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 2rck_1_B DATA FIRST_RESID 9 DATA SEQUENCE PcDVSDIEcI SKATQVFLDN TYQGIPEYNI KKLDPITIPS LEKSIEKINL DATA SEQUENCE NVRYNNLKVT GFKNQKISHF TLVRDTKAVN FKTKVNFTAE GKLVIELPKS DATA SEQUENCE SKTYTGEVTI EASAEGGAAY SYSVKTXXXX XEHYEAGPET VScEIFGEPT DATA SEQUENCE LSVSSTLEDA LKLDSDFKKI FTEYGKQLTE GRKQTAcRIV ETVYAVSVHN DATA SEQUENCE IRAAARILPK SAY 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.310 177.300 0.016 0.000 1.155 9 P CA 0.000 63.106 63.100 0.010 0.000 0.800 9 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 10 c N -0.565 118.059 118.600 0.041 0.000 3.044 10 c HA 0.642 5.212 4.570 0.000 0.000 0.315 10 c C -0.502 173.621 174.090 0.055 0.000 1.320 10 c CA -0.380 55.975 56.329 0.043 0.000 1.582 10 c CB 2.380 44.922 42.510 0.055 0.000 2.039 10 c HN 0.305 nan 8.230 nan 0.000 0.466 11 D N -0.143 120.285 120.400 0.047 0.000 2.193 11 D HA 0.319 4.959 4.640 0.000 0.000 0.249 11 D C 0.662 177.000 176.300 0.064 0.000 1.034 11 D CA -0.246 53.785 54.000 0.051 0.000 0.902 11 D CB 1.675 42.499 40.800 0.039 0.000 1.182 11 D HN 0.222 nan 8.370 nan 0.000 0.436 12 V N 2.393 122.349 119.914 0.070 0.000 2.515 12 V HA -0.116 4.004 4.120 0.000 0.000 0.250 12 V C 1.572 177.706 176.094 0.067 0.000 1.058 12 V CA 1.806 64.152 62.300 0.077 0.000 1.064 12 V CB -0.092 31.775 31.823 0.072 0.000 0.675 12 V HN 0.594 nan 8.190 nan 0.000 0.461 13 S N -0.773 114.958 115.700 0.052 0.000 2.558 13 S HA 0.041 4.511 4.470 0.000 0.000 0.217 13 S C 0.677 175.303 174.600 0.044 0.000 0.975 13 S CA 0.066 58.293 58.200 0.045 0.000 0.912 13 S CB -0.205 63.015 63.200 0.033 0.000 0.776 13 S HN 0.641 nan 8.310 nan 0.000 0.526 14 D N 1.829 122.255 120.400 0.044 0.000 2.453 14 D HA 0.154 4.794 4.640 0.000 0.000 0.223 14 D C 0.822 177.146 176.300 0.039 0.000 1.183 14 D CA -0.304 53.716 54.000 0.033 0.000 0.933 14 D CB 0.323 41.137 40.800 0.022 0.000 1.038 14 D HN 0.294 nan 8.370 nan 0.000 0.513 15 I N 0.897 121.498 120.570 0.052 0.000 3.603 15 I HA 0.204 4.374 4.170 0.000 0.000 0.297 15 I C 1.480 177.592 176.117 -0.009 0.000 1.269 15 I CA 0.505 61.857 61.300 0.087 0.000 1.361 15 I CB 0.250 38.357 38.000 0.178 0.000 1.063 15 I HN 0.025 nan 8.210 nan 0.000 0.448 16 E N 0.315 120.504 120.200 -0.018 0.000 2.106 16 E HA -0.164 4.186 4.350 0.000 0.000 0.192 16 E C 2.158 178.704 176.600 -0.089 0.000 0.984 16 E CA 1.370 57.740 56.400 -0.049 0.000 0.806 16 E CB -0.442 29.245 29.700 -0.021 0.000 0.750 16 E HN 0.660 nan 8.360 nan 0.000 0.458 17 c N -0.358 118.202 118.600 -0.067 0.000 2.462 17 c HA -0.037 4.533 4.570 0.000 0.000 0.278 17 c C 2.448 176.462 174.090 -0.126 0.000 1.253 17 c CA 0.607 56.894 56.329 -0.069 0.000 1.713 17 c CB -1.019 41.475 42.510 -0.027 0.000 2.049 17 c HN 0.453 nan 8.230 nan 0.000 0.477 18 I N 0.638 121.116 120.570 -0.153 0.000 2.361 18 I HA -0.151 4.019 4.170 0.000 0.000 0.251 18 I C 2.818 178.546 176.117 -0.649 0.000 1.133 18 I CA 1.750 62.901 61.300 -0.247 0.000 1.413 18 I CB -0.447 37.509 38.000 -0.074 0.000 1.073 18 I HN 0.385 nan 8.210 nan 0.000 0.424 19 S N 0.582 115.809 115.700 -0.789 0.000 2.355 19 S HA -0.176 4.294 4.470 0.000 0.000 0.222 19 S C 2.064 176.439 174.600 -0.375 0.000 1.031 19 S CA 1.365 59.069 58.200 -0.827 0.000 0.993 19 S CB -0.039 62.869 63.200 -0.488 0.000 0.859 19 S HN 0.285 nan 8.310 nan 0.000 0.453 20 K N 0.889 121.155 120.400 -0.224 0.000 2.020 20 K HA -0.109 4.211 4.320 0.000 0.000 0.212 20 K C 2.370 178.905 176.600 -0.108 0.000 1.050 20 K CA 1.354 57.568 56.287 -0.122 0.000 0.929 20 K CB -0.494 31.959 32.500 -0.079 0.000 0.714 20 K HN 0.417 nan 8.250 nan 0.000 0.443 21 A N 0.866 123.609 122.820 -0.128 0.000 1.873 21 A HA -0.243 4.077 4.320 0.000 0.000 0.218 21 A C 2.270 179.826 177.584 -0.047 0.000 1.193 21 A CA 2.491 54.481 52.037 -0.079 0.000 0.629 21 A CB -1.248 17.703 19.000 -0.082 0.000 0.826 21 A HN 0.353 nan 8.150 nan 0.000 0.447 22 T N -0.665 113.804 114.554 -0.143 0.000 2.652 22 T HA -0.208 4.142 4.350 0.000 0.000 0.267 22 T C 2.110 176.817 174.700 0.012 0.000 1.039 22 T CA 1.846 63.883 62.100 -0.105 0.000 1.153 22 T CB -0.335 68.360 68.868 -0.287 0.000 0.863 22 T HN 0.585 nan 8.240 nan 0.000 0.428 23 Q N 1.011 120.790 119.800 -0.035 0.000 2.030 23 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 23 Q C 2.237 178.276 176.000 0.064 0.000 0.986 23 Q CA 1.685 57.503 55.803 0.025 0.000 0.843 23 Q CB -0.908 27.832 28.738 0.003 0.000 0.904 23 Q HN 0.383 nan 8.270 nan 0.000 0.420 24 V N 0.660 120.602 119.914 0.047 0.000 2.324 24 V HA -0.248 3.872 4.120 0.000 0.000 0.250 24 V C 2.062 178.205 176.094 0.082 0.000 1.060 24 V CA 2.039 64.369 62.300 0.050 0.000 1.042 24 V CB -0.870 30.969 31.823 0.025 0.000 0.650 24 V HN 0.474 nan 8.190 nan 0.000 0.450 25 F N 0.399 120.335 119.950 -0.024 0.000 2.075 25 F HA -0.189 4.338 4.527 0.000 0.000 0.297 25 F C 2.111 177.921 175.800 0.016 0.000 1.113 25 F CA 1.793 59.786 58.000 -0.012 0.000 1.218 25 F CB -0.282 38.715 39.000 -0.004 0.000 0.984 25 F HN 0.019 nan 8.300 nan 0.000 0.472 26 L N 0.188 121.529 121.223 0.196 0.000 1.990 26 L HA -0.289 4.051 4.340 0.000 0.000 0.213 26 L C 2.178 179.096 176.870 0.079 0.000 1.072 26 L CA 1.743 56.652 54.840 0.114 0.000 0.755 26 L CB -1.026 41.139 42.059 0.177 0.000 0.889 26 L HN 0.118 nan 8.230 nan 0.000 0.432 27 D N -0.166 120.296 120.400 0.102 0.000 2.182 27 D HA -0.160 4.480 4.640 0.000 0.000 0.201 27 D C 1.604 177.971 176.300 0.112 0.000 0.986 27 D CA 1.066 55.166 54.000 0.166 0.000 0.847 27 D CB -0.268 40.593 40.800 0.102 0.000 0.942 27 D HN 0.323 nan 8.370 nan 0.000 0.467 28 N N -0.564 118.086 118.700 -0.083 0.000 2.268 28 N HA 0.016 4.756 4.740 0.000 0.000 0.204 28 N C 0.636 175.919 175.510 -0.378 0.000 1.124 28 N CA 0.392 53.312 53.050 -0.218 0.000 0.838 28 N CB 0.870 39.239 38.487 -0.196 0.000 0.994 28 N HN 0.264 nan 8.380 nan 0.000 0.489 29 T N -3.658 110.660 114.554 -0.393 0.000 3.130 29 T HA 0.025 4.375 4.350 0.000 0.000 0.288 29 T C 1.489 176.017 174.700 -0.287 0.000 0.936 29 T CA -0.437 61.407 62.100 -0.426 0.000 0.897 29 T CB -0.673 67.819 68.868 -0.627 0.000 1.178 29 T HN 0.190 nan 8.240 nan 0.000 0.543 30 Y N 2.271 122.498 120.300 -0.122 0.000 2.421 30 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 30 Y C 2.309 178.178 175.900 -0.052 0.000 1.136 30 Y CA 0.842 58.906 58.100 -0.059 0.000 1.255 30 Y CB -0.502 37.953 38.460 -0.009 0.000 0.991 30 Y HN 0.286 nan 8.280 nan 0.000 0.552 31 Q N 2.289 121.790 119.800 -0.497 0.000 2.444 31 Q HA 0.211 4.551 4.340 0.000 0.000 0.206 31 Q C 0.837 176.735 176.000 -0.170 0.000 0.948 31 Q CA 0.851 56.480 55.803 -0.291 0.000 0.946 31 Q CB -0.453 28.026 28.738 -0.432 0.000 1.027 31 Q HN 0.615 nan 8.270 nan 0.000 0.513 32 G N 1.237 109.938 108.800 -0.165 0.000 2.862 32 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 32 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 32 G C -0.701 174.111 174.900 -0.147 0.000 1.134 32 G CA -0.246 44.786 45.100 -0.113 0.000 0.791 32 G HN 0.331 nan 8.290 nan 0.000 0.592 33 I N 3.428 123.921 120.570 -0.128 0.000 2.623 33 I HA 0.213 4.384 4.170 0.000 0.000 0.275 33 I C -1.760 174.343 176.117 -0.023 0.000 1.108 33 I CA -2.141 59.064 61.300 -0.159 0.000 