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 3bik_1_A DATA FIRST_RESID 18 DATA SEQUENCE AFTVTVPKDL YVVEYGSNMT IEcKFPVEKQ LDLAALIVYW EMEDKNIIQF DATA SEQUENCE VHGEEDLKVQ HSSYRQRARL LKDQLSLGNA ALQITDVKLQ DAGVYRcMIS DATA SEQUENCE YGGADYKRIT VKVNAPYNKI NQRILVVDPV TSEHELTcQA EGYPKAEVIW DATA SEQUENCE TSSDHQVLSG KTTTTNSKRE EKLFNVTSTL RINTTTNEIF YcTFRRLDPE DATA SEQUENCE ENHTAELVIP EL 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.646 177.584 0.103 0.000 1.274 18 A CA 0.000 52.086 52.037 0.082 0.000 0.836 18 A CB 0.000 19.047 19.000 0.078 0.000 0.831 19 F N 2.169 122.138 119.950 0.032 0.000 2.541 19 F HA 0.480 5.006 4.527 -0.001 0.000 0.378 19 F C 0.958 176.782 175.800 0.040 0.000 1.068 19 F CA 1.749 59.781 58.000 0.053 0.000 1.199 19 F CB 0.594 39.626 39.000 0.055 0.000 1.091 19 F HN 0.861 nan 8.300 nan 0.000 0.555 20 T N 3.468 117.719 114.554 -0.504 0.000 2.903 20 T HA 0.727 5.077 4.350 -0.000 0.000 0.299 20 T C -1.138 173.276 174.700 -0.477 0.000 1.093 20 T CA -0.937 60.963 62.100 -0.334 0.000 1.002 20 T CB 1.341 70.119 68.868 -0.149 0.000 1.127 20 T HN 0.341 nan 8.240 nan 0.000 0.488 21 V N 1.727 121.505 119.914 -0.227 0.000 2.630 21 V HA 0.703 4.822 4.120 -0.000 0.000 0.305 21 V C 0.268 176.318 176.094 -0.073 0.000 1.046 21 V CA -0.548 61.679 62.300 -0.121 0.000 0.934 21 V CB 1.992 33.806 31.823 -0.015 0.000 1.003 21 V HN 1.176 nan 8.190 nan 0.000 0.451 22 T N 2.749 117.285 114.554 -0.031 0.000 2.863 22 T HA 0.574 4.923 4.350 -0.000 0.000 0.285 22 T C -0.787 173.928 174.700 0.026 0.000 1.009 22 T CA -0.372 61.718 62.100 -0.016 0.000 0.989 22 T CB 1.840 70.692 68.868 -0.027 0.000 1.004 22 T HN 0.327 nan 8.240 nan 0.000 0.455 23 V N 5.427 125.360 119.914 0.031 0.000 2.305 23 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 23 V C -1.448 174.674 176.094 0.046 0.000 1.020 23 V CA -1.543 60.799 62.300 0.070 0.000 0.811 23 V CB 1.258 33.136 31.823 0.093 0.000 1.031 23 V HN 0.729 nan 8.190 nan 0.000 0.439 24 P HA -0.197 nan 4.420 nan 0.000 0.222 24 P C 0.071 177.358 177.300 -0.021 0.000 1.155 24 P CA 1.534 64.642 63.100 0.014 0.000 0.890 24 P CB 0.082 31.803 31.700 0.034 0.000 0.790 25 K N -2.143 118.243 120.400 -0.023 0.000 2.565 25 K HA 0.268 4.588 4.320 -0.000 0.000 0.251 25 K C -0.579 176.003 176.600 -0.030 0.000 0.956 25 K CA -0.758 55.463 56.287 -0.110 0.000 0.809 25 K CB 1.779 34.090 32.500 -0.316 0.000 1.267 25 K HN -0.326 nan 8.250 nan 0.000 0.438 26 D N 1.241 121.639 120.400 -0.004 0.000 2.219 26 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 26 D C 0.137 176.494 176.300 0.094 0.000 0.970 26 D CA 1.047 55.086 54.000 0.064 0.000 0.851 26 D CB 0.198 41.024 40.800 0.044 0.000 0.943 26 D HN 0.325 nan 8.370 nan 0.000 0.488 27 L N 0.322 121.543 121.223 -0.002 0.000 2.439 27 L HA 0.301 4.641 4.340 -0.000 0.000 0.270 27 L C -1.881 174.931 176.870 -0.097 0.000 0.972 27 L CA -0.810 54.049 54.840 0.032 0.000 0.836 27 L CB 1.559 43.629 42.059 0.018 0.000 1.255 27 L HN -0.264 nan 8.230 nan 0.000 0.404 28 Y N 4.051 124.355 120.300 0.006 0.000 2.341 28 Y HA 0.643 5.193 4.550 -0.001 0.000 0.337 28 Y C -0.140 175.764 175.900 0.007 0.000 1.014 28 Y CA -0.756 57.337 58.100 -0.011 0.000 1.111 28 Y CB 2.071 40.499 38.460 -0.053 0.000 1.194 28 Y HN 0.299 nan 8.280 nan 0.000 0.462 29 V N 5.150 125.141 119.914 0.128 0.000 2.370 29 V HA 0.534 4.654 4.120 -0.000 0.000 0.283 29 V C -0.571 175.586 176.094 0.104 0.000 1.023 29 V CA -0.730 61.634 62.300 0.107 0.000 0.857 29 V CB 1.377 33.244 31.823 0.073 0.000 0.985 29 V HN 0.534 nan 8.190 nan 0.000 0.443 30 V N 4.020 123.994 119.914 0.100 0.000 2.656 30 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 30 V C -0.031 176.111 176.094 0.080 0.000 1.051 30 V CA -0.883 61.462 62.300 0.074 0.000 0.893 30 V CB 2.201 34.048 31.823 0.041 0.000 0.999 30 V HN 0.770 nan 8.190 nan 0.000 0.426 31 E N 1.726 121.967 120.200 0.069 0.000 2.354 31 E HA 0.136 4.486 4.350 -0.000 0.000 0.269 31 E C -0.877 175.781 176.600 0.097 0.000 1.036 31 E CA -0.323 56.133 56.400 0.093 0.000 0.876 31 E CB 1.141 30.887 29.700 0.076 0.000 1.009 31 E HN 0.615 nan 8.360 nan 0.000 0.416 32 Y N 1.129 121.431 120.300 0.002 0.000 2.721 32 Y HA 0.061 4.611 4.550 -0.000 0.000 0.329 32 Y C 1.218 177.104 175.900 -0.023 0.000 1.211 32 Y CA 1.755 59.843 58.100 -0.020 0.000 1.512 32 Y CB 0.178 38.618 38.460 -0.033 0.000 1.249 32 Y HN 0.754 nan 8.280 nan 0.000 0.549 33 G N 3.084 111.608 108.800 -0.459 0.000 2.131 33 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 33 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 33 G C -0.001 174.804 174.900 -0.157 0.000 0.990 33 G CA 0.120 45.022 45.100 -0.330 0.000 0.671 33 G HN 0.737 nan 8.290 nan 0.000 0.521 34 S N 0.038 115.662 115.700 -0.126 0.000 2.713 34 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 34 S C 0.273 174.820 174.600 -0.089 0.000 1.161 34 S CA -0.730 57.425 58.200 -0.076 0.000 0.999 34 S CB 0.896 64.073 63.200 -0.038 0.000 1.039 34 S HN 0.380 nan 8.310 nan 0.000 0.548 35 N N 1.493 120.151 118.700 -0.071 0.000 2.509 35 N HA 0.445 5.185 4.740 -0.000 0.000 0.287 35 N C -0.728 174.729 175.510 -0.089 0.000 1.121 35 N CA -0.132 52.870 53.050 -0.081 0.000 0.977 35 N CB 0.935 39.382 38.487 -0.067 0.000 1.167 35 N HN 0.564 nan 8.380 nan 0.000 0.476 36 M N 0.601 120.124 119.600 -0.128 0.000 2.326 36 M HA 0.321 4.801 4.480 -0.000 0.000 0.292 36 M C -1.466 174.689 176.300 -0.240 0.000 1.081 36 M CA -0.397 54.795 55.300 -0.179 0.000 0.919 36 M CB 1.476 33.944 32.600 -0.220 0.000 1.634 36 M HN 0.302 nan 8.290 nan 0.000 0.451 37 T N 6.462 120.866 114.554 -0.249 0.000 2.833 37 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 37 T C -0.395 174.049 174.700 -0.427 0.000 1.015 37 T CA -0.562 61.367 62.100 -0.284 0.000 0.963 37 T CB 0.279 69.058 68.868 -0.148 0.000 0.955 37 T HN 0.651 nan 8.240 nan 0.000 0.449 38 I N 0.179 120.381 120.570 -0.613 0.000 2.412 38 I HA 0.760 4.930 4.170 -0.000 0.000 0.296 38 I C -0.399 175.560 176.117 -0.262 0.000 0.987 38 I CA -0.800 60.079 61.300 -0.702 0.000 1.180 38 I CB 1.647 39.071 38.000 -0.959 0.000 1.340 38 I HN 0.379 nan 8.210 nan 0.000 0.455 39 E N 4.854 125.105 120.200 0.084 0.000 2.238 39 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 39 E C -1.681 175.125 176.600 0.344 0.000 0.887 39 E CA -0.740 55.797 56.400 0.229 0.000 0.769 39 E CB 2.436 32.230 29.700 0.158 0.000 1.187 39 E HN 0.644 nan 8.360 nan 0.000 0.416 40 c N 3.132 121.951 118.600 0.366 0.000 2.396 40 c HA 0.422 4.992 4.570 -0.000 0.000 0.321 40 c C -0.602 173.622 174.090 0.222 0.000 1.233 40 c CA -1.124 55.346 56.329 0.234 0.000 1.440 40 c CB 0.534 43.108 42.510 0.106 0.000 2.110 40 c HN 0.532 nan 8.230 nan 0.000 0.473 41 K N 2.961 123.448 120.400 0.145 0.000 2.110 41 K HA 0.735 5.054 4.320 -0.000 0.000 0.263 41 K C -0.682 176.010 176.600 0.153 0.000 0.975 41 K CA -0.140 56.200 56.287 0.087 0.000 0.895 41 K CB 1.309 33.806 32.500 -0.005 0.000 1.060 41 K HN 0.729 nan 8.250 nan 0.000 0.448 42 F N -0.861 119.051 119.950 -0.064 0.000 2.613 42 F HA 0.585 5.112 4.527 -0.000 0.000 0.310 42 F C -2.846 172.912 175.800 -0.069 0.000 1.085 42 F CA -2.921 55.009 58.000 -0.117 0.000 0.945 42 F CB 1.158 40.158 39.000 -0.000 0.000 1.298 42 F HN 0.192 nan 8.300 nan 0.000 0.455 43 P HA 0.352 nan 4.420 nan 0.000 0.276 43 P C -1.108 176.260 177.300 0.112 0.000 1.235 43 P CA -0.287 62.814 63.100 0.001 0.000 0.772 43 P CB 1.532 33.252 31.700 0.033 0.000 0.871 44 V N 3.350 123.264 119.914 -0.000 0.000 2.686 44 V HA 0.240 4.360 4.120 -0.000 0.000 