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 1yd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKIRKKIL LAPEEPGVYI FKNKGVPIYI GKAKRLSNRL RSYLNPQTEK DATA SEQUENCE VFRIGEEADE LETIVVMNER EAFILEANLI KKYRPKYNV 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.207 122.607 120.400 -0.001 0.000 2.485 2 K HA -0.060 4.260 4.320 -0.000 0.000 0.277 2 K C 0.568 177.175 176.600 0.011 0.000 0.990 2 K CA 0.216 56.506 56.287 0.006 0.000 0.994 2 K CB 0.714 33.219 32.500 0.009 0.000 0.906 2 K HN 0.593 nan 8.250 nan 0.000 0.488 3 E N 3.426 123.630 120.200 0.008 0.000 2.118 3 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 3 E C 1.515 178.117 176.600 0.005 0.000 0.992 3 E CA 1.813 58.218 56.400 0.008 0.000 0.804 3 E CB 0.118 29.821 29.700 0.006 0.000 0.741 3 E HN 0.568 nan 8.360 nan 0.000 0.458 4 K N -0.022 120.379 120.400 0.002 0.000 2.147 4 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 4 K C 2.086 178.680 176.600 -0.009 0.000 1.049 4 K CA 1.594 57.878 56.287 -0.005 0.000 0.936 4 K CB -0.330 32.165 32.500 -0.008 0.000 0.722 4 K HN 0.193 nan 8.250 nan 0.000 0.446 5 I N 1.248 121.820 120.570 0.002 0.000 2.286 5 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 5 I C 2.954 179.077 176.117 0.009 0.000 1.104 5 I CA 0.896 62.199 61.300 0.006 0.000 1.397 5 I CB -0.262 37.772 38.000 0.055 0.000 1.072 5 I HN 0.212 nan 8.210 nan 0.000 0.417 6 R N 1.678 122.190 120.500 0.020 0.000 2.091 6 R HA -0.246 4.094 4.340 -0.000 0.000 0.238 6 R C 2.346 178.649 176.300 0.005 0.000 1.136 6 R CA 1.863 57.975 56.100 0.021 0.000 0.959 6 R CB -0.170 30.143 30.300 0.022 0.000 0.856 6 R HN 0.202 nan 8.270 nan 0.000 0.437 7 K N 0.568 120.967 120.400 -0.001 0.000 2.032 7 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 7 K C 2.101 178.690 176.600 -0.018 0.000 1.048 7 K CA 1.989 58.271 56.287 -0.008 0.000 0.927 7 K CB -0.080 32.416 32.500 -0.008 0.000 0.712 7 K HN -0.031 nan 8.250 nan 0.000 0.441 8 K N 1.081 121.463 120.400 -0.030 0.000 2.057 8 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 8 K C 1.876 178.442 176.600 -0.058 0.000 1.049 8 K CA 1.483 57.740 56.287 -0.050 0.000 0.931 8 K CB -0.197 32.259 32.500 -0.074 0.000 0.714 8 K HN 0.215 nan 8.250 nan 0.000 0.440 9 I N 0.425 120.964 120.570 -0.052 0.000 2.163 9 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 9 I C 1.989 178.092 176.117 -0.024 0.000 1.085 9 I CA 1.246 62.518 61.300 -0.046 0.000 1.347 9 I CB -0.197 37.797 38.000 -0.010 0.000 1.044 9 I HN 0.162 nan 8.210 nan 0.000 0.408 10 L N -0.081 121.136 121.223 -0.011 0.000 2.291 10 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 10 L C 2.158 179.023 176.870 -0.009 0.000 1.120 10 L CA 0.829 55.666 54.840 -0.005 0.000 0.799 10 L CB -0.219 41.840 42.059 0.001 0.000 0.925 10 L HN 0.288 nan 8.230 nan 0.000 0.446 11 L N -0.461 120.752 121.223 -0.016 0.000 2.567 11 L HA 0.186 4.526 4.340 -0.000 0.000 0.225 11 L C 1.359 178.218 176.870 -0.018 0.000 1.119 11 L CA -0.523 54.308 54.840 -0.015 0.000 0.871 11 L CB -0.205 41.843 42.059 -0.017 0.000 1.036 11 L HN 0.101 nan 8.230 nan 0.000 0.459 12 A