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 1jv4_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHTVR DEEcSELSMV ADKTEKAGEY SVTYDGFNTF TIPKTDYDNF DATA SEQUENCE LMAHLINEKD GETFQLMGLY GREPDLSSDI KERFAQLCEE HGILRENIID DATA SEQUENCE LSNANRc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.668 176.600 0.114 0.000 1.382 1 E CA 0.000 56.486 56.400 0.142 0.000 0.976 1 E CB 0.000 29.830 29.700 0.216 0.000 0.812 2 E N -0.533 119.702 120.200 0.059 0.000 7.516 2 E HA 0.141 4.658 4.350 0.277 0.000 0.417 2 E C -0.352 176.251 176.600 0.005 0.000 0.487 2 E CA 0.469 56.848 56.400 -0.036 0.000 0.890 2 E CB -1.201 28.531 29.700 0.053 0.000 0.951 2 E HN 1.687 nan 8.360 nan 0.000 0.265 3 A N 2.338 125.108 122.820 -0.083 0.000 2.593 3 A HA 0.801 5.287 4.320 0.277 0.000 0.290 3 A C -0.891 176.659 177.584 -0.056 0.000 1.126 3 A CA 0.071 52.137 52.037 0.048 0.000 0.695 3 A CB 2.388 21.571 19.000 0.306 0.000 1.290 3 A HN 0.458 nan 8.150 nan 0.000 0.414 4 S N -0.738 114.918 115.700 -0.073 0.000 2.537 4 S HA 0.493 5.129 4.470 0.277 0.000 0.301 4 S C 1.316 175.558 174.600 -0.597 0.000 1.092 4 S CA 0.273 58.322 58.200 -0.252 0.000 1.048 4 S CB 1.406 64.531 63.200 -0.124 0.000 1.053 4 S HN 1.815 nan 8.310 nan 0.000 0.501 5 S N 2.289 117.423 115.700 -0.943 0.000 2.402 5 S HA -0.117 4.520 4.470 0.277 0.000 0.229 5 S C 1.703 176.084 174.600 -0.364 0.000 1.021 5 S CA 1.680 59.099 58.200 -1.302 0.000 0.974 5 S CB -1.138 61.594 63.200 -0.781 0.000 0.800 5 S HN 0.953 nan 8.310 nan 0.000 0.484 6 T N -1.303 113.122 114.554 -0.214 0.000 3.100 6 T HA 0.351 4.867 4.350 0.277 0.000 0.253 6 T C 0.964 175.645 174.700 -0.032 0.000 1.118 6 T CA 0.217 62.270 62.100 -0.078 0.000 1.058 6 T CB -0.527 68.303 68.868 -0.063 0.000 0.953 6 T HN 0.459 nan 8.240 nan 0.000 0.515 7 G N 0.610 109.387 108.800 -0.039 0.000 2.539 7 G HA2 0.384 4.510 3.960 0.277 0.000 0.258 7 G HA3 0.384 4.510 3.960 0.277 0.000 0.258 7 G C 0.637 175.595 174.900 0.098 0.000 1.202 7 G CA -0.906 44.211 45.100 0.029 0.000 0.851 7 G HN 0.321 nan 8.290 nan 0.000 0.556 8 R N -0.159 120.394 120.500 0.089 0.000 2.090 8 R HA -0.073 4.433 4.340 0.277 0.000 0.228 8 R C 1.781 178.159 176.300 0.131 0.000 1.110 8 R CA 1.433 57.591 56.100 0.096 0.000 0.973 8 R CB -0.148 30.190 30.300 0.063 0.000 0.869 8 R HN 0.826 nan 8.270 nan 0.000 0.440 9 N N 0.199 118.988 118.700 0.148 0.000 2.362 9 N HA -0.046 4.860 4.740 0.277 0.000 0.211 9 N C -0.506 175.161 175.510 0.261 0.000 1.170 9 N CA -0.395 52.752 53.050 0.162 0.000 0.828 9 N CB 0.069 38.638 38.487 0.136 0.000 1.034 9 N HN -0.033 nan 8.380 nan 0.000 0.475 10 F N 2.271 122.286 119.950 0.108 0.000 2.438 10 F HA 0.245 4.937 4.527 0.276 0.000 0.356 10 F C -0.085 175.790 175.800 0.126 0.000 1.099 10 F CA -1.365 56.732 58.000 0.162 0.000 1.185 10 F CB 0.645 39.727 39.000 0.136 0.000 1.115 10 F HN 0.056 nan 8.300 nan 0.000 0.526 11 N N 5.529 123.978 118.700 -0.417 0.000 2.621 11 N HA 0.269 5.176 4.740 0.277 0.000 0.237 11 N C 0.924 175.943 175.510 -0.820 0.000 0.997 11 N CA -0.446 52.303 53.050 -0.501 0.000 0.918 11 N CB 0.955 39.204 38.487 -0.398 0.000 1.122 11 N HN 0.556 nan 8.380 nan 0.000 0.510 12 V N -0.010 119.417 119.914 -0.812 0.000 2.453 12 V HA -0.218 4.068 4.120 0.277 0.000 0.252 12 V C 2.122 178.071 176.094 -0.240 0.000 1.068 12 V CA 2.100 64.082 62.300 -0.531 0.000 1.070 12 V CB -0.920 30.849 31.823 -0.091 0.000 0.664 12 V HN 0.588 nan 8.190 nan 0.000 0.461 13 E N 0.992 121.063 120.200 -0.214 0.000 2.130 13 E HA -0.293 4.224 4.350 0.277 0.000 0.196 13 E C 2.125 178.646 176.600 -0.132 0.000 0.998 13 E CA 2.030 58.350 56.400 -0.134 0.000 0.806 13 E CB -0.701 28.920 29.700 -0.131 0.000 0.738 13 E HN 0.867 nan 8.360 nan 0.000 0.459 14 K N 0.000 120.255 120.400 -0.242 0.000 2.504 14 K HA 0.094 4.580 4.320 0.277 0.000 0.195 14 K C 2.107 178.753 176.600 0.076 0.000 1.036 14 K CA 1.077 57.230 56.287 -0.223 0.000 0.984 14 K CB -0.378 31.702 32.500 -0.700 0.000 0.788 14 K HN 0.654 nan 8.250 nan 0.000 0.488 15 I N -2.252 118.419 120.570 0.168 0.000 3.793 15 I HA 0.059 4.396 4.170 0.277 0.000 0.315 15 I C 0.216 176.545 176.117 0.354 0.000 1.275 15 I CA -0.534 61.002 61.300 0.394 0.000 1.214 15 I CB -0.271 37.919 38.000 0.316 0.000 1.018 15 I HN -0.123 nan 8.210 nan 0.000 0.439 16 N N 2.325 121.111 118.700 0.142 0.000 2.353 16 N HA 0.375 5.281 4.740 0.277 0.000 0.248 16 N C 0.455 175.979 175.510 0.024 0.000 1.240 16 N CA 2.019 55.114 53.050 0.075 0.000 0.862 16 N CB 0.433 38.939 38.487 0.032 0.000 1.086 16 N HN 0.697 nan 8.380 nan 0.000 0.453 17 G N 1.441 110.209 108.800 -0.053 0.000 2.428 17 G HA2 -0.184 3.942 3.960 0.277 0.000 0.202 17 G HA3 -0.184 3.942 3.960 0.277 0.000 0.202 17 G C -0.965 173.780 174.900 -0.258 0.000 1.247 17 G CA -0.409 44.593 45.100 -0.163 0.000 1.020 17 G HN 0.787 nan 8.290 nan 0.000 0.529 18 E N -0.233 119.754 120.200 -0.356 0.000 2.344 18 E HA 0.435 4.951 4.350 0.277 0.000 0.270 18 E C -0.776 175.428 176.600 -0.660 0.000 1.021 18 E CA -0.200 55.964 56.400 -0.394 0.000 0.887 18 E CB 0.376 29.905 29.700 -0.285 0.000 0.997 18 E HN 0.417 nan 8.360 nan 0.000 0.429 19 W N 1.877 122.990 121.300 -0.311 0.000 3.062 19 W HA 0.367 5.197 4.660 0.283 0.000 0.336 19 W C -0.495 175.766 176.519 -0.431 0.000 1.224 19 W CA -0.683 56.527 57.345 -0.226 0.000 1.159 19 W CB 1.472 30.834 29.460 -0.164 0.000 1.454 19 W HN 0.441 nan 8.180 nan 0.000 0.569 20 H N 0.259 119.568 119.070 0.400 0.000 2.806 20 H HA 0.308 5.031 4.556 0.278 0.000 