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 1jeb_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLTKTERTII VSMWAKISTQ ADTIGTETLE RLFLSHPQTK TYFPHFDLHP DATA SEQUENCE GSAQLRAHGS KVVAAVGDAV KSIDDIGGAL SKLSELHAYI LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA ARFPADFTAE AHAAWDKFLS VVSSVLTEKY R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 L N 2.585 123.799 121.223 -0.015 0.000 2.333 2 L HA 0.641 4.984 4.340 0.004 0.000 0.269 2 L C 0.562 177.405 176.870 -0.045 0.000 1.010 2 L CA -0.764 54.056 54.840 -0.033 0.000 0.818 2 L CB 1.884 43.908 42.059 -0.059 0.000 1.306 2 L HN 0.283 nan 8.230 nan 0.000 0.430 3 T N -2.707 111.818 114.554 -0.047 0.000 2.754 3 T HA 0.136 4.489 4.350 0.004 0.000 0.286 3 T C 0.935 175.601 174.700 -0.056 0.000 0.997 3 T CA -0.472 61.601 62.100 -0.044 0.000 0.982 3 T CB 1.273 70.119 68.868 -0.037 0.000 1.027 3 T HN 0.697 nan 8.240 nan 0.000 0.529 4 K N -0.049 120.323 120.400 -0.047 0.000 2.063 4 K HA -0.169 4.153 4.320 0.004 0.000 0.208 4 K C 2.420 178.986 176.600 -0.056 0.000 1.048 4 K CA 2.057 58.314 56.287 -0.050 0.000 0.928 4 K CB -0.926 31.551 32.500 -0.037 0.000 0.713 4 K HN 0.879 nan 8.250 nan 0.000 0.442 5 T N -1.489 113.036 114.554 -0.049 0.000 2.788 5 T HA -0.122 4.231 4.350 0.004 0.000 0.268 5 T C 1.561 176.221 174.700 -0.066 0.000 1.044 5 T CA 1.424 63.495 62.100 -0.047 0.000 1.139 5 T CB -0.220 68.627 68.868 -0.035 0.000 0.867 5 T HN 0.381 nan 8.240 nan 0.000 0.454 6 E N 0.903 121.054 120.200 -0.081 0.000 2.046 6 E HA -0.021 4.331 4.350 0.004 0.000 0.190 6 E C 2.632 179.120 176.600 -0.187 0.000 0.982 6 E CA 0.749 57.076 56.400 -0.121 0.000 0.800 6 E CB -0.134 29.501 29.700 -0.109 0.000 0.756 6 E HN 0.426 nan 8.360 nan 0.000 0.449 7 R N 0.358 120.759 120.500 -0.166 0.000 2.083 7 R HA -0.115 4.228 4.340 0.004 0.000 0.237 7 R C 2.475 178.673 176.300 -0.169 0.000 1.137 7 R CA 1.959 57.941 56.100 -0.197 0.000 0.951 7 R CB -0.439 29.780 30.300 -0.134 0.000 0.851 7 R HN 0.112 nan 8.270 nan 0.000 0.434 8 T N 0.784 115.273 114.554 -0.108 0.000 2.720 8 T HA -0.127 4.226 4.350 0.004 0.000 0.268 8 T C 1.797 176.461 174.700 -0.061 0.000 1.037 8 T CA 1.385 63.443 62.100 -0.071 0.000 1.144 8 T CB -0.161 68.679 68.868 -0.046 0.000 0.864 8 T HN 0.158 nan 8.240 nan 0.000 0.444 9 I N 0.699 121.226 120.570 -0.071 0.000 2.252 9 I HA -0.133 4.040 4.170 0.004 0.000 0.245 9 I C 2.193 178.303 176.117 -0.011 0.000 1.102 9 I CA 0.850 62.138 61.300 -0.020 0.000 1.385 9 I CB -0.326 37.668 38.000 -0.010 0.000 1.064 9 I HN 0.193 nan 8.210 nan 0.000 0.414 10 I N 0.326 120.752 120.570 -0.240 0.000 2.179 10 I HA -0.222 3.951 4.170 0.004 0.000 0.242 10 I C 2.644 178.703 176.117 -0.097 0.000 1.088 10 I CA 1.540 62.560 61.300 -0.467 0.000 1.357 10 I CB -1.134 36.264 38.000 -1.003 0.000 1.051 10 I HN 0.080 nan 8.210 nan 0.000 0.409 11 V N 1.452 121.308 119.914 -0.097 0.000 2.295 11 V HA -0.238 3.885 4.120 0.004 0.000 0.246 11 V C 2.755 178.921 176.094 0.121 0.000 1.049 11 V CA 2.077 64.398 62.300 0.036 0.000 1.024 11 V CB -0.984 30.829 31.823 -0.016 0.000 0.648 11 V HN 0.562 nan 8.190 nan 0.000 0.447 12 S N 0.077 115.815 115.700 0.064 0.000 2.383 12 S HA -0.258 4.214 4.470 0.004 0.000 0.227 12 S C 1.977 176.593 174.600 0.027 0.000 1.026 12 S CA 1.879 60.102 58.200 0.039 0.000 0.981 12 S CB -0.580 62.628 63.200 0.015 0.000 0.818 12 S HN 0.475 nan 8.310 nan 0.000 0.472 13 M N 1.046 120.713 119.600 0.112 0.000 2.175 13 M HA 0.067 4.549 4.480 0.004 0.000 0.264 13 M C 1.955 178.279 176.300 0.039 0.000 1.063 13 M CA 1.489 56.821 55.300 0.054 0.000 1.119 13 M CB -0.522 32.291 32.600 0.354 0.000 1.377 13 M HN 0.632 nan 8.290 nan 0.000 0.415 14 W N 0.848 122.217 121.300 0.116 0.000 2.374 14 W HA -0.172 4.484 4.660 -0.007 0.000 0.288 14 W C 1.799 178.317 176.519 -0.003 0.000 1.218 14 W CA 1.591 58.996 57.345 0.100 0.000 1.245 14 W CB -0.360 29.169 29.460 0.115 0.000 1.126 14 W HN 0.393 nan 8.180 nan 0.000 0.545 15 A N 1.176 123.924 122.820 -0.119 0.000 1.940 15 A HA -0.245 4.078 4.320 0.004 0.000 0.219 15 A C 2.036 179.427 177.584 -0.322 0.000 1.176 15 A CA 2.042 53.960 52.037 -0.198 0.000 0.631 15 A CB -0.647 18.313 19.000 -0.066 0.000 0.814 15 A HN 0.366 nan 8.150 nan 0.000 0.446 16 K N -0.717 119.458 120.400 -0.374 0.000 2.076 16 K HA 0.118 4.441 4.320 0.004 0.000 0.204 16 K C 1.817 178.178 176.600 -0.399 0.000 1.051 16 K CA 1.103 57.132 56.287 -0.430 0.000 0.949 16 K CB -0.275 31.763 32.500 -0.771 0.000 0.726 16 K HN 0.495 nan 8.250 nan 0.000 0.443 17 I N 2.004 122.265 120.570 -0.516 0.000 2.208 17 I HA -0.321 3.852 4.170 0.004 0.000 0.245 17 I C 2.617 178.410 176.117 -0.541 0.000 1.097 17 I CA 1.441 62.513 61.300 -0.380 0.000 1.363 17 I CB -0.546 37.231 38.000 -0.372 0.000 1.051 17 I HN 0.205 nan 8.210 nan 0.000 0.413 18 S N 0.479 115.620 115.700 -0.932 0.000 2.374 18 S HA -0.268 4.204 4.470 0.004 0.000 0.227 