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 3ncf_1_A DATA FIRST_RESID 14 DATA SEQUENCE MLRDLFDRAV VLSHYIANLS SEMFSEFDKR YTHGRGFITK AINScHTSSL DATA SEQUENCE ATPEDKEQAQ QMNQKDFLSL IVSILRSWNE PLYHLVTEVR GMQEAPEAIL DATA SEQUENCE SKAVEIEEQT KRLLERMELI VSQVHPETKE NEIYPVWSGL PSLQMADEES DATA SEQUENCE RLSAYYNLLH cLRRDSHKID NYLKLLKcRI IHNNNc 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.307 176.300 0.012 0.000 1.140 14 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 14 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 15 L N 1.742 122.983 121.223 0.031 0.000 2.051 15 L HA -0.262 4.078 4.340 -0.001 0.000 0.214 15 L C 1.901 178.863 176.870 0.154 0.000 1.076 15 L CA 1.990 56.889 54.840 0.097 0.000 0.758 15 L CB -0.310 41.823 42.059 0.124 0.000 0.890 15 L HN 0.694 nan 8.230 nan 0.000 0.433 16 R N -0.465 120.089 120.500 0.090 0.000 2.092 16 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 16 R C 1.901 178.258 176.300 0.096 0.000 1.119 16 R CA 1.401 57.558 56.100 0.094 0.000 0.970 16 R CB -0.225 30.096 30.300 0.035 0.000 0.864 16 R HN 0.327 nan 8.270 nan 0.000 0.440 17 D N 0.441 120.873 120.400 0.054 0.000 2.183 17 D HA -0.081 4.559 4.640 -0.001 0.000 0.203 17 D C 1.851 178.166 176.300 0.026 0.000 0.969 17 D CA 0.706 54.726 54.000 0.033 0.000 0.842 17 D CB 0.019 40.825 40.800 0.011 0.000 0.957 17 D HN 0.136 nan 8.370 nan 0.000 0.484 18 L N -0.470 120.760 121.223 0.013 0.000 1.994 18 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 18 L C 2.230 179.061 176.870 -0.064 0.000 1.071 18 L CA 1.019 55.824 54.840 -0.058 0.000 0.745 18 L CB -0.229 41.756 42.059 -0.124 0.000 0.892 18 L HN -0.021 nan 8.230 nan 0.000 0.431 19 F N 0.511 120.453 119.950 -0.014 0.000 2.171 19 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 19 F C 2.233 178.028 175.800 -0.008 0.000 1.090 19 F CA 1.528 59.522 58.000 -0.010 0.000 1.293 19 F CB -0.435 38.562 39.000 -0.005 0.000 1.013 19 F HN 0.170 nan 8.300 nan 0.000 0.486 20 D N -0.335 120.174 120.400 0.181 0.000 2.123 20 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 20 D C 2.343 178.671 176.300 0.046 0.000 0.992 20 D CA 1.249 55.305 54.000 0.093 0.000 0.833 20 D CB -0.281 40.554 40.800 0.059 0.000 0.954 20 D HN 0.218 nan 8.370 nan 0.000 0.455 21 R N 0.607 121.119 120.500 0.020 0.000 2.073 21 R HA -0.005 4.335 4.340 -0.001 0.000 0.234 21 R C 2.348 178.644 176.300 -0.005 0.000 1.134 21 R CA 1.275 57.370 56.100 -0.008 0.000 0.952 21 R CB -0.457 29.826 30.300 -0.028 0.000 0.850 21 R HN 0.115 nan 8.270 nan 0.000 0.433 22 A N 0.892 123.703 122.820 -0.015 0.000 1.917 22 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 22 A C 2.367 179.973 177.584 0.035 0.000 1.182 22 A CA 1.622 53.650 52.037 -0.016 0.000 0.633 22 A CB -0.523 18.429 19.000 -0.080 0.000 0.819 22 A HN 0.146 nan 8.150 nan 0.000 0.448 23 V N -0.721 119.236 119.914 0.072 0.000 2.591 23 V HA -0.145 3.974 4.120 -0.001 0.000 0.249 23 V C 2.507 178.639 176.094 0.063 0.000 1.053 23 V CA 1.468 63.813 62.300 0.075 0.000 1.068 23 V CB -0.249 31.622 31.823 0.080 0.000 0.689 23 V HN 0.368 nan 8.190 nan 0.000 0.462 24 V N -0.093 119.844 119.914 0.037 0.000 2.295 24 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 24 V C 2.291 178.435 176.094 0.083 0.000 1.049 24 V CA 2.010 64.329 62.300 0.031 0.000 1.024 24 V CB -0.432 31.382 31.823 -0.016 0.000 0.648 24 V HN 0.428 nan 8.190 nan 0.000 0.447 25 L N 0.532 121.788 121.223 0.055 0.000 1.994 25 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 25 L C 2.800 179.742 176.870 0.120 0.000 1.071 25 L CA 2.064 56.953 54.840 0.082 0.000 0.745 25 L CB -0.750 41.330 42.059 0.034 0.000 0.892 25 L HN 0.559 nan 8.230 nan 0.000 0.431 26 S N -1.512 114.230 115.700 0.070 0.000 2.383 26 S HA -0.314 4.155 4.470 -0.001 0.000 0.229 26 S C 1.858 176.479 174.600 0.035 0.000 1.030 26 S CA 1.580 59.797 58.200 0.028 0.000 1.002 26 S CB -0.760 62.439 63.200 -0.001 0.000 0.829 26 S HN 0.572 nan 8.310 nan 0.000 0.467 27 H N 0.020 119.089 119.070 -0.001 0.000 2.357 27 H HA -0.046 4.509 4.556 -0.000 0.000 0.301 27 H C 1.983 177.336 175.328 0.041 0.000 1.082 27 H CA 1.669 57.712 56.048 -0.008 0.000 1.342 27 H CB -0.583 29.183 29.762 0.007 0.000 1.389 27 H HN 0.450 nan 8.280 nan 0.000 0.511 28 Y N 0.643 120.974 120.300 0.051 0.000 2.128 28 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 28 Y C 2.220 178.068 175.900 -0.086 0.000 1.154 28 Y CA 2.050 60.141 58.100 -0.014 0.000 1.149 28 Y CB -0.506 37.967 38.460 0.021 0.000 0.976 28 Y HN 0.271 nan 8.280 nan 0.000 0.505 29 I N -0.178 120.348 120.570 -0.073 0.000 2.142 29 I HA -0.341 3.829 4.170 -0.001 0.000 0.240 29 I C 2.697 178.669 176.117 -0.241 0.000 1.078 29 I CA 1.287 62.473 61.300 -0.190 0.000 1.343 29 I CB -0.868 37.070 38.000 -0.103 0.000 1.046 29 I HN 0.309 nan 8.210 nan 0.000 0.405 30 A N 0.868 123.560 122.820 -0.213 0.000 1.892 30 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 30 A C 2.199 179.641 177.584 -0.236 0.000 1.188 30 A CA 2.384 54.284 52.037 -0.228 0.000 0.631 30 A CB -1.078 17.779 19.000 -0.239 0.000 0.822 30 A HN 0.577 nan 8.150 nan 0.000 0.447 31 N N 0.101 118.622 118.700 -0.298 0.000 2.084 31 N HA -0.124 4.615 4.740 -0.001 0.000 0.190 31 N C 1.835 177.211 175.510 -0.223 0.000 1.030 31 N CA 1.610 54.505 53.050 -0.258 0.000 0.849 31 N CB -0.247 38.074 38.487 -0.277 0.000 1.012 31 N HN 0.520 nan 8.380 nan 0.000 0.423 32 L N 0.760 121.795 121.223 -0.313 0.000 2.042 32 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 32 L C 2.589 179.348 176.870 -0.185 0.000 1.076 32 L CA 1.052 55.722 54.840 -0.284 0.000 0.749 32 L CB -0.536 41.283 42.059 -0.400 0.000 0.893 32 L HN 0.159 nan 8.230 nan 0.000 0.432 33 S N -0.652 114.929 115.700 -0.197 0.000 2.370 33 S HA -0.198 4.272 4.470 -0.001 0.000 0.226 33 S C 2.200 176.754 174.600 -0.077 0.000 1.033 33 S CA 1.651 59.753 58.200 -0.163 0.000 1.011 33 S CB -0.184 62.879 63.200 -0.228 0.000 0.852 33 S HN 0.371 nan 8.310 nan 0.000 0.457 34 S N 1.257 116.913 115.700 -0.074 0.000 2.356 34 S HA -0.116 4.354 4.470 -0.001 0.000 0.223 34 S C 1.895 176.530 174.600 0.057 0.000 1.032 34 S CA 1.062 59.267 58.200 0.009 0.000 1.005 34 S CB -0.302 62.889 63.200 -0.014 0.000 0.867 34 S HN 0.559 nan 8.310 nan 0.000 0.449 35 E N 0.564 120.761 120.200 -0.005 0.000 2.106 35 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 35 E C 2.057 178.675 176.600 0.030 0.000 0.984 35 E CA 0.848 57.251 56.400 0.005 0.000 0.806 35 E CB -0.185 29.495 29.700 -0.033 0.000 0.750 35 E HN 0.466 nan 8.360 nan 0.000 0.458 36 M N 0.275 119.889 119.600 0.023 0.000 2.099 36 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 