0.367 20 H C -0.883 174.650 175.328 0.342 0.000 1.136 20 H CA -0.835 55.390 56.048 0.294 0.000 1.178 20 H CB 2.036 31.915 29.762 0.195 0.000 1.718 20 H HN 0.088 nan 8.280 nan 0.000 0.540 21 T N 3.859 118.660 114.554 0.412 0.000 2.779 21 T HA 0.082 4.598 4.350 0.277 0.000 0.296 21 T C 1.528 176.275 174.700 0.078 0.000 0.938 21 T CA -0.242 61.966 62.100 0.180 0.000 1.119 21 T CB 0.279 69.220 68.868 0.121 0.000 0.891 21 T HN 0.362 nan 8.240 nan 0.000 0.526 22 I N 2.750 123.242 120.570 -0.130 0.000 2.899 22 I HA 0.349 4.685 4.170 0.277 0.000 0.257 22 I C 0.763 176.775 176.117 -0.175 0.000 1.115 22 I CA 0.747 61.987 61.300 -0.100 0.000 1.451 22 I CB -0.170 37.764 38.000 -0.109 0.000 1.251 22 I HN 0.506 nan 8.210 nan 0.000 0.456 23 I N 1.776 122.128 120.570 -0.364 0.000 2.619 23 I HA 0.358 4.694 4.170 0.277 0.000 0.292 23 I C -1.047 174.872 176.117 -0.331 0.000 1.100 23 I CA -0.442 60.674 61.300 -0.306 0.000 1.043 23 I CB 3.049 40.849 38.000 -0.332 0.000 1.239 23 I HN -0.139 nan 8.210 nan 0.000 0.420 24 L N 4.696 125.842 121.223 -0.128 0.000 2.342 24 L HA 0.908 5.414 4.340 0.277 0.000 0.271 24 L C -0.263 176.659 176.870 0.087 0.000 1.008 24 L CA -0.610 54.204 54.840 -0.044 0.000 0.818 24 L CB 2.057 44.070 42.059 -0.076 0.000 1.296 24 L HN 0.719 nan 8.230 nan 0.000 0.427 25 A N 1.643 124.548 122.820 0.141 0.000 2.475 25 A HA 0.854 5.340 4.320 0.277 0.000 0.301 25 A C -0.970 176.643 177.584 0.049 0.000 1.059 25 A CA -0.483 51.612 52.037 0.097 0.000 0.710 25 A CB 2.195 21.250 19.000 0.092 0.000 1.288 25 A HN 0.536 nan 8.150 nan 0.000 0.408 26 S N -0.287 115.422 115.700 0.015 0.000 2.547 26 S HA 0.422 5.059 4.470 0.277 0.000 0.270 26 S C -0.423 174.174 174.600 -0.005 0.000 1.150 26 S CA -0.376 57.832 58.200 0.013 0.000 0.850 26 S CB 1.528 64.704 63.200 -0.040 0.000 1.118 26 S HN 0.599 nan 8.310 nan 0.000 0.461 27 D N 1.643 122.062 120.400 0.031 0.000 2.178 27 D HA 0.055 4.862 4.640 0.277 0.000 0.201 27 D C 0.035 176.312 176.300 -0.038 0.000 0.980 27 D CA 1.321 55.335 54.000 0.023 0.000 0.842 27 D CB 0.196 41.046 40.800 0.084 0.000 0.948 27 D HN 0.383 nan 8.370 nan 0.000 0.472 28 K N 0.416 120.737 120.400 -0.132 0.000 2.527 28 K HA 0.276 4.763 4.320 0.277 0.000 0.240 28 K C 0.662 177.118 176.600 -0.241 0.000 0.989 28 K CA -0.331 55.822 56.287 -0.223 0.000 0.985 28 K CB 1.934 34.200 32.500 -0.389 0.000 1.221 28 K HN -0.170 nan 8.250 nan 0.000 0.458 29 R N 2.185 122.603 120.500 -0.137 0.000 2.105 29 R HA -0.197 4.310 4.340 0.277 0.000 0.239 29 R C 1.769 178.002 176.300 -0.112 0.000 1.135 29 R CA 2.104 58.142 56.100 -0.103 0.000 0.967 29 R CB 0.193 30.457 30.300 -0.060 0.000 0.861 29 R HN 0.676 nan 8.270 nan 0.000 0.442 30 E N 0.376 120.502 120.200 -0.123 0.000 2.209 30 E HA -0.233 4.283 4.350 0.277 0.000 0.196 30 E C 1.152 177.686 176.600 -0.110 0.000 0.993 30 E CA 1.049 57.390 56.400 -0.099 0.000 0.819 30 E CB -0.063 29.582 29.700 -0.092 0.000 0.745 30 E HN 0.167 nan 8.360 nan 0.000 0.477 31 K N 0.309 120.585 120.400 -0.206 0.000 2.209 31 K HA -0.042 4.445 4.320 0.277 0.000 0.204 31 K C 1.764 178.353 176.600 -0.018 0.000 1.048 31 K CA 0.742 56.920 56.287 -0.181 0.000 0.940 31 K CB 0.156 32.298 32.500 -0.597 0.000 0.729 31 K HN 0.363 nan 8.250 nan 0.000 0.451 32 I N 0.612 121.152 120.570 -0.050 0.000 4.082 32 I HA 0.111 4.447 4.170 0.277 0.000 0.337 32 I C 0.609 176.716 176.117 -0.016 0.000 1.352 32 I CA 0.026 61.318 61.300 -0.014 0.000 1.097 32 I CB -0.324 37.661 38.000 -0.025 0.000 1.048 32 I HN 0.067 nan 8.210 nan 0.000 0.393 33 E N 1.196 121.386 120.200 -0.016 0.000 2.405 33 E HA -0.014 4.502 4.350 0.277 0.000 0.253 33 E C 0.572 177.184 176.600 0.019 0.000 1.257 33 E CA -0.292 56.108 56.400 -0.000 0.000 0.960 33 E CB 0.801 30.496 29.700 -0.008 0.000 1.077 33 E HN 0.023 nan 8.360 nan 0.000 0.512 34 D N 0.551 120.970 120.400 0.032 0.000 2.242 34 D HA -0.224 4.582 4.640 0.277 0.000 0.190 34 D C 0.837 177.167 176.300 0.049 0.000 1.012 34 D CA 1.563 55.593 54.000 0.050 0.000 0.875 34 D CB -0.061 40.764 40.800 0.042 0.000 0.922 34 D HN 0.316 nan 8.370 nan 0.000 0.448 35 N N -0.062 118.657 118.700 0.032 0.000 2.230 35 N HA 0.113 5.020 4.740 0.277 0.000 0.202 35 N C 0.665 176.192 175.510 0.028 0.000 1.119 35 N CA 0.104 53.173 53.050 0.031 0.000 0.851 35 N CB 0.761 39.260 38.487 0.021 0.000 0.990 35 N HN 0.049 nan 8.380 nan 0.000 0.497 36 G N 0.808 109.625 108.800 0.029 0.000 2.441 36 G HA2 -0.025 4.102 3.960 0.277 0.000 0.243 36 G HA3 -0.025 4.102 3.960 0.277 0.000 0.243 36 G C 0.880 175.818 174.900 0.063 0.000 1.281 36 G CA -0.300 44.826 45.100 0.042 0.000 0.854 36 G HN 0.049 nan 8.290 nan 0.000 0.560 37 N N 0.750 119.506 118.700 0.093 0.000 2.453 37 N HA -0.048 4.859 4.740 0.277 0.000 0.183 37 N C 0.976 176.458 175.510 -0.047 0.000 1.041 37 N CA 0.681 53.742 53.050 0.018 0.000 0.900 37 N CB -0.049 38.392 38.487 -0.075 0.000 0.961 37 N HN 0.519 nan 8.380 nan 0.000 0.443 38 F N -0.134 119.847 119.950 0.052 0.000 2.639 38 F HA 0.272 4.926 4.527 0.211 0.000 0.302 38 F C 1.023 176.761 175.800 -0.102 0.000 1.097 38 F CA -0.420 57.596 58.000 0.026 0.000 1.294 38 F CB 0.224 39.288 39.000 0.106 0.000 1.027 38 F HN -0.243 nan 8.300 nan 0.000 0.550 39 R N 2.093 122.586 120.500 -0.012 0.000 3.268 39 R HA 0.346 4.853 4.340 0.277 0.000 0.217 39 R C -1.169 174.936 176.300 -0.324 0.000 1.568 39 R CA 0.086 56.087 56.100 -0.165 0.000 1.322 39 R CB -0.538 29.711 30.300 -0.085 0.000 1.280 39 R HN 0.234 nan 8.270 nan 0.000 0.667 40 L N 3.932 