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 2xtz_1_A DATA FIRST_RESID 32 DATA SEQUENCE MGSGIHIRKL LLLGAGESGK STIFKQIKLL FQTGFDEGEL KSYVPVIHAN DATA SEQUENCE VYQTIKLLHD GTKEFAQNET DSAKYMLSSE SIAIGEKLSE IGGRLDYPRL DATA SEQUENCE TKDIAEGIET LWKDPAIQET XARGNELQVP DXTKYLMENL KRLSDINYIP DATA SEQUENCE TKEDVLYARV RTTGVVEIQF SPVXXXXXXG EVYRLFDVGG QRNERRKWIH DATA SEQUENCE LFEGVTAVIF CAAISEYDQT LFEDEQKNRM METKELFDWV LKQPCFEKTS DATA SEQUENCE FMLFLNKFDI FEKKVLDVPL NVCEWFRDYQ PVSSGKQEIE HAYEFVKKKF DATA SEQUENCE EELYYQNTAP DRVDRVFKIY RTTALDQKLV KKTFKLVDET LRRRNLLEA 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.296 176.300 -0.007 0.000 1.140 32 M CA 0.000 55.300 55.300 0.000 0.000 0.988 32 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 33 G N 0.204 108.996 108.800 -0.014 0.000 2.828 33 G HA2 0.722 4.678 3.960 -0.005 0.000 0.244 33 G HA3 0.722 4.678 3.960 -0.005 0.000 0.244 33 G C 1.264 176.136 174.900 -0.048 0.000 1.365 33 G CA 0.765 45.846 45.100 -0.032 0.000 1.041 33 G HN 2.135 nan 8.290 nan 0.000 0.560 34 S N -1.807 113.849 115.700 -0.073 0.000 2.423 34 S HA 0.192 4.659 4.470 -0.005 0.000 0.231 34 S C 1.993 176.535 174.600 -0.097 0.000 1.014 34 S CA 1.457 59.609 58.200 -0.080 0.000 0.965 34 S CB -0.315 62.830 63.200 -0.091 0.000 0.785 34 S HN 2.424 nan 8.310 nan 0.000 0.495 35 G N 0.705 109.417 108.800 -0.146 0.000 2.176 35 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.253 35 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.253 35 G C -0.005 174.744 174.900 -0.252 0.000 0.979 35 G CA 0.202 45.216 45.100 -0.142 0.000 0.641 35 G HN 0.610 nan 8.290 nan 0.000 0.530 36 I N 2.260 122.635 120.570 -0.326 0.000 2.325 36 I HA 0.374 4.541 4.170 -0.005 0.000 0.291 36 I C 0.004 175.851 176.117 -0.449 0.000 1.019 36 I CA -0.725 60.408 61.300 -0.278 0.000 1.302 36 I CB 0.869 38.776 38.000 -0.154 0.000 1.401 36 I HN 0.040 nan 8.210 nan 0.000 0.485 37 H N 7.739 126.763 119.070 -0.078 0.000 2.718 37 H HA 0.472 5.024 4.556 -0.005 0.000 0.295 37 H C -0.549 174.702 175.328 -0.128 0.000 1.051 37 H CA -0.455 55.538 56.048 -0.091 0.000 1.260 37 H CB 1.371 31.073 29.762 -0.099 0.000 1.403 37 H HN 0.422 nan 8.280 nan 0.000 0.488 38 I N 4.247 124.808 120.570 -0.015 0.000 2.321 38 I HA 0.248 4.415 4.170 -0.005 0.000 0.291 38 I C 0.192 176.298 176.117 -0.018 0.000 0.998 38 I CA -0.629 60.642 61.300 -0.048 0.000 1.227 38 I CB 0.810 38.795 38.000 -0.026 0.000 1.368 38 I HN 0.194 nan 8.210 nan 0.000 0.466 39 R N 5.571 126.038 120.500 -0.055 0.000 2.387 39 R HA 0.393 4.730 4.340 -0.005 0.000 0.314 39 R C -0.570 175.812 176.300 0.135 0.000 0.958 39 R CA -0.904 55.212 56.100 0.028 0.000 0.846 39 R CB 1.893 32.190 30.300 -0.005 0.000 1.147 39 R HN 0.518 nan 8.270 nan 0.000 0.447 40 K N 4.084 124.567 120.400 0.139 0.000 2.227 40 K HA 0.384 4.701 4.320 -0.005 0.000 0.280 40 K C -0.773 175.926 176.600 0.164 0.000 1.041 40 K CA -0.322 56.082 56.287 0.194 0.000 0.905 40 K CB 0.645 33.248 32.500 0.171 0.000 1.068 40 K HN 0.453 nan 8.250 nan 0.000 0.470 41 L N 4.726 126.071 121.223 0.203 0.000 2.362 41 L HA 0.521 4.858 4.340 -0.005 0.000 0.271 41 L C -1.143 175.818 176.870 0.151 0.000 1.002 41 L CA -1.388 53.517 54.840 0.108 0.000 0.818 41 L CB 1.634 43.738 42.059 0.075 0.000 1.298 41 L HN 0.514 nan 8.230 nan 0.000 0.420 42 L N 3.571 124.805 121.223 0.020 0.000 2.376 42 L HA 0.505 4.842 4.340 -0.005 0.000 0.275 42 L C -0.844 175.970 176.870 -0.093 0.000 0.987 42 L CA -0.261 54.579 54.840 -0.001 0.000 0.828 42 L CB 1.765 43.780 42.059 -0.074 0.000 1.249 42 L HN 0.420 nan 8.230 nan 0.000 0.409 43 L N 6.181 127.361 121.223 -0.071 0.000 2.315 43 L HA 0.441 4.778 4.340 -0.005 0.000 0.283 43 L C -0.472 176.248 176.870 -0.251 0.000 1.089 43 L CA 0.145 54.901 54.840 -0.141 0.000 0.833 43 L CB 0.496 42.506 42.059 -0.081 0.000 1.170 43 L HN 0.522 nan 8.230 nan 0.000 0.442 44 L N 2.876 123.916 121.223 -0.306 0.000 2.279 44 L HA 0.996 5.333 4.340 -0.005 0.000 0.262 44 L C 0.207 176.760 176.870 -0.528 0.000 1.019 44 L CA -0.827 53.733 54.840 -0.466 0.000 0.823 44 L CB 2.174 43.963 42.059 -0.451 0.000 1.358 44 L HN 0.675 nan 8.230 nan 0.000 0.432 45 G N -0.063 108.521 108.800 -0.360 0.000 2.333 45 G HA2 0.407 4.364 3.960 -0.005 0.000 0.330 45 G HA3 0.407 4.364 3.960 -0.005 0.000 0.330 45 G C -1.274 173.700 174.900 0.123 0.000 1.465 45 G CA -0.308 44.473 45.100 -0.531 0.000 0.996 45 G HN 0.821 nan 8.290 nan 0.000 0.655 46 A N -0.351 122.549 122.820 0.132 0.000 2.409 46 A HA 0.691 5.008 4.320 -0.005 0.000 0.246 46 A C 1.482 179.142 177.584 0.128 0.000 1.099 46 A CA 0.939 53.082 52.037 0.176 0.000 0.789 46 A CB -0.164 18.949 19.000 0.187 0.000 1.053 46 A HN 2.445 nan 8.150 nan 0.000 0.503 47 G N -1.010 107.851 108.800 0.102 0.000 2.321 47 G HA2 0.372 4.329 3.960 -0.005 0.000 0.237 47 G HA3 0.372 4.329 3.960 -0.005 0.000 0.237 47 G C 0.247 175.190 174.900 0.072 0.000 1.282 47 G CA 0.726 45.867 45.100 0.069 0.000 0.886 47 G HN 1.014 nan 8.290 nan 0.000 0.528 48 E N -0.160 120.071 120.200 0.053 0.000 3.413 48 E HA -0.287 4.060 4.350 -0.005 0.000 0.300 48 E C 1.705 178.348 176.600 0.072 0.000 0.891 48 E CA 0.835 57.270 56.400 0.057 0.000 1.050 48 E CB -1.484 28.255 29.700 0.065 0.000 1.534 48 E HN 0.711 nan 8.360 nan 0.000 0.436 49 S N -1.339 114.401 115.700 0.066 0.000 2.527 49 S HA 0.274 4.741 4.470 -0.005 0.000 0.222 49 S C 1.567 176.203 174.600 0.060 0.000 0.985 49 S CA 0.666 58.907 58.200 0.068 0.000 0.921 49 S CB 1.047 64.268 63.200 0.035 0.000 0.772 49 S HN 0.873 nan 8.310 nan 0.000 0.529 50 G N 1.074 109.903 108.800 0.049 0.000 2.183 50 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.168 50 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.168 50 G C 0.696 175.630 174.900 0.058 0.000 1.008 50 G CA 0.099 45.231 45.100 0.052 0.000 0.677 50 G HN 0.423 nan 8.290 nan 0.000 0.498 51 K N 0.794 121.216 120.400 0.036 0.000 2.009 51 K HA -0.042 4.274 4.320 -0.005 0.000 0.210 51 K C 2.571 179.209 176.600 0.064 0.000 1.049 51 K CA 1.800 58.102 56.287 0.026 0.000 0.929 51 K CB -0.281 32.205 32.500 -0.023 0.000 0.714 51 K HN 0.269 nan 8.250 nan 0.000 0.440 52 S N 0.441 116.173 115.700 0.052 0.000 2.399 52 S HA -0.103 4.364 4.470 -0.005 0.000 0.231 52 S C 1.952 176.647 174.600 0.158 0.000 1.022 52 S CA 1.529 59.791 58.200 0.103 0.000 0.983 52 S CB -0.271 62.975 63.200 0.077 0.000 0.803 52 S HN 0.353 nan 8.310 nan 0.000 0.480 53 T N 2.701 117.310 114.554 0.091 0.000 2.737 53 T HA 0.055 4.402 4.350 -0.005 0.000 0.265 53 T C 1.736 176.470 174.700 0.056 0.000 1.038 53 T CA 0.747 62.876 62.100 0.049 0.000 1.144 53 T CB -0.220 68.647 68.868 -0.002 0.000 0.866 53 T HN 0.234 nan 8.240 nan 0.000 0.434 54 I N 0.768 121.392 120.570 0.090 0.000 2.208 54 I HA -0.119 4.048 4.170 -0.005 0.000 0.245 54 I C 2.148 178.315 176.117 0.083 0.000 1.097 54 I CA 1.358 62.718 61.300 0.100 0.000 1.363 54 I CB -1.092 37.019 38.000 0.183 0.000 1.051 54 I HN 0.172 nan 8.210 nan 0.000 0.413 55 F N 2.181 122.107 119.950 -0.040 0.000 2.095 55 F HA -0.247 4.278 4.527 -0.004 0.000 0.298 55 F C 2.515 178.267 175.800 -0.080 0.000 1.104 55 F CA 1.841 59.802 58.000 -0.065 0.000 1.232 55 F CB -0.278 38.713 39.000 -0.015 0.000 0.987 55 F HN -0.012 nan 8.300 nan 0.000 0.475 56 K N -0.535 119.917 120.400 0.087 0.000 2.097 56 K HA -0.191 4.126 4.320 -0.005 0.000 0.206 56 K C 2.087 178.585 176.600 -0.169 0.000 1.049 56 K CA 1.329 57.611 56.287 -0.008 0.000 0.933 56 K CB -0.256 32.314 32.500 0.116 0.000 0.717 56 K HN 0.327 nan 8.250 nan 0.000 0.442 57 Q N 0.538 120.253 119.800 -0.142 0.000 2.079 57 Q HA -0.117 4.220 4.340 -0.005 0.000 0.200 57 Q C 2.194 178.036 176.000 -0.263 0.000 0.974 57 Q CA 1.028 56.720 55.803 -0.184 0.000 0.840 57 Q CB -0.142 28.523 28.738 -0.121 0.000 0.898 57 Q HN 0.312 nan 8.270 nan 0.000 0.430 58 I N 1.513 121.882 120.570 -0.335 0.000 2.151 58 I HA -0.291 3.876 4.170 -0.005 0.000 0.243 58 I C 2.134 177.960 176.117 -0.484 0.000 1.080 58 I CA 1.525 62.513 61.300 -0.519 0.000 1.339 58 I CB -0.977 36.517 38.000 -0.843 0.000 1.039 58 I HN 0.243 nan 8.210 nan 0.000 0.409 59 K N 0.591 120.693 120.400 -0.498 0.000 2.063 59 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 59 K C 2.207 178.572 176.600 -0.393 0.000 1.048 59 K CA 1.139 57.172 56.287 -0.424 0.000 0.928 59 K CB -0.325 31.935 32.500 -0.399 0.000 0.713 59 K HN 0.286 nan 8.250 nan 0.000 0.442 60 L N 0.531 121.487 121.223 -0.444 0.000 2.083 60 L HA -0.204 4.133 4.340 -0.005 0.000 0.209 60 L C 2.219 178.881 176.870 -0.347 0.000 1.083 60 L CA 0.726 55.304 54.840 -0.437 0.000 0.752 60 L CB -0.322 41.485 42.059 -0.420 0.000 0.899 60 L HN 0.100 nan 8.230 nan 0.000 0.433 61 L N -1.598 119.413 121.223 -0.352 0.000 2.068 61 L HA -0.077 4.259 4.340 -0.005 0.000 0.204 61 L C 1.851 178.358 176.870 -0.605 0.000 1.076 61 L CA 1.894 56.431 54.840 -0.505 0.000 0.753 61 L CB -0.540 41.142 42.059 -0.629 0.000 0.910 61 L HN 0.070 nan 8.230 nan 0.000 0.439 62 F N -2.148 117.615 119.950 -0.311 0.000 2.704 62 F HA 0.236 4.760 4.527 -0.005 0.000 0.304 62 F C 1.433 177.144 175.800 -0.148 0.000 1.094 62 F CA -0.211 57.663 58.000 -0.209 0.000 1.275 62 F CB 0.224 39.063 39.000 -0.268 0.000 1.073 62 F HN 0.058 nan 8.300 nan 0.000 0.586 63 Q N -0.663 119.096 119.800 -0.068 0.000 3.274 63 Q HA 0.378 4.715 4.340 -0.005 0.000 0.240 63 Q C 0.104 176.031 176.000 -0.120 0.000 1.075 63 Q CA -0.725 55.035 55.803 -0.073 0.000 0.702 63 Q CB 0.655 29.337 28.738 -0.093 0.000 3.188 63 Q HN 0.091 nan 8.270 nan 0.000 0.369 64 T N -1.832 112.653 114.554 -0.115 0.000 2.918 64 T HA 0.580 4.927 4.350 -0.005 0.000 0.283 64 T C 0.461 175.051 174.700 -0.183 0.000 1.001 64 T CA -0.480 61.551 62.100 -0.115 0.000 1.041 64 T CB 0.989 69.819 68.868 -0.062 0.000 1.028 64 T HN 0.592 nan 8.240 nan 0.000 0.511 65 G N 0.779 109.480 108.800 -0.166 0.000 2.527 65 G HA2 0.435 4.391 3.960 -0.005 0.000 0.248 65 G HA3 0.435 4.391 3.960 -0.005 0.000 0.248 65 G C -0.421 174.411 174.900 -0.113 0.000 1.231 65 G CA -0.771 44.203 45.100 -0.209 0.000 0.838 65 G HN 0.592 nan 8.290 nan 0.000 0.570 66 F N 1.191 121.116 119.950 -0.041 0.000 2.612 66 F HA 0.082 4.606 4.527 -0.005 0.000 0.389 66 F C 1.240 177.030 175.800 -0.017 0.000 1.055 66 F CA -0.443 57.547 58.000 -0.017 0.000 1.232 66 F CB 0.218 39.212 39.000 -0.010 0.000 1.044 66 F HN 0.573 nan 8.300 nan 0.000 0.560 67 D N 1.147 121.668 120.400 0.202 0.000 2.387 67 D HA 0.102 4.739 4.640 -0.005 0.000 0.251 67 D C 1.037 177.378 176.300 0.068 0.000 1.141 67 D CA -0.547 53.510 54.000 0.096 0.000 0.987 67 D CB 0.333 41.168 40.800 0.058 0.000 1.116 67 D HN 0.620 nan 8.370 nan 0.000 0.491 68 E N 0.050 120.266 120.200 0.027 0.000 2.097 68 E HA -0.205 4.142 4.350 -0.005 0.000 0.196 68 E C 2.004 178.589 176.600 -0.025 0.000 1.000 68 E CA 1.504 57.901 56.400 -0.005 0.000 0.804 68 E CB -0.539 29.153 29.700 -0.014 0.000 0.740 68 E HN 0.704 nan 8.360 nan 0.000 0.454 69 G N 0.474 109.262 108.800 -0.020 0.000 2.422 69 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.218 69 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.218 69 G C 1.277 176.141 174.900 -0.060 0.000 1.146 69 G CA 0.813 45.889 45.100 -0.041 0.000 0.769 69 G HN 0.299 nan 8.290 nan 0.000 0.547 70 E N 0.007 120.189 120.200 -0.029 0.000 2.106 70 E HA -0.005 4.341 4.350 -0.005 0.000 0.192 70 E C 2.554 179.086 176.600 -0.113 0.000 0.984 70 E CA 0.404 56.767 56.400 -0.062 0.000 0.806 70 E CB -0.160 29.574 29.700 0.057 0.000 0.750 70 E HN 0.380 nan 8.360 nan 0.000 0.458 71 L N 1.009 122.179 121.223 -0.088 0.000 2.017 71 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 71 L C 2.329 179.156 176.870 -0.071 0.000 1.073 71 L CA 1.318 56.104 54.840 -0.089 0.000 0.745 71 L CB -0.369 41.645 42.059 -0.075 0.000 0.894 71 L HN 0.037 nan 8.230 nan 0.000 0.432 72 K N -0.039 120.297 120.400 -0.108 0.000 2.209 72 K HA -0.125 4.192 4.320 -0.005 0.000 0.204 72 K C 2.263 178.776 176.600 -0.145 0.000 1.048 72 K CA 1.518 57.725 56.287 -0.133 0.000 0.940 72 K CB -0.202 32.227 32.500 -0.118 0.000 0.729 72 K HN 0.403 nan 8.250 nan 0.000 0.451 73 S N 0.135 115.722 115.700 -0.188 0.000 2.469 73 S HA -0.158 4.309 4.470 -0.005 0.000 0.238 73 S C 1.612 175.955 174.600 -0.427 0.000 0.998 73 S CA 0.800 58.808 58.200 -0.321 0.000 0.957 73 S CB -0.397 62.557 63.200 -0.409 0.000 0.764 73 S HN 0.311 nan 8.310 nan 0.000 0.514 74 Y N 1.047 121.249 120.300 -0.163 0.000 2.523 74 Y HA 0.277 4.824 4.550 -0.005 0.000 0.279 74 Y C 2.401 178.273 175.900 -0.048 0.000 1.139 74 Y CA -0.107 57.932 58.100 -0.102 0.000 1.296 74 Y CB -0.291 38.102 38.460 -0.113 0.000 1.045 74 Y HN 0.104 nan 8.280 nan 0.000 0.538 75 V N 1.965 121.885 119.914 0.010 0.000 2.282 75 V HA -0.281 3.835 4.120 -0.005 0.000 0.249 75 V C -0.245 175.769 176.094 -0.134 0.000 1.057 75 V CA 2.258 64.526 62.300 -0.053 0.000 1.032 75 V CB -1.704 30.025 31.823 -0.157 0.000 0.645 75 V HN 0.285 nan 8.190 nan 0.000 0.447 76 P HA -0.089 nan 4.420 nan 0.000 0.218 76 P C 1.869 179.297 177.300 0.214 0.000 1.149 76 P CA 1.309 64.406 63.100 -0.006 0.000 0.817 76 P CB -0.057 31.503 31.700 -0.232 0.000 0.785 77 V N 0.377 120.397 119.914 0.177 0.000 2.270 77 V HA -0.209 3.908 4.120 -0.005 0.000 0.245 77 V C 2.685 178.930 176.094 0.252 0.000 1.043 77 V CA 1.570 64.020 62.300 0.250 0.000 1.014 77 V CB -1.108 30.864 31.823 0.248 0.000 0.645 77 V HN -0.034 nan 8.190 nan 0.000 0.447 78 I N -0.506 120.222 120.570 0.263 0.000 2.208 78 I HA -0.315 3.852 4.170 -0.005 0.000 0.245 78 I C 2.437 178.753 176.117 0.331 0.000 1.097 78 I CA 1.901 63.373 61.300 0.285 0.000 1.363 78 I CB -0.585 37.616 38.000 0.335 0.000 1.051 78 I HN 0.424 nan 8.210 nan 0.000 0.413 79 H N -0.000 119.173 119.070 0.172 0.000 2.357 79 H HA -0.077 4.476 4.556 -0.006 0.000 0.301 79 H C 2.397 177.868 175.328 0.239 0.000 1.082 79 H CA 0.821 56.978 56.048 0.182 0.000 1.342 79 H CB 0.077 29.948 29.762 0.182 0.000 1.389 79 H HN 0.389 nan 8.280 nan 0.000 0.511 80 A N 1.429 124.441 122.820 0.320 0.000 1.902 80 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 80 A C 2.032 179.727 177.584 0.185 0.000 1.181 80 A CA 1.821 53.975 52.037 0.195 0.000 0.623 80 A CB -0.705 18.365 19.000 0.117 0.000 0.818 80 A HN 0.511 nan 8.150 nan 0.000 0.443 81 N N -0.298 118.508 118.700 0.177 0.000 2.149 81 N HA -0.131 4.606 4.740 -0.005 0.000 0.188 81 N C 1.548 177.119 175.510 0.102 0.000 1.019 81 N CA 1.328 54.457 53.050 0.132 0.000 0.857 81 N CB -0.234 38.334 38.487 0.134 0.000 0.997 81 N HN 0.291 nan 8.380 nan 0.000 0.426 82 V N 0.344 120.318 119.914 0.101 0.000 2.307 82 V HA -0.246 3.871 4.120 -0.005 0.000 0.245 82 V C 1.514 177.599 176.094 -0.015 0.000 1.045 82 V CA 1.602 63.894 62.300 -0.013 0.000 1.024 82 V CB -0.757 31.004 31.823 -0.103 0.000 0.651 82 V HN 0.337 nan 8.190 nan 0.000 0.449 83 Y N 0.405 120.689 120.300 -0.026 0.000 2.274 83 Y HA -0.256 4.291 4.550 -0.005 0.000 0.290 83 Y C 2.724 178.620 175.900 -0.008 0.000 1.145 83 Y CA 1.712 59.798 58.100 -0.023 0.000 1.203 83 Y CB -0.282 38.167 38.460 -0.018 0.000 0.984 83 Y HN 0.298 nan 8.280 nan 0.000 0.533 84 Q N -0.799 119.097 119.800 0.160 0.000 2.079 84 Q HA -0.149 4.188 4.340 -0.005 0.000 0.200 84 Q C 2.206 178.255 176.000 0.081 0.000 0.974 84 Q CA 2.039 57.904 55.803 0.104 0.000 0.840 84 Q CB -0.291 28.499 28.738 0.087 0.000 0.898 84 Q HN 0.366 nan 8.270 nan 0.000 0.430 85 T N 0.964 115.553 114.554 0.059 0.000 2.708 85 T HA -0.139 4.208 4.350 -0.005 0.000 0.266 85 T C 1.777 176.504 174.700 0.045 0.000 1.037 85 T CA 1.082 63.206 62.100 0.040 0.000 1.146 85 T CB -0.209 68.655 68.868 -0.006 0.000 0.865 85 T HN 0.159 nan 8.240 nan 0.000 0.435 86 I N 1.043 121.622 120.570 0.015 0.000 2.315 86 I HA -0.040 4.127 4.170 -0.005 0.000 0.248 86 I C 2.335 178.503 176.117 0.084 0.000 1.117 86 I CA 1.373 62.694 61.300 0.035 0.000 1.404 86 I CB -0.245 37.730 38.000 -0.042 0.000 1.071 86 I HN 0.054 nan 8.210 nan 0.000 0.419 87 K N 0.392 120.835 120.400 0.071 0.000 2.032 87 K HA -0.199 4.118 4.320 -0.005 0.000 0.209 87 K C 2.122 178.788 176.600 0.110 0.000 1.048 87 K CA 1.908 58.249 56.287 0.090 0.000 0.927 87 K CB -0.321 32.225 32.500 0.077 0.000 0.712 87 K HN 0.360 nan 8.250 nan 0.000 0.441 88 L N 1.032 122.309 121.223 0.089 0.000 2.083 88 L HA -0.199 4.138 4.340 -0.005 0.000 0.209 88 L C 2.435 179.344 176.870 0.065 0.000 1.083 88 L CA 0.912 55.794 54.840 0.069 0.000 0.752 88 L CB -0.309 41.795 42.059 0.075 0.000 0.899 88 L HN 0.215 nan 8.230 nan 0.000 0.433 89 L N -1.318 119.971 121.223 0.109 0.000 2.056 89 L HA -0.231 4.105 4.340 -0.005 0.000 0.207 89 L C 2.772 179.709 176.870 0.111 0.000 1.078 89 L CA 1.120 56.038 54.840 0.130 0.000 0.749 89 L CB -0.780 41.398 42.059 0.198 0.000 0.901 89 L HN 0.374 nan 8.230 nan 0.000 0.433 90 H N 0.169 119.264 119.070 0.042 0.000 2.353 90 H HA -0.176 4.376 4.556 -0.006 0.000 0.300 90 H C 1.544 176.865 175.328 -0.011 0.000 1.090 90 H CA 1.844 57.908 56.048 0.027 0.000 1.327 90 H CB 0.266 30.046 29.762 0.029 0.000 1.383 90 H HN 0.306 nan 8.280 nan 0.000 0.508 91 D N -0.447 119.988 120.400 0.058 0.000 2.144 91 D HA -0.063 4.574 4.640 -0.005 0.000 0.200 91 D C 2.285 178.477 176.300 -0.181 0.000 0.978 91 D CA 1.108 55.083 54.000 -0.040 0.000 0.833 91 D CB -0.619 40.179 40.800 -0.005 0.000 0.961 91 D HN 0.547 nan 8.370 nan 0.000 0.470 92 G N -0.216 108.452 108.800 -0.220 0.000 2.403 92 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.216 92 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.216 92 G C 1.667 176.199 174.900 -0.612 0.000 1.154 92 G CA 1.210 46.014 45.100 -0.492 0.000 0.784 92 G HN 0.213 nan 8.290 nan 0.000 0.538 93 T N 0.953 115.353 114.554 -0.256 0.000 2.720 93 T HA -0.092 4.255 4.350 -0.005 0.000 0.268 93 T C 2.302 176.911 174.700 -0.151 0.000 1.037 93 T CA 1.398 63.439 62.100 -0.098 0.000 1.144 93 T CB -0.138 68.719 68.868 -0.019 0.000 0.864 93 T HN 0.296 nan 8.240 nan 0.000 0.444 94 K N 0.687 120.963 120.400 -0.207 0.000 2.097 94 K HA -0.078 4.239 4.320 -0.005 0.000 0.205 94 K C 2.470 178.970 176.600 -0.166 0.000 1.050 94 K CA 1.008 57.200 56.287 -0.159 0.000 0.938 94 K CB -0.096 32.313 32.500 -0.151 0.000 0.718 94 K HN 0.435 nan 8.250 nan 0.000 0.442 95 E N 0.184 120.217 120.200 -0.278 0.000 2.072 95 E HA -0.158 4.188 4.350 -0.005 0.000 0.191 95 E C 1.725 178.191 176.600 -0.223 0.000 0.985 95 E CA 1.021 57.248 56.400 -0.287 0.000 0.801 95 E CB 0.051 29.499 29.700 -0.420 0.000 0.750 95 E HN 0.145 nan 8.360 nan 0.000 0.452 96 F N 0.757 120.517 119.950 -0.317 0.000 2.234 96 F HA -0.006 4.518 4.527 -0.004 0.000 0.299 96 F C 2.400 177.962 175.800 -0.397 0.000 1.087 96 F CA 0.865 58.526 58.000 -0.564 0.000 1.340 96 F CB -1.073 37.156 39.000 -1.285 0.000 1.031 96 F HN 0.079 nan 8.300 nan 0.000 0.500 97 A N -0.323 122.477 122.820 -0.033 0.000 1.930 97 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 97 A C 2.140 179.765 177.584 0.068 0.000 1.175 97 A CA 1.338 53.441 52.037 0.111 0.000 0.627 97 A CB -0.743 18.321 19.000 0.106 0.000 0.815 97 A HN 0.434 nan 8.150 nan 0.000 0.443 98 Q N -0.353 119.458 119.800 0.018 0.000 2.167 98 Q HA -0.082 4.254 4.340 -0.005 0.000 0.202 98 Q C 1.389 177.405 176.000 0.027 0.000 0.970 98 Q CA 1.241 57.052 55.803 0.014 0.000 0.855 98 Q CB -0.114 28.617 28.738 -0.010 0.000 0.911 98 Q HN 0.630 nan 8.270 nan 0.000 0.438 99 N N 0.152 118.873 118.700 0.036 0.000 2.392 99 N HA -0.016 4.721 4.740 -0.005 0.000 0.177 99 N C -0.205 175.342 175.510 0.061 0.000 1.066 99 N CA 0.444 53.520 53.050 0.044 0.000 0.895 99 N CB 0.491 39.008 38.487 0.050 0.000 0.988 99 N HN 0.187 nan 8.380 nan 0.000 0.457 100 E N 0.737 120.993 120.200 0.093 0.000 2.194 100 E HA 0.085 4.432 4.350 -0.005 0.000 0.284 100 E C 0.911 177.560 176.600 0.083 0.000 1.035 100 E CA 0.066 56.537 56.400 0.119 0.000 0.836 100 E CB 1.442 31.282 29.700 0.234 0.000 1.070 100 E HN 0.272 nan 8.360 nan 0.000 0.401 101 T N -1.241 113.347 114.554 0.058 0.000 3.000 101 T HA 0.092 4.439 4.350 -0.005 0.000 0.248 101 T C 0.453 175.172 174.700 0.031 0.000 1.034 101 T CA -0.072 62.051 62.100 0.040 0.000 1.060 101 T CB 0.289 69.174 68.868 0.029 0.000 0.983 101 T HN 0.059 nan 8.240 nan 0.000 0.482 102 D N 1.338 121.756 120.400 0.029 0.000 2.886 102 D HA 0.564 5.200 4.640 -0.005 0.000 0.355 102 D C -1.170 175.136 176.300 0.011 0.000 1.274 102 D CA -0.022 53.988 54.000 0.017 0.000 0.836 102 D CB 0.770 41.576 40.800 0.010 0.000 1.109 102 D HN 0.256 nan 8.370 nan 0.000 0.488 103 S N -0.681 115.029 115.700 0.017 0.000 2.543 103 S HA 0.596 5.063 4.470 -0.005 0.000 0.273 103 S C 0.034 174.631 174.600 -0.005 0.000 1.152 103 S CA -0.443 57.754 58.200 -0.006 0.000 0.910 103 S CB 1.352 64.545 63.200 -0.012 0.000 1.105 103 S HN 0.071 nan 8.310 nan 0.000 0.465 104 A N 3.543 126.342 122.820 -0.036 0.000 2.275 104 A HA 0.261 4.578 4.320 -0.005 0.000 0.212 104 A C 1.742 179.277 177.584 -0.081 0.000 1.201 104 A CA 0.278 52.295 52.037 -0.034 0.000 0.843 104 A CB -0.276 18.704 19.000 -0.033 0.000 0.873 104 A HN 0.820 nan 8.150 nan 0.000 0.492 105 K N -0.732 119.566 120.400 -0.170 0.000 2.077 105 K HA -0.211 4.106 4.320 -0.005 0.000 0.213 105 K C 0.187 176.521 176.600 -0.444 0.000 1.051 105 K CA 2.086 58.133 56.287 -0.400 0.000 0.929 105 K CB -0.264 31.828 32.500 -0.680 0.000 0.715 105 K HN 0.683 nan 8.250 nan 0.000 0.451 106 Y N -0.625 119.683 120.300 0.014 0.000 2.708 106 Y HA 0.276 4.824 4.550 -0.005 0.000 0.287 106 Y C -0.070 175.836 175.900 0.010 0.000 1.145 106 Y CA -0.611 57.508 58.100 0.032 0.000 1.249 106 Y CB 0.287 38.801 38.460 0.089 0.000 1.152 106 Y HN -0.088 nan 8.280 nan 0.000 0.532 107 M N 1.580 121.228 119.600 0.080 0.000 2.108 107 M HA 0.310 4.787 4.480 -0.005 0.000 0.354 107 M C -0.648 175.668 176.300 0.026 0.000 1.229 107 M CA -0.216 55.112 55.300 0.047 0.000 1.081 107 M CB 0.994 33.610 32.600 0.027 0.000 1.606 107 M HN 0.192 nan 8.290 nan 0.000 0.467 108 L N 1.879 123.117 121.223 0.025 0.000 2.439 108 L HA 0.329 4.666 4.340 -0.005 0.000 0.261 108 L C 0.881 177.763 176.870 0.020 0.000 1.153 108 L CA -0.383 54.471 54.840 0.023 0.000 0.808 108 L CB 1.195 43.271 42.059 0.028 0.000 1.126 108 L HN 0.761 nan 8.230 nan 0.000 0.460 109 S N 0.317 116.028 115.700 0.018 0.000 2.606 109 S HA 0.072 4.538 4.470 -0.005 0.000 0.257 109 S C 1.040 175.655 174.600 0.024 0.000 1.327 109 S CA -0.244 57.965 58.200 0.015 0.000 0.984 109 S CB 1.093 64.299 63.200 0.010 0.000 0.941 109 S HN 0.591 nan 8.310 nan 0.000 0.576 110 S N 0.266 115.978 115.700 0.019 0.000 2.357 110 S HA -0.084 4.383 4.470 -0.005 0.000 0.221 110 S C 1.836 176.452 174.600 0.026 0.000 1.031 110 S CA 1.078 59.292 58.200 0.022 0.000 0.982 110 S CB -0.640 62.569 63.200 0.016 0.000 0.853 110 S HN 0.869 nan 8.310 nan 0.000 0.458 111 E N 1.377 121.589 120.200 0.021 0.000 2.051 111 E HA -0.159 4.188 4.350 -0.005 0.000 0.192 111 E C 2.084 178.702 176.600 0.029 0.000 0.991 111 E CA 1.464 57.876 56.400 0.020 0.000 0.799 111 E CB -0.181 29.528 29.700 0.014 0.000 0.748 111 E HN 0.551 nan 8.360 nan 0.000 0.449 112 S N -0.103 115.619 115.700 0.036 0.000 2.474 112 S HA -0.075 4.392 4.470 -0.005 0.000 0.235 112 S C 1.957 176.607 174.600 0.084 0.000 0.997 112 S CA 0.548 58.781 58.200 0.055 0.000 0.949 112 S CB -0.271 62.963 63.200 0.056 0.000 0.766 112 S HN 0.347 nan 8.310 nan 0.000 0.517 113 I N 1.307 121.923 120.570 0.077 0.000 2.500 113 I HA 0.026 4.193 4.170 -0.005 0.000 0.252 113 I C 2.861 179.024 176.117 0.076 0.000 1.142 113 I CA 0.847 62.211 61.300 0.106 0.000 1.451 113 I CB -0.383 37.668 38.000 0.084 0.000 1.093 113 I HN 0.446 nan 8.210 nan 0.000 0.430 114 A N 0.715 123.563 122.820 0.046 0.000 1.969 114 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 114 A C 2.168 179.761 177.584 0.014 0.000 1.169 114 A CA 1.310 53.363 52.037 0.027 0.000 0.635 114 A CB -0.562 18.450 19.000 0.020 0.000 0.810 114 A HN 0.382 nan 8.150 