36 M C 2.126 178.499 176.300 0.122 0.000 1.067 36 M CA 1.404 56.734 55.300 0.049 0.000 1.124 36 M CB -0.101 32.501 32.600 0.003 0.000 1.353 36 M HN 0.115 nan 8.290 nan 0.000 0.410 37 F N 0.291 120.231 119.950 -0.015 0.000 2.171 37 F HA -0.171 4.356 4.527 -0.001 0.000 0.300 37 F C 2.185 178.060 175.800 0.125 0.000 1.090 37 F CA 1.852 59.862 58.000 0.017 0.000 1.293 37 F CB -0.519 38.441 39.000 -0.067 0.000 1.013 37 F HN 0.125 nan 8.300 nan 0.000 0.486 38 S N -0.008 115.694 115.700 0.004 0.000 2.356 38 S HA -0.201 4.268 4.470 -0.001 0.000 0.223 38 S C 1.892 176.468 174.600 -0.041 0.000 1.032 38 S CA 1.516 59.683 58.200 -0.055 0.000 1.005 38 S CB -0.346 62.878 63.200 0.041 0.000 0.867 38 S HN 0.506 nan 8.310 nan 0.000 0.449 39 E N -0.532 119.683 120.200 0.024 0.000 2.268 39 E HA -0.074 4.275 4.350 -0.001 0.000 0.195 39 E C 1.554 178.214 176.600 0.100 0.000 0.995 39 E CA 0.558 56.982 56.400 0.041 0.000 0.836 39 E CB -0.052 29.678 29.700 0.049 0.000 0.763 39 E HN 0.561 nan 8.360 nan 0.000 0.491 40 F N 1.019 120.950 119.950 -0.033 0.000 2.335 40 F HA -0.061 4.465 4.527 -0.001 0.000 0.296 40 F C 1.772 177.599 175.800 0.046 0.000 1.091 40 F CA 1.370 59.399 58.000 0.049 0.000 1.399 40 F CB 0.129 39.107 39.000 -0.036 0.000 1.067 40 F HN -0.086 nan 8.300 nan 0.000 0.520 41 D N 0.458 120.823 120.400 -0.058 0.000 2.137 41 D HA -0.191 4.449 4.640 -0.001 0.000 0.202 41 D C 2.168 178.446 176.300 -0.035 0.000 0.970 41 D CA 1.767 55.709 54.000 -0.096 0.000 0.837 41 D CB -0.270 40.399 40.800 -0.218 0.000 0.981 41 D HN 0.429 nan 8.370 nan 0.000 0.475 42 K N 0.124 120.496 120.400 -0.046 0.000 2.103 42 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 42 K C 2.329 178.857 176.600 -0.120 0.000 1.048 42 K CA 1.314 57.555 56.287 -0.077 0.000 0.930 42 K CB -0.208 32.226 32.500 -0.110 0.000 0.716 42 K HN 0.055 nan 8.250 nan 0.000 0.444 43 R N -1.155 119.243 120.500 -0.171 0.000 2.100 43 R HA -0.005 4.335 4.340 -0.001 0.000 0.220 43 R C 1.109 177.127 176.300 -0.470 0.000 1.091 43 R CA 0.992 56.900 56.100 -0.320 0.000 0.986 43 R CB -0.001 30.088 30.300 -0.351 0.000 0.888 43 R HN 0.334 nan 8.270 nan 0.000 0.444 44 Y N -1.446 118.625 120.300 -0.382 0.000 2.594 44 Y HA 0.152 4.702 4.550 -0.001 0.000 0.283 44 Y C 2.127 177.844 175.900 -0.305 0.000 1.140 44 Y CA 1.033 58.870 58.100 -0.439 0.000 1.261 44 Y CB 0.635 38.596 38.460 -0.830 0.000 1.358 44 Y HN 0.145 nan 8.280 nan 0.000 0.513 45 T N -3.539 110.936 114.554 -0.131 0.000 2.990 45 T HA 0.010 4.359 4.350 -0.001 0.000 0.249 45 T C 1.603 176.381 174.700 0.130 0.000 1.039 45 T CA 0.392 62.492 62.100 -0.001 0.000 1.036 45 T CB -0.446 68.394 68.868 -0.046 0.000 0.994 45 T HN 0.338 nan 8.240 nan 0.000 0.489 46 H N 2.862 121.940 119.070 0.013 0.000 2.337 46 H HA -0.122 4.434 4.556 -0.000 0.000 0.288 46 H C 1.120 176.476 175.328 0.046 0.000 1.117 46 H CA 1.920 57.987 56.048 0.032 0.000 1.205 46 H CB -0.661 29.097 29.762 -0.008 0.000 1.353 46 H HN 0.508 nan 8.280 nan 0.000 0.480 47 G N 0.355 109.173 108.800 0.030 0.000 2.571 47 G HA2 0.457 4.417 3.960 -0.001 0.000 0.327 47 G HA3 0.457 4.417 3.960 -0.001 0.000 0.327 47 G C -0.824 174.075 174.900 -0.001 0.000 1.008 47 G CA -0.336 44.751 45.100 -0.022 0.000 1.136 47 G HN 0.411 nan 8.290 nan 0.000 0.444 48 R N 0.634 121.098 120.500 -0.061 0.000 3.926 48 R HA 0.197 4.537 4.340 -0.001 0.000 0.262 48 R C 0.070 176.249 176.300 -0.203 0.000 0.942 48 R CA -0.106 55.916 56.100 -0.130 0.000 0.876 48 R CB -0.502 29.754 30.300 -0.073 0.000 1.361 48 R HN 0.631 nan 8.270 nan 0.000 0.546 49 G N 1.540 110.124 108.800 -0.359 0.000 3.782 49 G HA2 0.257 4.217 3.960 -0.001 0.000 0.288 49 G HA3 0.257 4.217 3.960 -0.001 0.000 0.288 49 G C 0.248 174.932 174.900 -0.359 0.000 1.300 49 G CA -0.223 44.706 45.100 -0.284 0.000 1.261 49 G HN 0.328 nan 8.290 nan 0.000 0.591 50 F N 0.114 119.894 119.950 -0.283 0.000 2.293 50 F HA 0.032 4.560 4.527 0.001 0.000 0.300 50 F C 2.325 177.833 175.800 -0.486 0.000 1.086 50 F CA 0.219 57.946 58.000 -0.454 0.000 1.375 50 F CB -0.059 38.502 39.000 -0.731 0.000 1.045 50 F HN 0.362 nan 8.300 nan 0.000 0.516 51 I N 0.104 120.562 120.570 -0.187 0.000 2.315 51 I HA -0.305 3.865 4.170 -0.001 0.000 0.251 51 I C 2.521 178.686 176.117 0.079 0.000 1.125 51 I CA 2.127 63.505 61.300 0.129 0.000 1.392 51 I CB -0.628 37.489 38.000 0.195 0.000 1.065 51 I HN 0.242 nan 8.210 nan 0.000 0.424 52 T N -1.090 113.464 114.554 0.001 0.000 2.937 52 T HA -0.110 4.240 4.350 -0.001 0.000 0.260 52 T C 1.932 176.638 174.700 0.010 0.000 1.051 52 T CA 0.915 63.013 62.100 -0.004 0.000 1.141 52 T CB -0.321 68.526 68.868 -0.034 0.000 0.879 52 T HN 0.352 nan 8.240 nan 0.000 0.459 53 K N 1.191 121.599 120.400 0.014 0.000 2.281 53 K HA 0.047 4.366 4.320 -0.001 0.000 0.203 53 K C 2.078 178.733 176.600 0.091 0.000 1.046 53 K CA 1.088 57.409 56.287 0.057 0.000 0.938 53 K CB -0.344 32.212 32.500 0.093 0.000 0.737 53 K HN 0.496 nan 8.250 nan 0.000 0.458 54 A N 1.228 124.106 122.820 0.097 0.000 2.276 54 A HA 0.054 4.374 4.320 -0.001 0.000 0.212 54 A C 0.549 178.148 177.584 0.026 0.000 1.230 54 A CA 0.051 52.127 52.037 0.065 0.000 0.844 54 A CB -0.124 18.851 19.000 -0.041 0.000 0.860 54 A HN 0.037 nan 8.150 nan 0.000 0.486 55 I N 1.223 121.818 120.570 0.042 0.000 2.243 55 I HA 0.130 4.300 4.170 -0.001 0.000 0.297 55 I C 0.467 176.618 176.117 0.056 0.000 1.161 55 I CA -0.065 61.260 61.300 0.043 0.000 1.298 55 I CB -1.662 36.358 38.000 0.033 0.000 1.475 55 I HN 0.508 nan 8.210 nan 0.000 0.561 56 N N 3.091 121.837 118.700 0.076 0.000 2.995 56 N HA -0.157 4.582 4.740 -0.001 0.000 0.247 56 N C 0.161 175.720 175.510 0.082 0.000 1.129 56 N CA 0.771 53.868 53.050 0.077 0.000 0.721 56 N CB -0.619 37.902 38.487 0.057 0.000 1.079 56 N HN 0.574 nan 8.380 nan 0.000 0.553 57 S N -2.119 113.647 115.700 0.110 0.000 2.651 57 S HA 0.412 4.882 4.470 -0.001 0.000 0.246 57 S C 0.333 175.025 174.600 0.153 0.000 1.039 57 S CA -0.456 57.812 58.200 0.113 0.000 1.013 57 S CB -0.074 63.198 63.200 0.119 0.000 0.861 57 S HN 0.354 nan 8.310 nan 0.000 0.485 58 c N 3.989 122.680 118.600 0.152 0.000 2.365 58 c HA 0.428 4.998 4.570 -0.001 0.000 0.351 58 c C 2.137 176.298 174.090 0.118 0.000 1.240 58 c CA -0.661 55.775 56.329 0.179 0.000 2.062 58 c CB 0.225 42.831 42.510 0.160 0.000 2.387 58 c HN 0.750 nan 8.230 nan 0.000 0.537 59 H N 1.130 120.246 119.070 0.076 0.000 2.489 59 H HA -0.100 4.456 4.556 -0.001 0.000 0.293 59 H C 1.436 176.781 175.328 0.029 0.000 1.066 59 H CA 1.899 57.969 56.048 0.037 0.000 1.305 59 H CB -0.564 29.243 29.762 0.075 0.000 1.386 59 H HN 0.730 nan 8.280 nan 