124.923 121.223 -0.387 0.000 2.329 40 L HA 0.467 4.974 4.340 0.277 0.000 0.279 40 L C -0.758 175.917 176.870 -0.325 0.000 1.014 40 L CA -0.856 53.769 54.840 -0.359 0.000 0.814 40 L CB 1.711 43.413 42.059 -0.595 0.000 1.257 40 L HN 0.355 nan 8.230 nan 0.000 0.424 41 F N 3.546 123.478 119.950 -0.031 0.000 2.308 41 F HA 0.307 5.003 4.527 0.282 0.000 0.370 41 F C 0.160 175.920 175.800 -0.068 0.000 1.100 41 F CA -0.665 57.240 58.000 -0.158 0.000 1.108 41 F CB 1.254 39.827 39.000 -0.712 0.000 1.293 41 F HN 0.241 nan 8.300 nan 0.000 0.478 42 L N 3.579 124.922 121.223 0.200 0.000 2.456 42 L HA 0.142 4.648 4.340 0.277 0.000 0.272 42 L C 0.646 177.454 176.870 -0.103 0.000 1.189 42 L CA 0.847 55.597 54.840 -0.151 0.000 0.846 42 L CB 0.585 42.513 42.059 -0.219 0.000 1.111 42 L HN 0.693 nan 8.230 nan 0.000 0.475 43 E N 1.902 121.971 120.200 -0.218 0.000 2.399 43 E HA 0.194 4.710 4.350 0.277 0.000 0.206 43 E C -0.472 176.006 176.600 -0.205 0.000 0.812 43 E CA 0.017 56.326 56.400 -0.152 0.000 1.138 43 E CB 0.678 30.346 29.700 -0.052 0.000 1.140 43 E HN 0.670 nan 8.360 nan 0.000 0.536 44 Q N 0.436 120.080 119.800 -0.260 0.000 2.391 44 Q HA 0.498 5.005 4.340 0.277 0.000 0.279 44 Q C -1.368 174.424 176.000 -0.347 0.000 1.028 44 Q CA -0.327 55.304 55.803 -0.286 0.000 0.836 44 Q CB 2.951 31.468 28.738 -0.368 0.000 1.414 44 Q HN 0.001 nan 8.270 nan 0.000 0.397 45 I N 1.430 121.841 120.570 -0.265 0.000 2.433 45 I HA 0.376 4.712 4.170 0.277 0.000 0.292 45 I C -0.920 175.010 176.117 -0.311 0.000 1.001 45 I CA -0.646 60.505 61.300 -0.248 0.000 1.119 45 I CB 1.463 39.397 38.000 -0.111 0.000 1.289 45 I HN 0.567 nan 8.210 nan 0.000 0.438 46 H N 4.477 123.520 119.070 -0.045 0.000 2.551 46 H HA 0.396 5.118 4.556 0.276 0.000 0.321 46 H C -0.788 174.528 175.328 -0.021 0.000 1.028 46 H CA -0.702 55.330 56.048 -0.026 0.000 1.215 46 H CB 1.732 31.479 29.762 -0.026 0.000 1.414 46 H HN 0.217 nan 8.280 nan 0.000 0.480 47 V N 6.245 126.219 119.914 0.101 0.000 2.408 47 V HA 0.140 4.427 4.120 0.277 0.000 0.267 47 V C 0.276 176.407 176.094 0.061 0.000 1.047 47 V CA -0.219 62.116 62.300 0.057 0.000 0.937 47 V CB 0.106 31.948 31.823 0.032 0.000 0.999 47 V HN 0.582 nan 8.190 nan 0.000 0.472 48 L N 2.943 124.206 121.223 0.066 0.000 2.421 48 L HA 0.529 5.036 4.340 0.277 0.000 0.267 48 L C 1.503 178.410 176.870 0.061 0.000 1.036 48 L CA -0.819 54.054 54.840 0.055 0.000 0.829 48 L CB 0.748 42.841 42.059 0.056 0.000 1.437 48 L HN 0.429 nan 8.230 nan 0.000 0.488 49 E N 0.485 120.713 120.200 0.048 0.000 2.077 49 E HA -0.142 4.374 4.350 0.277 0.000 0.193 49 E C 0.810 177.448 176.600 0.064 0.000 0.989 49 E CA 1.558 57.985 56.400 0.045 0.000 0.800 49 E CB 0.059 29.775 29.700 0.028 0.000 0.746 49 E HN 0.441 nan 8.360 nan 0.000 0.452 50 K N 0.060 120.505 120.400 0.075 0.000 2.501 50 K HA 0.171 4.658 4.320 0.277 0.000 0.204 50 K C 0.199 176.884 176.600 0.142 0.000 1.067 50 K CA -0.016 56.320 56.287 0.082 0.000 1.060 50 K CB 1.178 33.706 32.500 0.045 0.000 0.873 50 K HN 0.013 nan 8.250 nan 0.000 0.540 51 S N -0.199 115.607 115.700 0.177 0.000 2.656 51 S HA 0.609 5.245 4.470 0.277 0.000 0.273 51 S C -1.612 173.078 174.600 0.150 0.000 1.168 51 S CA -1.022 57.305 58.200 0.212 0.000 0.817 51 S CB 1.517 64.800 63.200 0.137 0.000 1.146 51 S HN -0.064 nan 8.310 nan 0.000 0.475 52 L N 1.584 122.854 121.223 0.079 0.000 2.362 52 L HA 0.637 5.143 4.340 0.277 0.000 0.275 52 L C -0.769 176.120 176.870 0.032 0.000 0.998 52 L CA -0.797 54.037 54.840 -0.011 0.000 0.820 52 L CB 1.763 43.724 42.059 -0.163 0.000 1.270 52 L HN 0.747 nan 8.230 nan 0.000 0.415 53 V N 5.101 125.043 119.914 0.046 0.000 2.383 53 V HA 0.435 4.721 4.120 0.277 0.000 0.275 53 V C 0.064 176.143 176.094 -0.025 0.000 1.036 53 V CA -0.521 61.814 62.300 0.057 0.000 0.889 53 V CB 1.375 33.270 31.823 0.120 0.000 0.985 53 V HN 0.462 nan 8.190 nan 0.000 0.459 54 L N 6.065 127.252 121.223 -0.059 0.000 2.313 54 L HA 0.595 5.101 4.340 0.277 0.000 0.283 54 L C -0.005 176.707 176.870 -0.263 0.000 1.013 54 L CA -0.605 54.083 54.840 -0.254 0.000 0.816 54 L CB 1.437 43.370 42.059 -0.210 0.000 1.236 54 L HN 0.448 nan 8.230 nan 0.000 0.419 55 K N 4.215 124.364 120.400 -0.419 0.000 2.307 55 K HA 0.605 5.091 4.320 0.277 0.000 0.263 55 K C -1.135 175.222 176.600 -0.404 0.000 0.973 55 K CA -0.339 55.803 56.287 -0.242 0.000 0.846 55 K CB 1.994 34.421 32.500 -0.121 0.000 1.100 55 K HN 0.237 nan 8.250 nan 0.000 0.438 56 F N 1.111 121.031 119.950 -0.050 0.000 2.654 56 F HA 0.394 5.092 4.527 0.285 0.000 0.334 56 F C 0.848 176.682 175.800 0.055 0.000 1.078 56 F CA -0.881 57.089 58.000 -0.051 0.000 0.986 56 F CB 1.350 40.277 39.000 -0.122 0.000 1.362 56 F HN 0.463 nan 8.300 nan 0.000 0.498 57 H N -1.629 117.638 119.070 0.329 0.000 2.747 57 H HA 0.645 5.369 4.556 0.279 0.000 0.371 57 H C -1.713 173.799 175.328 0.307 0.000 1.161 57 H CA -0.780 55.409 56.048 0.236 0.000 1.167 57 H CB 1.885 31.737 29.762 0.150 0.000 1.732 57 H HN 0.555 nan 8.280 nan 0.000 0.544 58 T N 1.416 116.201 114.554 0.386 0.000 2.924 58 T HA 0.472 4.989 4.350 0.277 0.000 0.291 58 T C -1.027 173.884 174.700 0.351 0.000 1.045 58 T CA -0.550 61.747 62.100 0.329 0.000 1.015 58 T CB 1.519 70.475 68.868 0.147 0.000 1.103 58 T HN 0.447 nan 8.240 nan 0.000 0.496 59 V N 3.921 124.040 119.914 0.341 0.000 2.628 59 V HA 0.678 4.964 4.120 0.277 0.000 0.306 59 V C -0.458 175.728 176.094 0.153 0.000 1.045 59 V CA -0.794 61.645 62.300 0.232 0.000 0.905 59 V CB 1.866 33.834 31.823 