nan 0.000 0.445 115 I N -0.754 119.825 120.570 0.015 0.000 2.235 115 I HA -0.052 4.115 4.170 -0.005 0.000 0.241 115 I C 2.754 178.852 176.117 -0.033 0.000 1.085 115 I CA 0.879 62.177 61.300 -0.004 0.000 1.378 115 I CB -0.780 37.222 38.000 0.003 0.000 1.076 115 I HN 0.336 nan 8.210 nan 0.000 0.415 116 G N 0.636 109.428 108.800 -0.012 0.000 2.586 116 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.218 116 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.218 116 G C 1.523 176.223 174.900 -0.334 0.000 1.216 116 G CA 1.333 46.346 45.100 -0.145 0.000 0.786 116 G HN 0.301 nan 8.290 nan 0.000 0.583 117 E N 0.417 120.537 120.200 -0.133 0.000 2.118 117 E HA -0.115 4.232 4.350 -0.005 0.000 0.195 117 E C 2.330 178.884 176.600 -0.077 0.000 0.992 117 E CA 1.418 57.761 56.400 -0.095 0.000 0.804 117 E CB -0.260 29.447 29.700 0.013 0.000 0.741 117 E HN 0.550 nan 8.360 nan 0.000 0.458 118 K N -0.158 120.212 120.400 -0.050 0.000 2.032 118 K HA -0.158 4.159 4.320 -0.005 0.000 0.209 118 K C 2.072 178.667 176.600 -0.008 0.000 1.048 118 K CA 1.586 57.861 56.287 -0.019 0.000 0.927 118 K CB -0.217 32.279 32.500 -0.008 0.000 0.712 118 K HN 0.184 nan 8.250 nan 0.000 0.441 119 L N 0.164 121.364 121.223 -0.037 0.000 2.109 119 L HA -0.099 4.238 4.340 -0.005 0.000 0.207 119 L C 2.616 179.509 176.870 0.038 0.000 1.086 119 L CA 1.002 55.855 54.840 0.021 0.000 0.760 119 L CB -0.352 41.662 42.059 -0.076 0.000 0.910 119 L HN 0.217 nan 8.230 nan 0.000 0.437 120 S N -0.822 114.831 115.700 -0.079 0.000 2.453 120 S HA -0.146 4.321 4.470 -0.005 0.000 0.231 120 S C 1.951 176.543 174.600 -0.014 0.000 1.005 120 S CA 0.714 58.880 58.200 -0.058 0.000 0.949 120 S CB -0.087 63.032 63.200 -0.135 0.000 0.774 120 S HN 0.329 nan 8.310 nan 0.000 0.510 121 E N 1.210 121.402 120.200 -0.013 0.000 2.028 121 E HA -0.089 4.258 4.350 -0.005 0.000 0.191 121 E C 1.946 178.547 176.600 0.001 0.000 0.988 121 E CA 1.180 57.578 56.400 -0.003 0.000 0.799 121 E CB -0.325 29.374 29.700 -0.001 0.000 0.755 121 E HN 0.584 nan 8.360 nan 0.000 0.447 122 I N 0.413 120.996 120.570 0.022 0.000 2.113 122 I HA -0.212 3.955 4.170 -0.005 0.000 0.238 122 I C 2.556 178.630 176.117 -0.071 0.000 1.070 122 I CA 1.404 62.701 61.300 -0.005 0.000 1.332 122 I CB -0.640 37.397 38.000 0.062 0.000 1.044 122 I HN 0.162 nan 8.210 nan 0.000 0.402 123 G N 0.000 108.788 108.800 -0.019 0.000 2.501 123 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.220 123 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.220 123 G C 1.557 176.424 174.900 -0.055 0.000 1.114 123 G CA 0.875 45.940 45.100 -0.058 0.000 0.757 123 G HN 0.551 nan 8.290 nan 0.000 0.559 124 G N 0.537 109.317 108.800 -0.033 0.000 2.656 124 G HA2 0.030 3.987 3.960 -0.005 0.000 0.211 124 G HA3 0.030 3.987 3.960 -0.005 0.000 0.211 124 G C 1.727 176.603 174.900 -0.040 0.000 1.137 124 G CA 0.472 45.554 45.100 -0.029 0.000 0.802 124 G HN 0.581 nan 8.290 nan 0.000 0.527 125 R N -0.535 119.938 120.500 -0.045 0.000 2.280 125 R HA 0.381 4.718 4.340 -0.005 0.000 0.195 125 R C -0.020 176.243 176.300 -0.060 0.000 0.935 125 R CA 0.038 56.112 56.100 -0.043 0.000 1.033 125 R CB -0.117 30.165 30.300 -0.030 0.000 0.964 125 R HN 0.220 nan 8.270 nan 0.000 0.489 126 L N 1.397 122.563 121.223 -0.095 0.000 2.409 126 L HA 0.327 4.664 4.340 -0.005 0.000 0.272 126 L C -0.183 176.580 176.870 -0.179 0.000 0.980 126 L CA -0.901 53.871 54.840 -0.115 0.000 0.826 126 L CB 2.333 44.318 42.059 -0.124 0.000 1.268 126 L HN -0.111 nan 8.230 nan 0.000 0.407 127 D N 1.297 121.569 120.400 -0.214 0.000 2.178 127 D HA -0.106 4.531 4.640 -0.005 0.000 0.202 127 D C -0.060 175.818 176.300 -0.703 0.000 0.974 127 D CA 1.892 55.620 54.000 -0.452 0.000 0.841 127 D CB 0.196 40.681 40.800 -0.524 0.000 0.953 127 D HN 0.358 nan 8.370 nan 0.000 0.478 128 Y N 0.682 120.935 120.300 -0.077 0.000 2.562 128 Y HA 0.279 4.825 4.550 -0.005 0.000 0.363 128 Y C -2.072 173.755 175.900 -0.122 0.000 0.991 128 Y CA -2.364 55.692 58.100 -0.073 0.000 1.121 128 Y CB 0.766 39.200 38.460 -0.043 0.000 1.159 128 Y HN -0.150 nan 8.280 nan 0.000 0.651 129 P HA 0.181 nan 4.420 nan 0.000 0.271 129 P C -0.356 176.838 177.300 -0.176 0.000 1.216 129 P CA -0.201 62.637 63.100 -0.436 0.000 0.771 129 P CB 1.080 32.011 31.700 -1.282 0.000 0.864 130 R N 1.897 122.392 120.500 -0.010 0.000 2.349 130 R HA 0.406 4.743 4.340 -0.005 0.000 0.299 130 R C -0.116 176.353 176.300 0.282 0.000 1.027 130 R CA -0.977 55.255 56.100 0.220 0.000 0.958 130 R CB 0.518 30.913 30.300 0.159 0.000 1.047 130 R HN 0.389 nan 8.270 nan 0.000 0.468 131 L N 3.605 124.933 121.223 0.175 0.000 2.268 131 L HA 0.193 4.530 4.340 -0.005 0.000 0.289 131 L C 0.105 176.921 176.870 -0.091 0.000 1.064 131 L CA 0.230 54.990 54.840 -0.133 0.000 0.824 131 L CB 0.851 42.470 42.059 -0.733 0.000 1.202 131 L HN 0.765 nan 8.230 nan 0.000 0.433 132 T N 0.821 115.368 114.554 -0.012 0.000 2.884 132 T HA 0.360 4.707 4.350 -0.005 0.000 0.277 132 T C 1.162 175.836 174.700 -0.043 0.000 0.976 132 T CA -0.692 61.408 62.100 -0.000 0.000 0.956 132 T CB 0.918 69.803 68.868 0.027 0.000 1.113 132 T HN 0.383 nan 8.240 nan 0.000 0.554 133 K N 0.401 120.787 120.400 -0.023 0.000 2.057 133 K HA -0.089 4.227 4.320 -0.005 0.000 0.207 133 K C 1.813 178.390 176.600 -0.039 0.000 1.049 133 K CA 1.477 57.744 56.287 -0.034 0.000 0.931 133 K CB -0.603 31.887 32.500 -0.015 0.000 0.714 133 K HN 0.607 nan 8.250 nan 0.000 0.440 134 D N 0.637 121.023 120.400 -0.024 0.000 2.123 134 D HA -0.079 4.558 4.640 -0.005 0.000 0.200 134 D C 1.938 178.215 176.300 -0.038 0.000 0.976 134 D CA 0.548 54.535 54.000 -0.022 0.000 0.831 134 D CB 0.012 40.808 40.800 -0.006 0.000 0.974 134 D HN 0.033 nan 8.370 nan 0.000 0.469 135 I N 1.251 121.794 120.570 -0.045 0.000 2.226 135 I HA -0.182 3.985 4.170 -0.005 0.000 0.245 135 I C 2.426 178.457 176.117 -0.143 0.000 1.100 135 I CA 0.640 61.889 61.300 -0.084 0.000 1.374 135 I CB -1.168 36.794 38.000 -0.064 0.000 1.057 135 I HN -0.123 nan 8.210 nan 0.000 0.413 136 A N 0.509 123.243 122.820 -0.143 0.000 1.972 136 A HA -0.254 4.063 4.320 -0.005 0.000 0.219 136 A C 2.350 179.868 177.584 -0.110 0.000 1.169 136 A CA 1.887 53.828 52.037 -0.160 0.000 0.635 136 A CB -0.648 18.257 19.000 -0.159 0.000 0.810 136 A HN 0.571 nan 8.150 nan 0.000 0.446 137 E N -0.352 119.802 120.200 -0.076 0.000 2.051 137 E HA -0.093 4.254 4.350 -0.005 0.000 0.192 137 E C 2.051 178.629 176.600 -0.036 0.000 0.991 137 E CA 1.239 57.612 56.400 -0.046 0.000 0.799 137 E CB -0.560 29.121 29.700 -0.032 0.000 0.748 137 E HN 0.431 nan 8.360 nan 0.000 0.449 138 G N 1.242 110.014 108.800 -0.046 0.000 2.418 138 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.217 138 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.217 138 G C 1.623 176.502 174.900 -0.035 0.000 1.158 138 G CA 1.035 46.113 45.100 -0.036 0.000 0.771 138 G HN 0.284 nan 8.290 nan 0.000 0.545 139 I N 0.233 120.756 120.570 -0.079 0.000 2.179 139 I HA -0.134 4.033 4.170 -0.005 0.000 0.242 139 I C 2.657 178.780 176.117 0.010 0.000 1.088 139 I CA 1.349 62.604 61.300 -0.074 0.000 1.357 139 I CB -0.252 37.639 38.000 -0.183 0.000 1.051 139 I HN 0.229 nan 8.210 nan 0.000 0.409 140 E N 0.350 120.545 120.200 -0.009 0.000 2.153 140 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 140 E C 2.054 178.724 176.600 0.117 0.000 0.988 140 E CA 1.704 58.140 56.400 0.059 0.000 0.811 140 E CB 0.117 29.820 29.700 0.006 0.000 0.746 140 E HN 0.448 nan 8.360 nan 0.000 0.466 141 T N 1.146 115.737 114.554 0.062 0.000 2.737 141 T HA -0.146 4.201 4.350 -0.005 0.000 0.265 141 T C 1.713 176.457 174.700 0.073 0.000 1.038 141 T CA 0.836 62.968 62.100 0.053 0.000 1.144 141 T CB -0.213 68.670 68.868 0.025 0.000 0.866 141 T HN 0.099 nan 8.240 nan 0.000 0.434 142 L N 0.631 121.906 121.223 0.087 0.000 2.131 142 L HA 0.053 4.390 4.340 -0.005 0.000 0.210 142 L C 1.986 178.961 176.870 0.174 0.000 1.092 142 L CA 1.435 56.341 54.840 0.111 0.000 0.759 142 L CB -0.782 41.339 42.059 0.102 0.000 0.903 142 L HN 0.504 nan 8.230 nan 0.000 0.435 143 W N 0.361 121.653 121.300 -0.013 0.000 2.465 143 W HA -0.176 4.481 4.660 -0.005 0.000 0.268 143 W C 1.609 178.125 176.519 -0.005 0.000 1.242 143 W CA 0.889 58.228 57.345 -0.010 0.000 1.248 143 W CB 0.194 29.636 29.460 -0.029 0.000 1.118 143 W HN 0.191 nan 8.180 nan 0.000 0.587 144 K N 0.067 120.445 120.400 -0.038 0.000 2.404 144 K HA -0.029 4.288 4.320 -0.005 0.000 0.194 144 K C 0.376 176.900 176.600 -0.126 0.000 1.023 144 K CA 0.002 56.204 56.287 -0.140 0.000 1.094 144 K CB -0.105 32.369 32.500 -0.042 0.000 0.841 144 K HN -0.092 nan 8.250 nan 0.000 0.523 145 D N 1.876 122.228 120.400 -0.080 0.000 2.383 145 D HA 0.012 4.649 4.640 -0.005 0.000 0.252 145 D C -1.640 174.602 176.300 -0.096 0.000 1.166 145 D CA -1.755 52.211 54.000 -0.057 0.000 0.879 145 D CB 1.480 42.278 40.800 -0.003 0.000 1.164 145 D HN -0.060 nan 8.370 nan 0.000 0.462 146 P HA -0.121 nan 4.420 nan 0.000 0.220 146 P C 0.968 178.217 177.300 -0.085 0.000 1.148 146 P CA 0.731 63.768 63.100 -0.106 0.000 0.803 146 P CB 0.194 31.837 31.700 -0.095 0.000 0.782 147 A N 0.213 123.007 122.820 -0.044 0.000 1.930 147 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 147 A C 2.248 179.881 177.584 0.082 0.000 1.175 147 A CA 1.174 53.220 52.037 0.016 0.000 0.627 147 A CB -1.271 17.756 19.000 0.044 0.000 0.815 147 A HN 0.040 nan 8.150 nan 0.000 0.443 148 I N -0.232 120.361 120.570 0.037 0.000 2.315 148 I HA -0.174 3.993 4.170 -0.005 0.000 0.248 148 I C 2.458 178.580 176.117 0.007 0.000 1.117 148 I CA 1.199 62.535 61.300 0.061 0.000 1.404 148 I CB -1.076 36.962 38.000 0.064 0.000 1.071 148 I HN 0.374 nan 8.210 nan 0.000 0.419 149 Q N 0.287 120.021 119.800 -0.110 0.000 2.123 149 Q HA -0.204 4.133 4.340 -0.005 0.000 0.199 149 Q C 2.061 178.032 176.000 -0.047 0.000 0.966 149 Q CA 1.127 56.826 55.803 -0.173 0.000 0.845 149 Q CB -0.240 28.344 28.738 -0.256 0.000 0.907 149 Q HN 0.408 nan 8.270 nan 0.000 0.439 150 E N 0.339 120.532 120.200 -0.011 0.000 2.153 150 E HA -0.056 4.291 4.350 -0.005 0.000 0.194 150 E C 0.278 177.018 176.600 0.234 0.000 0.988 150 E CA 0.625 57.044 56.400 0.032 0.000 0.811 150 E CB 0.042 29.663 29.700 -0.131 0.000 0.746 150 E HN 0.179 nan 8.360 nan 0.000 0.466 154 R N 0.476 121.020 120.500 0.074 0.000 2.552 154 R HA 0.227 4.564 4.340 -0.005 0.000 0.314 154 R C 1.732 178.131 176.300 0.164 0.000 1.041 154 R CA 0.453 56.581 56.100 0.045 0.000 1.076 154 R CB 0.240 30.431 30.300 -0.181 0.000 1.290 154 R HN 0.437 nan 8.270 nan 0.000 0.563 155 G N 2.190 111.085 108.800 0.159 0.000 2.450 155 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.220 155 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.220 155 G C 1.350 176.329 174.900 0.131 0.000 1.130 155 G CA 0.918 46.116 45.100 0.164 0.000 0.760 155 G HN 0.442 nan 8.290 nan 0.000 0.557 156 N N 1.202 119.960 118.700 0.097 0.000 2.443 156 N HA -0.100 4.637 4.740 -0.005 0.000 0.184 156 N C 1.442 177.004 175.510 0.086 0.000 1.037 156 N CA 1.274 54.366 53.050 0.070 0.000 0.896 156 N CB -0.412 38.093 38.487 0.030 0.000 0.959 156 N HN 0.485 nan 8.380 nan 0.000 0.442 157 E N -0.018 120.255 120.200 0.121 0.000 2.489 157 E HA 0.235 4.582 4.350 -0.005 0.000 0.193 157 E C 0.264 176.947 176.600 0.139 0.000 1.057 157 E CA 0.032 56.517 56.400 0.140 0.000 0.866 157 E CB 0.381 30.196 29.700 0.192 0.000 0.916 157 E HN 0.393 nan 8.360 nan 0.000 0.500 158 L N -0.274 121.024 121.223 0.126 0.000 2.183 158 L HA 0.305 4.642 4.340 -0.005 0.000 0.253 158 L C 0.540 177.459 176.870 0.081 0.000 1.048 158 L CA -1.045 53.841 54.840 0.076 0.000 0.890 158 L CB 1.082 43.181 42.059 0.066 0.000 1.476 158 L HN -0.206 nan 8.230 nan 0.000 0.455 159 Q N 0.614 120.460 119.800 0.077 0.000 2.211 159 Q HA 0.218 4.555 4.340 -0.005 0.000 0.231 159 Q C -0.520 175.551 176.000 0.118 0.000 0.865 159 Q CA -0.198 55.673 55.803 0.114 0.000 0.997 159 Q CB 0.545 29.372 28.738 