18 S C 2.046 176.457 174.600 -0.315 0.000 1.037 18 S CA 1.966 59.713 58.200 -0.754 0.000 1.024 18 S CB -1.465 61.317 63.200 -0.696 0.000 0.861 18 S HN 0.625 nan 8.310 nan 0.000 0.456 19 T N -1.234 113.182 114.554 -0.231 0.000 3.072 19 T HA 0.109 4.462 4.350 0.004 0.000 0.266 19 T C 1.286 175.943 174.700 -0.072 0.000 1.127 19 T CA 0.727 62.760 62.100 -0.112 0.000 1.107 19 T CB -0.329 68.494 68.868 -0.074 0.000 0.910 19 T HN 0.648 nan 8.240 nan 0.000 0.513 20 Q N -0.645 119.108 119.800 -0.078 0.000 2.086 20 Q HA 0.578 4.921 4.340 0.004 0.000 0.220 20 Q C 1.993 177.961 176.000 -0.053 0.000 0.792 20 Q CA 0.085 55.863 55.803 -0.041 0.000 1.062 20 Q CB 0.619 29.358 28.738 0.003 0.000 1.198 20 Q HN 0.492 nan 8.270 nan 0.000 0.466 21 A N 1.720 124.486 122.820 -0.090 0.000 1.896 21 A HA -0.312 4.011 4.320 0.004 0.000 0.220 21 A C 1.604 179.185 177.584 -0.005 0.000 1.206 21 A CA 2.289 54.292 52.037 -0.056 0.000 0.647 21 A CB -0.387 18.589 19.000 -0.040 0.000 0.828 21 A HN 0.320 nan 8.150 nan 0.000 0.455 22 D N -0.669 119.728 120.400 -0.004 0.000 2.104 22 D HA -0.144 4.499 4.640 0.004 0.000 0.194 22 D C 2.294 178.585 176.300 -0.015 0.000 0.994 22 D CA 2.312 56.314 54.000 0.002 0.000 0.830 22 D CB -0.857 39.946 40.800 0.004 0.000 0.959 22 D HN 0.685 nan 8.370 nan 0.000 0.452 23 T N -0.571 113.964 114.554 -0.032 0.000 2.867 23 T HA -0.037 4.316 4.350 0.004 0.000 0.268 23 T C 2.352 177.015 174.700 -0.062 0.000 1.057 23 T CA 0.422 62.492 62.100 -0.049 0.000 1.136 23 T CB -0.455 68.375 68.868 -0.063 0.000 0.874 23 T HN 0.119 nan 8.240 nan 0.000 0.466 24 I N 1.724 122.261 120.570 -0.055 0.000 2.252 24 I HA 0.022 4.195 4.170 0.004 0.000 0.245 24 I C 3.034 179.120 176.117 -0.051 0.000 1.102 24 I CA 1.262 62.524 61.300 -0.063 0.000 1.385 24 I CB -0.775 37.205 38.000 -0.033 0.000 1.064 24 I HN 0.430 nan 8.210 nan 0.000 0.414 25 G N 0.192 108.978 108.800 -0.024 0.000 2.418 25 G HA2 -0.217 3.745 3.960 0.004 0.000 0.217 25 G HA3 -0.217 3.745 3.960 0.004 0.000 0.217 25 G C 1.654 176.524 174.900 -0.049 0.000 1.158 25 G CA 1.413 46.498 45.100 -0.025 0.000 0.771 25 G HN 0.283 nan 8.290 nan 0.000 0.545 26 T N 0.230 114.762 114.554 -0.037 0.000 2.777 26 T HA -0.051 4.302 4.350 0.004 0.000 0.266 26 T C 2.103 176.764 174.700 -0.065 0.000 1.040 26 T CA 1.400 63.479 62.100 -0.035 0.000 1.141 26 T CB -0.120 68.734 68.868 -0.025 0.000 0.868 26 T HN 0.521 nan 8.240 nan 0.000 0.444 27 E N 0.523 120.675 120.200 -0.080 0.000 2.110 27 E HA -0.155 4.198 4.350 0.004 0.000 0.193 27 E C 2.061 178.588 176.600 -0.122 0.000 0.988 27 E CA 1.322 57.662 56.400 -0.099 0.000 0.804 27 E CB -0.062 29.569 29.700 -0.115 0.000 0.745 27 E HN 0.379 nan 8.360 nan 0.000 0.458 28 T N 1.355 115.833 114.554 -0.127 0.000 2.708 28 T HA -0.137 4.216 4.350 0.004 0.000 0.266 28 T C 1.873 176.445 174.700 -0.214 0.000 1.037 28 T CA 1.207 63.218 62.100 -0.148 0.000 1.146 28 T CB -0.176 68.621 68.868 -0.119 0.000 0.865 28 T HN 0.159 nan 8.240 nan 0.000 0.435 29 L N 0.486 121.555 121.223 -0.256 0.000 2.093 29 L HA -0.070 4.273 4.340 0.004 0.000 0.208 29 L C 2.708 179.248 176.870 -0.550 0.000 1.085 29 L CA 1.366 55.895 54.840 -0.518 0.000 0.755 29 L CB -0.507 41.321 42.059 -0.385 0.000 0.904 29 L HN 0.301 nan 8.230 nan 0.000 0.435 30 E N -0.175 119.906 120.200 -0.199 0.000 2.106 30 E HA -0.179 4.174 4.350 0.004 0.000 0.192 30 E C 2.351 178.910 176.600 -0.068 0.000 0.984 30 E CA 0.776 57.148 56.400 -0.047 0.000 0.806 30 E CB 0.058 29.750 29.700 -0.014 0.000 0.750 30 E HN 0.371 nan 8.360 nan 0.000 0.458 31 R N 0.190 120.621 120.500 -0.115 0.000 2.092 31 R HA -0.119 4.223 4.340 0.004 0.000 0.231 31 R C 2.408 178.669 176.300 -0.064 0.000 1.119 31 R CA 0.761 56.809 56.100 -0.087 0.000 0.970 31 R CB -0.267 29.970 30.300 -0.104 0.000 0.864 31 R HN 0.123 nan 8.270 nan 0.000 0.440 32 L N 0.061 121.204 121.223 -0.135 0.000 2.027 32 L HA -0.103 4.240 4.340 0.004 0.000 0.206 32 L C 1.763 178.640 176.870 0.011 0.000 1.074 32 L CA 1.732 56.529 54.840 -0.072 0.000 0.745 32 L CB -0.372 41.509 42.059 -0.296 0.000 0.898 32 L HN -0.033 nan 8.230 nan 0.000 0.433 33 F N -0.563 119.394 119.950 0.012 0.000 2.171 33 F HA -0.140 4.391 4.527 0.007 0.000 0.300 33 F C 2.304 178.101 175.800 -0.005 0.000 1.090 33 F CA 1.063 59.064 58.000 0.001 0.000 1.293 33 F CB -0.949 38.023 39.000 -0.046 0.000 1.013 33 F HN 0.038 nan 8.300 nan 0.000 0.486 34 L N -1.480 119.827 121.223 0.141 0.000 2.131 34 L HA -0.113 4.229 4.340 0.004 0.000 0.206 34 L C 2.268 179.115 176.870 -0.038 0.000 1.087 34 L CA 1.048 55.916 54.840 0.047 0.000 0.767 34 L CB -0.628 41.442 42.059 0.018 0.000 0.917 34 L HN 0.014 nan 8.230 nan 0.000 0.441 35 S N -2.026 113.596 115.700 -0.130 0.000 2.470 35 S HA 0.029 4.502 4.470 0.004 0.000 0.225 35 S C 0.469 174.671 174.600 -0.663 0.000 1.006 35 S CA 0.456 58.419 58.200 -0.394 0.000 0.934 35 S CB 0.036 62.936 63.200 -0.500 