0.241 0.000 0.997 59 V HN 0.803 nan 8.190 nan 0.000 0.436 60 R N 3.518 124.077 120.500 0.099 0.000 2.631 60 R HA 0.317 4.824 4.340 0.277 0.000 0.289 60 R C -0.833 175.497 176.300 0.050 0.000 1.303 60 R CA -0.532 55.610 56.100 0.071 0.000 0.989 60 R CB 1.114 31.450 30.300 0.060 0.000 1.208 60 R HN 1.019 nan 8.270 nan 0.000 0.461 61 D N 2.161 122.589 120.400 0.046 0.000 2.697 61 D HA -0.240 4.567 4.640 0.277 0.000 0.238 61 D C 0.129 176.442 176.300 0.023 0.000 1.152 61 D CA 1.353 55.371 54.000 0.031 0.000 0.666 61 D CB -0.766 40.049 40.800 0.024 0.000 1.037 61 D HN 0.844 nan 8.370 nan 0.000 0.423 62 E N -1.369 118.845 120.200 0.024 0.000 3.680 62 E HA -0.327 4.189 4.350 0.277 0.000 0.309 62 E C -0.224 176.374 176.600 -0.003 0.000 0.793 62 E CA 2.006 58.408 56.400 0.003 0.000 1.083 62 E CB -0.925 28.773 29.700 -0.003 0.000 1.548 62 E HN 0.796 nan 8.360 nan 0.000 0.456 63 E N 0.252 120.460 120.200 0.013 0.000 2.081 63 E HA 0.375 4.891 4.350 0.277 0.000 0.281 63 E C -0.962 175.652 176.600 0.024 0.000 0.986 63 E CA -0.360 56.047 56.400 0.011 0.000 0.796 63 E CB 0.464 30.176 29.700 0.019 0.000 1.085 63 E HN 0.305 nan 8.360 nan 0.000 0.398 64 c N 3.945 122.544 118.600 -0.001 0.000 2.405 64 c HA 0.780 5.516 4.570 0.277 0.000 0.365 64 c C -0.153 173.961 174.090 0.040 0.000 1.233 64 c CA -0.535 55.803 56.329 0.014 0.000 2.230 64 c CB 0.162 42.608 42.510 -0.107 0.000 2.443 64 c HN 0.874 nan 8.230 nan 0.000 0.556 65 S N 1.093 116.849 115.700 0.093 0.000 2.588 65 S HA 0.597 5.233 4.470 0.277 0.000 0.275 65 S C -1.477 173.204 174.600 0.135 0.000 1.130 65 S CA -0.908 57.346 58.200 0.089 0.000 0.855 65 S CB 1.166 64.412 63.200 0.077 0.000 1.116 65 S HN 0.763 nan 8.310 nan 0.000 0.472 66 E N 0.350 120.616 120.200 0.111 0.000 2.248 66 E HA 0.673 5.190 4.350 0.277 0.000 0.272 66 E C -1.102 175.569 176.600 0.119 0.000 1.008 66 E CA -0.799 55.681 56.400 0.133 0.000 0.856 66 E CB 1.770 31.530 29.700 0.100 0.000 1.120 66 E HN 0.562 nan 8.360 nan 0.000 0.397 67 L N 0.519 121.827 121.223 0.141 0.000 2.482 67 L HA 0.491 4.998 4.340 0.277 0.000 0.263 67 L C -1.485 175.478 176.870 0.156 0.000 0.957 67 L CA -0.241 54.667 54.840 0.115 0.000 0.836 67 L CB 2.163 44.256 42.059 0.057 0.000 1.324 67 L HN 0.468 nan 8.230 nan 0.000 0.406 68 S N 4.791 120.561 115.700 0.116 0.000 2.548 68 S HA 0.813 5.449 4.470 0.277 0.000 0.286 68 S C -0.960 173.701 174.600 0.102 0.000 1.098 68 S CA -0.671 57.601 58.200 0.120 0.000 0.930 68 S CB 2.041 65.291 63.200 0.084 0.000 1.070 68 S HN 0.611 nan 8.310 nan 0.000 0.480 69 M N 2.026 121.695 119.600 0.115 0.000 2.501 69 M HA 0.520 5.166 4.480 0.277 0.000 0.293 69 M C -1.515 174.843 176.300 0.098 0.000 1.192 69 M CA -0.845 54.514 55.300 0.099 0.000 0.886 69 M CB 2.253 34.907 32.600 0.090 0.000 1.710 69 M HN 0.277 nan 8.290 nan 0.000 0.457 70 V N 1.750 121.725 119.914 0.102 0.000 2.384 70 V HA 0.734 5.020 4.120 0.277 0.000 0.287 70 V C -0.252 175.924 176.094 0.137 0.000 1.020 70 V CA -0.683 61.680 62.300 0.105 0.000 0.850 70 V CB 1.396 33.274 31.823 0.091 0.000 0.987 70 V HN 0.919 nan 8.190 nan 0.000 0.436 71 A N 3.868 126.784 122.820 0.160 0.000 2.292 71 A HA 0.731 5.218 4.320 0.277 0.000 0.319 71 A C -0.589 177.137 177.584 0.236 0.000 1.206 71 A CA -0.609 51.557 52.037 0.215 0.000 0.835 71 A CB 0.534 19.722 19.000 0.314 0.000 1.164 71 A HN 0.740 nan 8.150 nan 0.000 0.505 72 D N 1.741 122.264 120.400 0.205 0.000 2.181 72 D HA 0.271 5.077 4.640 0.277 0.000 0.248 72 D C -0.207 176.153 176.300 0.100 0.000 1.020 72 D CA -0.193 53.909 54.000 0.169 0.000 0.891 72 D CB 1.274 42.134 40.800 0.100 0.000 1.187 72 D HN 0.427 nan 8.370 nan 0.000 0.443 73 K N 0.609 120.989 120.400 -0.033 0.000 2.436 73 K HA 0.149 4.635 4.320 0.277 0.000 0.275 73 K C 0.792 177.261 176.600 -0.218 0.000 0.999 73 K CA 0.074 56.123 56.287 -0.397 0.000 0.980 73 K CB 0.592 32.905 32.500 -0.313 0.000 0.919 73 K HN 0.527 nan 8.250 nan 0.000 0.484 74 T N -1.072 113.327 114.554 -0.258 0.000 2.902 74 T HA 0.169 4.685 4.350 0.277 0.000 0.287 74 T C 0.908 175.538 174.700 -0.116 0.000 1.048 74 T CA -0.660 61.366 62.100 -0.123 0.000 0.941 74 T CB 0.703 69.520 68.868 -0.085 0.000 1.432 74 T HN 0.543 nan 8.240 nan 0.000 0.586 75 E N -0.143 120.017 120.200 -0.066 0.000 2.489 75 E HA 0.113 4.629 4.350 0.277 0.000 0.193 75 E C 0.032 176.598 176.600 -0.057 0.000 1.057 75 E CA 0.136 56.503 56.400 -0.055 0.000 0.866 75 E CB 0.190 29.872 29.700 -0.031 0.000 0.916 75 E HN 0.409 nan 8.360 nan 0.000 0.500 76 K N 1.073 121.432 120.400 -0.069 0.000 2.205 76 K HA 0.400 4.886 4.320 0.277 0.000 0.279 76 K C -0.335 176.214 176.600 -0.084 0.000 1.027 76 K CA -0.532 55.719 56.287 -0.061 0.000 0.932 76 K CB 1.480 33.951 32.500 -0.049 0.000 1.032 76 K HN -0.060 nan 8.250 nan 0.000 0.466 77 A N 1.890 124.678 122.820 -0.054 0.000 2.545 77 A HA 0.299 4.786 4.320 0.277 0.000 0.253 77 A C 1.244 178.798 177.584 -0.049 0.000 1.074 77 A CA 0.848 52.861 52.037 -0.040 0.000 0.760 77 A CB -0.916 18.078 19.000 -0.009 0.000 1.005 77 A HN 0.980 nan 8.150 nan 0.000 0.506 78 G N 1.397 110.169 108.800 -0.046 0.000 2.155 78 G HA2 -0.243 3.883 3.960 0.277 0.000 0.257 78 G HA3 -0.243 3.883 3.960 0.277 0.000 0.257 78 G C 0.072 174.932 174.900 -0.068 0.000 0.983 78 G CA 0.684 45.780 45.100 -0.006 0.000 0.676 78 G HN 1.151 nan 8.290 nan 0.000 0.528 79 E N -0.564 119.501 120.200 -0.225 0.000 2.195 79 E HA 0.719 5.235 4.350 0.277 0.000 0.271 79 E C -0.877 175.392 176.600 -0.553 0.000 0.923 79 E CA -1.032 