0.148 0.000 1.101 159 Q HN 0.312 nan 8.270 nan 0.000 0.468 160 V N 4.873 124.851 119.914 0.108 0.000 2.509 160 V HA 0.002 4.119 4.120 -0.005 0.000 0.297 160 V C -1.655 174.506 176.094 0.112 0.000 1.014 160 V CA -0.473 61.894 62.300 0.112 0.000 1.127 160 V CB -0.179 31.721 31.823 0.128 0.000 0.925 160 V HN 0.212 nan 8.190 nan 0.000 0.480 161 P HA 0.210 nan 4.420 nan 0.000 0.274 161 P C -0.299 177.068 177.300 0.111 0.000 1.231 161 P CA -0.524 62.640 63.100 0.108 0.000 0.790 161 P CB 0.738 32.499 31.700 0.102 0.000 0.951 165 K N 0.455 120.814 120.400 -0.068 0.000 2.032 165 K HA -0.110 4.207 4.320 -0.005 0.000 0.209 165 K C 2.050 178.574 176.600 -0.127 0.000 1.048 165 K CA 1.811 58.061 56.287 -0.061 0.000 0.927 165 K CB -0.233 32.336 32.500 0.115 0.000 0.712 165 K HN 0.384 nan 8.250 nan 0.000 0.441 166 Y N 1.537 121.712 120.300 -0.207 0.000 2.097 166 Y HA -0.275 4.272 4.550 -0.005 0.000 0.282 166 Y C 1.802 177.510 175.900 -0.319 0.000 1.152 166 Y CA 1.836 59.763 58.100 -0.288 0.000 1.136 166 Y CB -0.313 37.830 38.460 -0.528 0.000 0.975 166 Y HN 0.013 nan 8.280 nan 0.000 0.498 167 L N -0.768 120.305 121.223 -0.250 0.000 1.989 167 L HA -0.301 4.036 4.340 -0.005 0.000 0.211 167 L C 2.415 179.027 176.870 -0.429 0.000 1.071 167 L CA 1.431 56.087 54.840 -0.307 0.000 0.749 167 L CB -0.634 41.311 42.059 -0.190 0.000 0.890 167 L HN 0.306 nan 8.230 nan 0.000 0.431 168 M N -0.663 118.606 119.600 -0.550 0.000 2.446 168 M HA -0.159 4.318 4.480 -0.005 0.000 0.263 168 M C 1.608 177.588 176.300 -0.532 0.000 1.066 168 M CA 1.437 56.277 55.300 -0.767 0.000 1.087 168 M CB -0.963 30.644 32.600 -1.654 0.000 1.406 168 M HN 0.309 nan 8.290 nan 0.000 0.459 169 E N -0.612 119.339 120.200 -0.414 0.000 2.481 169 E HA 0.087 4.434 4.350 -0.005 0.000 0.198 169 E C 0.552 176.962 176.600 -0.316 0.000 1.027 169 E CA -0.073 56.157 56.400 -0.284 0.000 0.900 169 E CB 0.387 29.964 29.700 -0.203 0.000 0.993 169 E HN 0.481 nan 8.360 nan 0.000 0.482 170 N N 0.492 118.948 118.700 -0.408 0.000 2.351 170 N HA 0.149 4.886 4.740 -0.005 0.000 0.254 170 N C 0.991 176.320 175.510 -0.300 0.000 1.241 170 N CA 0.058 52.886 53.050 -0.370 0.000 0.883 170 N CB 0.860 39.027 38.487 -0.534 0.000 1.202 170 N HN 0.114 nan 8.380 nan 0.000 0.512 171 L N 0.736 121.796 121.223 -0.272 0.000 2.027 171 L HA -0.115 4.222 4.340 -0.005 0.000 0.206 171 L C 2.321 179.064 176.870 -0.212 0.000 1.074 171 L CA 1.359 56.046 54.840 -0.255 0.000 0.745 171 L CB -0.205 41.715 42.059 -0.233 0.000 0.898 171 L HN 0.068 nan 8.230 nan 0.000 0.433 172 K N -0.346 119.960 120.400 -0.157 0.000 2.044 172 K HA -0.222 4.095 4.320 -0.005 0.000 0.210 172 K C 2.352 178.888 176.600 -0.107 0.000 1.049 172 K CA 1.412 57.632 56.287 -0.111 0.000 0.927 172 K CB -0.171 32.284 32.500 -0.075 0.000 0.713 172 K HN 0.152 nan 8.250 nan 0.000 0.443 173 R N 0.489 120.919 120.500 -0.117 0.000 2.073 173 R HA -0.122 4.215 4.340 -0.005 0.000 0.234 173 R C 2.147 178.321 176.300 -0.210 0.000 1.134 173 R CA 1.248 57.302 56.100 -0.077 0.000 0.952 173 R CB -0.210 30.065 30.300 -0.041 0.000 0.850 173 R HN 0.078 nan 8.270 nan 0.000 0.433 174 L N 0.374 121.339 121.223 -0.429 0.000 2.156 174 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 174 L C 2.293 178.848 176.870 -0.526 0.000 1.095 174 L CA 1.708 56.025 54.840 -0.870 0.000 0.770 174 L CB -0.536 41.168 42.059 -0.591 0.000 0.914 174 L HN 0.207 nan 8.230 nan 0.000 0.439 175 S N -2.385 113.136 115.700 -0.297 0.000 2.558 175 S HA -0.014 4.453 4.470 -0.005 0.000 0.217 175 S C 0.864 175.443 174.600 -0.035 0.000 0.975 175 S CA -0.438 57.660 58.200 -0.170 0.000 0.912 175 S CB -0.509 62.586 63.200 -0.175 0.000 0.776 175 S HN 0.388 nan 8.310 nan 0.000 0.526 176 D N 1.367 121.763 120.400 -0.007 0.000 2.488 176 D HA -0.017 4.620 4.640 -0.005 0.000 0.238 176 D C 1.146 177.519 176.300 0.121 0.000 1.138 176 D CA -0.056 53.982 54.000 0.064 0.000 0.873 176 D CB 0.661 41.519 40.800 0.096 0.000 1.183 176 D HN 0.175 nan 8.370 nan 0.000 0.458 177 I N 3.985 124.608 120.570 0.088 0.000 2.264 177 I HA -0.247 3.920 4.170 -0.005 0.000 0.248 177 I C 0.875 177.054 176.117 0.103 0.000 1.111 177 I CA 1.587 62.940 61.300 0.089 0.000 1.382 177 I CB -0.224 37.809 38.000 0.056 0.000 1.060 177 I HN 0.359 nan 8.210 nan 0.000 0.418 178 N N -0.801 117.959 118.700 0.100 0.000 2.376 178 N HA 0.033 4.769 4.740 -0.005 0.000 0.249 178 N C -0.749 174.828 175.510 0.111 0.000 1.140 178 N CA -0.320 52.779 53.050 0.082 0.000 0.870 178 N CB -0.127 38.390 38.487 0.049 0.000 1.124 178 N HN 0.289 nan 8.380 nan 0.000 0.505 179 Y N 1.772 122.096 120.300 0.039 0.000 2.805 179 Y HA 0.036 4.583 4.550 -0.006 0.000 0.331 179 Y C -0.314 175.603 175.900 0.029 0.000 1.241 179 Y CA -0.095 58.033 58.100 0.047 0.000 1.546 179 Y CB 0.073 38.588 38.460 0.092 0.000 1.248 179 Y HN 0.078 nan 8.280 nan 0.000 0.559 180 I N 9.676 129.967 120.570 -0.465 0.000 2.418 180 I HA 0.305 4.472 4.170 -0.005 0.000 0.287 180 I C -2.313 173.358 176.117 -0.742 0.000 1.008 180 I CA -2.287 58.686 61.300 -0.546 0.000 1.104 180 I CB 1.813 39.687 38.000 -0.209 0.000 1.264 180 I HN 0.530 nan 8.210 nan 0.000 0.438 181 P HA 0.093 nan 4.420 nan 0.000 0.271 181 P C -0.126 177.116 177.300 -0.097 0.000 1.216 181 P CA -0.182 62.703 63.100 -0.359 0.000 0.771 181 P CB 0.488 32.084 31.700 -0.174 0.000 0.864 182 T N -0.462 114.117 114.554 0.043 0.000 2.816 182 T HA 0.234 4.580 4.350 -0.005 0.000 0.282 182 T C 1.216 175.960 174.700 0.072 0.000 0.993 182 T CA -0.464 61.677 62.100 0.069 0.000 0.994 182 T CB 0.703 69.641 68.868 0.116 0.000 1.025 182 T HN 0.139 nan 8.240 nan 0.000 0.529 183 K N 0.232 120.682 120.400 0.082 0.000 2.074 183 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 183 K C 2.339 178.977 176.600 0.064 0.000 1.048 183 K CA 1.916 58.260 56.287 0.094 0.000 0.926 183 K CB -0.224 32.313 32.500 0.062 0.000 0.713 183 K HN 0.835 nan 8.250 nan 0.000 0.444 184 E N 0.754 121.004 120.200 0.083 0.000 2.038 184 E HA -0.253 4.093 4.350 -0.005 0.000 0.195 184 E C 1.395 178.097 176.600 0.170 0.000 1.000 184 E CA 1.741 58.202 56.400 0.102 0.000 0.803 184 E CB 0.031 29.825 29.700 0.156 0.000 0.750 184 E HN 0.242 nan 8.360 nan 0.000 0.448 185 D N 0.086 120.619 120.400 0.221 0.000 2.106 185 D HA -0.174 4.463 4.640 -0.005 0.000 0.191 185 D C 2.067 178.450 176.300 0.139 0.000 0.997 185 D CA 1.251 55.409 54.000 0.263 0.000 0.834 185 D CB -0.440 40.538 40.800 0.297 0.000 0.956 185 D HN 0.126 nan 8.370 nan 0.000 0.448 186 V N 0.756 120.662 119.914 -0.014 0.000 2.490 186 V HA -0.187 3.930 4.120 -0.005 0.000 0.250 186 V C 2.524 178.491 176.094 -0.211 0.000 1.061 186 V CA 1.044 63.176 62.300 -0.281 0.000 1.064 186 V CB -0.329 31.185 31.823 -0.515 0.000 0.670 186 V HN 0.176 nan 8.190 nan 0.000 0.461 187 L N -2.207 118.968 121.223 -0.081 0.000 2.131 187 L HA -0.083 4.254 4.340 -0.005 0.000 0.206 187 L C 2.410 179.209 176.870 -0.119 0.000 1.087 187 L CA 1.262 56.041 54.840 -0.101 0.000 0.767 187 L CB -0.486 41.495 42.059 -0.130 0.000 0.917 187 L HN 0.250 nan 8.230 nan 0.000 0.441 188 Y N 0.738 120.983 120.300 -0.091 0.000 2.128 188 Y HA -0.092 4.455 4.550 -0.006 0.000 0.284 188 Y C 1.833 177.729 175.900 -0.006 0.000 1.154 188 Y CA 0.386 58.439 58.100 -0.078 0.000 1.149 188 Y CB -0.690 37.685 38.460 -0.141 0.000 0.976 188 Y HN 0.087 nan 8.280 nan 0.000 0.505 189 A N 1.442 124.366 122.820 0.175 0.000 2.591 189 A HA -0.028 4.289 4.320 -0.005 0.000 0.244 189 A C 0.536 178.208 177.584 0.148 0.000 1.031 189 A CA 0.183 52.320 52.037 0.167 0.000 0.767 189 A CB -0.312 18.784 19.000 0.161 0.000 0.942 189 A HN 0.422 nan 8.150 nan 0.000 0.514 190 R N 2.779 123.371 120.500 0.153 0.000 2.337 190 R HA 0.547 4.884 4.340 -0.005 0.000 0.319 190 R C -1.679 174.685 176.300 0.107 0.000 0.954 190 R CA -0.333 55.837 56.100 0.117 0.000 0.840 190 R CB 1.160 31.522 30.300 0.102 0.000 1.164 190 R HN 0.509 nan 8.270 nan 0.000 0.472 191 V N 5.050 125.023 119.914 0.098 0.000 2.540 191 V HA 0.438 4.555 4.120 -0.005 0.000 0.302 191 V C 0.051 176.166 176.094 0.035 0.000 1.035 191 V CA -0.999 61.347 62.300 0.076 0.000 0.873 191 V CB 1.871 33.758 31.823 0.108 0.000 0.992 191 V HN 0.747 nan 8.190 nan 0.000 0.428 192 R N 2.148 122.642 120.500 -0.010 0.000 2.401 192 R HA 0.301 4.637 4.340 -0.005 0.000 0.299 192 R C -0.028 176.270 176.300 -0.004 0.000 1.064 192 R CA -0.153 55.926 56.100 -0.036 0.000 1.000 192 R CB 0.401 30.635 30.300 -0.110 0.000 0.973 192 R HN 0.694 nan 8.270 nan 0.000 0.438 193 T N 1.990 116.551 114.554 0.011 0.000 2.814 193 T HA 0.068 4.415 4.350 -0.005 0.000 0.297 193 T C 1.290 176.008 174.700 0.029 0.000 0.956 193 T CA -0.115 61.999 62.100 0.022 0.000 1.123 193 T CB 1.052 69.928 68.868 0.014 0.000 0.902 193 T HN 0.707 nan 8.240 nan 0.000 0.528 194 T N -0.311 114.263 114.554 0.032 0.000 3.043 194 T HA 0.437 4.783 4.350 -0.005 0.000 0.272 194 T C 0.916 175.647 174.700 0.051 0.000 0.990 194 T CA -0.157 61.965 62.100 0.036 0.000 0.897 194 T CB 0.465 69.347 68.868 0.024 0.000 1.111 194 T HN 0.633 nan 8.240 nan 0.000 0.529 195 G N 0.701 109.535 108.800 0.056 0.000 3.262 195 G HA2 0.641 4.598 3.960 -0.005 0.000 0.229 195 G HA3 0.641 4.598 3.960 -0.005 0.000 0.229 195 G C -1.607 173.347 174.900 0.091 0.000 1.280 195 G CA -0.732 44.412 45.100 0.073 0.000 0.951 195 G HN 0.261 nan 8.290 nan 0.000 0.589 196 V N 0.194 120.175 119.914 0.112 0.000 2.483 196 V HA 0.578 4.694 4.120 -0.005 0.000 0.297 196 V C -0.590 175.581 176.094 0.129 0.000 1.027 196 V CA -0.530 61.858 62.300 0.146 0.000 0.855 196 V CB 1.353 33.314 31.823 0.228 0.000 0.995 196 V HN 0.506 nan 8.190 nan 0.000 0.424 197 V N 3.747 123.692 119.914 0.052 0.000 2.680 197 V HA 0.609 4.726 4.120 -0.005 0.000 0.309 197 V C -0.387 175.714 176.094 0.011 0.000 1.052 197 V CA -0.653 61.668 62.300 0.034 0.000 0.908 197 V CB 2.142 33.964 31.823 -0.002 0.000 1.001 197 V HN 0.949 nan 8.190 nan 0.000 0.431 198 E N 3.819 124.034 120.200 0.024 0.000 2.248 198 E HA 0.733 5.080 4.350 -0.005 0.000 0.267 198 E C -1.454 175.161 176.600 0.025 0.000 0.877 198 E CA -0.659 55.594 56.400 -0.244 0.000 0.759 198 E CB 2.212 31.572 29.700 -0.566 0.000 1.182 198 E HN 0.765 nan 8.360 nan 0.000 0.418 199 I N -0.320 120.267 120.570 0.028 0.000 2.892 199 I HA 0.526 4.693 4.170 -0.005 0.000 0.306 199 I C -0.989 175.139 176.117 0.018 0.000 1.078 199 I CA -1.030 60.257 61.300 -0.022 0.000 1.032 199 I CB 2.218 40.107 38.000 -0.186 0.000 1.229 199 I HN 0.421 nan 8.210 nan 0.000 0.435 200 Q N 3.330 123.161 119.800 0.053 0.000 2.356 200 Q HA 0.692 5.029 4.340 -0.005 0.000 0.270 200 Q C -1.649 174.455 176.000 0.173 0.000 1.058 200 Q CA -0.655 55.180 55.803 0.053 0.000 0.802 200 Q CB 2.905 31.634 28.738 -0.014 0.000 1.303 200 Q HN 0.676 nan 8.270 nan 0.000 0.444 201 F N -1.379 118.542 119.950 -0.049 0.000 2.678 201 F HA 0.677 5.200 4.527 -0.006 0.000 0.308 201 F C -0.965 174.838 175.800 0.005 0.000 1.118 201 F CA -1.060 56.915 58.000 -0.043 0.000 0.959 201 F CB 1.268 40.191 39.000 -0.129 0.000 1.305 201 F HN 0.354 nan 8.300 nan 0.000 0.443 202 S N 2.034 117.775 115.700 0.067 0.000 2.473 202 S HA 0.764 5.231 4.470 -0.005 0.000 0.307 202 S C -2.943 171.812 174.600 0.259 0.000 1.094 202 S CA -1.391 56.821 58.200 0.018 0.000 1.070 202 S CB 1.581 64.775 63.200 -0.009 0.000 1.019 202 S HN 0.664 nan 8.310 nan 0.000 0.480 203 P HA 0.211 nan 4.420 nan 0.000 0.275 203 P C 0.750 178.278 177.300 0.379 0.000 1.227 203 P CA 0.153 63.572 63.100 0.531 0.000 0.781 203 P CB 0.829 32.842 31.700 0.521 0.000 0.906 212 E N 0.828 121.001 120.200 -0.045 0.000 2.115 212 E HA 0.597 4.944 4.350 -0.005 0.000 0.282 212 E C -0.293 176.166 176.600 -0.234 0.000 0.987 212 E CA -0.167 56.157 56.400 -0.127 0.000 0.797 212 E CB 1.620 31.228 29.700 -0.153 0.000 1.086 212 E HN 0.071 nan 8.360 nan 0.000 0.397 213 V N 4.838 124.578 119.914 -0.291 0.000 2.656 213 V HA 0.350 4.467 4.120 -0.005 0.000 0.307 213 V C -1.058 174.741 