0.000 0.440 15 A N 0.426 123.345 122.820 0.165 0.000 1.898 15 A HA -0.202 4.205 4.320 0.146 0.000 0.216 15 A C 2.601 180.339 177.584 0.256 0.000 1.181 15 A CA 1.815 53.967 52.037 0.192 0.000 0.620 15 A CB -1.212 nan 19.000 nan 0.000 0.819 15 A HN 0.545 nan 8.150 nan 0.000 0.442 16 Y N -2.495 117.970 120.300 0.275 0.000 2.314 16 Y HA -0.114 4.524 4.550 0.146 0.000 0.293 16 Y C 2.345 178.468 175.900 0.371 0.000 1.129 16 Y CA 1.595 59.885 58.100 0.316 0.000 1.201 16 Y CB -1.210 37.409 38.460 0.266 0.000 0.999 16 Y HN 0.548 nan 8.280 nan 0.000 0.541 17 Y N 1.354 121.771 120.300 0.196 0.000 2.145 17 Y HA -0.232 4.392 4.550 0.124 0.000 0.286 17 Y C 2.151 178.124 175.900 0.123 0.000 1.145 17 Y CA 2.161 60.342 58.100 0.135 0.000 1.148 17 Y CB -0.513 37.990 38.460 0.072 0.000 0.981 17 Y HN 0.403 nan 8.280 nan 0.000 0.507 18 D N -0.732 119.861 120.400 0.322 0.000 2.117 18 D HA -0.226 4.502 4.640 0.146 0.000 0.197 18 D C 1.739 178.110 176.300 0.119 0.000 0.987 18 D CA 1.446 55.563 54.000 0.195 0.000 0.829 18 D CB -0.915 40.006 40.800 0.203 0.000 0.961 18 D HN 0.610 nan 8.370 nan 0.000 0.460 19 W N 1.611 122.942 121.300 0.051 0.000 2.355 19 W HA -0.123 4.621 4.660 0.139 0.000 0.309 19 W C 2.013 178.555 176.519 0.038 0.000 1.206 19 W CA 1.133 58.505 57.345 0.045 0.000 1.284 19 W CB -0.500 29.001 29.460 0.070 0.000 1.145 19 W HN -0.093 nan 8.180 nan 0.000 0.502 20 L N -0.298 120.944 121.223 0.031 0.000 1.994 20 L HA -0.274 4.153 4.340 0.146 0.000 0.208 20 L C 2.374 179.076 176.870 -0.280 0.000 1.071 20 L CA 1.568 56.332 54.840 -0.127 0.000 0.745 20 L CB -1.408 40.668 42.059 0.028 0.000 0.892 20 L HN -0.140 nan 8.230 nan 0.000 0.431 21 V N -0.296 119.436 119.914 -0.304 0.000 2.343 21 V HA -0.299 3.909 4.120 0.146 0.000 0.247 21 V C 2.021 177.945 176.094 -0.283 0.000 1.051 21 V CA 1.929 64.048 62.300 -0.302 0.000 1.036 21 V CB -0.559 31.090 31.823 -0.290 0.000 0.654 21 V HN 0.436 nan 8.190 nan 0.000 0.451 22 D N 0.103 120.343 120.400 -0.267 0.000 2.263 22 D HA -0.108 4.620 4.640 0.146 0.000 0.208 22 D C 1.641 177.706 176.300 -0.392 0.000 0.971 22 D CA 0.926 54.769 54.000 -0.262 0.000 0.867 22 D CB -0.319 40.369 40.800 -0.186 0.000 0.929 22 D HN 0.420 nan 8.370 nan 0.000 0.492 23 N N -0.010 118.328 118.700 -0.604 0.000 2.276 23 N HA 0.017 4.844 4.740 0.146 0.000 0.212 23 N C -0.291 174.647 175.510 -0.953 0.000 1.127 23 N CA 0.077 52.639 53.050 -0.813 0.000 0.834 23 N CB 0.688 38.493 38.487 -1.135 0.000 1.014 23 N HN -0.176 nan 8.380 nan 0.000 0.491 24 S N -0.102 115.233 115.700 -0.609 0.000 3.490 24 S HA -0.178 4.380 4.470 0.146 0.000 0.301 24 S C 0.061 174.397 174.600 -0.440 0.000 1.233 24 S CA 0.605 58.521 58.200 -0.473 0.000 0.914 24 S CB -1.894 61.053 63.200 -0.420 0.000 1.047 24 S HN 0.380 nan 8.310 nan 0.000 0.602 25 F N 0.844 120.627 119.950 -0.278 0.000 2.403 25 F HA 0.418 5.027 4.527 0.137 0.000 0.326 25 F C 1.187 176.834 175.800 -0.255 0.000 1.081 25 F CA -0.884 56.963 58.000 -0.254 0.000 1.041 25 F CB 0.973 39.812 39.000 -0.268 0.000 1.234 25 F HN -0.133 nan 8.300 nan 0.000 0.503 26 T N 3.369 117.906 114.554 -0.029 0.000 2.738 26 T HA 0.244 4.681 4.350 0.146 0.000 0.298 26 T C -2.609 171.976 174.700 -0.191 0.000 0.962 26 T CA -1.487 60.531 62.100 -0.136 0.000 0.972 26 T CB 0.737 69.498 68.868 -0.178 0.000 0.928 26 T HN 0.108 nan 8.240 nan 0.000 0.474 27 P HA 0.187 nan 4.420 nan 0.000 0.270 27 P C -1.022 176.314 177.300 0.061 0.000 1.242 27 P CA -0.299 62.733 63.100 -0.114 0.000 0.768 27 P CB 0.111 31.665 31.700 -0.244 0.000 0.820 28 Y N 3.110 123.190 120.300 -0.367 0.000 2.352 28 Y HA 0.500 5.135 4.550 0.142 0.000 0.339 28 Y C 0.033 175.735 175.900 -0.330 0.000 0.992 28 Y CA -1.393 56.437 58.100 -0.451 0.000 1.100 28 Y CB 1.544 39.460 38.460 -0.906 0.000 1.192 28 Y HN 0.204 nan 8.280 nan 0.000 0.458 29 L N 4.151 125.357 121.223 -0.028 0.000 2.313 29 L HA 0.673 5.100 4.340 0.146 0.000 0.283 29 L C -1.206 175.722 176.870 0.098 0.000 1.013 29 L CA -0.617 54.266 54.840 0.072 0.000 0.816 29 L CB 1.399 43.520 42.059 0.103 0.000 1.236 29 L HN 0.336 nan 8.230 nan 0.000 0.419 30 V N 5.947 125.962 119.914 0.168 0.000 2.383 30 V HA 0.504 4.711 4.120 0.146 0.000 0.275 30 V C -0.180 175.985 176.094 0.117 0.000 1.036 30 V CA -0.501 61.896 62.300 0.163 0.000 0.889 30 V CB 1.412 33.351 31.823 0.192 0.000 0.985 30 V HN 0.541 nan 8.190 nan 0.000 0.459 31 V N 3.420 123.388 119.914 0.090 0.000 2.680 31 V HA 0.374 4.582 4.120 0.146 0.000 0.309 31 V C -0.383 175.746 176.094 0.058 0.000 1.052 31 V CA -0.725 61.611 62.300 0.059 0.000 0.908 31 V CB 2.258 34.114 31.823 0.055 0.000 1.001 31 V HN 0.927 nan 8.190 nan 0.000 0.431 32 D N 3.555 123.981 120.400 0.043 0.000 2.422 32 D HA 0.331 5.059 4.640 0.146 0.000 0.227 32 D C 0.956 177.315 176.300 0.098 0.000 1.190 32 D CA 0.044 54.088 54.000 0.074 0.000 0.905 32 D CB 1.426 42.280 40.800 0.090 0.000 1.034 32 D HN 0.633 nan 8.370 nan 0.000 0.507 33 A N 2.943 125.814 122.820 0.084 0.000 2.248 33 A HA -0.085 4.323 4.320 0.146 0.000 0.210 33 A C 1.893 179.531 177.584 0.090 0.000 1.174 33 A CA 1.458 53.544 52.037 0.081 0.000 0.750 33 A CB -0.565 18.472 19.000 0.062 0.000 0.780 33 A HN 0.612 nan 8.150 nan 0.000 0.478 34 T N -4.621 109.995 114.554 0.103 0.000 3.065 34 T HA 0.091 4.529 4.350 0.146 0.000 0.252 34 T C 0.568 175.331 174.700 0.105 0.000 1.099 34 T CA -0.192 61.958 62.100 0.084 0.000 1.063 34 T CB -0.503 68.406 68.868 0.067 0.000 0.948 34 T HN 0.302 nan 8.240 nan 0.000 0.506 35 Y N 2.196 122.511 120.300 0.025 0.000 2.610 35 Y HA 0.356 4.997 4.550 0.152 0.000 0.332 35 Y C 0.394 176.314 175.900 0.033 0.000 1.201 35 Y CA -1.717 56.399 58.100 0.028 0.000 1.465 35 Y CB 0.363 38.834 38.460 0.018 0.000 1.283 35 Y HN 0.205 nan 8.280 nan 0.000 0.563 36 L N 6.506 127.549 121.223 -0.300 0.000 2.513 36 L HA 0.294 4.721 4.340 0.146 0.000 0.272 36 L C 0.973 177.881 176.870 0.064 0.000 1.187 36 L CA 1.446 56.208 54.840 -0.130 0.000 0.895 36 L CB 0.052 41.983 42.059 -0.213 0.000 1.147 36 L HN 0.943 nan 8.230 nan 0.000 0.483 37 G N 2.943 111.807 108.800 0.106 0.000 2.213 37 G HA2 -0.196 3.851 3.960 0.146 0.000 0.226 37 G HA3 -0.196 3.851 3.960 0.146 0.000 0.226 37 G C 0.165 175.215 174.900 0.249 0.000 0.992 37 G CA -0.115 45.098 45.100 0.188 0.000 0.632 37 G HN 0.730 nan 8.290 nan 0.000 0.511 38 V N 1.789 121.824 119.914 0.202 0.000 2.585 38 V HA 0.414 4.621 4.120 0.146 0.000 0.296 38 V C 0.415 176.574 176.094 0.109 0.000 1.035 38 V CA 0.319 62.709 62.300 0.151 0.000 1.084 38 V CB 1.487 33.384 31.823 0.123 0.000 0.953 38 V HN 0.439 nan 8.190 nan 0.000 0.483 39 N