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 2qke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPLRKTYVL KLYVAGNTPN SVRALKTLNN ILEKEFKGVY ALKVIDVLKN DATA SEQUENCE PQLAEEDKIL ATPTLAKVLP PPVRRIIGDL SNREKVLIGL DLLYEEIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N 1.821 124.651 122.820 0.017 0.000 2.500 2 A HA 0.810 5.128 4.320 -0.002 0.000 0.291 2 A C -2.904 174.690 177.584 0.016 0.000 1.048 2 A CA -0.813 51.232 52.037 0.013 0.000 0.791 2 A CB 1.196 20.202 19.000 0.010 0.000 1.309 2 A HN 0.285 nan 8.150 nan 0.000 0.397 3 P HA 0.613 nan 4.420 nan 0.000 0.274 3 P C -1.222 176.076 177.300 -0.003 0.000 1.470 3 P CA -0.079 63.027 63.100 0.011 0.000 1.001 3 P CB 0.563 32.271 31.700 0.012 0.000 1.332 4 L N 2.598 123.814 121.223 -0.012 0.000 2.983 4 L HA 0.464 4.803 4.340 -0.002 0.000 0.249 4 L C -0.780 176.062 176.870 -0.046 0.000 0.963 4 L CA -0.215 54.609 54.840 -0.027 0.000 1.011 4 L CB 1.397 43.445 42.059 -0.019 0.000 1.607 4 L HN 0.409 nan 8.230 nan 0.000 0.447 5 R N 1.475 121.934 120.500 -0.069 0.000 3.948 5 R HA -0.081 4.258 4.340 -0.002 0.000 0.462 5 R C -0.961 175.232 176.300 -0.178 0.000 0.241 5 R CA 0.703 56.739 56.100 -0.106 0.000 1.455 5 R CB -0.270 29.983 30.300 -0.078 0.000 1.112 5 R HN 0.805 nan 8.270 nan 0.000 0.510 6 K N 0.657 120.886 120.400 -0.286 0.000 2.456 6 K HA -0.138 4.181 4.320 -0.002 0.000 0.254 6 K C -0.571 175.700 176.600 -0.549 0.000 1.032 6 K CA 1.688 57.621 56.287 -0.590 0.000 1.133 6 K CB -0.141 31.809 32.500 -0.916 0.000 0.755 6 K HN 0.442 nan 8.250 nan 0.000 0.469 7 T N 3.580 117.800 114.554 -0.556 0.000 2.841 7 T HA 0.330 4.679 4.350 -0.002 0.000 0.283 7 T C -0.643 173.915 174.700 -0.237 0.000 1.000 7 T CA -0.536 61.374 62.100 -0.318 0.000 0.977 7 T CB 0.395 69.169 68.868 -0.156 0.000 0.979 7 T HN 0.285 nan 8.240 nan 0.000 0.446 8 Y N 1.859 122.088 120.300 -0.118 0.000 2.393 8 Y HA 0.370 4.918 4.550 -0.003 0.000 0.338 8 Y C 0.357 176.209 175.900 -0.081 0.000 1.029 8 Y CA -0.731 57.294 58.100 -0.125 0.000 1.239 8 Y CB 0.703 38.796 38.460 -0.611 0.000 1.170 8 Y HN 0.250 nan 8.280 nan 0.000 0.515 9 V N 6.297 126.318 119.914 0.178 0.000 2.328 9 V HA 0.119 4.237 4.120 -0.002 0.000 0.278 9 V C -0.428 175.740 176.094 0.123 0.000 1.021 9 V CA -0.772 61.599 62.300 0.117 0.000 0.838 9 V CB 1.147 33.013 31.823 0.071 0.000 0.999 9 V HN 0.436 nan 8.190 nan 0.000 0.447 10 L N 7.114 128.412 121.223 0.125 0.000 2.283 10 L HA 0.422 4.760 4.340 -0.002 0.000 0.287 10 L C 0.183 177.074 176.870 0.035 0.000 1.073 10 L CA 0.005 54.902 54.840 0.094 0.000 0.822 10 L CB 0.435 42.555 42.059 0.102 0.000 1.186 10 L HN 0.541 nan 8.230 nan 0.000 0.436 11 K N 6.133 126.550 120.400 0.028 0.000 2.281 11 K HA 0.423 4.742 4.320 -0.002 0.000 0.272 11 K C -1.113 175.438 176.600 -0.082 0.000 1.048 11 K CA -0.841 55.405 56.287 -0.069 0.000 0.898 11 K CB 1.283 33.744 32.500 -0.064 0.000 1.128 11 K HN 0.308 nan 8.250 nan 0.000 0.460 12 L N 3.615 124.756 121.223 -0.137 0.000 2.276 12 L HA 0.260 4.599 4.340 -0.002 0.000 0.286 12 L C -0.703 176.057 176.870 -0.183 0.000 1.061 12 L CA -0.325 54.475 54.840 -0.066 0.000 0.807 12 L CB 0.097 42.131 42.059 -0.041 0.000 1.177 12 L HN 0.432 nan 8.230 nan 0.000 0.429 13 Y N 3.497 123.799 120.300 0.002 0.000 2.434 13 Y HA 0.477 5.026 4.550 -0.002 0.000 0.341 13 Y C 0.316 176.216 