176.094 -0.492 0.000 1.051 213 V CA -0.917 61.184 62.300 -0.332 0.000 0.893 213 V CB 1.249 32.968 31.823 -0.173 0.000 0.999 213 V HN 0.561 nan 8.190 nan 0.000 0.426 214 Y N 2.799 122.824 120.300 -0.460 0.000 2.320 214 Y HA 0.525 5.072 4.550 -0.005 0.000 0.334 214 Y C 0.744 176.417 175.900 -0.380 0.000 1.055 214 Y CA -0.528 57.266 58.100 -0.510 0.000 1.143 214 Y CB 1.026 38.940 38.460 -0.910 0.000 1.193 214 Y HN 0.400 nan 8.280 nan 0.000 0.477 215 R N 3.295 123.803 120.500 0.012 0.000 2.221 215 R HA 0.431 4.768 4.340 -0.005 0.000 0.327 215 R C -1.437 174.929 176.300 0.109 0.000 1.033 215 R CA -0.844 55.273 56.100 0.027 0.000 0.887 215 R CB 0.754 31.142 30.300 0.146 0.000 1.057 215 R HN 0.519 nan 8.270 nan 0.000 0.455 216 L N 4.713 125.968 121.223 0.054 0.000 2.356 216 L HA 0.516 4.853 4.340 -0.005 0.000 0.277 216 L C -1.597 175.338 176.870 0.109 0.000 0.996 216 L CA -0.261 54.700 54.840 0.202 0.000 0.822 216 L CB 1.199 43.464 42.059 0.344 0.000 1.256 216 L HN 0.408 nan 8.230 nan 0.000 0.413 217 F N 3.033 123.081 119.950 0.163 0.000 2.458 217 F HA 0.446 4.970 4.527 -0.005 0.000 0.336 217 F C -0.050 175.689 175.800 -0.101 0.000 1.114 217 F CA -0.490 57.544 58.000 0.057 0.000 0.987 217 F CB 1.729 40.736 39.000 0.012 0.000 1.130 217 F HN 0.470 nan 8.300 nan 0.000 0.458 218 D N 2.358 122.618 120.400 -0.233 0.000 2.192 218 D HA 0.598 5.234 4.640 -0.005 0.000 0.246 218 D C -1.434 174.759 176.300 -0.179 0.000 1.042 218 D CA -0.272 53.465 54.000 -0.438 0.000 0.847 218 D CB 2.043 42.109 40.800 -1.222 0.000 1.186 218 D HN 0.368 nan 8.370 nan 0.000 0.461 219 V N 2.293 122.160 119.914 -0.077 0.000 3.147 219 V HA 0.788 4.905 4.120 -0.005 0.000 0.306 219 V C 0.139 176.318 176.094 0.140 0.000 1.209 219 V CA -0.340 62.000 62.300 0.066 0.000 1.023 219 V CB 1.958 33.848 31.823 0.111 0.000 1.059 219 V HN 0.639 nan 8.190 nan 0.000 0.435 220 G N 1.879 110.796 108.800 0.196 0.000 2.491 220 G HA2 0.461 4.418 3.960 -0.005 0.000 0.242 220 G HA3 0.461 4.418 3.960 -0.005 0.000 0.242 220 G C 0.782 175.887 174.900 0.342 0.000 1.266 220 G CA 0.238 45.450 45.100 0.186 0.000 0.844 220 G HN 1.552 nan 8.290 nan 0.000 0.571 221 G N 0.007 108.952 108.800 0.242 0.000 3.079 221 G HA2 0.140 4.097 3.960 -0.005 0.000 0.233 221 G HA3 0.140 4.097 3.960 -0.005 0.000 0.233 221 G C 0.649 175.580 174.900 0.053 0.000 1.062 221 G CA -0.218 45.054 45.100 0.286 0.000 0.809 221 G HN 0.601 nan 8.290 nan 0.000 0.535 222 Q N 0.212 120.022 119.800 0.017 0.000 2.432 222 Q HA 0.194 4.531 4.340 -0.005 0.000 0.264 222 Q C 1.224 177.165 176.000 -0.098 0.000 1.035 222 Q CA -0.201 55.590 55.803 -0.020 0.000 0.908 222 Q CB 1.086 29.812 28.738 -0.019 0.000 1.280 222 Q HN 0.206 nan 8.270 nan 0.000 0.455 223 R N 1.430 121.873 120.500 -0.095 0.000 2.113 223 R HA -0.263 4.073 4.340 -0.005 0.000 0.244 223 R C 1.730 177.913 176.300 -0.196 0.000 1.142 223 R CA 2.030 58.026 56.100 -0.174 0.000 0.953 223 R CB -0.278 29.956 30.300 -0.111 0.000 0.860 223 R HN 0.586 nan 8.270 nan 0.000 0.438 224 N N 0.397 119.030 118.700 -0.112 0.000 2.223 224 N HA -0.143 4.594 4.740 -0.005 0.000 0.185 224 N C 1.364 176.806 175.510 -0.113 0.000 1.016 224 N CA 1.094 54.085 53.050 -0.098 0.000 0.863 224 N CB 0.082 38.544 38.487 -0.042 0.000 0.983 224 N HN 0.152 nan 8.380 nan 0.000 0.429 225 E N 0.206 120.343 120.200 -0.105 0.000 2.274 225 E HA -0.062 4.284 4.350 -0.005 0.000 0.194 225 E C 1.702 178.195 176.600 -0.178 0.000 0.996 225 E CA 0.418 56.780 56.400 -0.064 0.000 0.840 225 E CB -0.098 29.616 29.700 0.024 0.000 0.772 225 E HN 0.455 nan 8.360 nan 0.000 0.491 226 R N 0.533 120.733 120.500 -0.500 0.000 2.241 226 R HA -0.001 4.336 4.340 -0.005 0.000 0.224 226 R C 2.181 178.166 176.300 -0.524 0.000 1.101 226 R CA 0.505 55.950 56.100 -1.092 0.000 0.995 226 R CB -0.129 29.419 30.300 -1.254 0.000 0.870 226 R HN 0.079 nan 8.270 nan 0.000 0.463 227 R N 0.672 121.012 120.500 -0.267 0.000 2.193 227 R HA -0.111 4.226 4.340 -0.005 0.000 0.229 227 R C 1.513 177.801 176.300 -0.021 0.000 1.110 227 R CA 1.063 57.084 56.100 -0.131 0.000 0.988 227 R CB -0.028 30.214 30.300 -0.096 0.000 0.871 227 R HN 0.208 nan 8.270 nan 0.000 0.458 228 K N -0.931 119.505 120.400 0.061 0.000 2.400 228 K HA -0.062 4.255 4.320 -0.005 0.000 0.194 228 K C 1.319 178.140 176.600 0.369 0.000 1.033 228 K CA 0.321 56.738 56.287 0.216 0.000 1.021 228 K CB 0.146 32.791 32.500 0.243 0.000 0.808 228 K HN 0.123 nan 8.250 nan 0.000 0.505 229 W N 1.381 122.668 121.300 -0.022 0.000 2.354 229 W HA -0.053 4.605 4.660 -0.003 0.000 0.315 229 W C 1.722 177.867 176.519 -0.624 0.000 1.206 229 W CA 0.470 57.741 57.345 -0.122 0.000 1.290 229 W CB -0.853 28.639 29.460 0.054 0.000 1.152 229 W HN -0.058 nan 8.180 nan 0.000 0.489 230 I N 0.195 120.490 120.570 -0.459 0.000 2.248 230 I HA -0.361 3.806 4.170 -0.005 0.000 0.248 230 I C 2.585 178.478 176.117 -0.374 0.000 1.107 230 I CA 2.038 62.869 61.300 -0.782 0.000 1.373 230 I CB -0.972 36.872 38.000 -0.260 0.000 1.055 230 I HN 0.154 nan 8.210 nan 0.000 0.418 231 H N 1.538 120.483 119.070 -0.209 0.000 2.561 231 H HA -0.023 4.531 4.556 -0.003 0.000 0.278 231 H C 1.640 176.918 175.328 -0.084 0.000 1.014 231 H CA 0.883 56.868 56.048 -0.104 0.000 1.211 231 H CB -0.127 29.601 29.762 -0.057 0.000 1.365 231 H HN 0.395 nan 8.280 nan 0.000 0.594 232 L N -0.491 120.486 121.223 -0.411 0.000 2.640 232 L HA 0.069 4.406 4.340 -0.005 0.000 0.230 232 L C 1.088 177.986 176.870 0.046 0.000 1.123 232 L CA -0.261 54.372 54.840 -0.344 0.000 0.900 232 L CB -0.118 41.766 42.059 -0.293 0.000 1.146 232 L HN 0.041 nan 8.230 nan 0.000 0.484 233 F N 0.662 120.541 119.950 -0.118 0.000 2.780 233 F HA 0.113 4.639 4.527 -0.003 0.000 0.299 233 F C 1.336 177.071 175.800 -0.108 0.000 1.146 233 F CA -0.318 57.626 58.000 -0.093 0.000 1.428 233 F CB -0.341 38.513 39.000 -0.243 0.000 1.115 233 F HN 0.058 nan 8.300 nan 0.000 0.583 234 E N -0.282 119.964 120.200 0.076 0.000 2.338 234 E HA 0.347 4.694 4.350 -0.005 0.000 0.272 234 E C 1.009 177.624 176.600 0.024 0.000 1.029 234 E CA 0.298 56.712 56.400 0.024 0.000 0.872 234 E CB 0.589 30.290 29.700 0.002 0.000 1.015 234 E HN 0.311 nan 8.360 nan 0.000 0.417 235 G N 2.363 111.181 108.800 0.031 0.000 2.273 235 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.280 235 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.280 235 G C 0.032 174.961 174.900 0.049 0.000 1.047 235 G CA 0.079 45.200 45.100 0.036 0.000 0.869 235 G HN 0.358 nan 8.290 nan 0.000 0.502 236 V N 0.582 120.538 119.914 0.069 0.000 2.385 236 V HA 0.332 4.449 4.120 -0.005 0.000 0.269 236 V C 1.725 177.826 176.094 0.013 0.000 1.043 236 V CA 0.534 62.867 62.300 0.056 0.000 0.906 236 V CB 1.149 33.032 31.823 0.100 0.000 0.995 236 V HN 0.426 nan 8.190 nan 0.000 0.467 237 T N 3.510 118.071 114.554 0.010 0.000 2.737 237 T HA 0.108 4.455 4.350 -0.005 0.000 0.265 237 T C 0.640 175.292 174.700 -0.080 0.000 1.038 237 T CA 1.524 63.621 62.100 -0.004 0.000 1.144 237 T CB 0.128 69.026 68.868 0.050 0.000 0.866 237 T HN 0.858 nan 8.240 nan 0.000 0.434 238 A N 0.358 123.100 122.820 -0.130 0.000 2.488 238 A HA 0.645 4.962 4.320 -0.005 0.000 0.298 238 A C -1.131 176.242 177.584 -0.351 0.000 1.044 238 A CA -0.618 51.267 52.037 -0.252 0.000 0.693 238 A CB 1.578 20.477 19.000 -0.168 0.000 1.272 238 A HN 0.081 nan 8.150 nan 0.000 0.402 239 V N 3.117 122.667 119.914 -0.606 0.000 2.407 239 V HA 0.317 4.434 4.120 -0.005 0.000 0.278 239 V C -0.117 175.798 176.094 -0.298 0.000 1.037 239 V CA -0.063 61.913 62.300 -0.540 0.000 0.900 239 V CB 1.178 32.476 31.823 -0.875 0.000 0.983 239 V HN 0.680 nan 8.190 nan 0.000 0.459 240 I N 5.923 126.345 120.570 -0.246 0.000 2.307 240 I HA 0.282 4.449 4.170 -0.005 0.000 0.287 240 I C -0.501 175.488 176.117 -0.213 0.000 1.054 240 I CA -0.097 61.001 61.300 -0.338 0.000 1.218 240 I CB 0.413 38.134 38.000 -0.465 0.000 1.398 240 I HN 0.502 nan 8.210 nan 0.000 0.475 241 F N 6.824 126.674 119.950 -0.167 0.000 2.391 241 F HA 0.360 4.884 4.527 -0.006 0.000 0.359 241 F C 0.183 175.950 175.800 -0.055 0.000 1.122 241 F CA -0.429 57.559 58.000 -0.020 0.000 1.120 241 F CB 0.494 39.605 39.000 0.185 0.000 1.142 241 F HN 0.360 nan 8.300 nan 0.000 0.483 242 C N 5.656 124.739 119.300 -0.361 0.000 2.325 242 C HA 0.745 5.202 4.460 -0.005 0.000 0.347 242 C C 0.333 175.250 174.990 -0.122 0.000 1.263 242 C CA -0.688 58.256 59.018 -0.122 0.000 1.806 242 C CB -0.695 27.008 27.740 -0.062 0.000 2.405 242 C HN 0.888 nan 8.230 nan 0.000 0.537 243 A N 2.815 125.690 122.820 0.092 0.000 2.291 243 A HA 0.720 5.037 4.320 -0.005 0.000 0.311 243 A C 0.082 177.756 177.584 0.151 0.000 1.224 243 A CA -0.277 51.867 52.037 0.178 0.000 0.821 243 A CB 0.518 19.547 19.000 0.047 0.000 1.172 243 A HN 1.152 nan 8.150 nan 0.000 0.494 244 A N 3.285 126.230 122.820 0.209 0.000 2.539 244 A HA 0.451 4.768 4.320 -0.005 0.000 0.306 244 A C 1.004 178.769 177.584 0.303 0.000 1.392 244 A CA -0.162 52.003 52.037 0.214 0.000 1.060 244 A CB -0.906 18.209 19.000 0.193 0.000 1.134 244 A HN 1.374 nan 8.150 nan 0.000 0.542 245 I N 1.108 121.850 120.570 0.286 0.000 2.830 245 I HA -0.118 4.049 4.170 -0.005 0.000 0.263 245 I C 1.779 178.293 176.117 0.661 0.000 1.230 245 I CA 1.542 63.081 61.300 0.398 0.000 1.480 245 I CB -0.229 37.819 38.000 0.080 0.000 1.095 245 I HN 0.534 nan 8.210 nan 0.000 0.455 246 S N 0.589 116.605 115.700 0.528 0.000 2.555 246 S HA -0.022 4.445 4.470 -0.005 0.000 0.230 246 S C 1.377 176.126 174.600 0.249 0.000 0.978 246 S CA 0.452 58.937 58.200 0.475 0.000 0.934 246 S CB -0.572 62.806 63.200 0.296 0.000 0.766 246 S HN 0.644 nan 8.310 nan 0.000 0.533 247 E N 0.707 121.084 120.200 0.295 0.000 2.445 247 E HA 0.055 4.402 4.350 -0.005 0.000 0.189 247 E C 0.700 177.405 176.600 0.174 0.000 1.069 247 E CA -0.047 56.461 56.400 0.180 0.000 0.871 247 E CB -0.219 29.612 29.700 0.218 0.000 0.991 247 E HN 0.983 nan 8.360 nan 0.000 0.481 248 Y N 0.278 120.763 120.300 0.308 0.000 2.483 248 Y HA -0.096 4.451 4.550 -0.005 0.000 0.291 248 Y C 1.262 177.284 175.900 0.203 0.000 1.143 248 Y CA 0.919 59.199 58.100 0.301 0.000 1.289 248 Y CB -0.193 38.550 38.460 0.472 0.000 0.983 248 Y HN -0.036 nan 8.280 nan 0.000 0.556 249 D N -0.509 119.775 120.400 -0.193 0.000 2.501 249 D HA 0.120 4.757 4.640 -0.005 0.000 0.226 249 D C -0.242 176.053 176.300 -0.009 0.000 1.198 249 D CA -0.217 53.746 54.000 -0.062 0.000 0.830 249 D CB -0.217 40.490 40.800 -0.155 0.000 1.014 249 D HN 0.504 nan 8.370 nan 0.000 0.496 250 Q N 0.020 119.836 119.800 0.026 0.000 2.351 250 Q HA 0.545 4.882 4.340 -0.005 0.000 0.273 250 Q C -0.251 175.798 176.000 0.081 0.000 1.077 250 Q CA -0.817 55.019 55.803 0.056 0.000 0.843 250 Q CB 2.222 30.998 28.738 0.063 0.000 1.367 250 Q HN 0.221 nan 8.270 nan 0.000 0.449 251 T N -2.100 112.501 114.554 0.078 0.000 2.950 251 T HA 0.616 4.963 4.350 -0.005 0.000 0.288 251 T C -0.004 174.748 174.700 0.087 0.000 1.035 251 T CA -0.889 61.255 62.100 0.075 0.000 1.028 251 T CB 0.600 69.500 68.868 0.054 0.000 1.109 251 T HN 0.378 nan 8.240 nan 0.000 0.514 252 L N 1.673 122.945 121.223 0.081 0.000 2.439 252 L HA 0.259 4.596 4.340 -0.005 0.000 0.269 252 L C 1.499 178.438 176.870 0.115 0.000 1.179 252 L CA -0.631 54.275 54.840 0.110 0.000 0.828 252 L CB 0.194 42.307 42.059 0.090 0.000 1.106 252 L HN 0.757 nan 8.230 nan 0.000 0.467 253 F N 1.540 121.509 119.950 0.031 0.000 2.126 253 F HA -0.237 4.286 4.527 -0.007 0.000 0.299 253 F C 2.020 177.825 175.800 0.009 0.000 1.096 253 F CA 1.893 59.906 58.000 0.022 0.000 1.255 253 F CB 0.174 39.189 39.000 0.025 0.000 0.997 253 F HN 0.585 nan 8.300 nan 0.000 0.479 254 E N -0.536 119.750 120.200 0.144 0.000 2.152 254 E HA -0.101 4.246 4.350 -0.005 0.000 0.192 254 E C 0.031 176.591 176.600 -0.066 0.000 0.983 254 E CA 1.249 57.673 56.400 0.041 0.000 0.818 254 E CB -0.011 29.745 29.700 0.093 0.000 0.758 254 E HN 0.251 nan 8.360 nan 0.000 0.467 255 D N -0.694 119.680 120.400 -0.043 0.000 2.365 255 D HA 0.074 4.710 4.640 -0.005 0.000 0.235 255 D C -0.486 175.796 176.300 -0.030 0.000 1.368 255 D CA -0.161 53.812 54.000 -0.046 0.000 1.001 255 D CB 0.627 41.413 40.800 -0.023 0.000 1.364 255 D HN -0.118 nan 8.370 nan 0.000 0.577 256 E N 1.087 121.256 120.200 -0.052 0.000 2.478 256 E HA -0.089 4.258 4.350 -0.005 0.000 0.198 256 E C 0.989 177.588 176.600 -0.002 0.000 1.046 256 E CA 0.541 56.924 56.400 -0.027 0.000 0.870 256 E CB 0.475 30.146 29.700 -0.049 0.000 0.818 256 E HN 0.426 nan 8.360 nan 0.000 0.527 257 Q N 0.287 120.084 119.800 -0.005 0.000 2.424 257 Q HA 0.029 4.366 4.340 -0.005 0.000 0.204 257 Q C 0.470 176.480 176.000 0.016 0.000 0.933 257 Q CA 0.496 56.303 55.803 0.007 0.000 0.929 257 Q CB 0.147 28.885 28.738 -0.000 0.000 1.037 257 Q HN -0.093 nan 8.270 nan 0.000 0.511 258 K N 2.570 122.981 120.400 0.017 0.000 2.262 258 K HA 0.084 4.401 4.320 -0.005 0.000 0.282 258 K C -0.201 176.426 176.600 0.045 0.000 1.066 258 K CA -0.313 55.989 56.287 0.025 0.000 0.901 258 K CB 0.405 32.916 32.500 0.018 0.000 1.089 258 K HN -0.085 nan 8.250 nan 0.000 0.476 259 N N 4.000 122.731 118.700 0.050 0.000 2.412 259 N HA -0.045 4.692 4.740 -0.005 0.000 0.258 259 N C 0.378 175.942 175.510 0.091 0.000 1.236 259 N CA 0.505 53.600 53.050 0.074 0.000 0.882 259 N CB 0.569 39.102 38.487 0.075 0.000 1.066 259 N HN 0.618 nan 8.380 nan 0.000 0.465 260 R N 2.456 123.027 120.500 0.119 0.000 2.075 260 R HA -0.158 4.179 4.340 -0.005 0.000 0.232 260 R C 1.839 178.253 176.300 0.190 0.000 1.126 260 R CA 1.381 57.570 56.100 0.148 0.000 0.963 260 R CB -0.179 30.217 30.300 0.160 0.000 0.858 260 R HN 0.600 nan 8.270 nan 0.000 0.435 261 M N 0.243 119.976 119.600 0.222 0.000 2.159 261 M HA -0.101 4.375 4.480 -0.005 0.000 0.263 261 M C 1.850 178.240 176.300 0.151 0.000 1.063 261 M CA 1.599 57.068 55.300 0.282 0.000 1.110 261 M CB 0.005 32.808 32.600 0.339 0.000 1.374 261 M HN -0.000 nan 8.290 nan 0.000 0.411 262 M N -0.551 119.085 119.600 0.059 0.000 2.159 262 M HA -0.147 4.330 4.480 -0.005 0.000 0.263 262 M C 2.105 178.385 176.300 -0.033 0.000 1.063 262 M CA 1.708 56.976 55.300 -0.055 0.000 1.110 262 M CB -1.591 30.982 32.600 -0.046 0.000 1.374 262 M HN 0.377 nan 8.290 nan 0.000 0.411 263 E N 0.295 120.524 120.200 0.048 0.000 2.077 263 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 263 E C 1.804 178.494 176.600 0.150 0.000 0.989 263 E CA 2.124 58.570 56.400 0.076 0.000 0.800 263 E CB -0.097 29.659 29.700 0.093 0.000 0.746 263 E HN 0.412 nan 8.360 nan 0.000 0.452 264 T N 0.702 115.394 114.554 0.229 0.000 2.708 264 T HA -0.190 4.157 4.350 -0.005 0.000 0.266 264 T C 1.722 176.628 174.700 0.344 0.000 1.037 264 T CA 1.575 63.916 62.100 0.401 0.000 1.146 264 T CB -0.324 68.844 68.868 0.500 0.000 0.865 264 T HN 0.236 nan 8.240 nan 0.000 0.435 265 K N 1.175 121.608 120.400 0.055 0.000 2.020 265 K HA -0.232 4.085 4.320 -0.005 0.000 0.212 265 K C 2.135 178.646 176.600 -0.148 0.000 1.050 265 K CA 1.984 58.071 56.287 -0.333 0.000 0.929 265 K CB -0.138 31.767 32.500 -0.991 0.000 0.714 265 K HN 0.393 nan 8.250 nan 0.000 0.443 266 E N 0.391 120.535 120.200 -0.092 0.000 2.106 266 E HA -0.171 4.176 4.350 -0.005 0.000 0.192 266 E C 1.973 178.648 176.600 0.125 0.000 0.984 266 E CA 0.901 57.285 56.400 -0.025 0.000 0.806 266 E CB -0.074 29.603 29.700 -0.038 0.000 0.750 266 E HN 0.222 nan 8.360 nan 0.000 0.458 267 L N 0.337 121.696 121.223 0.226 0.000 2.027 267 L HA -0.127 4.210 4.340 -0.005 0.000 0.206 267 L C 2.016 179.194 176.870 0.514 0.000 1.074 267 L CA 1.524 56.606 54.840 0.405 0.000 0.745 267 L CB -0.513 41.843 42.059 0.495 0.000 0.898 267 L HN 0.072 nan 8.230 nan 0.000 0.433 268 F N 0.716 120.739 119.950 0.122 0.000 2.095 268 F HA -0.243 4.281 4.527 -0.006 0.000 0.298 268 F C 2.434 178.140 175.800 -0.158 0.000 1.104 268 F CA 1.953 59.735 58.000 -0.364 0.000 1.232 268 F CB -0.787 37.954 39.000 -0.433 0.000 0.987 268 F HN 0.355 nan 8.300 nan 0.000 0.475 269 D N -0.690 119.628 120.400 -0.137 0.000 2.106 269 D HA -0.328 4.308 4.640 -0.005 0.000 0.191 269 D C 2.185 178.420 176.300 -0.108 0.000 0.997 269 D CA 1.917 55.781 54.000 -0.225 0.000 0.834 269 D CB -0.850 39.877 40.800 -0.122 0.000 0.956 269 D HN 0.513 nan 8.370 nan 0.000 0.448 270 W N 0.684 121.943 121.300 -0.068 0.000 2.381 270 W HA -0.140 4.518 4.660 -0.004 0.000 0.301 270 W C 2.293 178.872 176.519 0.100 0.000 1.205 270 W CA 1.376 58.738 57.345 0.029 0.000 1.285 270 W CB -0.335 29.191 29.460 0.108 0.000 1.133 270 W HN -0.165 nan 8.180 nan 0.000 0.521 271 V N 1.294 121.432 119.914 0.374 0.000 2.343 271 V HA -0.324 3.793 4.120 -0.005 0.000 0.247 271 V C 2.264 178.362 176.094 0.006 0.000 1.051 271 V CA 1.904 64.393 62.300 0.315 0.000 1.036 271 V CB -0.905 31.240 31.823 0.536 0.000 0.654 271 V HN 0.237 nan 8.190 nan 0.000 0.451 272 L N -0.732 120.288 121.223 -0.339 0.000 2.275 272 L HA -0.141 4.195 4.340 -0.005 0.000 0.215 272 L C 2.190 178.831 176.870 -0.381 0.000 1.119 272 L CA 1.351 55.838 54.840 -0.588 0.000 0.790 272 L CB -0.392 41.086 42.059 -0.967 0.000 0.919 272 L HN 0.293 nan 8.230 nan 0.000 0.443 273 K N -0.962 119.237 120.400 -0.334 0.000 2.374 273 K HA 0.049 4.366 4.320 -0.005 0.000 0.196 273 K C 0.184 176.612 176.600 -0.287 0.000 1.023 273 K CA -0.154 55.953 56.287 -0.301 0.000 1.103 273 K CB 0.398 32.720 32.500 -0.298 0.000 0.848 273 K HN 0.097 nan 8.250 nan 0.000 0.528 274 Q N 0.794 120.413 119.800 -0.301 0.000 2.271 274 Q HA 0.022 4.359 4.340 -0.005 0.000 0.273 274 Q C -2.003 173.846 176.000 -0.252 0.000 1.051 274 Q CA -1.554 54.038 55.803 -0.351 0.000 0.901 274 Q CB 0.526 28.959 28.738 -0.507 0.000 1.174 274 Q HN -0.018 nan 8.270 nan 0.000 0.385 275 P HA -0.130 nan 4.420 nan 0.000 0.217 275 P C 0.640 177.850 177.300 -0.149 0.000 1.148 275 P CA 1.124 64.140 63.100 -0.140 0.000 0.828 275 P CB 0.226 31.860 31.700 -0.110 0.000 0.783 276 C N -2.604 116.531 119.300 -0.275 0.000 2.422 276 C HA -0.041 4.416 4.460 -0.005 0.000 0.286 276 C C 1.659 176.515 174.990 -0.224 0.000 1.412 276 C CA 0.548 59.383 59.018 -0.304 0.000 1.786 276 C CB -2.074 25.405 27.740 -0.436 0.000 1.835 276 C HN 0.136 nan 8.230 nan 0.000 0.533 277 F N 0.652 120.553 119.950 -0.081 0.000 2.641 277 F HA 0.150 4.674 4.527 -0.005 0.000 0.302 277 F C 1.915 177.730 175.800 0.025 0.000 1.098 277 F CA -0.721 57.249 58.000 -0.050 0.000 1.318 277 F CB -1.169 37.840 39.000 0.015 0.000 1.035 277 F HN 0.323 nan 8.300 nan 0.000 0.551 278 E N 1.271 121.549 120.200 0.131 0.000 2.136 278 E HA -0.249 4.098 4.350 -0.005 0.000 0.202 278 E C 1.266 177.929 176.600 0.105 0.000 1.019 278 E CA 1.690 58.139 56.400 0.082 0.000 0.819 278 E CB 0.144 29.861 29.700 0.029 0.000 0.739 278 E HN 0.360 nan 8.360 nan 0.000 0.458 279 K N -0.344 120.117 120.400 0.101 0.000 2.374 279 K HA 0.130 4.447 4.320 -0.005 0.000 0.202 279 K C -0.004 176.641 176.600 0.074 0.000 1.040 279 K CA -0.052 56.285 56.287 0.083 0.000 1.085 279 K CB 1.116 33.648 32.500 0.054 0.000 0.873 279 K HN -0.052 nan 8.250 nan 0.000 0.539 280 T N 2.125 116.722 114.554 0.071 0.000 2.916 280 T HA 0.069 4.416 4.350 -0.005 0.000 0.303 280 T C 0.317 174.938 174.700 -0.132 0.000 1.025 280 T CA 0.262 62.316 62.100 -0.076 0.000 1.142 280 T CB 1.009 69.763 68.868 -0.189 0.000 0.947 280 T HN -0.023 nan 8.240 nan 0.000 0.544 281 S N 2.186 117.792 115.700 -0.156 0.000 2.564 281 S HA 0.361 4.827 4.470 -0.005 0.000 0.278 281 S C -0.400 174.032 174.600 -0.279 0.000 1.333 281 S CA -0.409 57.743 58.200 -0.079 0.000 1.048 281 S CB 0.047 63.225 63.200 -0.036 0.000 0.900 281 S HN 0.475 nan 8.310 nan 0.000 0.505 282 F N 2.778 122.771 119.950 0.072 0.000 2.375 282 F HA 0.410 4.933 4.527 -0.006 0.000 0.361 282 F C 0.057 175.961 175.800 0.174 0.000 1.117 282 F CA -0.776 57.303 58.000 0.131 0.000 1.037 282 F CB 1.107 40.252 39.000 0.242 0.000 1.192 282 F HN 0.230 nan 8.300 nan 0.000 0.452 283 M N 5.937 125.655 119.600 0.197 0.000 2.047 283 M HA 0.303 4.779 4.480 -0.005 0.000 0.342 283 M C -0.924 175.499 176.300 0.205 0.000 1.058 283 M CA -0.965 54.463 55.300 0.214 0.000 0.991 283 M CB 0.945 33.596 32.600 0.086 0.000 1.474 283 M HN 0.389 nan 8.290 nan 0.000 0.419 284 L N 5.049 126.444 121.223 0.286 0.000 2.255 284 L HA 0.539 4.876 4.340 -0.005 0.000 0.289 284 L C -1.445 175.663 176.870 0.398 0.000 1.046 284 L CA 0.168 55.146 54.840 0.230 0.000 0.816 284 L CB 0.179 42.300 42.059 0.104 0.000 1.197 284 L HN 0.318 nan 8.230 nan 0.000 0.427 285 F N 6.336 126.341 119.950 0.091 0.000 2.375 285 F HA 0.326 4.850 4.527 -0.005 0.000 0.362 285 F C 0.109 175.889 175.800 -0.033 0.000 1.129 285 F CA -0.997 57.038 58.000 0.059 0.000 1.154 285 F CB 0.577 39.606 39.000 0.049 0.000 1.205 285 F HN 0.292 nan 8.300 nan 0.000 0.513 286 L N 4.474 125.748 121.223 0.084 0.000 2.334 286 L HA 0.191 4.528 4.340 -0.005 0.000 0.286 286 L C 0.302 177.205 176.870 0.055 0.000 1.108 286 L CA -0.238 54.581 54.840 -0.035 0.000 0.875 286 L CB -0.069 41.934 42.059 -0.094 0.000 1.246 286 L HN 0.483 nan 8.230 nan 0.000 0.439 287 N N 2.910 121.665 118.700 0.092 0.000 2.476 287 N HA 0.270 5.007 4.740 -0.005 0.000 0.276 287 N C -0.179 175.415 175.510 0.141 0.000 1.204 287 N CA -0.457 52.659 53.050 0.110 0.000 0.974 287 N CB 0.802 39.365 38.487 0.127 0.000 1.204 287 N HN 0.335 nan 8.380 nan 0.000 0.543 288 K N 0.441 120.920 120.400 0.131 0.000 3.117 288 K HA -0.222 4.095 4.320 -0.005 0.000 0.269 288 K C 0.150 176.876 176.600 0.211 0.000 1.098 288 K CA 0.277 56.651 56.287 0.146 0.000 0.785 288 K CB -1.895 30.694 32.500 0.149 0.000 1.242 288 K HN 0.473 nan 8.250 nan 0.000 0.491 289 F N 2.919 122.903 119.950 0.057 0.000 2.171 289 F HA -0.222 4.302 4.527 -0.006 0.000 0.300 289 F C 2.327 178.216 175.800 0.148 0.000 1.090 289 F CA 2.331 60.378 58.000 0.078 0.000 1.293 289 F CB 0.008 38.973 39.000 -0.058 0.000 1.013 289 F HN 0.338 nan 8.300 nan 0.000 0.486 290 D N 0.579 120.998 120.400 0.032 0.000 2.133 290 D HA -0.280 4.357 4.640 -0.005 0.000 0.195 290 D C 2.193 178.467 176.300 -0.044 0.000 0.997 290 D CA 2.220 56.195 54.000 -0.042 0.000 0.840 290 D CB -1.097 39.721 40.800 0.031 0.000 0.947 290 D HN 0.457 nan 8.370 nan 0.000 0.452 291 I N -0.588 120.004 120.570 0.036 0.000 2.286 291 I HA -0.130 4.037 4.170 -0.005 0.000 0.245 291 I C 2.491 178.653 176.117 0.074 0.000 1.104 291 I CA 0.572 61.911 61.300 0.064 0.000 1.397 291 I CB -0.390 37.672 38.000 0.104 0.000 1.072 291 I HN -0.137 nan 8.210 nan 0.000 0.417 292 F N 2.144 122.069 119.950 -0.043 0.000 2.091 292 F HA -0.295 4.229 4.527 -0.006 0.000 0.299 292 F C 2.469 178.187 175.800 -0.137 0.000 1.103 292 F CA 1.966 59.963 58.000 -0.004 0.000 1.228 292 F CB -0.232 38.805 39.000 0.060 0.000 0.984 292 F HN 0.033 nan 8.300 nan 0.000 0.477 293 E N 0.004 120.069 120.200 -0.226 0.000 2.114 293 E HA -0.266 4.081 4.350 -0.005 0.000 0.199 293 E C 2.109 178.609 176.600 -0.167 0.000 1.008 293 E CA 1.753 57.972 56.400 -0.300 0.000 0.810 293 E CB -0.023 29.443 29.700 -0.391 0.000 0.739 293 E HN 0.454 nan 8.360 nan 0.000 0.456 294 K N 0.337 120.670 120.400 -0.112 0.000 2.098 294 K HA -0.080 4.237 4.320 -0.005 0.000 0.203 294 K C 2.089 178.651 176.600 -0.063 0.000 1.051 294 K CA 0.610 56.861 56.287 -0.059 0.000 0.957 294 K CB -0.205 32.284 32.500 -0.018 0.000 0.738 294 K HN -0.008 nan 8.250 nan 0.000 0.447 295 K N 1.813 122.168 120.400 -0.075 0.000 2.057 295 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 295 K C 2.116 178.693 176.600 -0.039 0.000 1.050 295 K CA 1.215 57.475 56.287 -0.045 0.000 0.935 295 K CB -0.021 32.456 32.500 -0.039 0.000 0.715 295 K HN 0.059 nan 8.250 nan 0.000 0.439 296 V N -0.505 119.300 119.914 -0.182 0.000 2.720 296 V HA -0.150 3.967 4.120 -0.005 0.000 0.256 296 V C 1.812 177.849 176.094 -0.096 0.000 1.082 296 V CA 1.346 63.511 62.300 -0.225 0.000 1.101 296 V CB -0.644 30.853 31.823 -0.544 0.000 0.693 296 V HN 0.210 nan 8.190 nan 0.000 0.479 297 L N -0.272 120.913 