N 4.841 123.602 118.700 0.103 0.000 2.682 39 N HA 0.489 5.316 4.740 0.146 0.000 0.252 39 N C -0.987 174.505 175.510 -0.030 0.000 1.081 39 N CA -0.270 52.801 53.050 0.036 0.000 0.844 39 N CB 1.521 40.030 38.487 0.038 0.000 1.167 39 N HN 0.553 nan 8.380 nan 0.000 0.523 40 V N 0.944 120.828 119.914 -0.051 0.000 3.130 40 V HA 0.782 4.990 4.120 0.146 0.000 0.310 40 V C -2.654 173.361 176.094 -0.132 0.000 1.158 40 V CA -2.306 59.929 62.300 -0.110 0.000 1.029 40 V CB 1.517 33.306 31.823 -0.055 0.000 1.057 40 V HN 0.245 nan 8.190 nan 0.000 0.436 41 P HA 0.235 nan 4.420 nan 0.000 0.264 41 P C 1.000 178.290 177.300 -0.016 0.000 1.236 41 P CA 0.096 63.083 63.100 -0.187 0.000 0.811 41 P CB 0.913 32.349 31.700 -0.440 0.000 0.840 42 V N 4.033 123.936 119.914 -0.019 0.000 2.469 42 V HA -0.250 3.958 4.120 0.146 0.000 0.251 42 V C 2.220 178.311 176.094 -0.006 0.000 1.064 42 V CA 2.029 64.327 62.300 -0.003 0.000 1.066 42 V CB -0.969 30.844 31.823 -0.016 0.000 0.667 42 V HN 0.630 nan 8.190 nan 0.000 0.461 43 E N -0.473 119.704 120.200 -0.039 0.000 2.472 43 E HA -0.224 4.214 4.350 0.146 0.000 0.200 43 E C 1.336 177.751 176.600 -0.308 0.000 1.046 43 E CA 1.336 57.632 56.400 -0.173 0.000 0.871 43 E CB -0.368 29.180 29.700 -0.252 0.000 0.806 43 E HN 0.740 nan 8.360 nan 0.000 0.533 44 Y N 0.369 120.659 120.300 -0.016 0.000 2.467 44 Y HA 0.214 4.852 4.550 0.147 0.000 0.250 44 Y C 0.722 176.640 175.900 0.029 0.000 1.155 44 Y CA -0.389 57.728 58.100 0.029 0.000 1.249 44 Y CB 1.017 39.522 38.460 0.074 0.000 1.146 44 Y HN -0.200 nan 8.280 nan 0.000 0.524 45 V N 2.175 122.153 119.914 0.107 0.000 2.530 45 V HA 0.152 4.359 4.120 0.146 0.000 0.282 45 V C 0.124 176.249 176.094 0.051 0.000 1.048 45 V CA -0.556 61.791 62.300 0.079 0.000 0.997 45 V CB 1.022 32.876 31.823 0.053 0.000 0.987 45 V HN 0.000 nan 8.190 nan 0.000 0.477 46 K N 3.235 123.671 120.400 0.059 0.000 2.450 46 K HA 0.269 4.677 4.320 0.146 0.000 0.257 46 K C -0.339 176.286 176.600 0.041 0.000 0.953 46 K CA -0.403 55.911 56.287 0.044 0.000 0.844 46 K CB 1.194 33.726 32.500 0.053 0.000 1.103 46 K HN 0.794 nan 8.250 nan 0.000 0.429 47 D N 2.424 122.842 120.400 0.031 0.000 2.708 47 D HA -0.197 4.530 4.640 0.146 0.000 0.236 47 D C 0.670 176.992 176.300 0.036 0.000 1.146 47 D CA 1.586 55.604 54.000 0.030 0.000 0.662 47 D CB -0.835 39.983 40.800 0.029 0.000 1.059 47 D HN 1.055 nan 8.370 nan 0.000 0.428 48 G N -0.105 108.718 108.800 0.038 0.000 2.148 48 G HA2 -0.351 3.697 3.960 0.146 0.000 0.254 48 G HA3 -0.351 3.697 3.960 0.146 0.000 0.254 48 G C 0.114 175.047 174.900 0.056 0.000 0.981 48 G CA 0.913 46.040 45.100 0.045 0.000 0.670 48 G HN 0.633 nan 8.290 nan 0.000 0.528 49 Q N -0.785 119.050 119.800 0.058 0.000 2.397 49 Q HA 0.807 5.235 4.340 0.146 0.000 0.275 49 Q C -1.154 174.892 176.000 0.077 0.000 1.090 49 Q CA -1.081 54.763 55.803 0.067 0.000 0.809 49 Q CB 2.083 30.860 28.738 0.065 0.000 1.362 49 Q HN 0.518 nan 8.270 nan 0.000 0.431 50 I N 2.503 123.123 120.570 0.083 0.000 2.619 50 I HA 0.481 4.739 4.170 0.146 0.000 0.292 50 I C -1.587 174.580 176.117 0.083 0.000 1.100 50 I CA -0.966 60.391 61.300 0.094 0.000 1.043 50 I CB 2.070 40.130 38.000 0.102 0.000 1.239 50 I HN 0.450 nan 8.210 nan 0.000 0.420 51 V N 7.717 127.666 119.914 0.060 0.000 2.398 51 V HA 