175.900 0.001 0.000 0.965 13 Y CA -0.805 57.296 58.100 0.003 0.000 1.205 13 Y CB 1.235 39.697 38.460 0.003 0.000 1.121 13 Y HN 0.389 nan 8.280 nan 0.000 0.507 14 V N 0.441 120.400 119.914 0.075 0.000 2.732 14 V HA 0.977 5.096 4.120 -0.002 0.000 0.310 14 V C -0.274 175.850 176.094 0.050 0.000 1.053 14 V CA -1.027 61.304 62.300 0.052 0.000 0.957 14 V CB 1.740 33.572 31.823 0.016 0.000 1.018 14 V HN 0.721 nan 8.190 nan 0.000 0.452 15 A N 2.902 125.746 122.820 0.039 0.000 2.586 15 A HA 0.943 5.261 4.320 -0.002 0.000 0.320 15 A C 0.435 178.031 177.584 0.020 0.000 1.281 15 A CA 0.161 52.216 52.037 0.031 0.000 0.775 15 A CB -0.046 18.973 19.000 0.031 0.000 1.122 15 A HN 2.750 nan 8.150 nan 0.000 0.470 16 G N 1.257 110.066 108.800 0.015 0.000 2.423 16 G HA2 0.293 4.252 3.960 -0.002 0.000 0.684 16 G HA3 0.293 4.252 3.960 -0.002 0.000 0.684 16 G C -0.919 173.985 174.900 0.007 0.000 1.309 16 G CA -0.313 44.793 45.100 0.010 0.000 0.950 16 G HN 2.014 nan 8.290 nan 0.000 0.587 17 N N -1.312 117.391 118.700 0.005 0.000 2.732 17 N HA 0.474 5.213 4.740 -0.002 0.000 0.235 17 N C 0.004 175.515 175.510 0.002 0.000 1.466 17 N CA 0.340 53.392 53.050 0.003 0.000 0.751 17 N CB 1.041 39.528 38.487 0.001 0.000 1.317 17 N HN 1.070 nan 8.380 nan 0.000 0.525 18 T N -1.656 112.899 114.554 0.002 0.000 2.701 18 T HA 0.266 4.615 4.350 -0.002 0.000 0.303 18 T C -1.090 173.611 174.700 0.001 0.000 1.030 18 T CA -0.843 61.258 62.100 0.002 0.000 1.010 18 T CB 0.740 69.610 68.868 0.002 0.000 1.007 18 T HN 0.175 nan 8.240 nan 0.000 0.532 19 P HA -0.075 nan 4.420 nan 0.000 0.217 19 P C 1.087 178.387 177.300 0.000 0.000 1.151 19 P CA 1.119 64.220 63.100 0.001 0.000 0.828 19 P CB -0.007 31.694 31.700 0.001 0.000 0.788 20 N N 0.147 118.847 118.700 0.000 0.000 2.135 20 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 20 N C 2.085 177.594 175.510 -0.001 0.000 1.027 20 N CA 1.192 54.242 53.050 -0.000 0.000 0.849 20 N CB -1.199 37.288 38.487 -0.000 0.000 1.002 20 N HN 0.150 nan 8.380 nan 0.000 0.425 21 S N 1.161 116.861 115.700 -0.000 0.000 2.390 21 S HA -0.164 4.305 4.470 -0.002 0.000 0.234 21 S C 2.095 176.694 174.600 -0.002 0.000 1.063 21 S CA 1.756 59.956 58.200 -0.001 0.000 1.108 21 S CB -0.431 62.769 63.200 0.000 0.000 0.975 21 S HN 0.134 nan 8.310 nan 0.000 0.442 22 V N 1.796 121.709 119.914 -0.002 0.000 2.427 22 V HA -0.090 4.029 4.120 -0.002 0.000 0.248 22 V C 2.657 178.750 176.094 -0.001 0.000 1.051 22 V CA 2.110 64.409 62.300 -0.002 0.000 1.048 22 V CB -0.860 30.962 31.823 -0.001 0.000 0.666 22 V HN 0.471 nan 8.190 nan 0.000 0.456 23 R N 0.406 120.905 120.500 -0.001 0.000 2.070 23 R HA -0.178 4.161 4.340 -0.002 0.000 0.233 23 R C 2.355 178.655 176.300 -0.000 0.000 1.137 23 R CA 1.826 57.926 56.100 0.000 0.000 0.945 23 R CB -0.530 29.770 30.300 0.000 0.000 0.845 23 R HN 0.473 nan 8.270 nan 0.000 0.430 24 A N 0.823 123.642 122.820 -0.002 0.000 1.933 24 A HA -0.121 4.197 4.320 -0.002 0.000 0.218 24 A C 2.181 179.762 177.584 -0.005 0.000 1.175 24 A CA 1.220 53.255 52.037 -0.003 0.000 0.628 24 A CB -0.543 18.454 19.000 -0.005 0.000 0.814 24 A HN 0.363 nan 8.150 nan 0.000 0.444 25 L N -1.030 120.190 121.223 -0.005 0.000 2.275 25 L HA -0.134 4.205 4.340 -0.002 0.000 0.215 25 L C 2.570 179.439 176.870 -0.003 0.000 1.119 25 L CA 1.036 55.872 54.840 -0.007 0.000 0.790 