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 1scf_1_C DATA FIRST_RESID 11 DATA SEQUENCE NVKDVTKLVA NLPKDYXITL KYVPGXDVLP SHCWISEXVV QLSDSLTDLL DATA SEQUENCE DKFSNISEGL SNYSIIDKLV NIVDDLVECV KXXXXXXXXX XXXSPEPRLF DATA SEQUENCE TPEEFFRIFN RSIDAF 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.539 175.510 0.049 0.000 1.280 11 N CA 0.000 53.086 53.050 0.061 0.000 0.885 11 N CB 0.000 38.551 38.487 0.107 0.000 1.341 12 V N 2.120 122.071 119.914 0.062 0.000 2.469 12 V HA -0.007 4.114 4.120 0.001 0.000 0.251 12 V C 2.902 179.005 176.094 0.015 0.000 1.064 12 V CA 3.949 66.283 62.300 0.057 0.000 1.066 12 V CB -0.955 30.906 31.823 0.064 0.000 0.667 12 V HN 1.062 nan 8.190 nan 0.000 0.461 13 K N -0.881 119.521 120.400 0.003 0.000 2.057 13 K HA -0.230 4.091 4.320 0.001 0.000 0.207 13 K C 1.788 178.366 176.600 -0.037 0.000 1.049 13 K CA 2.017 58.297 56.287 -0.012 0.000 0.931 13 K CB -0.910 31.586 32.500 -0.008 0.000 0.714 13 K HN 0.658 nan 8.250 nan 0.000 0.440 14 D N -0.164 120.209 120.400 -0.045 0.000 2.249 14 D HA 0.006 4.646 4.640 0.001 0.000 0.205 14 D C 1.895 178.107 176.300 -0.147 0.000 0.962 14 D CA 0.795 54.745 54.000 -0.084 0.000 0.860 14 D CB 0.071 40.829 40.800 -0.071 0.000 0.955 14 D HN 0.153 nan 8.370 nan 0.000 0.505 15 V N 0.841 120.669 119.914 -0.143 0.000 2.324 15 V HA -0.276 3.844 4.120 0.001 0.000 0.250 15 V C 2.386 178.344 176.094 -0.227 0.000 1.060 15 V CA 1.987 64.131 62.300 -0.259 0.000 1.042 15 V CB -0.788 30.974 31.823 -0.102 0.000 0.650 15 V HN 0.249 nan 8.190 nan 0.000 0.450 16 T N -0.564 113.925 114.554 -0.109 0.000 2.777 16 T HA -0.181 4.170 4.350 0.001 0.000 0.266 16 T C 1.917 176.563 174.700 -0.091 0.000 1.040 16 T CA 1.446 63.501 62.100 -0.075 0.000 1.141 16 T CB -0.199 68.651 68.868 -0.030 0.000 0.868 16 T HN 0.509 nan 8.240 nan 0.000 0.444 17 K N 0.564 120.904 120.400 -0.099 0.000 2.057 17 K HA -0.029 4.292 4.320 0.001 0.000 0.207 17 K C 2.156 178.672 176.600 -0.140 0.000 1.049 17 K CA 0.858 57.086 56.287 -0.098 0.000 0.931 17 K CB -0.363 32.084 32.500 -0.088 0.000 0.714 17 K HN 0.123 nan 8.250 nan 0.000 0.440 18 L N 1.117 122.207 121.223 -0.222 0.000 2.017 18 L HA -0.176 4.164 4.340 0.001 0.000 0.208 18 L C 2.066 178.795 176.870 -0.235 0.000 1.073 18 L CA 1.531 56.193 54.840 -0.296 0.000 0.745 18 L CB -0.412 41.347 42.059 -0.499 0.000 0.894 18 L HN -0.084 nan 8.230 nan 0.000 0.432 19 V N 0.020 119.801 119.914 -0.221 0.000 2.332 19 V HA -0.317 3.804 4.120 0.001 0.000 0.248 19 V C 2.732 178.817 176.094 -0.016 0.000 1.055 19 V CA 1.706 63.967 62.300 -0.066 0.000 1.038 19 V CB -1.377 30.438 31.823 -0.014 0.000 0.651 19 V HN 0.613 nan 8.190 nan 0.000 0.450 20 A N -0.307 122.491 122.820 -0.037 0.000 2.014 20 A HA -0.116 4.205 4.320 0.001 0.000 0.218 20 A C 1.858 179.433 177.584 -0.016 0.000 1.163 20 A CA 1.528 53.556 52.037 -0.016 0.000 0.652 20 A CB -0.414 18.572 19.000 -0.024 0.000 0.808 20 A HN 0.551 nan 8.150 nan 0.000 0.449 21 N N -0.593 118.082 118.700 -0.042 0.000 2.270 21 N HA 0.265 5.006 4.740 0.001 0.000 0.198 21 N C -0.346 175.147 175.510 -0.029 0.000 1.117 21 N CA 0.150 53.175 53.050 -0.041 0.000 0.845 21 N CB 0.118 38.559 38.487 -0.076 0.000 0.980 21 