0.483 4.690 4.120 0.146 0.000 0.286 51 V C -0.222 175.800 176.094 -0.120 0.000 1.026 51 V CA -0.469 61.823 62.300 -0.012 0.000 0.868 51 V CB 1.419 33.236 31.823 -0.011 0.000 0.982 51 V HN 0.489 nan 8.190 nan 0.000 0.443 52 L N 3.858 125.002 121.223 -0.131 0.000 2.346 52 L HA 0.562 4.990 4.340 0.146 0.000 0.276 52 L C 0.054 176.756 176.870 -0.280 0.000 1.006 52 L CA -0.616 54.156 54.840 -0.113 0.000 0.817 52 L CB 1.835 43.984 42.059 0.149 0.000 1.272 52 L HN 0.521 nan 8.230 nan 0.000 0.421 53 N N 3.100 121.620 118.700 -0.301 0.000 2.411 53 N HA 0.217 5.045 4.740 0.146 0.000 0.259 53 N C -0.022 175.388 175.510 -0.166 0.000 1.103 53 N CA 0.003 52.945 53.050 -0.180 0.000 0.954 53 N CB 1.051 39.478 38.487 -0.100 0.000 1.085 53 N HN 0.622 nan 8.380 nan 0.000 0.485 54 L N 1.843 123.011 121.223 -0.091 0.000 2.700 54 L HA 0.123 4.550 4.340 0.146 0.000 0.234 54 L C 1.004 177.880 176.870 0.010 0.000 1.156 54 L CA -0.258 54.497 54.840 -0.142 0.000 0.946 54 L CB -0.367 41.709 42.059 0.028 0.000 1.216 54 L HN 0.472 nan 8.230 nan 0.000 0.493 55 S N -0.115 115.572 115.700 -0.022 0.000 2.576 55 S HA 0.197 4.755 4.470 0.146 0.000 0.272 55 S C 1.482 176.078 174.600 -0.008 0.000 1.352 55 S CA 0.082 58.267 58.200 -0.024 0.000 1.021 55 S CB 1.688 64.864 63.200 -0.040 0.000 0.887 55 S HN 0.222 nan 8.310 nan 0.000 0.542 56 A N 1.934 124.760 122.820 0.010 0.000 1.933 56 A HA -0.040 4.368 4.320 0.146 0.000 0.218 56 A C 2.505 180.082 177.584 -0.011 0.000 1.175 56 A CA 1.842 53.886 52.037 0.013 0.000 0.628 56 A CB -1.608 17.403 19.000 0.019 0.000 0.814 56 A HN 1.361 nan 8.150 nan 0.000 0.444 57 S N -0.148 115.540 115.700 -0.021 0.000 2.402 57 S HA 0.149 4.706 4.470 0.146 0.000 0.229 57 S C 1.859 176.441 174.600 -0.030 0.000 1.021 57 S CA 1.086 59.273 58.200 -0.023 0.000 0.974 57 S CB -0.448 62.736 63.200 -0.026 0.000 0.800 57 S HN 0.882 nan 8.310 nan 0.000 0.484 58 A N 1.430 124.223 122.820 -0.045 0.000 2.218 58 A HA 0.358 4.765 4.320 0.146 0.000 0.209 58 A C 1.215 178.759 177.584 -0.066 0.000 1.168 58 A CA 0.677 52.674 52.037 -0.066 0.000 0.804 58 A CB -0.488 18.463 19.000 -0.082 0.000 0.834 58 A HN 0.707 nan 8.150 nan 0.000 0.482 59 T N -3.878 110.643 114.554 -0.056 0.000 2.916 59 T HA 0.652 5.090 4.350 0.146 0.000 0.292 59 T C -0.135 174.593 174.700 0.047 0.000 1.055 59 T CA -0.179 61.912 62.100 -0.016 0.000 1.009 59 T CB 1.807 70.550 68.868 -0.209 0.000 1.118 59 T HN 0.556 nan 8.240 nan 0.000 0.497 60 G N -0.040 108.838 108.800 0.130 0.000 2.513 60 G HA2 0.531 4.578 3.960 0.146 0.000 0.317 60 G HA3 0.531 4.578 3.960 0.146 0.000 0.317 60 G C -0.339 174.643 174.900 0.137 0.000 1.277 60 G CA -1.130 44.033 45.100 0.105 0.000 0.955 60 G HN 1.040 nan 8.290 nan 0.000 0.484 61 N N -1.022 117.734 118.700 0.094 0.000 2.705 61 N HA -0.199 4.629 4.740 0.146 0.000 0.255 61 N C 0.041 175.630 175.510 0.132 0.000 1.008 61 N CA -0.118 52.990 53.050 0.097 0.000 0.742 61 N CB -0.712 37.833 38.487 0.096 0.000 0.906 61 N HN 0.468 nan 8.380 nan 0.000 0.541 62 L N 1.127 122.409 121.223 0.098 0.000 2.462 62 L HA 0.101 4.529 4.340 0.146 0.000 0.272 62 L C 0.115 177.011 176.870 0.042 0.000 1.166 62 L CA 0.848 55.737 54.840 0.083 0.000 0.880 62 L CB 0.674 42.700 42.059 -0.055 0.000 1.142 62 L HN 0.142 nan 8.230 nan 0.000 0.473 63 Q N 