55.215 56.400 -0.253 0.000 0.790 79 E CB 1.078 30.683 29.700 -0.159 0.000 1.155 79 E HN 0.212 nan 8.360 nan 0.000 0.402 80 Y N 0.543 120.514 120.300 -0.549 0.000 2.576 80 Y HA 0.372 5.082 4.550 0.267 0.000 0.346 80 Y C -0.030 175.515 175.900 -0.591 0.000 1.018 80 Y CA -0.614 57.115 58.100 -0.618 0.000 1.050 80 Y CB 2.348 40.216 38.460 -0.985 0.000 1.280 80 Y HN 0.566 nan 8.280 nan 0.000 0.474 81 S N 0.751 116.367 115.700 -0.140 0.000 2.599 81 S HA 0.902 5.538 4.470 0.277 0.000 0.294 81 S C -1.514 173.120 174.600 0.055 0.000 1.094 81 S CA -0.757 57.380 58.200 -0.105 0.000 0.931 81 S CB 1.957 65.164 63.200 0.013 0.000 1.093 81 S HN 0.823 nan 8.310 nan 0.000 0.488 82 V N 0.985 120.927 119.914 0.046 0.000 2.950 82 V HA 0.546 4.832 4.120 0.277 0.000 0.295 82 V C -1.122 175.068 176.094 0.160 0.000 1.297 82 V CA -0.290 62.103 62.300 0.155 0.000 0.962 82 V CB 2.147 34.101 31.823 0.218 0.000 1.081 82 V HN 1.134 nan 8.190 nan 0.000 0.432 83 T N 6.735 121.418 114.554 0.214 0.000 2.749 83 T HA 0.580 5.097 4.350 0.277 0.000 0.295 83 T C -1.267 173.580 174.700 0.246 0.000 0.936 83 T CA 0.264 62.506 62.100 0.236 0.000 1.060 83 T CB 0.208 69.202 68.868 0.209 0.000 0.904 83 T HN 0.827 nan 8.240 nan 0.000 0.500 84 Y N 3.185 123.527 120.300 0.069 0.000 2.252 84 Y HA 0.288 4.983 4.550 0.242 0.000 0.318 84 Y C -0.398 175.520 175.900 0.030 0.000 1.220 84 Y CA -1.112 56.981 58.100 -0.011 0.000 1.207 84 Y CB 0.744 39.134 38.460 -0.116 0.000 1.244 84 Y HN 0.684 nan 8.280 nan 0.000 0.404 85 D N 3.957 124.114 120.400 -0.404 0.000 2.697 85 D HA 0.046 4.852 4.640 0.277 0.000 0.235 85 D C 0.326 176.671 176.300 0.076 0.000 1.167 85 D CA 2.855 56.713 54.000 -0.237 0.000 0.656 85 D CB -0.944 39.607 40.800 -0.415 0.000 1.025 85 D HN 1.633 nan 8.370 nan 0.000 0.419 86 G N -0.730 108.126 108.800 0.093 0.000 2.396 86 G HA2 0.119 4.246 3.960 0.277 0.000 0.254 86 G HA3 0.119 4.246 3.960 0.277 0.000 0.254 86 G C -1.011 174.029 174.900 0.233 0.000 1.248 86 G CA -0.440 44.757 45.100 0.161 0.000 1.033 86 G HN 0.701 nan 8.290 nan 0.000 0.502 87 F N 2.526 122.518 119.950 0.070 0.000 2.444 87 F HA 0.715 5.307 4.527 0.109 0.000 0.342 87 F C -0.188 175.651 175.800 0.064 0.000 1.121 87 F CA -1.253 56.788 58.000 0.069 0.000 0.997 87 F CB 1.233 40.257 39.000 0.040 0.000 1.130 87 F HN 0.505 nan 8.300 nan 0.000 0.454 88 N N 3.434 121.797 118.700 -0.563 0.000 2.314 88 N HA 0.435 5.342 4.740 0.277 0.000 0.304 88 N C -1.236 173.908 175.510 -0.610 0.000 1.073 88 N CA -0.490 52.305 53.050 -0.425 0.000 0.822 88 N CB 2.224 40.696 38.487 -0.025 0.000 1.280 88 N HN 0.641 nan 8.380 nan 0.000 0.489 89 T N -1.242 113.084 114.554 -0.379 0.000 2.876 89 T HA 0.771 5.287 4.350 0.277 0.000 0.289 89 T C -0.541 174.154 174.700 -0.009 0.000 1.014 89 T CA -0.780 61.171 62.100 -0.248 0.000 0.986 89 T CB 0.811 69.557 68.868 -0.203 0.000 1.021 89 T HN 0.428 nan 8.240 nan 0.000 0.458 90 F N -0.631 119.301 119.950 -0.029 0.000 2.626 90 F HA 0.881 5.557 4.527 0.250 0.000 0.311 90 F C -0.348 175.505 175.800 0.088 0.000 1.088 90 F CA -1.035 56.972 58.000 0.011 0.000 0.949 90 F CB 1.523 40.517 39.000 -0.010 0.000 1.322 90 F HN 0.865 nan 8.300 nan 0.000 0.461 91 T N -0.902 113.836 114.554 0.307 0.000 2.831 91 T HA 0.771 5.288 4.350 0.277 0.000 0.287 91 T C -1.052 173.772 174.700 0.207 0.000 1.070 91 T CA -0.824 61.391 62.100 0.192 0.000 1.010 91 T CB 2.064 70.987 68.868 0.092 0.000 1.264 91 T HN 0.682 nan 8.240 nan 0.000 0.532 92 I N 2.057 122.652 120.570 0.042 0.000 2.595 92 I HA 0.320 4.657 4.170 0.277 0.000 0.275 92 I C -2.025 174.017 176.117 -0.125 0.000 1.092 92 I CA -2.369 58.911 61.300 -0.035 0.000 1.145 92 I CB 2.148 40.097 38.000 -0.085 0.000 1.276 92 I HN 0.442 nan 8.210 nan 0.000 0.497 93 P HA -0.120 nan 4.420 nan 0.000 0.216 93 P C 0.214 177.492 177.300 -0.035 0.000 1.150 93 P CA 1.234 64.312 63.100 -0.036 0.000 0.837 93 P CB 0.221 31.928 31.700 0.013 0.000 0.786 94 K N -1.581 118.821 120.400 0.004 0.000 2.525 94 K HA 0.610 5.096 4.320 0.277 0.000 0.254 94 K C -1.439 175.131 176.600 -0.050 0.000 0.934 94 K CA -0.575 55.732 56.287 0.033 0.000 0.802 94 K CB 1.482 34.104 32.500 0.203 0.000 1.295 94 K HN -0.198 nan 8.250 nan 0.000 0.433 95 T N 1.202 115.586 114.554 -0.284 0.000 2.885 95 T HA 0.337 4.853 4.350 0.277 0.000 0.322 95 T C -1.153 173.040 174.700 -0.844 0.000 1.387 95 T CA -0.458 61.246 62.100 -0.659 0.000 1.041 95 T CB 0.808 69.414 68.868 -0.437 0.000 1.287 95 T HN 0.645 nan 8.240 nan 0.000 0.491 96 D N 1.705 121.482 120.400 -1.037 0.000 2.431 96 D HA 0.129 4.936 4.640 0.277 0.000 0.213 96 D C 0.727 176.894 176.300 -0.222 0.000 1.130 96 D CA -0.070 53.607 54.000 -0.538 0.000 0.834 96 D CB -0.299 40.343 40.800 -0.264 0.000 0.985 96 D HN 0.649 nan 8.370 nan 0.000 0.504 97 Y N 0.590 120.880 120.300 -0.017 0.000 2.802 97 Y HA -0.386 4.330 4.550 0.276 0.000 0.485 97 Y C 1.166 177.119 175.900 0.088 0.000 1.190 97 Y CA 1.768 59.942 58.100 0.122 0.000 2.757 97 Y CB -1.844 36.654 38.460 0.063 0.000 0.919 97 Y HN 0.295 nan 8.280 nan 0.000 0.540 98 D N -0.809 119.695 120.400 0.174 0.000 2.339 98 D HA 0.204 5.011 4.640 0.277 0.000 0.217 98 D C 1.085 177.403 176.300 0.030 0.000 1.050 98 D CA 1.050 55.084 54.000 0.056 0.000 0.856 98 D CB -0.057 40.775 40.800 0.054 0.000 0.922 98 D HN 0.666 nan 8.370 nan 0.000 0.518 99 N N -1.545 117.220 118.700 0.108 0.000 2.765 99 N HA 0.204 5.110 4.740 0.277 0.000 0.256 99 N C -0.701 175.052 175.510 0.405 0.000 0.985 99 N CA -0.362 52.810 53.050 