N HN 0.395 nan 8.380 nan 0.000 0.486 22 L N 1.156 122.378 121.223 -0.001 0.000 2.334 22 L HA 0.478 4.818 4.340 0.001 0.000 0.275 22 L C -2.098 174.829 176.870 0.095 0.000 1.036 22 L CA -1.932 52.949 54.840 0.068 0.000 0.807 22 L CB 1.323 43.470 42.059 0.147 0.000 1.231 22 L HN -0.172 nan 8.230 nan 0.000 0.438 23 P HA 0.132 nan 4.420 nan 0.000 0.271 23 P C -0.148 177.247 177.300 0.157 0.000 1.216 23 P CA -0.333 62.832 63.100 0.108 0.000 0.771 23 P CB 0.654 32.405 31.700 0.085 0.000 0.864 24 K N 1.612 122.080 120.400 0.114 0.000 2.228 24 K HA -0.180 4.140 4.320 0.001 0.000 0.205 24 K C 0.884 177.556 176.600 0.120 0.000 1.045 24 K CA 1.789 58.142 56.287 0.111 0.000 0.931 24 K CB -0.216 32.330 32.500 0.076 0.000 0.727 24 K HN 0.627 nan 8.250 nan 0.000 0.458 25 D N -1.323 119.153 120.400 0.127 0.000 2.501 25 D HA -0.048 4.593 4.640 0.001 0.000 0.226 25 D C -0.100 176.294 176.300 0.157 0.000 1.198 25 D CA -0.448 53.617 54.000 0.109 0.000 0.830 25 D CB -0.336 40.511 40.800 0.078 0.000 1.014 25 D HN 0.051 nan 8.370 nan 0.000 0.496 29 T N 6.014 120.509 114.554 -0.098 0.000 2.761 29 T HA 0.552 4.903 4.350 0.001 0.000 0.296 29 T C -0.596 174.198 174.700 0.156 0.000 0.934 29 T CA -0.074 62.039 62.100 0.022 0.000 1.091 29 T CB 0.783 69.645 68.868 -0.010 0.000 0.896 29 T HN 0.321 nan 8.240 nan 0.000 0.515 30 L N 3.611 125.033 121.223 0.330 0.000 2.438 30 L HA 0.432 4.773 4.340 0.001 0.000 0.270 30 L C -0.479 176.607 176.870 0.361 0.000 0.972 30 L CA -0.599 54.489 54.840 0.413 0.000 0.831 30 L CB 1.533 43.934 42.059 0.569 0.000 1.273 30 L HN 0.413 nan 8.230 nan 0.000 0.405 31 K N 5.310 125.858 120.400 0.247 0.000 2.166 31 K HA 0.074 4.394 4.320 0.001 0.000 0.273 31 K C -1.022 175.732 176.600 0.257 0.000 1.095 31 K CA -0.123 56.288 56.287 0.208 0.000 0.985 31 K CB -0.138 32.442 32.500 0.133 0.000 1.172 31 K HN 0.515 nan 8.250 nan 0.000 0.401 32 Y N 2.077 122.478 120.300 0.168 0.000 2.346 32 Y HA 0.061 4.611 4.550 0.001 0.000 0.330 32 Y C -0.068 175.879 175.900 0.078 0.000 1.178 32 Y CA -0.499 57.690 58.100 0.149 0.000 1.331 32 Y CB 0.808 39.432 38.460 0.273 0.000 1.253 32 Y HN 0.143 nan 8.280 nan 0.000 0.529 33 V N 8.908 128.574 119.914 -0.414 0.000 2.385 33 V HA 0.227 4.348 4.120 0.001 0.000 0.269 33 V C -2.062 173.740 176.094 -0.488 0.000 1.043 33 V CA -1.868 60.249 62.300 -0.305 0.000 0.906 33 V CB 0.561 32.300 31.823 -0.140 0.000 0.995 33 V HN 0.744 nan 8.190 nan 0.000 0.467 34 P HA 0.255 nan 4.420 nan 0.000 0.262 34 P C 0.614 177.820 177.300 -0.157 0.000 1.199 34 P CA 1.435 64.469 63.100 -0.109 0.000 0.763 34 P CB 0.175 31.872 31.700 -0.004 0.000 0.790 38 V N 1.475 121.312 119.914 -0.128 0.000 2.721 38 V HA 0.378 4.499 4.120 0.001 0.000 0.236 38 V C 1.681 177.759 176.094 -0.026 0.000 1.116 38 V CA 1.069 63.336 62.300 -0.054 0.000 1.148 38 V CB 0.260 32.062 31.823 -0.034 0.000 0.886 38 V HN 0.471 nan 8.190 nan 0.000 0.490 39 L N 3.247 124.448 121.223 -0.037 0.000 2.543 39 L HA 0.338 4.679 4.340 0.001 0.000 0.285 39 L C -1.645 175.340 176.870 0.191 0.000 1.236 39 L CA -0.949 53.920 54.840 0.048 0.000 0.871 39 L CB -1.424 40.664 42.059 0.047 0.000 1.121 39 L HN 0.200 nan 8.230 nan 0.000 0.501 40 P HA 0.133 