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 1poy_1_2 DATA FIRST_RESID 26 DATA SEQUENCE NNTLYFYNWT EYVPPGLLEQ FTKETGIKVI YSTYESNETM YAKLKTYKDG DATA SEQUENCE AYDLVVPSTY YVDKMRKEGM IQKIDKSKLT NFSNLDPDML NKPFDPNNDY DATA SEQUENCE SIPYIWGATA IGVNGDAVDP KSVTSWADLW KPEYKGSLLL TDDAREVFQM DATA SEQUENCE ALRKLGYSGN TTDPKEIEAA YNELKKLMPN VAAFNSDNPA NPYMEGEVNL DATA SEQUENCE GMIWNGSAFV ARQAGTPIDV VWPKEGGIFW MDSLAIPANA KNKEGALKLI DATA SEQUENCE NFLLRPDVAK QVAETIGYPT PNLAARKLLS PEVANDKTLY PDAETIKNGE DATA SEQUENCE WQNDVGAASS IYEEYYQKLK AGR 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.510 175.510 -0.000 0.000 1.280 26 N CA 0.000 53.056 53.050 0.010 0.000 0.885 26 N CB 0.000 38.494 38.487 0.012 0.000 1.341 27 N N 0.368 119.071 118.700 0.005 0.000 2.804 27 N HA 0.082 4.829 4.740 0.010 0.000 0.233 27 N C 0.268 175.772 175.510 -0.010 0.000 1.020 27 N CA 1.389 54.438 53.050 -0.002 0.000 1.164 27 N CB 0.124 38.614 38.487 0.006 0.000 1.571 27 N HN 0.367 nan 8.380 nan 0.000 0.551 28 T N -0.662 113.881 114.554 -0.018 0.000 2.927 28 T HA 0.722 5.078 4.350 0.010 0.000 0.286 28 T C -0.612 174.016 174.700 -0.119 0.000 1.040 28 T CA -0.757 61.288 62.100 -0.092 0.000 1.010 28 T CB 2.172 70.959 68.868 -0.135 0.000 1.177 28 T HN 0.252 nan 8.240 nan 0.000 0.546 29 L N 0.103 121.161 121.223 -0.275 0.000 2.466 29 L HA 0.619 4.965 4.340 0.010 0.000 0.258 29 L C -2.187 174.421 176.870 -0.437 0.000 0.973 29 L CA -0.825 53.905 54.840 -0.183 0.000 0.826 29 L CB 2.003 44.036 42.059 -0.042 0.000 1.372 29 L HN 0.765 nan 8.230 nan 0.000 0.409 30 Y N 4.048 124.444 120.300 0.160 0.000 2.388 30 Y HA 0.498 5.054 4.550 0.011 0.000 0.328 30 Y C -0.962 175.122 175.900 0.306 0.000 0.963 30 Y CA -0.348 57.875 58.100 0.205 0.000 1.240 30 Y CB 1.442 40.015 38.460 0.189 0.000 1.118 30 Y HN 0.400 nan 8.280 nan 0.000 0.484 31 F N 4.970 125.049 119.950 0.215 0.000 2.361 31 F HA 0.406 4.939 4.527 0.009 0.000 0.364 31 F C -1.428 174.555 175.800 0.305 0.000 1.117 31 F CA -1.685 56.467 58.000 0.254 0.000 1.071 31 F CB 0.333 39.484 39.000 0.252 0.000 1.188 31 F HN 0.310 nan 8.300 nan 0.000 0.464 32 Y N 6.923 127.124 120.300 -0.166 0.000 2.328 32 Y HA 0.422 4.978 4.550 0.010 0.000 0.337 32 Y C -0.392 175.229 175.900 -0.465 0.000 1.008 32 Y CA -1.260 56.714 58.100 -0.210 0.000 1.129 32 Y CB 0.861 39.334 38.460 0.022 0.000 1.185 32 Y HN 0.762 nan 8.280 nan 0.000 0.476 33 N N 2.940 121.271 118.700 -0.614 0.000 2.825 33 N HA 0.249 4.996 4.740 0.010 0.000 0.253 33 N C -1.379 173.436 175.510 -1.159 0.000 1.426 33 N CA -0.648 51.929 53.050 -0.787 0.000 0.851 33 N CB 1.145 39.287 38.487 -0.576 0.000 1.470 33 N HN 0.375 nan 8.380 nan 0.000 0.517 34 W N 0.406 121.072 121.300 -1.056 0.000 1.992 34 W HA 0.164 4.830 4.660 0.010 0.000 0.360 34 W C 2.146 178.342 176.519 -0.538 0.000 1.369 34 W CA -0.081 56.670 57.345 -0.990 0.000 1.403 34 W CB -0.508 28.378 29.460 -0.957 0.000 1.215 34 W HN 0.600 nan 8.180 nan 0.000 0.643 35 T N -1.796 112.670 114.554 -0.146 0.000 2.665 35 T HA -0.265 4.091 4.350 0.010 0.000 0.268 35 T C 0.694 175.430 174.700 0.060 0.000 1.035 35 T CA 1.902 63.986 62.100 -0.026 0.000 1.151 35 T CB -0.346 68.541 68.868 0.032 0.000 0.862 35 T HN 0.574 nan 8.240 nan 0.000 0.438 36 E N -0.460 119.740 120.200 0.000 0.000 2.558 36 E HA 0.243 4.599 4.350 0.010 0.000 0.205 36 E C 0.664 177.441 176.600 0.296 0.000 1.006 36 E CA -0.413 56.084 56.400 0.161 0.000 0.961 36 E CB 0.127 29.965 29.700 0.231 0.000 1.044 36 E HN 0.379 nan 8.360 nan 0.000 0.465 37 Y N 1.123 121.515 120.300 0.154 0.000 2.206 37 Y HA -0.019 4.536 4.550 0.009 0.000 0.292 37 Y C 1.456 177.482 175.900 0.209 0.000 1.123 37 Y CA 0.086 58.275 58.100 0.148 0.000 1.142 37 Y CB 0.009 38.592 38.460 0.204 0.000 1.006 37 Y HN -0.007 nan 8.280 nan 0.000 0.518 38 V N 0.515 120.680 119.914 0.418 0.000 2.328 38 V HA 0.555 4.682 4.120 0.010 0.000 0.278 38 V C -2.730 173.454 176.094 0.151 0.000 1.021 38 V CA -2.218 60.227 62.300 0.241 0.000 0.838 38 V CB 1.192 33.084 31.823 0.115 0.000 0.999 38 V HN -0.104 nan 8.190 nan 0.000 0.447 39 P HA 0.500 nan 4.420 nan 0.000 0.277 39 P C -2.685 174.664 177.300 0.083 0.000 1.271 39 P CA -1.338 61.835 63.100 0.121 0.000 0.795 39 P CB -0.143 31.630 31.700 0.121 0.000 1.101 40 P HA 0.140 nan 4.420 nan 0.000 0.270 40 P C 0.869 178.210 177.300 0.068 0.000 1.223 40 P CA 0.796 63.937 63.100 0.068 0.000 0.785 40 P CB 0.131 31.874 31.700 0.073 0.000 0.923 41 G N 0.157 108.994 108.800 0.061 0.000 2.320 41 G HA2 -0.333 3.633 3.960 0.010 0.000 0.242 41 G HA3 -0.333 3.633 3.960 0.010 0.000 0.242 41 G C 0.779 175.736 174.900 0.095 0.000 1.033 41 G CA 0.426 45.569 45.100 0.072 0.000 0.620 41 G HN 0.549 nan 8.290 nan 0.000 0.517 42 L N 0.569 121.853 121.223 0.103 0.000 1.961 42 L HA 0.179 4.525 4.340 0.010 0.000 0.210 42 L C 2.732 179.680 176.870 0.129 0.000 1.072 42 L CA 2.622 57.565 54.840 0.171 0.000 0.749 42 L CB -0.644 41.511 42.059 0.160 0.000 0.889 42 L HN 0.267 nan 8.230 nan 0.000 0.432 43 L N -0.411 120.822 121.223 0.016 0.000 2.131 43 L HA -0.182 4.164 4.340 0.010 0.000 0.210 43 L C 2.521 179.406 176.870 0.025 0.000 1.092 43 L CA 1.442 56.258 54.840 -0.041 0.000 0.759 43 L CB -1.224 40.786 42.059 -0.082 0.000 0.903 43 L HN 0.408 nan 8.230 nan 0.000 0.435 44 E N -1.032 119.188 120.200 0.034 0.000 2.077 44 E HA -0.246 4.110 4.350 0.010 0.000 0.193 44 E C 2.161 178.773 176.600 0.020 0.000 0.989 44 E CA 1.036 57.455 56.400 0.031 0.000 0.800 44 E CB 0.032 29.755 29.700 0.038 0.000 0.746 44 E HN 0.484 nan 8.360 nan 0.000 0.452 45 Q N -0.135 119.700 119.800 0.059 0.000 1.956 45 Q HA -0.257 4.090 4.340 0.010 0.000 0.208 45 Q C 2.008 177.976 176.000 -0.052 0.000 0.998 45 Q CA 2.119 57.979 55.803 0.095 0.000 0.855 45 Q CB -0.370 28.545 28.738 0.295 0.000 0.928 45 Q HN 0.319 nan 8.270 nan 0.000 0.418 46 F N 0.929 120.568 119.950 -0.518 0.000 2.082 46 F HA -0.348 4.184 4.527 0.009 0.000 0.298 46 F C 2.168 177.739 175.800 -0.382 0.000 1.091 46 F CA 2.325 59.804 58.000 -0.869 0.000 1.230 46 F CB -0.762 37.598 39.000 -1.066 0.000 0.983 46 F HN 0.111 nan 8.300 nan 0.000 0.485 47 T N -0.169 114.247 114.554 -0.229 0.000 2.833 47 T HA -0.177 4.180 4.350 0.010 0.000 0.269 47 T C 1.796 176.361 174.700 -0.226 0.000 1.054 47 T CA 1.506 63.463 62.100 -0.237 0.000 1.135 47 T CB -0.198 68.639 68.868 -0.050 0.000 0.869 47 T HN 0.074 nan 8.240 nan 0.000 0.466 48 K N 1.371 121.678 120.400 -0.156 0.000 1.984 48 K HA -0.005 4.321 4.320 0.010 0.000 0.209 48 K C 2.325 178.840 176.600 -0.142 0.000 1.046 48 K CA 1.332 57.555 56.287 -0.106 0.000 0.934 48 K CB -0.292 32.181 32.500 -0.044 0.000 0.717 48 K HN 0.424 nan 8.250 nan 0.000 0.438 49 E N -0.714 119.385 120.200 -0.168 0.000 2.023 49 E HA -0.198 4.158 4.350 0.010 0.000 0.196 49 E C 1.928 178.386 176.600 -0.236 0.000 1.003 49 E CA 2.099 58.405 56.400 -0.158 0.000 0.809 49 E CB -0.214 29.424 29.700 -0.104 0.000 0.755 49 E HN 0.561 nan 8.360 nan 0.000 0.449 50 T N -3.476 110.813 114.554 -0.442 0.000 2.939 50 T HA 0.185 4.542 4.350 0.010 0.000 0.254 50 T C 1.683 176.200 174.700 -0.305 0.000 1.041 50 T CA 0.671 62.511 62.100 -0.433 0.000 1.142 50 T CB 0.283 68.693 68.868 -0.763 0.000 0.874 50 T HN 0.365 nan 8.240 nan 0.000 0.452 51 G N 1.326 109.937 108.800 -0.316 0.000 2.141 51 G HA2 -0.157 3.809 3.960 0.010 0.000 0.231 51 G HA3 -0.157 3.809 3.960 0.010 0.000 0.231 51 G C -0.021 174.784 174.900 -0.159 0.000 0.984 51 G CA -0.072 44.918 45.100 -0.184 0.000 0.660 51 G HN 0.641 nan 8.290 nan 0.000 0.525 52 I N 1.031 121.461 120.570 -0.233 0.000 2.304 52 I HA 0.330 4.507 4.170 0.010 0.000 0.291 52 I C 0.470 176.603 176.117 0.027 0.000 1.018 52 I CA -0.670 60.583 61.300 -0.077 0.000 1.260 52 I CB 1.463 39.468 38.000 0.008 0.000 1.390 52 I HN 0.089 nan 8.210 nan 0.000 0.475 53 K N 6.935 127.348 120.400 0.022 0.000 2.262 53 K HA 0.370 4.696 4.320 0.010 0.000 0.282 53 K C -0.918 175.687 176.600 0.007 0.000 1.066 53 K CA -0.438 55.866 56.287 0.029 0.000 0.901 53 K CB 1.356 33.854 32.500 -0.004 0.000 1.089 53 K HN 0.410 nan 8.250 nan 0.000 0.476 54 V N 6.916 126.850 119.914 0.033 0.000 2.432 54 V HA 0.372 4.498 4.120 0.010 0.000 0.275 54 V C -0.521 175.563 176.094 -0.015 0.000 1.043 54 V CA -0.815 61.462 62.300 -0.039 0.000 0.925 54 V CB 0.696 32.488 31.823 -0.052 0.000 0.985 54 V HN 0.670 nan 8.190 nan 0.000 0.466 55 I N 7.910 128.403 120.570 -0.127 0.000 2.312 55 I HA 0.254 4.430 4.170 0.010 0.000 0.291 55 I C -0.262 175.978 176.117 0.206 0.000 1.031 55 I CA -0.361 60.944 61.300 0.009 0.000 1.293 55 I CB 0.166 38.142 38.000 -0.040 0.000 1.403 55 I HN 0.672 nan 8.210 nan 0.000 0.484 56 Y N 5.181 125.548 120.300 0.112 0.000 2.308 56 Y HA 0.442 5.000 4.550 0.012 0.000 0.329 56 Y C 0.297 176.283 175.900 0.143 0.000 1.111 56 Y CA -0.062 58.132 58.100 0.158 0.000 1.179 56 Y CB 1.348 39.907 38.460 0.165 0.000 1.201 56 Y HN 0.609 nan 8.280 nan 0.000 0.483 57 S N 2.945 118.455 115.700 -0.316 0.000 2.536 57 S HA 0.657 5.133 4.470 0.010 0.000 0.287 57 S C -0.680 173.720 174.600 -0.333 0.000 1.101 57 S CA -0.529 57.547 58.200 -0.206 0.000 0.950 57 S CB 1.085 64.231 63.200 -0.090 0.000 1.056 57 S HN 0.836 nan 8.310 nan 0.000 0.481 58 T N 0.741 115.190 114.554 -0.175 0.000 2.927 58 T HA 0.887 5.243 4.350 0.010 0.000 0.286 58 T C -1.134 173.512 174.700 -0.089 0.000 1.040 58 T CA -0.628 61.308 62.100 -0.274 0.000 1.010 58 T CB 1.265 69.972 68.868 -0.268 0.000 1.177 58 T HN 0.727 nan 8.240 nan 0.000 0.546 59 Y N -2.110 117.959 120.300 -0.385 0.000 2.670 59 Y HA 0.705 5.262 4.550 0.012 0.000 0.334 59 Y C -0.091 175.614 175.900 -0.326 0.000 1.185 59 Y CA -1.202 56.632 58.100 -0.443 0.000 1.053 59 Y CB 1.137 39.100 38.460 -0.827 0.000 1.298 59 Y HN 0.662 nan 8.280 nan 0.000 0.459 60 E N 0.356 120.529 120.200 -0.044 0.000 2.601 60 E HA 0.281 4.637 4.350 0.010 0.000 0.219 60 E C -0.589 176.086 176.600 0.124 0.000 0.964 60 E CA 0.046 56.503 56.400 0.095 0.000 1.050 60 E CB 1.256 31.028 29.700 0.119 0.000 1.068 60 E HN 0.466 nan 8.360 nan 0.000 0.496 61 S N -0.333 115.281 115.700 -0.144 0.000 2.535 61 S HA 0.211 4.687 4.470 0.010 0.000 0.272 61 S C 0.009 174.290 174.600 -0.531 0.000 1.149 61 S CA -0.715 57.372 58.200 -0.189 0.000 0.888 61 S CB 1.174 64.334 63.200 -0.067 0.000 1.110 61 S HN -0.044 nan 8.310 nan 0.000 0.463 62 N N 2.293 120.688 118.700 -0.508 0.000 2.039 62 N HA -0.121 4.625 4.740 0.010 0.000 0.193 62 N C 1.193 176.312 175.510 -0.652 0.000 1.044 62 N CA 2.101 54.707 53.050 -0.741 0.000 0.847 62 N CB -0.484 37.418 38.487 -0.975 0.000 1.030 62 N HN 0.732 nan 8.380 nan 0.000 0.422 63 E N 0.005 119.941 120.200 -0.441 0.000 2.108 63 E HA -0.166 4.191 4.350 0.010 0.000 0.203 63 E C 1.983 178.509 176.600 -0.123 0.000 1.022 63 E CA 1.883 58.189 56.400 -0.157 0.000 0.823 63 E CB -0.573 29.108 29.700 -0.032 0.000 0.744 63 E HN 0.367 nan 8.360 nan 0.000 0.456 64 T N 0.693 115.126 114.554 -0.201 0.000 2.746 64 T HA -0.144 4.212 4.350 0.010 0.000 0.267 64 T C 1.685 176.196 174.700 -0.314 0.000 1.039 64 T CA 1.336 63.318 62.100 -0.197 0.000 1.142 64 T CB -0.154 68.603 68.868 -0.184 0.000 0.866 64 T HN 0.159 nan 8.240 nan 0.000 0.444 65 M N 0.016 119.251 119.600 -0.608 0.000 2.099 65 M HA -0.094 4.392 4.480 0.010 0.000 0.262 65 M C 