0.204 0.000 0.980 99 N CB 1.008 39.659 38.487 0.273 0.000 1.701 99 N HN 0.136 nan 8.380 nan 0.000 0.683 100 F N 0.368 120.503 119.950 0.308 0.000 2.603 100 F HA 0.740 5.433 4.527 0.276 0.000 0.317 100 F C -1.456 174.503 175.800 0.266 0.000 1.066 100 F CA -1.164 57.035 58.000 0.332 0.000 0.941 100 F CB 1.382 40.472 39.000 0.150 0.000 1.291 100 F HN -0.206 nan 8.300 nan 0.000 0.472 101 L N 3.245 124.592 121.223 0.206 0.000 2.464 101 L HA 0.604 5.111 4.340 0.277 0.000 0.266 101 L C -1.728 175.223 176.870 0.136 0.000 0.965 101 L CA -0.722 54.048 54.840 -0.117 0.000 0.833 101 L CB 2.069 43.671 42.059 -0.761 0.000 1.296 101 L HN 0.844 nan 8.230 nan 0.000 0.405 102 M N 4.816 124.518 119.600 0.170 0.000 2.227 102 M HA 0.689 5.336 4.480 0.277 0.000 0.335 102 M C -0.426 175.981 176.300 0.177 0.000 1.053 102 M CA -0.434 55.011 55.300 0.240 0.000 0.973 102 M CB 1.891 34.697 32.600 0.344 0.000 1.623 102 M HN 0.668 nan 8.290 nan 0.000 0.434 103 A N 2.048 125.004 122.820 0.227 0.000 2.356 103 A HA 0.697 5.184 4.320 0.277 0.000 0.323 103 A C -1.475 176.227 177.584 0.196 0.000 1.119 103 A CA -0.557 51.583 52.037 0.172 0.000 0.790 103 A CB 1.153 20.206 19.000 0.088 0.000 1.273 103 A HN 0.908 nan 8.150 nan 0.000 0.452 104 H N 2.072 121.179 119.070 0.062 0.000 2.823 104 H HA 0.603 5.331 4.556 0.285 0.000 0.332 104 H C -2.138 173.223 175.328 0.055 0.000 0.980 104 H CA -0.332 55.712 56.048 -0.005 0.000 1.286 104 H CB 1.270 30.979 29.762 -0.089 0.000 1.541 104 H HN 0.668 nan 8.280 nan 0.000 0.521 105 L N 6.492 127.496 121.223 -0.365 0.000 2.362 105 L HA 0.579 5.085 4.340 0.277 0.000 0.271 105 L C -1.376 175.229 176.870 -0.441 0.000 1.002 105 L CA -0.764 53.936 54.840 -0.234 0.000 0.818 105 L CB 1.693 43.690 42.059 -0.102 0.000 1.298 105 L HN 0.586 nan 8.230 nan 0.000 0.420 106 I N 4.565 124.940 120.570 -0.325 0.000 2.436 106 I HA 0.375 4.712 4.170 0.277 0.000 0.289 106 I C -0.675 175.202 176.117 -0.401 0.000 1.010 106 I CA -0.485 60.597 61.300 -0.364 0.000 1.098 106 I CB 1.732 39.620 38.000 -0.187 0.000 1.266 106 I HN 0.616 nan 8.210 nan 0.000 0.434 107 N N 6.024 124.337 118.700 -0.645 0.000 2.405 107 N HA 0.385 5.292 4.740 0.277 0.000 0.299 107 N C -1.229 174.103 175.510 -0.296 0.000 1.075 107 N CA -0.377 52.340 53.050 -0.555 0.000 0.884 107 N CB 1.857 39.696 38.487 -1.079 0.000 1.194 107 N HN 0.615 nan 8.380 nan 0.000 0.491 108 E N 1.796 121.960 120.200 -0.060 0.000 2.218 108 E HA 0.336 4.852 4.350 0.277 0.000 0.263 108 E C -1.277 175.384 176.600 0.102 0.000 0.879 108 E CA -0.761 55.669 56.400 0.050 0.000 0.762 108 E CB 1.805 31.588 29.700 0.139 0.000 1.166 108 E HN 0.586 nan 8.360 nan 0.000 0.415 109 K N 1.180 121.635 120.400 0.092 0.000 2.557 109 K HA 0.326 4.812 4.320 0.277 0.000 0.257 109 K C -1.204 175.441 176.600 0.075 0.000 0.933 109 K CA -0.850 55.494 56.287 0.096 0.000 0.820 109 K CB 1.234 33.804 32.500 0.116 0.000 1.330 109 K HN 0.179 nan 8.250 nan 0.000 0.432 110 D N 2.192 122.626 120.400 0.057 0.000 2.686 110 D HA -0.176 4.631 4.640 0.277 0.000 0.235 110 D C 0.919 177.242 176.300 0.039 0.000 1.160 110 D CA 2.373 56.399 54.000 0.042 0.000 0.645 110 D CB -1.226 39.598 40.800 0.040 0.000 1.039 110 D HN 1.266 nan 8.370 nan 0.000 0.423 111 G N -0.565 108.258 108.800 0.038 0.000 2.162 111 G HA2 -0.335 3.791 3.960 0.277 0.000 0.260 111 G HA3 -0.335 3.791 3.960 0.277 0.000 0.260 111 G C 0.114 175.036 174.900 0.038 0.000 0.976 111 G CA 0.727 45.847 45.100 0.033 0.000 0.655 111 G HN 0.530 nan 8.290 nan 0.000 0.533 112 E N -0.531 119.699 120.200 0.051 0.000 2.336 112 E HA 0.683 5.200 4.350 0.277 0.000 0.267 112 E C -0.757 175.884 176.600 0.069 0.000 0.906 112 E CA -0.617 55.819 56.400 0.060 0.000 0.781 112 E CB 1.995 31.736 29.700 0.069 0.000 1.261 112 E HN 0.092 nan 8.360 nan 0.000 0.436 113 T N 1.410 116.004 114.554 0.066 0.000 2.900 113 T HA 0.635 5.151 4.350 0.277 0.000 0.295 113 T C -1.253 173.503 174.700 0.094 0.000 1.044 113 T CA -0.720 61.396 62.100 0.028 0.000 0.995 113 T CB 0.642 69.511 68.868 0.001 0.000 1.072 113 T HN 0.440 nan 8.240 nan 0.000 0.473 114 F N -0.051 119.847 119.950 -0.086 0.000 2.645 114 F HA 0.763 5.464 4.527 0.290 0.000 0.310 114 F C -1.252 174.458 175.800 -0.150 0.000 1.102 114 F CA -1.288 56.643 58.000 -0.115 0.000 0.952 114 F CB 1.378 40.286 39.000 -0.153 0.000 1.326 114 F HN 0.407 nan 8.300 nan 0.000 0.456 115 Q N 2.703 122.528 119.800 0.043 0.000 2.306 115 Q HA 0.727 5.233 4.340 0.277 0.000 0.265 115 Q C -1.560 174.442 176.000 0.004 0.000 1.022 115 Q CA -1.052 54.673 55.803 -0.131 0.000 0.853 115 Q CB 3.114 31.820 28.738 -0.054 0.000 1.327 115 Q HN 0.842 nan 8.270 nan 0.000 0.449 116 L N 2.158 123.290 121.223 -0.152 0.000 2.408 116 L HA 0.648 5.155 4.340 0.277 0.000 0.268 116 L C -1.622 175.210 176.870 -0.062 0.000 0.986 116 L CA -0.560 54.267 54.840 -0.022 0.000 0.820 116 L CB 1.782 43.856 42.059 0.024 0.000 1.303 116 L HN 0.693 nan 8.230 nan 0.000 0.411 117 M N 3.543 123.168 119.600 0.042 0.000 2.530 117 M HA 0.646 5.292 4.480 0.277 0.000 0.307 117 M C -0.291 176.182 176.300 0.288 0.000 1.161 117 M CA -0.629 54.755 55.300 0.140 0.000 0.903 117 M CB 2.189 34.820 32.600 0.050 0.000 1.711 117 M HN 0.693 nan 8.290 nan 0.000 0.451 118 G N 1.773 110.730 108.800 0.263 0.000 2.571 118 G HA2 0.719 4.845 3.960 0.277 0.000 0.304 118 G HA3 0.719 4.845 3.960 0.277 0.000 0.304 118 G C -2.375 172.235 174.900 -0.484 0.000 1.314 118 G CA -0.490 44.530 45.100 -0.133 0.000 0.975 118 G HN 0.555 nan 8.290 nan 