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 2qjm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKITAARVII TCPGRNFVTL KIETDQGVYG IGDATLNGRE LSVVAYLQEH DATA SEQUENCE VAPCLIGMDP RRIEDIWQYV YRGAYWRRGP VTMRAIAAVD MALWDIKAKM DATA SEQUENCE AGMPLYQLLG GRSRDGIMVY GHANGSDIAE TVEAVGHYID MGYKAIRAQT DATA SEQUENCE GVPGIXXXXX XXXXXXXXXX XXXSLPSVTG WDTRKALNYV PKLFEELRKT DATA SEQUENCE YGFDHHLLHD GHHRYTPQEA ANLGKMLEPY QLFWLEDCTP AENQEAFRLV DATA SEQUENCE RQHTVTPLAV GEIFNTIWDA EDLIQNQLID YIRATVVGAG GLTHLRRIAD DATA SEQUENCE LASLYQVRTG CHGATDLSPV TMGCALHFDT WVPNFGIQEY MRHTEETDAV DATA SEQUENCE FPHDYWFEKG ELFVGETPGH GVDIDEELAA KYPYKPAYLP VARLEDGTMW DATA SEQUENCE NW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 1.048 121.439 120.400 -0.014 0.000 2.482 2 K HA 0.736 5.057 4.320 0.001 0.000 0.257 2 K C -1.366 175.229 176.600 -0.009 0.000 0.969 2 K CA -0.811 55.466 56.287 -0.017 0.000 0.842 2 K CB 3.023 35.513 32.500 -0.016 0.000 1.359 2 K HN 0.641 nan 8.250 nan 0.000 0.441 3 I N 2.145 122.708 120.570 -0.012 0.000 2.416 3 I HA -0.011 4.159 4.170 0.001 0.000 0.288 3 I C 1.255 177.374 176.117 0.003 0.000 1.051 3 I CA 0.113 61.414 61.300 0.000 0.000 1.375 3 I CB 1.037 39.035 38.000 -0.003 0.000 1.407 3 I HN 0.859 nan 8.210 nan 0.000 0.516 4 T N 1.936 116.497 114.554 0.012 0.000 3.014 4 T HA 0.500 4.850 4.350 0.001 0.000 0.250 4 T C 0.397 175.103 174.700 0.010 0.000 1.060 4 T CA -0.004 62.102 62.100 0.009 0.000 1.040 4 T CB 0.486 69.361 68.868 0.013 0.000 0.971 4 T HN 0.661 nan 8.240 nan 0.000 0.497 5 A N 0.121 122.951 122.820 0.017 0.000 2.605 5 A HA 0.810 5.130 4.320 0.001 0.000 0.294 5 A C -1.478 176.122 177.584 0.027 0.000 1.062 5 A CA -0.582 51.465 52.037 0.016 0.000 0.682 5 A CB 0.839 19.844 19.000 0.009 0.000 1.278 5 A HN 0.942 nan 8.150 nan 0.000 0.410 6 A N 1.960 124.796 122.820 0.027 0.000 2.855 6 A HA 0.654 4.975 4.320 0.001 0.000 0.313 6 A C -0.221 177.386 177.584 0.038 0.000 1.173 6 A CA -0.438 51.624 52.037 0.042 0.000 0.753 6 A CB 0.424 19.453 19.000 0.049 0.000 1.200 6 A HN 0.721 nan 8.150 nan 0.000 0.442 7 R N 0.456 120.976 120.500 0.034 0.000 2.536 7 R HA 0.644 4.984 4.340 0.001 0.000 0.279 7 R C -0.855 175.474 176.300 0.048 0.000 1.001 7 R CA -0.659 55.458 56.100 0.029 0.000 1.027 7 R CB 1.951 32.257 30.300 0.010 0.000 1.096 7 R HN 0.325 nan 8.270 nan 0.000 0.502 8 V N 4.129 124.070 119.914 0.045 0.000 2.384 8 V HA 0.309 4.429 4.120 0.001 0.000 0.287 8 V C -0.487 175.643 176.094 0.060 0.000 1.020 8 V CA -0.677 61.660 62.300 0.062 0.000 0.850 8 V CB 1.393 33.247 31.823 0.052 0.000 0.987 8 V HN 0.493 nan 8.190 nan 0.000 0.436 9 I N 6.305 126.928 120.570 0.088 0.000 2.377 9 I HA 0.497 4.667 4.170 0.001 0.000 0.293 9 I C -0.114 176.083 176.117 0.133 0.000 0.987 9 I CA -0.123 61.233 61.300 0.092 0.000 1.185 9 I CB 1.586 39.640 38.000 0.089 0.000 1.341 9 I HN 0.403 nan 8.210 nan 0.000 0.455 10 I N 4.935 125.576 120.570 0.118 0.000 2.404 10 I HA 0.605 4.775 4.170 0.001 