6.084 125.938 119.800 0.090 0.000 2.310 63 Q HA 0.480 4.907 4.340 0.146 0.000 0.270 63 Q C -1.246 174.716 176.000 -0.063 0.000 1.025 63 Q CA -0.419 55.400 55.803 0.026 0.000 0.772 63 Q CB 2.015 30.839 28.738 0.142 0.000 1.253 63 Q HN 0.629 nan 8.270 nan 0.000 0.450 64 L N 3.145 124.256 121.223 -0.186 0.000 2.435 64 L HA 0.329 4.756 4.340 0.146 0.000 0.253 64 L C 0.383 177.060 176.870 -0.321 0.000 1.087 64 L CA -0.482 54.204 54.840 -0.255 0.000 0.950 64 L CB 0.437 42.310 42.059 -0.311 0.000 1.304 64 L HN 0.658 nan 8.230 nan 0.000 0.453 65 T N -3.377 110.906 114.554 -0.452 0.000 2.849 65 T HA 0.239 4.677 4.350 0.146 0.000 0.276 65 T C 1.080 175.513 174.700 -0.444 0.000 0.971 65 T CA -0.604 61.188 62.100 -0.512 0.000 0.949 65 T CB 1.349 69.734 68.868 -0.805 0.000 1.093 65 T HN 0.225 nan 8.240 nan 0.000 0.545 66 N N 0.646 119.133 118.700 -0.355 0.000 2.244 66 N HA -0.044 4.783 4.740 0.146 0.000 0.183 66 N C 1.129 176.552 175.510 -0.145 0.000 1.016 66 N CA 1.093 54.003 53.050 -0.233 0.000 0.866 66 N CB -0.264 38.147 38.487 -0.127 0.000 0.980 66 N HN 0.610 nan 8.380 nan 0.000 0.430 67 D N -1.065 119.225 120.400 -0.184 0.000 2.355 67 D HA 0.094 4.821 4.640 0.146 0.000 0.206 67 D C 0.196 176.513 176.300 0.029 0.000 1.010 67 D CA 0.313 54.312 54.000 -0.001 0.000 0.875 67 D CB 0.514 41.411 40.800 0.162 0.000 0.966 67 D HN 0.283 nan 8.370 nan 0.000 0.512 68 F N -1.062 118.821 119.950 -0.111 0.000 2.773 68 F HA 0.534 5.154 4.527 0.155 0.000 0.314 68 F C -1.823 173.858 175.800 -0.198 0.000 1.160 68 F CA -1.496 56.358 58.000 -0.243 0.000 0.920 68 F CB 0.879 39.641 39.000 -0.397 0.000 1.323 68 F HN -0.387 nan 8.300 nan 0.000 0.457 69 I N 1.835 122.464 120.570 0.098 0.000 2.465 69 I HA 0.517 4.774 4.170 0.146 0.000 0.291 69 I C -0.997 175.277 176.117 0.262 0.000 1.014 69 I CA -0.496 60.887 61.300 0.139 0.000 1.093 69 I CB 1.987 40.036 38.000 0.083 0.000 1.267 69 I HN 0.752 nan 8.210 nan 0.000 0.431 70 Q N 7.096 127.127 119.800 0.385 0.000 2.379 70 Q HA 0.735 5.162 4.340 0.146 0.000 0.278 70 Q C -1.842 174.375 176.000 0.361 0.000 1.068 70 Q CA -0.589 55.372 55.803 0.264 0.000 0.816 70 Q CB 2.759 31.685 28.738 0.314 0.000 1.387 70 Q HN 0.573 nan 8.270 nan 0.000 0.413 71 F N -0.777 119.231 119.950 0.097 0.000 2.878 71 F HA 0.486 5.101 4.527 0.147 0.000 0.322 71 F C -1.846 173.998 175.800 0.073 0.000 1.154 71 F CA -1.248 56.794 58.000 0.071 0.000 0.896 71 F CB 0.783 39.813 39.000 0.050 0.000 1.313 71 F HN 0.370 nan 8.300 nan 0.000 0.451 72 N N 1.073 119.940 118.700 0.279 0.000 2.456 72 N HA 0.808 5.635 4.740 0.146 0.000 0.296 72 N C -1.146 174.553 175.510 0.316 0.000 1.102 72 N CA -0.300 52.858 53.050 0.180 0.000 0.924 72 N CB 2.042 40.603 38.487 0.124 0.000 1.186 72 N HN 1.028 nan 8.380 nan 0.000 0.492 73 A N 1.456 124.424 122.820 0.246 0.000 2.604 73 A HA 0.557 4.965 4.320 0.146 0.000 0.295 73 A C -0.903 176.718 177.584 0.061 0.000 1.067 73 A CA -0.746 51.389 52.037 0.164 0.000 0.683 73 A CB 1.553 20.701 19.000 0.247 0.000 1.281 73 A HN 0.596 nan 8.150 nan 0.000 0.407 74 R N -0.020 120.396 120.500 -0.140 0.000 2.368 74 R HA 0.624 5.051 4.340 0.146 0.000 0.302 74 R C -1.781 174.280 176.300 -0.399 0.000 1.002 74 R CA -0.057 55.980 56.100 -0.106 0.000 0.929 74 R CB 0.967 31.226 30.300 -0.068 0.000 1.073 74 R