0.000 0.551 60 T N -2.600 111.691 114.554 -0.438 0.000 3.086 60 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 60 T C 1.847 176.518 174.700 -0.048 0.000 1.074 60 T CA 0.317 62.269 62.100 -0.247 0.000 0.988 60 T CB -0.108 68.603 68.868 -0.261 0.000 0.988 60 T HN 0.213 nan 8.240 nan 0.000 0.530 61 S N 2.889 118.584 115.700 -0.008 0.000 2.381 61 S HA -0.219 4.250 4.470 -0.001 0.000 0.230 61 S C 2.403 177.019 174.600 0.027 0.000 1.052 61 S CA 1.938 60.156 58.200 0.030 0.000 1.068 61 S CB -0.752 62.474 63.200 0.043 0.000 0.918 61 S HN 0.905 nan 8.310 nan 0.000 0.448 62 S N 1.103 116.815 115.700 0.020 0.000 2.440 62 S HA -0.000 4.469 4.470 -0.001 0.000 0.238 62 S C 0.722 175.337 174.600 0.025 0.000 1.010 62 S CA 0.420 58.633 58.200 0.021 0.000 0.972 62 S CB -0.708 62.503 63.200 0.018 0.000 0.774 62 S HN 0.375 nan 8.310 nan 0.000 0.501 63 L N 1.720 122.962 121.223 0.031 0.000 2.439 63 L HA 0.350 4.689 4.340 -0.001 0.000 0.269 63 L C 0.666 177.562 176.870 0.044 0.000 1.179 63 L CA -0.427 54.439 54.840 0.044 0.000 0.828 63 L CB 0.463 42.561 42.059 0.065 0.000 1.106 63 L HN 0.301 nan 8.230 nan 0.000 0.467 64 A N 2.400 125.240 122.820 0.033 0.000 2.671 64 A HA 0.384 4.704 4.320 -0.001 0.000 0.306 64 A C 0.268 177.863 177.584 0.017 0.000 1.473 64 A CA -0.383 51.664 52.037 0.016 0.000 1.155 64 A CB -0.648 18.346 19.000 -0.009 0.000 1.123 64 A HN 0.685 nan 8.150 nan 0.000 0.545 65 T N 0.772 115.359 114.554 0.054 0.000 2.859 65 T HA 0.692 5.041 4.350 -0.001 0.000 0.281 65 T C -2.761 171.971 174.700 0.053 0.000 1.005 65 T CA -2.104 60.052 62.100 0.093 0.000 1.025 65 T CB 1.397 70.413 68.868 0.246 0.000 0.977 65 T HN 0.323 nan 8.240 nan 0.000 0.458 66 P HA 0.301 nan 4.420 nan 0.000 0.271 66 P C -0.014 177.367 177.300 0.135 0.000 1.216 66 P CA -0.119 62.953 63.100 -0.046 0.000 0.776 66 P CB 0.918 32.472 31.700 -0.244 0.000 0.881 67 E N 0.585 120.840 120.200 0.091 0.000 2.526 67 E HA 0.041 4.390 4.350 -0.001 0.000 0.208 67 E C -0.415 176.244 176.600 0.097 0.000 0.997 67 E CA -0.027 56.439 56.400 0.109 0.000 0.961 67 E CB 0.469 30.212 29.700 0.070 0.000 1.030 67 E HN 0.598 nan 8.360 nan 0.000 0.483 68 D N -2.388 118.065 120.400 0.088 0.000 2.665 68 D HA 0.050 4.690 4.640 -0.001 0.000 0.287 68 D C 0.326 176.674 176.300 0.081 0.000 1.266 68 D CA -0.745 53.304 54.000 0.081 0.000 0.830 68 D CB 0.537 41.368 40.800 0.052 0.000 1.356 68 D HN -0.175 nan 8.370 nan 0.000 0.437 69 K N -0.543 119.904 120.400 0.078 0.000 2.063 69 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 69 K C 1.235 177.864 176.600 0.048 0.000 1.048 69 K CA 1.700 58.033 56.287 0.078 0.000 0.928 69 K CB -0.001 32.538 32.500 0.065 0.000 0.713 69 K HN 0.388 nan 8.250 nan 0.000 0.442 70 E N 0.765 120.982 120.200 0.029 0.000 2.023 70 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 70 E C 2.114 178.704 176.600 -0.016 0.000 1.003 70 E CA 1.509 57.914 56.400 0.009 0.000 0.809 70 E CB -0.126 29.579 29.700 0.007 0.000 0.755 70 E HN 0.313 nan 8.360 nan 0.000 0.449 71 Q N -0.231 119.555 119.800 -0.023 0.000 2.077 71 Q HA -0.253 4.087 4.340 -0.001 0.000 0.206 71 Q C 2.201 178.117 176.000 -0.139 0.000 0.989 71 Q CA 1.691 57.453 55.803 -0.068 0.000 0.853 71 Q CB -0.328 28.379 28.738 -0.051 0.000 0.907 71 Q HN 0.335 nan 8.270 nan 0.000 0.418 72 A N 1.000 123.765 122.820 -0.091 0.000 1.873 72 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 72 A C 1.945 179.484 177.584 -0.075 0.000 1.193 72 A CA 1.992 53.960 52.037 -0.115 0.000 0.629 72 A CB -0.754 18.328 19.000 0.138 0.000 0.826 72 A HN 0.455 nan 8.150 nan 0.000 0.447 73 Q N -1.106 118.695 119.800 0.001 0.000 2.170 73 Q HA -0.178 4.162 4.340 -0.001 0.000 0.203 73 Q C 2.068 178.052 176.000 -0.026 0.000 0.976 73 Q CA 1.261 57.075 55.803 0.018 0.000 0.858 73 Q CB -0.173 28.581 28.738 0.027 0.000 0.907 73 Q HN 0.640 nan 8.270 nan 0.000 0.433 74 Q N -0.104 119.654 119.800 -0.070 0.000 2.378 74 Q HA 0.053 4.392 4.340 -0.001 0.000 0.205 74 Q C 0.655 176.584 176.000 -0.118 0.000 0.954 74 Q CA 0.280 56.037 55.803 -0.076 0.000 0.901 74 Q CB 0.096 28.791 28.738 -0.072 0.000 0.981 74 Q HN 0.394 nan 8.270 nan 0.000 0.483 75 M N 2.168 121.639 119.600 -0.214 0.000 2.238 75 M HA 0.006 4.486 4.480 -0.001 0.000 0.347 75 M C 0.112 176.331 176.300 -0.134 0.000 1.173 75 M CA -0.099 55.029 55.300 -0.286 0.000 1.147 75 M CB 0.561 32.739 32.600 -0.703 0.000 1.547 75 M HN 0.063 nan 8.290 nan 0.000 0.455 76 N N 2.073 120.724 118.700 -0.081 0.000 2.513 76 N HA 0.089 4.828 4.740 -0.001 0.000 0.274 76 N C 0.291 175.838 175.510 0.061 0.000 1.189 76 N CA -0.473 52.577 53.050 -0.001 0.000 0.975 76 N CB 0.660 39.143 38.487 -0.007 0.000 1.157 76 N HN 0.781 nan 8.380 nan 0.000 0.465 77 Q N 0.747 120.617 119.800 0.116 0.000 2.297 77 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 77 Q C 1.468 177.535 176.000 0.112 0.000 0.962 77 Q CA 0.861 56.783 55.803 0.197 0.000 0.879 77 Q CB -0.045 28.831 28.738 0.229 0.000 0.947 77 Q HN 0.746 nan 8.270 nan 0.000 0.462 78 K N 0.580 120.920 120.400 -0.100 0.000 2.025 78 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 78 K C 1.299 177.838 176.600 -0.103 0.000 1.049 78 K CA 1.767 57.831 56.287 -0.372 0.000 0.933 78 K CB 0.105 32.300 32.500 -0.508 0.000 0.714 78 K HN 0.216 nan 8.250 nan 0.000 0.438 79 D N -0.074 120.305 120.400 -0.036 0.000 2.178 79 D HA -0.147 4.492 4.640 -0.001 0.000 0.202 79 D C 1.604 177.964 176.300 0.100 0.000 0.974 79 D CA 0.689 54.691 54.000 0.005 0.000 0.841 79 D CB -0.115 40.666 40.800 -0.032 0.000 0.953 79 D HN 0.123 nan 8.370 nan 0.000 0.478 80 F N 1.030 120.944 119.950 -0.061 0.000 2.113 80 F HA -0.001 4.525 4.527 -0.001 0.000 0.297 80 F C 2.125 177.917 175.800 -0.013 0.000 1.103 80 F CA 0.609 58.569 58.000 -0.067 0.000 1.248 80 F CB -0.709 38.249 39.000 -0.070 0.000 0.999 80 F HN -0.075 nan 8.300 nan 0.000 0.475 81 L N -0.902 120.427 121.223 0.175 0.000 2.017 81 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 81 L C 2.742 179.664 176.870 0.086 0.000 1.073 81 L CA 1.692 56.586 54.840 0.091 0.000 0.745 81 L CB -0.951 41.173 42.059 0.108 0.000 0.894 81 L HN 0.157 nan 8.230 nan 0.000 0.432 82 S N 0.060 115.806 115.700 0.078 0.000 2.383 82 S HA -0.220 4.250 4.470 -0.001 0.000 0.229 82 S C 1.994 176.655 174.600 0.101 0.000 1.030 82 S CA 1.339 59.581 58.200 0.069 0.000 1.002 82 S CB -0.277 62.948 63.200 0.042 0.000 0.829 82 S HN 0.267 nan 8.310 nan 0.000 0.467 83 L N 1.814 123.119 121.223 0.136 0.000 2.012 83 L HA 0.017 4.357 4.340 -0.001 0.000 0.210 83 L C 2.170 179.149 176.870 0.181 0.000 1.073 83 L CA 1.791 56.731 54.840 0.166 0.000 0.748 83 L CB -0.855 41.335 42.059 