1.120 33 I CB 2.062 39.840 38.000 -0.370 0.000 1.249 33 I HN 0.258 nan 8.210 nan 0.000 0.500 34 P HA -0.132 nan 4.420 nan 0.000 0.218 34 P C 1.066 178.429 177.300 0.105 0.000 1.148 34 P CA 1.287 64.419 63.100 0.052 0.000 0.822 34 P CB 0.352 32.067 31.700 0.025 0.000 0.784 35 E N -1.507 118.783 120.200 0.151 0.000 2.110 35 E HA -0.168 4.182 4.350 0.000 0.000 0.193 35 E C 0.968 177.719 176.600 0.253 0.000 0.988 35 E CA 1.183 57.704 56.400 0.202 0.000 0.804 35 E CB -1.000 28.860 29.700 0.266 0.000 0.745 35 E HN 0.415 nan 8.360 nan 0.000 0.458 36 Y N 1.407 121.711 120.300 0.007 0.000 2.532 36 Y HA 0.166 4.716 4.550 0.000 0.000 0.283 36 Y C -0.014 175.905 175.900 0.031 0.000 1.181 36 Y CA -0.523 57.585 58.100 0.014 0.000 1.256 36 Y CB -1.236 37.234 38.460 0.016 0.000 1.112 36 Y HN 0.098 nan 8.280 nan 0.000 0.521 37 N N -0.101 118.710 118.700 0.184 0.000 2.701 37 N HA -0.276 4.464 4.740 0.000 0.000 0.250 37 N C -0.463 175.195 175.510 0.247 0.000 1.046 37 N CA 0.592 53.750 53.050 0.180 0.000 0.733 37 N CB -1.826 36.760 38.487 0.166 0.000 0.973 37 N HN 0.394 nan 8.380 nan 0.000 0.541 38 I N 0.757 121.436 120.570 0.182 0.000 2.330 38 I HA 0.183 4.353 4.170 0.000 0.000 0.289 38 I C 0.621 176.788 176.117 0.084 0.000 1.001 38 I CA -0.486 60.908 61.300 0.157 0.000 1.193 38 I CB 1.093 39.145 38.000 0.086 0.000 1.345 38 I HN -0.057 nan 8.210 nan 0.000 0.461 39 K N 5.945 126.405 120.400 0.099 0.000 2.087 39 K HA 0.423 4.743 4.320 0.000 0.000 0.255 39 K C -0.408 176.188 176.600 -0.005 0.000 0.988 39 K CA -1.030 55.271 56.287 0.023 0.000 0.915 39 K CB 1.177 33.664 32.500 -0.021 0.000 1.043 39 K HN 0.392 nan 8.250 nan 0.000 0.457 40 K N 1.674 122.063 120.400 -0.019 0.000 2.472 40 K HA -0.050 4.270 4.320 0.000 0.000 0.280 40 K C 0.605 177.199 176.600 -0.011 0.000 1.028 40 K CA -0.052 56.229 56.287 -0.009 0.000 1.045 40 K CB 0.292 32.791 32.500 -0.002 0.000 0.902 40 K HN 0.299 nan 8.250 nan 0.000 0.478 41 L N 1.777 123.015 121.223 0.026 0.000 2.513 41 L HA 0.113 4.453 4.340 0.000 0.000 0.222 41 L C -0.104 176.791 176.870 0.043 0.000 1.096 41 L CA 1.074 55.904 54.840 -0.016 0.000 0.857 41 L CB 0.315 42.385 42.059 0.017 0.000 1.026 41 L HN 0.611 nan 8.230 nan 0.000 0.469 42 D N -0.114 120.379 120.400 0.154 0.000 2.613 42 D HA 0.235 4.875 4.640 0.000 0.000 0.230 42 D C -2.761 173.654 176.300 0.191 0.000 1.365 42 D CA -1.310 52.794 54.000 0.174 0.000 0.976 42 D CB 2.369 43.255 40.800 0.143 0.000 1.415 42 D HN -0.181 nan 8.370 nan 0.000 0.589 43 P HA 0.385 nan 4.420 nan 0.000 0.274 43 P C -0.376 176.951 177.300 0.046 0.000 1.237 43 P CA -0.568 62.583 63.100 0.084 0.000 0.793 43 P CB 1.566 33.309 31.700 0.071 0.000 0.977 44 I N 0.256 120.837 120.570 0.019 0.000 2.533 44 I HA 0.297 4.467 4.170 0.000 0.000 0.290 44 I C -0.917 175.188 176.117 -0.021 0.000 1.056 44 I CA -0.377 60.906 61.300 -0.029 0.000 1.057 44 I CB 2.062 40.000 38.000 -0.103 0.000 1.240 44 I HN 0.197 nan 8.210 nan 0.000 0.423 45 T N 7.829 122.371 114.554 -0.019 0.000 2.794 45 T HA 0.542 4.892 4.350 0.000 0.000 0.280 45 T C -0.167 174.521 174.700 -0.021 0.000 0.987 45 T CA -0.294 61.803 62.100 -0.006 0.000 0.993 45 T CB 1.133 70.005 68.868 0.007 0.000 0.939 45 T HN 0.314 nan 8.240 nan 0.000 0.449 46 I N 5.364 125.926 120.570 -0.012 0.000 2.307 46 I HA 0.239 4.409 4.170 0.000 0.000 0.289 46 I C -1.613 174.511 176.117 0.012 0.000 1.021 46 I CA -2.565 58.726 61.300 -0.015 0.000 1.224 46 I CB 2.022 40.006 38.000 -0.027 0.000 1.376 46 I HN 0.402 nan 8.210 nan 0.000 0.470 47 P HA -0.108 nan 4.420 nan 0.000 0.215 47 P C 0.246 177.568 177.300 0.038 0.000 1.153 47 P CA 1.022 64.134 63.100 0.020 0.000 0.853 47 P CB 0.326 32.031 31.700 0.009 0.000 0.788 48 S N -1.649 114.075 115.700 0.039 0.000 2.533 48 S HA 0.621 5.091 4.470 0.000 0.000 0.271 48 S C -2.179 172.461 174.600 0.067 0.000 1.143 48 S CA -0.528 57.707 58.200 0.059 0.000 0.891 48 S CB 0.482 63.707 63.200 0.041 0.000 1.105 48 S HN -0.144 nan 8.310 nan 0.000 0.468 49 L N 3.913 125.206 121.223 0.117 0.000 2.555 49 L HA 0.554 4.894 4.340 0.000 0.000 0.264 49 L C -0.963 176.022 176.870 0.192 0.000 0.972 49 L CA 0.099 55.020 54.840 0.135 0.000 0.876 49 L CB 1.572 43.708 42.059 0.128 0.000 1.216 49 L HN 0.771 nan 8.230 nan 0.000 0.415 50 E N 4.451 124.723 120.200 0.119 0.000 2.195 50 E HA 0.700 5.050 4.350 0.000 0.000 0.271 50 E C -1.058 175.596 176.600 0.090 0.000 0.923 50 E CA -0.867 55.590 56.400 0.096 0.000 0.790 50 E CB 2.674 32.406 29.700 0.054 0.000 1.155 50 E HN 0.453 nan 8.360 nan 0.000 0.402 51 K N -0.564 119.886 120.400 0.083 0.000 2.568 51 K HA 0.456 4.776 4.320 0.000 0.000 0.273 51 K C -1.459 175.167 176.600 0.044 0.000 0.951 51 K CA -0.865 55.461 56.287 0.065 0.000 0.854 51 K CB 1.708 34.259 32.500 0.085 0.000 1.424 51 K HN 0.416 nan 8.250 nan 0.000 0.427 52 S N 2.609 118.326 115.700 0.028 0.000 2.449 52 S HA 0.503 4.973 4.470 0.000 0.000 0.310 52 S C 0.417 175.020 174.600 0.004 0.000 1.096 52 S CA -0.932 57.276 58.200 0.014 0.000 1.095 52 S CB 0.520 63.723 63.200 0.005 0.000 1.007 52 S HN 0.535 nan 8.310 nan 0.000 0.474 53 I N 2.082 122.649 120.570 -0.005 0.000 3.079 53 I HA 0.168 4.338 4.170 0.000 0.000 0.295 53 I C 1.752 177.834 176.117 -0.059 0.000 1.094 53 I CA -0.522 60.762 61.300 -0.027 0.000 1.295 53 I CB 0.378 38.357 38.000 -0.036 0.000 1.443 53 I HN 0.726 nan 8.210 nan 0.000 0.607 54 E N 2.151 122.303 120.200 -0.080 0.000 2.044 54 E HA -0.076 4.274 4.350 0.000 0.000 0.209 54 E C 1.736 178.262 176.600 -0.124 0.000 0.917 54 E CA 0.897 57.249 56.400 -0.080 0.000 0.963 54 E CB -0.032 29.631 29.700 -0.063 0.000 0.919 54 E HN 0.431 nan 8.360 nan 0.000 0.528 55 K N 0.635 120.926 120.400 -0.181 0.000 2.155 55 K HA -0.019 4.301 4.320 0.000 0.000 0.203 55 K C 1.087 177.494 176.600 -0.321 0.000 1.052 55 K CA 0.474 56.635 56.287 -0.209 0.000 0.948 55 K CB -0.319 32.075 32.500 -0.176 0.000 0.728 55 K HN 0.257 nan 8.250 nan 0.000 0.448 56 I N 0.021 120.290 120.570 -0.501 0.000 2.379 56 I HA 0.069 4.239 4.170 0.000 0.000 0.290 56 I C -0.335 175.676 176.117 -0.177 0.000 1.063 56 I CA -0.250 60.827 61.300 -0.372 0.000 1.351 56 I CB 0.572 38.303 38.000 -0.448 0.000 1.410 56 I HN -0.040 nan 8.210 nan 0.000 0.505 57 N N 5.920 124.559 118.700 -0.102 0.000 2.598 57 N HA 0.072 4.812 4.740 0.000 0.000 0.300 57 N C -0.941 174.557 175.510 -0.019 0.000 1.224 57 N CA -0.095 52.926 53.050 -0.047 0.000 1.125 57 N CB 0.235 38.708 38.487 -0.024 0.000 1.468 57 N HN 0.470 nan 8.380 nan 0.000 0.504 58 L N 3.107 124.319 121.223 -0.018 0.000 2.287 58 L HA 0.343 4.683 4.340 0.000 0.000 0.287 58 L C -0.683 176.201 176.870 0.023 0.000 1.022 58 L CA -0.704 54.151 54.840 0.025 0.000 0.814 58 L CB 1.044 43.129 42.059 0.043 0.000 1.217 58 L HN 0.181 nan 8.230 nan 0.000 0.420 59 N N 4.173 122.889 118.700 0.027 0.000 2.434 59 N HA 0.430 5.170 4.740 0.000 0.000 0.272 59 N C -1.090 174.424 175.510 0.007 0.000 1.040 59 N CA -0.275 52.786 53.050 0.018 0.000 0.956 59 N CB 2.097 40.592 38.487 0.013 0.000 1.108 59 N HN 0.299 nan 8.380 nan 0.000 0.481 60 V N 2.534 122.446 119.914 -0.002 0.000 2.444 60 V HA 0.452 4.572 4.120 0.000 0.000 0.294 60 V C 0.121 176.163 176.094 -0.087 0.000 1.022 60 V CA -0.788 61.468 62.300 -0.072 0.000 