0.000 0.485 119 L N 1.476 122.032 121.223 -1.112 0.000 2.325 119 L HA 0.761 5.267 4.340 0.277 0.000 0.281 119 L C -1.586 174.779 176.870 -0.842 0.000 1.004 119 L CA -1.264 53.005 54.840 -0.951 0.000 0.823 119 L CB 0.824 42.102 42.059 -1.302 0.000 1.236 119 L HN 0.504 nan 8.230 nan 0.000 0.415 120 Y N 2.982 123.218 120.300 -0.105 0.000 2.468 120 Y HA 0.822 5.537 4.550 0.275 0.000 0.342 120 Y C 0.709 176.803 175.900 0.324 0.000 1.021 120 Y CA -0.614 57.514 58.100 0.048 0.000 1.079 120 Y CB 2.346 40.724 38.460 -0.136 0.000 1.226 120 Y HN 0.710 nan 8.280 nan 0.000 0.460 121 G N 1.326 110.482 108.800 0.594 0.000 2.519 121 G HA2 0.394 4.520 3.960 0.277 0.000 0.307 121 G HA3 0.394 4.520 3.960 0.277 0.000 0.307 121 G C 0.050 175.245 174.900 0.492 0.000 1.266 121 G CA -0.814 44.612 45.100 0.544 0.000 0.970 121 G HN 0.497 nan 8.290 nan 0.000 0.481 122 R N 0.076 120.657 120.500 0.136 0.000 2.115 122 R HA 0.040 4.546 4.340 0.277 0.000 0.230 122 R C 0.720 177.089 176.300 0.115 0.000 1.111 122 R CA 0.802 56.813 56.100 -0.148 0.000 0.976 122 R CB -0.017 30.108 30.300 -0.292 0.000 0.870 122 R HN 0.692 nan 8.270 nan 0.000 0.445 123 E N -0.203 120.049 120.200 0.086 0.000 2.232 123 E HA 0.174 4.691 4.350 0.277 0.000 0.265 123 E C -1.952 174.503 176.600 -0.242 0.000 1.001 123 E CA -2.074 54.288 56.400 -0.063 0.000 0.870 123 E CB 0.834 30.509 29.700 -0.041 0.000 1.175 123 E HN -0.180 nan 8.360 nan 0.000 0.407 124 P HA -0.061 nan 4.420 nan 0.000 0.228 124 P C -0.480 176.742 177.300 -0.131 0.000 1.151 124 P CA 1.256 64.101 63.100 -0.424 0.000 0.770 124 P CB 0.292 31.795 31.700 -0.329 0.000 0.786 125 D N -2.060 118.296 120.400 -0.074 0.000 2.583 125 D HA 0.471 5.277 4.640 0.277 0.000 0.248 125 D C -1.253 175.048 176.300 0.002 0.000 1.209 125 D CA -0.559 53.427 54.000 -0.024 0.000 0.848 125 D CB 1.259 42.043 40.800 -0.026 0.000 1.431 125 D HN -0.243 nan 8.370 nan 0.000 0.436 126 L N 0.556 121.781 121.223 0.003 0.000 2.309 126 L HA 0.483 4.989 4.340 0.277 0.000 0.261 126 L C 0.305 177.172 176.870 -0.006 0.000 1.021 126 L CA -0.997 53.851 54.840 0.012 0.000 0.823 126 L CB 2.007 44.071 42.059 0.009 0.000 1.366 126 L HN 0.512 nan 8.230 nan 0.000 0.423 127 S N -0.619 115.077 115.700 -0.006 0.000 2.568 127 S HA -0.004 4.633 4.470 0.277 0.000 0.282 127 S C 1.198 175.784 174.600 -0.023 0.000 1.338 127 S CA -0.015 58.177 58.200 -0.012 0.000 1.045 127 S CB 1.237 64.432 63.200 -0.010 0.000 0.873 127 S HN 0.763 nan 8.310 nan 0.000 0.516 128 S N 1.279 116.970 115.700 -0.016 0.000 2.419 128 S HA -0.192 4.444 4.470 0.277 0.000 0.235 128 S C 1.093 175.680 174.600 -0.020 0.000 1.019 128 S CA 1.298 59.490 58.200 -0.014 0.000 0.982 128 S CB -0.762 62.434 63.200 -0.007 0.000 0.789 128 S HN 0.824 nan 8.310 nan 0.000 0.490 129 D N 1.798 122.182 120.400 -0.027 0.000 2.117 129 D HA -0.016 4.790 4.640 0.277 0.000 0.198 129 D C 2.018 178.279 176.300 -0.065 0.000 0.982 129 D CA 1.367 55.345 54.000 -0.036 0.000 0.828 129 D CB -0.273 40.508 40.800 -0.031 0.000 0.967 129 D HN 0.467 nan 8.370 nan 0.000 0.464 130 I N 1.156 121.666 120.570 -0.100 0.000 2.315 130 I HA -0.222 4.114 4.170 0.277 0.000 0.248 130 I C 2.397 178.448 176.117 -0.109 0.000 1.117 130 I CA 1.016 62.202 61.300 -0.190 0.000 1.404 130 I CB -0.094 37.750 38.000 -0.261 0.000 1.071 130 I HN -0.102 nan 8.210 nan 0.000 0.419 131 K N 0.396 120.764 120.400 -0.054 0.000 2.063 131 K HA -0.257 4.230 4.320 0.277 0.000 0.208 131 K C 2.048 178.688 176.600 0.066 0.000 1.048 131 K CA 1.635 57.926 56.287 0.007 0.000 0.928 131 K CB -0.148 32.351 32.500 -0.001 0.000 0.713 131 K HN 0.143 nan 8.250 nan 0.000 0.442 132 E N 1.412 121.624 120.200 0.020 0.000 2.106 132 E HA -0.175 4.342 4.350 0.277 0.000 0.192 132 E C 1.949 178.558 176.600 0.016 0.000 0.984 132 E CA 1.195 57.606 56.400 0.019 0.000 0.806 132 E CB -0.021 29.679 29.700 -0.001 0.000 0.750 132 E HN 0.136 nan 8.360 nan 0.000 0.458 133 R N -0.802 119.696 120.500 -0.004 0.000 2.091 133 R HA -0.172 4.334 4.340 0.277 0.000 0.238 133 R C 2.199 178.519 176.300 0.035 0.000 1.136 133 R CA 1.555 57.647 56.100 -0.013 0.000 0.959 133 R CB -0.579 29.675 30.300 -0.076 0.000 0.856 133 R HN 0.328 nan 8.270 nan 0.000 0.437 134 F N 1.189 121.087 119.950 -0.088 0.000 2.134 134 F HA -0.100 4.591 4.527 0.273 0.000 0.299 134 F C 2.173 177.955 175.800 -0.031 0.000 1.097 134 F CA 1.474 59.439 58.000 -0.058 0.000 1.264 134 F CB -0.570 38.388 39.000 -0.070 0.000 1.001 134 F HN 0.123 nan 8.300 nan 0.000 0.479 135 A N 0.018 122.830 122.820 -0.013 0.000 1.940 135 A HA -0.217 4.270 4.320 0.277 0.000 0.219 135 A C 2.153 179.660 177.584 -0.130 0.000 1.176 135 A CA 1.659 53.634 52.037 -0.104 0.000 0.631 135 A CB -0.720 18.276 19.000 -0.005 0.000 0.814 135 A HN 0.500 nan 8.150 nan 0.000 0.446 136 Q N -0.889 118.863 119.800 -0.079 0.000 2.084 136 Q HA -0.165 4.341 4.340 0.277 0.000 0.202 136 Q C 2.151 178.107 176.000 -0.074 0.000 0.978 136 Q CA 1.563 57.329 55.803 -0.061 0.000 0.844 136 Q CB -0.643 28.075 28.738 -0.033 0.000 0.898 136 Q HN 0.650 nan 8.270 nan 0.000 0.426 137 L N 0.190 121.351 121.223 -0.103 0.000 2.046 137 L HA -0.149 4.357 4.340 0.277 0.000 0.208 137 L C 2.339 179.160 176.870 -0.082 0.000 1.077 137 L CA 1.513 56.311 54.840 -0.070 0.000 0.747 137 L CB -0.529 41.481 42.059 -0.081 0.000 0.896 137 L HN 0.159 nan 8.230 nan 0.000 0.432 138 C N -0.194 118.931 119.300 -0.292 0.000 2.413 138 C HA -0.192 4.434 4.460 0.277 0.000 0.276 138 C C 2.706 177.656 174.990 -0.065 0.000 1.248 