0.000 0.778 35 S HN 0.396 nan 8.310 nan 0.000 0.517 36 H N 0.217 119.337 119.070 0.084 0.000 2.439 36 H HA 0.218 4.776 4.556 0.004 0.000 0.228 36 H C -2.261 173.153 175.328 0.142 0.000 1.423 36 H CA -1.537 54.570 56.048 0.099 0.000 1.386 36 H CB 0.440 30.257 29.762 0.092 0.000 1.641 36 H HN 0.194 nan 8.280 nan 0.000 0.508 37 P HA -0.268 nan 4.420 nan 0.000 0.218 37 P C 1.345 178.747 177.300 0.170 0.000 1.146 37 P CA 1.373 64.568 63.100 0.159 0.000 0.820 37 P CB 0.342 32.093 31.700 0.084 0.000 0.778 38 Q N 0.492 120.398 119.800 0.177 0.000 2.197 38 Q HA -0.174 4.169 4.340 0.004 0.000 0.207 38 Q C 1.973 178.114 176.000 0.235 0.000 0.984 38 Q CA 2.281 58.181 55.803 0.161 0.000 0.869 38 Q CB -1.975 26.860 28.738 0.162 0.000 0.906 38 Q HN 0.309 nan 8.270 nan 0.000 0.426 39 T N -1.130 113.631 114.554 0.346 0.000 2.929 39 T HA -0.052 4.301 4.350 0.004 0.000 0.271 39 T C 1.522 176.571 174.700 0.581 0.000 1.085 39 T CA 1.098 63.512 62.100 0.522 0.000 1.125 39 T CB -0.087 69.048 68.868 0.446 0.000 0.874 39 T HN 0.310 nan 8.240 nan 0.000 0.494 40 K N 1.300 121.892 120.400 0.320 0.000 2.209 40 K HA -0.079 4.244 4.320 0.004 0.000 0.204 40 K C 2.651 179.305 176.600 0.090 0.000 1.048 40 K CA 1.640 57.949 56.287 0.037 0.000 0.940 40 K CB -0.532 31.889 32.500 -0.132 0.000 0.729 40 K HN 0.690 nan 8.250 nan 0.000 0.451 41 T N -1.460 113.116 114.554 0.036 0.000 2.897 41 T HA -0.193 4.160 4.350 0.004 0.000 0.271 41 T C 1.497 176.078 174.700 -0.197 0.000 1.084 41 T CA 1.076 63.099 62.100 -0.128 0.000 1.123 41 T CB -0.396 68.309 68.868 -0.271 0.000 0.865 41 T HN 0.202 nan 8.240 nan 0.000 0.496 42 Y N 0.152 120.505 120.300 0.088 0.000 2.546 42 Y HA 0.370 4.923 4.550 0.005 0.000 0.287 42 Y C 0.529 176.224 175.900 -0.341 0.000 1.158 42 Y CA -0.571 57.464 58.100 -0.109 0.000 1.307 42 Y CB -0.020 38.352 38.460 -0.148 0.000 1.036 42 Y HN 0.246 nan 8.280 nan 0.000 0.532 43 F N 0.383 120.300 119.950 -0.055 0.000 2.679 43 F HA 0.342 4.872 4.527 0.004 0.000 0.354 43 F C -1.706 174.022 175.800 -0.120 0.000 1.423 43 F CA -2.737 55.092 58.000 -0.286 0.000 1.141 43 F CB 0.392 38.942 39.000 -0.750 0.000 1.168 43 F HN -0.119 nan 8.300 nan 0.000 0.530 44 P HA -0.207 nan 4.420 nan 0.000 0.220 44 P C 1.169 178.597 177.300 0.214 0.000 1.148 44 P CA 1.665 64.854 63.100 0.149 0.000 0.803 44 P CB -0.131 31.628 31.700 0.098 0.000 0.782 45 H N -2.735 116.428 119.070 0.155 0.000 2.547 45 H HA 0.198 4.757 4.556 0.004 0.000 0.266 45 H C -0.037 175.499 175.328 0.347 0.000 0.988 45 H CA -0.535 55.636 56.048 0.204 0.000 1.147 45 H CB -0.969 28.907 29.762 0.189 0.000 1.365 45 H HN 0.029 nan 8.280 nan 0.000 0.589 46 F N 1.931 121.711 119.950 -0.284 0.000 2.425 46 F HA 0.217 4.746 4.527 0.004 0.000 0.331 46 F C 0.231 175.971 175.800 -0.101 0.000 1.085 46 F CA -1.667 56.199 58.000 -0.223 0.000 1.028 46 F CB 1.579 40.441 39.000 -0.230 0.000 1.177 46 F HN 0.011 nan 8.300 nan 0.000 0.487 47 D N 3.379 123.792 120.400 0.022 0.000 2.441 47 D HA 0.196 4.838 4.640 0.004 0.000 0.221 47 D C 0.092 176.457 176.300 0.108 0.000 1.156 47 D CA 0.063 54.101 54.000 0.063 0.000 0.896 47 D CB 0.136 40.975 40.800 0.064 0.000 1.028 47 D HN 0.476 nan 8.370 nan 0.000 0.509 48 L N 4.134 125.397 121.223 0.066 0.000 2.718 48 L HA 0.092 4.434 4.340 0.004 0.000 0.242 48 L C 0.865 177.771 176.870 0.060 0.000 1.203 48 L CA -0.329 54.514 54.840 0.006 0.000 1.011 48 L CB -0.854 41.089 42.059 -0.193 0.000 1.250 48 L HN 0.519 nan 8.230 nan 0.000 0.437 49 H N 0.375 119.440 119.070 -0.008 0.000 2.511 49 H HA 0.360 4.919 4.556 0.005 0.000 0.346 49 H C -2.672 172.664 175.328 0.013 0.000 1.128 49 H CA -2.787 53.260 56.048 -0.001 0.000 1.342 49 H CB 0.704 30.460 29.762 -0.009 0.000 1.470 49 H HN -0.088 nan 8.280 nan 0.000 0.546 50 P HA 0.003 nan 4.420 nan 0.000 0.266 50 P C 0.846 177.889 177.300 -0.429 0.000 1.193 50 P CA 1.480 64.437 63.100 -0.238 0.000 0.770 50 P CB 0.400 32.048 31.700 -0.086 0.000 0.836 51 G N 1.185 109.824 108.800 -0.268 0.000 2.184 51 G HA2 -0.283 3.680 3.960 0.004 0.000 0.264 51 G HA3 -0.283 3.680 3.960 0.004 0.000 0.264 51 G C 0.438 175.187 174.900 -0.253 0.000 0.975 51 G CA 0.363 45.337 45.100 -0.209 0.000 0.642 51 G HN 0.861 nan 8.290 nan 0.000 0.536 52 S N 0.331 115.780 115.700 -0.418 0.000 2.546 52 S HA 0.500 4.973 4.470 0.004 0.000 0.290 52 S C 1.839 176.393 174.600 -0.076 0.000 1.290 52 S CA 0.733 58.797 58.200 -0.227 0.000 1.069 52 S CB 0.927 64.030 63.200 -0.162 0.000 0.846 52 S HN 1.644 nan 8.310 nan 0.000 0.495 53 A N 4.188 126.993 122.820 -0.025 0.000 2.014 53 A HA -0.053 4.270 4.320 0.004 0.000 0.218 53 A C 2.126 179.687 177.584 -0.040 0.000 1.163 53 A CA 1.408 53.433 52.037 -0.020 0.000 0.652 53 A CB -0.605 18.391 19.000 -0.006 0.000 0.808 53 A HN 0.951 nan 8.150 nan 0.000 0.449 54 Q N -0.636 119.107 119.800 -0.095 0.000 2.049 54 Q HA -0.057 4.286 4.340 0.004 0.000 0.198 54 Q C 2.058 177.968 