25 L CB -0.365 41.689 42.059 -0.009 0.000 0.919 25 L HN 0.257 nan 8.230 nan 0.000 0.443 26 K N -0.195 120.205 120.400 0.000 0.000 2.076 26 K HA -0.050 4.269 4.320 -0.002 0.000 0.204 26 K C 2.061 178.666 176.600 0.008 0.000 1.051 26 K CA 1.332 57.622 56.287 0.004 0.000 0.949 26 K CB -0.172 32.331 32.500 0.004 0.000 0.726 26 K HN 0.218 nan 8.250 nan 0.000 0.443 27 T N 2.596 117.153 114.554 0.006 0.000 2.668 27 T HA -0.166 4.183 4.350 -0.002 0.000 0.262 27 T C 1.832 176.539 174.700 0.011 0.000 1.045 27 T CA 1.264 63.370 62.100 0.009 0.000 1.152 27 T CB -0.428 68.443 68.868 0.006 0.000 0.864 27 T HN 0.102 nan 8.240 nan 0.000 0.419 28 L N 2.446 123.669 121.223 0.001 0.000 1.997 28 L HA -0.192 4.146 4.340 -0.002 0.000 0.216 28 L C 2.132 179.006 176.870 0.007 0.000 1.074 28 L CA 1.924 56.759 54.840 -0.009 0.000 0.763 28 L CB -1.074 40.970 42.059 -0.025 0.000 0.890 28 L HN 0.276 nan 8.230 nan 0.000 0.434 29 N N -0.438 118.269 118.700 0.011 0.000 2.104 29 N HA -0.284 4.455 4.740 -0.002 0.000 0.190 29 N C 1.796 177.331 175.510 0.042 0.000 1.024 29 N CA 1.694 54.759 53.050 0.026 0.000 0.853 29 N CB -0.257 38.240 38.487 0.018 0.000 1.008 29 N HN 0.603 nan 8.380 nan 0.000 0.424 30 N N 1.038 119.759 118.700 0.035 0.000 2.069 30 N HA -0.095 4.643 4.740 -0.002 0.000 0.191 30 N C 1.995 177.542 175.510 0.062 0.000 1.031 30 N CA 1.241 54.315 53.050 0.040 0.000 0.852 30 N CB -0.354 38.150 38.487 0.028 0.000 1.018 30 N HN 0.296 nan 8.380 nan 0.000 0.423 31 I N 0.246 120.857 120.570 0.068 0.000 2.127 31 I HA -0.293 3.876 4.170 -0.002 0.000 0.241 31 I C 2.061 178.304 176.117 0.210 0.000 1.075 31 I CA 1.070 62.438 61.300 0.114 0.000 1.334 31 I CB -0.320 37.741 38.000 0.103 0.000 1.040 31 I HN 0.254 nan 8.210 nan 0.000 0.405 32 L N 0.026 121.355 121.223 0.178 0.000 2.083 32 L HA -0.200 4.138 4.340 -0.002 0.000 0.209 32 L C 2.652 179.668 176.870 0.243 0.000 1.083 32 L CA 1.142 56.133 54.840 0.251 0.000 0.752 32 L CB -0.651 41.476 42.059 0.114 0.000 0.899 32 L HN 0.296 nan 8.230 nan 0.000 0.433 33 E N 0.323 120.610 120.200 0.146 0.000 2.028 33 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 33 E C 2.082 178.737 176.600 0.092 0.000 0.988 33 E CA 0.976 57.440 56.400 0.108 0.000 0.799 33 E CB -0.232 29.509 29.700 0.069 0.000 0.755 33 E HN 0.290 nan 8.360 nan 0.000 0.447 34 K N 1.148 121.592 120.400 0.073 0.000 2.296 34 K HA -0.093 4.226 4.320 -0.002 0.000 0.200 34 K C 1.343 177.947 176.600 0.006 0.000 1.048 34 K CA 0.956 57.266 56.287 0.037 0.000 0.966 34 K CB 0.299 32.815 32.500 0.026 0.000 0.754 34 K HN 0.113 nan 8.250 nan 0.000 0.466 35 E N -1.091 119.118 120.200 0.014 0.000 2.228 35 E HA 0.080 4.429 4.350 -0.002 0.000 0.197 35 E C -0.170 176.234 176.600 -0.327 0.000 0.909 35 E CA 0.077 56.371 56.400 -0.177 0.000 0.911 35 E CB 0.290 29.841 29.700 -0.249 0.000 0.887 35 E HN 0.088 nan 8.360 nan 0.000 0.481 36 F N 2.559 122.550 119.950 0.068 0.000 2.611 36 F HA 0.260 4.788 4.527 0.002 0.000 0.321 36 F C -0.337 175.541 175.800 0.131 0.000 1.208 36 F CA -0.697 57.385 58.000 0.137 0.000 1.249 36 F CB 0.081 39.211 39.000 0.217 0.000 1.514 36 F HN -0.398 nan 8.300 nan 0.000 0.561 37 K N 1.190 121.684 120.400 0.156 0.000 2.366 37 K HA 0.207 4.526 4.320 -0.002 0.000 0.272 37 K C 1.271 177.948 176.600 0.128 0.000 1.151 37 K CA 0.816 57.171 56.287 0.113 0.000 