N 1.690 124.495 122.820 -0.025 0.000 2.498 12 A HA 0.284 4.604 4.320 -0.000 0.000 0.239 12 A C -2.049 175.528 177.584 -0.012 0.000 1.068 12 A CA -0.784 51.237 52.037 -0.027 0.000 0.766 12 A CB -0.498 18.477 19.000 -0.043 0.000 1.003 12 A HN -0.021 nan 8.150 nan 0.000 0.497 13 P HA 0.197 nan 4.420 nan 0.000 0.276 13 P C -0.642 176.664 177.300 0.010 0.000 1.252 13 P CA -0.403 62.699 63.100 0.002 0.000 0.802 13 P CB 0.621 32.323 31.700 0.004 0.000 1.035 14 E N 0.972 121.179 120.200 0.012 0.000 2.110 14 E HA 0.126 4.476 4.350 -0.000 0.000 0.300 14 E C -0.075 176.538 176.600 0.022 0.000 1.278 14 E CA 0.059 56.470 56.400 0.018 0.000 1.365 14 E CB 0.004 29.713 29.700 0.016 0.000 1.283 14 E HN 0.306 nan 8.360 nan 0.000 0.490 15 E N 1.524 121.740 120.200 0.027 0.000 2.383 15 E HA 0.318 4.667 4.350 -0.000 0.000 0.275 15 E C -2.587 174.038 176.600 0.042 0.000 0.918 15 E CA -2.336 54.082 56.400 0.030 0.000 0.764 15 E CB 1.972 31.686 29.700 0.023 0.000 1.252 15 E HN 0.062 nan 8.360 nan 0.000 0.449 16 P HA 0.330 nan 4.420 nan 0.000 0.272 16 P C -0.193 177.143 177.300 0.060 0.000 1.223 16 P CA 0.064 63.200 63.100 0.060 0.000 0.784 16 P CB 0.949 32.682 31.700 0.055 0.000 0.923 17 G N -0.200 108.647 108.800 0.078 0.000 2.441 17 G HA2 0.446 4.405 3.960 -0.000 0.000 0.294 17 G HA3 0.446 4.405 3.960 -0.000 0.000 0.294 17 G C -1.999 172.953 174.900 0.087 0.000 1.393 17 G CA -0.463 44.680 45.100 0.072 0.000 0.796 17 G HN 0.378 nan 8.290 nan 0.000 0.494 18 V N 0.545 120.491 119.914 0.053 0.000 2.680 18 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 18 V C -0.862 175.248 176.094 0.027 0.000 1.052 18 V CA -0.713 61.581 62.300 -0.010 0.000 0.908 18 V CB 1.343 33.127 31.823 -0.064 0.000 1.001 18 V HN 0.948 nan 8.190 nan 0.000 0.431 19 Y N 2.622 122.885 120.300 -0.062 0.000 2.536 19 Y HA 0.895 5.445 4.550 -0.000 0.000 0.347 19 Y C -0.863 174.949 175.900 -0.146 0.000 1.000 19 Y CA -1.672 56.346 58.100 -0.137 0.000 1.051 19 Y CB 1.609 39.961 38.460 -0.179 0.000 1.259 19 Y HN 0.419 nan 8.280 nan 0.000 0.468 20 I N 3.915 124.433 120.570 -0.087 0.000 2.497 20 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 20 I C -1.403 174.645 176.117 -0.116 0.000 1.060 20 I CA -0.472 60.766 61.300 -0.104 0.000 1.071 20 I CB 1.149 39.058 38.000 -0.151 0.000 1.216 20 I HN 0.514 nan 8.210 nan 0.000 0.442 21 F N 5.467 125.462 119.950 0.076 0.000 2.412 21 F HA 0.444 4.971 4.527 -0.000 0.000 0.348 21 F C 0.580 176.390 175.800 0.017 0.000 1.102 21 F CA 0.051 58.077 58.000 0.042 0.000 1.196 21 F CB 0.928 39.969 39.000 0.069 0.000 1.144 21 F HN 0.281 nan 8.300 nan 0.000 0.541 22 K N 2.059 122.554 120.400 0.158 0.000 2.443 22 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 22 K C -1.223 175.423 176.600 0.076 0.000 0.972 22 K CA -1.113 55.214 56.287 0.066 0.000 0.833 22 K CB 2.581 35.069 32.500 -0.019 0.000 1.317 22 K HN 0.599 nan 8.250 nan 0.000 0.441 23 N N 1.444 120.174 118.700 0.049 0.000 2.371 23 N HA 0.122 4.862 4.740 -0.000 0.000 0.291 23 N C -1.157 174.364 175.510 0.017 0.000 1.053 23 N CA -0.401 52.672 53.050 0.039 0.000 0.870 