0.000 0.293 10 I C 0.034 176.268 176.117 0.195 0.000 0.992 10 I CA -0.335 61.059 61.300 0.156 0.000 1.149 10 I CB 2.011 40.065 38.000 0.090 0.000 1.315 10 I HN 0.517 nan 8.210 nan 0.000 0.446 11 T N 3.976 118.691 114.554 0.268 0.000 2.853 11 T HA 0.358 4.709 4.350 0.001 0.000 0.311 11 T C -1.658 173.219 174.700 0.295 0.000 1.307 11 T CA -0.404 61.863 62.100 0.278 0.000 1.019 11 T CB 1.706 70.727 68.868 0.256 0.000 1.264 11 T HN 0.719 nan 8.240 nan 0.000 0.497 12 C N 6.080 125.531 119.300 0.251 0.000 3.495 12 C HA 0.558 5.019 4.460 0.001 0.000 0.201 12 C C -2.409 172.609 174.990 0.047 0.000 1.408 12 C CA -1.359 57.734 59.018 0.126 0.000 1.367 12 C CB 0.159 27.928 27.740 0.048 0.000 1.845 12 C HN 0.653 nan 8.230 nan 0.000 0.500 13 P HA 0.322 nan 4.420 nan 0.000 0.212 13 P C 0.841 178.034 177.300 -0.179 0.000 1.816 13 P CA 1.127 63.924 63.100 -0.506 0.000 0.944 13 P CB -0.097 31.287 31.700 -0.527 0.000 1.896 14 G N 1.145 109.887 108.800 -0.097 0.000 2.545 14 G HA2 -0.128 3.832 3.960 0.001 0.000 0.195 14 G HA3 -0.128 3.832 3.960 0.001 0.000 0.195 14 G C 0.069 174.931 174.900 -0.063 0.000 1.009 14 G CA -0.069 45.011 45.100 -0.033 0.000 0.703 14 G HN 0.677 nan 8.290 nan 0.000 0.479 15 R N -0.801 119.620 120.500 -0.132 0.000 2.774 15 R HA 0.485 4.825 4.340 0.001 0.000 0.279 15 R C -1.463 174.578 176.300 -0.432 0.000 1.022 15 R CA -0.925 55.005 56.100 -0.284 0.000 0.855 15 R CB -0.247 29.847 30.300 -0.343 0.000 1.279 15 R HN 0.018 nan 8.270 nan 0.000 0.485 16 N N 0.449 118.919 118.700 -0.384 0.000 2.492 16 N HA 0.276 5.016 4.740 0.001 0.000 0.262 16 N C -1.203 174.054 175.510 -0.421 0.000 1.202 16 N CA 0.536 53.452 53.050 -0.223 0.000 0.926 16 N CB 0.207 38.684 38.487 -0.016 0.000 1.078 16 N HN 0.286 nan 8.380 nan 0.000 0.454 17 F N 0.187 120.243 119.950 0.177 0.000 2.574 17 F HA 0.315 4.843 4.527 0.001 0.000 0.313 17 F C -0.210 175.702 175.800 0.187 0.000 1.130 17 F CA -0.839 57.258 58.000 0.162 0.000 0.936 17 F CB 1.384 40.510 39.000 0.211 0.000 1.219 17 F HN -0.008 nan 8.300 nan 0.000 0.445 18 V N 2.499 122.616 119.914 0.337 0.000 2.459 18 V HA 0.733 4.854 4.120 0.001 0.000 0.295 18 V C -0.381 175.847 176.094 0.224 0.000 1.029 18 V CA -0.445 61.996 62.300 0.235 0.000 0.874 18 V CB 2.042 33.955 31.823 0.150 0.000 0.985 18 V HN 0.829 nan 8.190 nan 0.000 0.438 19 T N 5.405 120.093 114.554 0.222 0.000 2.893 19 T HA 0.631 4.982 4.350 0.001 0.000 0.293 19 T C -0.989 173.812 174.700 0.168 0.000 1.027 19 T CA -0.428 61.800 62.100 0.214 0.000 0.988 19 T CB 1.884 70.944 68.868 0.320 0.000 1.043 19 T HN 0.441 nan 8.240 nan 0.000 0.461 20 L N 2.407 123.726 121.223 0.160 0.000 2.317 20 L HA 0.724 5.064 4.340 0.001 0.000 0.281 20 L C -0.485 176.474 176.870 0.149 0.000 1.024 20 L CA -0.385 54.538 54.840 0.138 0.000 0.810 20 L CB 1.201 43.341 42.059 0.135 0.000 1.240 20 L HN 0.573 nan 8.230 nan 0.000 0.427 21 K N 5.726 126.194 120.400 0.114 0.000 2.502 21 K HA 0.492 4.812 4.320 0.001 0.000 