176.000 -0.150 0.000 0.971 54 Q CA 1.340 57.004 55.803 -0.233 0.000 0.833 54 Q CB -0.160 28.311 28.738 -0.444 0.000 0.896 54 Q HN 0.697 nan 8.270 nan 0.000 0.434 55 L N 0.377 121.582 121.223 -0.031 0.000 2.056 55 L HA -0.164 4.179 4.340 0.004 0.000 0.207 55 L C 2.713 179.683 176.870 0.167 0.000 1.078 55 L CA 1.248 56.197 54.840 0.180 0.000 0.749 55 L CB -0.255 41.886 42.059 0.137 0.000 0.901 55 L HN 0.186 nan 8.230 nan 0.000 0.433 56 R N -0.162 120.378 120.500 0.066 0.000 2.081 56 R HA -0.176 4.167 4.340 0.004 0.000 0.235 56 R C 2.181 178.528 176.300 0.079 0.000 1.131 56 R CA 1.399 57.529 56.100 0.050 0.000 0.960 56 R CB -0.319 29.987 30.300 0.010 0.000 0.856 56 R HN 0.515 nan 8.270 nan 0.000 0.436 57 A N -0.034 122.839 122.820 0.089 0.000 1.902 57 A HA -0.227 4.096 4.320 0.004 0.000 0.217 57 A C 1.952 179.649 177.584 0.189 0.000 1.181 57 A CA 1.833 53.935 52.037 0.109 0.000 0.623 57 A CB -0.807 18.242 19.000 0.083 0.000 0.818 57 A HN 0.592 nan 8.150 nan 0.000 0.443 58 H N -0.317 118.860 119.070 0.179 0.000 2.389 58 H HA 0.021 4.580 4.556 0.006 0.000 0.299 58 H C 2.121 177.570 175.328 0.202 0.000 1.081 58 H CA 1.637 57.854 56.048 0.282 0.000 1.345 58 H CB -0.583 29.497 29.762 0.530 0.000 1.393 58 H HN 0.319 nan 8.280 nan 0.000 0.520 59 G N -0.880 107.953 108.800 0.055 0.000 2.422 59 G HA2 -0.238 3.725 3.960 0.004 0.000 0.218 59 G HA3 -0.238 3.725 3.960 0.004 0.000 0.218 59 G C 1.881 176.771 174.900 -0.018 0.000 1.146 59 G CA 0.911 45.988 45.100 -0.039 0.000 0.769 59 G HN 0.459 nan 8.290 nan 0.000 0.547 60 S N 0.387 116.106 115.700 0.032 0.000 2.402 60 S HA -0.035 4.437 4.470 0.004 0.000 0.229 60 S C 2.211 176.854 174.600 0.071 0.000 1.021 60 S CA 1.120 59.355 58.200 0.058 0.000 0.974 60 S CB -0.089 63.151 63.200 0.067 0.000 0.800 60 S HN 0.433 nan 8.310 nan 0.000 0.484 61 K N 0.773 121.205 120.400 0.053 0.000 2.103 61 K HA 0.030 4.353 4.320 0.004 0.000 0.204 61 K C 2.072 178.696 176.600 0.040 0.000 1.052 61 K CA 0.912 57.241 56.287 0.070 0.000 0.945 61 K CB -0.371 32.200 32.500 0.118 0.000 0.722 61 K HN 0.181 nan 8.250 nan 0.000 0.443 62 V N 1.354 121.236 119.914 -0.053 0.000 2.261 62 V HA -0.219 3.903 4.120 0.004 0.000 0.246 62 V C 2.338 178.472 176.094 0.067 0.000 1.047 62 V CA 1.554 63.837 62.300 -0.028 0.000 1.015 62 V CB -0.360 31.393 31.823 -0.118 0.000 0.642 62 V HN 0.052 nan 8.190 nan 0.000 0.446 63 V N 0.288 120.263 119.914 0.102 0.000 2.490 63 V HA -0.224 3.899 4.120 0.004 0.000 0.250 63 V C 2.676 178.955 176.094 0.309 0.000 1.061 63 V CA 1.785 64.223 62.300 0.231 0.000 1.064 63 V CB -1.138 30.817 31.823 0.219 0.000 0.670 63 V HN 0.553 nan 8.190 nan 0.000 0.461 64 A N 0.211 123.165 122.820 0.222 0.000 1.902 64 A HA -0.132 4.191 4.320 0.004 0.000 0.217 64 A C 2.446 180.094 177.584 0.105 0.000 1.181 64 A CA 2.096 54.258 52.037 0.210 0.000 0.623 64 A CB -0.770 18.320 19.000 0.150 0.000 0.818 64 A HN 0.564 nan 8.150 nan 0.000 0.443 65 A N -0.631 122.238 122.820 0.082 0.000 1.902 65 A HA 0.005 4.328 4.320 0.004 0.000 0.217 65 A C 2.222 179.804 177.584 -0.003 0.000 1.181 65 A CA 1.756 53.816 52.037 0.037 0.000 0.623 65 A CB -0.905 18.125 19.000 0.051 0.000 0.818 65 A HN 0.391 nan 8.150 nan 0.000 0.443 66 V N -0.072 119.868 119.914 0.044 0.000 2.343 66 V HA -0.189 3.934 4.120 0.004 0.000 0.247 66 V C 2.807 178.816 176.094 -0.143 0.000 1.051 66 V CA 1.957 64.297 62.300 0.066 0.000 1.036 66 V CB -1.408 30.580 31.823 0.275 0.000 0.654 66 V HN 0.616 nan 8.190 nan 0.000 0.451 67 G N -0.451 108.069 108.800 -0.467 0.000 2.418 67 G HA2 -0.255 3.708 3.960 0.004 0.000 0.217 67 G HA3 -0.255 3.708 3.960 0.004 0.000 0.217 67 G C 1.251 175.778 174.900 -0.621 0.000 1.158 67 G CA 0.980 45.284 45.100 -1.327 0.000 0.771 67 G HN 0.489 nan 8.290 nan 0.000 0.545 68 D N 0.944 121.187 120.400 -0.261 0.000 2.182 68 D HA -0.048 4.595 4.640 0.004 0.000 0.201 68 D C 2.752 178.977 176.300 -0.124 0.000 0.986 68 D CA 1.174 55.089 54.000 -0.142 0.000 0.847 68 D CB -0.291 40.474 40.800 -0.057 0.000 0.942 68 D HN 0.331 nan 8.370 nan 0.000 0.467 69 A N 0.322 123.086 122.820 -0.094 0.000 1.968 69 A HA -0.066 4.257 4.320 0.004 0.000 0.217 69 A C 2.489 180.108 177.584 0.059 0.000 1.169 69 A CA 0.713 52.749 52.037 -0.001 0.000 0.638 69 A CB -0.430 18.558 19.000 -0.020 0.000 0.812 69 A HN 0.130 nan 8.150 nan 0.000 0.446 70 V N 0.706 120.571 119.914 -0.081 0.000 2.307 70 V HA -0.218 3.905 4.120 0.004 0.000 0.245 70 V C 2.472 178.417 176.094 -0.249 0.000 1.045 70 V CA 2.034 64.162 62.300 -0.286 0.000 1.024 70 V CB -0.554 30.904 31.823 -0.608 0.000 0.651 70 V HN 0.440 nan 8.190 nan 0.000 0.449 71 K N 1.365 121.610 120.400 -0.258 0.000 2.044 71 K HA -0.101 4.222 4.320 0.004 0.000 0.210 71 K C 1.450 177.995 176.600 -0.091 0.000 1.049 71 K CA 1.764 57.960 56.287 -0.151 0.000 0.927 71 K CB -0.704 31.725 32.500 -0.118 0.000 0.713 71 K HN 0.661 nan 8.250 nan 0.000 0.443 