1.173 37 K CB -0.378 32.154 32.500 0.053 0.000 0.853 37 K HN 0.748 nan 8.250 nan 0.000 0.473 38 G N 1.648 110.525 108.800 0.129 0.000 5.426 38 G HA2 -0.455 3.504 3.960 -0.002 0.000 0.297 38 G HA3 -0.455 3.504 3.960 -0.002 0.000 0.297 38 G C 1.121 176.099 174.900 0.129 0.000 1.422 38 G CA 0.111 45.268 45.100 0.096 0.000 0.938 38 G HN 0.351 nan 8.290 nan 0.000 0.754 39 V N 0.097 120.103 119.914 0.154 0.000 2.352 39 V HA -0.305 3.813 4.120 -0.002 0.000 0.247 39 V C 1.618 177.763 176.094 0.085 0.000 1.073 39 V CA 2.843 65.245 62.300 0.171 0.000 1.104 39 V CB -1.089 30.991 31.823 0.428 0.000 0.847 39 V HN 0.709 nan 8.190 nan 0.000 0.472 40 Y N -1.033 119.394 120.300 0.211 0.000 2.446 40 Y HA 0.730 5.278 4.550 -0.003 0.000 0.338 40 Y C 0.171 176.127 175.900 0.093 0.000 1.055 40 Y CA -0.132 58.052 58.100 0.141 0.000 1.101 40 Y CB 1.668 40.123 38.460 -0.007 0.000 1.221 40 Y HN 0.336 nan 8.280 nan 0.000 0.460 41 A N 2.536 125.478 122.820 0.204 0.000 2.498 41 A HA 0.756 5.074 4.320 -0.002 0.000 0.298 41 A C -2.136 175.509 177.584 0.102 0.000 1.075 41 A CA -0.657 51.452 52.037 0.121 0.000 0.714 41 A CB 1.525 20.566 19.000 0.068 0.000 1.299 41 A HN 0.650 nan 8.150 nan 0.000 0.407 42 L N 0.682 121.942 121.223 0.062 0.000 2.322 42 L HA 0.847 5.185 4.340 -0.002 0.000 0.269 42 L C -0.217 176.656 176.870 0.004 0.000 1.012 42 L CA -0.265 54.594 54.840 0.032 0.000 0.815 42 L CB 1.648 43.718 42.059 0.018 0.000 1.295 42 L HN 0.714 nan 8.230 nan 0.000 0.438 43 K N 3.022 123.407 120.400 -0.025 0.000 2.707 43 K HA 0.440 4.759 4.320 -0.002 0.000 0.283 43 K C -2.017 174.517 176.600 -0.110 0.000 1.105 43 K CA -0.504 55.748 56.287 -0.057 0.000 1.018 43 K CB 1.252 33.718 32.500 -0.056 0.000 1.315 43 K HN 0.442 nan 8.250 nan 0.000 0.495 44 V N 5.140 124.996 119.914 -0.097 0.000 2.546 44 V HA 0.429 4.548 4.120 -0.002 0.000 0.284 44 V C 0.236 176.236 176.094 -0.157 0.000 1.050 44 V CA -0.621 61.606 62.300 -0.121 0.000 0.981 44 V CB 1.195 32.976 31.823 -0.069 0.000 0.990 44 V HN 0.563 nan 8.190 nan 0.000 0.474 45 I N 3.129 123.561 120.570 -0.229 0.000 2.406 45 I HA 0.371 4.540 4.170 -0.002 0.000 0.290 45 I C -0.501 175.566 176.117 -0.083 0.000 0.999 45 I CA -0.478 60.697 61.300 -0.210 0.000 1.124 45 I CB 1.675 39.407 38.000 -0.446 0.000 1.289 45 I HN 0.578 nan 8.210 nan 0.000 0.441 46 D N 5.644 126.025 120.400 -0.031 0.000 2.428 46 D HA 0.213 4.852 4.640 -0.002 0.000 0.221 46 D C 1.130 177.450 176.300 0.033 0.000 1.123 46 D CA -0.401 53.602 54.000 0.004 0.000 0.869 46 D CB 1.368 42.167 40.800 -0.001 0.000 1.032 46 D HN 0.381 nan 8.370 nan 0.000 0.506 47 V N 2.213 122.164 119.914 0.062 0.000 3.141 47 V HA -0.096 4.023 4.120 -0.002 0.000 0.265 47 V C 1.699 177.819 176.094 0.044 0.000 1.126 47 V CA 0.532 62.877 62.300 0.074 0.000 1.141 47 V CB -0.559 31.320 31.823 0.093 0.000 0.743 47 V HN 0.387 nan 8.190 nan 0.000 0.492 48 L N 0.712 121.954 121.223 0.032 0.000 2.049 48 L HA 0.030 4.369 4.340 -0.002 0.000 0.203 48 L C 2.550 179.431 176.870 0.019 0.000 1.074 48 L CA 2.296 57.149 54.840 0.022 0.000 0.749 48 L CB -1.628 40.441 42.059 0.017 0.000 0.907 48 L HN 0.410 nan 8.230 nan 0.000 0.439 49 K N -0.197 120.213 120.400 0.016 0.000 2.074 49 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 49 K C 0.608 177.218 176.600 0.016 0.000 1.048 49 K CA 1.315 57.610 