HN 0.503 nan 8.270 nan 0.000 0.464 75 F N 1.779 121.699 119.950 -0.052 0.000 2.500 75 F HA 0.287 4.900 4.527 0.144 0.000 0.349 75 F C 0.172 175.990 175.800 0.029 0.000 1.127 75 F CA -0.981 56.965 58.000 -0.091 0.000 0.998 75 F CB 1.656 40.542 39.000 -0.190 0.000 1.237 75 F HN 0.487 nan 8.300 nan 0.000 0.439 76 K N 2.003 122.494 120.400 0.151 0.000 3.117 76 K HA -0.206 4.202 4.320 0.146 0.000 0.269 76 K C 1.022 177.678 176.600 0.095 0.000 1.098 76 K CA 0.669 57.039 56.287 0.138 0.000 0.785 76 K CB -1.405 31.210 32.500 0.191 0.000 1.242 76 K HN 1.223 nan 8.250 nan 0.000 0.491 77 G N -1.370 107.465 108.800 0.058 0.000 2.212 77 G HA2 -0.330 3.718 3.960 0.146 0.000 0.266 77 G HA3 -0.330 3.718 3.960 0.146 0.000 0.266 77 G C 0.141 175.076 174.900 0.059 0.000 0.978 77 G CA 0.240 45.367 45.100 0.045 0.000 0.632 77 G HN 0.278 nan 8.290 nan 0.000 0.537 78 V N 1.559 121.530 119.914 0.095 0.000 2.350 78 V HA 0.634 4.842 4.120 0.146 0.000 0.276 78 V C 0.893 177.065 176.094 0.130 0.000 1.028 78 V CA 0.104 62.465 62.300 0.101 0.000 0.860 78 V CB 1.493 33.380 31.823 0.108 0.000 0.990 78 V HN 0.479 nan 8.190 nan 0.000 0.453 79 S N 6.551 122.308 115.700 0.094 0.000 2.531 79 S HA 0.465 5.022 4.470 0.146 0.000 0.279 79 S C -0.065 174.601 174.600 0.109 0.000 1.305 79 S CA -0.277 57.985 58.200 0.103 0.000 1.058 79 S CB 0.015 63.255 63.200 0.066 0.000 0.899 79 S HN 0.731 nan 8.310 nan 0.000 0.493 80 R N 2.605 123.196 120.500 0.151 0.000 2.771 80 R HA 0.341 4.769 4.340 0.146 0.000 0.274 80 R C -1.171 175.155 176.300 0.043 0.000 0.987 80 R CA -0.825 55.322 56.100 0.079 0.000 0.908 80 R CB 1.869 32.188 30.300 0.032 0.000 1.213 80 R HN 0.727 nan 8.270 nan 0.000 0.468 81 E N 3.271 123.452 120.200 -0.032 0.000 2.174 81 E HA 0.325 4.763 4.350 0.146 0.000 0.282 81 E C -0.938 175.561 176.600 -0.168 0.000 0.992 81 E CA -0.472 55.876 56.400 -0.087 0.000 0.803 81 E CB 0.903 30.566 29.700 -0.061 0.000 1.090 81 E HN 0.339 nan 8.360 nan 0.000 0.396 82 L N 4.521 125.538 121.223 -0.343 0.000 2.331 82 L HA 0.469 4.896 4.340 0.146 0.000 0.275 82 L C -0.945 175.771 176.870 -0.256 0.000 1.022 82 L CA -1.211 53.399 54.840 -0.383 0.000 0.812 82 L CB 1.230 42.879 42.059 -0.684 0.000 1.257 82 L HN 0.661 nan 8.230 nan 0.000 0.435 83 Y N 3.090 123.244 120.300 -0.242 0.000 2.329 83 Y HA 0.578 5.218 4.550 0.151 0.000 0.328 83 Y C -1.185 174.671 175.900 -0.074 0.000 0.992 83 Y CA -0.720 57.280 58.100 -0.166 0.000 1.151 83 Y CB 1.356 39.700 38.460 -0.193 0.000 1.150 83 Y HN 0.394 nan 8.280 nan 0.000 0.450 84 I N 9.350 129.631 120.570 -0.481 0.000 2.411 84 I HA 0.420 4.677 4.170 0.146 0.000 0.284 84 I C -2.488 173.383 176.117 -0.410 0.000 1.012 84 I CA -2.253 58.854 61.300 -0.321 0.000 1.119 84 I CB 1.682 39.613 38.000 -0.115 0.000 1.261 84 I HN 0.490 nan 8.210 nan 0.000 0.448 85 P HA 0.091 nan 4.420 nan 0.000 0.268 85 P C 0.807 177.947 177.300 -0.266 0.000 1.205 85 P CA -0.345 62.653 63.100 -0.170 0.000 0.771 85 P CB 0.595 32.359 31.700 0.107 0.000 0.858 86 M N 3.773 123.240 119.600 -0.221 0.000 2.195 86 M HA -0.086 4.481 4.480 0.146 0.000 0.260 86 M C 1.825 177.652 176.300 -0.789 0.000 1.066 86 M CA 2.088 57.158 55.300 -0.384 0.000 1.089 86 M CB -1.503 30.961 32.600 -0.227 0.000 1.377 86 M HN 0.473 nan 8.290 nan 0.000 0.411 87 G N -1.259 