138 C CA 1.223 60.093 59.018 -0.246 0.000 1.742 138 C CB -0.957 26.555 27.740 -0.380 0.000 2.017 138 C HN 0.684 nan 8.230 nan 0.000 0.481 139 E N 0.794 120.951 120.200 -0.073 0.000 2.118 139 E HA -0.285 4.232 4.350 0.277 0.000 0.195 139 E C 1.991 178.577 176.600 -0.022 0.000 0.992 139 E CA 1.435 57.812 56.400 -0.038 0.000 0.804 139 E CB -0.211 29.464 29.700 -0.042 0.000 0.741 139 E HN 0.677 nan 8.360 nan 0.000 0.458 140 E N -0.711 119.478 120.200 -0.018 0.000 2.204 140 E HA -0.173 4.343 4.350 0.277 0.000 0.195 140 E C 1.355 177.865 176.600 -0.151 0.000 0.990 140 E CA 0.890 57.246 56.400 -0.072 0.000 0.821 140 E CB 0.079 29.737 29.700 -0.069 0.000 0.750 140 E HN 0.414 nan 8.360 nan 0.000 0.477 141 H N -1.793 117.240 119.070 -0.061 0.000 2.529 141 H HA 0.173 4.896 4.556 0.278 0.000 0.277 141 H C 0.960 176.280 175.328 -0.014 0.000 1.004 141 H CA 0.589 56.619 56.048 -0.030 0.000 1.167 141 H CB 1.162 30.923 29.762 -0.002 0.000 1.445 141 H HN 0.349 nan 8.280 nan 0.000 0.554 142 G N 1.669 110.498 108.800 0.048 0.000 2.143 142 G HA2 -0.257 3.869 3.960 0.277 0.000 0.249 142 G HA3 -0.257 3.869 3.960 0.277 0.000 0.249 142 G C 0.190 175.104 174.900 0.024 0.000 0.981 142 G CA -0.017 45.097 45.100 0.024 0.000 0.665 142 G HN 0.327 nan 8.290 nan 0.000 0.528 143 I N 2.391 122.974 120.570 0.022 0.000 2.304 143 I HA 0.328 4.664 4.170 0.277 0.000 0.291 143 I C 0.710 176.813 176.117 -0.023 0.000 1.018 143 I CA -1.265 60.033 61.300 -0.003 0.000 1.260 143 I CB 0.769 38.756 38.000 -0.021 0.000 1.390 143 I HN -0.030 nan 8.210 nan 0.000 0.475 144 L N 5.722 126.935 121.223 -0.016 0.000 2.466 144 L HA 0.388 4.894 4.340 0.277 0.000 0.257 144 L C 1.381 178.241 176.870 -0.017 0.000 1.189 144 L CA -0.381 54.449 54.840 -0.018 0.000 0.813 144 L CB -0.452 41.600 42.059 -0.012 0.000 1.118 144 L HN 0.527 nan 8.230 nan 0.000 0.471 145 R N -0.157 120.335 120.500 -0.014 0.000 2.152 145 R HA -0.086 4.420 4.340 0.277 0.000 0.232 145 R C 1.457 177.758 176.300 0.002 0.000 1.117 145 R CA 1.271 57.368 56.100 -0.005 0.000 0.981 145 R CB -0.056 30.243 30.300 -0.002 0.000 0.870 145 R HN 0.732 nan 8.270 nan 0.000 0.451 146 E N 0.049 120.247 120.200 -0.002 0.000 2.418 146 E HA -0.093 4.424 4.350 0.277 0.000 0.197 146 E C 0.684 177.283 176.600 -0.002 0.000 1.026 146 E CA 0.579 56.979 56.400 -0.001 0.000 0.862 146 E CB 0.002 29.700 29.700 -0.004 0.000 0.799 146 E HN 0.433 nan 8.360 nan 0.000 0.518 147 N N 0.333 119.031 118.700 -0.003 0.000 2.214 147 N HA 0.163 5.069 4.740 0.277 0.000 0.214 147 N C -0.419 175.096 175.510 0.009 0.000 1.132 147 N CA -0.114 52.933 53.050 -0.005 0.000 0.856 147 N CB 0.740 39.219 38.487 -0.013 0.000 1.020 147 N HN 0.006 nan 8.380 nan 0.000 0.509 148 I N 2.023 122.606 120.570 0.023 0.000 2.339 148 I HA 0.342 4.678 4.170 0.277 0.000 0.290 148 I C -0.538 175.609 176.117 0.050 0.000 0.994 148 I CA -0.453 60.883 61.300 0.060 0.000 1.191 148 I CB 1.503 39.548 38.000 0.076 0.000 1.343 148 I HN -0.161 nan 8.210 nan 0.000 0.458 149 I N 5.287 125.885 120.570 0.047 0.000 2.382 149 I HA 0.204 4.541 4.170 0.277 0.000 0.286 149 I C -0.282 175.845 176.117 0.017 0.000 1.002 149 I CA -0.593 60.723 61.300 0.026 0.000 1.135 149 I CB 1.532 39.539 38.000 0.013 0.000 1.288 149 I HN 0.488 nan 8.210 nan 0.000 0.448 150 D N 6.831 127.243 120.400 0.020 0.000 2.339 150 D HA 0.115 4.922 4.640 0.277 0.000 0.256 150 D C 0.135 176.454 176.300 0.031 0.000 1.214 150 D CA -0.095 53.910 54.000 0.010 0.000 0.877 150 D CB 1.434 42.242 40.800 0.013 0.000 1.111 150 D HN 0.280 nan 8.370 nan 0.000 0.478 151 L N 3.465 124.712 121.223 0.040 0.000 2.769 151 L HA 0.033 4.539 4.340 0.277 0.000 0.240 151 L C 2.272 179.236 176.870 0.156 0.000 1.163 151 L CA 0.273 55.191 54.840 0.131 0.000 0.962 151 L CB -0.643 41.517 42.059 0.169 0.000 1.258 151 L HN 0.423 nan 8.230 nan 0.000 0.513 152 S N -1.023 114.724 115.700 0.078 0.000 2.383 152 S HA -0.214 4.422 4.470 0.277 0.000 0.229 152 S C 1.664 176.296 174.600 0.053 0.000 1.030 152 S CA 1.536 59.773 58.200 0.062 0.000 1.002 152 S CB -1.080 62.132 63.200 0.020 0.000 0.829 152 S HN 0.538 nan 8.310 nan 0.000 0.467 153 N N 0.465 119.193 118.700 0.047 0.000 2.434 153 N HA 0.637 5.544 4.740 0.277 0.000 0.196 153 N C 1.213 176.742 175.510 0.031 0.000 1.183 153 N CA 0.616 53.683 53.050 0.028 0.000 0.849 153 N CB -0.398 38.102 38.487 0.021 0.000 0.992 153 N HN 0.824 nan 8.380 nan 0.000 0.460 154 A N 0.150 123.006 122.820 0.061 0.000 2.498 154 A HA 0.143 4.630 4.320 0.277 0.000 0.238 154 A C 0.873 178.390 177.584 -0.113 0.000 1.225 154 A CA 0.187 52.241 52.037 0.029 0.000 0.978 154 A CB -0.521 18.566 19.000 0.146 0.000 1.142 154 A HN 0.667 nan 8.150 nan 0.000 0.552 155 N N 1.021 119.727 118.700 0.010 0.000 2.878 155 N HA 0.043 4.949 4.740 0.277 0.000 0.282 155 N C 0.854 176.356 175.510 -0.014 0.000 1.284 155 N CA -0.255 52.790 53.050 -0.010 0.000 1.053 155 N CB 0.068 38.722 38.487 0.278 0.000 1.382 155 N HN 0.620 nan 8.380 nan 0.000 0.529 156 R N -0.025 120.402 120.500 -0.121 0.000 1.121 156 R HA 0.159 4.665 4.340 0.277 0.000 0.083 156 R C 1.197 177.430 176.300 -0.113 0.000 1.153 156 R CA 0.089 56.139 56.100 -0.082 0.000 2.054 156 R CB -1.262 28.976 30.300 -0.104 0.000 0.854 156 R HN 0.355 nan 8.270 nan 0.000 0.703 157 c N 0.000 118.465 118.600 -0.226 0.000 2.653 157 c HA 0.000 4.736 4.570 0.277 0.000 0.325 157 c CA 0.000 56.117 56.329 -0.353 0.000 1.963 157 c CB 0.000 42.257 42.510 -0.422 0.000 2.134 157 c HN 0.000 nan 8.230 nan 0.000 0.568