72 S N 0.296 115.950 115.700 -0.076 0.000 2.222 72 S HA 0.322 4.795 4.470 0.004 0.000 0.173 72 S C 0.874 175.452 174.600 -0.036 0.000 1.466 72 S CA -0.594 57.577 58.200 -0.048 0.000 1.184 72 S CB -0.080 63.097 63.200 -0.038 0.000 1.168 72 S HN 0.157 nan 8.310 nan 0.000 0.475 73 I N 1.059 121.602 120.570 -0.045 0.000 2.676 73 I HA -0.096 4.077 4.170 0.004 0.000 0.259 73 I C 0.874 176.980 176.117 -0.017 0.000 1.194 73 I CA 1.012 62.300 61.300 -0.020 0.000 1.473 73 I CB 0.127 38.076 38.000 -0.085 0.000 1.096 73 I HN 0.386 nan 8.210 nan 0.000 0.443 74 D N 0.537 120.919 120.400 -0.030 0.000 2.350 74 D HA -0.106 4.537 4.640 0.004 0.000 0.216 74 D C 0.140 176.426 176.300 -0.023 0.000 0.968 74 D CA 1.040 55.024 54.000 -0.027 0.000 0.894 74 D CB -0.115 40.668 40.800 -0.028 0.000 0.909 74 D HN 0.318 nan 8.370 nan 0.000 0.520 75 D N -0.694 119.693 120.400 -0.022 0.000 2.934 75 D HA 0.129 4.772 4.640 0.004 0.000 0.249 75 D C 1.043 177.327 176.300 -0.028 0.000 1.293 75 D CA -0.266 53.719 54.000 -0.025 0.000 0.812 75 D CB -0.094 40.691 40.800 -0.025 0.000 1.439 75 D HN -0.164 nan 8.370 nan 0.000 0.555 76 I N 0.627 121.181 120.570 -0.028 0.000 2.163 76 I HA -0.096 4.076 4.170 0.004 0.000 0.243 76 I C 2.509 178.589 176.117 -0.062 0.000 1.085 76 I CA 1.549 62.823 61.300 -0.043 0.000 1.347 76 I CB -0.106 37.857 38.000 -0.062 0.000 1.044 76 I HN 0.449 nan 8.210 nan 0.000 0.408 77 G N 0.557 109.320 108.800 -0.063 0.000 2.442 77 G HA2 -0.220 3.743 3.960 0.004 0.000 0.219 77 G HA3 -0.220 3.743 3.960 0.004 0.000 0.219 77 G C 1.693 176.563 174.900 -0.050 0.000 1.141 77 G CA 0.910 45.971 45.100 -0.064 0.000 0.763 77 G HN 0.525 nan 8.290 nan 0.000 0.554 78 G N 0.576 109.352 108.800 -0.040 0.000 2.443 78 G HA2 0.155 4.118 3.960 0.004 0.000 0.219 78 G HA3 0.155 4.118 3.960 0.004 0.000 0.219 78 G C 1.821 176.705 174.900 -0.028 0.000 1.131 78 G CA 1.288 46.369 45.100 -0.031 0.000 0.775 78 G HN 0.641 nan 8.290 nan 0.000 0.547 79 A N -0.134 122.666 122.820 -0.033 0.000 2.072 79 A HA 0.438 4.761 4.320 0.004 0.000 0.216 79 A C 1.893 179.460 177.584 -0.028 0.000 1.156 79 A CA 0.503 52.522 52.037 -0.030 0.000 0.701 79 A CB 0.002 18.980 19.000 -0.037 0.000 0.816 79 A HN 0.333 nan 8.150 nan 0.000 0.458 80 L N -1.528 119.672 121.223 -0.039 0.000 3.016 80 L HA 0.175 4.517 4.340 0.004 0.000 0.267 80 L C 2.019 178.871 176.870 -0.030 0.000 1.182 80 L CA 0.487 55.306 54.840 -0.035 0.000 0.997 80 L CB 0.226 42.246 42.059 -0.066 0.000 1.354 80 L HN 0.300 nan 8.230 nan 0.000 0.569 81 S N 1.791 117.472 115.700 -0.032 0.000 2.380 81 S HA -0.261 4.212 4.470 0.004 0.000 0.229 81 S C 2.069 176.661 174.600 -0.013 0.000 1.043 81 S CA 2.398 60.579 58.200 -0.031 0.000 1.038 81 S CB 0.030 63.213 63.200 -0.028 0.000 0.872 81 S HN 0.604 nan 8.310 nan 0.000 0.456 82 K N 0.928 121.329 120.400 0.003 0.000 2.032 82 K HA -0.098 4.225 4.320 0.004 0.000 0.209 82 K C 2.061 178.690 176.600 0.049 0.000 1.048 82 K CA 1.771 58.072 56.287 0.023 0.000 0.927 82 K CB -0.824 31.694 32.500 0.030 0.000 0.712 82 K HN 0.406 nan 8.250 nan 0.000 0.441 83 L N 2.061 123.327 121.223 0.072 0.000 2.353 83 L HA -0.116 4.226 4.340 0.004 0.000 0.220 83 L C 2.325 179.314 176.870 0.198 0.000 1.133 83 L CA 0.694 55.632 54.840 0.163 0.000 0.798 83 L CB -0.605 41.552 42.059 0.163 0.000 0.922 83 L HN 0.242 nan 8.230 nan 0.000 0.445 84 S N 0.134 115.869 115.700 0.058 0.000 2.351 84 S HA -0.279 4.193 4.470 0.004 0.000 0.220 84 S C 1.886 176.497 174.600 0.018 0.000 1.035 84 S CA 1.823 60.021 58.200 -0.004 0.000 1.031 84 S CB -0.273 62.889 63.200 -0.064 0.000 0.928 84 S HN 0.523 nan 8.310 nan 0.000 0.433 85 E N 1.201 121.417 120.200 0.026 0.000 2.058 85 E HA -0.177 4.176 4.350 0.004 0.000 0.194 85 E C 2.119 178.769 176.600 0.084 0.000 0.997 85 E CA 1.032 57.462 56.400 0.049 0.000 0.801 85 E CB -0.273 29.450 29.700 0.037 0.000 0.746 85 E HN 0.428 nan 8.360 nan 0.000 0.450 86 L N 0.204 121.468 121.223 0.069 0.000 1.971 86 L HA -0.277 4.066 4.340 0.004 0.000 0.215 86 L C 2.401 179.238 176.870 -0.055 0.000 1.072 86 L CA 2.271 57.108 54.840 -0.005 0.000 0.758 86 L CB -0.373 41.655 42.059 -0.052 0.000 0.889 86 L HN 0.346 nan 8.230 nan 0.000 0.433 87 H N -0.981 118.107 119.070 0.031 0.000 2.357 87 H HA -0.042 4.517 4.556 0.005 0.000 0.301 87 H C 2.028 177.361 175.328 0.008 0.000 1.082 87 H CA 1.424 57.504 56.048 0.053 0.000 1.342 87 H CB -0.139 29.721 29.762 0.164 0.000 1.389 87 H HN 0.493 nan 8.280 nan 0.000 0.511 88 A N -0.157 122.653 122.820 -0.017 0.000 1.844 88 A HA -0.123 4.199 4.320 0.004 0.000 0.212 88 A C 2.001 179.640 177.584 0.091 0.000 1.221 88 A CA 1.167 53.017 52.037 -0.312 0.000 0.607 88 A CB -0.865 17.761 19.000 -0.623 0.000 0.878 88 A HN 0.437 nan 8.150 nan 0.000 0.451 89 Y N 0.100 120.391 120.300 -0.014 0.000 2.365 89 Y HA 0.103 4.656 4.550 0.004 0.000 0.293 89 Y C 1.908 177.837 175.900 0.049 0.000 1.119 89 Y CA 