0.306 44 V C 0.250 176.384 176.094 0.067 0.000 1.065 44 V CA -0.732 61.610 62.300 0.070 0.000 0.894 44 V CB 1.930 33.670 31.823 -0.138 0.000 1.004 44 V HN 0.579 nan 8.190 nan 0.000 0.424 45 E N 3.620 123.899 120.200 0.132 0.000 2.280 45 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 45 E C 0.790 177.433 176.600 0.072 0.000 1.088 45 E CA -0.738 55.712 56.400 0.083 0.000 0.915 45 E CB 1.517 31.270 29.700 0.088 0.000 1.141 45 E HN 0.489 nan 8.360 nan 0.000 0.433 46 K N 0.041 120.469 120.400 0.047 0.000 2.170 46 K HA -0.335 3.985 4.320 -0.000 0.000 0.217 46 K C 0.760 177.390 176.600 0.050 0.000 0.877 46 K CA 2.537 58.848 56.287 0.040 0.000 0.997 46 K CB -0.234 32.287 32.500 0.036 0.000 0.964 46 K HN 0.735 nan 8.250 nan 0.000 0.519 47 Q N 0.936 120.780 119.800 0.073 0.000 2.309 47 Q HA 0.265 4.605 4.340 -0.000 0.000 0.264 47 Q C -1.120 174.965 176.000 0.143 0.000 1.008 47 Q CA -0.706 55.149 55.803 0.087 0.000 0.853 47 Q CB 1.722 30.505 28.738 0.076 0.000 1.314 47 Q HN 0.291 nan 8.270 nan 0.000 0.448 48 L N 2.819 124.126 121.223 0.141 0.000 2.290 48 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 48 L C -0.591 176.431 176.870 0.254 0.000 1.078 48 L CA 0.210 55.175 54.840 0.208 0.000 0.815 48 L CB 0.882 43.004 42.059 0.104 0.000 1.162 48 L HN 0.664 nan 8.230 nan 0.000 0.435 49 D N 4.313 124.962 120.400 0.415 0.000 2.441 49 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 49 D C 0.976 177.491 176.300 0.360 0.000 1.156 49 D CA 0.109 54.303 54.000 0.322 0.000 0.896 49 D CB 0.578 41.511 40.800 0.221 0.000 1.028 49 D HN 0.616 nan 8.370 nan 0.000 0.509 50 L N 2.797 124.167 121.223 0.244 0.000 2.217 50 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 50 L C 2.255 179.241 176.870 0.194 0.000 1.107 50 L CA 0.889 55.868 54.840 0.232 0.000 0.783 50 L CB -0.122 42.062 42.059 0.208 0.000 0.919 50 L HN 0.427 nan 8.230 nan 0.000 0.442 51 A N -0.519 122.407 122.820 0.176 0.000 2.239 51 A HA 0.147 4.466 4.320 -0.000 0.000 0.209 51 A C 2.132 179.774 177.584 0.097 0.000 1.171 51 A CA 1.339 53.486 52.037 0.185 0.000 0.768 51 A CB -0.357 18.750 19.000 0.177 0.000 0.790 51 A HN 0.390 nan 8.150 nan 0.000 0.478 52 A N -1.435 121.449 122.820 0.107 0.000 2.211 52 A HA 0.492 4.811 4.320 -0.000 0.000 0.208 52 A C 0.550 178.198 177.584 0.106 0.000 1.250 52 A CA -0.123 51.945 52.037 0.052 0.000 0.935 52 A CB -0.085 18.910 19.000 -0.009 0.000 0.982 52 A HN 0.513 nan 8.150 nan 0.000 0.490 53 L N 1.339 122.705 121.223 0.239 0.000 2.367 53 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 53 L C -0.812 176.099 176.870 0.067 0.000 1.129 53 L CA 0.320 55.283 54.840 0.206 0.000 0.839 53 L CB 0.411 42.559 42.059 0.149 0.000 1.133 53 L HN 0.260 nan 8.230 nan 0.000 0.453 54 I N 5.750 126.314 120.570 -0.011 0.000 2.478 54 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 54 I C -1.003 175.101 176.117 -0.021 0.000 1.042 54 I CA -0.756 60.546 61.300 0.002 0.000 1.067 54 I CB 1.983 39.945 38.000 -0.063 0.000 1.233 54 I HN 0.257 nan 8.210 nan 0.000 0.431 55 V N 6.192 126.156 119.914 0.082 0.000 2.555 55 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 55 V C -1.244 174.937 176.094 0.146 0.000 1.038 55 V CA -0.853 61.458 62.300 0.018 0.000 0.887 55 V CB 1.882 33.696 31.823 -0.016 0.000 0.991 55 V HN 0.588 nan 8.190 nan 0.000 0.434 56 Y N 3.742 123.963 120.300 -0.132 0.000 2.332 56 Y HA 0.616 5.166 4.550 0.000 0.000 0.325 56 Y C -1.658 174.126 175.900 -0.192 0.000 1.054 56 Y CA -1.304 56.748 58.100 -0.080 0.000 1.119 56 Y CB 1.380 39.789 38.460 -0.085 0.000 1.168 56 Y HN 0.678 nan 8.280 nan 0.000 0.439 57 W N 5.922 126.956 121.300 -0.443 0.000 2.606 57 W HA 0.645 5.306 4.660 0.002 0.000 0.332 57 W C -0.307 175.802 176.519 -0.682 0.000 1.052 57 W CA -0.342 56.730 57.345 -0.455 0.000 1.223 57 W CB 1.709 31.045 29.460 -0.207 0.000 1.383 57 W HN 0.547 nan 8.180 nan 0.000 0.524 58 E N 3.654 123.692 120.200 -0.270 0.000 2.412 58 E HA 0.461 4.811 4.350 -0.000 0.000 0.279 58 E C -1.869 174.587 176.600 -0.240 0.000 0.984 58 E CA -0.769 55.424 56.400 -0.346 0.000 0.788 58 E CB 2.384 31.779 29.700 -0.508 0.000 1.277 58 E HN 0.580 nan 8.360 nan 0.000 0.455 59 M N 2.959 122.366 119.600 -0.321 0.000 2.277 59 M HA 0.209 4.689 4.480 -0.000 0.000 0.282 59 M C -1.164 174.983 176.300 -0.256 0.000 1.074 59 M CA 0.028 55.070 55.300 -0.430 0.000 0.954 59 M CB 1.351 33.441 32.600 -0.850 0.000 1.672 59 M HN 0.797 nan 8.290 nan 0.000 0.471 60 E N 2.372 122.463 120.200 -0.182 0.000 2.403 60 E HA -0.245 4.104 4.350 -0.000 0.000 0.241 60 E C -0.550 175.987 176.600 -0.104 0.000 1.201 60 E CA 1.029 57.359 56.400 -0.116 0.000 0.721 60 E CB -1.083 28.552 29.700 -0.107 0.000 1.245 60 E HN 0.896 nan 8.360 nan 0.000 0.392 61 D N -2.371 117.974 120.400 -0.093 0.000 2.946 61 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 61 D C -0.125 176.119 176.300 -0.093 0.000 1.068 61 D CA 1.704 55.667 54.000 -0.062 0.000 1.011 61 D CB -0.781 39.994 40.800 -0.042 0.000 1.105 61 D HN 0.428 nan 8.370 nan 0.000 0.425 62 K N 1.241 121.539 120.400 -0.171 0.000 2.379 62 K HA 0.159 4.479 4.320 -0.000 0.000 0.284 62 K C 0.506 177.010 176.600 -0.160 0.000 1.044 62 K CA -0.280 55.858 56.287 -0.250 0.000 0.974 62 K CB 0.700 33.030 32.500 -0.284 0.000 0.962 62 K HN 0.031 nan 8.250 nan 0.000 0.474 63 N N 4.512 123.184 118.700 -0.047 0.000 2.414 63 N HA 0.106 4.846 4.740 -0.000 0.000 0.256 63 N C 0.267 175.720 175.510 -0.094 0.000 1.029 63 N CA -0.037 53.014 53.050 0.003 0.000 0.948 63 N CB 0.635 39.211 38.487 0.148 0.000 1.102 63 N HN 0.546 nan 8.380 nan 0.000 0.496 64 I N 2.651 123.080 120.570 -0.234 0.000 2.685 64 I HA 0.132 4.302 4.170 -0.000 0.000 0.251 64 I C 0.329 176.397 176.117 -0.083 0.000 1.102 64 I CA 0.513 61.601 61.300 -0.353 0.000 1.442 64 I CB 0.208 37.922 38.000 -0.477 0.000 1.194 64 I HN 0.382 nan 8.210 nan 0.000 0.448 65 I N 1.301 121.890 120.570 0.033 0.000 2.533 65 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 65 I C -0.616 175.643 176.117 0.237 0.000 1.056 65 I CA -0.267 61.129 61.300 0.160 0.000 1.057 65 I CB 1.677 39.832 38.000 0.259 0.000 1.240 65 I HN 0.199 nan 8.210 nan 0.000 0.423 66 Q N 6.116 126.063 119.800 0.245 0.000 2.533 66 Q HA 0.382 4.722 4.340 -0.000 0.000 0.251 66 Q C -2.110 174.022 176.000 0.219 0.000 0.966 66 Q CA -0.421 55.535 55.803 0.255 0.000 0.714 66 Q CB 1.588 30.440 28.738 0.190 0.000 1.284 66 Q HN 0.536 nan 8.270 nan 0.000 0.478 67 F N 4.698 124.697 119.950 0.083 0.000 2.388 67 F HA 0.642 5.168 4.527 -0.001 0.000 0.358 67 F C -1.411 174.392 175.800 0.006 0.000 1.122 67 F CA -0.475 57.558 58.000 0.054 0.000 1.056 67 F CB 0.956 39.997 39.000 0.068 0.000 1.155 67 F HN 0.268 nan 8.300 nan 0.000 0.461 68 V N 4.837 124.607 119.914 -0.241 0.000 2.808 68 V HA 0.232 4.352 4.120 -0.000 0.000 0.308 68 V C -0.541 175.400 176.094 -0.254 0.000 1.099 68 V CA -1.096 61.073 62.300 -0.219 0.000 0.920 68 V CB 1.687 33.413 31.823 -0.162 0.000 1.014 68 V HN 0.821 nan 8.190 nan 0.000 0.425 69 H N 2.723 121.725 119.070 -0.114 0.000 2.741 69 H HA -0.182 4.374 4.556 -0.000 0.000 0.305 69 H C 1.386 176.610 175.328 -0.174 0.000 1.169 69 H CA 1.328 57.319 56.048 -0.096 0.000 1.144 69 H CB -0.921 28.794 29.762 -0.080 0.000 1.397 69 H HN 1.593 nan 8.280 nan 0.000 0.409 70 G N -0.831 107.850 108.800 -0.199 0.000 2.179 70 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 70 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 70 G C 0.049 174.567 174.900 -0.636 0.000 0.977 70 G CA 0.509 45.478 45.100 -0.217 0.000 0.641 70 G HN 0.594 