0.254 21 K C -1.491 175.166 176.600 0.095 0.000 0.947 21 K CA -0.655 55.698 56.287 0.110 0.000 0.834 21 K CB 0.980 33.500 32.500 0.033 0.000 1.112 21 K HN 0.538 nan 8.250 nan 0.000 0.427 22 I N 4.294 124.944 120.570 0.133 0.000 2.304 22 I HA 0.227 4.397 4.170 0.001 0.000 0.291 22 I C 0.052 176.249 176.117 0.132 0.000 1.018 22 I CA -0.312 61.053 61.300 0.109 0.000 1.260 22 I CB 1.130 39.191 38.000 0.102 0.000 1.390 22 I HN 0.676 nan 8.210 nan 0.000 0.475 23 E N 4.205 124.460 120.200 0.091 0.000 2.214 23 E HA 0.560 4.910 4.350 0.001 0.000 0.274 23 E C 0.003 176.647 176.600 0.074 0.000 0.977 23 E CA -0.593 55.870 56.400 0.104 0.000 0.827 23 E CB 2.098 31.829 29.700 0.051 0.000 1.130 23 E HN 0.668 nan 8.360 nan 0.000 0.394 24 T N -2.187 112.413 114.554 0.077 0.000 2.883 24 T HA 0.206 4.556 4.350 0.001 0.000 0.284 24 T C 0.205 174.926 174.700 0.036 0.000 1.041 24 T CA -0.860 61.266 62.100 0.043 0.000 1.007 24 T CB 1.108 69.995 68.868 0.031 0.000 1.220 24 T HN 0.482 nan 8.240 nan 0.000 0.552 25 D N -0.928 119.484 120.400 0.020 0.000 2.370 25 D HA 0.122 4.762 4.640 0.001 0.000 0.230 25 D C 0.796 177.104 176.300 0.013 0.000 1.143 25 D CA -0.054 53.956 54.000 0.015 0.000 0.834 25 D CB 0.278 41.082 40.800 0.007 0.000 0.944 25 D HN 0.435 nan 8.370 nan 0.000 0.504 26 Q N -0.569 119.242 119.800 0.017 0.000 2.135 26 Q HA 0.367 4.707 4.340 0.001 0.000 0.222 26 Q C 1.223 177.233 176.000 0.017 0.000 0.808 26 Q CA 0.422 56.231 55.803 0.010 0.000 1.049 26 Q CB 0.733 29.471 28.738 -0.001 0.000 1.168 26 Q HN 0.278 nan 8.270 nan 0.000 0.483 27 G N -0.246 108.577 108.800 0.037 0.000 3.444 27 G HA2 -0.341 3.620 3.960 0.001 0.000 0.222 27 G HA3 -0.341 3.620 3.960 0.001 0.000 0.222 27 G C 0.275 175.225 174.900 0.083 0.000 1.358 27 G CA 0.107 45.242 45.100 0.058 0.000 0.880 27 G HN 0.512 nan 8.290 nan 0.000 0.555 28 V N 2.669 122.594 119.914 0.018 0.000 2.928 28 V HA 0.471 4.592 4.120 0.001 0.000 0.307 28 V C 0.305 176.420 176.094 0.036 0.000 1.105 28 V CA 1.079 63.347 62.300 -0.053 0.000 1.223 28 V CB 0.286 32.061 31.823 -0.081 0.000 0.930 28 V HN 1.527 nan 8.190 nan 0.000 0.499 29 Y N 3.123 123.425 120.300 0.004 0.000 2.615 29 Y HA 0.912 5.462 4.550 0.001 0.000 0.341 29 Y C -0.181 175.727 175.900 0.012 0.000 1.089 29 Y CA -0.905 57.203 58.100 0.013 0.000 1.049 29 Y CB 1.450 39.925 38.460 0.025 0.000 1.296 29 Y HN 0.842 nan 8.280 nan 0.000 0.470 30 G N 1.049 110.022 108.800 0.288 0.000 2.612 30 G HA2 0.662 4.622 3.960 0.001 0.000 0.298 30 G HA3 0.662 4.622 3.960 0.001 0.000 0.298 30 G C -1.763 173.310 174.900 0.289 0.000 1.336 30 G CA -1.063 44.153 45.100 0.194 0.000 0.953 30 G HN 1.181 nan 8.290 nan 0.000 0.482 31 I N -0.941 119.819 120.570 0.316 0.000 2.730 31 I HA 0.956 5.127 4.170 0.001 0.000 0.298 31 I C -0.034 176.313 176.117 0.383 0.000 1.089 31 I CA -1.158 60.348 61.300 0.342 0.000 1.041 31 I CB 2.577 40.799 38.000 0.371 0.000 1.235 31 I HN 0.745 nan 8.210 nan 0.000 0.423 32 G N 2.442 