2.168 178.228 176.300 -0.399 0.000 1.067 65 M CA 1.662 56.434 55.300 -0.880 0.000 1.124 65 M CB -0.635 30.955 32.600 -1.684 0.000 1.353 65 M HN 0.270 nan 8.290 nan 0.000 0.410 66 Y N 1.199 121.266 120.300 -0.389 0.000 2.030 66 Y HA -0.284 4.272 4.550 0.010 0.000 0.274 66 Y C 2.516 178.353 175.900 -0.105 0.000 1.153 66 Y CA 2.810 60.810 58.100 -0.167 0.000 1.115 66 Y CB -0.955 37.497 38.460 -0.013 0.000 0.969 66 Y HN 0.377 nan 8.280 nan 0.000 0.488 67 A N -0.182 122.606 122.820 -0.053 0.000 1.908 67 A HA -0.289 4.037 4.320 0.010 0.000 0.218 67 A C 2.235 179.739 177.584 -0.132 0.000 1.181 67 A CA 2.211 54.194 52.037 -0.090 0.000 0.627 67 A CB -0.833 18.162 19.000 -0.007 0.000 0.818 67 A HN 0.498 nan 8.150 nan 0.000 0.445 68 K N -1.041 119.291 120.400 -0.114 0.000 2.280 68 K HA -0.001 4.326 4.320 0.010 0.000 0.202 68 K C 1.444 177.964 176.600 -0.133 0.000 1.047 68 K CA 0.886 57.127 56.287 -0.076 0.000 0.942 68 K CB -0.251 32.245 32.500 -0.006 0.000 0.739 68 K HN 0.340 nan 8.250 nan 0.000 0.457 69 L N 0.439 121.541 121.223 -0.201 0.000 2.554 69 L HA 0.049 4.395 4.340 0.010 0.000 0.226 69 L C 1.272 177.974 176.870 -0.281 0.000 1.137 69 L CA 1.127 55.817 54.840 -0.250 0.000 0.863 69 L CB 0.141 42.052 42.059 -0.246 0.000 0.985 69 L HN 0.038 nan 8.230 nan 0.000 0.451 70 K N -1.906 118.327 120.400 -0.278 0.000 2.352 70 K HA 0.133 4.460 4.320 0.010 0.000 0.194 70 K C 1.327 177.817 176.600 -0.183 0.000 1.038 70 K CA 1.141 57.281 56.287 -0.246 0.000 1.023 70 K CB 0.442 32.786 32.500 -0.261 0.000 0.840 70 K HN 0.355 nan 8.250 nan 0.000 0.519 71 T N -3.234 111.226 114.554 -0.157 0.000 3.087 71 T HA 0.171 4.527 4.350 0.010 0.000 0.283 71 T C -0.369 174.230 174.700 -0.169 0.000 0.956 71 T CA -0.400 61.618 62.100 -0.136 0.000 0.894 71 T CB 0.043 68.879 68.868 -0.053 0.000 1.160 71 T HN -0.075 nan 8.240 nan 0.000 0.532 72 Y N 1.284 121.454 120.300 -0.216 0.000 2.457 72 Y HA 0.538 5.095 4.550 0.011 0.000 0.343 72 Y C 0.904 176.601 175.900 -0.337 0.000 0.994 72 Y CA -1.737 56.229 58.100 -0.223 0.000 1.031 72 Y CB 2.552 40.909 38.460 -0.173 0.000 1.246 72 Y HN -0.003 nan 8.280 nan 0.000 0.449 73 K N 0.820 121.212 120.400 -0.014 0.000 1.991 73 K HA -0.079 4.247 4.320 0.010 0.000 0.207 73 K C 0.161 176.825 176.600 0.107 0.000 1.045 73 K CA 2.431 58.773 56.287 0.093 0.000 0.937 73 K CB -0.140 32.497 32.500 0.228 0.000 0.720 73 K HN 0.677 nan 8.250 nan 0.000 0.438 74 D N 0.448 120.978 120.400 0.216 0.000 2.355 74 D HA 0.067 4.713 4.640 0.010 0.000 0.253 74 D C 0.980 177.166 176.300 -0.190 0.000 1.187 74 D CA 0.625 54.615 54.000 -0.016 0.000 0.900 74 D CB 0.437 41.210 40.800 -0.045 0.000 0.915 74 D HN 0.513 nan 8.370 nan 0.000 0.516 75 G N 0.181 108.803 108.800 -0.296 0.000 2.682 75 G HA2 0.532 4.498 3.960 0.010 0.000 0.221 75 G HA3 0.532 4.498 3.960 0.010 0.000 0.221 75 G C 0.163 174.495 174.900 -0.946 0.000 1.386 75 G CA 0.388 45.091 45.100 -0.661 0.000 0.909 75 G HN 0.410 nan 8.290 nan 0.000 0.558 76 A N -2.811 119.563 122.820 -0.742 0.000 2.581 76 A HA 0.628 4.955 4.320 0.010 0.000 0.294 76 A C -0.838 176.670 177.584 -0.126 0.000 1.035 76 A CA -0.452 51.400 52.037 -0.310 0.000 0.684 76 A CB 0.038 18.876 19.000 -0.270 0.000 1.282 76 A HN 0.297 nan 8.150 nan 0.000 0.417 77 Y N -0.346 119.984 120.300 0.050 0.000 2.736 77 Y HA 0.130 4.686 4.550 0.010 0.000 0.272 77 Y C 1.699 177.686 175.900 0.146 0.000 1.118 77 Y CA 1.007 59.147 58.100 0.066 0.000 1.248 77 Y CB 0.600 39.068 38.460 0.014 0.000 1.437 77 Y HN 0.711 nan 8.280 nan 0.000 0.481 78 D N 0.063 120.705 120.400 0.404 0.000 2.137 78 D HA 0.015 4.661 4.640 0.010 0.000 0.202 78 D C -0.192 176.261 176.300 0.255 0.000 0.970 78 D CA 1.228 55.400 54.000 0.287 0.000 0.837 78 D CB 0.444 41.388 40.800 0.239 0.000 0.981 78 D HN 0.016 nan 8.370 nan 0.000 0.475 79 L N 0.845 122.270 121.223 0.337 0.000 2.438 79 L HA 0.345 4.692 4.340 0.010 0.000 0.270 79 L C -0.924 176.223 176.870 0.461 0.000 0.972 79 L CA -0.608 54.462 54.840 0.383 0.000 0.831 79 L CB 2.211 44.492 42.059 0.369 0.000 1.273 79 L HN -0.336 nan 8.230 nan 0.000 0.405 80 V N 4.297 124.407 119.914 0.326 0.000 3.126 80 V HA 0.635 4.761 4.120 0.010 0.000 0.314 80 V C -0.903 175.333 176.094 0.236 0.000 1.138 80 V CA -0.738 61.708 62.300 0.243 0.000 1.034 80 V CB 2.611 34.535 31.823 0.168 0.000 1.075 80 V HN 0.349 nan 8.190 nan 0.000 0.442 81 V N 3.779 123.841 119.914 0.247 0.000 2.383 81 V HA 0.310 4.436 4.120 0.010 0.000 0.264 81 V C -2.409 173.936 176.094 0.419 0.000 1.001 81 V CA -1.245 61.271 62.300 0.360 0.000 0.828 81 V CB 1.261 33.376 31.823 0.487 0.000 1.069 81 V HN 0.718 nan 8.190 nan 0.000 0.451 82 P HA 0.220 nan 4.420 nan 0.000 0.274 82 P C 0.076 177.506 177.300 0.217 0.000 1.231 82 P CA 0.129 63.328 63.100 0.164 0.000 0.790 82 P CB 1.413 33.200 31.700 0.146 0.000 0.951 83 S N 0.250 115.997 115.700 0.078 0.000 2.617 83 S HA 0.111 4.587 4.470 0.010 0.000 0.269 83 S C 1.766 176.246 174.600 -0.200 0.000 1.292 83 S CA -0.180 57.993 58.200 -0.045 0.000 1.010 83 S CB 0.134 63.122 63.200 -0.353 0.000 0.944 83 S HN 0.471 nan 8.310 nan 0.000 0.536 84 T N 1.436 115.908 114.554 -0.137 0.000 2.685 84 T HA -0.193 4.163 4.350 0.010 0.000 0.268 84 T C 1.272 175.666 174.700 -0.510 0.000 1.034 84 T CA 2.060 63.925 62.100 -0.391 0.000 1.149 84 T CB -0.555 68.120 68.868 -0.322 0.000 0.860 84 T HN 0.775 nan 8.240 nan 0.000 0.449 85 Y N -1.981 118.238 120.300 -0.136 0.000 2.553 85 Y HA 0.299 4.855 4.550 0.010 0.000 0.303 85 Y C 1.282 177.175 175.900 -0.012 0.000 1.194 85 Y CA -0.431 57.622 58.100 -0.079 0.000 1.305 85 Y CB -0.714 37.758 38.460 0.019 0.000 1.045 85 Y HN 0.217 nan 8.280 nan 0.000 0.514 86 Y N -1.221 118.856 120.300 -0.372 0.000 2.500 86 Y HA 0.246 4.802 4.550 0.011 0.000 0.246 86 Y C 1.820 177.646 175.900 -0.122 0.000 1.146 86 Y CA -0.487 57.458 58.100 -0.258 0.000 1.230 86 Y CB 0.553 38.811 38.460 -0.336 0.000 1.214 86 Y HN 0.075 nan 8.280 nan 0.000 0.526 87 V N -0.080 119.848 119.914 0.023 0.000 2.283 87 V HA -0.260 3.866 4.120 0.010 0.000 0.243 87 V C 2.227 178.380 176.094 0.098 0.000 1.039 87 V CA 2.373 64.745 62.300 0.120 0.000 1.016 87 V CB -0.302 31.663 31.823 0.237 0.000 0.650 87 V HN 0.412 nan 8.190 nan 0.000 0.449 88 D N -0.094 120.361 120.400 0.092 0.000 2.144 88 D HA -0.204 4.442 4.640 0.010 0.000 0.200 88 D C 2.223 178.503 176.300 -0.034 0.000 0.978 88 D CA 1.125 55.148 54.000 0.039 0.000 0.833 88 D CB 0.041 40.885 40.800 0.073 0.000 0.961 88 D HN 0.275 nan 8.370 nan 0.000 0.470 89 K N 0.815 121.165 120.400 -0.084 0.000 1.978 89 K HA -0.163 4.163 4.320 0.010 0.000 0.214 89 K C 2.358 178.935 176.600 -0.039 0.000 1.049 89 K CA 1.567 57.766 56.287 -0.146 0.000 0.939 89 K CB -0.390 31.875 32.500 -0.393 0.000 0.721 89 K HN 0.292 nan 8.250 nan 0.000 0.441 90 M N -0.401 119.225 119.600 0.042 0.000 2.632 90 M HA -0.035 4.451 4.480 0.010 0.000 0.256 90 M C 2.009 178.350 176.300 0.067 0.000 1.080 90 M CA 1.192 56.601 55.300 0.181 0.000 1.084 90 M CB -0.241 32.568 32.600 0.349 0.000 1.439 90 M HN 0.040 nan 8.290 nan 0.000 0.509 91 R N 2.429 122.912 120.500 -0.029 0.000 2.064 91 R HA -0.043 4.303 4.340 0.010 0.000 0.221 91 R C 2.261 178.473 176.300 -0.146 0.000 1.136 91 R CA 1.461 57.453 56.100 -0.180 0.000 0.980 91 R CB -0.066 29.996 30.300 -0.396 0.000 0.876 91 R HN 0.555 nan 8.270 nan 0.000 0.437 92 K N -0.112 120.226 120.400 -0.104 0.000 2.209 92 K HA -0.137 4.189 4.320 0.010 0.000 0.204 92 K C 1.462 178.047 176.600 -0.026 0.000 1.048 92 K CA 1.720 57.968 56.287 -0.065 0.000 0.940 92 K CB -0.022 32.449 32.500 -0.048 0.000 0.729 92 K HN 0.083 nan 8.250 nan 0.000 0.451 93 E N 0.502 120.703 120.200 0.001 0.000 2.482 93 E HA 0.049 4.405 4.350 0.010 0.000 0.196 93 E C 0.587 177.202 176.600 0.024 0.000 1.047 93 E CA 0.757 57.179 56.400 0.037 0.000 0.869 93 E CB 0.052 29.823 29.700 0.117 0.000 0.836 93 E HN 0.559 nan 8.360 nan 0.000 0.520 94 G N 0.708 109.513 108.800 0.007 0.000 2.221 94 G HA2 -0.341 3.626 3.960 0.010 0.000 0.265 94 G HA3 -0.341 3.626 3.960 0.010 0.000 0.265 94 G C 0.682 175.601 174.900 0.032 0.000 1.041 94 G CA 0.717 45.827 45.100 0.016 0.000 0.807 94 G HN 0.323 nan 8.290 nan 0.000 0.502 95 M N -0.517 119.109 119.600 0.042 0.000 2.509 95 M HA 0.338 4.825 4.480 0.010 0.000 0.250 95 M C 1.173 177.519 176.300 0.077 0.000 1.132 95 M CA 0.918 56.241 55.300 0.038 0.000 1.080 95 M CB 0.203 32.825 32.600 0.037 0.000 1.408 95 M HN 0.536 nan 8.290 nan 0.000 0.484 96 I N -1.624 119.015 120.570 0.114 0.000 2.686 96 I HA 0.403 4.579 4.170 0.010 0.000 0.295 96 I C -0.938 175.345 176.117 0.276 0.000 1.114 96 I CA -1.141 60.269 61.300 0.183 0.000 1.038 96 I CB 1.754 39.884 38.000 0.216 0.000 1.238 96 I HN 0.053 nan 8.210 nan 0.000 0.420 97 Q N 3.243 123.204 119.800 0.268 0.000 2.180 97 Q HA 0.560 4.907 4.340 0.010 0.000 0.241 97 Q C -0.937 175.161 176.000 0.164 0.000 0.970 97 Q CA -1.103 54.856 55.803 0.260 0.000 0.919 97 Q CB 1.462 30.278 28.738 0.130 0.000 1.222 97 Q HN 0.470 nan 8.270 nan 0.000 0.482 98 K N 0.579 120.908 120.400 -0.119 0.000 2.336 98 K HA 0.256 4.583 4.320 0.010 0.000 0.262 98 K C -0.529 175.924 176.600 -0.245 0.000 0.992 98 K CA 0.221 56.156 56.287 -0.588 0.000 0.927 98 K CB 0.421 32.646 32.500 -0.459 0.000 0.956 98 K HN 0.434 nan 8.250 nan 0.000 0.495 99 I N 0.921 121.341 120.570 -0.251 0.000 2.460 99 I HA 0.086 4.262 4.170 0.010 0.000 0.298 99 I C -0.386 175.648 176.117 -0.138 0.000 0.989 99 I CA -0.747 60.481 61.300 -0.121 0.000 1.173 99 I CB 1.828 39.786 38.000 -0.071 0.000 1.338 99 I HN 0.539 nan 8.210 nan 0.000 0.456 100 D N 5.762 126.106 120.400 -0.093 0.000 2.483 100 D HA 0.096 4.743 4.640 0.010 0.000 0.220 100 D C 1.094 177.322 176.300 -0.121 0.000 1.173 100 D CA -0.085 53.857 54.000 -0.098 0.000 0.964 100 D CB 0.594 41.359 40.800 -0.058 0.000 1.046 100 D HN 0.302 nan 8.370 nan 0.000 0.517 101 K N 1.056 121.337 120.400 -0.198 0.000 2.127 101 K HA -0.203 4.123 4.320 0.010 0.000 0.208 101 K C 1.946 178.422 176.600 -0.207 0.000 1.047 101 K CA 1.425 57.528 56.287 -0.307 0.000 0.927 101 K CB -0.404 31.794 32.500 -0.503 0.000 0.716 101 K HN 0.469 nan 8.250 nan 0.000 0.450 102 S N 1.481 117.097 115.700 -0.140 0.000 2.402 102 S HA -0.129 4.348 4.470 0.010 0.000 0.233 102 S C 1.773 176.347 174.600 -0.045 0.000 1.030 102 S CA 0.989 59.140 58.200 -0.082 0.000 1.003 102 S CB -0.115 63.048 63.200 -0.062 0.000 0.813 102 S HN 0.173 nan 8.310 nan 0.000 0.477 103 K N 0.451 120.827 120.400 -0.040 0.000 2.288 103 K HA 0.171 4.497 4.320 0.010 0.000 0.201 103 K C 0.052 176.663 176.600 0.019 0.000 1.048 103 K CA 0.250 56.534 56.287 -0.005 0.000 0.956 103 K CB -0.406 32.094 32.500 0.001 0.000 0.746 103 K HN 0.348 nan 8.250 nan 0.000 0.461 104 L N 2.646 123.873 121.223 0.006 0.000 2.466 104 L HA 0.056 4.402 4.340 0.010 0.000 0.248 104 L C 1.569 178.495 176.870 0.095 0.000 1.240 104 L CA 0.469 55.348 54.840 0.065 0.000 1.180 104 L CB -0.661 41.453 42.059 0.092 0.000 1.413 104 L HN 0.151 nan 8.230 nan 0.000 0.406 105 T N -3.230 111.370 114.554 0.077 0.000 2.897 105 T HA -0.170 4.186 4.350 0.010 0.000 0.271 105 T C 1.269 176.031 174.700 0.103 0.000 1.084 105 T CA 1.147 63.293 62.100 0.077 0.000 1.123 105 T CB -0.151 68.750 68.868 0.056 0.000 0.865 105 T HN 0.409 