0.218 0.000 0.891 83 L HN 0.450 nan 8.230 nan 0.000 0.431 84 I N -1.865 118.811 120.570 0.175 0.000 2.179 84 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 84 I C 2.383 178.563 176.117 0.105 0.000 1.088 84 I CA 1.169 62.564 61.300 0.159 0.000 1.357 84 I CB -0.393 37.667 38.000 0.100 0.000 1.051 84 I HN 0.080 nan 8.210 nan 0.000 0.409 85 V N 0.498 120.458 119.914 0.076 0.000 2.287 85 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 85 V C 2.564 178.683 176.094 0.041 0.000 1.053 85 V CA 2.305 64.632 62.300 0.045 0.000 1.027 85 V CB -0.576 31.270 31.823 0.038 0.000 0.646 85 V HN 0.401 nan 8.190 nan 0.000 0.447 86 S N -0.124 115.626 115.700 0.084 0.000 2.370 86 S HA -0.171 4.299 4.470 -0.001 0.000 0.226 86 S C 1.839 176.494 174.600 0.091 0.000 1.033 86 S CA 1.852 60.118 58.200 0.109 0.000 1.011 86 S CB -0.393 62.905 63.200 0.164 0.000 0.852 86 S HN 0.530 nan 8.310 nan 0.000 0.457 87 I N 1.121 121.770 120.570 0.133 0.000 2.179 87 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 87 I C 2.112 178.362 176.117 0.222 0.000 1.088 87 I CA 1.082 62.497 61.300 0.191 0.000 1.357 87 I CB -0.416 37.717 38.000 0.220 0.000 1.051 87 I HN 0.216 nan 8.210 nan 0.000 0.409 88 L N 0.210 121.505 121.223 0.120 0.000 2.046 88 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 88 L C 2.780 179.653 176.870 0.004 0.000 1.077 88 L CA 1.491 56.383 54.840 0.086 0.000 0.747 88 L CB -0.540 41.534 42.059 0.025 0.000 0.896 88 L HN 0.132 nan 8.230 nan 0.000 0.432 89 R N -0.301 120.099 120.500 -0.166 0.000 2.096 89 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 89 R C 2.512 178.421 176.300 -0.652 0.000 1.127 89 R CA 1.626 57.430 56.100 -0.494 0.000 0.968 89 R CB -0.489 29.319 30.300 -0.821 0.000 0.861 89 R HN 0.461 nan 8.270 nan 0.000 0.440 90 S N -0.835 114.623 115.700 -0.403 0.000 2.507 90 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 90 S C 1.281 175.846 174.600 -0.058 0.000 0.988 90 S CA 0.414 58.577 58.200 -0.062 0.000 0.944 90 S CB -0.195 63.131 63.200 0.210 0.000 0.762 90 S HN 0.456 nan 8.310 nan 0.000 0.526 91 W N 1.650 122.946 121.300 -0.007 0.000 3.211 91 W HA 0.389 5.048 4.660 -0.001 0.000 0.292 91 W C 2.120 178.565 176.519 -0.123 0.000 1.268 91 W CA -0.229 57.087 57.345 -0.048 0.000 1.702 91 W CB -0.234 29.203 29.460 -0.039 0.000 1.092 91 W HN 0.360 nan 8.180 nan 0.000 0.643 92 N N 1.460 120.192 118.700 0.054 0.000 2.036 92 N HA -0.281 4.459 4.740 -0.001 0.000 0.195 92 N C 1.673 177.182 175.510 -0.002 0.000 1.037 92 N CA 2.299 55.358 53.050 0.015 0.000 0.855 92 N CB -0.181 38.286 38.487 -0.034 0.000 1.033 92 N HN 0.128 nan 8.380 nan 0.000 0.423 93 E N 0.472 120.652 120.200 -0.033 0.000 2.017 93 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 93 E C -0.847 175.677 176.600 -0.127 0.000 0.997 93 E CA 1.757 58.157 56.400 0.001 0.000 0.804 93 E CB -0.889 28.876 29.700 0.109 0.000 0.757 93 E HN 0.402 nan 8.360 nan 0.000 0.448 94 P HA -0.129 nan 4.420 nan 0.000 0.218 94 P C 1.390 178.456 177.300 -0.390 0.000 1.149 94 P CA 1.155 63.577 63.100 -1.131 0.000 0.817 94 P CB -0.010 30.547 31.700 -1.905 0.000 0.785 95 L N -2.093 119.070 121.223 -0.100 0.000 2.156 95 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 95 L C 2.846 179.691 176.870 -0.042 0.000 1.095 95 L CA 1.180 56.010 54.840 -0.018 0.000 0.770 95 L CB -1.033 41.051 42.059 0.042 0.000 0.914 95 L HN -0.094 nan 8.230 nan 0.000 0.439 96 Y N 0.145 120.349 120.300 -0.161 0.000 2.128 96 Y HA -0.316 4.233 4.550 -0.001 0.000 0.284 96 Y C 2.794 178.543 175.900 -0.251 0.000 1.154 96 Y CA 1.844 59.812 58.100 -0.221 0.000 1.149 96 Y CB -0.237 38.032 38.460 -0.319 0.000 0.976 96 Y HN 0.208 nan 8.280 nan 0.000 0.505 97 H N -0.800 118.260 119.070 -0.016 0.000 2.428 97 H HA -0.112 4.444 4.556 -0.001 0.000 0.296 97 H C 2.225 177.491 175.328 -0.103 0.000 1.062 97 H CA 1.385 57.395 56.048 -0.063 0.000 1.350 97 H CB -0.418 29.421 29.762 0.128 0.000 1.403 97 H HN 0.411 nan 8.280 nan 0.000 0.533 98 L N 1.010 122.221 121.223 -0.020 0.000 2.012 98 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 98 L C 2.343 179.207 176.870 -0.010 0.000 1.073 98 L CA 1.286 56.131 54.840 0.010 0.000 0.748 98 L CB -0.888 41.160 42.059 -0.018 0.000 0.891 98 L HN -0.053 nan 8.230 nan 0.000 0.431 99 V N -0.550 119.305 119.914 -0.100 0.000 2.295 99 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 99 V C 2.487 178.491 176.094 -0.150 0.000 1.049 99 V CA 2.270 64.498 62.300 -0.121 0.000 1.024 99 V CB -1.119 30.614 31.823 -0.149 0.000 0.648 99 V HN 0.580 nan 8.190 nan 0.000 0.447 100 T N -0.606 113.782 114.554 -0.278 0.000 2.708 100 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 100 T C 1.895 176.554 174.700 -0.068 0.000 1.037 100 T CA 1.410 63.363 62.100 -0.245 0.000 1.146 100 T CB -0.244 68.393 68.868 -0.385 0.000 0.865 100 T HN 0.448 nan 8.240 nan 0.000 0.435 101 E N 0.783 120.987 120.200 0.007 0.000 2.031 101 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 101 E C 2.508 179.147 176.600 0.065 0.000 0.994 101 E CA 0.808 57.261 56.400 0.087 0.000 0.800 101 E CB -0.743 29.073 29.700 0.193 0.000 0.752 101 E HN 0.295 nan 8.360 nan 0.000 0.447 102 V N 1.106 121.053 119.914 0.054 0.000 2.515 102 V HA -0.197 3.923 4.120 -0.001 0.000 0.250 102 V C 2.546 178.642 176.094 0.005 0.000 1.058 102 V CA 1.661 63.973 62.300 0.020 0.000 1.064 102 V CB -0.437 31.396 31.823 0.016 0.000 0.675 102 V HN 0.154 nan 8.190 nan 0.000 0.461 103 R N 0.286 120.781 120.500 -0.009 0.000 2.115 103 R HA -0.066 4.273 4.340 -0.001 0.000 0.226 103 R C 2.149 178.447 176.300 -0.004 0.000 1.100 103 R CA 1.278 57.370 56.100 -0.014 0.000 0.980 103 R CB -0.489 29.790 30.300 -0.035 0.000 0.875 103 R HN 0.534 nan 8.270 nan 0.000 0.445 104 G N 0.112 108.913 108.800 0.001 0.000 2.848 104 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.208 104 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.208 104 G C 0.403 175.315 174.900 0.020 0.000 1.152 104 G CA -0.205 44.903 45.100 0.013 0.000 0.789 104 G HN 0.167 nan 8.290 nan 0.000 0.531 105 M N 0.680 120.291 119.600 0.017 0.000 2.240 105 M HA 0.109 4.589 4.480 -0.001 0.000 0.333 105 M C 1.857 178.167 176.300 0.016 0.000 1.110 105 M CA -0.037 55.273 55.300 0.017 0.000 1.173 105 M CB 1.064 33.672 32.600 0.012 0.000 1.458 105 M HN 0.242 nan 8.290 nan 0.000 0.458 106 Q N 0.700 120.511 119.800 0.018 0.000 2.033 106 Q HA -0.036 4.303 4.340 -0.001 0.000 0.196 106 Q C 0.074 176.083 176.000 0.015 0.000 0.970 106 Q CA 1.074 56.886 55.803 0.016 0.000 0.828 106 Q CB -0.098 28.650 28.738 0.016 0.000 0.895 106 Q HN 0.539 nan 8.270 nan 0.000 0.440 107 E N 1.026 121.237 