111.399 108.800 0.260 0.000 2.619 32 G HA2 0.437 4.397 3.960 0.001 0.000 0.296 32 G HA3 0.437 4.397 3.960 0.001 0.000 0.296 32 G C -2.114 172.867 174.900 0.135 0.000 1.334 32 G CA -0.433 44.787 45.100 0.201 0.000 0.934 32 G HN 0.728 nan 8.290 nan 0.000 0.476 33 D N -0.191 120.253 120.400 0.074 0.000 2.210 33 D HA 0.580 5.221 4.640 0.001 0.000 0.249 33 D C 0.574 176.928 176.300 0.090 0.000 1.062 33 D CA 0.046 54.075 54.000 0.047 0.000 0.891 33 D CB 1.719 42.501 40.800 -0.030 0.000 1.186 33 D HN 0.494 nan 8.370 nan 0.000 0.432 34 A N 2.501 125.385 122.820 0.108 0.000 2.624 34 A HA 0.211 4.532 4.320 0.001 0.000 0.287 34 A C 0.334 177.984 177.584 0.110 0.000 1.087 34 A CA -0.397 51.703 52.037 0.105 0.000 0.964 34 A CB -0.102 18.962 19.000 0.107 0.000 1.231 34 A HN 0.463 nan 8.150 nan 0.000 0.551 35 T N 1.195 115.832 114.554 0.138 0.000 2.817 35 T HA 0.326 4.676 4.350 0.001 0.000 0.295 35 T C -0.414 174.358 174.700 0.120 0.000 0.958 35 T CA 0.694 62.887 62.100 0.155 0.000 1.157 35 T CB 0.606 69.623 68.868 0.247 0.000 0.898 35 T HN 0.328 nan 8.240 nan 0.000 0.536 36 L N 5.089 126.369 121.223 0.094 0.000 2.384 36 L HA 0.414 4.755 4.340 0.001 0.000 0.261 36 L C -0.135 176.778 176.870 0.070 0.000 1.024 36 L CA -0.764 54.123 54.840 0.080 0.000 0.899 36 L CB 0.596 42.689 42.059 0.057 0.000 1.243 36 L HN 0.435 nan 8.230 nan 0.000 0.449 37 N N 3.286 122.033 118.700 0.077 0.000 2.223 37 N HA 0.195 4.935 4.740 0.001 0.000 0.271 37 N C 1.360 176.896 175.510 0.043 0.000 1.315 37 N CA 1.838 54.919 53.050 0.052 0.000 0.835 37 N CB 0.541 39.075 38.487 0.079 0.000 1.066 37 N HN 0.910 nan 8.380 nan 0.000 0.486 38 G N 3.544 112.346 108.800 0.004 0.000 2.225 38 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 38 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 38 G C 0.542 175.450 174.900 0.013 0.000 0.988 38 G CA 0.218 45.313 45.100 -0.008 0.000 0.625 38 G HN 0.626 nan 8.290 nan 0.000 0.527 39 R N -0.269 120.252 120.500 0.035 0.000 2.599 39 R HA 0.284 4.624 4.340 0.001 0.000 0.451 39 R C 1.191 177.513 176.300 0.038 0.000 0.988 39 R CA 0.330 56.457 56.100 0.045 0.000 1.085 39 R CB 0.232 30.564 30.300 0.054 0.000 1.452 39 R HN 0.376 nan 8.270 nan 0.000 0.596 40 E N 0.977 121.204 120.200 0.045 0.000 2.086 40 E HA -0.169 4.181 4.350 0.001 0.000 0.200 40 E C 1.630 178.218 176.600 -0.020 0.000 1.012 40 E CA 1.412 57.836 56.400 0.040 0.000 0.812 40 E CB -0.120 29.641 29.700 0.102 0.000 0.743 40 E HN 0.250 nan 8.360 nan 0.000 0.453 41 L N 0.775 121.950 121.223 -0.081 0.000 2.275 41 L HA -0.098 4.242 4.340 0.001 0.000 0.215 41 L C 2.325 179.182 176.870 -0.023 0.000 1.119 41 L CA 1.119 55.889 54.840 -0.117 0.000 0.790 41 L CB -0.692 41.253 42.059 -0.190 0.000 0.919 41 L HN 0.215 nan 8.230 nan 0.000 0.443 42 S N -0.684 115.027 115.700 0.018 0.000 2.402 42 S HA -0.093 4.377 4.470 0.001 0.000 0.229 42 S C 1.823 176.487 174.600 0.107 0.000 1.021 42 S CA 0.826 59.064 58.200 0.063 0.000 0.974 42 S CB -0.509 62.728 63.200 0.061 0.000 0.800 42 S HN 0.192 nan 8.310 nan 0.000 0.484 43 V N 1.540 121.500 119.914 0.076 0.000 2.591 43 V HA -0.032 4.088 4.120 0.001 0.000 0.249 43 V C 2.587 178.756 176.094 0.124 0.000 1.053 43 V CA 1.075 63.433 62.300 0.097 0.000 1.068 43 V CB -0.580 31.275 31.823 0.052 0.000 0.689 43 V HN 0.426 nan 8.190 nan 0.000 0.462 44 V N 0.682 120.636 119.914 0.066 0.000 2.295 44 V HA -0.254 3.866 4.120 0.001 0.000 0.246 44 V C 2.748 178.875 176.094 0.055 0.000 1.049 44 V CA 2.177 64.503 62.300 0.044 0.000 1.024 44 V CB -1.107 30.702 31.823 -0.023 0.000 0.648 44 V HN 0.550 nan 8.190 nan 0.000 0.447 45 A N -1.218 121.634 122.820 0.054 0.000 1.902 45 A HA -0.265 4.055 4.320 0.001 0.000 0.217 45 A C 2.158 179.795 177.584 0.089 0.000 1.181 45 A CA 1.979 54.036 52.037 0.033 0.000 0.623 45 A CB -0.841 18.184 19.000 0.042 0.000 0.818 45 A HN 0.617 nan 8.150 nan 0.000 0.443 46 Y N 0.334 120.691 120.300 0.095 0.000 2.151 46 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 46 Y C 2.034 178.016 175.900 0.136 0.000 1.166 46 Y CA 2.125 60.335 58.100 0.184 0.000 1.163 46 Y CB -0.148 38.380 38.460 0.114 0.000 0.974 46 Y HN 0.252 nan 8.280 nan 0.000 0.511 47 L N -0.700 120.685 121.223 0.269 0.000 2.022 47 L HA -0.209 4.132 4.340 0.001 0.000 0.204 47 L C 2.546 179.449 176.870 0.055 0.000 1.076 47 L CA 1.401 56.346 54.840 0.174 0.000 0.749 47 L CB -0.765 41.388 42.059 0.157 0.000 0.903 47 L HN 0.183 nan 8.230 nan 0.000 0.439 48 Q N -0.165 119.645 119.800 0.016 0.000 2.061 48 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 48 Q C 2.077 178.010 176.000 -0.112 0.000 0.984 48 Q CA 1.438 57.221 55.803 -0.034 0.000 0.846 48 Q CB -0.060 28.656 28.738 -0.036 0.000 0.902 48 Q HN 0.421 nan 8.270 nan 0.000 0.421 49 E N -0.802 119.257 120.200 -0.234 0.000 2.230 49 E HA -0.075 4.276 4.350 0.001 0.000 0.192 49 E C 1.566 177.784 176.600 -0.636 0.000 0.987 49 E CA 0.971 57.084 56.400 -0.479 0.000 0.841 49 E CB 0.182 29.459 29.700 -0.706 0.000 0.783 49 E HN 0.522 nan 8.360 nan 0.000 0.481 50 H N -1.181 117.831 119.070 -0.098 0.000 2.179 50 H HA 0.192 4.748 4.556 0.000 0.000 0.246 50 H C 2.278 177.557 175.328 -0.081 0.000 0.904 50 H CA 0.440 56.405 56.048 -0.138 0.000 1.113 50 H CB -0.033 29.543 29.762 -0.310 0.000 1.396 50 H HN -0.103 nan 8.280 nan 0.000 0.484 51 V N 2.085 122.035 119.914 0.060 0.000 2.270 51 V HA -0.181 3.939 4.120 0.001 0.000 0.245 51 V C 2.878 179.029 176.094 0.095 0.000 1.043 51 V CA 1.800 64.164 62.300 0.107 0.000 1.014 51 V CB -1.095 30.835 31.823 0.178 0.000 0.645 51 V HN 0.437 nan 8.190 nan 0.000 0.447 52 A N 0.803 123.663 122.820 0.067 0.000 1.869 52 A HA -0.214 4.106 4.320 0.001 0.000 0.218 52 A C 0.648 178.253 177.584 0.036 0.000 1.203 52 A CA 2.577 54.643 52.037 0.049 0.000 0.638 52 A CB -2.166 16.852 19.000 0.030 0.000 0.831 52 A HN 0.526 nan 8.150 nan 0.000 0.450 53 P HA -0.160 nan 4.420 nan 0.000 0.217 53 P C 1.484 178.803 177.300 0.033 0.000 