nan 4.420 nan 0.000 0.272 40 P C 1.090 178.464 177.300 0.124 0.000 1.230 40 P CA 0.513 63.720 63.100 0.179 0.000 0.788 40 P CB 0.878 32.643 31.700 0.109 0.000 0.949 41 S N 1.720 117.425 115.700 0.008 0.000 2.380 41 S HA -0.317 4.153 4.470 0.001 0.000 0.229 41 S C 1.918 175.991 174.600 -0.878 0.000 1.050 41 S CA 2.013 59.852 58.200 -0.602 0.000 1.100 41 S CB -2.054 60.890 63.200 -0.427 0.000 0.984 41 S HN 0.743 nan 8.310 nan 0.000 0.434 42 H N 0.211 119.006 119.070 -0.459 0.000 2.489 42 H HA -0.043 4.514 4.556 0.001 0.000 0.295 42 H C 2.146 177.307 175.328 -0.279 0.000 1.082 42 H CA 1.444 57.276 56.048 -0.360 0.000 1.295 42 H CB -1.237 28.393 29.762 -0.220 0.000 1.380 42 H HN 0.539 nan 8.280 nan 0.000 0.548 43 C N 1.026 119.783 119.300 -0.904 0.000 2.466 43 C HA -0.065 4.395 4.460 0.001 0.000 0.278 43 C C 2.571 177.427 174.990 -0.223 0.000 1.288 43 C CA 0.896 59.588 59.018 -0.543 0.000 1.722 43 C CB -0.989 26.586 27.740 -0.274 0.000 2.017 43 C HN 0.940 nan 8.230 nan 0.000 0.488 44 W N -1.686 119.472 121.300 -0.237 0.000 2.904 44 W HA 0.324 4.985 4.660 0.001 0.000 0.265 44 W C 1.709 178.145 176.519 -0.138 0.000 1.138 44 W CA -0.040 57.197 57.345 -0.179 0.000 1.455 44 W CB -1.393 27.949 29.460 -0.196 0.000 0.924 44 W HN 0.100 nan 8.180 nan 0.000 0.619 45 I N 3.558 123.648 120.570 -0.801 0.000 2.248 45 I HA -0.311 3.859 4.170 0.001 0.000 0.248 45 I C 2.475 178.463 176.117 -0.216 0.000 1.107 45 I CA 2.395 63.274 61.300 -0.702 0.000 1.373 45 I CB -0.528 36.845 38.000 -1.046 0.000 1.055 45 I HN -0.013 nan 8.210 nan 0.000 0.418 46 S N -0.644 114.946 115.700 -0.182 0.000 2.356 46 S HA -0.174 4.297 4.470 0.001 0.000 0.223 46 S C 1.299 175.897 174.600 -0.003 0.000 1.032 46 S CA 0.687 58.848 58.200 -0.065 0.000 1.005 46 S CB -0.578 62.576 63.200 -0.077 0.000 0.867 46 S HN 0.585 nan 8.310 nan 0.000 0.449 50 V N 0.859 120.822 119.914 0.082 0.000 2.379 50 V HA -0.085 4.036 4.120 0.001 0.000 0.245 50 V C 2.809 178.959 176.094 0.093 0.000 1.044 50 V CA 2.629 64.975 62.300 0.076 0.000 1.036 50 V CB -0.407 31.452 31.823 0.060 0.000 0.664 50 V HN 0.530 nan 8.190 nan 0.000 0.453 51 Q N -0.270 119.592 119.800 0.103 0.000 2.119 51 Q HA -0.031 4.310 4.340 0.001 0.000 0.201 51 Q C 2.242 178.339 176.000 0.161 0.000 0.972 51 Q CA 1.321 57.198 55.803 0.124 0.000 0.847 51 Q CB -0.395 28.419 28.738 0.126 0.000 0.903 51 Q HN 0.530 nan 8.270 nan 0.000 0.433 52 L N 0.105 121.423 121.223 0.160 0.000 2.083 52 L HA -0.146 4.195 4.340 0.001 0.000 0.209 52 L C 2.542 179.550 176.870 0.229 0.000 1.083 52 L CA 1.136 56.104 54.840 0.213 0.000 0.752 52 L CB -0.465 41.706 42.059 0.187 0.000 0.899 52 L HN 0.162 nan 8.230 nan 0.000 0.433 53 S N -0.470 115.330 115.700 0.168 0.000 2.399 53 S HA -0.183 4.288 4.470 0.001 0.000 0.231 53 S C 1.566 176.234 174.600 0.114 0.000 1.022 53 S CA 1.458 59.739 58.200 0.135 0.000 0.983 53 S CB -0.167 63.093 63.200 0.100 0.000 0.803 53 S HN 0.406 nan 8.310 nan 0.000 0.480 54 D N 0.765 121.230 120.400 0.109 0.000 2.123 54 D HA 0.017 4.657 4.640 0.001 0.000 0.200 54 D C 2.241 178.594 176.300 0.090 0.000 0.976 54 D CA 0.993 55.046 54.000 0.088 0.000 0.831 54 D CB -0.669 40.180 40.800 0.082 0.000 0.974 54 D HN 