1.026 59.155 58.100 0.050 0.000 1.203 89 Y CB 0.030 38.502 38.460 0.020 0.000 1.026 89 Y HN 0.235 nan 8.280 nan 0.000 0.549 90 I N -1.224 119.380 120.570 0.056 0.000 2.364 90 I HA -0.195 3.978 4.170 0.004 0.000 0.241 90 I C 1.830 177.924 176.117 -0.038 0.000 1.082 90 I CA 0.863 62.145 61.300 -0.031 0.000 1.401 90 I CB -0.350 37.644 38.000 -0.009 0.000 1.126 90 I HN 0.025 nan 8.210 nan 0.000 0.429 91 L N 0.108 121.324 121.223 -0.012 0.000 2.240 91 L HA 0.064 4.407 4.340 0.004 0.000 0.211 91 L C 0.603 177.563 176.870 0.149 0.000 1.106 91 L CA 0.327 55.179 54.840 0.021 0.000 0.793 91 L CB -0.312 41.708 42.059 -0.065 0.000 0.927 91 L HN 0.212 nan 8.230 nan 0.000 0.446 92 R N -0.030 120.585 120.500 0.191 0.000 3.333 92 R HA -0.139 4.204 4.340 0.004 0.000 0.256 92 R C -0.523 176.017 176.300 0.401 0.000 1.010 92 R CA -0.145 56.152 56.100 0.328 0.000 0.680 92 R CB -2.152 28.263 30.300 0.191 0.000 1.102 92 R HN 0.078 nan 8.270 nan 0.000 0.440 93 V N 1.325 121.455 119.914 0.360 0.000 2.521 93 V HA -0.017 4.106 4.120 0.004 0.000 0.286 93 V C 1.112 177.432 176.094 0.376 0.000 1.034 93 V CA -0.102 62.300 62.300 0.171 0.000 1.045 93 V CB 1.115 32.911 31.823 -0.045 0.000 0.974 93 V HN 0.184 nan 8.190 nan 0.000 0.480 94 D N 7.156 127.725 120.400 0.283 0.000 2.487 94 D HA 0.042 4.684 4.640 0.004 0.000 0.243 94 D C -1.488 174.997 176.300 0.308 0.000 1.154 94 D CA -1.424 52.720 54.000 0.240 0.000 0.876 94 D CB 1.793 42.721 40.800 0.213 0.000 1.161 94 D HN 0.266 nan 8.370 nan 0.000 0.478 95 P HA -0.167 nan 4.420 nan 0.000 0.220 95 P C 1.473 178.961 177.300 0.313 0.000 1.144 95 P CA 0.368 63.683 63.100 0.358 0.000 0.800 95 P CB 0.281 32.093 31.700 0.186 0.000 0.772 96 V N -0.310 119.717 119.914 0.189 0.000 2.594 96 V HA -0.253 3.870 4.120 0.004 0.000 0.253 96 V C 1.610 177.761 176.094 0.095 0.000 1.069 96 V CA 2.036 64.407 62.300 0.119 0.000 1.082 96 V CB -1.204 30.664 31.823 0.074 0.000 0.680 96 V HN 0.131 nan 8.190 nan 0.000 0.469 97 N N -0.597 118.160 118.700 0.095 0.000 2.309 97 N HA -0.108 4.635 4.740 0.004 0.000 0.182 97 N C 1.534 176.968 175.510 -0.126 0.000 1.018 97 N CA 1.434 54.453 53.050 -0.053 0.000 0.876 97 N CB -0.226 38.165 38.487 -0.160 0.000 0.972 97 N HN 0.534 nan 8.380 nan 0.000 0.434 98 F N 1.411 121.350 119.950 -0.017 0.000 2.259 98 F HA 0.002 4.530 4.527 0.003 0.000 0.298 98 F C 2.098 177.893 175.800 -0.008 0.000 1.088 98 F CA 0.855 58.842 58.000 -0.022 0.000 1.358 98 F CB -0.075 38.906 39.000 -0.032 0.000 1.040 98 F HN -0.084 nan 8.300 nan 0.000 0.505 99 K N 0.261 120.756 120.400 0.159 0.000 2.097 99 K HA -0.102 4.221 4.320 0.004 0.000 0.205 99 K C 2.034 178.667 176.600 0.054 0.000 1.050 99 K CA 1.145 57.491 56.287 0.099 0.000 0.938 99 K CB -0.416 32.120 32.500 0.061 0.000 0.718 99 K HN 0.293 nan 8.250 nan 0.000 0.442 100 L N 0.980 122.179 121.223 -0.041 0.000 2.017 100 L HA -0.179 4.164 4.340 0.004 0.000 0.208 100 L C 2.535 179.388 176.870 -0.029 0.000 1.073 100 L CA 1.015 55.766 54.840 -0.148 0.000 0.745 100 L CB -0.472 41.369 42.059 -0.363 0.000 0.894 100 L HN 0.213 nan 8.230 nan 0.000 0.432 101 L N -0.808 120.384 121.223 -0.052 0.000 2.056 101 L HA -0.190 4.153 4.340 0.004 0.000 0.207 101 L C 2.695 179.572 176.870 0.013 0.000 1.078 101 L CA 1.219 56.026 54.840 -0.055 0.000 0.749 101 L CB -0.048 41.938 42.059 -0.120 0.000 0.901 101 L HN 0.190 nan 8.230 nan 0.000 0.433 102 S N -1.060 114.683 115.700 0.071 0.000 2.368 102 S HA -0.286 4.187 4.470 0.004 0.000 0.225 102 S C 1.817 176.501 174.600 0.139 0.000 1.030 102 S CA 1.541 59.818 58.200 0.127 0.000 0.999 102 S CB -0.542 62.757 63.200 0.165 0.000 0.844 102 S HN 0.680 nan 8.310 nan 0.000 0.459 103 H N 0.662 119.768 119.070 0.059 0.000 2.319 103 H HA -0.071 4.489 4.556 0.005 0.000 0.299 103 H C 2.141 177.482 175.328 0.022 0.000 1.092 103 H CA 1.762 57.847 56.048 0.062 0.000 1.302 103 H CB -0.808 28.989 29.762 0.058 0.000 1.373 103 H HN 0.360 nan 8.280 nan 0.000 0.497 104 C N -0.026 119.218 119.300 -0.093 0.000 2.425 104 C HA -0.069 4.394 4.460 0.004 0.000 0.277 104 C C 2.828 177.706 174.990 -0.187 0.000 1.280 104 C CA 0.887 59.802 59.018 -0.171 0.000 1.744 104 C CB -1.221 26.479 27.740 -0.066 0.000 1.989 104 C HN 0.657 nan 8.230 nan 0.000 0.491 105 L N 0.512 121.667 121.223 -0.113 0.000 2.093 105 L HA -0.020 4.322 4.340 0.004 0.000 0.208 105 L C 2.211 178.975 176.870 -0.176 0.000 1.085 105 L CA 1.764 56.540 54.840 -0.107 0.000 0.755 105 L CB -0.740 41.313 42.059 -0.010 0.000 0.904 105 L HN 0.297 nan 8.230 nan 0.000 0.435 106 L N -1.765 119.367 121.223 -0.152 0.000 2.083 106 L HA -0.183 4.160 4.340 0.004 0.000 0.209 106 L C 2.446 179.009 176.870 -0.512 0.000 1.083 106 L CA 0.919 55.629 54.840 -0.217 0.000 0.752 106 L CB -0.678 41.363 42.059 -0.029 0.000 0.899 106 L HN 0.107 nan 8.230 nan 0.000 0.433 107 V N -0.431 119.209 119.914 -0.456 0.000 2.343 107 V HA -0.284 3.838 4.120 