120.200 0.018 0.000 2.267 107 E HA 0.430 4.779 4.350 -0.001 0.000 0.241 107 E C -1.607 175.010 176.600 0.028 0.000 0.950 107 E CA -0.286 56.126 56.400 0.019 0.000 0.776 107 E CB 0.906 30.615 29.700 0.016 0.000 1.207 107 E HN 0.380 nan 8.360 nan 0.000 0.436 108 A N 4.731 127.566 122.820 0.024 0.000 2.309 108 A HA 0.466 4.785 4.320 -0.001 0.000 0.290 108 A C -2.055 175.552 177.584 0.038 0.000 1.206 108 A CA -1.421 50.634 52.037 0.030 0.000 0.850 108 A CB -0.035 18.976 19.000 0.018 0.000 1.118 108 A HN 0.408 nan 8.150 nan 0.000 0.523 109 P HA 0.062 nan 4.420 nan 0.000 0.264 109 P C 0.454 177.782 177.300 0.047 0.000 1.229 109 P CA 0.073 63.213 63.100 0.067 0.000 0.780 109 P CB 1.083 32.864 31.700 0.136 0.000 0.808 110 E N 4.782 124.998 120.200 0.027 0.000 2.086 110 E HA -0.252 4.098 4.350 -0.001 0.000 0.200 110 E C 1.871 178.483 176.600 0.021 0.000 1.012 110 E CA 2.244 58.655 56.400 0.018 0.000 0.812 110 E CB -0.831 28.875 29.700 0.010 0.000 0.743 110 E HN 0.494 nan 8.360 nan 0.000 0.453 111 A N 0.579 123.413 122.820 0.024 0.000 1.842 111 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 111 A C 2.474 180.076 177.584 0.030 0.000 1.206 111 A CA 2.145 54.196 52.037 0.023 0.000 0.630 111 A CB -1.187 17.828 19.000 0.024 0.000 0.839 111 A HN 0.356 nan 8.150 nan 0.000 0.447 112 I N -0.741 119.863 120.570 0.056 0.000 2.113 112 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 112 I C 2.487 178.621 176.117 0.028 0.000 1.064 112 I CA 1.761 63.097 61.300 0.061 0.000 1.320 112 I CB -0.420 37.650 38.000 0.118 0.000 1.028 112 I HN 0.482 nan 8.210 nan 0.000 0.406 113 L N 0.011 121.250 121.223 0.026 0.000 2.046 113 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 113 L C 2.602 179.471 176.870 -0.000 0.000 1.077 113 L CA 1.991 56.837 54.840 0.009 0.000 0.747 113 L CB -0.844 41.221 42.059 0.010 0.000 0.896 113 L HN 0.164 nan 8.230 nan 0.000 0.432 114 S N -0.644 115.058 115.700 0.004 0.000 2.372 114 S HA -0.295 4.175 4.470 -0.001 0.000 0.227 114 S C 2.068 176.663 174.600 -0.009 0.000 1.044 114 S CA 2.050 60.250 58.200 0.001 0.000 1.050 114 S CB -0.229 62.974 63.200 0.006 0.000 0.901 114 S HN 0.581 nan 8.310 nan 0.000 0.447 115 K N 0.388 120.777 120.400 -0.019 0.000 2.103 115 K HA 0.099 4.418 4.320 -0.001 0.000 0.204 115 K C 2.392 178.959 176.600 -0.055 0.000 1.052 115 K CA 0.948 57.206 56.287 -0.048 0.000 0.945 115 K CB -0.300 32.167 32.500 -0.055 0.000 0.722 115 K HN 0.397 nan 8.250 nan 0.000 0.443 116 A N 1.002 123.799 122.820 -0.039 0.000 1.902 116 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 116 A C 2.331 179.889 177.584 -0.043 0.000 1.181 116 A CA 1.335 53.345 52.037 -0.046 0.000 0.623 116 A CB -0.677 18.305 19.000 -0.030 0.000 0.818 116 A HN 0.062 nan 8.150 nan 0.000 0.443 117 V N 0.144 120.041 119.914 -0.029 0.000 2.407 117 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 117 V C 2.644 178.733 176.094 -0.008 0.000 1.055 117 V CA 2.160 64.448 62.300 -0.020 0.000 1.049 117 V CB -0.620 31.196 31.823 -0.012 0.000 0.662 117 V HN 0.509 nan 8.190 nan 0.000 0.455 118 E N -0.061 120.136 120.200 -0.005 0.000 2.072 118 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 118 E C 2.170 178.773 176.600 0.005 0.000 0.985 118 E CA 1.304 57.719 56.400 0.025 0.000 0.801 118 E CB -0.220 29.501 29.700 0.035 0.000 0.750 118 E HN 0.579 nan 8.360 nan 0.000 0.452 119 I N 0.986 121.525 120.570 -0.052 0.000 2.179 119 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 119 I C 2.638 178.728 176.117 -0.045 0.000 1.088 119 I CA 1.185 62.438 61.300 -0.078 0.000 1.357 119 I CB -0.309 37.612 38.000 -0.131 0.000 1.051 119 I HN 0.152 nan 8.210 nan 0.000 0.409 120 E N 1.164 121.344 120.200 -0.034 0.000 2.070 120 E HA -0.281 4.068 4.350 -0.001 0.000 0.197 120 E C 2.014 178.616 176.600 0.003 0.000 1.004 120 E CA 1.755 58.147 56.400 -0.013 0.000 0.805 120 E CB 0.059 29.753 29.700 -0.011 0.000 0.744 120 E HN 0.530 nan 8.360 nan 0.000 0.451 121 E N -0.307 119.899 120.200 0.011 0.000 2.046 121 E HA -0.167 4.183 4.350 -0.001 0.000 0.190 121 E C 2.317 178.930 176.600 0.022 0.000 0.982 121 E CA 0.843 57.255 56.400 0.019 0.000 0.800 121 E CB 0.043 29.757 29.700 0.023 0.000 0.756 121 E HN 0.201 nan 8.360 nan 0.000 0.449 122 Q N 0.185 120.010 119.800 0.041 0.000 2.135 122 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 122 Q C 2.293 178.306 176.000 0.022 0.000 0.981 122 Q CA 1.424 57.258 55.803 0.052 0.000 0.856 122 Q CB -0.751 28.065 28.738 0.130 0.000 0.902 122 Q HN 0.266 nan 8.270 nan 0.000 0.425 123 T N 1.624 116.180 114.554 0.003 0.000 2.684 123 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 123 T C 1.805 176.501 174.700 -0.006 0.000 1.036 123 T CA 1.661 63.754 62.100 -0.012 0.000 1.148 123 T CB -0.088 68.765 68.868 -0.025 0.000 0.863 123 T HN 0.306 nan 8.240 nan 0.000 0.436 124 K N 0.647 121.046 120.400 -0.001 0.000 2.074 124 K HA -0.101 4.218 4.320 -0.001 0.000 0.209 124 K C 2.594 179.188 176.600 -0.009 0.000 1.048 124 K CA 1.334 57.619 56.287 -0.005 0.000 0.926 124 K CB -0.122 32.377 32.500 -0.000 0.000 0.713 124 K HN 0.259 nan 8.250 nan 0.000 0.444 125 R N 0.265 120.761 120.500 -0.006 0.000 2.073 125 R HA -0.072 4.268 4.340 -0.001 0.000 0.229 125 R C 2.351 178.639 176.300 -0.020 0.000 1.120 125 R CA 0.861 56.953 56.100 -0.013 0.000 0.967 125 R CB -0.472 29.821 30.300 -0.011 0.000 0.862 125 R HN 0.105 nan 8.270 nan 0.000 0.436 126 L N 1.338 122.552 121.223 -0.015 0.000 2.042 126 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 126 L C 2.086 178.937 176.870 -0.032 0.000 1.076 126 L CA 1.521 56.348 54.840 -0.023 0.000 0.749 126 L CB -0.568 41.482 42.059 -0.015 0.000 0.893 126 L HN 0.119 nan 8.230 nan 0.000 0.432 127 L N -0.516 120.692 121.223 -0.025 0.000 2.083 127 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 127 L C 2.333 179.183 176.870 -0.033 0.000 1.083 127 L CA 1.658 56.482 54.840 -0.028 0.000 0.752 127 L CB -0.648 41.395 42.059 -0.026 0.000 0.899 127 L HN 0.384 nan 8.230 nan 0.000 0.433 128 E N -0.952 119.230 120.200 -0.031 0.000 2.051 128 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 128 E C 2.185 178.755 176.600 -0.049 0.000 0.991 128 E CA 1.131 57.511 56.400 -0.033 0.000 0.799 128 E CB -0.083 29.601 29.700 -0.027 0.000 0.748 128 E HN 0.286 nan 8.360 nan 0.000 0.449 129 R N 0.036 120.500 120.500 -0.059 0.000 2.105 129 R HA -0.080 4.260 4.340 -0.001 0.000 0.239 129 R C 2.131 178.358 176.300 -0.121 0.000 1.135 129 R CA 1.058 57.104 56.100 -0.090 0.000 0.967 129 R CB -0.507 29.736 30.300 -0.096 0.000 0.861 129 R HN 0.281 nan 8.270 nan 0.000 0.442 130 M N 0.654 120.195 119.600 -0.098 0.000 