0.850 60 V CB 1.667 33.471 31.823 -0.032 0.000 0.992 60 V HN 0.577 nan 8.190 nan 0.000 0.426 61 R N 4.028 124.422 120.500 -0.177 0.000 2.670 61 R HA 0.622 4.962 4.340 0.000 0.000 0.289 61 R C -1.992 174.163 176.300 -0.243 0.000 0.965 61 R CA -0.531 55.511 56.100 -0.096 0.000 0.899 61 R CB 1.782 32.066 30.300 -0.028 0.000 1.173 61 R HN 0.606 nan 8.270 nan 0.000 0.456 62 Y N 1.887 122.207 120.300 0.033 0.000 2.393 62 Y HA 0.430 4.980 4.550 0.000 0.000 0.341 62 Y C -0.165 175.752 175.900 0.028 0.000 0.988 62 Y CA -0.922 57.200 58.100 0.036 0.000 1.078 62 Y CB 2.197 40.684 38.460 0.045 0.000 1.203 62 Y HN 0.485 nan 8.280 nan 0.000 0.453 63 N N 3.322 122.118 118.700 0.160 0.000 2.314 63 N HA 0.206 4.946 4.740 0.000 0.000 0.294 63 N C -1.197 174.369 175.510 0.093 0.000 1.029 63 N CA -0.688 52.422 53.050 0.099 0.000 0.845 63 N CB 1.380 39.901 38.487 0.056 0.000 1.321 63 N HN 0.659 nan 8.380 nan 0.000 0.481 64 N N 0.929 119.671 118.700 0.071 0.000 2.667 64 N HA -0.199 4.542 4.740 0.000 0.000 0.263 64 N C -0.740 174.812 175.510 0.070 0.000 1.038 64 N CA 0.542 53.626 53.050 0.056 0.000 0.749 64 N CB -0.812 37.702 38.487 0.044 0.000 0.892 64 N HN 0.561 nan 8.380 nan 0.000 0.546 65 L N 0.428 121.696 121.223 0.075 0.000 2.369 65 L HA 0.102 4.442 4.340 0.000 0.000 0.279 65 L C 1.209 178.112 176.870 0.055 0.000 1.108 65 L CA 0.111 54.996 54.840 0.075 0.000 0.852 65 L CB 0.507 42.597 42.059 0.053 0.000 1.169 65 L HN 0.075 nan 8.230 nan 0.000 0.452 66 K N 3.778 124.218 120.400 0.067 0.000 2.273 66 K HA 0.318 4.638 4.320 0.000 0.000 0.287 66 K C -1.004 175.652 176.600 0.093 0.000 1.089 66 K CA -0.502 55.824 56.287 0.064 0.000 0.909 66 K CB 0.768 33.305 32.500 0.061 0.000 1.123 66 K HN 0.325 nan 8.250 nan 0.000 0.473 67 V N 4.678 124.648 119.914 0.092 0.000 2.350 67 V HA 0.215 4.335 4.120 0.000 0.000 0.276 67 V C 0.258 176.463 176.094 0.186 0.000 1.028 67 V CA -0.671 61.726 62.300 0.161 0.000 0.860 67 V CB 0.918 32.801 31.823 0.100 0.000 0.990 67 V HN 0.908 nan 8.190 nan 0.000 0.453 68 T N 0.711 115.395 114.554 0.217 0.000 2.932 68 T HA 0.794 5.144 4.350 0.000 0.000 0.289 68 T C 0.750 175.581 174.700 0.217 0.000 1.039 68 T CA 0.014 62.226 62.100 0.186 0.000 1.024 68 T CB 1.965 70.900 68.868 0.111 0.000 1.090 68 T HN 1.400 nan 8.240 nan 0.000 0.496 69 G N -0.013 108.871 108.800 0.140 0.000 2.229 69 G HA2 -0.182 3.779 3.960 0.000 0.000 0.189 69 G HA3 -0.182 3.779 3.960 0.000 0.000 0.189 69 G C 0.392 175.270 174.900 -0.037 0.000 1.000 69 G CA -0.139 44.986 45.100 0.042 0.000 0.663 69 G HN 0.613 nan 8.290 nan 0.000 0.493 70 F N 1.970 121.913 119.950 -0.010 0.000 2.615 70 F HA 0.148 4.676 4.527 0.000 0.000 0.297 70 F C 2.616 178.355 175.800 -0.102 0.000 1.124 70 F CA 1.525 59.511 58.000 -0.024 0.000 1.451 70 F CB 0.157 39.140 39.000 -0.028 0.000 1.103 70 F HN 0.376 nan 8.300 nan 0.000 0.569 71 K N 0.126 120.457 120.400 -0.114 0.000 2.209 71 K HA -0.165 4.155 4.320 0.000 0.000 0.204 71 K C 0.684 177.124 176.600 -0.266 0.000 1.048 71 K CA 2.055 58.041 56.287 -0.503 0.000 0.940 71 K CB -0.641 31.092 32.500 -1.278 0.000 0.729 71 K HN 0.251 nan 8.250 nan 0.000 0.451 72 N N 1.790 120.400 118.700 -0.150 0.000 2.268 72 N HA -0.025 4.715 4.740 0.000 0.000 0.204 72 N C -0.635 174.855 175.510 -0.033 0.000 1.124 72 N CA -0.347 52.652 53.050 -0.084 0.000 0.838 72 N CB 0.418 38.860 38.487 -0.076 0.000 0.994 72 N HN 0.397 nan 8.380 nan 0.000 0.489 73 Q N 0.802 120.598 119.800 -0.007 0.000 2.332 73 Q HA 0.195 4.535 4.340 0.000 0.000 0.263 73 Q C -0.613 175.442 176.000 0.091 0.000 0.979 73 Q CA -0.079 55.753 55.803 0.049 0.000 0.885 73 Q CB 0.842 29.647 28.738 0.113 0.000 1.218 73 Q HN -0.173 nan 8.270 nan 0.000 0.405 74 K N 3.804 124.270 120.400 0.110 0.000 2.323 74 K HA 0.406 4.726 4.320 0.000 0.000 0.259 74 K C -0.258 176.444 176.600 0.170 0.000 0.947 74 K CA -0.869 55.486 56.287 0.113 0.000 0.819 74 K CB 1.612 34.159 32.500 0.079 0.000 1.109 74 K HN 0.720 nan 8.250 nan 0.000 0.429 75 I N 2.345 123.022 120.570 0.179 0.000 2.906 75 I HA -0.251 3.919 4.170 0.000 0.000 0.301 75 I C 1.240 177.483 176.117 0.209 0.000 1.221 75 I CA 0.992 62.433 61.300 0.235 0.000 1.435 75 I CB 0.236 38.343 38.000 0.178 0.000 1.345 75 I HN 0.690 nan 8.210 nan 0.000 0.558 76 S N 3.558 119.417 115.700 0.264 0.000 2.604 76 S HA 0.168 4.638 4.470 0.000 0.000 0.235 76 S C 0.015 174.784 174.600 0.282 0.000 1.043 76 S CA -0.387 57.948 58.200 0.226 0.000 0.997 76 S CB 0.183 63.513 63.200 0.216 0.000 0.956 76 S HN 0.799 nan 8.310 nan 0.000 0.535 77 H N -0.589 118.615 119.070 0.223 0.000 3.086 77 H HA 0.620 5.176 4.556 0.000 0.000 0.353 77 H C -2.240 173.284 175.328 0.327 0.000 1.134 77 H CA -0.656 55.515 56.048 0.205 0.000 1.248 77 H CB 1.362 31.200 29.762 0.127 0.000 1.878 77 H HN 0.167 nan 8.280 nan 0.000 0.527 78 F N 2.973 122.705 119.950 -0.364 0.000 2.596 78 F HA 0.598 5.125 4.527 0.000 0.000 0.311 78 F C -1.388 174.248 175.800 -0.273 0.000 1.116 78 F CA -0.071 57.834 58.000 -0.157 0.000 0.957 78 F CB 2.521 41.502 39.000 -0.032 0.000 1.250 78 F HN 0.561 nan 8.300 nan 0.000 0.444 79 T N 6.249 120.413 114.554 -0.651 0.000 3.172 79 T HA 0.562 4.912 4.350 0.000 0.000 0.320 79 T C -2.357 172.074 174.700 -0.448 0.000 1.085 79 T CA -0.458 61.431 62.100 -0.352 0.000 1.052 79 T CB 1.432 70.198 68.868 -0.170 0.000 1.107 79 T HN 0.498 nan 8.240 nan 0.000 0.458 80 L N 5.728 126.842 121.223 -0.182 0.000 2.482 80 L HA 0.691 5.031 4.340 0.000 0.000 0.269 80 L C -0.680 176.152 176.870 -0.064 0.000 0.967 80 L CA -1.071 53.687 54.840 -0.136 0.000 0.851 80 L CB 1.280 43.349 42.059 0.018 0.000 1.242 80 L HN 0.501 nan 8.230 nan 0.000 0.404 81 V N 4.822 124.685 119.914 -0.084 0.000 2.322 81 V HA 0.400 4.520 4.120 0.000 0.000 0.258 81 V C 1.395 177.470 176.094 -0.031 0.000 1.074 81 V CA -0.048 62.224 62.300 -0.046 0.000 0.909 81 V CB 0.534 32.327 31.823 -0.049 0.000 1.090 81 V HN 0.937 nan 8.190 nan 0.000 0.486 82 R N 2.983 123.480 120.500 -0.005 0.000 2.170 82 R HA -0.140 4.200 4.340 0.000 0.000 0.242 82 R C 1.023 177.329 176.300 0.010 0.000 1.145 82 R CA 2.277 58.383 56.100 0.011 0.000 0.984 82 R CB -0.898 29.418 30.300 0.028 0.000 0.869 82 R HN 0.642 nan 8.270 nan 0.000 0.455 83 D N 0.047 120.449 120.400 0.003 0.000 2.077 83 D HA -0.156 4.484 4.640 0.000 0.000 0.193 83 D C 1.633 177.935 176.300 0.002 0.000 0.989 83 D CA 2.059 56.063 54.000 0.005 0.000 0.831 83 D CB -1.008 39.793 40.800 0.001 0.000 0.979 83 D HN 0.343 nan 8.370 nan 0.000 0.449 84 T N -1.241 113.307 114.554 -0.011 0.000 3.086 84 T HA 0.075 4.425 4.350 0.000 0.000 0.250 84 T C 0.283 174.967 174.700 -0.027 0.000 1.074 84 T CA 0.230 62.321 62.100 -0.015 0.000 0.988 84 T CB -0.202 68.651 68.868 -0.025 0.000 0.988 84 T HN 0.257 nan 8.240 nan 0.000 0.530 85 K N -0.878 119.500 120.400 -0.037 0.000 3.510 85 K HA -0.099 4.221 4.320 0.000 0.000 0.280 85 K C 0.283 176.803 176.600 -0.133 0.000 1.307 85 K CA 0.541 56.801 56.287 -0.044 0.000 0.955 85 K CB -2.456 30.045 32.500 0.002 0.000 1.363 85 K HN 0.417 nan 8.250 nan 0.000 0.492 86 A N 2.000 124.733 122.820 -0.145 0.000 2.522 86 A HA 0.419 4.739 4.320 0.000 0.000 0.256 86 A C 0.555 177.935 177.584 -0.341 0.000 1.086 86 A CA 0.059 51.963 52.037 -0.221 