nan 8.240 nan 0.000 0.496 106 N N -0.029 118.742 118.700 0.119 0.000 2.362 106 N HA 0.169 4.915 4.740 0.010 0.000 0.204 106 N C 0.647 176.244 175.510 0.146 0.000 1.166 106 N CA -0.103 53.010 53.050 0.105 0.000 0.831 106 N CB -0.126 38.407 38.487 0.077 0.000 1.008 106 N HN 0.405 nan 8.380 nan 0.000 0.472 107 F N 2.512 122.473 119.950 0.019 0.000 2.146 107 F HA -0.178 4.355 4.527 0.011 0.000 0.298 107 F C 2.450 178.255 175.800 0.009 0.000 1.096 107 F CA 1.211 59.221 58.000 0.018 0.000 1.275 107 F CB -0.242 38.766 39.000 0.014 0.000 1.008 107 F HN 0.024 nan 8.300 nan 0.000 0.480 108 S N 0.071 115.841 115.700 0.118 0.000 2.462 108 S HA -0.233 4.243 4.470 0.010 0.000 0.243 108 S C 1.597 176.156 174.600 -0.068 0.000 1.003 108 S CA 1.295 59.502 58.200 0.011 0.000 0.970 108 S CB -0.836 62.394 63.200 0.049 0.000 0.762 108 S HN 0.491 nan 8.310 nan 0.000 0.510 109 N N 1.022 119.681 118.700 -0.069 0.000 2.396 109 N HA 0.095 4.841 4.740 0.010 0.000 0.180 109 N C 0.003 175.447 175.510 -0.110 0.000 1.028 109 N CA 0.429 53.438 53.050 -0.069 0.000 0.893 109 N CB -0.314 38.150 38.487 -0.038 0.000 0.967 109 N HN 0.344 nan 8.380 nan 0.000 0.440 110 L N 2.469 123.569 121.223 -0.206 0.000 2.380 110 L HA 0.087 4.433 4.340 0.010 0.000 0.273 110 L C 0.650 177.399 176.870 -0.202 0.000 1.138 110 L CA -0.485 54.221 54.840 -0.222 0.000 0.832 110 L CB 0.325 42.166 42.059 -0.362 0.000 1.124 110 L HN 0.154 nan 8.230 nan 0.000 0.454 111 D N 5.951 126.266 120.400 -0.143 0.000 2.348 111 D HA 0.081 4.727 4.640 0.010 0.000 0.253 111 D C -1.859 174.349 176.300 -0.154 0.000 1.161 111 D CA -1.485 52.439 54.000 -0.127 0.000 0.876 111 D CB 1.616 42.362 40.800 -0.090 0.000 1.160 111 D HN 0.307 nan 8.370 nan 0.000 0.459 112 P HA -0.150 nan 4.420 nan 0.000 0.227 112 P C 0.201 177.416 177.300 -0.141 0.000 1.145 112 P CA 0.711 63.733 63.100 -0.130 0.000 0.769 112 P CB 0.231 31.876 31.700 -0.092 0.000 0.769 113 D N -0.903 119.403 120.400 -0.156 0.000 2.350 113 D HA -0.055 4.591 4.640 0.010 0.000 0.216 113 D C 1.701 177.849 176.300 -0.253 0.000 0.968 113 D CA 0.988 54.874 54.000 -0.189 0.000 0.894 113 D CB -0.249 40.436 40.800 -0.192 0.000 0.909 113 D HN 0.222 nan 8.370 nan 0.000 0.520 114 M N -0.500 118.957 119.600 -0.237 0.000 2.333 114 M HA 0.205 4.692 4.480 0.010 0.000 0.257 114 M C 0.155 176.354 176.300 -0.169 0.000 1.078 114 M CA 0.297 55.450 55.300 -0.244 0.000 1.005 114 M CB 0.746 33.207 32.600 -0.232 0.000 1.444 114 M HN -0.033 nan 8.290 nan 0.000 0.496 115 L N 1.512 122.641 121.223 -0.157 0.000 3.030 115 L HA 0.269 4.615 4.340 0.010 0.000 0.252 115 L C 0.104 176.904 176.870 -0.116 0.000 1.316 115 L CA -0.099 54.670 54.840 -0.120 0.000 0.975 115 L CB -0.687 41.317 42.059 -0.092 0.000 1.357 115 L HN 0.365 nan 8.230 nan 0.000 0.534 116 N N -2.497 116.108 118.700 -0.158 0.000 2.261 116 N HA 0.074 4.820 4.740 0.010 0.000 0.241 116 N C -0.542 174.862 175.510 -0.176 0.000 1.374 116 N CA -0.679 52.289 53.050 -0.137 0.000 0.802 116 N CB 0.546 38.968 38.487 -0.108 0.000 1.339 116 N HN -0.138 nan 8.380 nan 0.000 0.498 117 K N 1.331 121.565 120.400 -0.276 0.000 2.322 117 K HA 0.259 4.585 4.320 0.010 0.000 0.283 117 K C -1.719 174.636 176.600 -0.408 0.000 1.042 117 K CA -2.537 53.543 56.287 -0.345 0.000 0.958 117 K CB 0.735 32.950 32.500 -0.476 0.000 0.984 117 K HN -0.029 nan 8.250 nan 0.000 0.473 118 P HA -0.188 nan 4.420 nan 0.000 0.215 118 P C 1.018 178.293 177.300 -0.042 0.000 1.157 118 P CA 1.250 64.313 63.100 -0.062 0.000 0.874 118 P CB -0.178 31.546 31.700 0.041 0.000 0.790 119 F N -1.584 118.392 119.950 0.042 0.000 2.346 119 F HA -0.048 4.485 4.527 0.010 0.000 0.301 119 F C 0.406 176.244 175.800 0.064 0.000 1.070 119 F CA 0.995 59.026 58.000 0.053 0.000 1.407 119 F CB -0.876 38.169 39.000 0.076 0.000 1.072 119 F HN -0.133 nan 8.300 nan 0.000 0.543 120 D N 0.397 120.558 120.400 -0.399 0.000 3.036 120 D HA 0.136 4.782 4.640 0.010 0.000 0.244 120 D C -1.806 174.346 176.300 -0.247 0.000 1.337 120 D CA -1.700 52.176 54.000 -0.207 0.000 0.829 120 D CB 0.750 41.457 40.800 -0.155 0.000 1.478 120 D HN -0.112 nan 8.370 nan 0.000 0.570 121 P HA -0.222 nan 4.420 nan 0.000 0.214 121 P C 0.420 177.678 177.300 -0.069 0.000 1.172 121 P CA 1.603 64.641 63.100 -0.103 0.000 0.925 121 P CB 0.006 31.680 31.700 -0.044 0.000 0.793 122 N N -1.470 117.216 118.700 -0.023 0.000 2.378 122 N HA 0.087 4.834 4.740 0.010 0.000 0.243 122 N C 0.037 175.552 175.510 0.008 0.000 1.137 122 N CA -0.376 52.670 53.050 -0.007 0.000 0.862 122 N CB -1.011 37.471 38.487 -0.009 0.000 1.116 122 N HN 0.045 nan 8.380 nan 0.000 0.499 123 N N 0.224 118.934 118.700 0.016 0.000 2.707 123 N HA -0.188 4.558 4.740 0.010 0.000 0.253 123 N C -0.532 175.003 175.510 0.042 0.000 0.998 123 N CA 0.402 53.495 53.050 0.072 0.000 0.751 123 N CB -0.345 38.269 38.487 0.211 0.000 0.920 123 N HN 0.499 nan 8.380 nan 0.000 0.539 124 D N -1.124 119.290 120.400 0.023 0.000 2.354 124 D HA 0.020 4.666 4.640 0.010 0.000 0.209 124 D C 0.602 176.693 176.300 -0.348 0.000 1.015 124 D CA 0.887 54.781 54.000 -0.176 0.000 0.867 124 D CB 0.213 40.845 40.800 -0.280 0.000 0.933 124 D HN 0.523 nan 8.370 nan 0.000 0.520 125 Y N -0.436 119.915 120.300 0.085 0.000 2.626 125 Y HA 0.167 4.723 4.550 0.010 0.000 0.248 125 Y C 0.344 176.337 175.900 0.155 0.000 1.147 125 Y CA -0.415 57.752 58.100 0.111 0.000 1.219 125 Y CB 0.716 39.244 38.460 0.114 0.000 1.279 125 Y HN -0.193 nan 8.280 nan 0.000 0.541 126 S N 0.046 115.918 115.700 0.287 0.000 2.550 126 S HA 0.745 5.222 4.470 0.010 0.000 0.270 126 S C -1.479 173.286 174.600 0.275 0.000 1.145 126 S CA -0.741 57.636 58.200 0.295 0.000 0.852 126 S CB 2.156 65.586 63.200 0.383 0.000 1.119 126 S HN -0.015 nan 8.310 nan 0.000 0.465 127 I N 1.127 121.862 120.570 0.275 0.000 2.478 127 I HA 0.453 4.630 4.170 0.010 0.000 0.287 127 I C -2.914 173.361 176.117 0.263 0.000 1.042 127 I CA -2.627 58.842 61.300 0.283 0.000 1.067 127 I CB 1.094 39.258 38.000 0.272 0.000 1.233 127 I HN 0.398 nan 8.210 nan 0.000 0.431 128 P HA -0.013 nan 4.420 nan 0.000 0.261 128 P C -0.193 177.254 177.300 0.244 0.000 1.203 128 P CA 0.535 63.762 63.100 0.210 0.000 0.767 128 P CB 0.464 32.225 31.700 0.102 0.000 0.785 129 Y N 6.382 126.757 120.300 0.126 0.000 2.304 129 Y HA 0.335 4.892 4.550 0.011 0.000 0.265 129 Y C 0.527 176.434 175.900 0.011 0.000 1.074 129 Y CA 0.877 59.022 58.100 0.074 0.000 1.102 129 Y CB 0.124 38.643 38.460 0.098 0.000 1.037 129 Y HN 0.138 nan 8.280 nan 0.000 0.484 130 I N 1.147 121.571 120.570 -0.243 0.000 2.828 130 I HA 0.245 4.422 4.170 0.010 0.000 0.302 130 I C -1.168 174.961 176.117 0.020 0.000 1.101 130 I CA -0.921 60.136 61.300 -0.406 0.000 1.031 130 I CB 2.439 39.726 38.000 -1.188 0.000 1.231 130 I HN 0.441 nan 8.210 nan 0.000 0.427 131 W N 3.486 124.677 121.300 -0.182 0.000 3.040 131 W HA 0.885 5.553 4.660 0.012 0.000 0.344 131 W C -0.746 175.490 176.519 -0.471 0.000 1.201 131 W CA -0.954 56.300 57.345 -0.151 0.000 1.119 131 W CB 1.022 30.503 29.460 0.035 0.000 1.478 131 W HN 0.705 nan 8.180 nan 0.000 0.586 132 G N -0.108 108.078 108.800 -1.025 0.000 2.450 132 G HA2 0.685 4.651 3.960 0.010 0.000 0.273 132 G HA3 0.685 4.651 3.960 0.010 0.000 0.273 132 G C -2.102 171.977 174.900 -1.367 0.000 1.221 132 G CA 0.101 44.358 45.100 -1.405 0.000 0.900 132 G HN 1.356 nan 8.290 nan 0.000 0.483 133 A N -1.615 120.598 122.820 -1.011 0.000 2.599 133 A HA 0.862 5.189 4.320 0.010 0.000 0.290 133 A C -0.935 176.649 177.584 -0.001 0.000 1.101 133 A CA -0.095 51.573 52.037 -0.614 0.000 0.674 133 A CB 1.398 20.137 19.000 -0.435 0.000 1.277 133 A HN 1.247 nan 8.150 nan 0.000 0.419 134 T N 0.898 115.549 114.554 0.161 0.000 2.809 134 T HA 0.722 5.079 4.350 0.010 0.000 0.284 134 T C 0.180 174.957 174.700 0.129 0.000 0.992 134 T CA 0.417 62.721 62.100 0.340 0.000 0.957 134 T CB 1.325 70.505 68.868 0.520 0.000 0.942 134 T HN 1.471 nan 8.240 nan 0.000 0.439 135 A N 3.305 126.076 122.820 -0.081 0.000 3.042 135 A HA 0.938 5.264 4.320 0.010 0.000 0.229 135 A C -0.831 176.614 177.584 -0.231 0.000 1.185 135 A CA -0.867 50.960 52.037 -0.349 0.000 0.844 135 A CB 0.656 19.109 19.000 -0.911 0.000 1.403 135 A HN 0.765 nan 8.150 nan 0.000 0.555 136 I N 0.435 120.735 120.570 -0.449 0.000 2.437 136 I HA 0.529 4.705 4.170 0.010 0.000 0.298 136 I C 0.609 176.586 176.117 -0.233 0.000 0.984 136 I CA -0.407 60.733 61.300 -0.266 0.000 1.214 136 I CB 1.703 39.497 38.000 -0.343 0.000 1.365 136 I HN 0.648 nan 8.210 nan 0.000 0.469 137 G N 4.593 113.327 108.800 -0.110 0.000 2.420 137 G HA2 0.721 4.687 3.960 0.010 0.000 0.331 137 G HA3 0.721 4.687 3.960 0.010 0.000 0.331 137 G C -1.008 173.899 174.900 0.011 0.000 1.168 137 G CA -0.460 44.534 45.100 -0.175 0.000 0.936 137 G HN 0.493 nan 8.290 nan 0.000 0.479 138 V N -0.303 119.589 119.914 -0.036 0.000 2.932 138 V HA 0.524 4.651 4.120 0.010 0.000 0.307 138 V C -0.806 175.319 176.094 0.052 0.000 1.147 138 V CA -1.542 60.795 62.300 0.063 0.000 0.951 138 V CB 1.977 33.793 31.823 -0.012 0.000 1.031 138 V HN 0.663 nan 8.190 nan 0.000 0.426 139 N N 2.192 120.956 118.700 0.107 0.000 2.420 139 N HA 0.300 5.046 4.740 0.010 0.000 0.249 139 N C 1.229 176.753 175.510 0.024 0.000 1.033 139 N CA 0.538 53.627 53.050 0.064 0.000 0.944 139 N CB 1.858 40.396 38.487 0.086 0.000 1.113 139 N HN 1.050 nan 8.380 nan 0.000 0.502 140 G N 2.570 111.370 108.800 -0.000 0.000 2.498 140 G HA2 -0.235 3.731 3.960 0.010 0.000 0.219 140 G HA3 -0.235 3.731 3.960 0.010 0.000 0.219 140 G C 0.949 175.849 174.900 -0.000 0.000 1.119 140 G CA 0.365 45.462 45.100 -0.006 0.000 0.766 140 G HN 0.678 nan 8.290 nan 0.000 0.552 141 D N -0.842 119.559 120.400 0.002 0.000 2.340 141 D HA 0.381 5.028 4.640 0.010 0.000 0.220 141 D C 2.109 178.413 176.300 0.007 0.000 1.039 141 D CA 0.851 54.852 54.000 0.002 0.000 0.866 141 D CB 0.123 40.923 40.800 -0.000 0.000 0.913 141 D HN 0.238 nan 8.370 nan 0.000 0.523 142 A N -0.746 122.081 122.820 0.012 0.000 1.971 142 A HA 0.350 4.677 4.320 0.010 0.000 0.200 142 A C 0.341 177.938 177.584 0.020 0.000 1.658 142 A CA -0.035 52.011 52.037 0.014 0.000 0.962 142 A CB 0.852 19.861 19.000 0.015 0.000 1.053 142 A HN 0.063 nan 8.150 nan 0.000 0.533 143 V N 1.729 121.657 119.914 0.024 0.000 2.555 143 V HA 0.359 4.485 4.120 0.010 0.000 0.302 143 V C -1.246 174.859 176.094 0.019 0.000 1.038 143 V CA -0.717 61.602 62.300 0.032 0.000 0.887 143 V CB 1.579 33.426 31.823 0.040 0.000 0.991 143 V HN 0.488 nan 8.190 nan 0.000 0.434 144 D N 5.644 126.057 120.400 0.021 0.000 2.339 144 D HA 0.265 4.911 4.640 0.010 0.000 0.256 144 D C -1.668 174.637 176.300 0.008 0.000 1.214 144 D CA -1.567 52.440 54.000 0.012 0.000 0.877 144 D CB 1.859 42.668 40.800 0.014 0.000 1.111 144 D HN 0.217 nan 8.370 nan 0.000 0.478 145 P HA -0.124 nan 4.420 nan 0.000 0.221 145 P C 0.886 178.177 177.300 -0.015 0.000 1.145 145 P CA 0.936 64.024 63.100 -0.020 0.000 0.795 145 P CB 0.230 31.910 31.700 -0.033 0.000 0.775 146 K N -0.426 119.973 120.400 -0.003 0.000 2.147 146 K HA -0.092 4.234 4.320 0.010 0.000 0.205 146 K C 1.991 178.597 176.600 0.010 0.000 1.049 146 K CA 1.412 57.700 56.287 0.003 0.000 0.936 146 K CB -0.367 32.137 32.500 0.007 0.000 0.722 146 K HN 0.071 nan 8.250 nan 0.000 0.446 147 S N 0.225 