23 N CB 0.814 39.331 38.487 0.050 0.000 1.503 23 N HN 0.555 nan 8.380 nan 0.000 0.485 24 K N 2.215 122.622 120.400 0.011 0.000 3.071 24 K HA -0.237 4.083 4.320 -0.000 0.000 0.262 24 K C 0.702 177.301 176.600 -0.001 0.000 0.977 24 K CA 0.777 57.067 56.287 0.005 0.000 0.721 24 K CB -1.551 30.953 32.500 0.007 0.000 1.293 24 K HN 1.033 nan 8.250 nan 0.000 0.475 25 G N -1.621 107.173 108.800 -0.010 0.000 2.179 25 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.260 25 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.260 25 G C 0.117 174.993 174.900 -0.040 0.000 0.977 25 G CA 0.144 45.230 45.100 -0.023 0.000 0.641 25 G HN 0.279 nan 8.290 nan 0.000 0.533 26 V N 1.734 121.630 119.914 -0.031 0.000 2.398 26 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 26 V C -1.915 174.143 176.094 -0.061 0.000 1.026 26 V CA -1.888 60.388 62.300 -0.040 0.000 0.868 26 V CB 1.888 33.710 31.823 -0.003 0.000 0.982 26 V HN 0.057 nan 8.190 nan 0.000 0.443 27 P HA 0.171 nan 4.420 nan 0.000 0.264 27 P C 0.722 178.028 177.300 0.010 0.000 1.193 27 P CA 0.235 63.262 63.100 -0.122 0.000 0.763 27 P CB 0.435 31.945 31.700 -0.317 0.000 0.810 28 I N -0.043 120.598 120.570 0.118 0.000 4.187 28 I HA 0.391 4.560 4.170 -0.000 0.000 0.326 28 I C -0.362 175.991 176.117 0.393 0.000 1.302 28 I CA 0.179 61.606 61.300 0.211 0.000 1.196 28 I CB 0.315 38.476 38.000 0.268 0.000 1.095 28 I HN 0.110 nan 8.210 nan 0.000 0.411 29 Y N 1.560 121.988 120.300 0.214 0.000 2.436 29 Y HA 0.653 5.203 4.550 -0.000 0.000 0.327 29 Y C -1.777 174.203 175.900 0.134 0.000 1.138 29 Y CA -1.302 56.928 58.100 0.216 0.000 1.042 29 Y CB 1.620 40.244 38.460 0.273 0.000 1.302 29 Y HN -0.042 nan 8.280 nan 0.000 0.439 30 I N 5.333 125.492 120.570 -0.684 0.000 2.465 30 I HA 0.805 4.974 4.170 -0.000 0.000 0.291 30 I C 0.163 175.701 176.117 -0.964 0.000 1.014 30 I CA -0.686 60.243 61.300 -0.619 0.000 1.093 30 I CB 2.044 39.827 38.000 -0.361 0.000 1.267 30 I HN 0.792 nan 8.210 nan 0.000 0.431 31 G N 4.732 112.902 108.800 -1.049 0.000 2.725 31 G HA2 0.708 4.668 3.960 -0.000 0.000 0.288 31 G HA3 0.708 4.668 3.960 -0.000 0.000 0.288 31 G C -1.647 172.833 174.900 -0.699 0.000 1.399 31 G CA -0.652 43.935 45.100 -0.856 0.000 0.859 31 G HN 0.611 nan 8.290 nan 0.000 0.479 32 K N -1.702 118.590 120.400 -0.180 0.000 2.395 32 K HA 0.891 5.211 4.320 -0.000 0.000 0.245 32 K C -1.011 175.737 176.600 0.247 0.000 1.017 32 K CA -0.959 55.345 56.287 0.029 0.000 0.852 32 K CB 2.550 35.051 32.500 0.003 0.000 1.311 32 K HN 1.073 nan 8.250 nan 0.000 0.452 33 A N 0.890 123.841 122.820 0.218 0.000 2.520 33 A HA 0.345 4.664 4.320 -0.000 0.000 0.298 33 A C -0.226 177.440 177.584 0.137 0.000 1.051 33 A CA -0.899 51.263 52.037 0.208 0.000 0.690 33 A CB 1.801 20.938 19.000 0.229 0.000 1.281 33 A HN 0.807 nan 8.150 nan 0.000 0.402 34 K N 0.250 120.719 120.400 0.115 0.000 2.103 34 K HA 0.004 4.323 4.320 -0.000 0.000 0.204 34 K C 0.110 176.753 176.600 0.072 0.000 1.052 34 K CA 1.038 57.376 56.287 0.085 0.000 0.945 34 K CB 0.066 32.610 32.500 0.073 0.000 0.722 34 K HN 0.578 nan 8.250 nan 0.000 0.443 