0.000 0.763 86 A CB 0.325 19.228 19.000 -0.161 0.000 1.024 86 A HN 0.142 nan 8.150 nan 0.000 0.502 87 V N 3.377 122.959 119.914 -0.554 0.000 2.612 87 V HA 0.515 4.635 4.120 0.000 0.000 0.301 87 V C 0.278 175.989 176.094 -0.639 0.000 1.046 87 V CA -0.657 61.212 62.300 -0.720 0.000 0.946 87 V CB 1.622 32.780 31.823 -1.108 0.000 1.003 87 V HN 1.009 nan 8.190 nan 0.000 0.459 88 N N 3.013 121.399 118.700 -0.524 0.000 2.697 88 N HA 0.496 5.236 4.740 0.000 0.000 0.271 88 N C -1.503 173.921 175.510 -0.143 0.000 1.149 88 N CA -0.474 52.393 53.050 -0.305 0.000 0.939 88 N CB 1.309 39.689 38.487 -0.178 0.000 1.534 88 N HN 0.637 nan 8.380 nan 0.000 0.556 89 F N 1.369 121.259 119.950 -0.100 0.000 2.599 89 F HA 0.695 5.222 4.527 0.000 0.000 0.311 89 F C -1.503 174.418 175.800 0.202 0.000 1.076 89 F CA -0.757 57.315 58.000 0.120 0.000 0.937 89 F CB 1.471 40.617 39.000 0.243 0.000 1.282 89 F HN 0.031 nan 8.300 nan 0.000 0.460 90 K N 1.081 121.721 120.400 0.401 0.000 2.435 90 K HA 0.693 5.013 4.320 0.000 0.000 0.251 90 K C -1.323 175.556 176.600 0.465 0.000 0.954 90 K CA -1.013 55.422 56.287 0.247 0.000 0.820 90 K CB 2.580 35.145 32.500 0.109 0.000 1.292 90 K HN 0.898 nan 8.250 nan 0.000 0.436 91 T N -1.346 113.484 114.554 0.459 0.000 2.900 91 T HA 0.452 4.802 4.350 0.000 0.000 0.295 91 T C -0.645 174.242 174.700 0.313 0.000 1.044 91 T CA -1.073 61.278 62.100 0.418 0.000 0.995 91 T CB 1.603 70.760 68.868 0.482 0.000 1.072 91 T HN 0.335 nan 8.240 nan 0.000 0.473 92 K N 0.916 121.461 120.400 0.241 0.000 2.172 92 K HA 0.699 5.019 4.320 0.000 0.000 0.276 92 K C -1.202 175.478 176.600 0.134 0.000 1.013 92 K CA -0.820 55.595 56.287 0.212 0.000 0.913 92 K CB 1.775 34.388 32.500 0.188 0.000 1.055 92 K HN 0.494 nan 8.250 nan 0.000 0.461 93 V N 3.639 123.611 119.914 0.097 0.000 2.851 93 V HA 0.342 4.462 4.120 0.000 0.000 0.307 93 V C -1.812 174.274 176.094 -0.012 0.000 1.129 93 V CA -0.870 61.397 62.300 -0.054 0.000 0.932 93 V CB 2.120 33.742 31.823 -0.335 0.000 1.024 93 V HN 0.775 nan 8.190 nan 0.000 0.426 94 N N 6.176 124.847 118.700 -0.048 0.000 2.421 94 N HA 0.641 5.381 4.740 0.000 0.000 0.285 94 N C -0.883 174.602 175.510 -0.042 0.000 1.027 94 N CA -0.087 52.931 53.050 -0.054 0.000 0.918 94 N CB 1.644 40.099 38.487 -0.054 0.000 1.152 94 N HN 0.687 nan 8.380 nan 0.000 0.485 95 F N -1.510 118.358 119.950 -0.136 0.000 2.620 95 F HA 0.730 5.257 4.527 0.000 0.000 0.320 95 F C -0.484 175.311 175.800 -0.008 0.000 1.069 95 F CA -0.901 57.048 58.000 -0.086 0.000 0.953 95 F CB 1.356 40.316 39.000 -0.067 0.000 1.322 95 F HN 0.042 nan 8.300 nan 0.000 0.479 96 T N 1.648 116.310 114.554 0.180 0.000 2.824 96 T HA 0.766 5.116 4.350 0.000 0.000 0.282 96 T C -0.827 174.024 174.700 0.252 0.000 0.993 96 T CA -0.571 61.592 62.100 0.105 0.000 0.967 96 T CB 1.435 70.342 68.868 0.065 0.000 0.960 96 T HN 0.953 nan 8.240 nan 0.000 0.441 97 A N 2.976 125.922 122.820 0.209 0.000 2.319 97 A HA 0.710 5.030 4.320 0.000 0.000 0.310 97 A C -0.416 177.241 177.584 0.123 0.000 1.152 97 A CA -0.699 51.456 52.037 0.197 0.000 0.783 97 A CB 0.848 19.984 19.000 0.225 0.000 1.184 97 A HN 0.806 nan 8.150 nan 0.000 0.474 98 E N 1.380 121.646 120.200 0.110 0.000 2.199 98 E HA 0.642 4.992 4.350 0.000 0.000 0.265 98 E C 0.251 176.910 176.600 0.099 0.000 0.882 98 E CA -0.191 56.267 56.400 0.096 0.000 0.759 98 E CB 2.098 31.844 29.700 0.078 0.000 1.148 98 E HN 1.022 nan 8.360 nan 0.000 0.412 99 G N 2.680 111.548 108.800 0.114 0.000 2.450 99 G HA2 0.180 4.140 3.960 0.000 0.000 0.273 99 G HA3 0.180 4.140 3.960 0.000 0.000 0.273 99 G C -1.489 173.478 174.900 0.111 0.000 1.221 99 G CA -0.783 44.383 45.100 0.110 0.000 0.900 99 G HN 0.321 nan 8.290 nan 0.000 0.483 100 K N -0.075 120.387 120.400 0.104 0.000 2.206 100 K HA 0.674 4.994 4.320 0.000 0.000 0.264 100 K C -1.161 175.461 176.600 0.037 0.000 0.967 100 K CA -0.592 55.732 56.287 0.062 0.000 0.844 100 K CB 1.517 34.040 32.500 0.038 0.000 1.099 100 K HN 0.400 nan 8.250 nan 0.000 0.441 101 L N 5.440 126.650 121.223 -0.021 0.000 2.272 101 L HA 0.428 4.768 4.340 0.000 0.000 0.289 101 L C -1.423 175.369 176.870 -0.130 0.000 1.032 101 L CA -0.421 54.319 54.840 -0.165 0.000 0.810 101 L CB 1.552 43.517 42.059 -0.157 0.000 1.205 101 L HN 0.383 nan 8.230 nan 0.000 0.422 102 V N 6.626 126.443 119.914 -0.162 0.000 2.384 102 V HA 0.479 4.599 4.120 0.000 0.000 0.287 102 V C -0.116 175.921 176.094 -0.095 0.000 1.020 102 V CA -0.559 61.687 62.300 -0.090 0.000 0.850 102 V CB 1.477 33.265 31.823 -0.058 0.000 0.987 102 V HN 0.513 nan 8.190 nan 0.000 0.436 103 I N 4.317 124.865 120.570 -0.036 0.000 2.382 103 I HA 0.480 4.650 4.170 0.000 0.000 0.286 103 I C -0.010 176.138 176.117 0.052 0.000 1.002 103 I CA -0.170 61.127 61.300 -0.005 0.000 1.135 103 I CB 1.748 39.736 38.000 -0.021 0.000 1.288 103 I HN 0.754 nan 8.210 nan 0.000 0.448 104 E N 6.371 126.599 120.200 0.047 0.000 2.187 104 E HA 0.456 4.806 4.350 0.000 0.000 0.268 104 E C -1.503 175.142 176.600 0.076 0.000 0.896 104 E CA -0.790 55.644 56.400 0.056 0.000 0.766 104 E CB 1.723 31.439 29.700 0.027 0.000 1.142 104 E HN 0.258 nan 8.360 nan 0.000 0.408 105 L N 6.968 128.246 121.223 0.091 0.000 2.314 105 L HA 0.319 4.659 4.340 0.000 0.000 0.275 105 L C -2.017 174.885 176.870 0.053 0.000 1.068 105 L CA -2.311 52.580 54.840 0.085 0.000 0.894 105 L CB 0.670 42.801 42.059 0.121 0.000 1.275 105 L HN 0.488 nan 8.230 nan 0.000 0.432 106 P HA -0.083 nan 4.420 nan 0.000 0.230 106 P C 0.895 178.206 177.300 0.019 0.000 1.158 106 P CA 0.744 63.857 63.100 0.022 0.000 0.769 106 P CB 0.331 32.040 31.700 0.014 0.000 0.807 107 K N 0.447 120.860 120.400 0.023 0.000 1.991 107 K HA -0.146 4.174 4.320 0.000 0.000 0.212 107 K C 2.140 178.754 176.600 0.024 0.000 1.049 107 K CA 2.381 58.681 56.287 0.022 0.000 0.932 107 K CB -1.732 30.784 32.500 0.026 0.000 0.717 107 K HN 0.229 nan 8.250 nan 0.000 0.441 108 S N 0.065 115.785 115.700 0.032 0.000 2.478 108 S HA 0.007 4.477 4.470 0.000 0.000 0.222 108 S C 0.526 175.139 174.600 0.021 0.000 1.008 108 S CA 0.114 58.331 58.200 0.029 0.000 0.928 108 S CB -0.449 62.776 63.200 0.042 0.000 0.781 108 S HN 0.448 nan 8.310 nan 0.000 0.518 109 S N 0.434 116.148 115.700 0.023 0.000 3.697 109 S HA -0.236 4.234 4.470 0.000 0.000 0.388 109 S C -0.306 174.299 174.600 0.008 0.000 0.941 109 S CA 0.770 58.979 58.200 0.015 0.000 1.247 109 S CB -2.329 60.874 63.200 0.005 0.000 0.904 109 S HN 0.901 nan 8.310 nan 0.000 0.518 110 K N 0.927 121.343 120.400 0.027 0.000 2.274 110 K HA 0.550 4.871 4.320 0.000 0.000 0.262 110 K C -0.764 175.852 176.600 0.026 0.000 0.961 110 K CA -0.414 55.879 56.287 0.010 0.000 0.833 110 K CB 1.334 33.861 32.500 0.045 0.000 1.102 110 K HN 0.402 nan 8.250 nan 0.000 0.436 111 T N 3.859 118.376 114.554 -0.061 0.000 2.792 111 T HA 0.339 4.689 4.350 0.000 0.000 0.280 111 T C -1.227 173.369 174.700 -0.174 0.000 0.990 111 T CA -0.390 61.684 62.100 -0.044 0.000 0.960 111 T CB 0.332 69.171 68.868 -0.049 0.000 0.939 111 T HN 0.363 nan 8.240 nan 0.000 0.439 112 Y N 1.676 121.935 120.300 -0.068 0.000 2.446 112 Y HA 0.608 5.158 4.550 0.000 0.000 0.338 112 Y C 1.133 176.981 175.900 -0.086 0.000 1.055 112 Y CA -0.773 57.275 58.100 -0.087 0.000 1.101 112 Y CB 