115.937 115.700 0.020 0.000 2.383 147 S HA -0.105 4.372 4.470 0.010 0.000 0.229 147 S C 0.759 175.382 174.600 0.038 0.000 1.030 147 S CA 1.041 59.266 58.200 0.042 0.000 1.002 147 S CB -0.365 62.878 63.200 0.072 0.000 0.829 147 S HN 0.224 nan 8.310 nan 0.000 0.467 148 V N 0.167 120.082 119.914 0.001 0.000 2.350 148 V HA 0.608 4.735 4.120 0.010 0.000 0.276 148 V C 0.589 176.655 176.094 -0.046 0.000 1.028 148 V CA -0.292 61.988 62.300 -0.032 0.000 0.860 148 V CB 1.149 32.919 31.823 -0.089 0.000 0.990 148 V HN 0.128 nan 8.190 nan 0.000 0.453 149 T N 2.652 117.186 114.554 -0.032 0.000 2.964 149 T HA 0.290 4.646 4.350 0.010 0.000 0.249 149 T C 0.707 175.367 174.700 -0.066 0.000 1.000 149 T CA 0.833 62.911 62.100 -0.036 0.000 0.992 149 T CB 0.101 68.966 68.868 -0.004 0.000 1.087 149 T HN 1.050 nan 8.240 nan 0.000 0.489 150 S N -1.615 114.054 115.700 -0.053 0.000 2.618 150 S HA 0.443 4.920 4.470 0.010 0.000 0.277 150 S C -0.007 174.615 174.600 0.037 0.000 1.138 150 S CA -0.965 57.206 58.200 -0.047 0.000 0.844 150 S CB 0.442 63.666 63.200 0.040 0.000 1.127 150 S HN 0.387 nan 8.310 nan 0.000 0.474 151 W N 0.593 121.953 121.300 0.101 0.000 2.363 151 W HA 0.027 4.693 4.660 0.010 0.000 0.296 151 W C 2.730 179.423 176.519 0.290 0.000 1.212 151 W CA 0.790 58.243 57.345 0.181 0.000 1.260 151 W CB -0.328 29.257 29.460 0.209 0.000 1.131 151 W HN 0.922 nan 8.180 nan 0.000 0.530 152 A N 0.700 123.746 122.820 0.378 0.000 1.948 152 A HA -0.290 4.036 4.320 0.010 0.000 0.220 152 A C 1.490 179.263 177.584 0.316 0.000 1.177 152 A CA 2.377 54.531 52.037 0.194 0.000 0.636 152 A CB -0.962 18.060 19.000 0.037 0.000 0.815 152 A HN 0.214 nan 8.150 nan 0.000 0.449 153 D N -0.374 120.175 120.400 0.249 0.000 2.133 153 D HA -0.149 4.497 4.640 0.010 0.000 0.195 153 D C 1.584 178.064 176.300 0.300 0.000 0.997 153 D CA 0.900 55.042 54.000 0.236 0.000 0.840 153 D CB -0.345 40.528 40.800 0.121 0.000 0.947 153 D HN 0.251 nan 8.370 nan 0.000 0.452 154 L N -0.242 121.138 121.223 0.262 0.000 2.270 154 L HA -0.180 4.166 4.340 0.010 0.000 0.217 154 L C 1.884 178.892 176.870 0.230 0.000 1.107 154 L CA 1.150 56.063 54.840 0.120 0.000 0.772 154 L CB -0.776 41.352 42.059 0.114 0.000 0.902 154 L HN 0.374 nan 8.230 nan 0.000 0.439 155 W N -0.110 121.265 121.300 0.124 0.000 2.905 155 W HA 0.007 4.673 4.660 0.011 0.000 0.251 155 W C 0.929 177.532 176.519 0.139 0.000 1.305 155 W CA -0.358 57.051 57.345 0.106 0.000 1.465 155 W CB 0.069 29.566 29.460 0.061 0.000 1.122 155 W HN 0.082 nan 8.180 nan 0.000 0.659 156 K N 0.851 121.520 120.400 0.447 0.000 2.489 156 K HA -0.070 4.256 4.320 0.010 0.000 0.278 156 K C -1.518 175.124 176.600 0.069 0.000 1.000 156 K CA -0.720 55.710 56.287 0.238 0.000 1.012 156 K CB 0.391 33.008 32.500 0.194 0.000 0.903 156 K HN -0.200 nan 8.250 nan 0.000 0.485 157 P HA -0.212 nan 4.420 nan 0.000 0.219 157 P C 0.909 178.095 177.300 -0.189 0.000 1.146 157 P CA 1.143 64.204 63.100 -0.066 0.000 0.808 157 P CB 0.207 31.876 31.700 -0.050 0.000 0.779 158 E N -0.722 119.251 120.200 -0.378 0.000 2.333 158 E HA -0.213 4.143 4.350 0.010 0.000 0.200 158 E C 0.438 176.616 176.600 -0.703 0.000 1.010 158 E CA 1.274 57.332 56.400 -0.570 0.000 0.841 158 E CB -0.847 28.435 29.700 -0.697 0.000 0.757 158 E HN 0.324 nan 8.360 nan 0.000 0.508 159 Y N 0.486 120.772 120.300 -0.023 0.000 2.625 159 Y HA 0.345 4.902 4.550 0.011 0.000 0.285 159 Y C -0.093 175.763 175.900 -0.073 0.000 1.168 159 Y CA -0.615 57.455 58.100 -0.050 0.000 1.250 159 Y CB -0.153 38.277 38.460 -0.051 0.000 1.130 159 Y HN -0.201 nan 8.280 nan 0.000 0.526 160 K N 0.628 121.011 120.400 -0.027 0.000 2.436 160 K HA 0.221 4.547 4.320 0.010 0.000 0.282 160 K C 1.112 177.690 176.600 -0.036 0.000 1.044 160 K CA 0.828 57.094 56.287 -0.035 0.000 1.028 160 K CB 0.032 32.502 32.500 -0.049 0.000 0.919 160 K HN 0.560 nan 8.250 nan 0.000 0.474 161 G N 2.323 111.093 108.800 -0.050 0.000 2.323 161 G HA2 -0.293 3.673 3.960 0.010 0.000 0.292 161 G HA3 -0.293 3.673 3.960 0.010 0.000 0.292 161 G C 0.339 175.200 174.900 -0.065 0.000 1.040 161 G CA 0.722 45.786 45.100 -0.061 0.000 0.942 161 G HN 0.693 nan 8.290 nan 0.000 0.506 162 S N -2.561 113.099 115.700 -0.066 0.000 2.817 162 S HA 0.545 5.021 4.470 0.010 0.000 0.262 162 S C 0.261 174.771 174.600 -0.150 0.000 1.051 162 S CA -0.143 58.010 58.200 -0.079 0.000 1.185 162 S CB 0.614 63.810 63.200 -0.008 0.000 1.152 162 S HN 0.390 nan 8.310 nan 0.000 0.653 163 L N 2.555 123.670 121.223 -0.181 0.000 2.344 163 L HA 0.616 4.963 4.340 0.010 0.000 0.272 163 L C -0.254 176.429 176.870 -0.311 0.000 1.035 163 L CA -0.710 53.977 54.840 -0.254 0.000 0.807 163 L CB 1.294 43.203 42.059 -0.251 0.000 1.237 163 L HN 0.293 nan 8.230 nan 0.000 0.442 164 L N 2.836 123.860 121.223 -0.332 0.000 2.329 164 L HA 0.605 4.951 4.340 0.010 0.000 0.279 164 L C -1.401 175.286 176.870 -0.305 0.000 1.014 164 L CA -0.504 54.145 54.840 -0.318 0.000 0.814 164 L CB 1.695 43.589 42.059 -0.275 0.000 1.257 164 L HN 0.487 nan 8.230 nan 0.000 0.424 165 L N 3.122 124.086 121.223 -0.431 0.000 2.362 165 L HA 0.464 4.810 4.340 0.010 0.000 0.271 165 L C 0.422 177.163 176.870 -0.214 0.000 1.002 165 L CA -0.079 54.537 54.840 -0.374 0.000 0.818 165 L CB 2.166 43.869 42.059 -0.594 0.000 1.298 165 L HN 0.635 nan 8.230 nan 0.000 0.420 166 T N 1.266 115.712 114.554 -0.181 0.000 2.928 166 T HA -0.027 4.329 4.350 0.010 0.000 0.305 166 T C 0.074 174.807 174.700 0.054 0.000 1.035 166 T CA 0.222 62.174 62.100 -0.246 0.000 1.145 166 T CB 0.122 68.695 68.868 -0.492 0.000 0.963 166 T HN 0.460 nan 8.240 nan 0.000 0.545 167 D N 3.034 123.500 120.400 0.109 0.000 2.885 167 D HA 0.047 4.694 4.640 0.010 0.000 0.234 167 D C -0.419 175.939 176.300 0.096 0.000 1.129 167 D CA 0.069 54.239 54.000 0.283 0.000 0.991 167 D CB -0.257 40.668 40.800 0.209 0.000 1.137 167 D HN 0.386 nan 8.370 nan 0.000 0.459 168 D N 0.180 120.557 120.400 -0.039 0.000 2.473 168 D HA 0.229 4.875 4.640 0.010 0.000 0.253 168 D C 0.878 176.915 176.300 -0.440 0.000 1.233 168 D CA -0.445 53.469 54.000 -0.144 0.000 0.908 168 D CB 1.785 42.595 40.800 0.016 0.000 1.170 168 D HN 0.188 nan 8.370 nan 0.000 0.558 169 A N 4.370 126.706 122.820 -0.807 0.000 1.915 169 A HA -0.264 4.063 4.320 0.010 0.000 0.220 169 A C 2.019 179.469 177.584 -0.223 0.000 1.198 169 A CA 1.341 52.848 52.037 -0.883 0.000 0.647 169 A CB -0.085 18.635 19.000 -0.467 0.000 0.825 169 A HN 0.512 nan 8.150 nan 0.000 0.456 170 R N -0.296 120.075 120.500 -0.216 0.000 2.092 170 R HA -0.074 4.272 4.340 0.010 0.000 0.231 170 R C 1.957 178.184 176.300 -0.120 0.000 1.119 170 R CA 1.568 57.521 56.100 -0.245 0.000 0.970 170 R CB -0.686 29.393 30.300 -0.369 0.000 0.864 170 R HN 0.800 nan 8.270 nan 0.000 0.440 171 E N 0.081 120.234 120.200 -0.077 0.000 2.046 171 E HA -0.076 4.280 4.350 0.010 0.000 0.190 171 E C 2.066 178.618 176.600 -0.080 0.000 0.982 171 E CA 0.999 57.372 56.400 -0.045 0.000 0.800 171 E CB -0.043 29.660 29.700 0.006 0.000 0.756 171 E HN -0.022 nan 8.360 nan 0.000 0.449 172 V N 0.989 120.880 119.914 -0.038 0.000 2.287 172 V HA -0.264 3.863 4.120 0.010 0.000 0.248 172 V C 2.008 178.128 176.094 0.043 0.000 1.053 172 V CA 1.751 64.056 62.300 0.009 0.000 1.027 172 V CB -0.537 31.410 31.823 0.207 0.000 0.646 172 V HN 0.166 nan 8.190 nan 0.000 0.447 173 F N 0.140 120.111 119.950 0.036 0.000 2.128 173 F HA -0.151 4.382 4.527 0.010 0.000 0.295 173 F C 2.666 178.516 175.800 0.083 0.000 1.100 173 F CA 1.941 60.029 58.000 0.146 0.000 1.260 173 F CB -0.609 38.582 39.000 0.318 0.000 1.009 173 F HN 0.116 nan 8.300 nan 0.000 0.476 174 Q N 0.521 120.420 119.800 0.165 0.000 2.096 174 Q HA -0.316 4.030 4.340 0.010 0.000 0.208 174 Q C 2.314 178.287 176.000 -0.045 0.000 0.993 174 Q CA 2.676 58.518 55.803 0.066 0.000 0.862 174 Q CB -0.428 28.312 28.738 0.004 0.000 0.915 174 Q HN 0.520 nan 8.270 nan 0.000 0.416 175 M N -0.665 118.777 119.600 -0.263 0.000 2.149 175 M HA -0.186 4.300 4.480 0.010 0.000 0.261 175 M C 1.820 178.009 176.300 -0.185 0.000 1.064 175 M CA 2.070 56.999 55.300 -0.618 0.000 1.102 175 M CB -0.165 31.836 32.600 -0.999 0.000 1.369 175 M HN 0.342 nan 8.290 nan 0.000 0.408 176 A N 0.117 122.945 122.820 0.014 0.000 1.935 176 A HA 0.014 4.341 4.320 0.010 0.000 0.214 176 A C 1.863 179.485 177.584 0.063 0.000 1.178 176 A CA 0.630 52.733 52.037 0.111 0.000 0.640 176 A CB -0.655 18.427 19.000 0.136 0.000 0.825 176 A HN 0.507 nan 8.150 nan 0.000 0.447 177 L N 0.375 121.668 121.223 0.117 0.000 1.970 177 L HA -0.194 4.152 4.340 0.010 0.000 0.212 177 L C 2.640 179.614 176.870 0.174 0.000 1.071 177 L CA 1.927 56.883 54.840 0.194 0.000 0.751 177 L CB -0.643 41.565 42.059 0.248 0.000 0.889 177 L HN 0.344 nan 8.230 nan 0.000 0.432 178 R N -0.440 120.140 120.500 0.133 0.000 2.097 178 R HA -0.257 4.090 4.340 0.010 0.000 0.236 178 R C 2.272 178.644 176.300 0.120 0.000 1.135 178 R CA 1.895 58.085 56.100 0.149 0.000 0.934 178 R CB -0.716 29.706 30.300 0.204 0.000 0.846 178 R HN 0.366 nan 8.270 nan 0.000 0.431 179 K N 0.991 121.444 120.400 0.088 0.000 2.228 179 K HA -0.192 4.134 4.320 0.010 0.000 0.205 179 K C 2.022 178.592 176.600 -0.050 0.000 1.045 179 K CA 1.316 57.601 56.287 -0.003 0.000 0.931 179 K CB -0.062 32.326 32.500 -0.187 0.000 0.727 179 K HN 0.049 nan 8.250 nan 0.000 0.458 180 L N -1.180 120.051 121.223 0.013 0.000 2.068 180 L HA 0.026 4.373 4.340 0.010 0.000 0.204 180 L C 1.912 178.777 176.870 -0.008 0.000 1.076 180 L CA 1.856 56.746 54.840 0.083 0.000 0.753 180 L CB 0.069 42.322 42.059 0.324 0.000 0.910 180 L HN 0.602 nan 8.230 nan 0.000 0.439 181 G N -3.401 105.393 108.800 -0.011 0.000 2.905 181 G HA2 -0.204 3.762 3.960 0.010 0.000 0.196 181 G HA3 -0.204 3.762 3.960 0.010 0.000 0.196 181 G C -0.032 174.781 174.900 -0.145 0.000 1.044 181 G CA -0.277 44.732 45.100 -0.151 0.000 0.778 181 G HN 0.091 nan 8.290 nan 0.000 0.474 182 Y N 2.365 122.700 120.300 0.058 0.000 2.330 182 Y HA 0.511 5.067 4.550 0.010 0.000 0.341 182 Y C 1.117 177.075 175.900 0.097 0.000 1.278 182 Y CA 0.513 58.659 58.100 0.076 0.000 1.453 182 Y CB 1.137 39.644 38.460 0.078 0.000 1.342 182 Y HN 0.622 nan 8.280 nan 0.000 0.590 183 S N -1.613 114.243 115.700 0.259 0.000 2.611 183 S HA 0.578 5.054 4.470 0.010 0.000 0.268 183 S C 0.512 175.237 174.600 0.208 0.000 1.156 183 S CA -0.670 57.663 58.200 0.221 0.000 0.817 183 S CB 1.146 64.454 63.200 0.180 0.000 1.122 183 S HN 1.364 nan 8.310 nan 0.000 0.466 184 G N 2.190 111.103 108.800 0.188 0.000 3.567 184 G HA2 -0.388 3.578 3.960 0.010 0.000 0.379 184 G HA3 -0.388 3.578 3.960 0.010 0.000 0.379 184 G C 0.253 175.225 174.900 0.119 0.000 2.015 184 G CA 1.442 46.629 45.100 0.145 0.000 2.228 184 G HN 1.059 nan 8.290 nan 0.000 0.903 185 N N 1.652 120.437 118.700 0.142 0.000 2.610 185 N HA 0.324 5.070 4.740 0.010 0.000 0.309 185 N C 0.120 175.747 175.510 0.196 0.000 1.536 185 N CA 0.452 53.580 53.050 0.129 0.000 0.954 185 N CB 0.568 39.112 38.487 0.094 0.000 1.310 185 N HN 0.507 nan 8.380 nan 0.000 0.502 186 T N -0.659 114.051 114.554 0.261 0.000 2.734 186 T HA 0.037 4.394 4.350 0.010 0.000 0.314 186 T C 1.339 176.154 174.700 0.192 0.000 1.057 186 T CA 0.378 62.604 62.100 0.210 0.000 1.047 186 T CB 1.195 70.178 68.868 0.191 0.000 0.991 186 T HN 0.134 