1.151 53 P CA 1.624 64.736 63.100 0.019 0.000 0.849 53 P CB -0.295 31.411 31.700 0.010 0.000 0.787 54 C N -1.844 117.495 119.300 0.064 0.000 2.450 54 C HA -0.014 4.446 4.460 0.001 0.000 0.279 54 C C 2.643 177.637 174.990 0.007 0.000 1.335 54 C CA 0.467 59.535 59.018 0.084 0.000 1.749 54 C CB -1.788 26.088 27.740 0.227 0.000 1.963 54 C HN 0.211 nan 8.230 nan 0.000 0.501 55 L N 0.654 121.887 121.223 0.017 0.000 2.217 55 L HA 0.002 4.342 4.340 0.001 0.000 0.211 55 L C 0.799 177.651 176.870 -0.031 0.000 1.107 55 L CA 0.512 55.339 54.840 -0.022 0.000 0.783 55 L CB -0.511 41.560 42.059 0.019 0.000 0.919 55 L HN 0.242 nan 8.230 nan 0.000 0.442 56 I N 1.430 121.992 120.570 -0.012 0.000 2.828 56 I HA -0.054 4.116 4.170 0.001 0.000 0.292 56 I C 1.491 177.592 176.117 -0.026 0.000 1.206 56 I CA 1.361 62.654 61.300 -0.012 0.000 1.420 56 I CB -0.578 37.420 38.000 -0.004 0.000 1.368 56 I HN 0.426 nan 8.210 nan 0.000 0.556 57 G N 5.619 114.403 108.800 -0.026 0.000 2.234 57 G HA2 -0.253 3.707 3.960 0.001 0.000 0.235 57 G HA3 -0.253 3.707 3.960 0.001 0.000 0.235 57 G C 0.418 175.289 174.900 -0.047 0.000 0.997 57 G CA -0.208 44.873 45.100 -0.032 0.000 0.623 57 G HN 0.482 nan 8.290 nan 0.000 0.514 58 M N 1.051 120.612 119.600 -0.065 0.000 2.228 58 M HA 0.339 4.820 4.480 0.001 0.000 0.326 58 M C 0.105 176.368 176.300 -0.061 0.000 1.122 58 M CA -0.351 54.898 55.300 -0.085 0.000 1.161 58 M CB 0.511 33.032 32.600 -0.132 0.000 1.437 58 M HN 0.145 nan 8.290 nan 0.000 0.465 59 D N 3.536 123.899 120.400 -0.062 0.000 2.352 59 D HA 0.128 4.768 4.640 0.001 0.000 0.245 59 D C -1.605 174.661 176.300 -0.057 0.000 1.224 59 D CA -2.026 51.944 54.000 -0.051 0.000 0.879 59 D CB 0.886 41.658 40.800 -0.047 0.000 1.057 59 D HN 0.245 nan 8.370 nan 0.000 0.491 60 P HA -0.126 nan 4.420 nan 0.000 0.225 60 P C 0.943 178.189 177.300 -0.089 0.000 1.148 60 P CA 0.634 63.701 63.100 -0.056 0.000 0.779 60 P CB 0.382 32.061 31.700 -0.035 0.000 0.780 61 R N -0.014 120.434 120.500 -0.087 0.000 2.189 61 R HA 0.052 4.392 4.340 0.001 0.000 0.218 61 R C 1.305 177.524 176.300 -0.135 0.000 1.074 61 R CA 0.432 56.464 56.100 -0.113 0.000 0.991 61 R CB -0.244 30.008 30.300 -0.081 0.000 0.883 61 R HN 0.219 nan 8.270 nan 0.000 0.457 62 R N 1.526 121.965 120.500 -0.101 0.000 4.138 62 R HA 0.143 4.483 4.340 0.001 0.000 0.206 62 R C 0.896 177.142 176.300 -0.089 0.000 1.667 62 R CA -0.123 55.926 56.100 -0.083 0.000 1.481 62 R CB -0.076 30.196 30.300 -0.047 0.000 1.388 62 R HN 0.216 nan 8.270 nan 0.000 0.776 63 I N 0.521 120.981 120.570 -0.184 0.000 2.163 63 I HA -0.321 3.849 4.170 0.001 0.000 0.243 63 I C 2.403 178.508 176.117 -0.019 0.000 1.085 63 I CA 1.374 62.547 61.300 -0.211 0.000 1.347 63 I CB -0.094 37.542 38.000 -0.606 0.000 1.044 63 I HN 0.385 nan 8.210 nan 0.000 0.408 64 E N 1.468 121.661 120.200 -0.012 0.000 2.031 64 E HA -0.285 4.065 4.350 0.001 0.000 0.193 64 E C 1.702 178.413 176.600 0.185 0.000 0.994 64 E CA 1.989 58.445 