0.338 nan 8.370 nan 0.000 0.469 55 S N 0.541 116.315 115.700 0.122 0.000 2.370 55 S HA -0.084 4.386 4.470 0.001 0.000 0.226 55 S C 2.160 176.781 174.600 0.034 0.000 1.033 55 S CA 0.590 58.841 58.200 0.084 0.000 1.011 55 S CB -0.205 63.104 63.200 0.181 0.000 0.852 55 S HN 0.231 nan 8.310 nan 0.000 0.457 56 L N 0.732 122.020 121.223 0.108 0.000 2.156 56 L HA -0.068 4.272 4.340 0.001 0.000 0.208 56 L C 2.558 179.458 176.870 0.051 0.000 1.095 56 L CA 1.020 55.910 54.840 0.084 0.000 0.770 56 L CB -0.731 41.413 42.059 0.142 0.000 0.914 56 L HN 0.302 nan 8.230 nan 0.000 0.439 57 T N -1.107 113.480 114.554 0.055 0.000 2.857 57 T HA -0.133 4.218 4.350 0.001 0.000 0.266 57 T C 1.317 176.040 174.700 0.038 0.000 1.048 57 T CA 1.258 63.380 62.100 0.037 0.000 1.139 57 T CB -0.141 68.752 68.868 0.042 0.000 0.874 57 T HN 0.282 nan 8.240 nan 0.000 0.455 58 D N 1.064 121.489 120.400 0.042 0.000 2.144 58 D HA -0.001 4.639 4.640 0.001 0.000 0.200 58 D C 1.926 178.259 176.300 0.056 0.000 0.978 58 D CA 0.378 54.403 54.000 0.040 0.000 0.833 58 D CB -0.465 40.353 40.800 0.030 0.000 0.961 58 D HN 0.166 nan 8.370 nan 0.000 0.470 59 L N 0.463 121.723 121.223 0.062 0.000 2.131 59 L HA -0.063 4.277 4.340 0.001 0.000 0.210 59 L C 1.935 178.945 176.870 0.233 0.000 1.092 59 L CA 1.059 55.988 54.840 0.148 0.000 0.759 59 L CB -0.443 41.685 42.059 0.114 0.000 0.903 59 L HN 0.004 nan 8.230 nan 0.000 0.435 60 L N -0.699 120.597 121.223 0.122 0.000 2.131 60 L HA -0.175 4.165 4.340 0.001 0.000 0.210 60 L C 1.807 178.760 176.870 0.138 0.000 1.092 60 L CA 1.720 56.599 54.840 0.065 0.000 0.759 60 L CB -0.721 41.271 42.059 -0.112 0.000 0.903 60 L HN 0.323 nan 8.230 nan 0.000 0.435 61 D N -0.633 119.835 120.400 0.113 0.000 2.347 61 D HA -0.082 4.558 4.640 0.001 0.000 0.215 61 D C 1.483 177.814 176.300 0.051 0.000 0.976 61 D CA 0.441 54.505 54.000 0.106 0.000 0.884 61 D CB 0.048 40.889 40.800 0.068 0.000 0.915 61 D HN 0.321 nan 8.370 nan 0.000 0.526 62 K N 0.129 120.523 120.400 -0.010 0.000 2.525 62 K HA 0.089 4.410 4.320 0.001 0.000 0.192 62 K C 0.275 176.529 176.600 -0.577 0.000 1.029 62 K CA 0.084 56.209 56.287 -0.272 0.000 1.029 62 K CB -0.048 32.246 32.500 -0.343 0.000 0.814 62 K HN 0.144 nan 8.250 nan 0.000 0.503 63 F N -0.714 119.291 119.950 0.091 0.000 2.598 63 F HA 0.335 4.862 4.527 0.001 0.000 0.327 63 F C 0.354 176.280 175.800 0.209 0.000 1.057 63 F CA -1.102 56.970 58.000 0.121 0.000 0.957 63 F CB 1.780 40.857 39.000 0.127 0.000 1.278 63 F HN -0.339 nan 8.300 nan 0.000 0.484 64 S N 1.538 117.418 115.700 0.299 0.000 2.521 64 S HA 0.429 4.900 4.470 0.001 0.000 0.295 64 S C -0.876 173.719 174.600 -0.008 0.000 1.098 64 S CA -0.756 57.503 58.200 0.099 0.000 0.999 64 S CB 1.030 64.241 63.200 0.019 0.000 1.034 64 S HN 0.603 nan 8.310 nan 0.000 0.483 65 N N 2.576 121.020 118.700 -0.427 0.000 2.415 65 N HA 0.384 5.124 4.740 0.001 0.000 0.248 65 N C -0.890 174.525 175.510 -0.158 0.000 1.271 65 N CA 0.225 53.040 53.050 -0.392 0.000 0.913 65 N CB 0.113 38.148 38.487 -0.754 0.000 1.129 65 N HN 0.709 nan 8.380 nan 0.000 0.444 66 I N 0.564 121.087 120.570 -0.078 0.000 2.619 66 I HA 0.086 4.257 4.170 0.001 0.000 0.292 66 I C 1.290 177.388 