2.132 130 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 130 M C 1.873 178.126 176.300 -0.079 0.000 1.065 130 M CA 1.421 56.659 55.300 -0.103 0.000 1.122 130 M CB -0.825 31.740 32.600 -0.058 0.000 1.365 130 M HN 0.155 nan 8.290 nan 0.000 0.411 131 E N -0.182 119.987 120.200 -0.051 0.000 2.150 131 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 131 E C 1.894 178.472 176.600 -0.037 0.000 0.985 131 E CA 0.705 57.087 56.400 -0.030 0.000 0.814 131 E CB -0.075 29.613 29.700 -0.020 0.000 0.752 131 E HN 0.180 nan 8.360 nan 0.000 0.466 132 L N 0.833 122.021 121.223 -0.059 0.000 2.072 132 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 132 L C 1.889 178.709 176.870 -0.084 0.000 1.079 132 L CA 1.302 56.105 54.840 -0.062 0.000 0.752 132 L CB -0.254 41.764 42.059 -0.067 0.000 0.906 132 L HN 0.126 nan 8.230 nan 0.000 0.436 133 I N -1.430 119.056 120.570 -0.140 0.000 2.118 133 I HA -0.350 3.820 4.170 -0.001 0.000 0.241 133 I C 2.348 178.424 176.117 -0.068 0.000 1.070 133 I CA 1.560 62.750 61.300 -0.184 0.000 1.327 133 I CB -0.465 37.308 38.000 -0.379 0.000 1.034 133 I HN 0.060 nan 8.210 nan 0.000 0.405 134 V N 0.139 120.040 119.914 -0.022 0.000 2.392 134 V HA -0.301 3.819 4.120 -0.001 0.000 0.249 134 V C 2.503 178.629 176.094 0.052 0.000 1.059 134 V CA 2.178 64.513 62.300 0.058 0.000 1.051 134 V CB -0.628 31.229 31.823 0.057 0.000 0.658 134 V HN 0.388 nan 8.190 nan 0.000 0.455 135 S N -0.980 114.727 115.700 0.012 0.000 2.399 135 S HA -0.211 4.259 4.470 -0.001 0.000 0.231 135 S C 2.014 176.611 174.600 -0.005 0.000 1.022 135 S CA 1.208 59.412 58.200 0.008 0.000 0.983 135 S CB -0.226 62.970 63.200 -0.006 0.000 0.803 135 S HN 0.584 nan 8.310 nan 0.000 0.480 136 Q N 0.378 120.165 119.800 -0.023 0.000 2.033 136 Q HA 0.092 4.432 4.340 -0.001 0.000 0.196 136 Q C 2.474 178.440 176.000 -0.057 0.000 0.970 136 Q CA 0.991 56.773 55.803 -0.035 0.000 0.828 136 Q CB -0.763 27.951 28.738 -0.039 0.000 0.895 136 Q HN 0.441 nan 8.270 nan 0.000 0.440 137 V N -0.047 119.822 119.914 -0.076 0.000 2.488 137 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 137 V C 0.265 176.100 176.094 -0.432 0.000 1.046 137 V CA 1.414 63.583 62.300 -0.219 0.000 1.053 137 V CB -0.350 31.382 31.823 -0.152 0.000 0.679 137 V HN 0.365 nan 8.190 nan 0.000 0.458 138 H N -1.228 117.855 119.070 0.021 0.000 2.439 138 H HA 0.260 4.816 4.556 -0.001 0.000 0.228 138 H C -2.097 173.240 175.328 0.015 0.000 1.423 138 H CA -1.172 54.889 56.048 0.022 0.000 1.386 138 H CB 0.890 30.669 29.762 0.029 0.000 1.641 138 H HN 0.238 nan 8.280 nan 0.000 0.508 139 P HA -0.120 nan 4.420 nan 0.000 0.221 139 P C 0.202 177.534 177.300 0.053 0.000 1.150 139 P CA 0.960 64.090 63.100 0.049 0.000 0.800 139 P CB 0.464 32.176 31.700 0.021 0.000 0.787 140 E N 0.302 120.541 120.200 0.065 0.000 2.127 140 E HA 0.160 4.510 4.350 -0.001 0.000 0.262 140 E C -0.215 176.421 176.600 0.061 0.000 1.144 140 E CA -0.177 56.255 56.400 0.053 0.000 1.144 140 E CB -0.242 29.484 29.700 0.045 0.000 1.297 140 E HN 0.145 nan 8.360 nan 0.000 0.469 141 T N -0.765 113.823 114.554 0.057 0.000 2.792 141 T HA 0.257 4.607 4.350 -0.001 0.000 0.280 141 T C -0.172 174.547 174.700 0.031 0.000 0.990 141 T CA -1.319 60.805 62.100 0.040 0.000 0.960 141 T CB 0.929 69.820 68.868 0.038 0.000 0.939 141 T HN 0.262 nan 8.240 nan 0.000 0.439 142 K N 3.060 123.474 120.400 0.023 0.000 2.408 142 K HA -0.184 4.136 4.320 -0.001 0.000 0.253 142 K C 0.209 176.824 176.600 0.024 0.000 1.083 142 K CA 0.663 56.962 56.287 0.020 0.000 1.172 142 K CB -0.385 32.124 32.500 0.015 0.000 0.760 142 K HN 0.868 nan 8.250 nan 0.000 0.492 143 E N 3.487 123.701 120.200 0.024 0.000 1.861 143 E HA -0.016 4.334 4.350 -0.001 0.000 0.263 143 E C -0.701 175.918 176.600 0.030 0.000 1.137 143 E CA -0.552 55.864 56.400 0.028 0.000 0.944 143 E CB 0.220 29.934 29.700 0.024 0.000 1.092 143 E HN 0.645 nan 8.360 nan 0.000 0.420 144 N N 3.882 122.604 118.700 0.037 0.000 2.558 144 N HA 0.037 4.777 4.740 -0.001 0.000 0.285 144 N C -1.101 174.445 175.510 0.060 0.000 1.112 144 N CA -0.443 52.630 53.050 0.038 0.000 0.857 144 N CB 1.458 39.960 38.487 0.025 0.000 1.376 144 N HN 0.365 nan 8.380 nan 0.000 0.526 145 E N 2.246 122.492 120.200 0.077 0.000 2.376 145 E HA 0.189 4.539 4.350 -0.001 0.000 0.266 145 E C -0.521 176.120 176.600 0.067 0.000 1.009 145 E CA 0.111 56.592 56.400 0.134 0.000 0.902 145 E CB 1.089 30.895 29.700 0.177 0.000 0.972 145 E HN 0.495 nan 8.360 nan 0.000 0.439 146 I N 4.793 125.425 120.570 0.103 0.000 2.594 146 I HA 0.139 4.308 4.170 -0.001 0.000 0.272 146 I C -1.903 174.257 176.117 0.072 0.000 1.225 146 I CA -0.308 60.987 61.300 -0.009 0.000 1.084 146 I CB 0.479 38.479 38.000 0.000 0.000 1.324 146 I HN 0.392 nan 8.210 nan 0.000 0.481 147 Y N 6.142 126.464 120.300 0.036 0.000 2.570 147 Y HA 0.981 5.531 4.550 -0.001 0.000 0.345 147 Y C -2.723 173.207 175.900 0.050 0.000 1.014 147 Y CA -2.814 55.313 58.100 0.046 0.000 1.063 147 Y CB 0.080 38.574 38.460 0.058 0.000 1.272 147 Y HN 0.305 nan 8.280 nan 0.000 0.477 148 P HA 0.092 nan 4.420 nan 0.000 0.269 148 P C -0.796 176.633 177.300 0.215 0.000 1.217 148 P CA -0.222 62.962 63.100 0.141 0.000 0.783 148 P CB 1.401 33.182 31.700 0.136 0.000 0.898 149 V N 2.358 122.347 119.914 0.126 0.000 2.427 149 V HA 0.222 4.342 4.120 -0.001 0.000 0.286 149 V C -0.229 175.951 176.094 0.144 0.000 1.034 149 V CA -0.486 61.887 62.300 0.120 0.000 0.893 149 V CB 1.292 33.121 31.823 0.010 0.000 0.982 149 V HN 0.641 nan 8.190 nan 0.000 0.452 150 W N 4.805 126.013 121.300 -0.152 0.000 2.417 150 W HA 0.570 5.230 4.660 -0.001 0.000 0.317 150 W C 0.370 176.770 176.519 -0.199 0.000 1.121 150 W CA -0.312 56.825 57.345 -0.348 0.000 1.208 150 W CB 1.624 30.628 29.460 -0.759 0.000 1.253 150 W HN 0.553 nan 8.180 nan 0.000 0.533 151 S N 3.433 118.657 115.700 -0.792 0.000 2.512 151 S HA 0.313 4.783 4.470 -0.001 0.000 0.161 151 S C 0.010 173.934 174.600 -1.126 0.000 1.383 151 S CA -0.394 57.339 58.200 -0.779 0.000 1.248 151 S CB 0.408 63.393 63.200 -0.359 0.000 1.488 151 S HN 0.809 nan 8.310 nan 0.000 0.382 152 G N 0.668 108.149 108.800 -2.198 0.000 3.502 152 G HA2 0.314 4.274 3.960 -0.001 0.000 0.267 152 G HA3 0.314 4.274 3.960 -0.001 0.000 0.267 152 G C 0.717 175.150 174.900 -0.779 0.000 1.090 152 G CA -0.232 44.080 45.100 -1.313 0.000 0.795 152 G HN 0.518 nan 8.290 nan 0.000 0.535 153 L N 1.073 121.884 121.223 -0.686 0.000 2.109 153 L HA 0.190 4.529 4.340 -0.001 0.000 0.207 153 L C -0.068 176.711 176.870 -0.152 0.000 1.086 153 L CA 1.596 56.301 54.840 -0.224 0.000 0.760 153 L CB -0.469 41.447 42.059 -0.238 0.000 0.910 153 L HN -0.009 