0.004 0.000 0.247 107 V C 2.573 178.415 176.094 -0.420 0.000 1.051 107 V CA 2.360 64.388 62.300 -0.453 0.000 1.036 107 V CB -0.710 30.883 31.823 -0.384 0.000 0.654 107 V HN 0.485 nan 8.190 nan 0.000 0.451 108 T N 0.538 114.887 114.554 -0.343 0.000 2.684 108 T HA -0.158 4.194 4.350 0.004 0.000 0.267 108 T C 1.878 176.363 174.700 -0.358 0.000 1.036 108 T CA 1.653 63.573 62.100 -0.300 0.000 1.148 108 T CB -0.319 68.416 68.868 -0.221 0.000 0.863 108 T HN 0.305 nan 8.240 nan 0.000 0.436 109 L N 0.709 121.703 121.223 -0.382 0.000 2.046 109 L HA -0.084 4.259 4.340 0.004 0.000 0.208 109 L C 3.086 179.668 176.870 -0.480 0.000 1.077 109 L CA 1.231 55.884 54.840 -0.311 0.000 0.747 109 L CB -0.743 41.130 42.059 -0.310 0.000 0.896 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 A N 0.098 122.325 122.820 -0.990 0.000 1.902 110 A HA -0.155 4.168 4.320 0.004 0.000 0.217 110 A C 2.519 179.848 177.584 -0.425 0.000 1.181 110 A CA 1.776 53.224 52.037 -0.982 0.000 0.623 110 A CB -0.638 17.670 19.000 -1.153 0.000 0.818 110 A HN 0.404 nan 8.150 nan 0.000 0.443 111 A N -0.918 121.663 122.820 -0.398 0.000 1.929 111 A HA -0.074 4.248 4.320 0.004 0.000 0.216 111 A C 2.260 179.648 177.584 -0.326 0.000 1.176 111 A CA 1.262 53.124 52.037 -0.293 0.000 0.628 111 A CB -0.339 18.502 19.000 -0.265 0.000 0.816 111 A HN 0.368 nan 8.150 nan 0.000 0.444 112 R N -1.226 118.991 120.500 -0.471 0.000 2.062 112 R HA 0.062 4.405 4.340 0.004 0.000 0.226 112 R C -0.273 175.513 176.300 -0.856 0.000 1.125 112 R CA 0.865 56.493 56.100 -0.787 0.000 0.966 112 R CB -0.463 29.063 30.300 -1.289 0.000 0.861 112 R HN 0.556 nan 8.270 nan 0.000 0.433 113 F N 1.365 121.245 119.950 -0.116 0.000 2.530 113 F HA 0.315 4.859 4.527 0.028 0.000 0.318 113 F C -1.467 174.336 175.800 0.004 0.000 1.356 113 F CA -2.021 55.949 58.000 -0.050 0.000 1.135 113 F CB 1.197 40.174 39.000 -0.039 0.000 1.315 113 F HN -0.078 nan 8.300 nan 0.000 0.549 114 P HA -0.288 nan 4.420 nan 0.000 0.216 114 P C 1.574 178.963 177.300 0.149 0.000 1.150 114 P CA 1.919 65.080 63.100 0.101 0.000 0.843 114 P CB 0.330 32.047 31.700 0.028 0.000 0.787 115 A N 0.264 123.161 122.820 0.128 0.000 1.969 115 A HA -0.155 4.168 4.320 0.004 0.000 0.218 115 A C 2.009 179.666 177.584 0.122 0.000 1.169 115 A CA 1.708 53.809 52.037 0.107 0.000 0.635 115 A CB -0.977 18.073 19.000 0.083 0.000 0.810 115 A HN 0.135 nan 8.150 nan 0.000 0.445 116 D N -1.690 118.808 120.400 0.163 0.000 2.305 116 D HA 0.010 4.652 4.640 0.004 0.000 0.206 116 D C -0.057 176.351 176.300 0.181 0.000 0.974 116 D CA 0.334 54.420 54.000 0.143 0.000 0.871 116 D CB -0.056 40.813 40.800 0.115 0.000 0.947 116 D HN 0.398 nan 8.370 nan 0.000 0.516 117 F N 3.243 123.239 119.950 0.076 0.000 2.659 117 F HA 0.053 4.580 4.527 0.000 0.000 0.360 117 F C 1.005 176.857 175.800 0.087 0.000 1.218 117 F CA -0.427 57.614 58.000 0.068 0.000 1.317 117 F CB -0.520 38.493 39.000 0.022 0.000 1.697 117 F HN -0.258 nan 8.300 nan 0.000 0.637 118 T N -0.989 113.530 114.554 -0.058 0.000 2.788 118 T HA 0.470 4.822 4.350 0.004 0.000 0.280 118 T C 1.520 176.149 174.700 -0.117 0.000 0.984 118 T CA -0.271 61.809 62.100 -0.035 0.000 0.972 118 T CB 1.341 70.205 68.868 -0.007 0.000 1.039 118 T HN 0.319 nan 8.240 nan 0.000 0.530 119 A N -0.298 122.500 122.820 -0.036 0.000 1.933 119 A HA -0.065 4.258 4.320 0.004 0.000 0.218 119 A C 2.308 179.852 177.584 -0.066 0.000 1.175 119 A CA 1.830 53.846 52.037 -0.035 0.000 0.628 119 A CB -1.133 17.860 19.000 -0.012 0.000 0.814 119 A HN 1.038 nan 8.150 nan 0.000 0.444 120 E N 0.022 120.192 120.200 -0.049 0.000 2.072 120 E HA -0.113 4.240 4.350 0.004 0.000 0.191 120 E C 2.090 178.672 176.600 -0.030 0.000 0.985 120 E CA 1.072 57.450 56.400 -0.037 0.000 0.801 120 E CB -0.286 29.400 29.700 -0.023 0.000 0.750 120 E HN 0.501 nan 8.360 nan 0.000 0.452 121 A N 0.599 123.391 122.820 -0.045 0.000 1.933 121 A HA -0.227 4.096 4.320 0.004 0.000 0.218 121 A C 2.039 179.638 177.584 0.024 0.000 1.175 121 A CA 1.763 53.808 52.037 0.013 0.000 0.628 121 A CB -0.976 18.021 19.000 -0.005 0.000 0.814 121 A HN 0.606 nan 8.150 nan 0.000 0.444 122 H N -0.587 118.239 119.070 -0.406 0.000 2.321 122 H HA -0.046 4.511 4.556 0.001 0.000 0.300 122 H C 2.307 177.627 175.328 -0.014 0.000 1.087 122 H CA 1.150 56.956 56.048 -0.404 0.000 1.319 122 H CB -0.030 29.427 29.762 -0.508 0.000 1.379 122 H HN 0.451 nan 8.280 nan 0.000 0.501 123 A N 1.124 123.955 122.820 0.019 0.000 1.908 123 A HA -0.162 4.161 4.320 0.004 0.000 0.218 123 A C 2.583 180.208 177.584 0.067 0.000 1.181 123 A CA 1.657 53.689 52.037 -0.009 0.000 0.627 123 A CB -1.171 17.797 19.000 -0.054 0.000 0.818 123 A HN 0.635 nan 8.150 nan 0.000 0.445 124 A N -1.643 121.211 122.820 0.057 0.000 1.902 124 A HA -0.133 4.190 4.320 0.004 0.000 0.217 124 A C 1.970 179.565 177.584 0.019 0.000 1.181 124 A CA 1.399 53.434 52.037 -0.004 0.000 0.623 124 A