176.117 -0.031 0.000 1.100 66 I CA -0.515 60.762 61.300 -0.039 0.000 1.043 66 I CB 2.005 40.002 38.000 -0.006 0.000 1.239 66 I HN 0.627 nan 8.210 nan 0.000 0.420 67 S N 3.488 119.170 115.700 -0.030 0.000 2.359 67 S HA 0.004 4.475 4.470 0.001 0.000 0.224 67 S C 0.590 175.182 174.600 -0.012 0.000 1.035 67 S CA 0.999 59.186 58.200 -0.022 0.000 1.018 67 S CB -0.028 63.159 63.200 -0.020 0.000 0.876 67 S HN 0.655 nan 8.310 nan 0.000 0.448 68 E N 0.566 120.760 120.200 -0.010 0.000 2.292 68 E HA 0.568 4.919 4.350 0.001 0.000 0.272 68 E C -0.255 176.343 176.600 -0.004 0.000 0.881 68 E CA 0.050 56.446 56.400 -0.006 0.000 0.754 68 E CB 1.693 31.390 29.700 -0.006 0.000 1.201 68 E HN 0.642 nan 8.360 nan 0.000 0.425 69 G N 1.312 110.109 108.800 -0.004 0.000 2.770 69 G HA2 -0.152 3.809 3.960 0.001 0.000 0.686 69 G HA3 -0.152 3.809 3.960 0.001 0.000 0.686 69 G C -1.259 173.639 174.900 -0.003 0.000 1.180 69 G CA -0.936 44.161 45.100 -0.005 0.000 0.767 69 G HN 0.342 nan 8.290 nan 0.000 0.646 70 L N 2.617 123.835 121.223 -0.010 0.000 2.407 70 L HA 0.600 4.941 4.340 0.001 0.000 0.282 70 L C 1.165 178.022 176.870 -0.021 0.000 1.110 70 L CA 0.415 55.247 54.840 -0.014 0.000 0.863 70 L CB 0.210 42.254 42.059 -0.024 0.000 1.207 70 L HN 1.196 nan 8.230 nan 0.000 0.454 71 S N 2.715 118.413 115.700 -0.003 0.000 2.713 71 S HA 0.420 4.891 4.470 0.001 0.000 0.283 71 S C 0.938 175.506 174.600 -0.053 0.000 1.161 71 S CA -0.749 57.449 58.200 -0.003 0.000 0.999 71 S CB 0.914 64.146 63.200 0.053 0.000 1.039 71 S HN 0.616 nan 8.310 nan 0.000 0.548 72 N N 0.070 118.691 118.700 -0.132 0.000 2.166 72 N HA -0.075 4.666 4.740 0.001 0.000 0.186 72 N C 1.257 176.603 175.510 -0.273 0.000 1.019 72 N CA 1.241 54.076 53.050 -0.359 0.000 0.856 72 N CB -0.918 37.075 38.487 -0.824 0.000 0.993 72 N HN 0.741 nan 8.380 nan 0.000 0.426 73 Y N 1.390 121.606 120.300 -0.140 0.000 2.097 73 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 73 Y C 2.784 178.661 175.900 -0.039 0.000 1.152 73 Y CA 2.015 60.106 58.100 -0.014 0.000 1.136 73 Y CB -0.708 37.787 38.460 0.059 0.000 0.975 73 Y HN 0.049 nan 8.280 nan 0.000 0.498 74 S N -0.019 115.790 115.700 0.182 0.000 2.359 74 S HA -0.224 4.247 4.470 0.001 0.000 0.224 74 S C 2.010 176.592 174.600 -0.030 0.000 1.035 74 S CA 2.011 60.270 58.200 0.098 0.000 1.018 74 S CB -0.748 62.505 63.200 0.089 0.000 0.876 74 S HN 0.507 nan 8.310 nan 0.000 0.448 75 I N 1.034 121.553 120.570 -0.085 0.000 2.226 75 I HA -0.148 4.023 4.170 0.001 0.000 0.245 75 I C 2.153 178.184 176.117 -0.143 0.000 1.100 75 I CA 1.302 62.528 61.300 -0.123 0.000 1.374 75 I CB -0.378 37.514 38.000 -0.180 0.000 1.057 75 I HN 0.327 nan 8.210 nan 0.000 0.413 76 I N 0.310 120.767 120.570 -0.189 0.000 2.439 76 I HA -0.241 3.930 4.170 0.001 0.000 0.251 76 I C 2.205 178.237 176.117 -0.142 0.000 1.139 76 I CA 1.035 62.236 61.300 -0.164 0.000 1.438 76 I CB -0.447 37.443 38.000 -0.183 0.000 1.085 76 I HN 0.218 nan 8.210 nan 0.000 0.427 77 D N 1.454 121.736 120.400 -0.197 0.000 2.104 77 D HA -0.214 4.427 4.640 0.001 0.000 0.194 77 D C 2.075 178.345 176.300 -0.051 0.000 0.994 77 D CA 1.518 55.430 54.000 -0.147 0.000 0.830 77 D CB 0.097 40.814 40.800 -0.139 