1.923 40.302 38.460 -0.135 0.000 1.221 112 Y HN 0.699 nan 8.280 nan 0.000 0.460 113 T N -0.740 113.852 114.554 0.063 0.000 2.901 113 T HA 0.964 5.314 4.350 0.000 0.000 0.293 113 T C -0.284 174.428 174.700 0.020 0.000 1.084 113 T CA -0.715 61.395 62.100 0.016 0.000 1.008 113 T CB 2.090 70.954 68.868 -0.008 0.000 1.170 113 T HN 1.058 nan 8.240 nan 0.000 0.509 114 G N 0.142 108.943 108.800 0.003 0.000 2.368 114 G HA2 0.477 4.437 3.960 0.000 0.000 0.293 114 G HA3 0.477 4.437 3.960 0.000 0.000 0.293 114 G C -1.669 173.238 174.900 0.013 0.000 1.467 114 G CA -0.852 44.252 45.100 0.007 0.000 0.804 114 G HN 0.691 nan 8.290 nan 0.000 0.535 115 E N -0.502 119.711 120.200 0.021 0.000 2.360 115 E HA 0.423 4.773 4.350 0.000 0.000 0.269 115 E C -0.457 176.171 176.600 0.047 0.000 1.022 115 E CA -0.110 56.312 56.400 0.036 0.000 0.887 115 E CB 1.855 31.574 29.700 0.032 0.000 0.990 115 E HN 0.652 nan 8.360 nan 0.000 0.426 116 V N 2.919 122.879 119.914 0.077 0.000 2.841 116 V HA 0.468 4.588 4.120 0.000 0.000 0.310 116 V C -0.940 175.220 176.094 0.110 0.000 1.090 116 V CA -0.374 61.988 62.300 0.104 0.000 0.930 116 V CB 2.592 34.514 31.823 0.166 0.000 1.014 116 V HN 0.655 nan 8.190 nan 0.000 0.425 117 T N 7.402 122.011 114.554 0.092 0.000 2.807 117 T HA 0.660 5.010 4.350 0.000 0.000 0.279 117 T C -0.559 174.183 174.700 0.070 0.000 0.993 117 T CA -0.142 62.004 62.100 0.076 0.000 0.970 117 T CB 1.163 70.061 68.868 0.049 0.000 0.950 117 T HN 0.538 nan 8.240 nan 0.000 0.441 118 I N 2.499 123.104 120.570 0.057 0.000 2.474 118 I HA 0.426 4.596 4.170 0.000 0.000 0.294 118 I C 0.076 176.145 176.117 -0.079 0.000 1.005 118 I CA -0.747 60.557 61.300 0.006 0.000 1.113 118 I CB 1.991 39.997 38.000 0.010 0.000 1.289 118 I HN 0.504 nan 8.210 nan 0.000 0.436 119 E N 4.667 124.782 120.200 -0.142 0.000 2.210 119 E HA 0.785 5.135 4.350 0.000 0.000 0.266 119 E C -1.135 175.246 176.600 -0.364 0.000 0.883 119 E CA -0.742 55.507 56.400 -0.252 0.000 0.761 119 E CB 2.550 32.167 29.700 -0.139 0.000 1.156 119 E HN 0.691 nan 8.360 nan 0.000 0.412 120 A N 1.998 124.419 122.820 -0.664 0.000 2.549 120 A HA 0.616 4.936 4.320 0.000 0.000 0.297 120 A C -1.126 176.181 177.584 -0.462 0.000 1.061 120 A CA -0.643 51.043 52.037 -0.583 0.000 0.690 120 A CB 2.160 20.724 19.000 -0.726 0.000 1.287 120 A HN 0.393 nan 8.150 nan 0.000 0.402 121 S N -0.047 115.554 115.700 -0.165 0.000 2.454 121 S HA 0.834 5.304 4.470 0.000 0.000 0.306 121 S C -0.189 174.456 174.600 0.075 0.000 1.100 121 S CA 0.358 58.564 58.200 0.010 0.000 1.087 121 S CB 0.969 64.230 63.200 0.102 0.000 1.019 121 S HN 2.178 nan 8.310 nan 0.000 0.480 122 A N 3.496 126.389 122.820 0.121 0.000 2.568 122 A HA 0.776 5.096 4.320 0.000 0.000 0.291 122 A C -1.355 176.264 177.584 0.057 0.000 1.159 122 A CA -0.721 51.279 52.037 -0.062 0.000 0.679 122 A CB 1.258 20.268 19.000 0.016 0.000 1.285 122 A HN 0.725 nan 8.150 nan 0.000 0.428 123 E N -0.372 119.748 120.200 -0.132 0.000 2.199 123 E HA 0.548 4.898 4.350 0.000 0.000 0.265 123 E C -0.213 176.352 176.600 -0.057 0.000 0.882 123 E CA -0.467 55.956 56.400 0.039 0.000 0.759 123 E CB 1.866 31.631 29.700 0.110 0.000 1.148 123 E HN 0.966 nan 8.360 nan 0.000 0.412 124 G N 1.475 110.263 108.800 -0.019 0.000 2.489 124 G HA2 0.770 4.731 3.960 0.000 0.000 0.327 124 G HA3 0.770 4.731 3.960 0.000 0.000 0.327 124 G C -0.687 173.813 174.900 -0.667 0.000 1.189 124 G CA -0.438 44.429 45.100 -0.389 0.000 0.962 124 G HN 0.557 nan 8.290 nan 0.000 0.486 125 G N -1.706 106.495 108.800 -0.999 0.000 2.677 125 G HA2 0.790 4.750 3.960 0.000 0.000 0.291 125 G HA3 0.790 4.750 3.960 0.000 0.000 0.291 125 G C -1.395 173.065 174.900 -0.734 0.000 1.435 125 G CA 0.119 44.765 45.100 -0.757 0.000 0.826 125 G HN 1.473 nan 8.290 nan 0.000 0.491 126 A N -0.744 121.677 122.820 -0.665 0.000 2.422 126 A HA 0.985 5.305 4.320 0.000 0.000 0.302 126 A C -0.312 177.095 177.584 -0.295 0.000 1.041 126 A CA -0.037 51.779 52.037 -0.367 0.000 0.708 126 A CB 1.725 20.596 19.000 -0.215 0.000 1.257 126 A HN 2.279 nan 8.150 nan 0.000 0.414 127 A N 1.537 124.287 122.820 -0.116 0.000 2.356 127 A HA 0.923 5.243 4.320 0.000 0.000 0.310 127 A C -0.920 176.651 177.584 -0.022 0.000 1.075 127 A CA -0.476 51.455 52.037 -0.178 0.000 0.746 127 A CB 0.639 19.539 19.000 -0.166 0.000 1.221 127 A HN 1.993 nan 8.150 nan 0.000 0.443 128 Y N -0.680 119.537 120.300 -0.139 0.000 2.713 128 Y HA 0.741 5.291 4.550 0.000 0.000 0.335 128 Y C -0.313 175.477 175.900 -0.184 0.000 1.222 128 Y CA -0.780 57.244 58.100 -0.128 0.000 1.061 128 Y CB 0.625 39.024 38.460 -0.101 0.000 1.314 128 Y HN 0.798 nan 8.280 nan 0.000 0.453 129 S N -0.074 115.638 115.700 0.019 0.000 2.532 129 S HA 0.661 5.131 4.470 0.000 0.000 0.301 129 S C -1.512 173.130 174.600 0.070 0.000 1.083 129 S CA -0.752 57.408 58.200 -0.067 0.000 1.025 129 S CB 1.377 64.558 63.200 -0.031 0.000 1.056 129 S HN 0.512 nan 8.310 nan 0.000 0.494 130 Y N 1.732 122.055 120.300 0.038 0.000 2.301 130 Y HA 0.606 5.157 4.550 0.000 0.000 0.328 130 Y C 1.212 177.131 175.900 0.032 0.000 1.242 130 Y CA -0.619 57.486 58.100 0.009 0.000 1.323 130 Y CB 1.253 39.594 38.460 -0.198 0.000 1.266 130 Y HN 1.015 nan 8.280 nan 0.000 0.527 131 S N 0.517 116.379 115.700 0.271 0.000 2.661 131 S HA 0.792 5.262 4.470 0.000 0.000 0.285 131 S C -1.135 173.599 174.600 0.224 0.000 1.138 131 S CA -0.901 57.416 58.200 0.194 0.000 0.855 131 S CB 1.183 64.460 63.200 0.129 0.000 1.136 131 S HN 0.682 nan 8.310 nan 0.000 0.484 132 V N -0.303 119.709 119.914 0.163 0.000 2.439 132 V HA 0.779 4.900 4.120 0.000 0.000 0.282 132 V C -0.408 175.718 176.094 0.053 0.000 1.039 132 V CA -0.643 61.713 62.300 0.092 0.000 0.913 132 V CB 0.588 32.422 31.823 0.019 0.000 0.983 132 V HN 0.966 nan 8.190 nan 0.000 0.460 133 K N 2.822 123.248 120.400 0.043 0.000 2.164 133 K HA 0.656 4.977 4.320 0.000 0.000 0.258 133 K C 0.045 176.660 176.600 0.025 0.000 0.951 133 K CA -0.088 56.225 56.287 0.043 0.000 0.844 133 K CB 1.828 34.364 32.500 0.060 0.000 1.099 133 K HN 1.107 nan 8.250 nan 0.000 0.435 141 H N 0.704 119.683 119.070 -0.152 0.000 2.670 141 H HA 0.341 4.897 4.556 0.000 0.000 0.361 141 H C -0.562 174.645 175.328 -0.202 0.000 1.169 141 H CA -0.685 55.253 56.048 -0.183 0.000 1.198 141 H CB 0.986 30.696 29.762 -0.087 0.000 1.700 141 H HN 0.214 nan 8.280 nan 0.000 0.542 142 Y N 0.794 121.055 120.300 -0.065 0.000 2.359 142 Y HA 0.113 4.663 4.550 0.000 0.000 0.330 142 Y C 0.724 176.536 175.900 -0.146 0.000 1.143 142 Y CA -0.203 57.739 58.100 -0.265 0.000 1.318 142 Y CB 0.604 38.605 38.460 -0.764 0.000 1.234 142 Y HN 0.539 nan 8.280 nan 0.000 0.522 143 E N 2.076 122.372 120.200 0.161 0.000 2.331 143 E HA 0.580 4.930 4.350 0.000 0.000 0.243 143 E C -1.125 175.640 176.600 0.275 0.000 0.925 143 E CA -0.574 55.920 56.400 0.157 0.000 0.760 143 E CB 0.445 30.215 29.700 0.117 0.000 1.254 143 E HN 0.634 nan 8.360 nan 0.000 0.419 144 A N 3.565 126.570 122.820 0.309 0.000 2.515 144 A HA 0.503 4.823 4.320 0.000 0.000 0.263 144 A C 0.833 178.443 177.584 0.042 0.000 1.096 144 A CA 0.534 52.696 52.037 0.207 0.000 0.769 144 A CB -0.011 18.916 19.000 -0.122 0.000 1.040 144 A HN 0.661 nan 8.150 nan 0.000 0.505 145 G N 2.513 111.372 108.800 0.098 