nan 8.290 nan 0.000 0.533 71 E N -0.296 119.347 120.200 -0.929 0.000 2.367 71 E HA 0.457 4.807 4.350 -0.000 0.000 0.273 71 E C -0.769 175.453 176.600 -0.630 0.000 0.903 71 E CA -0.940 55.085 56.400 -0.624 0.000 0.764 71 E CB 1.713 31.274 29.700 -0.230 0.000 1.252 71 E HN 0.160 nan 8.360 nan 0.000 0.446 72 E N 1.942 122.026 120.200 -0.194 0.000 2.290 72 E HA -0.004 4.346 4.350 -0.000 0.000 0.277 72 E C -0.884 175.716 176.600 0.001 0.000 1.035 72 E CA -0.044 56.372 56.400 0.027 0.000 0.873 72 E CB 0.669 30.475 29.700 0.176 0.000 1.029 72 E HN 0.233 nan 8.360 nan 0.000 0.419 73 D N 6.094 126.507 120.400 0.023 0.000 2.494 73 D HA 0.038 4.678 4.640 -0.000 0.000 0.217 73 D C 0.592 176.921 176.300 0.048 0.000 1.153 73 D CA -0.270 53.745 54.000 0.024 0.000 0.954 73 D CB 0.428 41.242 40.800 0.023 0.000 1.034 73 D HN 0.455 nan 8.370 nan 0.000 0.518 74 L N 2.903 124.151 121.223 0.042 0.000 2.191 74 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 74 L C 2.261 179.158 176.870 0.044 0.000 1.103 74 L CA 1.050 55.919 54.840 0.049 0.000 0.769 74 L CB -0.652 41.429 42.059 0.038 0.000 0.908 74 L HN 0.323 nan 8.230 nan 0.000 0.438 75 K N -0.224 120.196 120.400 0.033 0.000 2.103 75 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 75 K C 2.033 178.657 176.600 0.040 0.000 1.048 75 K CA 0.993 57.298 56.287 0.029 0.000 0.930 75 K CB -0.222 32.290 32.500 0.019 0.000 0.716 75 K HN 0.249 nan 8.250 nan 0.000 0.444 76 V N 0.930 120.875 119.914 0.052 0.000 3.354 76 V HA -0.043 4.077 4.120 -0.000 0.000 0.258 76 V C 1.339 177.492 176.094 0.099 0.000 1.159 76 V CA 0.224 62.565 62.300 0.068 0.000 1.125 76 V CB -0.207 31.655 31.823 0.065 0.000 0.774 76 V HN 0.361 nan 8.190 nan 0.000 0.464 77 Q N 0.724 120.584 119.800 0.099 0.000 2.395 77 Q HA -0.053 4.287 4.340 -0.000 0.000 0.271 77 Q C 0.182 176.282 176.000 0.167 0.000 1.026 77 Q CA 0.033 55.912 55.803 0.127 0.000 0.900 77 Q CB 0.262 29.067 28.738 0.111 0.000 1.266 77 Q HN 0.546 nan 8.270 nan 0.000 0.430 78 H N 2.558 121.705 119.070 0.128 0.000 2.819 78 H HA -0.009 4.547 4.556 -0.000 0.000 0.303 78 H C 1.065 176.514 175.328 0.201 0.000 1.058 78 H CA 0.470 56.624 56.048 0.177 0.000 1.471 78 H CB 0.977 30.893 29.762 0.256 0.000 1.480 78 H HN 0.961 nan 8.280 nan 0.000 0.517 79 S N 3.041 118.607 115.700 -0.223 0.000 2.393 79 S HA -0.314 4.156 4.470 -0.000 0.000 0.235 79 S C 1.974 176.523 174.600 -0.086 0.000 1.061 79 S CA 1.789 59.902 58.200 -0.145 0.000 1.129 79 S CB -0.913 62.165 63.200 -0.203 0.000 1.011 79 S HN 0.708 nan 8.310 nan 0.000 0.436 80 S N -0.094 115.502 115.700 -0.175 0.000 2.988 80 S HA 0.084 4.554 4.470 -0.000 0.000 0.237 80 S C 0.502 174.918 174.600 -0.306 0.000 0.989 80 S CA 0.107 58.189 58.200 -0.197 0.000 1.054 80 S CB -1.031 62.036 63.200 -0.221 0.000 0.818 80 S HN 0.723 nan 8.310 nan 0.000 0.526 81 Y N -0.681 119.633 120.300 0.024 0.000 2.540 81 Y HA 0.394 4.945 4.550 0.000 0.000 0.257 81 Y C 2.067 177.974 175.900 0.011 0.000 1.090 81 Y CA -0.998 57.120 58.100 0.030 0.000 1.242 81 Y CB 0.247 38.746 38.460 0.065 0.000 1.325 81 Y HN 0.126 nan 8.280 nan 0.000 0.544 82 R N 0.682 121.254 120.500 0.121 0.000 2.162 82 R HA -0.288 4.052 4.340 -0.000 0.000 0.245 82 R C 1.345 177.678 176.300 0.054 0.000 1.129 82 R CA 2.601 58.744 56.100 0.072 0.000 0.940 82 R CB -0.228 30.090 30.300 0.029 0.000 0.875 82 R HN 0.421 nan 8.270 nan 0.000 0.437 83 Q N -1.118 118.700 119.800 0.030 0.000 2.356 83 Q HA 0.027 4.367 4.340 -0.000 0.000 0.205 83 Q C 1.529 177.536 176.000 0.012 0.000 0.901 83 Q CA 0.227 56.038 55.803 0.015 0.000 0.938 83 Q CB 0.719 29.455 28.738 -0.003 0.000 1.081 83 Q HN 0.370 nan 8.270 nan 0.000 0.517 84 R N -1.320 119.197 120.500 0.028 0.000 2.316 84 R HA 0.439 4.779 4.340 -0.000 0.000 0.201 84 R C 0.259 176.581 176.300 0.037 0.000 0.888 84 R CA 0.272 56.382 56.100 0.016 0.000 1.041 84 R CB 0.596 30.891 30.300 -0.008 0.000 1.115 84 R HN -0.051 nan 8.270 nan 0.000 0.559 85 A N 2.518 125.387 122.820 0.081 0.000 2.342 85 A HA 0.686 5.006 4.320 -0.000 0.000 0.323 85 A C -0.838 176.752 177.584 0.010 0.000 1.125 85 A CA -0.987 51.077 52.037 0.046 0.000 0.785 85 A CB 0.927 19.988 19.000 0.101 0.000 1.221 85 A HN 0.442 nan 8.150 nan 0.000 0.463 86 R N 1.936 122.411 120.500 -0.042 0.000 2.594 86 R HA 0.576 4.916 4.340 -0.000 0.000 0.265 86 R C -2.188 174.075 176.300 -0.063 0.000 1.070 86 R CA -0.819 55.269 56.100 -0.021 0.000 0.909 86 R CB 0.935 31.233 30.300 -0.002 0.000 1.243 86 R HN 0.528 nan 8.270 nan 0.000 0.455 87 L N 2.611 123.826 121.223 -0.014 0.000 2.349 87 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 87 L C -0.609 176.235 176.870 -0.045 0.000 1.115 87 L CA -0.487 54.328 54.840 -0.042 0.000 0.820 87 L CB 0.987 43.041 42.059 -0.008 0.000 1.135 87 L HN 0.678 nan 8.230 nan 0.000 0.445 88 L N 6.321 127.505 121.223 -0.066 0.000 2.375 88 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 88 L C 1.464 178.297 176.870 -0.062 0.000 1.162 88 L CA 0.225 55.035 54.840 -0.049 0.000 0.991 88 L CB -0.334 41.697 42.059 -0.047 0.000 1.315 88 L HN 0.668 nan 8.230 nan 0.000 0.431 89 K N 1.009 121.380 120.400 -0.049 0.000 2.117 89 K HA -0.301 4.019 4.320 -0.000 0.000 0.215 89 K C 1.304 177.890 176.600 -0.023 0.000 1.053 89 K CA 2.487 58.751 56.287 -0.039 0.000 0.935 89 K CB -0.125 32.422 32.500 0.078 0.000 0.719 89 K HN 0.788 nan 8.250 nan 0.000 0.460 90 D N -0.049 120.346 120.400 -0.008 0.000 2.219 90 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 90 D C 1.713 177.999 176.300 -0.023 0.000 0.970 90 D CA 0.739 54.735 54.000 -0.006 0.000 0.851 90 D CB -0.112 40.687 40.800 -0.002 0.000 0.943 90 D HN 0.081 nan 8.370 nan 0.000 0.488 91 Q N -0.328 119.452 119.800 -0.033 0.000 2.311 91 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 91 Q C 1.858 177.823 176.000 -0.059 0.000 0.954 91 Q CA 0.224 56.002 55.803 -0.041 0.000 0.885 91 Q CB -0.056 28.663 28.738 -0.031 0.000 0.963 91 Q HN 0.318 nan 8.270 nan 0.000 0.471 92 L N 0.403 121.596 121.223 -0.050 0.000 2.127 92 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 92 L C 2.167 178.984 176.870 -0.089 0.000 1.089 92 L CA 1.472 56.293 54.840 -0.031 0.000 0.757 92 L CB -1.135 40.901 42.059 -0.039 0.000 0.899 92 L HN 0.056 nan 8.230 nan 0.000 0.434 93 S N -0.862 114.797 115.700 -0.068 0.000 2.442 93 S HA -0.027 4.442 4.470 -0.000 0.000 0.236 93 S C 1.633 176.160 174.600 -0.123 0.000 1.007 93 S CA 0.683 58.843 58.200 -0.067 0.000 0.965 93 S CB -0.116 63.069 63.200 -0.025 0.000 0.773 93 S HN 0.379 nan 8.310 nan 0.000 0.504 94 L N 0.421 121.552 121.223 -0.153 0.000 2.653 94 L HA 0.309 4.649 4.340 -0.000 0.000 0.231 94 L C 1.382 178.069 176.870 -0.305 0.000 1.153 94 L CA 0.109 54.847 54.840 -0.171 0.000 0.933 94 L CB -0.276 41.717 42.059 -0.111 0.000 1.175 94 L HN 0.371 nan 8.230 nan 0.000 0.473 95 G N 1.003 109.479 108.800 -0.540 0.000 2.176 95 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 95 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 95 G C -0.072 174.358 174.900 -0.783 0.000 1.024 95 G CA 0.198 44.613 45.100 -1.142 0.000 0.755 95 G HN 0.440 nan 8.290 nan 0.000 0.507 96 N N 0.320 118.820 118.700 -0.333 0.000 2.476 96 N HA 0.647 5.387 4.740 -0.000 0.000 0.257 96 N C 0.023 175.605 175.510 0.120 0.000 0.970 96 N CA 0.238 53.257 53.050 -0.053 0.000 0.938 96 N CB 1.170 39.630 38.487 -0.046 0.000 1.144 96 N HN 0.731 nan 8.380 nan 0.000 0.500 97 A N 2.890 125.884 122.820 0.290 0.000 2.391 97 A HA 0.684 5.004 4.320 -0.000 0.000 0.316 97 A C -0.167 177.615 177.584 0.329 0.000 1.381 97 A CA -0.642 51.589 52.037 0.323 0.000 0.998 97 A CB -0.359 18.853 19.000 0.353 0.000 1.147 97 A HN 0.709 nan 8.150 nan 0.000 0.545 98 A N 3.100 126.005 122.820 0.142 0.000 2.256 98 A HA 0.573 4.893 4.320 -0.000 0.000 0.317 98 A C -0.505 176.977 177.584 -0.171 0.000 1.318 98 A CA -0.460 51.576 52.037 -0.001 0.000 0.894 98 A CB 0.200 19.182 19.000 -0.031 0.000 1.165 98 A HN 1.232 nan 8.150 nan 0.000 0.525 99 L N 2.341 123.275 121.223 -0.481 0.000 2.265 99 L HA 0.428 4.767 4.340 -0.000 0.000 0.288 99 L C 0.106 176.666 176.870 -0.516 0.000 1.058 99 L CA 0.263 54.664 54.840 -0.732 0.000 0.809 99 L CB 1.098 42.165 42.059 -1.653 0.000 1.179 99 L HN 0.744 nan 8.230 nan 0.000 0.429 100 Q N 5.456 125.058 119.800 -0.329 0.000 2.322 100 Q HA 0.488 4.828 4.340 -0.000 0.000 0.265 100 Q C -1.481 174.407 176.000 -0.187 0.000 0.985 100 Q CA -0.744 54.915 55.803 -0.241 0.000 0.849 100 Q CB 1.364 30.009 28.738 -0.156 0.000 1.274 100 Q HN 0.646 nan 8.270 nan 0.000 0.449 101 I N 3.906 124.367 120.570 -0.181 0.000 2.406 101 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 101 I C 0.289 176.349 176.117 -0.096 0.000 0.999 101 I CA -0.501 60.739 61.300 -0.101 0.000 1.124 101 I CB 1.330 39.284 38.000 -0.077 0.000 1.289 101 I HN 0.654 nan 8.210 nan 0.000 0.441 102 T N 0.769 115.281 114.554 -0.070 0.000 2.907 102 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 102 T C 0.107 174.750 174.700 -0.095 0.000 1.004 102 T CA -0.560 61.493 62.100 -0.078 0.000 1.063 102 T CB 1.486 70.317 68.868 -0.062 0.000 0.992 102 T HN 0.642 nan 8.240 nan 0.000 0.483 103 D N 0.787 121.117 120.400 -0.117 0.000 2.803 103 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 103 D C -0.320 175.851 176.300 -0.214 0.000 1.182 103 D CA 0.222 54.121 54.000 -0.168 0.000 0.726 103 D CB -1.318 39.390 40.800 -0.154 0.000 0.987 103 D HN 0.554 nan 8.370 nan 0.000 0.412 104 V N 2.987 122.781 119.914 -0.200 0.000 2.540 104 V HA 0.046 4.166 4.120 -0.000 0.000 0.297 104 V C 1.223 177.140 176.094 -0.294 0.000 1.024 104 V CA 0.472 62.665 62.300 -0.179 0.000 1.105 104 V CB 0.938 32.691 31.823 -0.116 0.000 0.938 104 V HN 0.188 nan 8.190 nan 0.000 0.482 105 K N 3.726 124.004 120.400 -0.202 0.000 2.258 105 K HA 0.433 4.753 4.320 -0.000 0.000 0.236 105 K C 0.534 177.148 176.600 0.024 0.000 1.008 105 K CA -1.001 55.196 56.287 -0.150 0.000 0.869 105 K CB 1.659 34.102 32.500 -0.096 0.000 1.171 105 K HN 0.216 nan 8.250 nan 0.000 0.447 106 L N 1.792 123.085 121.223 0.116 0.000 2.261 106 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 106 L C 2.013 178.829 176.870 -0.089 0.000 1.114 106 L CA 1.735 56.533 54.840 -0.070 0.000 0.777 106 L CB -0.668 41.243 42.059 -0.247 0.000 0.910 106 L HN 0.570 nan 8.230 nan 0.000 0.440 107 Q N -0.889 118.883 119.800 -0.048 0.000 2.224 107 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 107 Q C 1.508 177.508 176.000 -0.000 0.000 0.970 107 Q CA 1.159 56.938 55.803 -0.041 0.000 0.865 107 Q CB -0.171 28.539 28.738 -0.048 0.000 0.922 107 Q HN 0.461 nan 8.270 nan 0.000 0.445 108 D N 0.097 120.515 120.400 0.031 0.000 2.349 108 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 108 D C -0.114 176.310 176.300 0.207 0.000 1.029 108 D CA 0.265 54.342 54.000 0.129 0.000 0.879 108 D CB 0.135 40.998 40.800 0.106 0.000 0.906 108 D HN 0.193 nan 8.370 nan 0.000 0.528 109 A N 0.434 123.326 122.820 0.120 0.000 2.354 109 A HA 0.608 4.928 4.320 -0.000 0.000 0.269 109 A C 0.864 178.539 177.584 0.152 0.000 1.109 109 A CA 0.447 52.574 52.037 0.149 0.000 0.800 109 A CB 0.946 19.996 19.000 0.083 0.000 1.045 109 A HN 0.243 nan 8.150 nan 0.000 0.489 110 G N -0.627 108.300 108.800 0.212 0.000 2.350 110 G HA2 0.399 4.359 3.960 -0.000 0.000 0.282 110 G HA3 0.399 4.359 3.960 -0.000 0.000 0.282 110 G C -1.276 173.759 174.900 0.224 0.000 1.314 110 G CA -0.186 45.000 45.100 0.144 0.000 0.915 110 G HN 1.328 nan 8.290 nan 0.000 0.499 111 V N 0.941 120.926 119.914 0.119 0.000 2.383 111 V HA 0.590 4.709 4.120 -0.000 0.000 0.275 111 V C -0.654 175.503 176.094 0.105 0.000 1.036 111 V CA -0.528 61.876 62.300 0.174 0.000 0.889 111 V CB 0.635 32.529 31.823 0.118 0.000 0.985 111 V HN 0.552 nan 8.190 nan 0.000 0.459 112 Y N 3.798 124.162 120.300 0.106 0.000 2.419 112 Y HA 0.703 5.253 4.550 -0.001 0.000 0.328 112 Y C 0.561 176.544 175.900 0.140 0.000 1.162 112 Y CA -0.825 57.357 58.100 0.137 0.000 1.174 112 Y CB 1.581 40.166 38.460 0.208 0.000 1.228 112 Y HN 0.480 nan 8.280 nan 0.000 0.473 113 R N 1.244 121.865 120.500 0.202 0.000 2.561 113 R HA 0.625 4.965 4.340 -0.000 0.000 0.297 113 R C -1.556 174.614 176.300 -0.217 0.000 0.969 113 R CA -0.713 55.416 56.100 0.048 0.000 0.879 113 R CB 1.410 31.718 30.300 0.015 0.000 1.178 113 R HN 0.856 nan 8.270 nan 0.000 0.445 114 c N 2.700 121.017 118.600 -0.472 0.000 2.322 114 c HA 0.672 5.242 4.570 -0.000 0.000 0.324 114 c C -0.019 173.849 174.090 -0.369 0.000 1.284 114 c CA -0.998 54.742 56.329 -0.982 0.000 1.606 114 c CB 0.933 42.386 42.510 -1.761 0.000 2.251 114 c HN 0.741 nan 8.230 nan 0.000 0.502 115 M N 5.179 124.645 119.600 -0.223 0.000 2.227 115 M HA 0.628 5.108 4.480 -0.000 0.000 0.335 115 M C -1.385 174.875 176.300 -0.066 0.000 1.053 115 M CA -0.768 54.540 55.300 0.013 0.000 0.973 115 M CB 1.158 33.856 32.600 0.162 0.000 1.623 115 M HN 0.870 nan 8.290 nan 0.000 0.434 116 I N 2.746 123.299 120.570 -0.028 0.000 2.465 116 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 116 I C -0.297 175.751 176.117 -0.115 0.000 1.014 116 I CA -0.515 60.719 61.300 -0.110 0.000 1.093 116 I CB 2.242 40.130 38.000 -0.188 0.000 1.267 116 I HN 0.656 nan 8.210 nan 0.000 0.431 117 S N 5.902 121.460 115.700 -0.238 0.000 2.596 117 S HA 0.560 5.030 4.470 -0.000 0.000 0.318 117 S C -1.419 173.001 174.600 -0.300 0.000 1.097 117 S CA -0.308 57.680 58.200 -0.353 0.000 1.080 117 S CB 0.527 63.598 63.200 -0.215 0.000 0.991 117 S HN 0.488 nan 8.310 nan 0.000 0.471 118 Y N 4.652 124.515 120.300 -0.730 0.000 2.412 118 Y HA 0.477 5.028 4.550 0.002 0.000 0.339 118 Y C 0.388 176.057 175.900 -0.384 0.000 1.151 118 Y CA 0.350 58.217 58.100 -0.388 0.000 1.355 118 Y CB 0.364 38.746 38.460 -0.129 0.000 1.120 118 Y HN 1.097 nan 8.280 nan 0.000 0.529 119 G N 2.212 110.761 108.800 -0.419 0.000 2.650 119 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.264 119 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.264 119 G C 0.723 175.428 174.900 -0.325 0.000 1.263 119 G CA 0.027 44.945 45.100 -0.303 0.000 0.960 119 G HN 1.283 nan 8.290 nan 0.000 0.548 120 G N 0.182 108.809 108.800 -0.289 0.000 2.590 120 G HA2 0.652 4.612 3.960 -0.000 0.000 0.276 120 G HA3 0.652 4.612 3.960 -0.000 0.000 0.276 120 G C 0.221 174.735 174.900 -0.643 0.000 1.337 120 G CA 1.308 46.252 45.100 -0.259 0.000 1.030 120 G HN 2.191 nan 8.290 nan 0.000 0.534 121 A N -0.901 121.768 122.820 -0.252 0.000 2.539 121 A HA 0.699 5.018 4.320 -0.000 0.000 0.296 121 A C -1.210 176.509 177.584 0.226 0.000 1.073 121 A CA -0.406 51.540 52.037 -0.151 0.000 0.700 121 A CB 2.368 21.308 19.000 -0.101 0.000 1.296 121 A HN 0.757 nan 8.150 nan 0.000 0.405 122 D N -1.246 119.353 120.400 0.332 0.000 2.622 122 D HA 0.622 5.262 4.640 -0.000 0.000 0.255 122 D C -1.637 174.809 176.300 0.244 0.000 1.246 122 D CA 0.007 54.163 54.000 0.260 0.000 0.795 122 D CB 1.497 42.427 40.800 0.217 0.000 1.369 122 D HN 0.711 nan 8.370 nan 0.000 0.425 123 Y N -1.002 119.325 120.300 0.044 0.000 2.534 123 Y HA 0.741 5.290 4.550 -0.001 0.000 0.345 123 Y C -1.065 174.828 175.900 -0.012 0.000 1.031 123 Y CA -0.924 57.171 58.100 -0.008 0.000 1.022 123 Y CB 1.412 39.870 38.460 -0.003 0.000 1.292 123 Y HN 0.009 nan 8.280 nan 0.000 0.459 124 K N 2.021 122.451 120.400 0.050 0.000 2.395 124 K HA 0.571 4.891 4.320 -0.000 0.000 0.245 124 K C -1.244 175.423 176.600 0.111 0.000 1.017 124 K CA -1.194 55.104 56.287 0.018 0.000 0.852 124 K CB 2.777 35.276 32.500 -0.002 0.000 1.311 124 K HN 0.858 nan 8.250 nan 0.000 0.452 125 R N 0.721 121.291 120.500 0.117 0.000 2.514 125 R HA 0.576 4.916 4.340 -0.000 0.000 0.301 125 R C -0.388 176.022 176.300 0.183 0.000 0.962 125 R CA -0.538 55.658 56.100 0.161 0.000 0.882 125 R CB 1.121 31.507 30.300 0.142 0.000 1.143 125 R HN 0.451 nan 8.270 nan 0.000 0.452 126 I N 1.436 122.159 120.570 0.256 0.000 2.466 126 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 126 I C -0.391 175.895 176.117 0.282 0.000 1.026 126 I CA -0.608 60.855 61.300 0.272 0.000 1.078 126 I CB 2.582 40.768 38.000 0.310 0.000 1.249 126 I HN 0.490 nan 8.210 nan 0.000 0.429 127 T N 5.606 120.301 114.554 0.235 0.000 2.744 127 T HA 0.404 4.754 4.350 -0.000 0.000 0.291 127 T C -0.105 174.723 174.700 0.213 0.000 0.957 127 T CA -0.403 61.829 62.100 0.221 0.000 1.002 127 T CB 1.116 70.082 68.868 0.163 0.000 0.919 127 T HN 0.166 nan 8.240 nan 0.000 0.468 128 V N 4.941 124.980 119.914 0.208 0.000 2.427 128 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 128 V C 0.126 176.318 176.094 0.164 0.000 1.034 128 V CA -0.820 61.568 62.300 0.147 0.000 0.893 128 V CB 1.345 33.193 31.823 0.041 0.000 0.982 128 V HN 0.730 nan 8.190 nan 0.000 0.452 129 K N 3.453 123.942 120.400 0.149 0.000 2.345 129 K HA 0.693 5.013 4.320 -0.000 0.000 0.255 129 K C -1.410 175.279 176.600 0.149 0.000 0.934 129 K CA -0.721 55.660 56.287 0.158 0.000 0.801 129 K CB 2.555 35.151 32.500 0.159 0.000 1.137 129 K HN 0.447 nan 8.250 nan 0.000 0.424 130 V N 3.293 123.299 119.914 0.152 0.000 2.398 130 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 130 V C -0.019 176.206 176.094 0.217 0.000 1.026 130 V CA -1.122 61.261 62.300 0.139 0.000 0.868 130 V CB 1.157 33.031 31.823 0.084 0.000 0.982 130 V HN 0.688 nan 8.190 nan 0.000 0.443 131 N N 2.686 121.506 118.700 0.200 0.000 2.483 131 N HA 0.714 5.454 4.740 -0.000 0.000 0.269 131 N C -0.222 175.402 175.510 0.190 0.000 1.209 131 N CA -0.193 52.986 53.050 0.216 0.000 0.969 131 N CB 1.768 40.344 38.487 0.149 0.000 1.173 131 N HN 0.893 nan 8.380 nan 0.000 0.475 132 A N 1.151 124.054 122.820 0.137 0.000 2.408 132 A HA 0.544 4.864 4.320 -0.000 0.000 0.295 132 A C -2.770 174.765 177.584 -0.081 0.000 1.040 132 A CA -1.277 50.751 52.037 -0.016 0.000 0.707 132 A CB 1.749 20.616 19.000 -0.223 0.000 1.235 132 A HN 0.398 nan 8.150 nan 0.000 0.418 133 P HA 0.277 nan 4.420 nan 0.000 0.285 133 P C -0.983 176.260 177.300 -0.095 0.000 1.259 133 P CA -0.064 63.048 63.100 0.019 0.000 0.794 133 P CB 0.340 32.114 31.700 0.125 0.000 0.940 134 Y N 2.037 122.360 120.300 0.040 0.000 2.734 134 Y HA 0.064 4.614 4.550 -0.000 0.000 0.353 134 Y C 1.604 177.518 175.900 0.022 0.000 1.244 134 Y CA 0.160 58.218 58.100 -0.070 0.000 1.950 134 Y CB -1.141 37.190 38.460 -0.214 0.000 2.028 134 Y HN 0.311 nan 8.280 nan 0.000 0.421 135 N N 0.593 119.332 118.700 0.066 0.000 2.305 135 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 135 N C 0.243 175.713 175.510 -0.067 0.000 1.019 135 N CA 0.823 53.864 53.050 -0.016 0.000 0.869 135 N CB 0.234 38.710 38.487 -0.018 0.000 1.000 135 N HN 0.083 nan 8.380 nan 0.000 0.431 136 K N 1.529 121.884 120.400 -0.075 0.000 2.257 136 K HA 0.345 4.665 4.320 -0.000 0.000 0.270 136 K C -0.502 176.042 176.600 -0.092 0.000 1.098 136 K CA -0.160 56.087 56.287 -0.067 0.000 0.943 136 K CB 0.278 32.747 32.500 -0.052 0.000 1.316 136 K HN 0.129 nan 8.250 nan 0.000 0.447 137 I N 3.118 123.641 120.570 -0.078 0.000 2.330 137 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 137 I C -0.011 176.117 176.117 0.018 0.000 1.001 137 I CA -0.741 60.514 61.300 -0.074 0.000 1.193 137 I CB 1.032 39.010 38.000 -0.037 0.000 1.345 137 I HN 0.349 nan 8.210 nan 0.000 0.461 138 N N 5.785 124.512 118.700 0.045 0.000 2.508 138 N HA 0.517 5.256 4.740 -0.000 0.000 0.285 138 N C -0.922 174.657 175.510 0.115 0.000 1.144 138 N CA -0.701 52.391 53.050 0.070 0.000 0.978 138 N CB 0.958 39.482 38.487 0.062 0.000 1.180 138 N HN 0.569 nan 8.380 nan 0.000 0.484 139 Q N -0.342 119.523 119.800 0.107 0.000 2.379 139 Q HA 0.601 4.941 4.340 -0.000 0.000 0.278 139 Q C -1.391 174.676 176.000 0.111 0.000 1.068 139 Q CA -1.073 54.811 55.803 0.135 0.000 0.816 139 Q CB 2.363 31.183 28.738 0.137 0.000 1.387 139 Q HN 0.462 nan 8.270 nan 0.000 0.413 140 R N 1.751 122.324 120.500 0.121 0.000 2.621 140 R HA 0.659 4.999 4.340 -0.000 0.000 0.284 140 R C -1.617 174.735 176.300 0.085 0.000 0.998 140 R CA -0.507 55.647 56.100 0.090 0.000 0.895 140 R CB 1.775 32.121 30.300 0.076 0.000 1.195 140 R HN 0.810 nan 8.270 nan 0.000 0.450 141 I N 5.857 126.471 120.570 0.074 0.000 2.439 141 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 141 I C -0.873 175.295 176.117 0.084 0.000 1.021 141 I CA -0.569 60.778 61.300 0.078 0.000 1.091 141 I CB 1.581 39.630 38.000 0.082 0.000 1.242 141 I HN 0.374 nan 8.210 nan 0.000 0.439 142 L N 6.279 127.546 121.223 0.074 0.000 2.354 142 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 142 L C -0.434 176.421 176.870 -0.026 0.000 1.008 142 L CA -1.285 53.574 54.840 0.032 0.000 0.819 142 L CB 2.517 44.577 42.059 0.001 0.000 1.339 142 L HN 0.292 nan 8.230 nan 0.000 0.420 143 V N 0.283 120.135 119.914 -0.103 0.000 2.385 143 V HA 0.273 4.393 4.120 -0.000 0.000 0.269 143 V C 0.652 176.633 176.094 -0.189 0.000 1.043 143 V CA -0.505 61.629 62.300 -0.276 0.000 0.906 143 V CB 1.138 32.814 31.823 -0.244 0.000 0.995 143 V HN 0.614 nan 8.190 nan 0.000 0.467 144 V N 3.084 122.873 119.914 -0.209 0.000 2.256 144 V HA 0.055 4.175 4.120 -0.000 0.000 0.240 144 V C 0.511 176.538 176.094 -0.112 0.000 1.036 144 V CA 1.579 63.801 62.300 -0.129 0.000 1.008 144 V CB -0.354 31.402 31.823 -0.113 0.000 0.648 144 V HN 0.989 nan 8.190 nan 0.000 0.453 145 D N 0.375 120.700 120.400 -0.125 0.000 2.549 145 D HA 0.318 4.958 4.640 -0.000 0.000 0.251 145 D C -2.426 173.812 176.300 -0.104 0.000 1.153 145 D CA -1.672 52.273 54.000 -0.092 0.000 0.861 145 D CB 1.673 42.433 40.800 -0.066 0.000 1.207 145 D HN 0.183 nan 8.370 nan 0.000 0.543 146 P HA 0.070 nan 4.420 nan 0.000 0.249 146 P C 0.469 177.745 177.300 -0.041 0.000 1.593 146 P CA 0.078 63.136 63.100 -0.071 0.000 0.896 146 P CB 0.579 32.247 31.700 -0.054 0.000 1.581 147 V N -0.302 119.588 119.914 -0.039 0.000 3.029 147 V HA -0.041 4.079 4.120 -0.000 0.000 0.230 147 V C 2.420 178.504 176.094 -0.018 0.000 1.254 147 V CA 1.753 64.040 62.300 -0.023 0.000 1.276 147 V CB -0.532 31.278 31.823 -0.021 0.000 1.080 147 V HN 0.195 nan 8.190 nan 0.000 0.495 148 T N -1.011 113.527 114.554 -0.026 0.000 3.067 148 T HA -0.040 4.309 4.350 -0.000 0.000 0.261 148 T C 1.248 175.943 174.700 -0.008 0.000 1.110 148 T CA 1.049 63.139 62.100 -0.017 0.000 1.113 148 T CB -0.035 68.819 68.868 -0.023 0.000 0.917 148 T HN 1.113 nan 8.240 nan 0.000 0.499 149 S N 0.023 115.706 115.700 -0.028 0.000 3.586 149 S HA -0.243 4.227 4.470 -0.000 0.000 0.309 149 S C -0.215 174.377 174.600 -0.014 0.000 1.195 149 S CA 0.875 59.064 58.200 -0.018 0.000 0.895 149 S CB -2.639 60.606 63.200 0.076 0.000 0.983 149 S HN 0.905 nan 8.310 nan 0.000 0.563 150 E N 0.617 120.770 120.200 -0.078 0.000 2.344 150 E HA 0.378 4.728 4.350 -0.000 0.000 0.270 150 E C -0.001 176.483 176.600 -0.194 