106.995 108.800 -0.910 0.000 2.498 87 G HA2 0.023 4.071 3.960 0.146 0.000 0.219 87 G HA3 0.023 4.071 3.960 0.146 0.000 0.219 87 G C 1.323 175.453 174.900 -1.282 0.000 1.119 87 G CA 0.743 45.074 45.100 -1.282 0.000 0.766 87 G HN 0.653 nan 8.290 nan 0.000 0.552 88 A N -0.214 121.937 122.820 -1.114 0.000 2.238 88 A HA 0.708 5.115 4.320 0.146 0.000 0.210 88 A C 1.480 178.886 177.584 -0.297 0.000 1.179 88 A CA 0.732 52.365 52.037 -0.674 0.000 0.827 88 A CB 0.050 18.805 19.000 -0.407 0.000 0.856 88 A HN 0.600 nan 8.150 nan 0.000 0.488 89 A N 0.266 122.907 122.820 -0.299 0.000 2.350 89 A HA 0.577 4.984 4.320 0.146 0.000 0.293 89 A C 0.847 178.483 177.584 0.086 0.000 1.231 89 A CA -0.354 51.635 52.037 -0.079 0.000 0.883 89 A CB -0.117 18.799 19.000 -0.140 0.000 1.133 89 A HN 0.408 nan 8.150 nan 0.000 0.533 90 L N 1.550 122.869 121.223 0.161 0.000 2.253 90 L HA 0.402 4.829 4.340 0.146 0.000 0.205 90 L C 1.097 178.071 176.870 0.172 0.000 1.078 90 L CA 1.014 55.961 54.840 0.179 0.000 0.805 90 L CB -0.258 41.853 42.059 0.086 0.000 0.963 90 L HN 0.779 nan 8.230 nan 0.000 0.459 91 A N -0.307 122.586 122.820 0.120 0.000 2.566 91 A HA 0.677 5.085 4.320 0.146 0.000 0.290 91 A C -1.849 175.751 177.584 0.027 0.000 1.071 91 A CA -0.370 51.537 52.037 -0.217 0.000 0.658 91 A CB 1.679 20.608 19.000 -0.119 0.000 1.285 91 A HN -0.018 nan 8.150 nan 0.000 0.427 92 I N 0.581 121.116 120.570 -0.058 0.000 2.656 92 I HA 0.775 5.033 4.170 0.146 0.000 0.292 92 I C -1.627 174.587 176.117 0.162 0.000 1.144 92 I CA -0.735 60.638 61.300 0.122 0.000 1.038 92 I CB 1.945 40.082 38.000 0.229 0.000 1.244 92 I HN 1.017 nan 8.210 nan 0.000 0.420 93 Y N 5.237 125.567 120.300 0.051 0.000 2.670 93 Y HA 0.838 5.473 4.550 0.142 0.000 0.334 93 Y C -1.048 174.825 175.900 -0.046 0.000 1.185 93 Y CA -1.242 56.856 58.100 -0.003 0.000 1.053 93 Y CB 0.786 39.223 38.460 -0.039 0.000 1.298 93 Y HN 0.600 nan 8.280 nan 0.000 0.459 94 A N 3.010 125.817 122.820 -0.021 0.000 2.409 94 A HA 0.347 4.754 4.320 0.146 0.000 0.267 94 A C 1.295 178.727 177.584 -0.253 0.000 1.127 94 A CA -0.513 51.361 52.037 -0.273 0.000 0.795 94 A CB 0.609 19.187 19.000 -0.704 0.000 1.061 94 A HN 0.878 nan 8.150 nan 0.000 0.502 95 R N 1.417 121.602 120.500 -0.525 0.000 2.120 95 R HA -0.146 4.281 4.340 0.146 0.000 0.234 95 R C 0.934 177.078 176.300 -0.260 0.000 1.123 95 R CA 2.114 57.833 56.100 -0.634 0.000 0.975 95 R CB -0.151 29.434 30.300 -1.190 0.000 0.866 95 R HN 0.869 nan 8.270 nan 0.000 0.446 96 E N 0.774 120.847 120.200 -0.212 0.000 2.072 96 E HA -0.133 4.304 4.350 0.146 0.000 0.191 96 E C 1.197 177.731 176.600 -0.111 0.000 0.985 96 E CA 1.740 58.078 56.400 -0.103 0.000 0.801 96 E CB -0.075 29.651 29.700 0.043 0.000 0.750 96 E HN 0.597 nan 8.360 nan 0.000 0.452 97 N N -2.114 116.460 118.700 -0.210 0.000 2.116 97 N HA 0.110 4.938 4.740 0.146 0.000 0.230 97 N C 0.945 176.376 175.510 -0.130 0.000 1.326 97 N CA 0.656 53.614 53.050 -0.153 0.000 0.867 97 N CB 0.722 39.112 38.487 -0.161 0.000 1.174 97 N HN 0.182 nan 8.380 nan 0.000 0.506 98 G N 0.635 109.384 108.800 -0.086 0.000 2.184 98 G HA2 -0.309 3.739 3.960 0.146 0.000 0.264 98 G HA3 -0.309 3.739 3.960 0.146 0.000 0.264 98 G C -0.367 174.498 174.900 -0.059 0.000 0.975 98 G CA 0.491 45.553 45.100 -0.064 0.000 0.642 