35 R N 0.874 121.418 120.500 0.074 0.000 2.473 35 R HA 0.228 4.568 4.340 -0.000 0.000 0.303 35 R C 0.659 176.996 176.300 0.061 0.000 1.002 35 R CA -0.227 55.907 56.100 0.057 0.000 0.884 35 R CB 1.228 31.554 30.300 0.043 0.000 1.173 35 R HN -0.009 nan 8.270 nan 0.000 0.464 36 L N 1.022 122.279 121.223 0.056 0.000 2.043 36 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 36 L C 2.376 179.249 176.870 0.005 0.000 1.075 36 L CA 2.190 57.054 54.840 0.040 0.000 0.752 36 L CB -0.409 41.666 42.059 0.027 0.000 0.891 36 L HN 0.698 nan 8.230 nan 0.000 0.432 37 S N -0.108 115.598 115.700 0.009 0.000 2.359 37 S HA -0.221 4.248 4.470 -0.000 0.000 0.223 37 S C 1.790 176.398 174.600 0.014 0.000 1.039 37 S CA 1.644 59.846 58.200 0.004 0.000 1.042 37 S CB -0.649 62.556 63.200 0.008 0.000 0.915 37 S HN 0.415 nan 8.310 nan 0.000 0.439 38 N N 1.804 120.519 118.700 0.026 0.000 2.084 38 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 38 N C 1.902 177.437 175.510 0.042 0.000 1.030 38 N CA 1.534 54.603 53.050 0.032 0.000 0.849 38 N CB -0.595 37.914 38.487 0.037 0.000 1.012 38 N HN 0.437 nan 8.380 nan 0.000 0.423 39 R N 1.112 121.647 120.500 0.057 0.000 2.075 39 R HA 0.133 4.473 4.340 -0.000 0.000 0.232 39 R C 2.089 178.444 176.300 0.092 0.000 1.126 39 R CA 0.971 57.123 56.100 0.088 0.000 0.963 39 R CB -0.757 29.635 30.300 0.153 0.000 0.858 39 R HN 0.218 nan 8.270 nan 0.000 0.435 40 L N -0.133 121.090 121.223 -0.000 0.000 2.093 40 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 40 L C 2.502 179.461 176.870 0.147 0.000 1.085 40 L CA 1.350 56.197 54.840 0.011 0.000 0.755 40 L CB -0.318 41.641 42.059 -0.166 0.000 0.904 40 L HN 0.166 nan 8.230 nan 0.000 0.435 41 R N -0.144 120.400 120.500 0.074 0.000 2.152 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 41 R C 2.570 178.911 176.300 0.069 0.000 1.117 41 R CA 1.410 57.549 56.100 0.065 0.000 0.981 41 R CB -0.319 30.001 30.300 0.033 0.000 0.870 41 R HN 0.463 nan 8.270 nan 0.000 0.451 42 S N -0.319 115.412 115.700 0.052 0.000 2.442 42 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 42 S C 1.574 176.113 174.600 -0.101 0.000 1.007 42 S CA 0.865 59.039 58.200 -0.044 0.000 0.965 42 S CB -0.364 62.774 63.200 -0.104 0.000 0.773 42 S HN 0.350 nan 8.310 nan 0.000 0.504 43 Y N 1.708 121.992 120.300 -0.027 0.000 2.509 43 Y HA 0.243 4.793 4.550 -0.000 0.000 0.293 43 Y C 2.053 177.940 175.900 -0.023 0.000 1.133 43 Y CA 0.470 58.545 58.100 -0.043 0.000 1.283 43 Y CB -0.371 38.073 38.460 -0.026 0.000 1.001 43 Y HN 0.259 nan 8.280 nan 0.000 0.555 44 L N -0.454 120.839 121.223 0.116 0.000 2.217 44 L HA -0.108 4.231 4.340 -0.000 0.000 0.211 44 L C 0.110 177.008 176.870 0.046 0.000 1.107 44 L CA 0.873 55.759 54.840 0.077 0.000 0.783 44 L CB -0.204 41.890 42.059 0.059 0.000 0.919 44 L HN 0.160 nan 8.230 nan 0.000 0.442 45 N N 0.481 119.189 118.700 0.015 0.000 2.804 45 N HA 0.254 4.994 4.740 -0.000 0.000 0.251 45 N C -2.528 172.960 175.510 -0.035 0.000 1.250 45 N CA -1.102 51.945 53.050 -0.005 0.000 0.820 45 N CB 1.104 39.583 38.487 -0.013 0.000 1.156 45 N HN -0.062 nan 