0.000 2.563 145 G HA2 0.549 4.509 3.960 0.000 0.000 0.283 145 G HA3 0.549 4.509 3.960 0.000 0.000 0.283 145 G C -2.357 172.558 174.900 0.025 0.000 1.309 145 G CA -1.259 43.879 45.100 0.063 0.000 1.022 145 G HN 0.626 nan 8.290 nan 0.000 0.501 146 P HA 0.123 nan 4.420 nan 0.000 0.268 146 P C -0.343 176.986 177.300 0.049 0.000 1.204 146 P CA 0.169 63.282 63.100 0.023 0.000 0.768 146 P CB 1.071 32.784 31.700 0.023 0.000 0.842 147 E N 2.018 122.243 120.200 0.042 0.000 2.232 147 E HA 0.376 4.726 4.350 0.000 0.000 0.265 147 E C -0.659 175.965 176.600 0.039 0.000 1.001 147 E CA -0.719 55.735 56.400 0.089 0.000 0.870 147 E CB 1.120 30.888 29.700 0.113 0.000 1.175 147 E HN 0.367 nan 8.360 nan 0.000 0.407 148 T N -1.106 113.459 114.554 0.019 0.000 2.824 148 T HA 0.516 4.866 4.350 0.000 0.000 0.280 148 T C -0.445 174.218 174.700 -0.062 0.000 0.995 148 T CA -0.730 61.353 62.100 -0.027 0.000 1.009 148 T CB 1.002 69.843 68.868 -0.046 0.000 0.955 148 T HN 0.269 nan 8.240 nan 0.000 0.452 149 V N 4.333 124.202 119.914 -0.075 0.000 2.435 149 V HA 0.695 4.815 4.120 0.000 0.000 0.290 149 V C 0.477 176.476 176.094 -0.159 0.000 1.030 149 V CA -0.684 61.539 62.300 -0.129 0.000 0.881 149 V CB 1.589 33.369 31.823 -0.071 0.000 0.983 149 V HN 1.198 nan 8.190 nan 0.000 0.445 150 S N 3.649 119.205 115.700 -0.240 0.000 2.607 150 S HA 0.786 5.256 4.470 0.000 0.000 0.303 150 S C -0.762 173.695 174.600 -0.237 0.000 1.086 150 S CA -0.706 57.367 58.200 -0.211 0.000 0.995 150 S CB 1.917 64.994 63.200 -0.205 0.000 1.084 150 S HN 1.001 nan 8.310 nan 0.000 0.507 151 c N 1.449 119.945 118.600 -0.172 0.000 2.782 151 c HA 0.752 5.322 4.570 0.000 0.000 0.328 151 c C -1.319 172.672 174.090 -0.164 0.000 1.145 151 c CA -0.146 56.090 56.329 -0.156 0.000 1.358 151 c CB 0.629 43.081 42.510 -0.097 0.000 1.841 151 c HN 1.127 nan 8.230 nan 0.000 0.477 152 E N 4.854 124.916 120.200 -0.230 0.000 2.256 152 E HA 0.601 4.952 4.350 0.000 0.000 0.268 152 E C -1.148 175.142 176.600 -0.516 0.000 0.877 152 E CA -0.602 55.601 56.400 -0.329 0.000 0.757 152 E CB 1.290 30.776 29.700 -0.356 0.000 1.183 152 E HN 0.677 nan 8.360 nan 0.000 0.418 153 I N 4.608 124.940 120.570 -0.397 0.000 2.359 153 I HA 0.282 4.452 4.170 0.000 0.000 0.294 153 I C -0.348 175.541 176.117 -0.380 0.000 0.987 153 I CA -0.418 60.667 61.300 -0.358 0.000 1.225 153 I CB 0.464 38.386 38.000 -0.129 0.000 1.366 153 I HN 0.528 nan 8.210 nan 0.000 0.466 154 F N 3.752 123.704 119.950 0.003 0.000 2.405 154 F HA 0.553 5.080 4.527 0.000 0.000 0.355 154 F C 1.269 177.059 175.800 -0.016 0.000 1.121 154 F CA -0.019 57.977 58.000 -0.007 0.000 1.112 154 F CB 1.252 40.248 39.000 -0.007 0.000 1.126 154 F HN 0.786 nan 8.300 nan 0.000 0.481 155 G N 3.236 112.139 108.800 0.172 0.000 2.552 155 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 155 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 155 G C -0.807 174.118 174.900 0.041 0.000 1.234 155 G CA -0.372 44.778 45.100 0.084 0.000 0.944 155 G HN 0.639 nan 8.290 nan 0.000 0.568 156 E N 2.098 122.312 120.200 0.023 0.000 2.114 156 E HA 0.578 4.928 4.350 0.000 0.000 0.266 156 E C -1.941 174.653 176.600 -0.010 0.000 0.896 156 E CA -1.608 54.796 56.400 0.007 0.000 0.750 156 E CB 1.195 30.901 29.700 0.010 0.000 1.121 156 E HN 0.476 nan 8.360 nan 0.000 0.413 157 P HA -0.011 nan 4.420 nan 0.000 0.266 157 P C -0.427 176.857 177.300 -0.026 0.000 1.193 157 P CA -0.143 62.925 63.100 -0.054 0.000 0.770 157 P CB 0.451 32.115 31.700 -0.061 0.000 0.836 158 T N 0.347 114.879 114.554 -0.038 0.000 2.907 158 T HA 0.534 4.884 4.350 0.000 0.000 0.284 158 T C -0.309 174.398 174.700 0.012 0.000 1.004 158 T CA -0.874 61.223 62.100 -0.005 0.000 1.063 158 T CB 1.044 69.906 68.868 -0.009 0.000 0.992 158 T HN 0.327 nan 8.240 nan 0.000 0.483 159 L N 2.969 124.219 121.223 0.046 0.000 2.406 159 L HA 0.687 5.027 4.340 0.000 0.000 0.272 159 L C -0.739 176.175 176.870 0.073 0.000 0.980 159 L CA -0.276 54.609 54.840 0.075 0.000 0.831 159 L CB 1.618 43.745 42.059 0.112 0.000 1.253 159 L HN 1.134 nan 8.230 nan 0.000 0.406 160 S N 4.732 120.473 115.700 0.067 0.000 2.571 160 S HA 0.846 5.316 4.470 0.000 0.000 0.284 160 S C -1.291 173.340 174.600 0.051 0.000 1.128 160 S CA -0.523 57.708 58.200 0.052 0.000 0.970 160 S CB 2.334 65.556 63.200 0.036 0.000 1.039 160 S HN 0.406 nan 8.310 nan 0.000 0.485 161 V N 2.475 122.410 119.914 0.035 0.000 3.126 161 V HA 0.735 4.855 4.120 0.000 0.000 0.314 161 V C 0.515 176.614 176.094 0.007 0.000 1.138 161 V CA -0.455 61.858 62.300 0.020 0.000 1.034 161 V CB 2.402 34.227 31.823 0.002 0.000 1.075 161 V HN 1.233 nan 8.190 nan 0.000 0.442 162 S N 1.184 116.884 115.700 0.001 0.000 2.589 162 S HA 0.110 4.580 4.470 0.000 0.000 0.265 162 S C 1.214 175.807 174.600 -0.012 0.000 1.342 162 S CA 0.325 58.525 58.200 -0.001 0.000 1.005 162 S CB 1.026 64.227 63.200 0.002 0.000 0.909 162 S HN 0.714 nan 8.310 nan 0.000 0.555 163 S N 1.393 117.088 115.700 -0.009 0.000 2.359 163 S HA -0.143 4.327 4.470 0.000 0.000 0.224 163 S C 2.286 176.873 174.600 -0.022 0.000 1.035 163 S CA 1.701 59.892 58.200 -0.015 0.000 1.018 163 S CB -1.343 61.851 63.200 -0.009 0.000 0.876 163 S HN 1.002 nan 8.310 nan 0.000 0.448 164 T N 1.485 116.030 114.554 -0.014 0.000 2.746 164 T HA -0.047 4.303 4.350 0.000 0.000 0.267 164 T C 1.766 176.451 174.700 -0.025 0.000 1.039 164 T CA 1.147 63.239 62.100 -0.012 0.000 1.142 164 T CB -0.696 68.174 68.868 0.002 0.000 0.866 164 T HN 0.177 nan 8.240 nan 0.000 0.444 165 L N 1.724 122.928 121.223 -0.031 0.000 1.989 165 L HA -0.008 4.332 4.340 0.000 0.000 0.211 165 L C 2.637 179.422 176.870 -0.140 0.000 1.071 165 L CA 2.080 56.880 54.840 -0.066 0.000 0.749 165 L CB -1.184 40.840 42.059 -0.058 0.000 0.890 165 L HN 0.408 nan 8.230 nan 0.000 0.431 166 E N -0.771 119.364 120.200 -0.109 0.000 2.086 166 E HA -0.294 4.056 4.350 0.000 0.000 0.200 166 E C 1.706 178.224 176.600 -0.136 0.000 1.012 166 E CA 1.894 58.219 56.400 -0.124 0.000 0.812 166 E CB -0.038 29.617 29.700 -0.075 0.000 0.743 166 E HN 0.584 nan 8.360 nan 0.000 0.453 167 D N -0.492 119.852 120.400 -0.093 0.000 2.183 167 D HA -0.082 4.558 4.640 0.000 0.000 0.203 167 D C 1.680 177.934 176.300 -0.078 0.000 0.969 167 D CA 1.152 55.108 54.000 -0.074 0.000 0.842 167 D CB -0.261 40.514 40.800 -0.042 0.000 0.957 167 D HN 0.283 nan 8.370 nan 0.000 0.484 168 A N 0.541 123.309 122.820 -0.086 0.000 1.898 168 A HA -0.063 4.257 4.320 0.000 0.000 0.216 168 A C 2.307 179.766 177.584 -0.209 0.000 1.181 168 A CA 0.717 52.721 52.037 -0.055 0.000 0.620 168 A CB -0.702 18.343 19.000 0.075 0.000 0.819 168 A HN 0.180 nan 8.150 nan 0.000 0.442 169 L N -0.623 120.336 121.223 -0.440 0.000 2.046 169 L HA -0.201 4.139 4.340 0.000 0.000 0.208 169 L C 2.576 179.362 176.870 -0.140 0.000 1.077 169 L CA 1.599 56.090 54.840 -0.581 0.000 0.747 169 L CB -0.463 41.028 42.059 -0.947 0.000 0.896 169 L HN 0.351 nan 8.230 nan 0.000 0.432 170 K N -0.209 120.123 120.400 -0.113 0.000 2.074 170 K HA -0.185 4.135 4.320 0.000 0.000 0.209 170 K C 1.988 178.579 176.600 -0.015 0.000 1.048 170 K CA 1.129 57.384 56.287 -0.054 0.000 0.926 170 K CB -0.084 32.363 32.500 -0.089 0.000 0.713 170 K HN 0.166 nan 8.250 nan 0.000 0.444 171 L N 1.035 