98 G HN 0.614 nan 8.290 nan 0.000 0.536 99 D N 0.764 121.111 120.400 -0.090 0.000 2.389 99 D HA 0.559 5.287 4.640 0.146 0.000 0.247 99 D C 0.927 177.260 176.300 0.054 0.000 1.128 99 D CA 1.744 55.723 54.000 -0.035 0.000 0.884 99 D CB 0.645 41.449 40.800 0.007 0.000 1.194 99 D HN 1.037 nan 8.370 nan 0.000 0.441 100 G N 0.581 109.386 108.800 0.008 0.000 2.512 100 G HA2 0.569 4.617 3.960 0.146 0.000 0.181 100 G HA3 0.569 4.617 3.960 0.146 0.000 0.181 100 G C -1.341 173.504 174.900 -0.091 0.000 1.173 100 G CA 0.024 45.136 45.100 0.021 0.000 0.988 100 G HN 1.046 nan 8.290 nan 0.000 0.485 101 V N -0.821 119.010 119.914 -0.139 0.000 3.077 101 V HA 0.849 5.057 4.120 0.146 0.000 0.299 101 V C -0.766 175.071 176.094 -0.428 0.000 1.276 101 V CA -0.411 61.743 62.300 -0.244 0.000 0.993 101 V CB 2.102 33.787 31.823 -0.231 0.000 1.076 101 V HN 1.259 nan 8.190 nan 0.000 0.434 102 M N 4.103 123.498 119.600 -0.342 0.000 2.129 102 M HA 0.769 5.337 4.480 0.146 0.000 0.348 102 M C -1.122 174.990 176.300 -0.314 0.000 1.116 102 M CA -0.477 54.617 55.300 -0.343 0.000 1.022 102 M CB 0.613 33.123 32.600 -0.150 0.000 1.599 102 M HN 0.551 nan 8.290 nan 0.000 0.449 103 F N 3.115 123.079 119.950 0.025 0.000 2.529 103 F HA 0.147 4.738 4.527 0.106 0.000 0.365 103 F C 1.062 176.882 175.800 0.034 0.000 1.102 103 F CA -0.321 57.696 58.000 0.027 0.000 1.271 103 F CB 0.305 39.315 39.000 0.015 0.000 1.120 103 F HN 0.477 nan 8.300 nan 0.000 0.579 104 E N 3.281 123.620 120.200 0.232 0.000 2.383 104 E HA 0.178 4.616 4.350 0.146 0.000 0.264 104 E C -2.134 174.569 176.600 0.172 0.000 1.050 104 E CA -1.961 54.530 56.400 0.151 0.000 0.896 104 E CB 0.160 29.930 29.700 0.116 0.000 0.982 104 E HN 0.254 nan 8.360 nan 0.000 0.424 105 P HA 0.072 nan 4.420 nan 0.000 0.268 105 P C -0.747 176.645 177.300 0.154 0.000 1.204 105 P CA 0.429 63.619 63.100 0.150 0.000 0.768 105 P CB 0.537 32.302 31.700 0.109 0.000 0.842 106 E N 1.685 122.009 120.200 0.207 0.000 2.241 106 E HA 0.054 4.491 4.350 0.146 0.000 0.263 106 E C 0.499 177.136 176.600 0.061 0.000 0.882 106 E CA -0.569 55.900 56.400 0.116 0.000 0.769 106 E CB 1.380 31.137 29.700 0.096 0.000 1.185 106 E HN 0.405 nan 8.360 nan 0.000 0.415 107 E N 2.550 122.760 120.200 0.016 0.000 2.164 107 E HA -0.255 4.183 4.350 0.146 0.000 0.206 107 E C 1.584 178.174 176.600 -0.017 0.000 1.032 107 E CA 1.341 57.747 56.400 0.011 0.000 0.832 107 E CB 0.058 29.755 29.700 -0.005 0.000 0.742 107 E HN 0.693 nan 8.360 nan 0.000 0.460 108 I N -0.179 120.314 120.570 -0.130 0.000 2.423 108 I HA -0.302 3.955 4.170 0.146 0.000 0.254 108 I C 1.737 177.799 176.117 -0.090 0.000 1.151 108 I CA 1.225 62.421 61.300 -0.173 0.000 1.421 108 I CB -0.069 37.736 38.000 -0.325 0.000 1.079 108 I HN 0.161 nan 8.210 nan 0.000 0.431 109 Y N 1.105 121.463 120.300 0.098 0.000 2.420 109 Y HA -0.091 4.541 4.550 0.137 0.000 0.292 109 Y C 1.422 177.462 175.900 0.234 0.000 1.119 109 Y CA -0.094 58.106 58.100 0.166 0.000 1.229 109 Y CB -0.148 38.375 38.460 0.104 0.000 1.026 109 Y HN 0.351 nan 8.280 nan 0.000 0.554 110 D N 0.000 120.571 120.400 0.286 0.000 6.856 110 D HA 0.000 4.728 4.640 0.146 0.000 0.175 110 D CA 0.000 54.122 54.000 0.203 0.000 0.868 110 D CB 0.000 40.893 40.800 0.154 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683