56.287 0.013 0.000 0.926 49 K CB 0.194 32.699 32.500 0.009 0.000 0.713 49 K HN 0.189 nan 8.250 nan 0.000 0.444 50 N N -1.440 117.274 118.700 0.023 0.000 2.616 50 N HA 0.152 4.891 4.740 -0.002 0.000 0.281 50 N C -2.694 172.841 175.510 0.042 0.000 1.145 50 N CA -1.326 51.740 53.050 0.028 0.000 0.919 50 N CB 2.085 40.587 38.487 0.025 0.000 1.509 50 N HN -0.195 nan 8.380 nan 0.000 0.537 51 P HA 0.080 nan 4.420 nan 0.000 0.216 51 P C -0.402 176.922 177.300 0.041 0.000 1.154 51 P CA 0.733 63.858 63.100 0.041 0.000 0.857 51 P CB 0.434 32.150 31.700 0.026 0.000 0.787 52 Q N 0.332 120.151 119.800 0.031 0.000 2.247 52 Q HA 0.127 4.466 4.340 -0.002 0.000 0.288 52 Q C -0.408 175.616 176.000 0.040 0.000 1.079 52 Q CA 0.505 56.324 55.803 0.027 0.000 0.932 52 Q CB -0.497 28.253 28.738 0.020 0.000 1.133 52 Q HN 0.005 nan 8.270 nan 0.000 0.377 53 L N 1.994 123.238 121.223 0.035 0.000 2.397 53 L HA 0.399 4.738 4.340 -0.002 0.000 0.271 53 L C 0.573 177.467 176.870 0.041 0.000 1.148 53 L CA 0.074 54.944 54.840 0.050 0.000 0.825 53 L CB 0.308 42.376 42.059 0.016 0.000 1.117 53 L HN 0.775 nan 8.230 nan 0.000 0.456 54 A N 2.650 125.503 122.820 0.055 0.000 2.292 54 A HA 0.216 4.535 4.320 -0.002 0.000 0.265 54 A C 1.237 178.840 177.584 0.031 0.000 1.133 54 A CA -0.131 51.930 52.037 0.039 0.000 0.807 54 A CB 0.055 19.080 19.000 0.042 0.000 1.102 54 A HN 0.863 nan 8.150 nan 0.000 0.502 55 E N -0.186 120.028 120.200 0.024 0.000 2.110 55 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 55 E C 0.886 177.499 176.600 0.021 0.000 0.988 55 E CA 1.392 57.803 56.400 0.018 0.000 0.804 55 E CB 0.003 29.712 29.700 0.014 0.000 0.745 55 E HN 0.710 nan 8.360 nan 0.000 0.458 56 E N 0.949 121.166 120.200 0.029 0.000 2.437 56 E HA 0.009 4.358 4.350 -0.002 0.000 0.189 56 E C -0.643 175.985 176.600 0.048 0.000 1.054 56 E CA 0.003 56.423 56.400 0.034 0.000 0.874 56 E CB 0.268 29.989 29.700 0.034 0.000 1.011 56 E HN 0.158 nan 8.360 nan 0.000 0.474 57 D N 1.542 121.972 120.400 0.050 0.000 2.198 57 D HA 0.269 4.908 4.640 -0.002 0.000 0.247 57 D C -0.146 176.157 176.300 0.005 0.000 1.010 57 D CA -0.253 53.789 54.000 0.070 0.000 0.880 57 D CB 1.237 42.109 40.800 0.121 0.000 1.209 57 D HN -0.059 nan 8.370 nan 0.000 0.451 58 K N 0.084 120.461 120.400 -0.038 0.000 2.568 58 K HA 0.585 4.904 4.320 -0.002 0.000 0.273 58 K C -1.626 174.814 176.600 -0.267 0.000 0.951 58 K CA -0.771 55.443 56.287 -0.123 0.000 0.854 58 K CB 1.290 33.755 32.500 -0.059 0.000 1.424 58 K HN 0.312 nan 8.250 nan 0.000 0.427 59 I N 3.147 123.518 120.570 -0.332 0.000 2.433 59 I HA 0.394 4.563 4.170 -0.002 0.000 0.292 59 I C -0.648 175.362 176.117 -0.178 0.000 1.001 59 I CA -1.176 59.876 61.300 -0.414 0.000 1.119 59 I CB 1.582 39.262 38.000 -0.534 0.000 1.289 59 I HN 0.426 nan 8.210 nan 0.000 0.438 60 L N 4.640 125.803 121.223 -0.099 0.000 2.333 60 L HA 0.668 5.007 4.340 -0.002 0.000 0.269 60 L C 0.407 177.258 176.870 -0.031 0.000 1.010 60 L CA -0.927 53.883 54.840 -0.050 0.000 0.818 60 L CB 1.865 43.911 42.059 -0.023 0.000 1.306 60 L HN 0.645 nan 8.230 nan 0.000 0.430 61 A N 1.110 123.914 122.820 -0.026 0.000 2.561 61 A HA 0.170 4.489 4.320 -0.002 0.000 0.234 61 A C 1.144 178.724 177.584 -0.006 0.000 1.055 61 A CA 0.181 52.208 52.037 -0.016 0.000 0.756 61 A CB 0.108 19.098 19.000 -0.016 0.000 0.986 61 A HN 0.889 