0.000 0.959 77 D HN -0.033 nan 8.370 nan 0.000 0.452 78 K N -0.029 120.351 120.400 -0.033 0.000 2.063 78 K HA -0.029 4.292 4.320 0.001 0.000 0.208 78 K C 2.224 178.839 176.600 0.026 0.000 1.048 78 K CA 0.673 56.959 56.287 -0.002 0.000 0.928 78 K CB -0.552 31.946 32.500 -0.003 0.000 0.713 78 K HN 0.249 nan 8.250 nan 0.000 0.442 79 L N -0.230 121.007 121.223 0.022 0.000 2.093 79 L HA -0.162 4.178 4.340 0.001 0.000 0.208 79 L C 2.144 179.087 176.870 0.122 0.000 1.085 79 L CA 0.810 55.708 54.840 0.096 0.000 0.755 79 L CB -0.574 41.492 42.059 0.010 0.000 0.904 79 L HN -0.047 nan 8.230 nan 0.000 0.435 80 V N 0.176 120.128 119.914 0.063 0.000 2.343 80 V HA -0.277 3.844 4.120 0.001 0.000 0.247 80 V C 2.289 178.415 176.094 0.054 0.000 1.051 80 V CA 1.804 64.142 62.300 0.063 0.000 1.036 80 V CB -0.659 31.175 31.823 0.020 0.000 0.654 80 V HN 0.503 nan 8.190 nan 0.000 0.451 81 N N 0.017 118.738 118.700 0.035 0.000 2.142 81 N HA -0.066 4.674 4.740 0.001 0.000 0.186 81 N C 1.865 177.389 175.510 0.023 0.000 1.023 81 N CA 1.590 54.655 53.050 0.025 0.000 0.852 81 N CB -0.162 38.335 38.487 0.017 0.000 0.998 81 N HN 0.421 nan 8.380 nan 0.000 0.424 82 I N 0.887 121.480 120.570 0.038 0.000 2.226 82 I HA -0.215 3.956 4.170 0.001 0.000 0.245 82 I C 2.070 178.186 176.117 -0.002 0.000 1.100 82 I CA 0.855 62.167 61.300 0.020 0.000 1.374 82 I CB -0.107 37.931 38.000 0.063 0.000 1.057 82 I HN -0.090 nan 8.210 nan 0.000 0.413 83 V N 0.252 120.203 119.914 0.061 0.000 2.548 83 V HA -0.224 3.896 4.120 0.001 0.000 0.249 83 V C 1.937 178.039 176.094 0.014 0.000 1.055 83 V CA 1.604 63.934 62.300 0.050 0.000 1.065 83 V CB -0.649 31.270 31.823 0.161 0.000 0.681 83 V HN 0.362 nan 8.190 nan 0.000 0.462 84 D N 0.270 120.683 120.400 0.023 0.000 2.144 84 D HA -0.151 4.489 4.640 0.001 0.000 0.199 84 D C 1.886 178.180 176.300 -0.011 0.000 0.984 84 D CA 1.224 55.232 54.000 0.014 0.000 0.834 84 D CB -0.306 40.506 40.800 0.020 0.000 0.955 84 D HN 0.365 nan 8.370 nan 0.000 0.465 85 D N 0.085 120.467 120.400 -0.031 0.000 2.158 85 D HA -0.112 4.528 4.640 0.001 0.000 0.197 85 D C 2.171 178.413 176.300 -0.097 0.000 0.995 85 D CA 0.550 54.516 54.000 -0.058 0.000 0.846 85 D CB -0.187 40.568 40.800 -0.074 0.000 0.941 85 D HN 0.273 nan 8.370 nan 0.000 0.456 86 L N -0.293 120.839 121.223 -0.152 0.000 2.240 86 L HA -0.037 4.304 4.340 0.001 0.000 0.211 86 L C 2.377 179.219 176.870 -0.046 0.000 1.106 86 L CA 0.180 54.887 54.840 -0.221 0.000 0.793 86 L CB -0.163 41.631 42.059 -0.441 0.000 0.927 86 L HN -0.081 nan 8.230 nan 0.000 0.446 87 V N -0.178 119.728 119.914 -0.014 0.000 2.307 87 V HA -0.203 3.917 4.120 0.001 0.000 0.245 87 V C 2.505 178.609 176.094 0.017 0.000 1.045 87 V CA 1.587 63.899 62.300 0.021 0.000 1.024 87 V CB -0.385 31.453 31.823 0.026 0.000 0.651 87 V HN 0.415 nan 8.190 nan 0.000 0.449 88 E N -0.878 119.324 120.200 0.004 0.000 2.204 88 E HA -0.193 4.157 4.350 0.001 0.000 0.194 88 E C 2.204 178.808 176.600 0.008 0.000 0.989 88 E CA 1.412 57.816 56.400 0.005 0.000 0.824 88 E CB -0.721 28.978 29.700 -0.001 0.000 0.756 88 E HN 0.652 nan 8.360 nan 0.000 0.477 89 C N 0.357 119.660 119.300 0.004 0.000 2.464 89 C HA 0.043 4.504 4.460 0.001 0.000 