CB -0.859 18.091 19.000 -0.084 0.000 0.818 124 A HN 0.724 nan 8.150 nan 0.000 0.443 125 W N -0.048 121.334 121.300 0.137 0.000 2.388 125 W HA -0.062 4.583 4.660 -0.024 0.000 0.294 125 W C 1.978 178.663 176.519 0.276 0.000 1.212 125 W CA 1.438 58.932 57.345 0.248 0.000 1.271 125 W CB -0.368 29.253 29.460 0.267 0.000 1.126 125 W HN 0.572 nan 8.180 nan 0.000 0.535 126 D N 0.155 120.820 120.400 0.443 0.000 2.104 126 D HA -0.253 4.390 4.640 0.004 0.000 0.194 126 D C 2.097 178.521 176.300 0.207 0.000 0.994 126 D CA 1.890 56.089 54.000 0.332 0.000 0.830 126 D CB -0.124 40.848 40.800 0.286 0.000 0.959 126 D HN -0.006 nan 8.370 nan 0.000 0.452 127 K N -0.959 119.532 120.400 0.151 0.000 2.057 127 K HA -0.177 4.146 4.320 0.004 0.000 0.207 127 K C 2.073 178.733 176.600 0.100 0.000 1.049 127 K CA 1.003 57.344 56.287 0.091 0.000 0.931 127 K CB -0.381 32.151 32.500 0.053 0.000 0.714 127 K HN 0.193 nan 8.250 nan 0.000 0.440 128 F N 1.888 121.801 119.950 -0.063 0.000 2.095 128 F HA -0.156 4.383 4.527 0.020 0.000 0.298 128 F C 1.670 177.451 175.800 -0.033 0.000 1.104 128 F CA 1.441 59.366 58.000 -0.126 0.000 1.232 128 F CB -0.302 38.497 39.000 -0.336 0.000 0.987 128 F HN -0.029 nan 8.300 nan 0.000 0.475 129 L N -0.496 120.734 121.223 0.012 0.000 2.141 129 L HA -0.186 4.157 4.340 0.004 0.000 0.209 129 L C 2.734 179.573 176.870 -0.052 0.000 1.094 129 L CA 1.390 56.206 54.840 -0.039 0.000 0.763 129 L CB -0.949 41.231 42.059 0.202 0.000 0.908 129 L HN 0.319 nan 8.230 nan 0.000 0.437 130 S N -0.369 115.329 115.700 -0.003 0.000 2.383 130 S HA -0.114 4.359 4.470 0.004 0.000 0.227 130 S C 1.939 176.490 174.600 -0.081 0.000 1.026 130 S CA 1.057 59.249 58.200 -0.012 0.000 0.981 130 S CB -0.099 63.114 63.200 0.021 0.000 0.818 130 S HN 0.171 nan 8.310 nan 0.000 0.472 131 V N 1.426 121.269 119.914 -0.119 0.000 2.358 131 V HA -0.078 4.044 4.120 0.004 0.000 0.246 131 V C 2.600 178.565 176.094 -0.215 0.000 1.047 131 V CA 1.632 63.843 62.300 -0.148 0.000 1.035 131 V CB -0.651 31.091 31.823 -0.135 0.000 0.658 131 V HN 0.446 nan 8.190 nan 0.000 0.452 132 V N -0.124 119.599 119.914 -0.319 0.000 2.332 132 V HA -0.253 3.870 4.120 0.004 0.000 0.248 132 V C 2.574 178.540 176.094 -0.213 0.000 1.055 132 V CA 2.406 64.521 62.300 -0.307 0.000 1.038 132 V CB -0.599 30.988 31.823 -0.393 0.000 0.651 132 V HN 0.556 nan 8.190 nan 0.000 0.450 133 S N 0.467 116.066 115.700 -0.168 0.000 2.368 133 S HA -0.183 4.290 4.470 0.004 0.000 0.224 133 S C 2.246 176.619 174.600 -0.378 0.000 1.029 133 S CA 1.611 59.676 58.200 -0.226 0.000 0.988 133 S CB -0.345 62.816 63.200 -0.066 0.000 0.838 133 S HN 0.839 nan 8.310 nan 0.000 0.462 134 S N 1.518 117.073 115.700 -0.241 0.000 2.368 134 S HA -0.065 4.407 4.470 0.004 0.000 0.225 134 S C 1.887 176.348 174.600 -0.231 0.000 1.030 134 S CA 1.161 59.233 58.200 -0.214 0.000 0.999 134 S CB -0.802 62.318 63.200 -0.133 0.000 0.844 134 S HN 0.271 nan 8.310 nan 0.000 0.459 135 V N 2.008 121.794 119.914 -0.213 0.000 2.343 135 V HA -0.090 4.033 4.120 0.004 0.000 0.247 135 V C 2.599 178.556 176.094 -0.228 0.000 1.051 135 V CA 1.438 63.626 62.300 -0.186 0.000 1.036 135 V CB -0.754 30.975 31.823 -0.158 0.000 0.654 135 V HN 0.457 nan 8.190 nan 0.000 0.451 136 L N 0.775 121.811 121.223 -0.313 0.000 2.291 136 L HA -0.058 4.285 4.340 0.004 0.000 0.214 136 L C 2.292 178.874 176.870 -0.480 0.000 1.120 136 L CA 2.432 57.055 54.840 -0.362 0.000 0.799 136 L CB -1.292 40.526 42.059 -0.401 0.000 0.925 136 L HN 0.687 nan 8.230 nan 0.000 0.446 137 T N -4.705 109.512 114.554 -0.561 0.000 3.044 137 T HA 0.013 4.365 4.350 0.004 0.000 0.260 137 T C 1.381 175.891 174.700 -0.316 0.000 1.019 137 T CA 0.050 61.830 62.100 -0.534 0.000 0.921 137 T CB 0.110 68.700 68.868 -0.463 0.000 1.053 137 T HN 0.441 nan 8.240 nan 0.000 0.533 138 E N 1.665 121.719 120.200 -0.242 0.000 2.267 138 E HA -0.174 4.179 4.350 0.004 0.000 0.197 138 E C 1.188 177.729 176.600 -0.098 0.000 0.998 138 E CA 0.729 57.048 56.400 -0.136 0.000 0.830 138 E CB -0.230 29.397 29.700 -0.121 0.000 0.751 138 E HN 0.225 nan 8.360 nan 0.000 0.491 139 K N 0.003 120.303 120.400 -0.166 0.000 2.522 139 K HA 0.053 4.376 4.320 0.004 0.000 0.194 139 K C 0.601 177.230 176.600 0.048 0.000 1.026 139 K CA 0.390 56.620 56.287 -0.095 0.000 1.119 139 K CB -0.135 32.288 32.500 -0.129 0.000 0.856 139 K HN 0.503 nan 8.250 nan 0.000 0.513 140 Y N 0.348 120.642 120.300 -0.010 0.000 2.624 140 Y HA 0.093 4.645 4.550 0.004 0.000 0.260 140 Y C 0.946 176.841 175.900 -0.008 0.000 1.090 140 Y CA -0.823 57.279 58.100 0.003 0.000 1.347 140 Y CB 0.355 38.810 38.460 -0.009 0.000 1.349 140 Y HN -0.085 nan 8.280 nan 0.000 0.502 141 R N 0.000 120.602 120.500 0.170 0.000 2.786 141 R HA 0.000 4.343 4.340 0.004 0.000 0.208 141 R CA 0.000 56.143 56.100 0.072 0.000 0.921 141 R CB 0.000 30.323 30.300 0.038 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535