nan 8.230 nan 0.000 0.437 154 P HA -0.173 nan 4.420 nan 0.000 0.215 154 P C 1.844 179.101 177.300 -0.072 0.000 1.163 154 P CA 2.053 65.088 63.100 -0.107 0.000 0.894 154 P CB -0.062 31.565 31.700 -0.121 0.000 0.791 155 S N -0.655 114.986 115.700 -0.098 0.000 2.370 155 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 155 S C 1.815 176.402 174.600 -0.022 0.000 1.033 155 S CA 1.081 59.251 58.200 -0.050 0.000 1.011 155 S CB -1.178 61.985 63.200 -0.063 0.000 0.852 155 S HN 0.129 nan 8.310 nan 0.000 0.457 156 L N 0.732 121.913 121.223 -0.069 0.000 2.353 156 L HA -0.086 4.254 4.340 -0.001 0.000 0.220 156 L C 2.174 179.106 176.870 0.103 0.000 1.133 156 L CA 1.055 55.834 54.840 -0.102 0.000 0.798 156 L CB -0.348 41.594 42.059 -0.195 0.000 0.922 156 L HN 0.390 nan 8.230 nan 0.000 0.445 157 Q N -1.263 118.575 119.800 0.064 0.000 2.281 157 Q HA 0.181 4.521 4.340 -0.001 0.000 0.215 157 Q C 0.504 176.546 176.000 0.070 0.000 0.867 157 Q CA -0.338 55.513 55.803 0.080 0.000 0.940 157 Q CB 0.661 29.426 28.738 0.046 0.000 1.111 157 Q HN 0.399 nan 8.270 nan 0.000 0.513 158 M N 0.178 119.816 119.600 0.063 0.000 2.248 158 M HA -0.106 4.374 4.480 -0.001 0.000 0.343 158 M C 1.042 177.384 176.300 0.070 0.000 1.243 158 M CA 0.093 55.427 55.300 0.057 0.000 1.025 158 M CB 0.734 33.370 32.600 0.060 0.000 1.759 158 M HN 0.222 nan 8.290 nan 0.000 0.452 159 A N 2.358 125.210 122.820 0.054 0.000 1.930 159 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 159 A C 0.732 178.350 177.584 0.057 0.000 1.176 159 A CA 0.813 52.881 52.037 0.052 0.000 0.632 159 A CB -0.304 18.719 19.000 0.040 0.000 0.819 159 A HN 0.836 nan 8.150 nan 0.000 0.445 160 D N 0.589 121.023 120.400 0.057 0.000 2.455 160 D HA -0.048 4.592 4.640 -0.001 0.000 0.265 160 D C 1.143 177.495 176.300 0.088 0.000 1.284 160 D CA 0.335 54.375 54.000 0.066 0.000 0.944 160 D CB 0.211 41.048 40.800 0.063 0.000 1.121 160 D HN 0.466 nan 8.370 nan 0.000 0.525 161 E N 3.291 123.542 120.200 0.085 0.000 2.070 161 E HA -0.310 4.040 4.350 -0.001 0.000 0.197 161 E C 1.410 178.088 176.600 0.131 0.000 1.004 161 E CA 1.468 57.925 56.400 0.095 0.000 0.805 161 E CB 0.108 29.857 29.700 0.082 0.000 0.744 161 E HN 0.808 nan 8.360 nan 0.000 0.451 162 E N -0.166 120.133 120.200 0.164 0.000 2.110 162 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 162 E C 2.139 178.915 176.600 0.292 0.000 0.988 162 E CA 1.458 58.025 56.400 0.278 0.000 0.804 162 E CB -0.079 29.775 29.700 0.256 0.000 0.745 162 E HN 0.025 nan 8.360 nan 0.000 0.458 163 S N 0.237 116.051 115.700 0.191 0.000 2.368 163 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 163 S C 1.856 176.560 174.600 0.173 0.000 1.030 163 S CA 1.201 59.503 58.200 0.169 0.000 0.999 163 S CB -0.302 62.964 63.200 0.110 0.000 0.844 163 S HN 0.297 nan 8.310 nan 0.000 0.459 164 R N 0.903 121.502 120.500 0.164 0.000 2.080 164 R HA -0.056 4.284 4.340 -0.001 0.000 0.236 164 R C 2.171 178.644 176.300 0.288 0.000 1.137 164 R CA 1.425 57.654 56.100 0.215 0.000 0.943 164 R CB -0.482 29.936 30.300 0.196 0.000 0.846 164 R HN 0.351 nan 8.270 nan 0.000 0.431 165 L N 0.180 121.499 121.223 0.158 0.000 2.127 165 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 165 L C 2.622 179.522 176.870 0.050 0.000 1.089 165 L CA 1.487 56.355 54.840 0.048 0.000 0.757 165 L CB -0.434 41.446 42.059 -0.299 0.000 0.899 165 L HN 0.342 nan 8.230 nan 0.000 0.434 166 S N -0.490 115.286 115.700 0.127 0.000 2.436 166 S HA -0.028 4.442 4.470 -0.001 0.000 0.228 166 S C 2.093 176.857 174.600 0.274 0.000 1.014 166 S CA 0.834 59.199 58.200 0.274 0.000 0.950 166 S CB 0.112 63.587 63.200 0.458 0.000 0.784 166 S HN 0.405 nan 8.310 nan 0.000 0.504 167 A N 0.400 123.343 122.820 0.204 0.000 1.858 167 A HA 0.003 4.323 4.320 -0.001 0.000 0.216 167 A C 1.892 179.512 177.584 0.061 0.000 1.190 167 A CA 1.524 53.624 52.037 0.106 0.000 0.617 167 A CB -1.219 17.790 19.000 0.015 0.000 0.827 167 A HN 0.656 nan 8.150 nan 0.000 0.443 168 Y N -2.135 118.204 120.300 0.065 0.000 2.181 168 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 168 Y C 2.352 178.149 175.900 -0.172 0.000 1.146 168 Y CA 2.010 60.048 58.100 -0.103 0.000 1.164 168 Y CB -0.606 37.711 38.460 -0.239 0.000 0.982 168 Y HN 0.507 nan 8.280 nan 0.000 0.515 169 Y N 0.789 121.131 120.300 0.070 0.000 2.114 169 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 169 Y C 2.513 178.566 175.900 0.255 0.000 1.143 169 Y CA 1.909 60.133 58.100 0.206 0.000 1.135 169 Y CB -0.624 38.034 38.460 0.330 0.000 0.980 169 Y HN 0.155 nan 8.280 nan 0.000 0.499 170 N N 0.475 119.425 118.700 0.415 0.000 2.061 170 N HA -0.268 4.472 4.740 -0.001 0.000 0.193 170 N C 1.975 177.642 175.510 0.262 0.000 1.030 170 N CA 1.944 55.185 53.050 0.318 0.000 0.856 170 N CB -0.649 37.997 38.487 0.266 0.000 1.023 170 N HN 0.560 nan 8.380 nan 0.000 0.424 171 L N 0.070 121.418 121.223 0.207 0.000 1.989 171 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 171 L C 2.007 178.973 176.870 0.159 0.000 1.071 171 L CA 1.252 56.225 54.840 0.221 0.000 0.749 171 L CB -0.281 41.849 42.059 0.118 0.000 0.890 171 L HN 0.314 nan 8.230 nan 0.000 0.431 172 L N -1.203 120.045 121.223 0.040 0.000 2.141 172 L HA -0.243 4.097 4.340 -0.001 0.000 0.209 172 L C 2.547 179.348 176.870 -0.114 0.000 1.094 172 L CA 1.273 56.112 54.840 -0.002 0.000 0.763 172 L CB -0.976 41.100 42.059 0.030 0.000 0.908 172 L HN 0.444 nan 8.230 nan 0.000 0.437 173 H N -0.337 118.573 119.070 -0.267 0.000 2.353 173 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 173 H C 2.316 177.461 175.328 -0.306 0.000 1.090 173 H CA 2.141 57.832 56.048 -0.595 0.000 1.327 173 H CB -0.095 29.423 29.762 -0.406 0.000 1.383 173 H HN 0.263 nan 8.280 nan 0.000 0.508 174 c N -0.163 118.413 118.600 -0.040 0.000 2.457 174 c HA -0.016 4.554 4.570 -0.001 0.000 0.278 174 c C 2.768 176.825 174.090 -0.056 0.000 1.309 174 c CA 0.668 57.050 56.329 0.089 0.000 1.735 174 c CB -1.078 41.702 42.510 0.449 0.000 1.992 174 c HN 0.658 nan 8.230 nan 0.000 0.493 175 L N 1.677 122.746 121.223 -0.256 0.000 2.056 175 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 175 L C 2.692 179.225 176.870 -0.562 0.000 1.078 175 L CA 1.896 56.263 54.840 -0.788 0.000 0.749 175 L CB -0.844 40.827 42.059 -0.647 0.000 0.901 175 L HN 0.285 nan 8.230 nan 0.000 0.433 176 R N -0.466 119.771 120.500 -0.438 0.000 2.083 176 R HA -0.231 4.109 4.340 -0.001 0.000 0.237 176 R C 2.568 178.650 176.300 -0.364 0.000 1.137 176 R CA 1.856 57.718 56.100 -0.397 0.000 0.951 176 R CB -0.395 29.615 30.300 -0.483 0.000 0.851 176 R HN 0.412 nan 8.270 nan 0.000 0.434 177 R N 0.290 120.532 120.500 -0.430 0.000 2.097 177 R HA -0.181 4.158 4.340 -0.001 0.000 0.236 177 R C 1.585 177.764 176.300 -0.202 0.000 1.135 177 R CA 2.375 58.285 56.100 -0.317 0.000 0.934 177 R CB -0.419 29.679 30.300 -0.337 0.000 0.846 177 R HN 0.264 nan 8.270 nan 0.000 0.431 178 D N -0.129 120.152 120.400 -0.199 0.000 2.144 178 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 178 D C 2.064 178.213 176.300 -0.251 0.000 0.984 178 D CA 1.861 55.765 54.000 -0.160 0.000 0.834 178 D CB -0.182 40.596 40.800 -0.036 0.000 0.955 178 D HN 0.409 nan 8.370 nan 0.000 0.465 179 S N -0.534 114.958 115.700 -0.347 0.000 2.402 179 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 179 S C 1.945 176.415 174.600 -0.217 0.000 1.021 179 S CA 0.892 58.917 58.200 -0.292 0.000 0.974 179 S CB -0.509 62.495 63.200 -0.326 0.000 0.800 179 S HN 0.364 nan 8.310 nan 0.000 0.484 180 H N 2.157 121.067 119.070 -0.266 0.000 2.321 180 H HA 0.041 4.597 4.556 -0.000 0.000 0.300 180 H C 2.167 177.340 175.328 -0.259 0.000 1.087 180 H CA 1.904 57.816 56.048 -0.227 0.000 1.319 180 H CB -0.364 29.273 29.762 -0.209 0.000 1.379 180 H HN 0.453 nan 8.280 nan 0.000 0.501 181 K N 0.293 120.601 120.400 -0.154 0.000 2.044 181 K HA -0.139 4.180 4.320 -0.001 0.000 0.210 181 K C 2.514 178.715 176.600 -0.664 0.000 1.049 181 K CA 1.727 57.744 56.287 -0.449 0.000 0.927 181 K CB -0.127 32.149 32.500 -0.373 0.000 0.713 181 K HN 0.240 nan 8.250 nan 0.000 0.443 182 I N 0.972 121.330 120.570 -0.352 0.000 2.226 182 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 182 I C 2.155 178.173 176.117 -0.164 0.000 1.100 182 I CA 1.555 62.741 61.300 -0.190 0.000 1.374 182 I CB -0.270 37.668 38.000 -0.104 0.000 1.057 182 I HN 0.307 nan 8.210 nan 0.000 0.413 183 D N 0.665 120.935 120.400 -0.216 0.000 2.084 183 D HA -0.220 4.420 4.640 -0.001 0.000 0.196 183 D C 1.924 178.124 176.300 -0.167 0.000 0.985 183 D CA 1.738 55.633 54.000 -0.174 0.000 0.826 183 D CB -0.177 40.476 40.800 -0.245 0.000 0.978 183 D HN 0.219 nan 8.370 nan 0.000 0.456 184 N N -1.970 116.566 118.700 -0.273 0.000 2.069 184 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 184 N C 1.473 177.007 175.510 0.040 0.000 1.031 184 N CA 0.955 53.922 53.050 -0.138 0.000 0.852 184 N CB -0.073 38.338 38.487 -0.127 0.000 1.018 184 N HN 0.166 nan 8.380 nan 0.000 0.423 185 Y N 0.382 120.644 120.300 -0.063 0.000 2.274 185 Y HA -0.093 4.456 4.550 -0.001 0.000 0.290 185 Y C 1.960 177.704 175.900 -0.261 0.000 1.145 185 Y CA 0.378 58.372 58.100 -0.177 0.000 1.203 185 Y CB -0.807 37.525 38.460 -0.213 0.000 0.984 185 Y HN 0.170 nan 8.280 nan 0.000 0.533 186 L N 0.392 121.636 121.223 0.034 0.000 2.072 186 L HA -0.121 4.219 4.340 -0.001 0.000 0.205 186 L C 2.131 179.027 176.870 0.043 0.000 1.079 186 L CA 1.667 56.540 54.840 0.054 0.000 0.752 186 L CB -0.635 41.470 42.059 0.077 0.000 0.906 186 L HN -0.022 nan 8.230 nan 0.000 0.436 187 K N -0.736 119.673 120.400 0.016 0.000 2.044 187 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 187 K C 2.097 178.676 176.600 -0.035 0.000 1.049 187 K CA 1.887 58.168 56.287 -0.009 0.000 0.927 187 K CB -0.410 32.086 32.500 -0.007 0.000 0.713 187 K HN 0.286 nan 8.250 nan 0.000 0.443 188 L N 0.662 121.880 121.223 -0.009 0.000 2.042 188 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 188 L C 2.290 179.123 176.870 -0.061 0.000 1.076 188 L CA 1.203 56.044 54.840 0.001 0.000 0.749 188 L CB -0.281 41.827 42.059 0.082 0.000 0.893 188 L HN 0.195 nan 8.230 nan 0.000 0.432 189 L N -0.612 120.529 121.223 -0.137 0.000 2.109 189 L HA -0.213 4.127 4.340 -0.001 0.000 0.207 189 L C 2.608 179.253 176.870 -0.376 0.000 1.086 189 L CA 1.100 55.841 54.840 -0.165 0.000 0.760 189 L CB -0.424 41.575 42.059 -0.099 0.000 0.910 189 L HN 0.199 nan 8.230 nan 0.000 0.437 190 K N -0.289 119.786 120.400 -0.543 0.000 2.044 190 K HA -0.226 4.093 4.320 -0.001 0.000 0.210 190 K C 2.199 178.599 176.600 -0.333 0.000 1.049 190 K CA 2.060 57.859 56.287 -0.814 0.000 0.927 190 K CB -0.211 32.011 32.500 -0.462 0.000 0.713 190 K HN 0.355 nan 8.250 nan 0.000 0.443 191 c N 0.051 118.569 118.600 -0.136 0.000 2.446 191 c HA 0.008 4.577 4.570 -0.001 0.000 0.277 191 c C 2.694 176.780 174.090 -0.007 0.000 1.275 191 c CA 0.708 57.037 56.329 0.001 0.000 1.727 191 c CB -0.868 41.631 42.510 -0.018 0.000 2.010 191 c HN 0.584 nan 8.230 nan 0.000 0.486 192 R N 1.062 121.534 120.500 -0.047 0.000 2.088 192 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 192 R C 1.989 178.253 176.300 -0.061 0.000 1.136 192 R CA 1.976 58.060 56.100 -0.027 0.000 0.926 192 R CB -0.466 29.835 30.300 0.002 0.000 0.837 192 R HN 0.469 nan 8.270 nan 0.000 0.429 193 I N 0.078 120.573 120.570 -0.126 0.000 2.179 193 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 193 I C 2.192 178.213 176.117 -0.161 0.000 1.088 193 I CA 1.485 62.714 61.300 -0.119 0.000 1.357 193 I CB -0.110 37.828 38.000 -0.103 0.000 1.051 193 I HN 0.281 nan 8.210 nan 0.000 0.409 194 I N -1.002 119.406 120.570 -0.270 0.000 2.703 194 I HA -0.146 4.023 4.170 -0.001 0.000 0.259 194 I C 1.504 177.320 176.117 -0.503 0.000 1.151 194 I CA 0.872 61.936 61.300 -0.393 0.000 1.470 194 I CB -0.079 37.604 38.000 -0.527 0.000 1.112 194 I HN 0.258 nan 8.210 nan 0.000 0.437 195 H N -0.002 119.013 119.070 -0.091 0.000 2.581 195 H HA 0.198 4.753 4.556 -0.001 0.000 0.275 195 H C 0.110 175.412 175.328 -0.045 0.000 1.126 195 H CA -0.167 55.844 56.048 -0.061 0.000 1.097 195 H CB 0.046 29.770 29.762 -0.064 0.000 1.626 195 H HN 0.173 nan 8.280 nan 0.000 0.565 196 N N 2.343 121.057 118.700 0.023 0.000 2.708 196 N HA -0.279 4.461 4.740 -0.001 0.000 0.251 196 N C -0.492 175.038 175.510 0.034 0.000 1.017 196 N CA 0.798 53.860 53.050 0.020 0.000 0.742 196 N CB -1.410 37.085 38.487 0.013 0.000 0.943 196 N HN 0.416 nan 8.380 nan 0.000 0.539 197 N N -1.122 117.603 118.700 0.041 0.000 2.725 197 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 197 N C -1.101 174.423 175.510 0.023 0.000 1.103 197 N CA 1.060 54.128 53.050 0.029 0.000 0.707 197 N CB -1.326 37.175 38.487 0.024 0.000 1.043 197 N HN 0.642 nan 8.380 nan 0.000 0.553 198 N N -0.104 118.619 118.700 0.038 0.000 2.660 198 N HA 0.136 4.875 4.740 -0.001 0.000 0.316 198 N C 0.071 175.561 175.510 -0.032 0.000 1.774 198 N CA -0.260 52.798 53.050 0.013 0.000 0.946 198 N CB 0.349 38.853 38.487 0.028 0.000 1.322 198 N HN 0.201 nan 8.380 nan 0.000 0.492 199 c N 0.000 118.546 118.600 -0.090 0.000 2.653 199 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 199 c CA 0.000 56.179 56.329 -0.250 0.000 1.963 199 c CB 0.000 42.382 42.510 -0.213 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568