0.000 1.021 150 E CA -0.311 56.047 56.400 -0.071 0.000 0.887 150 E CB 0.330 29.985 29.700 -0.074 0.000 0.997 150 E HN 0.679 nan 8.360 nan 0.000 0.429 151 H N 2.174 121.181 119.070 -0.105 0.000 2.573 151 H HA 0.254 4.810 4.556 -0.000 0.000 0.351 151 H C -0.842 174.378 175.328 -0.181 0.000 1.163 151 H CA -0.747 55.225 56.048 -0.126 0.000 1.205 151 H CB 1.529 31.211 29.762 -0.133 0.000 1.605 151 H HN 0.471 nan 8.280 nan 0.000 0.525 152 E N 3.070 123.244 120.200 -0.043 0.000 2.102 152 E HA 0.304 4.654 4.350 -0.000 0.000 0.263 152 E C -1.210 175.329 176.600 -0.102 0.000 0.894 152 E CA -0.486 55.851 56.400 -0.106 0.000 0.746 152 E CB 0.465 30.119 29.700 -0.077 0.000 1.129 152 E HN 0.423 nan 8.360 nan 0.000 0.416 153 L N 3.498 124.583 121.223 -0.230 0.000 2.325 153 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 153 L C -0.139 176.706 176.870 -0.041 0.000 1.054 153 L CA -0.716 54.017 54.840 -0.177 0.000 0.804 153 L CB 1.879 43.690 42.059 -0.413 0.000 1.200 153 L HN 0.522 nan 8.230 nan 0.000 0.436 154 T N 1.080 115.749 114.554 0.192 0.000 2.921 154 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 154 T C -0.975 173.942 174.700 0.360 0.000 1.013 154 T CA -0.317 61.953 62.100 0.282 0.000 0.990 154 T CB 1.493 70.455 68.868 0.157 0.000 1.023 154 T HN 0.540 nan 8.240 nan 0.000 0.447 155 c N 3.544 122.375 118.600 0.384 0.000 2.441 155 c HA 0.821 5.391 4.570 -0.000 0.000 0.318 155 c C -0.589 173.721 174.090 0.366 0.000 1.222 155 c CA -0.794 55.717 56.329 0.302 0.000 1.474 155 c CB 0.932 43.523 42.510 0.135 0.000 2.125 155 c HN 1.016 nan 8.230 nan 0.000 0.479 156 Q N 2.476 122.478 119.800 0.337 0.000 2.315 156 Q HA 0.878 5.218 4.340 -0.000 0.000 0.273 156 Q C -1.151 174.934 176.000 0.142 0.000 1.053 156 Q CA -0.304 55.682 55.803 0.306 0.000 0.817 156 Q CB 1.706 30.563 28.738 0.199 0.000 1.326 156 Q HN 0.964 nan 8.270 nan 0.000 0.423 157 A N 1.989 124.864 122.820 0.092 0.000 2.594 157 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 157 A C -1.384 176.250 177.584 0.082 0.000 1.105 157 A CA -0.848 51.143 52.037 -0.076 0.000 0.694 157 A CB 1.733 20.441 19.000 -0.487 0.000 1.291 157 A HN 0.766 nan 8.150 nan 0.000 0.410 158 E N -0.407 119.742 120.200 -0.085 0.000 2.212 158 E HA 0.646 4.996 4.350 -0.000 0.000 0.268 158 E C -0.132 176.084 176.600 -0.641 0.000 0.902 158 E CA -0.590 55.705 56.400 -0.176 0.000 0.779 158 E CB 2.402 32.018 29.700 -0.139 0.000 1.172 158 E HN 1.157 nan 8.360 nan 0.000 0.409 159 G N 1.158 109.482 108.800 -0.794 0.000 2.441 159 G HA2 0.382 4.342 3.960 -0.000 0.000 0.294 159 G HA3 0.382 4.342 3.960 -0.000 0.000 0.294 159 G C -2.320 172.425 174.900 -0.258 0.000 1.393 159 G CA -0.605 43.822 45.100 -1.121 0.000 0.796 159 G HN 0.384 nan 8.290 nan 0.000 0.494 160 Y N 0.918 121.119 120.300 -0.165 0.000 2.480 160 Y HA 0.598 5.148 4.550 -0.000 0.000 0.329 160 Y C -2.412 173.602 175.900 0.190 0.000 1.127 160 Y CA -1.302 56.894 58.100 0.160 0.000 1.037 160 Y CB 2.943 41.421 38.460 0.031 0.000 1.320 160 Y HN 0.596 nan 8.280 nan 0.000 0.446 161 P HA 0.052 nan 4.420 nan 0.000 0.323 161 P C -1.013 176.295 177.300 0.013 0.000 1.319 161 P CA -0.314 62.474 63.100 -0.520 0.000 0.741 161 P CB 0.776 32.177 31.700 -0.498 0.000 1.545 162 K N -0.269 119.917 120.400 -0.358 0.000 2.401 162 K HA 0.382 4.702 4.320 -0.000 0.000 0.278 162 K C -0.428 176.033 176.600 -0.231 0.000 1.018 162 K CA -0.316 55.642 56.287 -0.550 0.000 0.981 162 K CB -0.098 31.852 32.500 -0.917 0.000 0.933 162 K HN 0.447 nan 8.250 nan 0.000 0.477 163 A N 3.923 126.611 122.820 -0.219 0.000 2.340 163 A HA 0.328 4.648 4.320 -0.000 0.000 0.331 163 A C -0.864 176.560 177.584 -0.267 0.000 1.140 163 A CA -0.824 51.008 52.037 -0.340 0.000 0.801 163 A CB 0.772 19.297 19.000 -0.793 0.000 1.234 163 A HN 0.884 nan 8.150 nan 0.000 0.469 164 E N 0.560 120.612 120.200 -0.246 0.000 2.250 164 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 164 E C -1.249 175.151 176.600 -0.333 0.000 1.018 164 E CA -0.811 55.450 56.400 -0.231 0.000 0.873 164 E CB 1.565 31.165 29.700 -0.168 0.000 1.134 164 E HN 0.219 nan 8.360 nan 0.000 0.403 165 V N 3.114 122.809 119.914 -0.365 0.000 2.384 165 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 165 V C -0.133 175.747 176.094 -0.357 0.000 1.020 165 V CA -0.675 61.291 62.300 -0.556 0.000 0.850 165 V CB 0.941 32.322 31.823 -0.737 0.000 0.987 165 V HN 0.653 nan 8.190 nan 0.000 0.436 166 I N 3.974 124.335 120.570 -0.349 0.000 2.321 166 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 166 I C -0.687 175.303 176.117 -0.213 0.000 0.998 166 I CA -0.283 60.910 61.300 -0.180 0.000 1.227 166 I CB 1.326 39.260 38.000 -0.110 0.000 1.368 166 I HN 0.603 nan 8.210 nan 0.000 0.466 167 W N 5.369 126.644 121.300 -0.042 0.000 2.351 167 W HA 0.400 5.060 4.660 -0.000 0.000 0.311 167 W C 0.391 176.956 176.519 0.076 0.000 1.168 167 W CA -0.148 57.213 57.345 0.026 0.000 1.200 167 W CB 1.555 31.019 29.460 0.007 0.000 1.221 167 W HN 0.404 nan 8.180 nan 0.000 0.519 168 T N -0.619 114.171 114.554 0.392 0.000 2.900 168 T HA 0.627 4.976 4.350 -0.000 0.000 0.295 168 T C 0.096 175.056 174.700 0.433 0.000 1.044 168 T CA -1.037 61.258 62.100 0.324 0.000 0.995 168 T CB 1.325 70.332 68.868 0.232 0.000 1.072 168 T HN 0.372 nan 8.240 nan 0.000 0.473 169 S N 1.163 117.044 115.700 0.301 0.000 2.655 169 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 169 S C 1.706 176.403 174.600 0.162 0.000 1.240 169 S CA -0.069 58.227 58.200 0.161 0.000 0.986 169 S CB 0.584 63.831 63.200 0.079 0.000 0.985 169 S HN 1.231 nan 8.310 nan 0.000 0.562 170 S N -0.387 115.279 115.700 -0.057 0.000 2.465 170 S HA -0.139 4.331 4.470 -0.000 0.000 0.241 170 S C 0.286 174.959 174.600 0.121 0.000 1.000 170 S CA 1.270 59.501 58.200 0.051 0.000 0.964 170 S CB -0.902 62.223 63.200 -0.126 0.000 0.763 170 S HN 0.824 nan 8.310 nan 0.000 0.512 171 D N -0.585 119.868 120.400 0.088 0.000 2.363 171 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 171 D C 0.212 176.613 176.300 0.167 0.000 1.093 171 D CA -0.051 54.005 54.000 0.093 0.000 0.837 171 D CB -0.176 40.652 40.800 0.046 0.000 0.948 171 D HN 0.472 nan 8.370 nan 0.000 0.507 172 H N 0.162 119.266 119.070 0.058 0.000 2.941 172 H HA -0.188 4.367 4.556 -0.000 0.000 0.279 172 H C -0.819 174.534 175.328 0.042 0.000 1.247 172 H CA 0.470 56.540 56.048 0.036 0.000 1.129 172 H CB -1.787 27.971 29.762 -0.007 0.000 1.313 172 H HN 0.278 nan 8.280 nan 0.000 0.384 173 Q N -0.193 119.618 119.800 0.018 0.000 2.274 173 Q HA 0.576 4.916 4.340 -0.000 0.000 0.260 173 Q C -0.176 175.835 176.000 0.017 0.000 0.974 173 Q CA -0.867 54.923 55.803 -0.020 0.000 0.876 173 Q CB 2.363 31.113 28.738 0.020 0.000 1.297 173 Q HN 0.148 nan 8.270 nan 0.000 0.446 174 V N 4.064 123.973 119.914 -0.010 0.000 2.614 174 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 174 V C -0.084 176.053 176.094 0.071 0.000 1.049 174 V CA -0.026 62.295 62.300 0.034 0.000 1.038 174 V CB 0.478 32.298 31.823 -0.006 0.000 0.980 174 V HN 0.558 nan 8.190 nan 0.000 0.481 175 L N 3.008 124.305 121.223 0.123 0.000 2.341 175 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 175 L C 0.168 177.074 176.870 0.060 0.000 1.009 175 L CA -0.594 54.297 54.840 0.084 0.000 0.819 175 L CB 2.049 44.164 42.059 0.095 0.000 1.323 175 L HN 0.447 nan 8.230 nan 0.000 0.425 176 S N 0.897 116.593 115.700 -0.007 0.000 2.416 176 S HA 0.447 4.917 4.470 -0.000 0.000 0.302 176 S C 0.324 174.873 174.600 -0.085 0.000 1.120 176 S CA -0.509 57.678 58.200 -0.021 0.000 1.067 176 S CB 0.427 63.608 63.200 -0.031 0.000 1.057 176 S HN 0.765 nan 8.310 nan 0.000 0.518 177 G N 2.135 110.925 108.800 -0.017 0.000 2.509 177 G HA2 0.643 4.603 3.960 -0.000 0.000 0.328 177 G HA3 0.643 4.603 3.960 -0.000 0.000 0.328 177 G C -0.795 174.117 174.900 0.020 0.000 1.194 177 G CA -0.995 44.061 45.100 -0.074 0.000 0.967 177 G HN 0.601 nan 8.290 nan 0.000 0.488 178 K N -0.613 119.798 120.400 0.019 0.000 2.292 178 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 178 K C -0.979 175.661 176.600 0.067 0.000 0.940 178 K CA -0.530 55.776 56.287 0.030 0.000 0.811 178 K CB 1.900 34.398 32.500 -0.002 0.000 1.120 178 K HN 0.315 nan 8.250 nan 0.000 0.428 179 T N 2.488 117.069 114.554 0.045 0.000 2.823 179 T HA 0.367 4.717 4.350 -0.000 0.000 0.279 179 T C -0.701 174.019 174.700 0.033 0.000 0.998 179 T CA -0.637 61.485 62.100 0.038 0.000 0.994 179 T CB 1.590 70.452 68.868 -0.009 0.000 0.960 179 T HN 0.635 nan 8.240 nan 0.000 0.448 180 T N 2.541 117.127 114.554 0.053 0.000 2.856 180 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 180 T C -0.426 174.320 174.700 0.076 0.000 1.008 180 T CA -0.729 61.405 62.100 0.057 0.000 0.997 180 T CB 1.456 70.363 68.868 0.064 0.000 0.992 180 T HN 0.558 nan 8.240 nan 0.000 0.454 181 T N 2.563 117.163 114.554 0.077 0.000 2.965 181 T HA 0.646 4.996 4.350 -0.000 0.000 0.306 181 T C 0.049 174.842 174.700 0.155 0.000 0.991 181 T CA -0.869 61.298 62.100 0.111 0.000 1.001 181 T CB 1.227 70.119 68.868 0.039 0.000 0.984 181 T HN 0.822 nan 8.240 nan 0.000 0.446 182 T N 0.522 115.193 114.554 0.194 0.000 2.858 182 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 182 T C -0.511 174.313 174.700 0.207 0.000 1.052 182 T CA -1.082 61.126 62.100 0.179 0.000 1.009 182 T CB 1.160 70.097 68.868 0.115 0.000 1.241 182 T HN 0.246 nan 8.240 nan 0.000 0.542 183 N N 1.186 119.959 118.700 0.122 0.000 2.530 183 N HA 0.343 5.082 4.740 -0.000 0.000 0.277 183 N C -0.005 175.519 175.510 0.025 0.000 1.168 183 N CA -0.265 52.808 53.050 0.040 0.000 0.979 183 N CB 1.555 40.038 38.487 -0.008 0.000 1.141 183 N HN 0.694 nan 8.380 nan 0.000 0.459 184 S N 0.283 115.974 115.700 -0.015 0.000 2.600 184 S HA 0.142 4.611 4.470 -0.000 0.000 0.265 184 S C 1.008 175.595 174.600 -0.022 0.000 1.325 184 S CA -0.028 58.161 58.200 -0.018 0.000 1.002 184 S CB 0.583 63.750 63.200 -0.055 0.000 0.921 184 S HN 0.474 nan 8.310 nan 0.000 0.554 185 K N 1.237 121.629 120.400 -0.014 0.000 2.399 185 K HA 0.201 4.521 4.320 -0.000 0.000 0.196 185 K C 2.175 178.766 176.600 -0.015 0.000 1.117 185 K CA -0.119 56.161 56.287 -0.011 0.000 0.965 185 K CB 0.160 32.660 32.500 -0.000 0.000 0.983 185 K HN 0.453 nan 8.250 nan 0.000 0.531 186 R N 1.300 121.789 120.500 -0.017 0.000 2.062 186 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 186 R C 1.151 177.444 176.300 -0.012 0.000 1.128 186 R CA 1.410 57.502 56.100 -0.013 0.000 0.960 186 R CB 0.056 30.348 30.300 -0.013 0.000 0.855 186 R HN 0.108 nan 8.270 nan 0.000 0.432 187 E N -0.741 119.442 120.200 -0.028 0.000 3.515 187 E HA 0.136 4.486 4.350 -0.000 0.000 0.347 187 E C 0.792 177.369 176.600 -0.038 0.000 0.651 187 E CA -0.013 56.377 56.400 -0.016 0.000 1.581 187 E CB 0.432 30.123 29.700 -0.015 0.000 2.413 187 E HN -0.009 nan 8.360 nan 0.000 0.520 188 E N 0.054 120.208 120.200 -0.077 0.000 3.931 188 E HA 0.232 4.582 4.350 -0.000 0.000 0.213 188 E C 0.679 177.189 176.600 -0.149 0.000 1.154 188 E CA -0.147 56.197 56.400 -0.094 0.000 0.808 188 E CB -0.301 29.351 29.700 -0.081 0.000 2.975 188 E HN -0.046 nan 8.360 nan 0.000 0.546 189 K N 1.185 121.458 120.400 -0.212 0.000 2.591 189 K HA 0.264 4.584 4.320 -0.000 0.000 0.197 189 K C 0.439 176.792 176.600 -0.411 0.000 1.026 189 K CA -0.053 56.051 56.287 -0.305 0.000 1.127 189 K CB -0.214 32.090 32.500 -0.327 0.000 0.871 189 K HN 0.079 nan 8.250 nan 0.000 0.507 190 L N 1.999 123.045 121.223 -0.296 0.000 2.513 190 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 190 L C -0.021 176.753 176.870 -0.159 0.000 1.187 190 L CA -0.079 54.625 54.840 -0.227 0.000 0.895 190 L CB 0.115 42.039 42.059 -0.225 0.000 1.147 190 L HN 0.067 nan 8.230 nan 0.000 0.483 191 F N 2.972 122.992 119.950 0.117 0.000 2.456 191 F HA 0.079 4.606 4.527 -0.000 0.000 0.358 191 F C 0.810 176.683 175.800 0.123 0.000 1.095 191 F CA -0.212 57.873 58.000 0.142 0.000 1.216 191 F CB 0.447 39.572 39.000 0.208 0.000 1.125 191 F HN 0.486 nan 8.300 nan 0.000 0.549 192 N N 3.191 122.075 118.700 0.306 0.000 2.457 192 N HA 0.344 5.084 4.740 -0.000 0.000 0.250 192 N C -1.461 174.213 175.510 0.274 0.000 0.982 192 N CA -0.226 52.966 53.050 0.237 0.000 0.941 192 N CB 1.033 39.608 38.487 0.145 0.000 1.120 192 N HN 0.276 nan 8.380 nan 0.000 0.505 193 V N 3.082 123.196 119.914 0.334 0.000 2.384 193 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 193 V C -0.134 176.153 176.094 0.322 0.000 1.020 193 V CA -0.506 61.981 62.300 0.311 0.000 0.850 193 V CB 1.492 33.526 31.823 0.352 0.000 0.987 193 V HN 0.647 nan 8.190 nan 0.000 0.436 194 T N 3.348 118.026 114.554 0.207 0.000 2.848 194 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 194 T C -0.529 174.256 174.700 0.141 0.000 0.995 194 T CA -0.460 61.755 62.100 0.191 0.000 0.970 194 T CB 1.706 70.666 68.868 0.153 0.000 0.976 194 T HN 0.575 nan 8.240 nan 0.000 0.441 195 S N 1.987 117.791 115.700 0.174 0.000 2.538 195 S HA 0.772 5.242 4.470 -0.000 0.000 0.288 195 S C -0.581 174.245 174.600 0.377 0.000 1.108 195 S CA -0.690 57.657 58.200 0.245 0.000 0.971 195 S CB 1.002 64.345 63.200 0.238 0.000 1.041 195 S HN 0.844 nan 8.310 nan 0.000 0.483 196 T N 2.487 117.163 114.554 0.203 0.000 2.807 196 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 196 T C -0.736 173.768 174.700 -0.327 0.000 0.993 196 T CA -0.766 61.332 62.100 -0.004 0.000 0.970 196 T CB 1.095 69.944 68.868 -0.032 0.000 0.950 196 T HN 0.511 nan 8.240 nan 0.000 0.441 197 L N 3.325 124.087 121.223 -0.767 0.000 2.298 197 L HA 0.538 4.877 4.340 -0.000 0.000 0.284 197 L C -0.361 176.156 176.870 -0.589 0.000 1.013 197 L CA -0.818 53.435 54.840 -0.978 0.000 0.824 197 L CB 1.115 42.077 42.059 -1.828 0.000 1.221 197 L HN 0.715 nan 8.230 nan 0.000 0.418 198 R N 5.965 126.233 120.500 -0.387 0.000 2.288 198 R HA 0.608 4.948 4.340 -0.000 0.000 0.326 198 R C -0.986 175.178 176.300 -0.227 0.000 0.959 198 R CA -0.372 55.572 56.100 -0.261 0.000 0.834 198 R CB 2.066 32.264 30.300 -0.170 0.000 1.157 198 R HN 0.570 nan 8.270 nan 0.000 0.470 199 I N 1.759 122.200 120.570 -0.214 0.000 2.827 199 I HA 0.299 4.469 4.170 -0.000 0.000 0.298 199 I C -1.344 174.745 176.117 -0.047 0.000 1.235 199 I CA -1.057 60.152 61.300 -0.151 0.000 1.021 199 I CB 2.610 40.472 38.000 -0.230 0.000 1.259 199 I HN 0.467 nan 8.210 nan 0.000 0.427 200 N N 3.666 122.370 118.700 0.006 0.000 2.430 200 N HA 0.490 5.230 4.740 -0.000 0.000 0.265 200 N C -0.723 174.858 175.510 0.118 0.000 1.100 200 N CA 0.022 53.111 53.050 0.066 0.000 0.961 200 N CB 1.389 39.899 38.487 0.039 0.000 1.075 200 N HN 0.588 nan 8.380 nan 0.000 0.478 201 T N -0.464 114.200 114.554 0.183 0.000 2.731 201 T HA 0.549 4.899 4.350 -0.000 0.000 0.300 201 T C -1.055 173.719 174.700 0.122 0.000 1.283 201 T CA -0.572 61.629 62.100 0.168 0.000 1.005 201 T CB 1.241 70.259 68.868 0.250 0.000 1.420 201 T HN 0.355 nan 8.240 nan 0.000 0.503 202 T N 0.602 115.195 114.554 0.065 0.000 2.932 202 T HA 0.592 4.942 4.350 -0.000 0.000 0.289 202 T C -0.146 174.551 174.700 -0.005 0.000 1.039 202 T CA -0.222 61.902 62.100 0.039 0.000 1.024 202 T CB 1.136 70.019 68.868 0.024 0.000 1.090 202 T HN 0.705 