121.223 -0.063 0.000 2.558 297 L HA 0.147 4.484 4.340 -0.005 0.000 0.225 297 L C 1.714 178.585 176.870 0.002 0.000 1.128 297 L CA 0.694 55.523 54.840 -0.019 0.000 0.868 297 L CB -0.371 41.679 42.059 -0.015 0.000 1.006 297 L HN 0.327 nan 8.230 nan 0.000 0.454 298 D N -1.027 119.378 120.400 0.008 0.000 2.514 298 D HA 0.130 4.767 4.640 -0.005 0.000 0.249 298 D C 0.384 176.711 176.300 0.045 0.000 1.036 298 D CA 0.606 54.618 54.000 0.022 0.000 0.911 298 D CB 1.203 42.011 40.800 0.015 0.000 1.145 298 D HN -0.063 nan 8.370 nan 0.000 0.495 299 V N 3.350 123.310 119.914 0.078 0.000 2.378 299 V HA 0.328 4.444 4.120 -0.005 0.000 0.288 299 V C -2.415 173.803 176.094 0.206 0.000 1.016 299 V CA -1.751 60.632 62.300 0.138 0.000 0.840 299 V CB 1.934 33.833 31.823 0.126 0.000 0.994 299 V HN -0.127 nan 8.190 nan 0.000 0.431 300 P HA 0.204 nan 4.420 nan 0.000 0.268 300 P C 1.162 178.529 177.300 0.113 0.000 1.205 300 P CA -0.088 63.081 63.100 0.114 0.000 0.771 300 P CB 0.781 32.550 31.700 0.115 0.000 0.858 301 L N 1.996 123.114 121.223 -0.175 0.000 2.129 301 L HA -0.279 4.058 4.340 -0.005 0.000 0.212 301 L C 1.441 178.366 176.870 0.092 0.000 1.087 301 L CA 1.760 56.370 54.840 -0.382 0.000 0.757 301 L CB -0.802 40.811 42.059 -0.743 0.000 0.896 301 L HN 0.433 nan 8.230 nan 0.000 0.434 302 N N -0.264 118.519 118.700 0.140 0.000 2.417 302 N HA -0.164 4.573 4.740 -0.005 0.000 0.187 302 N C 1.682 177.312 175.510 0.201 0.000 1.027 302 N CA 1.341 54.506 53.050 0.191 0.000 0.891 302 N CB -0.487 38.089 38.487 0.147 0.000 0.956 302 N HN 0.416 nan 8.380 nan 0.000 0.442 303 V N -2.447 117.606 119.914 0.231 0.000 2.809 303 V HA 0.008 4.125 4.120 -0.005 0.000 0.256 303 V C 1.111 177.338 176.094 0.223 0.000 1.080 303 V CA 0.163 62.592 62.300 0.215 0.000 1.102 303 V CB -1.094 30.858 31.823 0.215 0.000 0.705 303 V HN 0.385 nan 8.190 nan 0.000 0.475 304 C N 1.319 120.787 119.300 0.281 0.000 2.452 304 C HA 0.318 4.774 4.460 -0.005 0.000 0.379 304 C C 1.975 177.044 174.990 0.132 0.000 1.275 304 C CA 0.068 59.201 59.018 0.191 0.000 2.056 304 C CB 0.805 28.646 27.740 0.169 0.000 2.506 304 C HN 0.719 nan 8.230 nan 0.000 0.560 305 E N 2.392 122.649 120.200 0.096 0.000 2.077 305 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 305 E C 1.374 178.079 176.600 0.175 0.000 0.989 305 E CA 1.625 58.093 56.400 0.115 0.000 0.800 305 E CB -0.153 29.592 29.700 0.075 0.000 0.746 305 E HN 0.951 nan 8.360 nan 0.000 0.452 306 W N 0.210 121.413 121.300 -0.162 0.000 2.364 306 W HA -0.152 4.505 4.660 -0.004 0.000 0.281 306 W C 0.790 177.384 176.519 0.124 0.000 1.219 306 W CA 0.990 58.229 57.345 -0.177 0.000 1.220 306 W CB -0.206 28.951 29.460 -0.504 0.000 1.127 306 W HN 0.120 nan 8.180 nan 0.000 0.556 307 F N -0.221 119.905 119.950 0.292 0.000 2.668 307 F HA 0.325 4.849 4.527 -0.005 0.000 0.301 307 F C 1.971 177.908 175.800 0.228 0.000 1.106 307 F CA -0.720 57.448 58.000 0.280 0.000 1.289 307 F CB -1.234 37.862 39.000 0.160 0.000 1.006 307 F HN -0.198 nan 8.300 nan 0.000 0.535 308 R N 0.797 121.510 120.500 0.355 0.000 2.154 308 R HA -0.181 4.156 4.340 -0.005 0.000 0.248 308 R C 0.579 177.004 176.300 0.207 0.000 1.155 308 R CA 1.954 58.198 56.100 0.240 0.000 0.979 308 R CB -0.081 30.336 30.300 0.196 0.000 0.869 308 R HN 0.121 nan 8.270 nan 0.000 0.452 309 D N -0.938 119.615 120.400 0.255 0.000 2.363 309 D HA -0.050 4.587 4.640 -0.005 0.000 0.214 309 D C -0.498 175.867 176.300 0.108 0.000 1.093 309 D CA -0.130 53.979 54.000 0.182 0.000 0.837 309 D CB -0.047 40.873 40.800 0.201 0.000 0.948 309 D HN 0.154 nan 8.370 nan 0.000 0.507 310 Y N 2.506 122.720 120.300 -0.144 0.000 2.717 310 Y HA -0.041 4.506 4.550 -0.005 0.000 0.330 310 Y C 0.192 175.935 175.900 -0.262 0.000 1.217 310 Y CA 0.454 58.217 58.100 -0.561 0.000 1.506 310 Y CB 0.371 38.319 38.460 -0.854 0.000 1.268 310 Y HN -0.185 nan 8.280 nan 0.000 0.561 311 Q N 8.835 128.013 119.800 -1.036 0.000 2.339 311 Q HA 0.308 4.645 4.340 -0.005 0.000 0.268 311 Q C -2.525 172.871 176.000 -1.006 0.000 1.027 311 Q CA -2.053 53.310 55.803 -0.733 0.000 0.759 311 Q CB 1.825 30.358 28.738 -0.341 0.000 1.244 311 Q HN 0.540 nan 8.270 nan 0.000 0.464 312 P HA 0.008 nan 4.420 nan 0.000 0.268 312 P C 0.509 177.620 177.300 -0.314 0.000 1.205 312 P CA 0.059 62.939 63.100 -0.367 0.000 0.771 312 P CB 1.048 32.683 31.700 -0.108 0.000 0.858 313 V N -0.886 118.832 119.914 -0.326 0.000 3.562 313 V HA 0.254 4.371 4.120 -0.005 0.000 0.270 313 V C 0.840 176.826 176.094 -0.179 0.000 1.418 313 V CA 0.757 62.869 62.300 -0.314 0.000 1.033 313 V CB 0.292 31.803 31.823 -0.519 0.000 0.820 313 V HN 0.636 nan 8.190 nan 0.000 0.441 314 S N 0.169 115.798 115.700 -0.118 0.000 3.642 314 S HA 0.797 5.264 4.470 -0.005 0.000 0.312 314 S C -0.324 174.263 174.600 -0.020 0.000 1.117 314 S CA 0.369 58.535 58.200 -0.056 0.000 1.104 314 S CB 1.500 64.678 63.200 -0.035 0.000 1.397 314 S HN 1.186 nan 8.310 nan 0.000 0.756 315 S N -0.614 115.086 115.700 0.000 0.000 2.697 315 S HA 0.824 5.291 4.470 -0.005 0.000 0.289 315 S C 0.786 175.401 174.600 0.026 0.000 1.149 315 S CA 0.039 58.246 58.200 0.012 0.000 0.850 315 S CB 0.449 63.652 63.200 0.005 0.000 1.151 315 S HN 2.203 nan 8.310 nan 0.000 0.491 316 G N 1.802 110.618 108.800 0.027 0.000 2.594 316 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.297 316 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.297 316 G C 0.515 175.447 174.900 0.053 0.000 1.273 316 G CA 0.741 45.860 45.100 0.033 0.000 0.974 316 G HN 0.897 nan 8.290 nan 0.000 0.552 317 K N 0.158 120.593 120.400 0.059 0.000 2.147 317 K HA -0.083 4.234 4.320 -0.005 0.000 0.205 317 K C 2.809 179.473 176.600 0.106 0.000 1.049 317 K CA 1.757 58.095 56.287 0.085 0.000 0.936 317 K CB -0.211 32.335 32.500 0.076 0.000 0.722 317 K HN 0.598 nan 8.250 nan 0.000 0.446 318 Q N 0.684 120.535 119.800 0.086 0.000 2.077 318 Q HA -0.249 4.088 4.340 -0.005 0.000 0.206 318 Q C 2.124 178.207 176.000 0.139 0.000 0.989 318 Q CA 1.752 57.614 55.803 0.097 0.000 0.853 318 Q CB -0.080 28.692 28.738 0.058 0.000 0.907 318 Q HN 0.211 nan 8.270 nan 0.000 0.418 319 E N 0.871 121.141 120.200 0.116 0.000 2.072 319 E HA -0.129 4.218 4.350 -0.005 0.000 0.191 319 E C 1.678 178.403 176.600 0.208 0.000 0.985 319 E CA 0.963 57.453 56.400 0.150 0.000 0.801 319 E CB -0.192 29.561 29.700 0.088 0.000 0.750 319 E HN 0.344 nan 8.360 nan 0.000 0.452 320 I N 0.934 121.606 120.570 0.169 0.000 2.163 320 I HA -0.257 3.909 4.170 -0.005 0.000 0.243 320 I C 2.225 178.553 176.117 0.352 0.000 1.085 320 I CA 1.414 62.840 61.300 0.211 0.000 1.347 320 I CB -0.289 37.812 38.000 0.167 0.000 1.044 320 I HN 0.122 nan 8.210 nan 0.000 0.408 321 E N -0.240 120.144 120.200 0.306 0.000 2.072 321 E HA -0.264 4.083 4.350 -0.005 0.000 0.191 321 E C 2.044 178.838 176.600 0.323 0.000 0.985 321 E CA 1.303 57.892 56.400 0.316 0.000 0.801 321 E CB -0.537 29.290 29.700 0.212 0.000 0.750 321 E HN 0.569 nan 8.360 nan 0.000 0.452 322 H N 1.102 120.302 119.070 0.217 0.000 2.289 322 H HA -0.123 4.430 4.556 -0.005 0.000 0.296 322 H C 1.932 177.430 175.328 0.285 0.000 1.091 322 H CA 2.420 58.603 56.048 0.226 0.000 1.274 322 H CB -0.125 29.753 29.762 0.193 0.000 1.364 322 H HN 0.167 nan 8.280 nan 0.000 0.490 323 A N -0.496 122.505 122.820 0.302 0.000 1.902 323 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 323 A C 2.322 180.020 177.584 0.191 0.000 1.181 323 A CA 1.582 53.649 52.037 0.049 0.000 0.623 323 A CB -1.267 17.691 19.000 -0.070 0.000 0.818 323 A HN 0.681 nan 8.150 nan 0.000 0.443 324 Y N 0.845 121.316 120.300 0.286 0.000 2.114 324 Y HA -0.197 4.350 4.550 -0.005 0.000 0.284 324 Y C 2.308 178.204 175.900 -0.006 0.000 1.143 324 Y CA 2.211 60.394 58.100 0.139 0.000 1.135 324 Y CB -0.116 38.456 38.460 0.187 0.000 0.980 324 Y HN 0.312 nan 8.280 nan 0.000 0.499 325 E N -0.279 119.923 120.200 0.003 0.000 2.153 325 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 325 E C 2.096 178.582 176.600 -0.189 0.000 0.988 325 E CA 1.261 57.583 56.400 -0.130 0.000 0.811 325 E CB -0.788 28.911 29.700 -0.003 0.000 0.746 325 E HN 0.625 nan 8.360 nan 0.000 0.466 326 F N 1.100 120.866 119.950 -0.308 0.000 2.113 326 F HA -0.198 4.326 4.527 -0.005 0.000 0.297 326 F C 2.196 177.731 175.800 -0.442 0.000 1.103 326 F CA 0.969 58.779 58.000 -0.316 0.000 1.248 326 F CB -0.092 38.767 39.000 -0.237 0.000 0.999 326 F HN -0.209 nan 8.300 nan 0.000 0.475 327 V N 1.177 120.868 119.914 -0.372 0.000 2.295 327 V HA -0.334 3.783 4.120 -0.005 0.000 0.246 327 V C 2.505 178.400 176.094 -0.331 0.000 1.049 327 V CA 2.357 64.341 62.300 -0.528 0.000 1.024 327 V CB -0.841 30.719 31.823 -0.439 0.000 0.648 327 V HN 0.351 nan 8.190 nan 0.000 0.447 328 K N 0.527 120.640 120.400 -0.478 0.000 2.032 328 K HA -0.289 4.028 4.320 -0.005 0.000 0.209 328 K C 2.276 178.798 176.600 -0.130 0.000 1.048 328 K CA 2.202 58.278 56.287 -0.353 0.000 0.927 328 K CB -0.189 31.959 32.500 -0.586 0.000 0.712 328 K HN 0.378 nan 8.250 nan 0.000 0.441 329 K N 0.711 120.979 120.400 -0.220 0.000 2.103 329 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 329 K C 1.969 178.472 176.600 -0.162 0.000 1.048 329 K CA 1.379 57.570 56.287 -0.160 0.000 0.930 329 K CB 0.120 32.488 32.500 -0.220 0.000 0.716 329 K HN -0.005 nan 8.250 nan 0.000 0.444 330 K N -0.080 120.094 120.400 -0.377 0.000 2.063 330 K HA -0.144 4.173 4.320 -0.005 0.000 0.208 330 K C 2.063 178.660 176.600 -0.004 0.000 1.048 330 K CA 1.519 57.551 56.287 -0.424 0.000 0.928 330 K CB -0.382 31.446 32.500 -1.121 0.000 0.713 330 K HN 0.189 nan 8.250 nan 0.000 0.442 331 F N 1.794 121.791 119.950 0.078 0.000 2.146 331 F HA -0.112 4.412 4.527 -0.006 0.000 0.298 331 F C 2.437 178.475 175.800 0.398 0.000 1.096 331 F CA 1.204 59.419 58.000 0.357 0.000 1.275 331 F CB -0.235 38.896 39.000 0.218 0.000 1.008 331 F HN 0.133 nan 8.300 nan 0.000 0.480 332 E N 0.153 120.642 120.200 0.482 0.000 2.049 332 E HA -0.257 4.090 4.350 -0.005 0.000 0.198 332 E C 2.090 178.979 176.600 0.482 0.000 1.007 332 E CA 1.768 58.484 56.400 0.527 0.000 0.809 332 E CB -0.304 29.631 29.700 0.391 0.000 0.749 332 E HN 0.532 nan 8.360 nan 0.000 0.450 333 E N 0.486 120.881 120.200 0.325 0.000 2.077 333 E HA -0.200 4.146 4.350 -0.005 0.000 0.193 333 E C 2.194 178.929 176.600 0.225 0.000 0.989 333 E CA 0.616 57.173 56.400 0.261 0.000 0.800 333 E CB -0.105 29.686 29.700 0.151 0.000 0.746 333 E HN 0.097 nan 8.360 nan 0.000 0.452 334 L N 0.481 121.859 121.223 0.258 0.000 2.012 334 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 334 L C 2.285 179.139 176.870 -0.028 0.000 1.073 334 L CA 1.721 56.652 54.840 0.152 0.000 0.748 334 L CB -0.620 41.592 42.059 0.254 0.000 0.891 334 L HN 0.140 nan 8.230 nan 0.000 0.431 335 Y N -0.910 119.317 120.300 -0.123 0.000 2.097 335 Y HA -0.351 4.196 4.550 -0.005 0.000 0.282 335 Y C 2.277 177.834 175.900 -0.572 0.000 1.152 335 Y CA 2.262 60.007 58.100 -0.592 0.000 1.136 335 Y CB -0.648 37.169 38.460 -1.070 0.000 0.975 335 Y HN 0.283 nan 8.280 nan 0.000 0.498 336 Y N 0.278 120.532 120.300 -0.076 0.000 2.293 336 Y HA -0.239 4.308 4.550 -0.005 0.000 0.291 336 Y C 2.804 178.590 175.900 -0.190 0.000 1.137 336 Y CA 1.601 59.624 58.100 -0.129 0.000 1.202 336 Y CB -0.609 37.885 38.460 0.057 0.000 0.990 336 Y HN 0.261 nan 8.280 nan 0.000 0.537 337 Q N 0.427 120.212 119.800 -0.025 0.000 2.181 337 Q HA -0.192 4.145 4.340 -0.005 0.000 0.205 337 Q C 0.778 176.674 176.000 -0.174 0.000 0.980 337 Q CA 1.457 57.219 55.803 -0.067 0.000 0.862 337 Q CB 0.008 28.722 28.738 -0.039 0.000 0.905 337 Q HN 0.448 nan 8.270 nan 0.000 0.429 338 N N -0.307 118.198 118.700 -0.325 0.000 2.187 338 N HA 0.077 4.814 4.740 -0.005 0.000 0.212 338 N C -0.889 174.321 175.510 -0.500 0.000 1.152 338 N CA 0.195 53.011 53.050 -0.390 0.000 0.872 338 N CB 1.373 39.600 38.487 -0.433 0.000 1.025 338 N HN -0.041 nan 8.380 nan 0.000 0.514 339 T N 0.851 115.076 114.554 -0.548 0.000 2.788 339 T HA 0.539 