8.380 nan 0.000 0.512 46 P HA 0.111 nan 4.420 nan 0.000 0.271 46 P C 0.532 177.787 177.300 -0.075 0.000 1.233 46 P CA -0.032 63.036 63.100 -0.053 0.000 0.764 46 P CB 1.230 32.961 31.700 0.051 0.000 0.825 47 Q N 0.821 120.556 119.800 -0.109 0.000 2.389 47 Q HA 0.047 4.386 4.340 -0.000 0.000 0.204 47 Q C 0.920 176.870 176.000 -0.084 0.000 0.944 47 Q CA 0.994 56.742 55.803 -0.090 0.000 0.908 47 Q CB 0.137 28.820 28.738 -0.093 0.000 1.002 47 Q HN 0.632 nan 8.270 nan 0.000 0.493 48 T N -4.059 110.439 114.554 -0.093 0.000 2.883 48 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 48 T C 0.449 175.118 174.700 -0.052 0.000 1.117 48 T CA -0.708 61.347 62.100 -0.075 0.000 1.006 48 T CB 1.637 70.455 68.868 -0.083 0.000 1.191 48 T HN -0.266 nan 8.240 nan 0.000 0.508 49 E N 0.515 120.696 120.200 -0.032 0.000 2.110 49 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 49 E C 1.957 178.558 176.600 0.002 0.000 0.988 49 E CA 1.263 57.673 56.400 0.017 0.000 0.804 49 E CB -0.108 29.600 29.700 0.014 0.000 0.745 49 E HN 0.746 nan 8.360 nan 0.000 0.458 50 K N 0.415 120.773 120.400 -0.071 0.000 2.026 50 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 50 K C 1.924 178.335 176.600 -0.316 0.000 1.048 50 K CA 1.234 57.409 56.287 -0.186 0.000 0.929 50 K CB -0.078 32.338 32.500 -0.139 0.000 0.713 50 K HN -0.009 nan 8.250 nan 0.000 0.439 51 V N 1.143 120.907 119.914 -0.250 0.000 2.343 51 V HA -0.233 3.886 4.120 -0.000 0.000 0.247 51 V C 2.050 178.036 176.094 -0.181 0.000 1.051 51 V CA 1.895 64.019 62.300 -0.294 0.000 1.036 51 V CB -0.631 30.969 31.823 -0.371 0.000 0.654 51 V HN 0.355 nan 8.190 nan 0.000 0.451 52 F N 1.393 121.211 119.950 -0.220 0.000 2.069 52 F HA -0.195 4.331 4.527 -0.000 0.000 0.298 52 F C 2.573 178.252 175.800 -0.201 0.000 1.113 52 F CA 1.851 59.751 58.000 -0.166 0.000 1.214 52 F CB -0.395 38.532 39.000 -0.120 0.000 0.978 52 F HN -0.023 nan 8.300 nan 0.000 0.474 53 R N 0.312 120.625 120.500 -0.311 0.000 2.083 53 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 53 R C 2.323 178.281 176.300 -0.570 0.000 1.137 53 R CA 2.165 58.005 56.100 -0.433 0.000 0.951 53 R CB -0.782 29.321 30.300 -0.329 0.000 0.851 53 R HN 0.368 nan 8.270 nan 0.000 0.434 54 I N 0.010 120.135 120.570 -0.741 0.000 2.151 54 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 54 I C 2.496 178.243 176.117 -0.617 0.000 1.080 54 I CA 1.696 62.566 61.300 -0.716 0.000 1.339 54 I CB -0.569 36.980 38.000 -0.752 0.000 1.039 54 I HN 0.351 nan 8.210 nan 0.000 0.409 55 G N -0.327 108.131 108.800 -0.570 0.000 2.484 55 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 55 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 55 G C 1.553 176.256 174.900 -0.328 0.000 1.130 55 G CA 0.317 45.152 45.100 -0.442 0.000 0.784 55 G HN 0.267 nan 8.290 nan 0.000 0.543 56 E N 0.260 120.192 120.200 -0.448 0.000 2.140 56 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 56 E C 2.108 178.586 176.600 -0.204 0.000 0.973 56 E CA 0.491 56.665 56.400 -0.376 0.000 0.829 56 E CB -0.069 29.264 29.700 -0.612 0.000 0.781 56 E HN 0.645 nan 8.360 nan 0.000 