nan 8.240 nan 0.000 0.540 187 T N -0.892 113.729 114.554 0.111 0.000 2.969 187 T HA 0.114 4.471 4.350 0.010 0.000 0.258 187 T C 0.177 174.885 174.700 0.013 0.000 0.962 187 T CA -0.281 61.860 62.100 0.068 0.000 0.903 187 T CB 0.020 68.927 68.868 0.065 0.000 1.177 187 T HN 0.593 nan 8.240 nan 0.000 0.511 188 D N 3.399 123.814 120.400 0.025 0.000 2.348 188 D HA 0.146 4.792 4.640 0.010 0.000 0.259 188 D C -1.144 175.134 176.300 -0.037 0.000 1.296 188 D CA -2.064 51.937 54.000 0.003 0.000 0.931 188 D CB 1.512 42.329 40.800 0.029 0.000 1.067 188 D HN 0.170 nan 8.370 nan 0.000 0.503 189 P HA -0.179 nan 4.420 nan 0.000 0.226 189 P C 0.878 178.165 177.300 -0.022 0.000 1.146 189 P CA 0.847 63.908 63.100 -0.065 0.000 0.773 189 P CB 0.412 32.068 31.700 -0.073 0.000 0.772 190 K N 0.483 120.861 120.400 -0.037 0.000 2.007 190 K HA -0.097 4.229 4.320 0.010 0.000 0.206 190 K C 2.171 178.694 176.600 -0.128 0.000 1.047 190 K CA 1.222 57.479 56.287 -0.050 0.000 0.937 190 K CB -0.214 32.253 32.500 -0.054 0.000 0.718 190 K HN 0.249 nan 8.250 nan 0.000 0.438 191 E N 0.866 120.945 120.200 -0.201 0.000 2.085 191 E HA -0.174 4.182 4.350 0.010 0.000 0.194 191 E C 2.081 178.582 176.600 -0.165 0.000 0.994 191 E CA 1.121 57.286 56.400 -0.391 0.000 0.801 191 E CB -0.157 29.397 29.700 -0.244 0.000 0.743 191 E HN 0.309 nan 8.360 nan 0.000 0.453 192 I N 0.891 121.438 120.570 -0.037 0.000 2.252 192 I HA -0.227 3.949 4.170 0.010 0.000 0.245 192 I C 2.623 178.862 176.117 0.202 0.000 1.102 192 I CA 1.191 62.540 61.300 0.081 0.000 1.385 192 I CB -0.447 37.475 38.000 -0.130 0.000 1.064 192 I HN 0.074 nan 8.210 nan 0.000 0.414 193 E N 2.207 122.502 120.200 0.157 0.000 2.118 193 E HA -0.221 4.136 4.350 0.010 0.000 0.195 193 E C 2.101 178.733 176.600 0.053 0.000 0.992 193 E CA 1.871 58.368 56.400 0.161 0.000 0.804 193 E CB -0.165 29.637 29.700 0.172 0.000 0.741 193 E HN 0.417 nan 8.360 nan 0.000 0.458 194 A N 0.759 123.563 122.820 -0.026 0.000 1.930 194 A HA 0.043 4.369 4.320 0.010 0.000 0.217 194 A C 2.461 180.021 177.584 -0.040 0.000 1.175 194 A CA 1.881 53.874 52.037 -0.073 0.000 0.627 194 A CB -0.976 17.903 19.000 -0.201 0.000 0.815 194 A HN 0.437 nan 8.150 nan 0.000 0.443 195 A N -1.183 121.641 122.820 0.006 0.000 1.898 195 A HA -0.073 4.253 4.320 0.010 0.000 0.216 195 A C 2.125 179.652 177.584 -0.095 0.000 1.181 195 A CA 1.668 53.710 52.037 0.008 0.000 0.620 195 A CB -0.861 18.220 19.000 0.135 0.000 0.819 195 A HN 0.740 nan 8.150 nan 0.000 0.442 196 Y N 2.059 122.220 120.300 -0.231 0.000 2.070 196 Y HA -0.270 4.287 4.550 0.010 0.000 0.280 196 Y C 2.143 177.893 175.900 -0.250 0.000 1.148 196 Y CA 2.172 60.049 58.100 -0.373 0.000 1.125 196 Y CB -0.582 37.481 38.460 -0.661 0.000 0.975 196 Y HN 0.367 nan 8.280 nan 0.000 0.492 197 N N 0.665 119.169 118.700 -0.327 0.000 2.205 197 N HA -0.190 4.556 4.740 0.010 0.000 0.186 197 N C 1.780 177.155 175.510 -0.225 0.000 1.015 197 N CA 1.650 54.462 53.050 -0.397 0.000 0.862 197 N CB -0.402 37.968 38.487 -0.195 0.000 0.986 197 N HN 0.623 nan 8.380 nan 0.000 0.429 198 E N 0.479 120.616 120.200 -0.105 0.000 2.047 198 E HA -0.078 4.279 4.350 0.010 0.000 0.191 198 E C 1.871 178.599 176.600 0.213 0.000 0.987 198 E CA 0.432 56.853 56.400 0.034 0.000 0.799 198 E CB 0.082 29.779 29.700 -0.004 0.000 0.752 198 E HN 0.139 nan 8.360 nan 0.000 0.449 199 L N 1.364 122.622 121.223 0.059 0.000 2.042 199 L HA -0.225 4.121 4.340 0.010 0.000 0.210 199 L C 2.142 178.961 176.870 -0.085 0.000 1.076 199 L CA 1.737 56.577 54.840 -0.001 0.000 0.749 199 L CB -0.980 40.999 42.059 -0.134 0.000 0.893 199 L HN 0.128 nan 8.230 nan 0.000 0.432 200 K N 0.036 120.311 120.400 -0.208 0.000 2.074 200 K HA -0.235 4.091 4.320 0.010 0.000 0.209 200 K C 2.050 178.596 176.600 -0.090 0.000 1.048 200 K CA 1.513 57.673 56.287 -0.211 0.000 0.926 200 K CB -0.179 32.114 32.500 -0.344 0.000 0.713 200 K HN 0.295 nan 8.250 nan 0.000 0.444 201 K N 0.542 120.945 120.400 0.004 0.000 2.209 201 K HA -0.121 4.205 4.320 0.010 0.000 0.204 201 K C 2.002 178.632 176.600 0.051 0.000 1.048 201 K CA 0.748 57.091 56.287 0.094 0.000 0.940 201 K CB -0.045 32.575 32.500 0.200 0.000 0.729 201 K HN 0.031 nan 8.250 nan 0.000 0.451 202 L N 0.511 121.667 121.223 -0.113 0.000 2.179 202 L HA -0.039 4.307 4.340 0.010 0.000 0.208 202 L C 1.804 178.480 176.870 -0.325 0.000 1.096 202 L CA 1.291 55.806 54.840 -0.541 0.000 0.779 202 L CB -0.201 41.169 42.059 -1.148 0.000 0.922 202 L HN 0.097 nan 8.230 nan 0.000 0.443 203 M N 0.573 120.052 119.600 -0.202 0.000 2.143 203 M HA -0.162 4.325 4.480 0.010 0.000 0.258 203 M C -0.247 175.984 176.300 -0.115 0.000 1.071 203 M CA 1.918 57.139 55.300 -0.133 0.000 1.088 203 M CB -2.606 29.957 32.600 -0.063 0.000 1.360 203 M HN 0.209 nan 8.290 nan 0.000 0.404 204 P HA -0.160 nan 4.420 nan 0.000 0.218 204 P C 0.789 178.037 177.300 -0.087 0.000 1.148 204 P CA 1.477 64.534 63.100 -0.072 0.000 0.822 204 P CB -0.539 31.130 31.700 -0.050 0.000 0.784 205 N N -0.784 117.845 118.700 -0.120 0.000 2.416 205 N HA 0.012 4.758 4.740 0.010 0.000 0.177 205 N C 0.072 175.482 175.510 -0.166 0.000 1.036 205 N CA -0.133 52.847 53.050 -0.115 0.000 0.901 205 N CB -0.027 38.405 38.487 -0.091 0.000 0.976 205 N HN -0.055 nan 8.380 nan 0.000 0.444 206 V N 1.669 121.450 119.914 -0.222 0.000 2.425 206 V HA 0.083 4.210 4.120 0.010 0.000 0.276 206 V C 0.938 176.895 176.094 -0.228 0.000 1.017 206 V CA 0.070 62.193 62.300 -0.296 0.000 1.062 206 V CB 0.719 32.322 31.823 -0.368 0.000 0.997 206 V HN 0.238 nan 8.190 nan 0.000 0.476 207 A N 4.181 126.862 122.820 -0.231 0.000 2.115 207 A HA 0.757 5.083 4.320 0.010 0.000 0.211 207 A C 0.958 178.451 177.584 -0.153 0.000 1.169 207 A CA 0.817 52.757 52.037 -0.162 0.000 0.787 207 A CB 0.234 19.146 19.000 -0.146 0.000 0.858 207 A HN 1.212 nan 8.150 nan 0.000 0.474 208 A N -1.723 120.947 122.820 -0.250 0.000 2.601 208 A HA 0.676 5.002 4.320 0.010 0.000 0.291 208 A C -1.748 175.641 177.584 -0.326 0.000 1.075 208 A CA -0.495 51.445 52.037 -0.162 0.000 0.671 208 A CB 0.460 19.395 19.000 -0.107 0.000 1.277 208 A HN 0.248 nan 8.150 nan 0.000 0.417 209 F N 1.201 121.121 119.950 -0.050 0.000 2.551 209 F HA 0.699 5.232 4.527 0.010 0.000 0.316 209 F C 0.204 175.980 175.800 -0.040 0.000 1.089 209 F CA -0.370 57.607 58.000 -0.038 0.000 0.915 209 F CB 2.534 41.534 39.000 -0.001 0.000 1.186 209 F HN 0.561 nan 8.300 nan 0.000 0.456 210 N N 1.031 119.788 118.700 0.095 0.000 2.537 210 N HA 0.190 4.936 4.740 0.010 0.000 0.281 210 N C -1.240 174.212 175.510 -0.097 0.000 1.097 210 N CA -0.041 53.022 53.050 0.021 0.000 0.964 210 N CB 2.112 40.600 38.487 0.002 0.000 1.588 210 N HN 0.470 nan 8.380 nan 0.000 0.511 211 S N 1.939 117.637 115.700 -0.003 0.000 2.819 211 S HA 0.094 4.571 4.470 0.010 0.000 0.249 211 S C 0.525 175.294 174.600 0.281 0.000 1.030 211 S CA -0.302 57.927 58.200 0.048 0.000 1.052 211 S CB 0.456 63.757 63.200 0.169 0.000 1.017 211 S HN 0.701 nan 8.310 nan 0.000 0.576 212 D N 2.280 122.787 120.400 0.177 0.000 2.628 212 D HA 0.118 4.765 4.640 0.010 0.000 0.258 212 D C 0.448 176.874 176.300 0.209 0.000 1.165 212 D CA 0.583 54.687 54.000 0.172 0.000 0.991 212 D CB 0.288 41.154 40.800 0.109 0.000 1.104 212 D HN 0.221 nan 8.370 nan 0.000 0.438 213 N N -0.661 118.136 118.700 0.162 0.000 2.750 213 N HA 0.295 5.041 4.740 0.010 0.000 0.253 213 N C -2.411 173.174 175.510 0.125 0.000 1.408 213 N CA -1.758 51.393 53.050 0.169 0.000 0.780 213 N CB 1.473 40.039 38.487 0.132 0.000 1.191 213 N HN -0.146 nan 8.380 nan 0.000 0.511 214 P HA -0.264 nan 4.420 nan 0.000 0.222 214 P C 0.995 178.355 177.300 0.099 0.000 1.157 214 P CA 2.230 65.349 63.100 0.033 0.000 0.905 214 P CB 0.256 31.938 31.700 -0.031 0.000 0.792 215 A N -1.262 121.584 122.820 0.043 0.000 1.972 215 A HA -0.258 4.068 4.320 0.010 0.000 0.219 215 A C 2.248 179.895 177.584 0.106 0.000 1.169 215 A CA 1.727 53.751 52.037 -0.021 0.000 0.635 215 A CB -1.481 17.488 19.000 -0.051 0.000 0.810 215 A HN 0.221 nan 8.150 nan 0.000 0.446 216 N N -0.196 118.569 118.700 0.108 0.000 2.069 216 N HA -0.133 4.613 4.740 0.010 0.000 0.191 216 N C -0.957 174.617 175.510 0.107 0.000 1.031 216 N CA 1.696 54.803 53.050 0.095 0.000 0.852 216 N CB -0.728 37.803 38.487 0.075 0.000 1.018 216 N HN 0.292 nan 8.380 nan 0.000 0.423 217 P HA -0.094 nan 4.420 nan 0.000 0.222 217 P C 0.532 177.848 177.300 0.028 0.000 1.147 217 P CA 1.065 64.187 63.100 0.038 0.000 0.790 217 P CB -0.066 31.625 31.700 -0.016 0.000 0.780 218 Y N -1.604 118.673 120.300 -0.038 0.000 2.243 218 Y HA 0.012 4.569 4.550 0.012 0.000 0.293 218 Y C 2.464 178.346 175.900 -0.031 0.000 1.124 218 Y CA 1.087 59.163 58.100 -0.040 0.000 1.159 218 Y CB -0.933 37.498 38.460 -0.048 0.000 1.008 218 Y HN -0.154 nan 8.280 nan 0.000 0.527 219 M N -0.363 119.325 119.600 0.146 0.000 2.229 219 M HA -0.178 4.308 4.480 0.010 0.000 0.264 219 M C 1.061 177.387 176.300 0.043 0.000 1.063 219 M CA 1.577 56.918 55.300 0.069 0.000 1.114 219 M CB -0.259 32.369 32.600 0.046 0.000 1.387 219 M HN 0.236 nan 8.290 nan 0.000 0.420 220 E N -0.055 120.168 120.200 0.039 0.000 2.463 220 E HA 0.094 4.451 4.350 0.010 0.000 0.191 220 E C 1.293 177.894 176.600 0.002 0.000 1.083 220 E CA 0.256 56.667 56.400 0.017 0.000 0.872 220 E CB 0.006 29.714 29.700 0.014 0.000 0.966 220 E HN 0.685 nan 8.360 nan 0.000 0.491 221 G N 1.801 110.603 108.800 0.003 0.000 2.377 221 G HA2 -0.455 3.511 3.960 0.010 0.000 0.250 221 G HA3 -0.455 3.511 3.960 0.010 0.000 0.250 221 G C 0.936 175.808 174.900 -0.047 0.000 1.039 221 G CA 0.830 45.921 45.100 -0.015 0.000 0.625 221 G HN 0.437 nan 8.290 nan 0.000 0.526 222 E N 0.074 120.242 120.200 -0.053 0.000 2.108 222 E HA 0.006 4.363 4.350 0.010 0.000 0.203 222 E C 1.668 178.185 176.600 -0.139 0.000 1.022 222 E CA 1.846 58.198 56.400 -0.081 0.000 0.823 222 E CB -0.182 29.476 29.700 -0.071 0.000 0.744 222 E HN 1.244 nan 8.360 nan 0.000 0.456 223 V N -2.833 116.950 119.914 -0.220 0.000 3.113 223 V HA 0.365 4.491 4.120 0.010 0.000 0.316 223 V C -0.126 175.757 176.094 -0.351 0.000 1.125 223 V CA -0.701 61.390 62.300 -0.349 0.000 1.026 223 V CB 2.058 33.548 31.823 -0.556 0.000 1.080 223 V HN -0.031 nan 8.190 nan 0.000 0.444 224 N N 0.431 118.938 118.700 -0.321 0.000 2.594 224 N HA 0.421 5.167 4.740 0.010 0.000 0.237 224 N C 0.194 175.637 175.510 -0.112 0.000 1.057 224 N CA 0.318 53.279 53.050 -0.148 0.000 0.883 224 N CB 0.714 39.171 38.487 -0.050 0.000 1.538 224 N HN 0.819 nan 8.380 nan 0.000 0.451 225 L N -2.873 118.235 121.223 -0.192 0.000 2.194 225 L HA 0.957 5.304 4.340 0.010 0.000 0.248 225 L C -0.063 176.702 176.870 -0.175 0.000 1.071 225 L CA -0.739 54.057 54.840 -0.074 0.000 0.901 225 L CB 1.667 43.645 42.059 -0.135 0.000 1.497 225 L HN 0.231 nan 8.230 nan 0.000 0.442 226 G N -0.172 108.602 108.800 -0.045 0.000 2.302 226 G HA2 0.114 4.081 3.960 0.010 0.000 0.276 226 G HA3 0.114 4.081 3.960 0.010 0.000 0.276 226 G C -1.115 173.841 174.900 0.094 0.000 1.316 226 G CA -0.464 44.604 45.100 -0.053 0.000 0.988 226 G HN 0.787 nan 8.290 nan 0.000 0.479 227 M N -0.050 119.589 119.600 0.064 0.000 2.291 227 M HA 0.848 5.335 4.480 0.010 0.000 0.324 227 M C 0.024 176.348 176.300 0.040 0.000 1.148 227 M CA -0.448 54.919 55.300 0.111 0.000 