122.246 121.223 -0.020 0.000 2.240 171 L HA -0.050 4.290 4.340 0.000 0.000 0.211 171 L C 0.519 177.415 176.870 0.044 0.000 1.106 171 L CA 1.076 55.924 54.840 0.013 0.000 0.793 171 L CB -0.937 41.133 42.059 0.018 0.000 0.927 171 L HN 0.140 nan 8.230 nan 0.000 0.446 172 D N -0.539 119.890 120.400 0.049 0.000 2.349 172 D HA -0.062 4.578 4.640 0.000 0.000 0.266 172 D C 1.329 177.701 176.300 0.119 0.000 1.293 172 D CA 0.320 54.383 54.000 0.104 0.000 0.926 172 D CB 1.015 41.872 40.800 0.096 0.000 1.090 172 D HN -0.095 nan 8.370 nan 0.000 0.502 173 S N 2.970 118.729 115.700 0.097 0.000 2.428 173 S HA -0.158 4.312 4.470 0.000 0.000 0.230 173 S C 1.507 176.161 174.600 0.089 0.000 1.014 173 S CA 0.723 58.970 58.200 0.078 0.000 0.957 173 S CB -0.041 63.194 63.200 0.057 0.000 0.784 173 S HN 0.589 nan 8.310 nan 0.000 0.499 174 D N 0.470 120.938 120.400 0.115 0.000 2.087 174 D HA -0.159 4.481 4.640 0.000 0.000 0.192 174 D C 1.641 178.027 176.300 0.143 0.000 0.993 174 D CA 1.269 55.343 54.000 0.125 0.000 0.828 174 D CB -0.402 40.486 40.800 0.147 0.000 0.968 174 D HN 0.491 nan 8.370 nan 0.000 0.448 175 F N 1.172 121.147 119.950 0.042 0.000 2.259 175 F HA 0.019 4.546 4.527 0.000 0.000 0.298 175 F C 2.336 178.179 175.800 0.071 0.000 1.088 175 F CA 0.873 58.896 58.000 0.038 0.000 1.358 175 F CB 0.017 38.989 39.000 -0.047 0.000 1.040 175 F HN -0.176 nan 8.300 nan 0.000 0.505 176 K N 0.516 120.982 120.400 0.110 0.000 2.032 176 K HA -0.200 4.120 4.320 0.000 0.000 0.209 176 K C 2.078 178.677 176.600 -0.002 0.000 1.048 176 K CA 1.567 57.875 56.287 0.035 0.000 0.927 176 K CB -0.161 32.366 32.500 0.044 0.000 0.712 176 K HN 0.281 nan 8.250 nan 0.000 0.441 177 K N 0.178 120.579 120.400 0.002 0.000 2.211 177 K HA -0.088 4.232 4.320 0.000 0.000 0.203 177 K C 2.025 178.617 176.600 -0.013 0.000 1.050 177 K CA 0.787 57.075 56.287 0.001 0.000 0.945 177 K CB -0.034 32.478 32.500 0.020 0.000 0.732 177 K HN 0.038 nan 8.250 nan 0.000 0.451 178 I N 0.046 120.584 120.570 -0.053 0.000 2.439 178 I HA -0.201 3.969 4.170 0.000 0.000 0.251 178 I C 1.900 177.937 176.117 -0.134 0.000 1.139 178 I CA 0.944 62.224 61.300 -0.033 0.000 1.438 178 I CB -0.118 37.804 38.000 -0.131 0.000 1.085 178 I HN 0.045 nan 8.210 nan 0.000 0.427 179 F N 1.129 120.801 119.950 -0.464 0.000 2.146 179 F HA -0.251 4.276 4.527 0.000 0.000 0.298 179 F C 2.708 178.407 175.800 -0.169 0.000 1.096 179 F CA 1.994 59.774 58.000 -0.366 0.000 1.275 179 F CB -0.425 38.344 39.000 -0.385 0.000 1.008 179 F HN 0.147 nan 8.300 nan 0.000 0.480 180 T N -2.489 112.115 114.554 0.084 0.000 2.857 180 T HA -0.134 4.216 4.350 0.000 0.000 0.266 180 T C 1.816 176.429 174.700 -0.146 0.000 1.048 180 T CA 1.325 63.433 62.100 0.014 0.000 1.139 180 T CB -0.530 68.363 68.868 0.042 0.000 0.874 180 T HN 0.410 nan 8.240 nan 0.000 0.455 181 E N 0.265 120.336 120.200 -0.214 0.000 2.047 181 E HA -0.050 4.300 4.350 0.000 0.000 0.191 181 E C 0.238 176.492 176.600 -0.577 0.000 0.987 181 E CA 0.887 56.996 56.400 -0.485 0.000 0.799 181 E CB 0.079 29.346 29.700 -0.721 0.000 0.752 181 E HN 0.669 nan 8.360 nan 0.000 0.449 182 Y N -0.970 119.233 120.300 -0.162 0.000 2.699 182 Y HA 0.319 4.869 4.550 0.000 0.000 0.282 182 Y C 1.225 176.991 175.900 -0.223 0.000 1.058 182 Y CA -0.158 57.848 58.100 -0.158 0.000 1.194 182 Y CB 0.798 39.183 38.460 -0.125 0.000 1.193 182 Y HN 0.067 nan 8.280 nan 0.000 0.562 183 G N 0.497 109.167 108.800 -0.216 0.000 2.440 183 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 183 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 183 G C 1.725 176.523 174.900 -0.171 0.000 1.154 183 G CA 0.893 45.793 45.100 -0.333 0.000 0.767 183 G HN 0.317 nan 8.290 nan 0.000 0.552 184 K N -0.368 119.973 120.400 -0.099 0.000 2.097 184 K HA -0.064 4.256 4.320 0.000 0.000 0.206 184 K C 2.756 179.343 176.600 -0.022 0.000 1.049 184 K CA 1.263 57.518 56.287 -0.053 0.000 0.933 184 K CB -0.022 32.456 32.500 -0.036 0.000 0.717 184 K HN 0.207 nan 8.250 nan 0.000 0.442 185 Q N -0.046 119.757 119.800 0.005 0.000 2.172 185 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 185 Q C 1.714 177.713 176.000 -0.002 0.000 0.964 185 Q CA 0.800 56.612 55.803 0.014 0.000 0.855 185 Q CB -0.032 28.727 28.738 0.036 0.000 0.918 185 Q HN 0.096 nan 8.270 nan 0.000 0.444 186 L N -0.070 121.141 121.223 -0.021 0.000 2.017 186 L HA -0.150 4.191 4.340 0.000 0.000 0.208 186 L C 2.349 179.218 176.870 -0.002 0.000 1.073 186 L CA 2.194 57.025 54.840 -0.016 0.000 0.745 186 L CB -1.508 40.510 42.059 -0.070 0.000 0.894 186 L HN 0.316 nan 8.230 nan 0.000 0.432 187 T N -1.704 112.833 114.554 -0.028 0.000 2.833 187 T HA -0.199 4.151 4.350 0.000 0.000 0.269 187 T C 1.820 176.522 174.700 0.004 0.000 1.054 187 T CA 1.598 63.692 62.100 -0.010 0.000 1.135 187 T CB 0.025 68.878 68.868 -0.026 0.000 0.869 187 T HN 0.382 nan 8.240 nan 0.000 0.466 188 E N -0.316 119.884 120.200 0.001 0.000 2.047 188 E HA 0.011 4.361 4.350 0.000 0.000 0.191 188 E C 2.432 179.042 176.600 0.017 0.000 0.987 188 E CA 0.798 57.201 56.400 0.005 0.000 0.799 188 E CB -0.563 29.138 29.700 0.002 0.000 0.752 188 E HN 0.626 nan 8.360 nan 0.000 0.449 189 G N 1.035 109.850 108.800 0.025 0.000 2.469 189 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 189 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 189 G C 1.578 176.516 174.900 0.063 0.000 1.136 189 G CA 0.896 46.023 45.100 0.046 0.000 0.759 189 G HN 0.129 nan 8.290 nan 0.000 0.562 190 R N 0.284 120.822 120.500 0.062 0.000 2.092 190 R HA 0.018 4.358 4.340 0.000 0.000 0.231 190 R C 2.511 178.836 176.300 0.042 0.000 1.119 190 R CA 1.342 57.483 56.100 0.069 0.000 0.970 190 R CB -0.146 30.192 30.300 0.063 0.000 0.864 190 R HN 0.287 nan 8.270 nan 0.000 0.440 191 K N -0.175 120.241 120.400 0.027 0.000 2.097 191 K HA -0.148 4.172 4.320 0.000 0.000 0.205 191 K C 2.132 178.744 176.600 0.020 0.000 1.050 191 K CA 0.996 57.292 56.287 0.015 0.000 0.938 191 K CB -0.031 32.468 32.500 -0.001 0.000 0.718 191 K HN 0.211 nan 8.250 nan 0.000 0.442 192 Q N 0.567 120.380 119.800 0.022 0.000 2.119 192 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 192 Q C 1.674 177.690 176.000 0.027 0.000 0.972 192 Q CA 1.560 57.376 55.803 0.020 0.000 0.847 192 Q CB 0.051 28.802 28.738 0.022 0.000 0.903 192 Q HN 0.243 nan 8.270 nan 0.000 0.433 193 T N 0.815 115.389 114.554 0.034 0.000 2.737 193 T HA -0.097 4.253 4.350 0.000 0.000 0.265 193 T C 1.790 176.502 174.700 0.020 0.000 1.038 193 T CA 1.366 63.467 62.100 0.002 0.000 1.144 193 T CB -0.337 68.509 68.868 -0.037 0.000 0.866 193 T HN 0.455 nan 8.240 nan 0.000 0.434 194 A N 0.483 123.352 122.820 0.081 0.000 1.917 194 A HA -0.181 4.139 4.320 0.000 0.000 0.219 194 A C 2.700 180.394 177.584 0.183 0.000 1.182 194 A CA 1.757 53.940 52.037 0.242 0.000 0.633 194 A CB -1.363 17.755 19.000 0.196 0.000 0.819 194 A HN 0.628 nan 8.150 nan 0.000 0.448 195 c N -1.845 116.803 118.600 0.079 0.000 2.435 195 c HA 0.008 4.578 4.570 0.000 0.000 0.279 195 c C 2.820 176.915 174.090 0.007 0.000 1.321 195 c CA 1.078 57.426 56.329 0.032 0.000 1.752 195 c CB -1.278 41.230 42.510 -0.004 0.000 1.959 195 c HN 0.646 nan 8.230 nan 0.000 0.500 196 R N 0.980 121.482 120.500 0.004 0.000 2.094 196 R HA -0.089 