0.466 57 E N 0.950 121.046 120.200 -0.173 0.000 2.216 57 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 57 E C 0.400 176.998 176.600 -0.003 0.000 0.988 57 E CA 0.216 56.588 56.400 -0.046 0.000 0.834 57 E CB 0.177 29.907 29.700 0.049 0.000 0.772 57 E HN 0.068 nan 8.360 nan 0.000 0.479 58 A N 1.820 124.636 122.820 -0.007 0.000 2.498 58 A HA -0.019 4.301 4.320 -0.000 0.000 0.239 58 A C 0.270 177.889 177.584 0.059 0.000 1.068 58 A CA 0.425 52.514 52.037 0.086 0.000 0.766 58 A CB 0.210 19.346 19.000 0.226 0.000 1.003 58 A HN 0.425 nan 8.150 nan 0.000 0.497 59 D N 0.247 120.681 120.400 0.058 0.000 2.433 59 D HA 0.152 4.791 4.640 -0.000 0.000 0.211 59 D C 0.231 176.548 176.300 0.029 0.000 1.114 59 D CA 0.236 54.255 54.000 0.033 0.000 0.837 59 D CB 0.273 41.084 40.800 0.018 0.000 0.984 59 D HN 0.653 nan 8.370 nan 0.000 0.505 60 E N -0.385 119.841 120.200 0.043 0.000 2.375 60 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 60 E C -2.181 174.403 176.600 -0.027 0.000 0.972 60 E CA -0.991 55.410 56.400 0.000 0.000 0.782 60 E CB 1.827 31.517 29.700 -0.017 0.000 1.229 60 E HN 0.023 nan 8.360 nan 0.000 0.439 61 L N 3.117 124.268 121.223 -0.120 0.000 2.376 61 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 61 L C -1.117 175.621 176.870 -0.220 0.000 0.987 61 L CA -0.209 54.450 54.840 -0.302 0.000 0.828 61 L CB 1.665 43.452 42.059 -0.453 0.000 1.249 61 L HN 0.633 nan 8.230 nan 0.000 0.409 62 E N 2.667 122.743 120.200 -0.207 0.000 2.191 62 E HA 0.675 5.024 4.350 -0.000 0.000 0.274 62 E C -1.162 175.363 176.600 -0.125 0.000 0.948 62 E CA -0.510 55.808 56.400 -0.137 0.000 0.802 62 E CB 1.318 30.951 29.700 -0.111 0.000 1.137 62 E HN 0.729 nan 8.360 nan 0.000 0.397 63 T N 1.331 115.834 114.554 -0.084 0.000 2.887 63 T HA 0.622 4.971 4.350 -0.000 0.000 0.288 63 T C -0.174 174.512 174.700 -0.024 0.000 1.021 63 T CA -0.822 61.254 62.100 -0.041 0.000 1.000 63 T CB 0.835 69.678 68.868 -0.042 0.000 1.034 63 T HN 0.376 nan 8.240 nan 0.000 0.467 64 I N 2.318 122.886 120.570 -0.004 0.000 2.439 64 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 64 I C -0.471 175.653 176.117 0.012 0.000 1.023 64 I CA -1.240 60.058 61.300 -0.002 0.000 1.100 64 I CB 2.075 40.071 38.000 -0.006 0.000 1.238 64 I HN 0.443 nan 8.210 nan 0.000 0.445 65 V N 6.984 126.904 119.914 0.010 0.000 2.555 65 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 65 V C 0.420 176.525 176.094 0.018 0.000 1.044 65 V CA -0.349 61.961 62.300 0.017 0.000 1.026 65 V CB 1.359 33.189 31.823 0.012 0.000 0.981 65 V HN 0.551 nan 8.190 nan 0.000 0.480 66 V N 3.570 123.499 119.914 0.025 0.000 3.166 66 V HA 0.501 4.621 4.120 -0.000 0.000 0.317 66 V C 0.826 176.935 176.094 0.026 0.000 1.136 66 V CA -0.834 61.481 62.300 0.025 0.000 1.035 66 V CB 1.951 33.793 31.823 0.031 0.000 1.110 66 V HN 0.689 nan 8.190 nan 0.000 0.450 67 M N 1.504 121.119 119.600 0.025 0.000 2.200 67 M HA 0.123 4.603 4.480 -0.000 0.000 0.265 67 M C 0.436 176.752 176.300 0.026 0.000 1.066 67 M CA 1.917 57.230 55.300 0.022 0.000 1.127 67 M CB -0.371 32.241 32.600 0.020 0.000 1.379 67 M HN 1.055 