1.104 227 M CB 1.680 34.307 32.600 0.045 0.000 1.483 227 M HN 0.719 nan 8.290 nan 0.000 0.467 228 I N 0.008 120.568 120.570 -0.018 0.000 2.828 228 I HA 0.347 4.523 4.170 0.010 0.000 0.295 228 I C -1.863 174.261 176.117 0.012 0.000 1.459 228 I CA -0.490 60.753 61.300 -0.095 0.000 1.015 228 I CB 2.018 39.892 38.000 -0.210 0.000 1.345 228 I HN 0.648 nan 8.210 nan 0.000 0.449 229 W N 5.873 127.202 121.300 0.048 0.000 2.311 229 W HA 0.237 4.902 4.660 0.009 0.000 0.310 229 W C 1.363 177.840 176.519 -0.071 0.000 1.274 229 W CA -0.559 56.877 57.345 0.152 0.000 1.215 229 W CB 0.525 30.206 29.460 0.369 0.000 1.227 229 W HN 0.714 nan 8.180 nan 0.000 0.523 230 N N 0.966 119.699 118.700 0.055 0.000 2.094 230 N HA -0.200 4.546 4.740 0.010 0.000 0.191 230 N C 1.824 177.108 175.510 -0.378 0.000 1.023 230 N CA 1.615 54.534 53.050 -0.218 0.000 0.857 230 N CB -0.598 37.714 38.487 -0.291 0.000 1.013 230 N HN 0.497 nan 8.380 nan 0.000 0.426 231 G N 0.199 108.504 108.800 -0.825 0.000 2.450 231 G HA2 -0.247 3.719 3.960 0.010 0.000 0.220 231 G HA3 -0.247 3.719 3.960 0.010 0.000 0.220 231 G C 1.573 176.044 174.900 -0.715 0.000 1.130 231 G CA 0.979 45.207 45.100 -1.454 0.000 0.760 231 G HN 0.390 nan 8.290 nan 0.000 0.557 232 S N 1.085 116.556 115.700 -0.382 0.000 2.338 232 S HA 0.048 4.524 4.470 0.010 0.000 0.218 232 S C 2.822 177.381 174.600 -0.068 0.000 1.032 232 S CA 1.061 59.228 58.200 -0.055 0.000 0.999 232 S CB -0.538 62.735 63.200 0.121 0.000 0.905 232 S HN 0.571 nan 8.310 nan 0.000 0.439 233 A N 0.779 123.524 122.820 -0.125 0.000 2.032 233 A HA -0.140 4.186 4.320 0.010 0.000 0.221 233 A C 1.854 179.387 177.584 -0.083 0.000 1.165 233 A CA 1.464 53.402 52.037 -0.165 0.000 0.645 233 A CB -0.849 18.015 19.000 -0.225 0.000 0.807 233 A HN 0.528 nan 8.150 nan 0.000 0.453 234 F N 0.519 120.348 119.950 -0.201 0.000 2.146 234 F HA -0.114 4.418 4.527 0.008 0.000 0.298 234 F C 2.058 177.792 175.800 -0.110 0.000 1.096 234 F CA 1.946 59.852 58.000 -0.157 0.000 1.275 234 F CB -0.051 38.838 39.000 -0.185 0.000 1.008 234 F HN 0.024 nan 8.300 nan 0.000 0.480 235 V N 0.427 120.389 119.914 0.080 0.000 2.809 235 V HA -0.170 3.956 4.120 0.010 0.000 0.256 235 V C 2.565 178.611 176.094 -0.081 0.000 1.080 235 V CA 1.339 63.641 62.300 0.004 0.000 1.102 235 V CB -1.532 30.351 31.823 0.101 0.000 0.705 235 V HN 0.467 nan 8.190 nan 0.000 0.475 236 A N 0.248 123.016 122.820 -0.086 0.000 1.898 236 A HA -0.115 4.211 4.320 0.010 0.000 0.214 236 A C 2.411 179.918 177.584 -0.128 0.000 1.183 236 A CA 1.332 53.316 52.037 -0.088 0.000 0.622 236 A CB -0.401 18.541 19.000 -0.096 0.000 0.824 236 A HN 0.425 nan 8.150 nan 0.000 0.444 237 R N -1.060 119.331 120.500 -0.181 0.000 2.081 237 R HA -0.153 4.193 4.340 0.010 0.000 0.235 237 R C 2.400 178.555 176.300 -0.242 0.000 1.131 237 R CA 1.769 57.747 56.100 -0.203 0.000 0.960 237 R CB -0.238 29.925 30.300 -0.230 0.000 0.856 237 R HN 0.526 nan 8.270 nan 0.000 0.436 238 Q N -0.515 119.069 119.800 -0.361 0.000 2.291 238 Q HA -0.013 4.334 4.340 0.010 0.000 0.205 238 Q C 1.603 177.498 176.000 -0.174 0.000 0.970 238 Q CA 1.514 57.119 55.803 -0.330 0.000 0.876 238 Q CB 0.147 28.613 28.738 -0.453 0.000 0.935 238 Q HN 0.385 nan 8.270 nan 0.000 0.455 239 A N -1.811 120.928 122.820 -0.136 0.000 2.081 239 A HA 0.392 4.718 4.320 0.010 0.000 0.214 239 A C 1.512 179.059 177.584 -0.061 0.000 1.158 239 A CA 1.029 53.021 52.037 -0.075 0.000 0.724 239 A CB 0.054 19.025 19.000 -0.048 0.000 0.826 239 A HN 0.442 nan 8.150 nan 0.000 0.463 240 G N -2.467 106.288 108.800 -0.074 0.000 2.273 240 G HA2 -0.105 3.861 3.960 0.010 0.000 0.162 240 G HA3 -0.105 3.861 3.960 0.010 0.000 0.162 240 G C 0.191 175.062 174.900 -0.048 0.000 1.006 240 G CA 0.121 45.187 45.100 -0.056 0.000 0.704 240 G HN 0.464 nan 8.290 nan 0.000 0.487 241 T N 3.377 117.898 114.554 -0.054 0.000 2.738 241 T HA 0.501 4.857 4.350 0.010 0.000 0.298 241 T C -2.435 172.232 174.700 -0.055 0.000 0.962 241 T CA -1.057 61.020 62.100 -0.039 0.000 0.972 241 T CB 1.809 70.664 68.868 -0.021 0.000 0.928 241 T HN -0.007 nan 8.240 nan 0.000 0.474 242 P HA 0.103 nan 4.420 nan 0.000 0.229 242 P C -0.434 176.836 177.300 -0.051 0.000 1.485 242 P CA 0.209 63.283 63.100 -0.044 0.000 1.217 242 P CB -0.481 31.204 31.700 -0.024 0.000 1.852 243 I N 1.813 122.330 120.570 -0.088 0.000 2.390 243 I HA 0.251 4.427 4.170 0.010 0.000 0.283 243 I C -0.658 175.370 176.117 -0.149 0.000 1.016 243 I CA -0.832 60.391 61.300 -0.128 0.000 1.151 243 I CB 0.910 38.782 38.000 -0.213 0.000 1.293 243 I HN -0.085 nan 8.210 nan 0.000 0.458 244 D N 6.571 126.895 120.400 -0.127 0.000 2.264 244 D HA 0.210 4.857 4.640 0.010 0.000 0.249 244 D C -0.331 175.849 176.300 -0.201 0.000 1.070 244 D CA -0.136 53.783 54.000 -0.136 0.000 0.912 244 D CB 2.686 43.430 40.800 -0.094 0.000 1.193 244 D HN 0.160 nan 8.370 nan 0.000 0.427 245 V N 2.786 122.552 119.914 -0.248 0.000 2.270 245 V HA 0.085 4.212 4.120 0.010 0.000 0.263 245 V C 0.243 176.062 176.094 -0.458 0.000 1.066 245 V CA -0.653 61.410 62.300 -0.395 0.000 0.857 245 V CB 1.021 32.556 31.823 -0.480 0.000 1.099 245 V HN 0.380 nan 8.190 nan 0.000 0.476 246 V N 2.783 122.479 119.914 -0.364 0.000 2.530 246 V HA 0.466 4.592 4.120 0.010 0.000 0.282 246 V C -0.405 175.448 176.094 -0.402 0.000 1.048 246 V CA -0.692 61.440 62.300 -0.281 0.000 0.997 246 V CB 0.642 32.361 31.823 -0.174 0.000 0.987 246 V HN 0.755 nan 8.190 nan 0.000 0.477 247 W N 6.313 127.510 121.300 -0.172 0.000 2.311 247 W HA 0.486 5.152 4.660 0.009 0.000 0.310 247 W C -1.860 174.488 176.519 -0.285 0.000 1.274 247 W CA -1.932 55.288 57.345 -0.209 0.000 1.215 247 W CB 0.815 30.212 29.460 -0.105 0.000 1.227 247 W HN 0.522 nan 8.180 nan 0.000 0.523 248 P HA -0.026 nan 4.420 nan 0.000 0.276 248 P C 0.665 177.851 177.300 -0.190 0.000 1.235 248 P CA -0.067 62.755 63.100 -0.465 0.000 0.772 248 P CB 1.445 32.327 31.700 -1.362 0.000 0.871 249 K N 2.923 123.259 120.400 -0.106 0.000 2.304 249 K HA -0.210 4.116 4.320 0.010 0.000 0.204 249 K C 0.423 177.044 176.600 0.036 0.000 1.044 249 K CA 1.854 58.133 56.287 -0.013 0.000 0.932 249 K CB 0.090 32.589 32.500 -0.001 0.000 0.735 249 K HN 0.395 nan 8.250 nan 0.000 0.468 250 E N -1.280 118.958 120.200 0.064 0.000 2.474 250 E HA 0.154 4.511 4.350 0.010 0.000 0.195 250 E C 0.707 177.445 176.600 0.231 0.000 1.039 250 E CA 0.306 56.810 56.400 0.174 0.000 0.881 250 E CB 1.165 31.037 29.700 0.285 0.000 0.970 250 E HN 0.526 nan 8.360 nan 0.000 0.486 251 G N -0.402 108.516 108.800 0.197 0.000 2.033 251 G HA2 0.362 4.328 3.960 0.010 0.000 0.088 251 G HA3 0.362 4.328 3.960 0.010 0.000 0.088 251 G C -0.095 174.966 174.900 0.268 0.000 0.790 251 G CA -0.079 45.179 45.100 0.264 0.000 1.131 251 G HN 0.655 nan 8.290 nan 0.000 0.361 252 G N 0.004 108.992 108.800 0.313 0.000 3.393 252 G HA2 0.261 4.228 3.960 0.010 0.000 0.676 252 G HA3 0.261 4.228 3.960 0.010 0.000 0.676 252 G C -0.435 174.390 174.900 -0.124 0.000 1.224 252 G CA -0.223 44.985 45.100 0.180 0.000 1.109 252 G HN 1.060 nan 8.290 nan 0.000 0.519 253 I N 2.589 123.161 120.570 0.003 0.000 2.421 253 I HA 0.297 4.473 4.170 0.010 0.000 0.291 253 I C 0.127 176.044 176.117 -0.333 0.000 1.089 253 I CA -0.021 61.276 61.300 -0.004 0.000 1.354 253 I CB 0.096 38.226 38.000 0.217 0.000 1.413 253 I HN 0.272 nan 8.210 nan 0.000 0.513 254 F N 6.907 126.790 119.950 -0.111 0.000 2.421 254 F HA 0.524 5.057 4.527 0.009 0.000 0.337 254 F C 0.012 175.596 175.800 -0.360 0.000 1.105 254 F CA -0.505 57.159 58.000 -0.561 0.000 1.049 254 F CB 1.120 39.332 39.000 -1.313 0.000 1.139 254 F HN 0.439 nan 8.300 nan 0.000 0.479 255 W N 3.820 125.106 121.300 -0.023 0.000 3.167 255 W HA 0.683 5.349 4.660 0.009 0.000 0.324 255 W C -2.069 174.694 176.519 0.406 0.000 1.230 255 W CA -1.217 56.264 57.345 0.228 0.000 1.184 255 W CB 1.706 31.271 29.460 0.174 0.000 1.414 255 W HN 0.489 nan 8.180 nan 0.000 0.551 256 M N 2.915 123.005 119.600 0.816 0.000 2.327 256 M HA 0.281 4.767 4.480 0.010 0.000 0.298 256 M C -1.695 174.869 176.300 0.440 0.000 1.065 256 M CA -0.215 55.470 55.300 0.641 0.000 0.916 256 M CB 2.050 34.984 32.600 0.556 0.000 1.630 256 M HN 0.346 nan 8.290 nan 0.000 0.442 257 D N 2.764 123.381 120.400 0.363 0.000 2.193 257 D HA 0.496 5.142 4.640 0.010 0.000 0.244 257 D C -1.026 175.490 176.300 0.360 0.000 1.064 257 D CA 0.081 54.260 54.000 0.298 0.000 0.845 257 D CB 2.010 42.946 40.800 0.226 0.000 1.148 257 D HN 0.518 nan 8.370 nan 0.000 0.464 258 S N 1.076 116.982 115.700 0.345 0.000 2.568 258 S HA 0.563 5.040 4.470 0.010 0.000 0.302 258 S C 0.127 174.912 174.600 0.308 0.000 1.082 258 S CA -0.729 57.675 58.200 0.340 0.000 1.009 258 S CB 1.383 64.778 63.200 0.325 0.000 1.069 258 S HN 0.220 nan 8.310 nan 0.000 0.500 259 L N 1.621 123.000 121.223 0.260 0.000 2.456 259 L HA 0.810 5.156 4.340 0.010 0.000 0.257 259 L C 0.298 177.296 176.870 0.214 0.000 1.162 259 L CA -0.052 54.904 54.840 0.194 0.000 0.808 259 L CB 0.474 42.606 42.059 0.121 0.000 1.136 259 L HN 0.846 nan 8.230 nan 0.000 0.466 260 A N 1.368 124.310 122.820 0.203 0.000 2.590 260 A HA 0.645 4.971 4.320 0.010 0.000 0.296 260 A C -1.348 176.346 177.584 0.185 0.000 1.050 260 A CA -0.538 51.619 52.037 0.200 0.000 0.697 260 A CB 0.671 19.803 19.000 0.219 0.000 1.277 260 A HN 0.495 nan 8.150 nan 0.000 0.411 261 I N 1.980 122.650 120.570 0.166 0.000 2.331 261 I HA 0.358 4.534 4.170 0.010 0.000 0.292 261 I C -2.330 173.879 176.117 0.152 0.000 0.998 261 I CA -2.104 59.288 61.300 0.153 0.000 1.267 261 I CB 2.017 40.090 38.000 0.121 0.000 1.386 261 I HN 0.321 nan 8.210 nan 0.000 0.476 262 P HA 0.041 nan 4.420 nan 0.000 0.271 262 P C 0.493 177.862 177.300 0.115 0.000 1.216 262 P CA 0.034 63.204 63.100 0.117 0.000 0.771 262 P CB 1.095 32.857 31.700 0.103 0.000 0.864 263 A N 3.950 126.829 122.820 0.099 0.000 1.954 263 A HA -0.276 4.051 4.320 0.010 0.000 0.222 263 A C 1.205 178.842 177.584 0.088 0.000 1.199 263 A CA 2.144 54.238 52.037 0.094 0.000 0.657 263 A CB -1.284 17.759 19.000 0.072 0.000 0.823 263 A HN 0.696 nan 8.150 nan 0.000 0.463 264 N N -1.033 117.723 118.700 0.094 0.000 2.660 264 N HA 0.514 5.261 4.740 0.010 0.000 0.316 264 N C -0.370 175.231 175.510 0.152 0.000 1.774 264 N CA 0.169 53.281 53.050 0.103 0.000 0.946 264 N CB 0.580 39.118 38.487 0.085 0.000 1.322 264 N HN 0.532 nan 8.380 nan 0.000 0.492 265 A N 0.431 123.343 122.820 0.153 0.000 2.406 265 A HA 0.149 4.476 4.320 0.010 0.000 0.243 265 A C 1.066 178.713 177.584 0.106 0.000 1.082 265 A CA 0.137 52.284 52.037 0.183 0.000 0.786 265 A CB 0.469 19.570 19.000 0.168 0.000 1.029 265 A HN 0.319 nan 8.150 nan 0.000 0.495 266 K N 0.181 120.621 120.400 0.067 0.000 2.374 266 K HA 0.075 4.401 4.320 0.010 0.000 0.196 266 K C -0.083 176.543 176.600 0.044 0.000 1.023 266 K CA 0.532 56.828 56.287 0.014 0.000 1.103 266 K CB 0.030 32.488 32.500 -0.070 0.000 0.848 266 K HN 0.720 nan 8.250 nan 0.000 0.528 267 N N 1.201 119.946 118.700 0.076 0.000 2.716 267 N HA 0.062 4.808 4.740 0.010 0.000 0.245 267 N C 0.520 176.077 175.510 0.079 0.000 1.495 267 N CA -0.004 53.089 53.050 0.073 0.000 0.759 267 N CB 0.711 39.246 38.487 0.081 0.000 1.261 267 N HN -0.102 nan 8.380 nan 0.000 0.515 268 K N 0.653 121.093 120.400 0.068 0.000 2.001 268 K