nan 8.150 nan 0.000 0.505 62 T N 3.366 117.920 114.554 -0.000 0.000 2.701 62 T HA -0.063 4.286 4.350 -0.002 0.000 0.263 62 T C -0.560 174.136 174.700 -0.006 0.000 1.040 62 T CA 2.072 64.173 62.100 0.003 0.000 1.147 62 T CB -1.130 67.742 68.868 0.007 0.000 0.865 62 T HN 0.611 nan 8.240 nan 0.000 0.426 63 P HA -0.205 nan 4.420 nan 0.000 0.218 63 P C 1.880 179.172 177.300 -0.014 0.000 1.152 63 P CA 1.877 64.971 63.100 -0.011 0.000 0.857 63 P CB -0.430 31.265 31.700 -0.010 0.000 0.787 64 T N -2.276 112.270 114.554 -0.013 0.000 2.542 64 T HA -0.162 4.186 4.350 -0.002 0.000 0.257 64 T C 1.703 176.392 174.700 -0.019 0.000 1.111 64 T CA 1.308 63.399 62.100 -0.015 0.000 1.203 64 T CB -1.313 67.547 68.868 -0.014 0.000 0.866 64 T HN -0.142 nan 8.240 nan 0.000 0.399 65 L N 2.311 123.523 121.223 -0.018 0.000 2.046 65 L HA 0.162 4.501 4.340 -0.002 0.000 0.208 65 L C 3.262 180.111 176.870 -0.036 0.000 1.077 65 L CA 1.766 56.591 54.840 -0.026 0.000 0.747 65 L CB -1.344 40.705 42.059 -0.016 0.000 0.896 65 L HN 0.540 nan 8.230 nan 0.000 0.432 66 A N -0.638 122.163 122.820 -0.030 0.000 2.084 66 A HA -0.294 4.025 4.320 -0.002 0.000 0.221 66 A C 2.333 179.891 177.584 -0.044 0.000 1.161 66 A CA 1.945 53.958 52.037 -0.041 0.000 0.653 66 A CB -0.528 18.453 19.000 -0.032 0.000 0.802 66 A HN 0.319 nan 8.150 nan 0.000 0.457 67 K N 0.402 120.781 120.400 -0.034 0.000 2.063 67 K HA -0.135 4.183 4.320 -0.002 0.000 0.208 67 K C 1.709 178.287 176.600 -0.036 0.000 1.048 67 K CA 2.160 58.429 56.287 -0.031 0.000 0.928 67 K CB -0.777 31.708 32.500 -0.024 0.000 0.713 67 K HN 0.565 nan 8.250 nan 0.000 0.442 68 V N -0.838 119.050 119.914 -0.044 0.000 3.041 68 V HA 0.168 4.287 4.120 -0.002 0.000 0.260 68 V C 1.074 177.132 176.094 -0.060 0.000 1.105 68 V CA 0.197 62.468 62.300 -0.048 0.000 1.125 68 V CB -0.732 31.055 31.823 -0.059 0.000 0.730 68 V HN 0.076 nan 8.190 nan 0.000 0.479 69 L N 0.832 122.007 121.223 -0.080 0.000 2.473 69 L HA 0.296 4.635 4.340 -0.002 0.000 0.268 69 L C -2.034 174.767 176.870 -0.115 0.000 1.215 69 L CA -1.552 53.214 54.840 -0.124 0.000 0.823 69 L CB -0.338 41.629 42.059 -0.154 0.000 1.099 69 L HN 0.093 nan 8.230 nan 0.000 0.483 70 P HA 0.085 nan 4.420 nan 0.000 0.271 70 P C -2.033 175.225 177.300 -0.070 0.000 1.220 70 P CA -0.981 62.069 63.100 -0.083 0.000 0.768 70 P CB 0.421 32.049 31.700 -0.119 0.000 0.848 71 P HA -0.234 nan 4.420 nan 0.000 0.221 71 P C -0.966 176.326 177.300 -0.014 0.000 1.160 71 P CA 2.800 65.894 63.100 -0.010 0.000 0.933 71 P CB -1.782 29.925 31.700 0.012 0.000 0.793 72 P HA -0.111 nan 4.420 nan 0.000 0.218 72 P C 1.397 178.676 177.300 -0.035 0.000 1.146 72 P CA 1.449 64.561 63.100 0.019 0.000 0.813 72 P CB -0.391 31.363 31.700 0.090 0.000 0.778 73 V N 0.390 120.238 119.914 -0.111 0.000 2.599 73 V HA -0.045 4.074 4.120 -0.002 0.000 0.245 73 V C 2.810 178.832 176.094 -0.120 0.000 1.046 73 V CA 1.157 63.351 62.300 -0.177 0.000 1.065 73 V CB -0.910 30.688 31.823 -0.374 0.000 0.703 73 V HN 0.025 nan 8.190 nan 0.000 0.464 74 R N 0.036 120.476 120.500 -0.100 0.000 2.105 74 R HA -0.130 4.209 4.340 -0.002 0.000 0.239 74 R C 2.526 178.799 176.300 -0.045 0.000 1.135 74 R CA 1.101 57.161 56.100 -0.067 0.000 0.967 74 R CB -0.380 29.889 30.300 -0.052 0.000 0.861 74 R HN 0.414 nan 8.270 nan 0.000 0.442 75 R N 0.890 121.368 120.500 -0.038 0.000 2.103 75 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 75 R C 2.255 178.541 176.300 -0.024 0.000 1.132 75 R CA 1.406 57.492 56.100 -0.024 0.000 0.925 75 R CB -0.769 29.521 30.300 -0.016 0.000 0.842 75 R HN 0.223 nan 8.270 nan 0.000 0.430 76 I N 0.651 121.204 120.570 -0.028 0.000 2.361 76 I HA -0.200 3.969 4.170 -0.002 0.000 0.251 76 I C 2.317 178.419 176.117 -0.025 0.000 1.133 76 I CA 0.991 62.276 61.300 -0.024 0.000 1.413 76 I CB -1.024 36.959 38.000 -0.029 0.000 1.073 76 I HN 0.019 nan 8.210 nan 0.000 0.424 77 I N 1.428 121.978 120.570 -0.034 0.000 2.500 77 I HA -0.056 4.113 4.170 -0.002 0.000 0.252 77 I C 2.634 178.740 176.117 -0.018 0.000 1.142 77 I CA 1.160 62.444 61.300 -0.027 0.000 1.451 77 I CB -0.866 37.111 38.000 -0.038 0.000 1.093 77 I HN 0.149 nan 8.210 nan 0.000 0.430 78 G N -0.198 108.591 108.800 -0.019 0.000 2.402 78 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.216 78 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.216 78 G C 1.300 176.194 174.900 -0.009 0.000 1.162 78 G CA 0.888 45.979 45.100 -0.014 0.000 0.777 78 G HN 0.305 nan 8.290 nan 0.000 0.539 79 D N 0.261 120.656 120.400 -0.010 0.000 2.117 79 D HA -0.012 4.626 4.640 -0.002 0.000 0.198 79 D C 2.431 178.729 176.300 -0.004 0.000 0.982 79 D CA 0.325 54.322 54.000 -0.006 0.000 0.828 79 D CB -0.144 40.652 40.800 -0.006 0.000 0.967 79 D HN 0.212 nan 8.370 nan 0.000 0.464 80 L N -0.149 121.071 121.223 -0.005 0.000 2.450 80 L HA -0.114 4.225 4.340 -0.002 0.000 0.224 80 L C 2.066 178.937 176.870 0.003 0.000 1.149 80 L CA 0.553 55.392 54.840 -0.001 0.000 0.816 80 L CB -0.100 41.957 42.059 -0.003 0.000 0.932 80 L HN 0.049 nan 8.230 nan 0.000 0.449 81 S N -0.494 115.206 115.700 0.001 0.000 2.517 81 S HA 0.119 4.588 4.470 -0.002 0.000 0.228 81 S C 0.929 175.530 174.600 0.002 0.000 1.060 81 S CA -0.047 58.155 58.200 0.004 0.000 0.937 81 S CB 0.304 63.506 63.200 0.002 0.000 0.840 81 S HN 0.406 nan 8.310 nan 0.000 0.546 82 N N 1.562 120.261 118.700 -0.001 0.000 3.228 82 N HA 0.358 5.097 4.740 -0.002 0.000 0.289 82 N C 0.214 175.723 175.510 -0.001 0.000 1.419 82 N CA -0.051 52.998 53.050 -0.001 0.000 1.088 82 N CB 1.170 39.656 38.487 -0.002 0.000 1.357 82 N HN 0.357 nan 8.380 nan 0.000 0.504 83 R N -0.211 120.289 120.500 -0.000 0.000 1.621 83 R HA -0.018 4.321 4.340 -0.002 0.000 0.034 83 R C -0.351 175.950 176.300 0.000 0.000 0.812 83 R CA 0.182 56.282 56.100 -0.000 0.000 3.357 83 R CB 0.174 30.473 30.300 -0.001 0.000 0.828 83 R HN -0.030 nan 8.270 nan 0.000 0.567 84 E N 0.686 120.887 120.200 0.001 0.000 2.572 84 E HA 0.144 4.492 4.350 -0.002 0.000 0.220 84 E C -0.170 176.433 176.600 0.004 0.000 0.945 84 E CA 0.056 56.457 56.400 0.002 0.000 1.070 84 E CB 0.895 30.596 29.700 0.002 0.000 1.090 84 E HN 0.097 nan 8.360 nan 0.000 0.506 85 K N 0.093 120.496 120.400 0.005 0.000 2.927 85 K HA -0.195 4.124 4.320 -0.002 0.000 0.265 85 K C 1.326 177.932 176.600 0.011 0.000 1.037 85 K CA 0.966 57.257 56.287 0.007 0.000 0.783 85 K CB -2.485 30.018 32.500 0.005 0.000 1.211 85 K HN 0.246 nan 8.250 nan 0.000 0.470 86 V N -3.173 116.748 119.914 0.011 0.000 2.788 86 V HA 0.087 4.205 4.120 -0.002 0.000 0.251 86 V C 0.999 177.107 176.094 0.025 0.000 1.068 86 V CA 0.648 62.957 62.300 0.016 0.000 1.090 86 V CB -0.277 31.553 31.823 0.011 0.000 0.710 86 V