nan 8.290 nan 0.000 0.420 68 N N -1.967 116.753 118.700 0.033 0.000 3.261 68 N HA 0.100 4.840 4.740 -0.000 0.000 0.248 68 N C -0.566 174.974 175.510 0.050 0.000 1.498 68 N CA -0.716 52.356 53.050 0.036 0.000 0.884 68 N CB 0.429 38.932 38.487 0.028 0.000 1.428 68 N HN -0.109 nan 8.380 nan 0.000 0.517 69 E N -0.394 119.838 120.200 0.052 0.000 2.204 69 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 69 E C 1.108 177.765 176.600 0.095 0.000 0.989 69 E CA 0.816 57.261 56.400 0.075 0.000 0.824 69 E CB -0.052 29.686 29.700 0.064 0.000 0.756 69 E HN 0.381 nan 8.360 nan 0.000 0.477 70 R N 0.844 121.381 120.500 0.063 0.000 2.081 70 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 70 R C 2.330 178.699 176.300 0.115 0.000 1.131 70 R CA 1.303 57.444 56.100 0.068 0.000 0.960 70 R CB -0.179 30.135 30.300 0.024 0.000 0.856 70 R HN 0.192 nan 8.270 nan 0.000 0.436 71 E N 0.663 120.912 120.200 0.081 0.000 2.106 71 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 71 E C 1.952 178.603 176.600 0.084 0.000 0.984 71 E CA 0.995 57.439 56.400 0.074 0.000 0.806 71 E CB 0.003 29.731 29.700 0.047 0.000 0.750 71 E HN 0.364 nan 8.360 nan 0.000 0.458 72 A N 0.669 123.544 122.820 0.091 0.000 1.908 72 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 72 A C 1.980 179.614 177.584 0.084 0.000 1.181 72 A CA 1.359 53.442 52.037 0.076 0.000 0.627 72 A CB -0.904 18.148 19.000 0.087 0.000 0.818 72 A HN 0.503 nan 8.150 nan 0.000 0.445 73 F N 0.020 119.973 119.950 0.005 0.000 2.075 73 F HA -0.168 4.358 4.527 -0.001 0.000 0.297 73 F C 1.925 177.721 175.800 -0.006 0.000 1.113 73 F CA 2.033 60.034 58.000 0.002 0.000 1.218 73 F CB -0.205 38.798 39.000 0.006 0.000 0.984 73 F HN 0.235 nan 8.300 nan 0.000 0.472 74 I N -0.313 120.378 120.570 0.201 0.000 2.353 74 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 74 I C 2.045 178.150 176.117 -0.020 0.000 1.119 74 I CA 1.111 62.467 61.300 0.093 0.000 1.417 74 I CB -0.681 37.406 38.000 0.145 0.000 1.078 74 I HN 0.260 nan 8.210 nan 0.000 0.421 75 L N 0.728 121.947 121.223 -0.007 0.000 2.046 75 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 75 L C 2.420 179.246 176.870 -0.074 0.000 1.077 75 L CA 2.058 56.881 54.840 -0.028 0.000 0.747 75 L CB -1.058 40.995 42.059 -0.010 0.000 0.896 75 L HN 0.442 nan 8.230 nan 0.000 0.432 76 E N -0.455 119.674 120.200 -0.118 0.000 2.077 76 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 76 E C 2.044 178.527 176.600 -0.196 0.000 0.989 76 E CA 1.247 57.542 56.400 -0.175 0.000 0.800 76 E CB -0.135 29.434 29.700 -0.217 0.000 0.746 76 E HN 0.618 nan 8.360 nan 0.000 0.452 77 A N 1.369 124.038 122.820 -0.252 0.000 1.902 77 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 77 A C 1.935 179.441 177.584 -0.131 0.000 1.181 77 A CA 1.682 53.582 52.037 -0.229 0.000 0.623 77 A CB -0.617 18.211 19.000 -0.286 0.000 0.818 77 A HN 0.263 nan 8.150 nan 0.000 0.443 78 N N 0.124 118.765 118.700 -0.098 0.000 2.120 78 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 78 N C 1.617 177.088 175.510 -0.064 0.000 1.024 78 N CA 1.331 54.340 53.050 -0.069 