nan 8.240 nan 0.000 0.496 203 T N 4.590 119.152 114.554 0.012 0.000 2.946 203 T HA 0.082 4.432 4.350 -0.000 0.000 0.312 203 T C 0.821 175.510 174.700 -0.019 0.000 1.066 203 T CA 0.609 62.709 62.100 -0.000 0.000 1.138 203 T CB -0.149 68.730 68.868 0.018 0.000 1.014 203 T HN 0.797 nan 8.240 nan 0.000 0.544 204 N N -0.124 118.560 118.700 -0.027 0.000 2.936 204 N HA -0.159 4.581 4.740 -0.000 0.000 0.236 204 N C 0.034 175.501 175.510 -0.072 0.000 0.930 204 N CA 1.171 54.198 53.050 -0.038 0.000 0.966 204 N CB -0.885 37.585 38.487 -0.028 0.000 1.090 204 N HN 0.841 nan 8.380 nan 0.000 0.592 205 E N 0.696 120.841 120.200 -0.092 0.000 2.354 205 E HA 0.410 4.760 4.350 -0.000 0.000 0.269 205 E C -0.087 176.354 176.600 -0.265 0.000 1.036 205 E CA -0.264 56.017 56.400 -0.197 0.000 0.876 205 E CB 0.611 30.175 29.700 -0.228 0.000 1.009 205 E HN 0.181 nan 8.360 nan 0.000 0.416 206 I N 4.880 125.211 120.570 -0.398 0.000 2.321 206 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 206 I C -0.738 174.999 176.117 -0.634 0.000 0.998 206 I CA -0.481 60.575 61.300 -0.407 0.000 1.227 206 I CB 0.604 38.397 38.000 -0.345 0.000 1.368 206 I HN 0.414 nan 8.210 nan 0.000 0.466 207 F N 5.118 124.934 119.950 -0.224 0.000 2.538 207 F HA 0.558 5.085 4.527 -0.000 0.000 0.325 207 F C -0.568 175.115 175.800 -0.195 0.000 1.066 207 F CA -0.677 57.275 58.000 -0.080 0.000 0.946 207 F CB 1.460 40.526 39.000 0.110 0.000 1.199 207 F HN 0.214 nan 8.300 nan 0.000 0.473 208 Y N 0.880 121.401 120.300 0.369 0.000 2.391 208 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 208 Y C -0.322 175.586 175.900 0.014 0.000 0.965 208 Y CA -1.244 56.959 58.100 0.172 0.000 1.067 208 Y CB 1.793 40.320 38.460 0.112 0.000 1.199 208 Y HN 0.731 nan 8.280 nan 0.000 0.450 209 c N 0.414 118.947 118.600 -0.112 0.000 2.322 209 c HA 0.843 5.413 4.570 -0.000 0.000 0.324 209 c C -0.205 173.691 174.090 -0.324 0.000 1.284 209 c CA -0.547 55.374 56.329 -0.680 0.000 1.606 209 c CB 0.186 41.879 42.510 -1.360 0.000 2.251 209 c HN 0.849 nan 8.230 nan 0.000 0.502 210 T N 3.980 118.314 114.554 -0.367 0.000 2.779 210 T HA 0.526 4.875 4.350 -0.000 0.000 0.280 210 T C -0.677 173.834 174.700 -0.314 0.000 0.987 210 T CA 0.064 62.064 62.100 -0.167 0.000 0.966 210 T CB 0.397 69.215 68.868 -0.083 0.000 0.933 210 T HN 0.521 nan 8.240 nan 0.000 0.442 211 F N 2.900 122.742 119.950 -0.180 0.000 2.424 211 F HA 0.444 4.971 4.527 -0.000 0.000 0.356 211 F C 0.989 176.631 175.800 -0.262 0.000 1.110 211 F CA -0.896 56.935 58.000 -0.282 0.000 1.161 211 F CB 0.677 39.464 39.000 -0.355 0.000 1.115 211 F HN 0.279 nan 8.300 nan 0.000 0.507 212 R N 4.818 125.219 120.500 -0.166 0.000 2.320 212 R HA 0.583 4.923 4.340 -0.000 0.000 0.319 212 R C -0.759 175.445 176.300 -0.160 0.000 0.969 212 R CA -0.783 55.232 56.100 -0.141 0.000 0.857 212 R CB 0.725 30.948 30.300 -0.129 0.000 1.160 212 R HN 0.860 nan 8.270 nan 0.000 0.491 213 R N 3.557 123.981 120.500 -0.127 0.000 2.854 213 R HA 0.494 4.834 4.340 -0.000 0.000 0.271 213 R C -1.087 175.179 176.300 -0.057 0.000 0.994 213 R CA -0.882 55.165 56.100 -0.089 0.000 0.945 213 R CB 1.090 31.385 30.300 -0.008 0.000 1.194 213 R HN 0.231 nan 8.270 nan 0.000 0.476 214 L N 0.709 121.902 121.223 -0.050 0.000 2.397 214 L HA 0.441 4.781 4.340 -0.000 0.000 0.266 214 L C -0.424 176.438 176.870 -0.013 0.000 1.040 214 L CA -0.371 54.449 54.840 -0.034 0.000 0.800 214 L CB 0.346 42.381 42.059 -0.040 0.000 1.324 214 L HN 0.927 nan 8.230 nan 0.000 0.469 215 D N -0.850 119.549 120.400 -0.001 0.000 2.990 215 D HA -0.111 4.529 4.640 -0.000 0.000 0.245 215 D C -2.343 173.982 176.300 0.042 0.000 1.120 215 D CA 0.166 54.179 54.000 0.022 0.000 0.838 215 D CB -1.057 39.759 40.800 0.027 0.000 1.000 215 D HN 0.361 nan 8.370 nan 0.000 0.420 216 P HA 0.168 nan 4.420 nan 0.000 0.279 216 P C 0.020 177.320 177.300 -0.000 0.000 1.276 216 P CA -0.572 62.537 63.100 0.015 0.000 0.801 216 P CB 0.781 32.492 31.700 0.018 0.000 1.127 217 E N -0.011 120.183 120.200 -0.011 0.000 2.452 217 E HA -0.008 4.342 4.350 -0.000 0.000 0.261 217 E C -0.368 176.206 176.600 -0.044 0.000 0.987 217 E CA 0.370 56.753 56.400 -0.027 0.000 0.926 217 E CB 0.221 29.906 29.700 -0.024 0.000 0.934 217 E HN 0.372 nan 8.360 nan 0.000 0.452 218 E N 3.986 124.137 120.200 -0.082 0.000 2.287 218 E HA 0.194 4.544 4.350 -0.000 0.000 0.274 218 E C -1.556 174.927 176.600 -0.196 0.000 0.896 218 E CA -0.723 55.573 56.400 -0.174 0.000 0.788 218 E CB 0.797 30.351 29.700 -0.243 0.000 1.244 218 E HN 0.409 nan 8.360 nan 0.000 0.408 219 N N 3.530 122.146 118.700 -0.139 0.000 2.518 219 N HA 0.260 5.000 4.740 -0.000 0.000 0.254 219 N C -1.482 174.116 175.510 0.146 0.000 0.979 219 N CA -0.546 52.486 53.050 -0.031 0.000 0.930 219 N CB 0.866 39.355 38.487 0.003 0.000 1.152 219 N HN 0.441 nan 8.380 nan 0.000 0.505 220 H N 0.646 119.764 119.070 0.079 0.000 2.505 220 H HA 0.467 5.023 4.556 -0.000 0.000 0.338 220 H C -0.141 175.272 175.328 0.141 0.000 1.057 220 H CA -0.164 55.942 56.048 0.097 0.000 1.202 220 H CB 1.341 31.161 29.762 0.097 0.000 1.466 220 H HN 0.223 nan 8.280 nan 0.000 0.499 221 T N 2.022 116.704 114.554 0.213 0.000 2.841 221 T HA 0.746 5.096 4.350 -0.000 0.000 0.283 221 T C -0.007 174.792 174.700 0.165 0.000 1.000 221 T CA -0.735 61.469 62.100 0.172 0.000 0.977 221 T CB 1.875 70.811 68.868 0.114 0.000 0.979 221 T HN 0.685 nan 8.240 nan 0.000 0.446 222 A N 2.039 124.968 122.820 0.180 0.000 2.322 222 A HA 0.816 5.136 4.320 -0.000 0.000 0.327 222 A C -0.550 177.145 177.584 0.184 0.000 1.134 222 A CA -0.771 51.359 52.037 0.155 0.000 0.831 222 A CB 1.207 20.289 19.000 0.136 0.000 1.288 222 A HN 0.807 nan 8.150 nan 0.000 0.472 223 E N 0.617 120.890 120.200 0.123 0.000 2.199 223 E HA 0.552 4.902 4.350 -0.000 0.000 0.265 223 E C -1.985 174.618 176.600 0.006 0.000 0.882 223 E CA -0.498 55.906 56.400 0.007 0.000 0.759 223 E CB 1.101 30.804 29.700 0.004 0.000 1.148 223 E HN 0.472 nan 8.360 nan 0.000 0.412 224 L N 4.439 125.670 121.223 0.012 0.000 2.325 224 L HA 0.393 4.732 4.340 -0.000 0.000 0.281 224 L C -0.813 176.093 176.870 0.060 0.000 1.004 224 L CA -0.703 54.191 54.840 0.090 0.000 0.823 224 L CB 1.783 43.967 42.059 0.208 0.000 1.236 224 L HN 0.333 nan 8.230 nan 0.000 0.415 225 V N 4.235 124.166 119.914 0.030 0.000 2.435 225 V HA 0.416 4.536 4.120 -0.000 0.000 0.290 225 V C 0.236 176.342 176.094 0.020 0.000 1.030 225 V CA -0.769 61.534 62.300 0.006 0.000 0.881 225 V CB 1.834 33.644 31.823 -0.022 0.000 0.983 225 V HN 0.399 nan 8.190 nan 0.000 0.445 226 I N 6.785 127.357 120.570 0.003 0.000 2.517 226 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 226 I C -1.831 174.273 176.117 -0.022 0.000 1.106 226 I CA -2.060 59.207 61.300 -0.056 0.000 1.402 226 I CB 0.387 38.292 38.000 -0.158 0.000 1.399 226 I HN 0.418 nan 8.210 nan 0.000 0.535 227 P HA 0.158 nan 4.420 nan 0.000 0.302 227 P C -0.318 177.006 177.300 0.039 0.000 1.301 227 P CA -0.408 62.710 63.100 0.030 0.000 0.745 227 P CB 0.534 32.262 31.700 0.046 0.000 1.331 228 E N -0.292 119.931 120.200 0.039 0.000 2.259 228 E HA 0.494 4.844 4.350 -0.000 0.000 0.257 228 E C -0.302 176.325 176.600 0.044 0.000 0.998 228 E CA -1.042 55.381 56.400 0.038 0.000 0.866 228 E CB 0.160 29.875 29.700 0.025 0.000 1.220 228 E HN 0.236 nan 8.360 nan 0.000 0.415 229 L N 0.000 121.246 121.223 0.038 0.000 2.949 229 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 229 L CA 0.000 54.860 54.840 0.033 0.000 0.813 229 L CB 0.000 42.072 42.059 0.022 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502