HA -0.113 4.213 4.320 0.010 0.000 0.208 268 K C 1.513 178.147 176.600 0.057 0.000 1.048 268 K CA 1.140 57.467 56.287 0.066 0.000 0.932 268 K CB 0.149 32.682 32.500 0.055 0.000 0.715 268 K HN 0.406 nan 8.250 nan 0.000 0.437 269 E N -0.630 119.598 120.200 0.048 0.000 2.267 269 E HA -0.166 4.190 4.350 0.010 0.000 0.197 269 E C 1.602 178.240 176.600 0.063 0.000 0.998 269 E CA 1.272 57.700 56.400 0.045 0.000 0.830 269 E CB -0.085 29.635 29.700 0.033 0.000 0.751 269 E HN 0.507 nan 8.360 nan 0.000 0.491 270 G N 0.114 108.958 108.800 0.074 0.000 2.453 270 G HA2 -0.041 3.925 3.960 0.010 0.000 0.215 270 G HA3 -0.041 3.925 3.960 0.010 0.000 0.215 270 G C 1.571 176.532 174.900 0.102 0.000 1.147 270 G CA 0.476 45.641 45.100 0.107 0.000 0.802 270 G HN 0.349 nan 8.290 nan 0.000 0.535 271 A N 0.870 123.730 122.820 0.068 0.000 1.930 271 A HA 0.147 4.473 4.320 0.010 0.000 0.217 271 A C 2.302 179.905 177.584 0.031 0.000 1.175 271 A CA 0.833 52.889 52.037 0.032 0.000 0.627 271 A CB -0.287 18.753 19.000 0.066 0.000 0.815 271 A HN 0.270 nan 8.150 nan 0.000 0.443 272 L N -0.122 121.137 121.223 0.060 0.000 2.046 272 L HA -0.187 4.159 4.340 0.010 0.000 0.208 272 L C 2.350 179.280 176.870 0.101 0.000 1.077 272 L CA 2.072 56.952 54.840 0.066 0.000 0.747 272 L CB -1.246 40.845 42.059 0.054 0.000 0.896 272 L HN 0.484 nan 8.230 nan 0.000 0.432 273 K N -0.300 120.186 120.400 0.142 0.000 2.009 273 K HA -0.223 4.103 4.320 0.010 0.000 0.210 273 K C 2.007 178.793 176.600 0.309 0.000 1.049 273 K CA 1.054 57.486 56.287 0.241 0.000 0.929 273 K CB -0.420 32.246 32.500 0.277 0.000 0.714 273 K HN 0.043 nan 8.250 nan 0.000 0.440 274 L N 1.781 123.075 121.223 0.119 0.000 2.042 274 L HA -0.139 4.208 4.340 0.010 0.000 0.210 274 L C 1.980 178.796 176.870 -0.091 0.000 1.076 274 L CA 1.520 56.180 54.840 -0.301 0.000 0.749 274 L CB -0.291 41.256 42.059 -0.854 0.000 0.893 274 L HN 0.191 nan 8.230 nan 0.000 0.432 275 I N -0.775 119.774 120.570 -0.035 0.000 2.286 275 I HA -0.319 3.857 4.170 0.010 0.000 0.248 275 I C 2.298 178.483 176.117 0.114 0.000 1.115 275 I CA 1.637 62.956 61.300 0.031 0.000 1.392 275 I CB -0.478 37.561 38.000 0.065 0.000 1.065 275 I HN 0.460 nan 8.210 nan 0.000 0.418 276 N N 0.462 119.250 118.700 0.147 0.000 2.300 276 N HA -0.173 4.573 4.740 0.010 0.000 0.179 276 N C 2.009 177.642 175.510 0.206 0.000 1.016 276 N CA 0.550 53.701 53.050 0.169 0.000 0.876 276 N CB 0.082 38.663 38.487 0.157 0.000 0.979 276 N HN 0.182 nan 8.380 nan 0.000 0.432 277 F N 1.518 121.531 119.950 0.105 0.000 2.095 277 F HA -0.133 4.399 4.527 0.009 0.000 0.298 277 F C 1.713 177.563 175.800 0.083 0.000 1.104 277 F CA 0.989 59.067 58.000 0.129 0.000 1.232 277 F CB -0.238 38.902 39.000 0.233 0.000 0.987 277 F HN 0.009 nan 8.300 nan 0.000 0.475 278 L N 0.278 121.602 121.223 0.168 0.000 2.456 278 L HA -0.083 4.263 4.340 0.010 0.000 0.224 278 L C 1.866 178.764 176.870 0.047 0.000 1.148 278 L CA 1.240 56.131 54.840 0.085 0.000 0.825 278 L CB -1.174 41.000 42.059 0.191 0.000 0.937 278 L HN 0.288 nan 8.230 nan 0.000 0.450 279 L N -1.391 119.863 121.223 0.052 0.000 2.567 279 L HA 0.069 4.416 4.340 0.010 0.000 0.225 279 L C 0.948 177.813 176.870 -0.008 0.000 1.119 279 L CA -0.147 54.720 54.840 0.045 0.000 0.871 279 L CB -0.083 42.034 42.059 0.095 0.000 1.036 279 L HN 0.048 nan 8.230 nan 0.000 0.459 280 R N 1.091 121.554 120.500 -0.062 0.000 2.449 280 R HA 0.026 4.372 4.340 0.010 0.000 0.296 280 R C -1.532 174.710 176.300 -0.098 0.000 1.047 280 R CA -1.284 54.763 56.100 -0.089 0.000 1.018 280 R CB 0.388 30.589 30.300 -0.166 0.000 0.962 280 R HN -0.101 nan 8.270 nan 0.000 0.428 281 P HA -0.203 nan 4.420 nan 0.000 0.218 281 P C 0.669 177.931 177.300 -0.063 0.000 1.148 281 P CA 1.211 64.279 63.100 -0.053 0.000 0.822 281 P CB 0.151 31.829 31.700 -0.037 0.000 0.784 282 D N -0.676 119.680 120.400 -0.074 0.000 2.117 282 D HA -0.098 4.549 4.640 0.010 0.000 0.198 282 D C 1.837 178.082 176.300 -0.093 0.000 0.982 282 D CA 1.055 55.014 54.000 -0.068 0.000 0.828 282 D CB -1.072 39.695 40.800 -0.055 0.000 0.967 282 D HN 0.031 nan 8.370 nan 0.000 0.464 283 V N 2.051 121.864 119.914 -0.169 0.000 2.237 283 V HA -0.236 3.890 4.120 0.010 0.000 0.245 283 V C 3.035 179.057 176.094 -0.122 0.000 1.046 283 V CA 2.070 64.236 62.300 -0.223 0.000 1.007 283 V CB -1.093 30.420 31.823 -0.516 0.000 0.638 283 V HN 0.381 nan 8.190 nan 0.000 0.445 284 A N -0.337 122.419 122.820 -0.107 0.000 1.859 284 A HA -0.336 3.991 4.320 0.010 0.000 0.218 284 A C 2.337 179.896 177.584 -0.043 0.000 1.209 284 A CA 2.484 54.484 52.037 -0.061 0.000 0.639 284 A CB -0.748 18.226 19.000 -0.043 0.000 0.835 284 A HN 0.401 nan 8.150 nan 0.000 0.450 285 K N -0.710 119.666 120.400 -0.039 0.000 2.059 285 K HA -0.254 4.072 4.320 0.010 0.000 0.212 285 K C 2.336 178.927 176.600 -0.015 0.000 1.050 285 K CA 2.107 58.378 56.287 -0.026 0.000 0.927 285 K CB -0.427 32.054 32.500 -0.031 0.000 0.714 285 K HN 0.716 nan 8.250 nan 0.000 0.447 286 Q N 0.202 119.991 119.800 -0.018 0.000 2.045 286 Q HA -0.158 4.188 4.340 0.010 0.000 0.206 286 Q C 2.082 178.094 176.000 0.020 0.000 0.991 286 Q CA 1.843 57.648 55.803 0.003 0.000 0.851 286 Q CB -0.128 28.610 28.738 0.001 0.000 0.911 286 Q HN 0.174 nan 8.270 nan 0.000 0.418 287 V N 0.379 120.301 119.914 0.012 0.000 2.548 287 V HA -0.162 3.964 4.120 0.010 0.000 0.249 287 V C 2.124 178.224 176.094 0.010 0.000 1.055 287 V CA 1.679 63.995 62.300 0.028 0.000 1.065 287 V CB -0.442 31.397 31.823 0.026 0.000 0.681 287 V HN 0.486 nan 8.190 nan 0.000 0.462 288 A N -0.594 122.214 122.820 -0.019 0.000 1.902 288 A HA -0.224 4.102 4.320 0.010 0.000 0.217 288 A C 2.052 179.595 177.584 -0.069 0.000 1.181 288 A CA 1.841 53.851 52.037 -0.045 0.000 0.623 288 A CB -0.522 18.471 19.000 -0.012 0.000 0.818 288 A HN 0.658 nan 8.150 nan 0.000 0.443 289 E N -0.674 119.517 120.200 -0.015 0.000 2.153 289 E HA -0.134 4.223 4.350 0.010 0.000 0.194 289 E C 2.007 178.664 176.600 0.095 0.000 0.988 289 E CA 1.644 58.057 56.400 0.022 0.000 0.811 289 E CB -0.254 29.476 29.700 0.050 0.000 0.746 289 E HN 0.716 nan 8.360 nan 0.000 0.466 290 T N 1.568 116.177 114.554 0.091 0.000 2.852 290 T HA -0.045 4.312 4.350 0.010 0.000 0.256 290 T C 2.218 177.025 174.700 0.179 0.000 1.038 290 T CA 1.018 63.210 62.100 0.153 0.000 1.141 290 T CB -0.228 68.712 68.868 0.120 0.000 0.869 290 T HN 0.306 nan 8.240 nan 0.000 0.439 291 I N -0.690 119.935 120.570 0.091 0.000 2.716 291 I HA 0.359 4.536 4.170 0.010 0.000 0.259 291 I C 2.010 178.066 176.117 -0.103 0.000 1.172 291 I CA 1.004 62.367 61.300 0.104 0.000 1.478 291 I CB -0.509 37.623 38.000 0.220 0.000 1.104 291 I HN 0.427 nan 8.210 nan 0.000 0.439 292 G N 0.633 109.191 108.800 -0.404 0.000 2.729 292 G HA2 -0.324 3.642 3.960 0.010 0.000 0.216 292 G HA3 -0.324 3.642 3.960 0.010 0.000 0.216 292 G C 0.082 174.623 174.900 -0.599 0.000 1.252 292 G CA 0.156 44.721 45.100 -0.892 0.000 0.751 292 G HN 0.420 nan 8.290 nan 0.000 0.527 293 Y N 3.609 123.695 120.300 -0.357 0.000 2.852 293 Y HA 0.318 4.875 4.550 0.011 0.000 0.343 293 Y C -1.489 174.091 175.900 -0.534 0.000 1.280 293 Y CA -0.324 57.525 58.100 -0.418 0.000 1.604 293 Y CB -0.186 38.143 38.460 -0.218 0.000 1.216 293 Y HN 0.170 nan 8.280 nan 0.000 0.541 294 P HA -0.046 nan 4.420 nan 0.000 0.264 294 P C -0.428 176.692 177.300 -0.301 0.000 1.179 294 P CA 0.279 62.895 63.100 -0.807 0.000 0.763 294 P CB 0.458 31.174 31.700 -1.639 0.000 0.806 295 T N 1.245 115.861 114.554 0.103 0.000 2.875 295 T HA 0.417 4.773 4.350 0.010 0.000 0.284 295 T C -1.964 172.961 174.700 0.376 0.000 0.995 295 T CA -1.952 60.257 62.100 0.181 0.000 1.060 295 T CB 1.309 70.231 68.868 0.090 0.000 0.967 295 T HN 0.281 nan 8.240 nan 0.000 0.476 296 P HA 0.163 nan 4.420 nan 0.000 0.249 296 P C -0.504 176.820 177.300 0.039 0.000 1.583 296 P CA -0.205 62.981 63.100 0.142 0.000 0.988 296 P CB 0.087 31.826 31.700 0.064 0.000 1.530 297 N N 0.975 119.709 118.700 0.058 0.000 2.417 297 N HA 0.109 4.855 4.740 0.010 0.000 0.274 297 N C 0.639 176.155 175.510 0.010 0.000 0.987 297 N CA -0.412 52.640 53.050 0.003 0.000 0.912 297 N CB 1.278 39.765 38.487 -0.001 0.000 1.177 297 N HN -0.221 nan 8.380 nan 0.000 0.490 298 L N 4.750 125.960 121.223 -0.021 0.000 2.023 298 L HA 0.102 4.449 4.340 0.010 0.000 0.205 298 L C 2.374 179.228 176.870 -0.027 0.000 1.073 298 L CA 1.925 56.752 54.840 -0.022 0.000 0.745 298 L CB -1.158 40.878 42.059 -0.039 0.000 0.900 298 L HN 0.774 nan 8.230 nan 0.000 0.435 299 A N -0.597 122.204 122.820 -0.031 0.000 1.903 299 A HA -0.294 4.033 4.320 0.010 0.000 0.219 299 A C 2.435 180.000 177.584 -0.032 0.000 1.191 299 A CA 2.525 54.544 52.037 -0.030 0.000 0.638 299 A CB -1.221 17.762 19.000 -0.028 0.000 0.823 299 A HN 0.518 nan 8.150 nan 0.000 0.451 300 A N -0.757 122.045 122.820 -0.029 0.000 1.858 300 A HA -0.169 4.157 4.320 0.010 0.000 0.216 300 A C 2.235 179.795 177.584 -0.040 0.000 1.190 300 A CA 1.806 53.825 52.037 -0.031 0.000 0.617 300 A CB -0.587 18.399 19.000 -0.023 0.000 0.827 300 A HN 0.549 nan 8.150 nan 0.000 0.443 301 R N -0.141 120.340 120.500 -0.032 0.000 2.185 301 R HA -0.215 4.131 4.340 0.010 0.000 0.247 301 R C 2.005 178.240 176.300 -0.109 0.000 1.159 301 R CA 1.996 58.053 56.100 -0.072 0.000 0.988 301 R CB -0.212 30.073 30.300 -0.025 0.000 0.871 301 R HN 0.576 nan 8.270 nan 0.000 0.458 302 K N -0.287 120.070 120.400 -0.072 0.000 2.001 302 K HA -0.063 4.264 4.320 0.010 0.000 0.208 302 K C 1.415 177.974 176.600 -0.069 0.000 1.048 302 K CA 0.904 57.150 56.287 -0.069 0.000 0.932 302 K CB 0.039 32.511 32.500 -0.048 0.000 0.715 302 K HN 0.094 nan 8.250 nan 0.000 0.437 303 L N 1.452 122.641 121.223 -0.057 0.000 2.675 303 L HA 0.067 4.413 4.340 0.010 0.000 0.239 303 L C 0.146 176.983 176.870 -0.056 0.000 1.151 303 L CA 0.278 55.089 54.840 -0.048 0.000 0.905 303 L CB -1.518 40.520 42.059 -0.035 0.000 1.057 303 L HN 0.147 nan 8.230 nan 0.000 0.435 304 L N 1.285 122.456 121.223 -0.086 0.000 2.513 304 L HA 0.011 4.358 4.340 0.010 0.000 0.272 304 L C 1.060 177.883 176.870 -0.079 0.000 1.187 304 L CA 0.104 54.883 54.840 -0.101 0.000 0.895 304 L CB 0.400 42.335 42.059 -0.207 0.000 1.147 304 L HN 0.387 nan 8.230 nan 0.000 0.483 305 S N 5.254 120.930 115.700 -0.041 0.000 2.575 305 S HA 0.057 4.534 4.470 0.010 0.000 0.295 305 S C -1.561 173.022 174.600 -0.027 0.000 1.267 305 S CA -0.835 57.353 58.200 -0.019 0.000 1.074 305 S CB 0.018 63.224 63.200 0.010 0.000 0.829 305 S HN 0.587 nan 8.310 nan 0.000 0.497 306 P HA -0.262 nan 4.420 nan 0.000 0.219 306 P C 1.475 178.772 177.300 -0.004 0.000 1.158 306 P CA 1.851 64.935 63.100 -0.026 0.000 0.895 306 P CB 0.062 31.753 31.700 -0.013 0.000 0.792 307 E N -0.622 119.591 120.200 0.022 0.000 2.058 307 E HA -0.176 4.181 4.350 0.010 0.000 0.194 307 E C 1.810 178.468 176.600 0.096 0.000 0.997 307 E CA 1.360 57.794 56.400 0.056 0.000 0.801 307 E CB -0.392 29.348 29.700 0.067 0.000 0.746 307 E HN -0.010 nan 8.360 nan 0.000 0.450 308 V N 0.784 120.755 119.914 0.095 0.000 2.453 308 V HA -0.180 3.946 4.120 0.010 0.000 0.247 308 V C 2.324 178.469 176.094 0.085 0.000 1.048 308 V CA 1.602 63.973 62.300 0.118 0.000 1.049 308 V CB -0.361 31.502 31.823 0.068 0.000 0.672 308 V HN 0.446 nan 8.190 nan 0.000 