4.886 4.350 -0.005 0.000 0.296 339 T C 0.256 174.791 174.700 -0.275 0.000 1.009 339 T CA -0.519 61.252 62.100 -0.549 0.000 0.949 339 T CB 1.823 70.141 68.868 -0.916 0.000 0.946 339 T HN 0.109 nan 8.240 nan 0.000 0.453 340 A N 5.023 127.720 122.820 -0.205 0.000 2.313 340 A HA 0.562 4.879 4.320 -0.005 0.000 0.261 340 A C -1.234 176.304 177.584 -0.075 0.000 1.090 340 A CA -1.419 50.545 52.037 -0.121 0.000 0.807 340 A CB -0.027 18.909 19.000 -0.108 0.000 1.055 340 A HN 0.478 nan 8.150 nan 0.000 0.492 341 P HA -0.145 nan 4.420 nan 0.000 0.218 341 P C 0.410 177.704 177.300 -0.009 0.000 1.148 341 P CA 1.628 64.718 63.100 -0.017 0.000 0.822 341 P CB -0.067 31.625 31.700 -0.013 0.000 0.784 342 D N -1.418 118.970 120.400 -0.019 0.000 2.352 342 D HA -0.079 4.558 4.640 -0.005 0.000 0.232 342 D C 1.292 177.590 176.300 -0.003 0.000 1.055 342 D CA 0.531 54.526 54.000 -0.009 0.000 0.891 342 D CB -0.415 40.376 40.800 -0.015 0.000 0.897 342 D HN 0.199 nan 8.370 nan 0.000 0.529 343 R N -0.914 119.581 120.500 -0.009 0.000 2.556 343 R HA 0.175 4.512 4.340 -0.005 0.000 0.276 343 R C 1.616 177.934 176.300 0.031 0.000 0.931 343 R CA -0.056 56.046 56.100 0.004 0.000 1.061 343 R CB 0.427 30.699 30.300 -0.047 0.000 1.432 343 R HN 0.034 nan 8.270 nan 0.000 0.547 344 V N 1.755 121.688 119.914 0.032 0.000 2.867 344 V HA -0.186 3.931 4.120 -0.005 0.000 0.260 344 V C 0.692 176.879 176.094 0.155 0.000 1.099 344 V CA 2.002 64.360 62.300 0.096 0.000 1.122 344 V CB -0.121 31.765 31.823 0.105 0.000 0.708 344 V HN 0.202 nan 8.190 nan 0.000 0.490 345 D N 0.165 120.634 120.400 0.114 0.000 2.347 345 D HA -0.032 4.605 4.640 -0.005 0.000 0.215 345 D C 1.296 177.676 176.300 0.134 0.000 0.976 345 D CA 0.316 54.385 54.000 0.115 0.000 0.884 345 D CB -0.175 40.672 40.800 0.077 0.000 0.915 345 D HN 0.664 nan 8.370 nan 0.000 0.526 346 R N 0.204 120.799 120.500 0.159 0.000 2.784 346 R HA 0.202 4.539 4.340 -0.005 0.000 0.266 346 R C -0.018 176.407 176.300 0.209 0.000 1.044 346 R CA -0.466 55.742 56.100 0.179 0.000 1.151 346 R CB 0.474 30.910 30.300 0.226 0.000 1.037 346 R HN -0.246 nan 8.270 nan 0.000 0.478 347 V N 2.507 122.525 119.914 0.173 0.000 2.715 347 V HA 0.124 4.241 4.120 -0.005 0.000 0.299 347 V C -0.326 175.910 176.094 0.237 0.000 1.054 347 V CA 0.367 62.762 62.300 0.158 0.000 1.077 347 V CB 0.226 32.105 31.823 0.094 0.000 0.972 347 V HN 0.626 nan 8.190 nan 0.000 0.484 348 F N 6.045 125.964 119.950 -0.052 0.000 2.585 348 F HA 0.644 5.168 4.527 -0.005 0.000 0.319 348 F C -0.632 175.064 175.800 -0.174 0.000 1.165 348 F CA -0.959 56.918 58.000 -0.205 0.000 0.949 348 F CB 1.291 39.847 39.000 -0.739 0.000 1.218 348 F HN 0.296 nan 8.300 nan 0.000 0.453 349 K N 7.184 127.243 120.400 -0.568 0.000 2.426 349 K HA 0.622 4.939 4.320 -0.005 0.000 0.251 349 K C -1.316 174.792 176.600 -0.821 0.000 0.941 349 K CA -0.654 55.212 56.287 -0.703 0.000 0.808 349 K CB 3.045 35.305 32.500 -0.401 0.000 1.265 349 K HN 0.683 nan 8.250 nan 0.000 0.432 350 I N 2.134 122.162 120.570 -0.903 0.000 2.509 350 I HA 0.405 4.572 4.170 -0.005 0.000 0.293 350 I C -1.163 174.503 176.117 -0.751 0.000 1.020 350 I CA -0.980 59.950 61.300 -0.615 0.000 1.088 350 I CB 1.293 39.032 38.000 -0.434 0.000 1.267 350 I HN 0.423 nan 8.210 nan 0.000 0.430 351 Y N 3.425 123.693 120.300 -0.053 0.000 2.442 351 Y HA 0.469 5.016 4.550 -0.005 0.000 0.344 351 Y C -0.146 175.654 175.900 -0.167 0.000 0.976 351 Y CA -1.032 56.986 58.100 -0.136 0.000 1.040 351 Y CB 1.673 40.001 38.460 -0.220 0.000 1.228 351 Y HN 0.491 nan 8.280 nan 0.000 0.451 352 R N 0.891 121.328 120.500 -0.106 0.000 2.265 352 R HA 0.676 5.013 4.340 -0.005 0.000 0.314 352 R C -0.793 175.352 176.300 -0.259 0.000 1.053 352 R CA -0.289 55.664 56.100 -0.246 0.000 0.931 352 R CB 0.795 30.657 30.300 -0.730 0.000 1.024 352 R HN 0.737 nan 8.270 nan 0.000 0.457 353 T N -0.375 114.078 114.554 -0.169 0.000 2.906 353 T HA 0.437 4.784 4.350 -0.005 0.000 0.295 353 T C -0.553 174.127 174.700 -0.033 0.000 1.061 353 T CA -0.848 61.142 62.100 -0.182 0.000 1.000 353 T CB 2.061 70.721 68.868 -0.345 0.000 1.103 353 T HN 0.468 nan 8.240 nan 0.000 0.486 354 T N 1.897 116.427 114.554 -0.040 0.000 2.892 354 T HA 0.597 4.943 4.350 -0.005 0.000 0.311 354 T C 1.330 175.997 174.700 -0.054 0.000 1.033 354 T CA -0.216 61.883 62.100 -0.001 0.000 0.991 354 T CB 1.012 69.900 68.868 0.033 0.000 0.981 354 T HN 0.906 nan 8.240 nan 0.000 0.457 355 A N 3.282 126.074 122.820 -0.045 0.000 2.019 355 A HA 0.028 4.345 4.320 -0.005 0.000 0.219 355 A C 1.978 179.508 177.584 -0.090 0.000 1.164 355 A CA 1.205 53.211 52.037 -0.051 0.000 0.644 355 A CB -0.562 18.434 19.000 -0.007 0.000 0.805 355 A HN 0.825 nan 8.150 nan 0.000 0.449 356 L N -0.359 120.786 121.223 -0.130 0.000 2.376 356 L HA -0.029 4.307 4.340 -0.005 0.000 0.219 356 L C 0.590 177.387 176.870 -0.121 0.000 1.133 356 L CA 0.339 55.073 54.840 -0.177 0.000 0.816 356 L CB -0.428 41.456 42.059 -0.293 0.000 0.933 356 L HN 0.265 nan 8.230 nan 0.000 0.449 357 D N 0.655 121.000 120.400 -0.091 0.000 2.365 357 D HA -0.003 4.634 4.640 -0.005 0.000 0.237 357 D C 0.969 177.220 176.300 -0.082 0.000 1.190 357 D CA 0.019 53.975 54.000 -0.072 0.000 0.867 357 D CB 1.485 42.253 40.800 -0.053 0.000 1.050 357 D HN 0.132 nan 8.370 nan 0.000 0.491 358 Q N 4.216 123.966 119.800 -0.082 0.000 2.050 358 Q HA -0.175 4.161 4.340 -0.005 0.000 0.202 358 Q C 1.285 177.228 176.000 -0.095 0.000 0.980 358 Q CA 1.152 56.897 55.803 -0.097 0.000 0.840 358 Q CB 0.291 28.969 28.738 -0.101 0.000 0.898 358 Q HN 0.290 nan 8.270 nan 0.000 0.424 359 K N 0.278 120.630 120.400 -0.080 0.000 2.057 359 K HA -0.167 4.150 4.320 -0.005 0.000 0.207 359 K C 2.144 178.700 176.600 -0.075 0.000 1.049 359 K CA 0.998 57.240 56.287 -0.074 0.000 0.931 359 K CB -0.414 32.051 32.500 -0.059 0.000 0.714 359 K HN 0.268 nan 8.250 nan 0.000 0.440 360 L N 1.165 122.341 121.223 -0.080 0.000 2.093 360 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 360 L C 2.111 178.907 176.870 -0.122 0.000 1.085 360 L CA 1.297 56.077 54.840 -0.099 0.000 0.755 360 L CB -0.340 41.658 42.059 -0.102 0.000 0.904 360 L HN -0.163 nan 8.230 nan 0.000 0.435 361 V N -0.155 119.693 119.914 -0.111 0.000 2.358 361 V HA -0.282 3.835 4.120 -0.005 0.000 0.246 361 V C 2.623 178.707 176.094 -0.018 0.000 1.047 361 V CA 1.944 64.187 62.300 -0.095 0.000 1.035 361 V CB -0.728 31.050 31.823 -0.076 0.000 0.658 361 V HN 0.505 nan 8.190 nan 0.000 0.452 362 K N 0.767 121.147 120.400 -0.035 0.000 2.001 362 K HA -0.290 4.027 4.320 -0.005 0.000 0.214 362 K C 2.332 178.959 176.600 0.044 0.000 1.050 362 K CA 2.297 58.582 56.287 -0.004 0.000 0.934 362 K CB -0.259 32.183 32.500 -0.097 0.000 0.718 362 K HN 0.431 nan 8.250 nan 0.000 0.443 363 K N -0.179 120.209 120.400 -0.019 0.000 2.097 363 K HA -0.124 4.193 4.320 -0.005 0.000 0.206 363 K C 1.779 178.346 176.600 -0.056 0.000 1.049 363 K CA 1.946 58.216 56.287 -0.027 0.000 0.933 363 K CB -0.126 32.345 32.500 -0.048 0.000 0.717 363 K HN 0.144 nan 8.250 nan 0.000 0.442 364 T N 0.667 115.150 114.554 -0.118 0.000 2.708 364 T HA -0.132 4.215 4.350 -0.005 0.000 0.266 364 T C 1.383 175.940 174.700 -0.239 0.000 1.037 364 T CA 1.385 63.319 62.100 -0.278 0.000 1.146 364 T CB -0.383 68.210 68.868 -0.458 0.000 0.865 364 T HN 0.258 nan 8.240 nan 0.000 0.435 365 F N 1.945 121.814 119.950 -0.135 0.000 2.269 365 F HA -0.004 4.520 4.527 -0.005 0.000 0.301 365 F C 2.159 177.967 175.800 0.013 0.000 1.082 365 F CA 1.024 59.003 58.000 -0.035 0.000 1.360 365 F CB -0.134 38.916 39.000 0.083 0.000 1.041 365 F HN 0.024 nan 8.300 nan 0.000 0.512 366 K N -0.032 120.418 120.400 0.084 0.000 2.057 366 K HA -0.137 4.180 4.320 -0.005 0.000 0.206 366 K C 2.065 178.626 176.600 -0.065 0.000 1.050 366 K CA 1.552 57.871 56.287 0.053 0.000 0.935 366 K CB -0.411 32.144 32.500 0.091 0.000 0.715 366 K HN 0.310 nan 8.250 nan 0.000 0.439 367 L N 0.690 121.859 121.223 -0.089 0.000 2.012 367 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 367 L C 2.411 179.223 176.870 -0.097 0.000 1.073 367 L CA 0.991 55.801 54.840 -0.051 0.000 0.748 367 L CB -0.605 41.475 42.059 0.035 0.000 0.891 367 L HN -0.022 nan 8.230 nan 0.000 0.431 368 V N 0.222 119.959 119.914 -0.294 0.000 2.287 368 V HA -0.345 3.772 4.120 -0.005 0.000 0.248 368 V C 2.231 178.123 176.094 -0.338 0.000 1.053 368 V CA 2.281 64.376 62.300 -0.341 0.000 1.027 368 V CB -0.511 30.954 31.823 -0.596 0.000 0.646 368 V HN 0.544 nan 8.190 nan 0.000 0.447 369 D N -0.158 119.979 120.400 -0.438 0.000 2.117 369 D HA -0.194 4.443 4.640 -0.005 0.000 0.197 369 D C 2.067 178.339 176.300 -0.047 0.000 0.987 369 D CA 1.638 55.510 54.000 -0.214 0.000 0.829 369 D CB -0.081 40.660 40.800 -0.099 0.000 0.961 369 D HN 0.592 nan 8.370 nan 0.000 0.460 370 E N -0.569 119.607 120.200 -0.040 0.000 2.058 370 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 370 E C 2.169 178.766 176.600 -0.004 0.000 0.997 370 E CA 1.651 58.048 56.400 -0.005 0.000 0.801 370 E CB -0.222 29.479 29.700 0.002 0.000 0.746 370 E HN 0.280 nan 8.360 nan 0.000 0.450 371 T N 1.814 116.363 114.554 -0.008 0.000 2.684 371 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 371 T C 1.988 176.691 174.700 0.004 0.000 1.036 371 T CA 1.068 63.172 62.100 0.007 0.000 1.148 371 T CB -0.296 68.591 68.868 0.031 0.000 0.863 371 T HN 0.080 nan 8.240 nan 0.000 0.436 372 L N 0.201 121.420 121.223 -0.006 0.000 2.017 372 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 372 L C 2.960 179.840 176.870 0.018 0.000 1.073 372 L CA 1.461 56.310 54.840 0.016 0.000 0.745 372 L CB -0.560 41.525 42.059 0.045 0.000 0.894 372 L HN 0.152 nan 8.230 nan 0.000 0.432 373 R N -0.152 120.359 120.500 0.017 0.000 2.080 373 R HA -0.202 4.135 4.340 -0.005 0.000 0.236 373 R C 2.490 178.783 176.300 -0.013 0.000 1.137 373 R CA 1.716 57.812 56.100 -0.007 0.000 0.943 373 R CB -0.377 29.921 30.300 -0.003 0.000 0.846 373 R HN 0.271 nan 8.270 nan 0.000 0.431 374 R N 0.608 121.105 120.500 -0.004 0.000 2.091 374 R HA -0.197 4.140 4.340 -0.005 0.000 0.238 374 R C 2.285 178.583 176.300 -0.002 0.000 1.136 374 R CA 1.736 57.834 56.100 -0.003 0.000 0.959 374 R CB -0.110 30.191 30.300 0.002 0.000 0.856 374 R HN -0.048 nan 8.270 nan 0.000 0.437 375 R N 1.188 121.690 120.500 0.003 0.000 2.066 375 R HA -0.100 4.237 4.340 -0.005 0.000 0.232 375 R C 1.998 178.297 176.300 -0.003 0.000 1.131 375 R CA 2.088 58.192 56.100 0.007 0.000 0.955 375 R CB -1.037 29.273 30.300 0.017 0.000 0.851 375 R HN 0.357 nan 8.270 nan 0.000 0.432 376 N N 0.085 118.776 118.700 -0.015 0.000 2.149 376 N HA -0.157 4.580 4.740 -0.005 0.000 0.188 376 N C 1.257 176.741 175.510 -0.042 0.000 1.019 376 N CA 1.306 54.336 53.050 -0.033 0.000 0.857 376 N CB 0.049 38.502 38.487 -0.057 0.000 0.997 376 N HN 0.202 nan 8.380 nan 0.000 0.426 377 L N 0.822 122.022 121.223 -0.038 0.000 2.217 377 L HA -0.030 4.307 4.340 -0.005 0.000 0.211 377 L C 2.249 179.106 176.870 -0.021 0.000 1.107 377 L CA 0.551 55.369 54.840 -0.036 0.000 0.783 377 L CB -0.854 41.186 42.059 -0.032 0.000 0.919 377 L HN 0.214 nan 8.230 nan 0.000 0.442 378 L N 0.510 121.726 121.223 -0.012 0.000 2.027 378 L HA -0.141 4.196 4.340 -0.005 0.000 0.206 378 L C 1.918 178.786 176.870 -0.002 0.000 1.074 378 L CA 1.489 56.328 54.840 -0.003 0.000 0.745 378 L CB -0.673 41.389 42.059 0.005 0.000 0.898 378 L HN 0.530 nan 8.230 nan 0.000 0.433 379 E N -0.471 119.727 120.200 -0.003 0.000 2.424 379 E HA 0.393 4.740 4.350 -0.005 0.000 0.237 379 E C 0.126 176.721 176.600 -0.008 0.000 1.381 379 E CA 0.231 56.630 56.400 -0.001 0.000 1.587 379 E CB -0.230 29.473 29.700 0.005 0.000 1.398 379 E HN 0.412 nan 8.360 nan 0.000 0.439 380 A N 0.000 122.813 122.820 -0.012 0.000 2.254 380 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 380 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 380 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 380 A HN 0.000 nan 8.150 nan 0.000 0.486