HN 0.257 nan 8.190 nan 0.000 0.467 87 L N 1.255 122.492 121.223 0.023 0.000 2.433 87 L HA 0.377 4.716 4.340 -0.002 0.000 0.284 87 L C 0.946 177.841 176.870 0.041 0.000 1.120 87 L CA 0.469 55.330 54.840 0.035 0.000 0.879 87 L CB 0.008 42.082 42.059 0.025 0.000 1.232 87 L HN 0.119 nan 8.230 nan 0.000 0.454 88 I N 3.501 124.108 120.570 0.062 0.000 2.110 88 I HA 0.058 4.227 4.170 -0.002 0.000 0.236 88 I C 1.394 177.535 176.117 0.040 0.000 1.068 88 I CA 1.363 62.692 61.300 0.048 0.000 1.333 88 I CB -0.380 37.656 38.000 0.059 0.000 1.054 88 I HN 0.769 nan 8.210 nan 0.000 0.402 89 G N -0.578 108.268 108.800 0.076 0.000 2.650 89 G HA2 0.642 4.601 3.960 -0.002 0.000 0.310 89 G HA3 0.642 4.601 3.960 -0.002 0.000 0.310 89 G C -1.485 173.510 174.900 0.158 0.000 1.270 89 G CA -0.292 44.843 45.100 0.060 0.000 0.810 89 G HN 0.239 nan 8.290 nan 0.000 0.493 90 L N -2.805 118.502 121.223 0.140 0.000 2.933 90 L HA 0.943 5.282 4.340 -0.002 0.000 0.271 90 L C -2.297 174.681 176.870 0.181 0.000 1.071 90 L CA -0.942 54.045 54.840 0.245 0.000 0.938 90 L CB 2.075 44.213 42.059 0.131 0.000 1.534 90 L HN 0.643 nan 8.230 nan 0.000 0.396 91 D N 0.105 120.636 120.400 0.219 0.000 2.583 91 D HA 0.705 5.344 4.640 -0.002 0.000 0.248 91 D C -1.959 174.410 176.300 0.115 0.000 1.209 91 D CA -0.251 53.841 54.000 0.153 0.000 0.848 91 D CB 2.903 43.831 40.800 0.212 0.000 1.431 91 D HN 0.732 nan 8.370 nan 0.000 0.436 92 L N 2.227 123.502 121.223 0.087 0.000 2.376 92 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 92 L C -1.559 175.387 176.870 0.125 0.000 0.987 92 L CA -0.350 54.539 54.840 0.083 0.000 0.828 92 L CB 1.159 43.229 42.059 0.017 0.000 1.249 92 L HN 0.436 nan 8.230 nan 0.000 0.409 93 L N 4.244 125.565 121.223 0.163 0.000 2.322 93 L HA 0.459 4.798 4.340 -0.002 0.000 0.269 93 L C -1.294 175.760 176.870 0.306 0.000 1.012 93 L CA -0.922 54.029 54.840 0.184 0.000 0.815 93 L CB 1.763 43.894 42.059 0.120 0.000 1.295 93 L HN 0.565 nan 8.230 nan 0.000 0.438 94 Y N 1.684 122.029 120.300 0.075 0.000 2.511 94 Y HA 0.219 4.767 4.550 -0.003 0.000 0.356 94 Y C 0.298 176.165 175.900 -0.055 0.000 1.002 94 Y CA -1.031 57.065 58.100 -0.008 0.000 1.127 94 Y CB 0.308 38.763 38.460 -0.008 0.000 1.137 94 Y HN 0.699 nan 8.280 nan 0.000 0.652 95 E N -0.230 119.876 120.200 -0.156 0.000 3.884 95 E HA 0.311 4.660 4.350 -0.002 0.000 0.434 95 E C 0.177 176.594 176.600 -0.305 0.000 0.672 95 E CA -0.213 56.078 56.400 -0.181 0.000 2.669 95 E CB 0.884 30.535 29.700 -0.082 0.000 2.107 95 E HN 0.412 nan 8.360 nan 0.000 0.613 96 E N -0.820 119.262 120.200 -0.197 0.000 3.844 96 E HA 0.318 4.667 4.350 -0.002 0.000 0.201 96 E C -0.066 176.461 176.600 -0.121 0.000 1.278 96 E CA -0.109 56.176 56.400 -0.191 0.000 1.565 96 E CB 0.960 30.566 29.700 -0.156 0.000 1.543 96 E HN 0.477 nan 8.360 nan 0.000 0.584 97 I N -0.174 120.346 120.570 -0.083 0.000 3.181 97 I HA 0.537 4.706 4.170 -0.002 0.000 0.311 97 I C -0.183 175.911 176.117 -0.039 0.000 1.287 97 I CA -1.102 60.166 61.300 -0.053 0.000 0.958 97 I CB 2.336 40.309 38.000 -0.045 0.000 1.294 97 I HN 0.242 nan 8.210 nan 0.000 0.467 98 G N 0.000 108.784 108.800 -0.026 0.000 5.446 98 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 98 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 98 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925