0.457 309 A N 1.095 123.871 122.820 -0.074 0.000 1.898 309 A HA -0.229 4.097 4.320 0.010 0.000 0.216 309 A C 2.168 179.727 177.584 -0.042 0.000 1.181 309 A CA 1.728 53.617 52.037 -0.246 0.000 0.620 309 A CB -0.776 18.057 19.000 -0.278 0.000 0.819 309 A HN 0.678 nan 8.150 nan 0.000 0.442 310 N N 0.781 119.485 118.700 0.007 0.000 2.289 310 N HA -0.175 4.572 4.740 0.010 0.000 0.184 310 N C -0.091 175.475 175.510 0.093 0.000 1.016 310 N CA 1.232 54.307 53.050 0.041 0.000 0.872 310 N CB -0.487 38.020 38.487 0.034 0.000 0.973 310 N HN 0.415 nan 8.380 nan 0.000 0.433 311 D N 1.448 121.930 120.400 0.136 0.000 2.402 311 D HA -0.047 4.599 4.640 0.010 0.000 0.268 311 D C 1.266 177.675 176.300 0.181 0.000 1.294 311 D CA 0.071 54.167 54.000 0.161 0.000 0.945 311 D CB 0.615 41.527 40.800 0.186 0.000 1.112 311 D HN 0.127 nan 8.370 nan 0.000 0.517 312 K N 2.454 122.952 120.400 0.163 0.000 2.283 312 K HA -0.134 4.192 4.320 0.010 0.000 0.202 312 K C 1.313 178.109 176.600 0.326 0.000 1.048 312 K CA 1.482 57.884 56.287 0.192 0.000 0.948 312 K CB -0.018 32.581 32.500 0.165 0.000 0.742 312 K HN 0.617 nan 8.250 nan 0.000 0.458 313 T N -0.657 114.068 114.554 0.285 0.000 2.896 313 T HA -0.018 4.338 4.350 0.010 0.000 0.263 313 T C 2.171 176.972 174.700 0.168 0.000 1.050 313 T CA 0.594 62.867 62.100 0.289 0.000 1.140 313 T CB -0.172 68.693 68.868 -0.003 0.000 0.877 313 T HN 0.098 nan 8.240 nan 0.000 0.457 314 L N -1.136 120.082 121.223 -0.008 0.000 2.022 314 L HA 0.185 4.531 4.340 0.010 0.000 0.204 314 L C 0.596 177.176 176.870 -0.484 0.000 1.076 314 L CA 0.798 55.444 54.840 -0.324 0.000 0.749 314 L CB -0.262 41.566 42.059 -0.385 0.000 0.903 314 L HN 0.221 nan 8.230 nan 0.000 0.439 315 Y N 1.341 121.617 120.300 -0.040 0.000 2.931 315 Y HA 0.272 4.827 4.550 0.009 0.000 0.330 315 Y C -2.040 173.876 175.900 0.026 0.000 1.115 315 Y CA -3.064 55.026 58.100 -0.016 0.000 1.283 315 Y CB -0.316 38.139 38.460 -0.008 0.000 1.215 315 Y HN 0.042 nan 8.280 nan 0.000 0.534 316 P HA 0.037 nan 4.420 nan 0.000 0.272 316 P C -0.645 176.623 177.300 -0.054 0.000 1.223 316 P CA -0.367 62.703 63.100 -0.050 0.000 0.784 316 P CB 1.406 32.933 31.700 -0.289 0.000 0.923 317 D N 0.339 120.681 120.400 -0.097 0.000 2.341 317 D HA 0.266 4.912 4.640 0.010 0.000 0.245 317 D C 1.326 177.559 176.300 -0.111 0.000 1.106 317 D CA -0.746 53.213 54.000 -0.068 0.000 0.905 317 D CB 0.256 41.020 40.800 -0.059 0.000 1.202 317 D HN 0.317 nan 8.370 nan 0.000 0.426 318 A N 1.298 124.073 122.820 -0.074 0.000 2.194 318 A HA -0.275 4.051 4.320 0.010 0.000 0.220 318 A C 1.907 179.440 177.584 -0.085 0.000 1.162 318 A CA 1.487 53.475 52.037 -0.083 0.000 0.674 318 A CB -0.853 18.116 19.000 -0.052 0.000 0.789 318 A HN 0.798 nan 8.150 nan 0.000 0.470 319 E N 0.326 120.476 120.200 -0.083 0.000 2.051 319 E HA -0.207 4.149 4.350 0.010 0.000 0.192 319 E C 2.098 178.640 176.600 -0.097 0.000 0.991 319 E CA 2.129 58.487 56.400 -0.071 0.000 0.799 319 E CB -0.274 29.389 29.700 -0.061 0.000 0.748 319 E HN 0.718 nan 8.360 nan 0.000 0.449 320 T N 0.053 114.505 114.554 -0.171 0.000 2.809 320 T HA -0.087 4.270 4.350 0.010 0.000 0.260 320 T C 2.282 176.882 174.700 -0.167 0.000 1.039 320 T CA 1.205 63.167 62.100 -0.229 0.000 1.141 320 T CB -0.851 67.704 68.868 -0.522 0.000 0.869 320 T HN 0.409 nan 8.240 nan 0.000 0.437 321 I N -0.761 119.655 120.570 -0.257 0.000 2.850 321 I HA 0.049 4.225 4.170 0.010 0.000 0.266 321 I C 2.001 178.052 176.117 -0.111 0.000 1.257 321 I CA 1.193 62.277 61.300 -0.360 0.000 1.465 321 I CB -0.413 37.131 38.000 -0.760 0.000 1.091 321 I HN 0.135 nan 8.210 nan 0.000 0.467 322 K N 1.012 121.389 120.400 -0.039 0.000 2.314 322 K HA 0.049 4.376 4.320 0.010 0.000 0.198 322 K C 1.190 177.830 176.600 0.067 0.000 1.045 322 K CA 0.670 56.973 56.287 0.026 0.000 0.988 322 K CB 0.034 32.537 32.500 0.005 0.000 0.783 322 K HN 0.353 nan 8.250 nan 0.000 0.484 323 N N 0.047 118.784 118.700 0.061 0.000 2.353 323 N HA 0.008 4.754 4.740 0.010 0.000 0.185 323 N C 0.270 175.880 175.510 0.167 0.000 1.098 323 N CA -0.035 53.069 53.050 0.091 0.000 0.872 323 N CB 0.706 39.226 38.487 0.054 0.000 0.970 323 N HN 0.096 nan 8.380 nan 0.000 0.467 324 G N -0.360 108.585 108.800 0.242 0.000 2.502 324 G HA2 0.355 4.322 3.960 0.010 0.000 0.305 324 G HA3 0.355 4.322 3.960 0.010 0.000 0.305 324 G C -0.921 174.204 174.900 0.374 0.000 1.190 324 G CA -0.311 45.047 45.100 0.430 0.000 0.933 324 G HN 0.137 nan 8.290 nan 0.000 0.503 325 E N -0.864 119.563 120.200 0.379 0.000 2.288 325 E HA 0.377 4.733 4.350 0.010 0.000 0.268 325 E C -1.456 175.319 176.600 0.291 0.000 0.885 325 E CA -0.879 55.716 56.400 0.325 0.000 0.767 325 E CB 1.812 31.665 29.700 0.255 0.000 1.220 325 E HN 0.440 nan 8.360 nan 0.000 0.427 326 W N 1.962 123.437 121.300 0.291 0.000 2.438 326 W HA 0.269 4.935 4.660 0.010 0.000 0.324 326 W C 0.065 176.711 176.519 0.211 0.000 1.119 326 W CA -0.321 57.200 57.345 0.294 0.000 1.221 326 W CB 1.271 30.860 29.460 0.215 0.000 1.253 326 W HN 0.345 nan 8.180 nan 0.000 0.555 327 Q N 3.349 123.389 119.800 0.398 0.000 2.323 327 Q HA 0.153 4.499 4.340 0.010 0.000 0.257 327 Q C -0.079 176.020 176.000 0.166 0.000 1.022 327 Q CA 0.148 56.042 55.803 0.152 0.000 0.919 327 Q CB 0.443 29.167 28.738 -0.024 0.000 1.220 327 Q HN 0.468 nan 8.270 nan 0.000 0.427 328 N N 1.391 120.140 118.700 0.083 0.000 2.525 328 N HA 0.152 4.898 4.740 0.010 0.000 0.288 328 N C -0.850 174.708 175.510 0.080 0.000 1.242 328 N CA -0.627 52.505 53.050 0.137 0.000 0.905 328 N CB 1.265 39.852 38.487 0.166 0.000 1.258 328 N HN 0.548 nan 8.380 nan 0.000 0.551 329 D N 0.926 121.410 120.400 0.139 0.000 2.455 329 D HA 0.017 4.663 4.640 0.010 0.000 0.241 329 D C 0.777 177.107 176.300 0.050 0.000 1.138 329 D CA -0.008 54.048 54.000 0.094 0.000 0.877 329 D CB 1.123 41.965 40.800 0.071 0.000 1.187 329 D HN 0.294 nan 8.370 nan 0.000 0.451 330 V N 0.898 120.826 119.914 0.024 0.000 3.528 330 V HA 0.428 4.555 4.120 0.010 0.000 0.294 330 V C 1.193 177.317 176.094 0.051 0.000 1.404 330 V CA 0.520 62.861 62.300 0.068 0.000 1.065 330 V CB -0.446 31.471 31.823 0.157 0.000 0.904 330 V HN 0.873 nan 8.190 nan 0.000 0.435 331 G N 1.128 109.930 108.800 0.004 0.000 2.562 331 G HA2 -0.054 3.913 3.960 0.010 0.000 0.250 331 G HA3 -0.054 3.913 3.960 0.010 0.000 0.250 331 G C 0.948 175.828 174.900 -0.033 0.000 1.269 331 G CA 0.178 45.267 45.100 -0.017 0.000 0.919 331 G HN 1.520 nan 8.290 nan 0.000 0.574 332 A N -0.362 122.440 122.820 -0.030 0.000 2.234 332 A HA 0.372 4.698 4.320 0.010 0.000 0.216 332 A C 2.636 180.198 177.584 -0.037 0.000 1.167 332 A CA 2.549 54.562 52.037 -0.040 0.000 0.698 332 A CB -0.715 18.265 19.000 -0.035 0.000 0.779 332 A HN 2.315 nan 8.150 nan 0.000 0.475 333 A N 0.100 122.914 122.820 -0.011 0.000 2.208 333 A HA 0.140 4.466 4.320 0.010 0.000 0.209 333 A C 2.218 179.834 177.584 0.054 0.000 1.161 333 A CA 1.233 53.265 52.037 -0.009 0.000 0.782 333 A CB -0.631 18.383 19.000 0.022 0.000 0.816 333 A HN 0.868 nan 8.150 nan 0.000 0.477 334 S N 0.073 115.807 115.700 0.057 0.000 2.447 334 S HA -0.126 4.351 4.470 0.010 0.000 0.233 334 S C 1.877 176.492 174.600 0.024 0.000 1.006 334 S CA 1.347 59.594 58.200 0.079 0.000 0.957 334 S CB -0.560 62.608 63.200 -0.054 0.000 0.773 334 S HN 0.497 nan 8.310 nan 0.000 0.507 335 S N 3.068 118.745 115.700 -0.037 0.000 2.348 335 S HA -0.006 4.471 4.470 0.010 0.000 0.221 335 S C 1.849 176.378 174.600 -0.118 0.000 1.033 335 S CA 1.518 59.677 58.200 -0.068 0.000 1.010 335 S CB -0.748 62.402 63.200 -0.083 0.000 0.891 335 S HN 0.564 nan 8.310 nan 0.000 0.442 336 I N 0.211 120.673 120.570 -0.181 0.000 2.208 336 I HA -0.248 3.929 4.170 0.010 0.000 0.245 336 I C 2.312 178.215 176.117 -0.358 0.000 1.097 336 I CA 1.670 62.771 61.300 -0.331 0.000 1.363 336 I CB -0.634 37.146 38.000 -0.368 0.000 1.051 336 I HN 0.213 nan 8.210 nan 0.000 0.413 337 Y N 1.361 121.480 120.300 -0.302 0.000 2.089 337 Y HA -0.238 4.319 4.550 0.011 0.000 0.282 337 Y C 2.753 178.455 175.900 -0.330 0.000 1.139 337 Y CA 1.483 59.280 58.100 -0.506 0.000 1.123 337 Y CB -0.556 37.656 38.460 -0.415 0.000 0.980 337 Y HN 0.071 nan 8.280 nan 0.000 0.493 338 E N 0.118 120.327 120.200 0.014 0.000 2.070 338 E HA -0.224 4.132 4.350 0.010 0.000 0.197 338 E C 2.132 178.771 176.600 0.065 0.000 1.004 338 E CA 1.358 57.793 56.400 0.059 0.000 0.805 338 E CB -0.456 29.275 29.700 0.052 0.000 0.744 338 E HN 0.409 nan 8.360 nan 0.000 0.451 339 E N -0.188 119.989 120.200 -0.037 0.000 2.051 339 E HA -0.180 4.176 4.350 0.010 0.000 0.192 339 E C 1.937 178.525 176.600 -0.020 0.000 0.991 339 E CA 0.905 57.260 56.400 -0.075 0.000 0.799 339 E CB -0.220 29.367 29.700 -0.189 0.000 0.748 339 E HN 0.299 nan 8.360 nan 0.000 0.449 340 Y N -0.400 119.834 120.300 -0.111 0.000 2.293 340 Y HA -0.192 4.364 4.550 0.010 0.000 0.291 340 Y C 2.216 178.217 175.900 0.169 0.000 1.137 340 Y CA 0.830 58.854 58.100 -0.127 0.000 1.202 340 Y CB -0.914 37.485 38.460 -0.101 0.000 0.990 340 Y HN 0.198 nan 8.280 nan 0.000 0.537 341 Y N 0.596 121.084 120.300 0.314 0.000 2.163 341 Y HA -0.263 4.293 4.550 0.010 0.000 0.288 341 Y C 2.507 178.496 175.900 0.148 0.000 1.136 341 Y CA 1.913 60.215 58.100 0.337 0.000 1.147 341 Y CB -0.476 38.129 38.460 0.242 0.000 0.987 341 Y HN 0.022 nan 8.280 nan 0.000 0.509 342 Q N 0.696 120.565 119.800 0.114 0.000 2.030 342 Q HA -0.212 4.135 4.340 0.010 0.000 0.204 342 Q C 2.275 178.250 176.000 -0.042 0.000 0.986 342 Q CA 2.178 57.966 55.803 -0.025 0.000 0.843 342 Q CB -0.479 28.274 28.738 0.025 0.000 0.904 342 Q HN 0.315 nan 8.270 nan 0.000 0.420 343 K N 0.206 120.630 120.400 0.041 0.000 2.044 343 K HA -0.175 4.152 4.320 0.010 0.000 0.210 343 K C 1.848 178.506 176.600 0.096 0.000 1.049 343 K CA 1.422 57.754 56.287 0.076 0.000 0.927 343 K CB -0.908 31.666 32.500 0.123 0.000 0.713 343 K HN 0.265 nan 8.250 nan 0.000 0.443 344 L N 0.858 122.163 121.223 0.136 0.000 2.013 344 L HA -0.213 4.133 4.340 0.010 0.000 0.212 344 L C 2.018 178.838 176.870 -0.083 0.000 1.073 344 L CA 1.944 56.852 54.840 0.114 0.000 0.753 344 L CB -0.397 41.740 42.059 0.129 0.000 0.890 344 L HN 0.156 nan 8.230 nan 0.000 0.432 345 K N -0.576 119.653 120.400 -0.284 0.000 2.007 345 K HA -0.046 4.280 4.320 0.010 0.000 0.206 345 K C 2.099 178.604 176.600 -0.159 0.000 1.047 345 K CA 1.325 57.401 56.287 -0.351 0.000 0.937 345 K CB -0.560 31.597 32.500 -0.572 0.000 0.718 345 K HN 0.478 nan 8.250 nan 0.000 0.438 346 A N 1.372 124.122 122.820 -0.116 0.000 1.858 346 A HA -0.113 4.214 4.320 0.010 0.000 0.216 346 A C 2.461 180.032 177.584 -0.022 0.000 1.190 346 A CA 2.214 54.216 52.037 -0.058 0.000 0.617 346 A CB -1.325 17.650 19.000 -0.041 0.000 0.827 346 A HN 0.417 nan 8.150 nan 0.000 0.443 347 G N 0.205 109.007 108.800 0.002 0.000 2.514 347 G HA2 -0.225 3.741 3.960 0.010 0.000 0.217 347 G HA3 -0.225 3.741 3.960 0.010 0.000 0.217 347 G C 1.241 176.144 174.900 0.005 0.000 1.198 347 G CA 0.873 45.984 45.100 0.019 0.000 0.780 347 G HN 0.649 nan 8.290 nan 0.000 0.565 348 R N 0.000 120.501 120.500 0.002 0.000 2.786 348 R HA 0.000 4.346 4.340 0.010 0.000 0.208 348 R CA 0.000 56.100 56.100 0.001 0.000 0.921 348 R CB 0.000 30.308 30.300 0.013 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535