0.000 0.852 78 N CB -0.472 37.986 38.487 -0.047 0.000 1.003 78 N HN 0.518 nan 8.380 nan 0.000 0.424 79 L N 0.307 121.506 121.223 -0.040 0.000 2.109 79 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 79 L C 2.063 178.967 176.870 0.056 0.000 1.086 79 L CA 0.567 55.434 54.840 0.045 0.000 0.760 79 L CB -0.266 41.839 42.059 0.077 0.000 0.910 79 L HN 0.095 nan 8.230 nan 0.000 0.437 80 I N -0.072 120.475 120.570 -0.038 0.000 2.226 80 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 80 I C 2.506 178.601 176.117 -0.037 0.000 1.100 80 I CA 1.402 62.672 61.300 -0.049 0.000 1.374 80 I CB -0.215 37.718 38.000 -0.112 0.000 1.057 80 I HN 0.201 nan 8.210 nan 0.000 0.413 81 K N 0.640 121.002 120.400 -0.063 0.000 2.097 81 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 81 K C 2.172 178.714 176.600 -0.096 0.000 1.049 81 K CA 1.273 57.519 56.287 -0.068 0.000 0.933 81 K CB -0.117 32.341 32.500 -0.069 0.000 0.717 81 K HN 0.215 nan 8.250 nan 0.000 0.442 82 K N -0.009 120.301 120.400 -0.151 0.000 2.062 82 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 82 K C 1.382 177.768 176.600 -0.356 0.000 1.051 82 K CA 1.434 57.532 56.287 -0.314 0.000 0.941 82 K CB 0.070 32.264 32.500 -0.510 0.000 0.719 82 K HN 0.161 nan 8.250 nan 0.000 0.440 83 Y N -0.067 120.204 120.300 -0.048 0.000 2.481 83 Y HA 0.239 4.789 4.550 -0.000 0.000 0.258 83 Y C -0.121 175.756 175.900 -0.039 0.000 1.103 83 Y CA -0.641 57.435 58.100 -0.041 0.000 1.287 83 Y CB 0.782 39.216 38.460 -0.043 0.000 1.108 83 Y HN -0.122 nan 8.280 nan 0.000 0.529 84 R N 0.356 120.904 120.500 0.080 0.000 3.092 84 R HA -0.164 4.176 4.340 -0.000 0.000 0.245 84 R C -2.925 173.401 176.300 0.044 0.000 0.881 84 R CA 0.059 56.180 56.100 0.035 0.000 0.614 84 R CB -2.259 28.048 30.300 0.011 0.000 1.128 84 R HN 0.281 nan 8.270 nan 0.000 0.483 85 P HA 0.011 nan 4.420 nan 0.000 0.272 85 P C 1.006 178.323 177.300 0.027 0.000 1.223 85 P CA -0.318 62.810 63.100 0.045 0.000 0.784 85 P CB 0.596 32.323 31.700 0.046 0.000 0.923 86 K N 1.182 121.559 120.400 -0.037 0.000 2.152 86 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 86 K C 0.601 177.084 176.600 -0.195 0.000 1.048 86 K CA 1.949 58.128 56.287 -0.180 0.000 0.933 86 K CB -0.651 31.636 32.500 -0.355 0.000 0.721 86 K HN 0.372 nan 8.250 nan 0.000 0.447 87 Y N 1.130 121.525 120.300 0.158 0.000 2.466 87 Y HA 0.216 4.766 4.550 -0.000 0.000 0.272 87 Y C -0.119 175.972 175.900 0.319 0.000 1.169 87 Y CA -0.680 57.548 58.100 0.213 0.000 1.285 87 Y CB -0.072 38.511 38.460 0.204 0.000 1.078 87 Y HN 0.095 nan 8.280 nan 0.000 0.523 88 N N -0.020 118.874 118.700 0.323 0.000 2.499 88 N HA 0.325 5.064 4.740 -0.000 0.000 0.281 88 N C -0.185 175.402 175.510 0.129 0.000 1.098 88 N CA -0.394 52.775 53.050 0.199 0.000 0.979 88 N CB 1.463 39.955 38.487 0.007 0.000 1.121 88 N HN -0.028 nan 8.380 nan 0.000 0.466 89 V N 0.000 119.988 119.914 0.123 0.000 2.409 89 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 89 V CA 0.000 62.348 62.300 0.081 0.000 1.235 89 V CB 0.000 31.872 31.823 0.082 0.000 1.184 89 V HN 0.000 nan 8.190 nan 0.000 0.556