0.278 89 C C 2.676 177.703 174.990 0.061 0.000 1.375 89 C CA 0.154 59.185 59.018 0.023 0.000 1.761 89 C CB -0.802 26.940 27.740 0.004 0.000 1.944 89 C HN 0.133 nan 8.230 nan 0.000 0.509 90 V N 1.023 120.980 119.914 0.072 0.000 2.548 90 V HA -0.067 4.054 4.120 0.001 0.000 0.249 90 V C 1.717 177.830 176.094 0.032 0.000 1.055 90 V CA 1.409 63.750 62.300 0.069 0.000 1.065 90 V CB -0.584 31.287 31.823 0.080 0.000 0.681 90 V HN 0.547 nan 8.190 nan 0.000 0.462 105 P HA 0.446 nan 4.420 nan 0.000 0.274 105 P C -0.597 176.743 177.300 0.066 0.000 1.260 105 P CA -0.135 62.996 63.100 0.052 0.000 0.793 105 P CB 0.544 32.276 31.700 0.053 0.000 1.048 106 E N 0.710 120.954 120.200 0.073 0.000 2.313 106 E HA 0.274 4.625 4.350 0.001 0.000 0.276 106 E C -2.099 174.552 176.600 0.085 0.000 1.031 106 E CA -1.974 54.465 56.400 0.066 0.000 0.857 106 E CB -0.289 29.440 29.700 0.049 0.000 1.040 106 E HN 0.289 nan 8.360 nan 0.000 0.408 107 P HA 0.180 nan 4.420 nan 0.000 0.276 107 P C -0.224 177.070 177.300 -0.010 0.000 1.243 107 P CA 0.140 63.270 63.100 0.049 0.000 0.768 107 P CB 0.783 32.497 31.700 0.025 0.000 0.856 108 R N 2.372 122.857 120.500 -0.025 0.000 2.902 108 R HA 0.645 4.986 4.340 0.001 0.000 0.258 108 R C -0.598 175.505 176.300 -0.329 0.000 1.071 108 R CA -1.111 54.832 56.100 -0.262 0.000 1.024 108 R CB 1.482 31.487 30.300 -0.491 0.000 1.184 108 R HN 0.408 nan 8.270 nan 0.000 0.492 109 L N 1.763 122.677 121.223 -0.515 0.000 2.341 109 L HA 0.560 4.901 4.340 0.001 0.000 0.278 109 L C -1.048 175.497 176.870 -0.542 0.000 1.005 109 L CA -0.535 54.083 54.840 -0.370 0.000 0.818 109 L CB 1.044 42.965 42.059 -0.230 0.000 1.259 109 L HN 0.374 nan 8.230 nan 0.000 0.418 110 F N -0.443 119.471 119.950 -0.060 0.000 2.588 110 F HA 0.497 5.025 4.527 0.001 0.000 0.314 110 F C 0.748 176.534 175.800 -0.023 0.000 1.069 110 F CA -0.752 57.233 58.000 -0.024 0.000 0.931 110 F CB 2.225 41.257 39.000 0.054 0.000 1.260 110 F HN 0.452 nan 8.300 nan 0.000 0.465 111 T N -1.100 113.576 114.554 0.203 0.000 2.766 111 T HA 0.228 4.579 4.350 0.001 0.000 0.295 111 T C -2.094 172.731 174.700 0.209 0.000 1.024 111 T CA -1.429 60.760 62.100 0.148 0.000 1.018 111 T CB 1.158 70.102 68.868 0.127 0.000 1.002 111 T HN 0.284 nan 8.240 nan 0.000 0.532 112 P HA -0.141 nan 4.420 nan 0.000 0.216 112 P C 1.606 179.148 177.300 0.404 0.000 1.157 112 P CA 1.294 64.614 63.100 0.365 0.000 0.880 112 P CB 0.061 31.963 31.700 0.336 0.000 0.791 113 E N -0.487 119.874 120.200 0.268 0.000 2.058 113 E HA -0.236 4.115 4.350 0.001 0.000 0.194 113 E C 1.951 178.656 176.600 0.174 0.000 0.997 113 E CA 1.307 57.837 56.400 0.216 0.000 0.801 113 E CB -0.259 29.526 29.700 0.142 0.000 0.746 113 E HN 0.396 nan 8.360 nan 0.000 0.450 114 E N -0.314 119.977 120.200 0.151 0.000 2.150 114 E HA -0.167 4.184 4.350 0.001 0.000 0.193 114 E C 1.780 178.336 176.600 -0.074 0.000 0.985 114 E CA 0.685 57.136 56.400 0.084 0.000 0.814 114 E CB -0.139 29.683 29.700 0.203 0.000 0.752 114 E HN 0.209 nan 8.360 nan 0.000 0.466 115 F N 0.258 120.111 119.950 -0.162 0.000 2.113 115 F HA -0.147 4.381 4.527 0.001 0.000 0.297 115 F C 1.594 177.164 175.800 -0.384 0.000 1.103 115 F CA 1.296 59.046 58.000 -0.417 0.000 1.248 115 F CB -0.085 38.666 39.000 -0.414 0.000 0.999 115 F HN -0.091 nan 8.300 nan 0.000 0.475 116 F N 0.323 120.301 119.950 0.046 0.000 2.661 116 F HA 0.072 4.599 4.527 0.001 0.000 0.298 116 F C 2.467 178.291 175.800 0.039 0.000 1.137 116 F CA 0.742 58.759 58.000 0.029 0.000 1.454 116 F CB -0.630 38.422 39.000 0.088 0.000 1.103 116 F HN -0.093 nan 8.300 nan 0.000 0.577 117 R N 0.690 121.221 120.500 0.052 0.000 2.062 117 R HA -0.104 4.236 4.340 0.001 0.000 0.229 117 R C 2.183 178.444 176.300 -0.064 0.000 1.128 117 R CA 1.448 57.557 56.100 0.016 0.000 0.960 117 R CB -0.382 29.915 30.300 -0.007 0.000 0.855 117 R HN 0.249 nan 8.270 nan 0.000 0.432 118 I N 0.416 120.862 120.570 -0.207 0.000 2.226 118 I HA -0.288 3.883 4.170 0.001 0.000 0.245 118 I C 2.164 178.172 176.117 -0.182 0.000 1.100 118 I CA 1.210 62.356 61.300 -0.256 0.000 1.374 118 I CB -0.334 37.395 38.000 -0.452 0.000 1.057 118 I HN 0.200 nan 8.210 nan 0.000 0.413 119 F N 2.047 121.758 119.950 -0.398 0.000 2.046 119 F HA -0.284 4.244 4.527 0.001 0.000 0.297 119 F C 2.189 177.968 175.800 -0.035 0.000 1.123 119 F CA 2.218 60.069 58.000 -0.248 0.000 1.199 119 F CB -0.665 38.154 39.000 -0.302 0.000 0.972 119 F HN 0.050 nan 8.300 nan 0.000 0.474 120 N N -0.177 118.547 118.700 0.040 0.000 2.104 120 N HA -0.246 4.495 4.740 0.001 0.000 0.190 120 N C 2.036 177.519 175.510 -0.046 0.000 1.024 120 N CA 1.142 54.176 53.050 -0.027 0.000 0.853 120 N CB -0.296 38.262 38.487 0.118 0.000 1.008 120 N HN 0.270 nan 8.380 nan 0.000 0.424 121 R N 0.902 121.398 120.500 -0.007 0.000 2.105 121 R HA -0.075 4.266 4.340 0.001 0.000 0.239 121 R C 1.804 178.208 176.300 0.173 0.000 1.135 121 R CA 1.478 57.608 56.100 0.050 0.000 0.967 121 R CB -0.013 30.280 30.300 -0.012 0.000 0.861 121 R HN 0.126 nan 8.270 nan 0.000 0.442 122 S N 0.714 116.494 115.700 0.133 0.000 2.355 122 S HA -0.077 4.394 4.470 0.001 0.000 0.222 122 S C 1.788 176.460 174.600 0.120 0.000 1.031 122 S CA 1.089 59.407 58.200 0.197 0.000 0.993 122 S CB -0.076 63.184 63.200 0.100 0.000 0.859 122 S HN 0.274 nan 8.310 nan 0.000 0.453 123 I N 1.947 122.461 120.570 -0.093 0.000 2.546 123 I HA -0.035 4.135 4.170 0.001 0.000 0.255 123 I C 1.211 177.396 176.117 0.114 0.000 1.163 123 I CA 1.020 62.288 61.300 -0.054 0.000 1.457 123 I CB -1.485 36.330 38.000 -0.308 0.000 1.092 123 I HN 0.139 nan 8.210 nan 0.000 0.434 124 D N 1.231 121.670 120.400 0.066 0.000 2.347 124 D HA 0.073 4.714 4.640 0.001 0.000 0.213 124 D C 2.008 178.352 176.300 0.074 0.000 0.985 124 D CA 0.625 54.669 54.000 0.073 0.000 0.879 124 D CB 0.081 40.908 40.800 0.046 0.000 0.919 124 D HN 0.240 nan 8.370 nan 0.000 0.526 125 A N -0.301 122.557 122.820 0.063 0.000 2.258 125 A HA 0.104 4.425 4.320 0.001 0.000 0.206 125 A C 0.162 177.538 177.584 -0.347 0.000 1.222 125 A CA 0.277 52.243 52.037 -0.118 0.000 0.822 125 A CB -0.570 18.276 19.000 -0.257 0.000 0.804 125 A HN 0.040 nan 8.150 nan 0.000 0.483 126 F N 0.000 119.895 119.950 -0.091 0.000 2.286 126 F HA 0.000 4.527 4.527 0.001 0.000 0.279 126 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 126 F CB 0.000 38.949 39.000 -0.086 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574