4.251 4.340 0.000 0.000 0.239 196 R C 1.843 178.119 176.300 -0.040 0.000 1.137 196 R CA 1.702 57.793 56.100 -0.015 0.000 0.943 196 R CB -0.575 29.718 30.300 -0.011 0.000 0.850 196 R HN 0.519 nan 8.270 nan 0.000 0.433 197 I N -0.428 120.109 120.570 -0.055 0.000 2.163 197 I HA -0.307 3.863 4.170 0.000 0.000 0.243 197 I C 2.037 178.049 176.117 -0.175 0.000 1.085 197 I CA 1.261 62.480 61.300 -0.136 0.000 1.347 197 I CB -0.316 37.584 38.000 -0.168 0.000 1.044 197 I HN -0.002 nan 8.210 nan 0.000 0.408 198 V N 0.647 120.501 119.914 -0.101 0.000 2.307 198 V HA -0.271 3.849 4.120 0.000 0.000 0.245 198 V C 2.340 178.471 176.094 0.063 0.000 1.045 198 V CA 1.970 64.292 62.300 0.037 0.000 1.024 198 V CB -0.739 31.153 31.823 0.115 0.000 0.651 198 V HN 0.417 nan 8.190 nan 0.000 0.449 199 E N 0.117 120.326 120.200 0.016 0.000 2.097 199 E HA -0.229 4.121 4.350 0.000 0.000 0.196 199 E C 2.263 178.869 176.600 0.010 0.000 1.000 199 E CA 2.061 58.471 56.400 0.015 0.000 0.804 199 E CB -0.376 29.316 29.700 -0.013 0.000 0.740 199 E HN 0.609 nan 8.360 nan 0.000 0.454 200 T N 0.368 114.898 114.554 -0.041 0.000 2.737 200 T HA -0.113 4.237 4.350 0.000 0.000 0.265 200 T C 2.078 176.709 174.700 -0.115 0.000 1.038 200 T CA 1.233 63.290 62.100 -0.071 0.000 1.144 200 T CB -0.180 68.635 68.868 -0.088 0.000 0.866 200 T HN -0.016 nan 8.240 nan 0.000 0.434 201 V N -0.109 119.680 119.914 -0.208 0.000 2.453 201 V HA -0.095 4.025 4.120 0.000 0.000 0.247 201 V C 2.034 177.962 176.094 -0.275 0.000 1.048 201 V CA 1.255 63.320 62.300 -0.391 0.000 1.049 201 V CB -0.727 30.531 31.823 -0.942 0.000 0.672 201 V HN 0.429 nan 8.190 nan 0.000 0.457 202 Y N 0.971 121.172 120.300 -0.165 0.000 2.242 202 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 202 Y C 2.506 178.402 175.900 -0.005 0.000 1.137 202 Y CA 1.330 59.411 58.100 -0.031 0.000 1.181 202 Y CB -0.490 37.975 38.460 0.009 0.000 0.989 202 Y HN 0.182 nan 8.280 nan 0.000 0.527 203 A N -0.837 122.051 122.820 0.112 0.000 1.908 203 A HA -0.197 4.123 4.320 0.000 0.000 0.218 203 A C 2.326 179.945 177.584 0.058 0.000 1.181 203 A CA 2.135 54.216 52.037 0.074 0.000 0.627 203 A CB -1.252 17.764 19.000 0.027 0.000 0.818 203 A HN 0.260 nan 8.150 nan 0.000 0.445 204 V N -0.408 119.502 119.914 -0.006 0.000 2.427 204 V HA -0.194 3.926 4.120 0.000 0.000 0.248 204 V C 2.782 178.919 176.094 0.072 0.000 1.051 204 V CA 2.183 64.479 62.300 -0.007 0.000 1.048 204 V CB -0.762 31.004 31.823 -0.095 0.000 0.666 204 V HN 0.686 nan 8.190 nan 0.000 0.456 205 S N 0.294 115.995 115.700 0.002 0.000 2.368 205 S HA -0.170 4.300 4.470 0.000 0.000 0.225 205 S C 2.067 176.762 174.600 0.158 0.000 1.030 205 S CA 1.994 60.214 58.200 0.034 0.000 0.999 205 S CB -0.273 62.825 63.200 -0.170 0.000 0.844 205 S HN 0.560 nan 8.310 nan 0.000 0.459 206 V N 0.475 120.484 119.914 0.159 0.000 2.871 206 V HA 0.065 4.185 4.120 0.000 0.000 0.256 206 V C 2.026 178.161 176.094 0.068 0.000 1.082 206 V CA 2.158 64.535 62.300 0.128 0.000 1.105 206 V CB -1.157 30.705 31.823 0.064 0.000 0.713 206 V HN 0.757 nan 8.190 nan 0.000 0.473 207 H N 1.759 120.844 119.070 0.026 0.000 2.290 207 H HA -0.146 4.410 4.556 0.000 0.000 0.298 207 H C 2.213 177.584 175.328 0.072 0.000 1.087 207 H CA 2.560 58.623 56.048 0.025 0.000 1.291 207 H CB -0.224 29.548 29.762 0.017 0.000 1.369 207 H HN 0.426 nan 8.280 nan 0.000 0.492 208 N N 0.454 119.264 118.700 0.185 0.000 2.091 208 N HA -0.179 4.561 4.740 0.000 0.000 0.193 208 N C 2.103 177.762 175.510 0.249 0.000 1.021 208 N CA 1.753 54.934 53.050 0.219 0.000 0.862 208 N CB -0.364 38.307 38.487 0.306 0.000 1.018 208 N HN 0.485 nan 8.380 nan 0.000 0.429 209 I N 0.616 121.298 120.570 0.186 0.000 2.142 209 I HA -0.235 3.935 4.170 0.000 0.000 0.240 209 I C 2.595 178.706 176.117 -0.010 0.000 1.078 209 I CA 0.902 62.203 61.300 0.001 0.000 1.343 209 I CB -0.190 37.812 38.000 0.003 0.000 1.046 209 I HN 0.102 nan 8.210 nan 0.000 0.405 210 R N 1.014 121.475 120.500 -0.066 0.000 2.103 210 R HA -0.225 4.115 4.340 0.000 0.000 0.242 210 R C 2.295 178.544 176.300 -0.086 0.000 1.142 210 R CA 1.781 57.829 56.100 -0.087 0.000 0.960 210 R CB -0.255 29.959 30.300 -0.143 0.000 0.858 210 R HN 0.404 nan 8.270 nan 0.000 0.439 211 A N 0.401 123.134 122.820 -0.145 0.000 1.873 211 A HA -0.035 4.285 4.320 0.000 0.000 0.215 211 A C 2.346 179.950 177.584 0.033 0.000 1.186 211 A CA 1.473 53.442 52.037 -0.113 0.000 0.616 211 A CB -0.799 18.098 19.000 -0.171 0.000 0.823 211 A HN 0.521 nan 8.150 nan 0.000 0.442 212 A N -0.008 122.904 122.820 0.152 0.000 1.902 212 A HA 0.142 4.462 4.320 0.000 0.000 0.217 212 A C 2.482 180.179 177.584 0.189 0.000 1.181 212 A CA 2.119 54.309 52.037 0.255 0.000 0.623 212 A CB -1.062 18.200 19.000 0.437 0.000 0.818 212 A HN 1.123 nan 8.150 nan 0.000 0.443 213 A N -0.498 122.413 122.820 0.151 0.000 2.024 213 A HA -0.158 4.162 4.320 0.000 0.000 0.220 213 A C 2.204 179.825 177.584 0.062 0.000 1.164 213 A CA 1.593 53.716 52.037 0.143 0.000 0.643 213 A CB -0.402 18.602 19.000 0.007 0.000 0.806 213 A HN 0.575 nan 8.150 nan 0.000 0.451 214 R N -0.490 119.983 120.500 -0.044 0.000 2.119 214 R HA 0.108 4.448 4.340 0.000 0.000 0.222 214 R C 1.314 177.293 176.300 -0.535 0.000 1.088 214 R CA 1.379 57.338 56.100 -0.235 0.000 0.984 214 R CB -0.217 29.980 30.300 -0.173 0.000 0.884 214 R HN 0.759 nan 8.270 nan 0.000 0.447 215 I N -1.902 118.514 120.570 -0.256 0.000 3.654 215 I HA 0.347 4.517 4.170 0.000 0.000 0.337 215 I C -0.837 175.270 176.117 -0.016 0.000 1.568 215 I CA -0.229 60.934 61.300 -0.229 0.000 1.115 215 I CB 0.395 38.247 38.000 -0.248 0.000 1.300 215 I HN -0.124 nan 8.210 nan 0.000 0.471 216 L N 2.633 123.931 121.223 0.126 0.000 2.401 216 L HA 0.669 5.009 4.340 0.000 0.000 0.266 216 L C -2.435 174.629 176.870 0.323 0.000 0.991 216 L CA -1.882 53.087 54.840 0.216 0.000 0.818 216 L CB 2.766 44.961 42.059 0.226 0.000 1.321 216 L HN -0.020 nan 8.230 nan 0.000 0.413 217 P HA 0.132 nan 4.420 nan 0.000 0.274 217 P C -0.375 176.940 177.300 0.025 0.000 1.237 217 P CA -0.554 62.552 63.100 0.009 0.000 0.793 217 P CB 0.698 32.378 31.700 -0.035 0.000 0.977 218 K N 0.011 120.293 120.400 -0.198 0.000 2.281 218 K HA -0.137 4.183 4.320 0.000 0.000 0.203 218 K C 1.805 178.412 176.600 0.010 0.000 1.046 218 K CA 1.882 57.970 56.287 -0.331 0.000 0.938 218 K CB -0.967 31.157 32.500 -0.626 0.000 0.737 218 K HN 0.418 nan 8.250 nan 0.000 0.458 219 S N 0.958 116.666 115.700 0.013 0.000 2.423 219 S HA 0.031 4.501 4.470 0.000 0.000 0.231 219 S C 1.305 175.957 174.600 0.088 0.000 1.014 219 S CA 0.106 58.334 58.200 0.047 0.000 0.965 219 S CB -0.359 62.844 63.200 0.005 0.000 0.785 219 S HN 0.409 nan 8.310 nan 0.000 0.495 220 A N 0.875 123.755 122.820 0.100 0.000 2.409 220 A HA 0.542 4.862 4.320 0.000 0.000 0.246 220 A C 0.150 177.829 177.584 0.157 0.000 1.099 220 A CA -0.247 51.773 52.037 -0.027 0.000 0.789 220 A CB -0.653 18.192 19.000 -0.258 0.000 1.053 220 A HN 0.739 nan 8.150 nan 0.000 0.503 221 Y N 0.000 120.344 120.300 0.074 0.000 2.660 221 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 221 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 221 Y CB 0.000 38.527 38.460 0.112 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758