56.400 0.094 0.000 0.800 64 E CB -0.256 29.473 29.700 0.048 0.000 0.752 64 E HN 0.421 nan 8.360 nan 0.000 0.447 65 D N -0.650 119.821 120.400 0.119 0.000 2.133 65 D HA -0.162 4.478 4.640 0.001 0.000 0.195 65 D C 1.926 178.343 176.300 0.195 0.000 0.997 65 D CA 1.807 55.893 54.000 0.142 0.000 0.840 65 D CB -0.136 40.708 40.800 0.072 0.000 0.947 65 D HN 0.304 nan 8.370 nan 0.000 0.452 66 I N -0.718 119.941 120.570 0.149 0.000 2.315 66 I HA -0.158 4.012 4.170 0.001 0.000 0.248 66 I C 1.949 178.225 176.117 0.265 0.000 1.117 66 I CA 0.668 62.063 61.300 0.158 0.000 1.404 66 I CB -0.348 37.694 38.000 0.069 0.000 1.071 66 I HN 0.307 nan 8.210 nan 0.000 0.419 67 W N 1.813 123.186 121.300 0.122 0.000 2.335 67 W HA -0.247 4.414 4.660 0.001 0.000 0.311 67 W C 2.698 179.339 176.519 0.204 0.000 1.213 67 W CA 1.406 58.842 57.345 0.151 0.000 1.274 67 W CB -0.051 29.479 29.460 0.117 0.000 1.148 67 W HN 0.066 nan 8.180 nan 0.000 0.498 68 Q N -0.812 119.331 119.800 0.572 0.000 2.124 68 Q HA -0.268 4.072 4.340 0.001 0.000 0.202 68 Q C 1.956 178.117 176.000 0.269 0.000 0.977 68 Q CA 1.927 58.010 55.803 0.467 0.000 0.850 68 Q CB -1.407 27.565 28.738 0.391 0.000 0.901 68 Q HN 0.593 nan 8.270 nan 0.000 0.429 69 Y N 1.123 121.499 120.300 0.126 0.000 2.145 69 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 69 Y C 2.182 178.092 175.900 0.017 0.000 1.145 69 Y CA 1.410 59.548 58.100 0.063 0.000 1.148 69 Y CB -0.066 38.426 38.460 0.054 0.000 0.981 69 Y HN -0.140 nan 8.280 nan 0.000 0.507 70 V N -0.473 119.517 119.914 0.128 0.000 2.453 70 V HA -0.247 3.873 4.120 0.001 0.000 0.247 70 V C 1.944 177.953 176.094 -0.141 0.000 1.048 70 V CA 1.964 64.263 62.300 -0.002 0.000 1.049 70 V CB -1.070 30.777 31.823 0.039 0.000 0.672 70 V HN 0.560 nan 8.190 nan 0.000 0.457 71 Y N 1.561 121.642 120.300 -0.364 0.000 2.130 71 Y HA -0.162 4.389 4.550 0.001 0.000 0.287 71 Y C 2.728 178.506 175.900 -0.203 0.000 1.124 71 Y CA 1.769 59.613 58.100 -0.427 0.000 1.118 71 Y CB -0.162 37.823 38.460 -0.793 0.000 0.994 71 Y HN 0.055 nan 8.280 nan 0.000 0.497 72 R N -0.513 119.897 120.500 -0.150 0.000 2.073 72 R HA -0.005 4.335 4.340 0.001 0.000 0.229 72 R C 2.580 178.739 176.300 -0.235 0.000 1.120 72 R CA 0.956 56.943 56.100 -0.188 0.000 0.967 72 R CB -0.952 29.362 30.300 0.023 0.000 0.862 72 R HN 0.488 nan 8.270 nan 0.000 0.436 73 G N 1.178 109.816 108.800 -0.269 0.000 2.485 73 G HA2 -0.292 3.668 3.960 0.001 0.000 0.221 73 G HA3 -0.292 3.668 3.960 0.001 0.000 0.221 73 G C 1.493 176.239 174.900 -0.257 0.000 1.115 73 G CA 0.851 45.735 45.100 -0.359 0.000 0.751 73 G HN 0.412 nan 8.290 nan 0.000 0.567 74 A N -1.407 121.288 122.820 -0.208 0.000 2.121 74 A HA 0.204 4.524 4.320 0.001 0.000 0.218 74 A C 1.472 178.992 177.584 -0.106 0.000 1.154 74 A CA 1.633 53.613 52.037 -0.095 0.000 0.679 74 A CB -0.294 18.707 19.000 0.001 0.000 0.795 74 A HN 0.912 nan 8.150 nan 0.000 0.458 75 Y N -3.021 117.037 120.300 -0.403 0.000 2.760 75 Y HA -0.327 4.224 4.550 0.001 0.000 0.484 75 Y C -0.228 175.318 175.900 -0.589 0.000 1.172 75 Y CA 1.821 59.562 58.100 -0.598 0.000 2.808 75 Y CB -1.600 36.323 38.460 -0.896 0.000 0.948 75 Y HN 0.424 nan 8.280 nan 0.000 0.551 76 W N 5.108 126.328 121.300 -0.133 0.000 2.422 76 W HA 0.557 5.217 4.660 0.001 0.000 0.349 76 W C 0.461 176.851 176.519 -0.215 0.000 1.062 76 W CA -0.485 56.752 57.345 -0.181 0.000 1.497 76 W CB 0.210 29.637 29.460 -0.055 0.000 1.407 76 W HN -0.058 nan 8.180 nan 0.000 0.393 77 R N 2.657 123.056 120.500 -0.169 0.000 2.543 77 R HA 0.693 5.033 4.340 0.001 0.000 0.268 77 R C 0.454 176.694 176.300 -0.101 0.000 1.067 77 R CA -0.887 55.042 56.100 -0.285 0.000 1.142 77 R CB 0.604 30.616 30.300 -0.479 0.000 1.110 77 R HN 0.500 nan 8.270 nan 0.000 0.549 78 R N -0.741 119.732 120.500 -0.044 0.000 3.847 78 R HA -0.168 4.172 4.340 0.001 0.000 0.489 78 R C -0.192 176.127 176.300 0.031 0.000 0.241 78 R CA 0.718 56.875 56.100 0.095 0.000 1.532 78 R CB -1.349 29.033 30.300 0.137 0.000 1.049 78 R HN 1.104 nan 8.270 nan 0.000 0.543 79 G N -1.067 107.759 108.800 0.044 0.000 2.674 79 G HA2 -0.028 3.932 3.960 0.001 0.000 0.686 79 G HA3 -0.028 3.932 3.960 0.001 0.000 0.686 79 G C -2.062 172.836 174.900 -0.003 0.000 1.195 79 G CA -0.462 44.645 45.100 0.011 0.000 0.776 79 G HN 0.412 nan 8.290 nan 0.000 0.654 80 P HA -0.086 nan 4.420 nan 0.000 0.215 80 P C 2.034 179.308 177.300 -0.044 0.000 1.157 80 P CA 1.916 65.018 63.100 0.003 0.000 0.863 80 P CB 0.098 31.809 31.700 0.018 0.000 0.787 81 V N 0.434 120.298 119.914 -0.084 0.000 2.307 81 V HA -0.191 3.929 4.120 0.001 0.000 0.245 81 V C 2.726 178.586 176.094 -0.390 0.000 1.045 81 V CA 2.642 64.844 62.300 -0.163 0.000 1.024 81 V CB -1.996 29.756 31.823 -0.118 0.000 0.651 81 V HN 0.169 nan 8.190 nan 0.000 0.449 82 T N 0.173 114.460 114.554 -0.445 0.000 2.652 82 T HA -0.201 4.149 4.350 0.001 0.000 0.267 82 T C 1.903 176.408 174.700 -0.325 0.000 1.039 82 T CA 1.697 63.435 62.100 -0.602 0.000 1.153 82 T CB -0.308 68.400 68.868 -0.266 0.000 0.863 82 T HN 0.195 nan 8.240 nan 0.000 0.428 83 M N 0.513 120.030 119.600 -0.138 0.000 2.319 83 M HA 0.132 4.612 4.480 0.001 0.000 0.265 83 M C 2.238 178.533 176.300 -0.007 0.000 1.068 83 M CA 1.067 56.348 55.300 -0.032 0.000 1.118 83 M CB -1.005 31.626 32.600 0.052 0.000 1.395 83 M HN 0.031 nan 8.290 nan 0.000 0.435 84 R N 0.618 121.096 120.500 -0.037 0.000 2.090 84 R HA 0.076 4.417 4.340 0.001 0.000 0.228 84 R C 2.264 178.572 176.300 0.013 0.000 1.110 84 R CA 1.595 57.702 56.100 0.011 0.000 0.973 84 R CB -0.678 29.627 30.300 0.008 0.000 0.869 84 R HN 0.371 nan 8.270 nan 0.000 0.440 85 A N 0.245 123.029 122.820 -0.059 0.000 1.898 85 A HA -0.098 4.223 4.320 0.001 0.000 0.216 85 A C 2.158 179.774 177.584 0.053 0.000 1.181 85 A CA 1.336 53.380 52.037 0.013 0.000 0.620 85 A CB -0.533 18.460 19.000 -0.012 0.000 0.819 85 A HN 0.272 nan 8.150 nan 0.000 0.442 86 I N -0.238 120.331 120.570 -0.002 0.000 2.226 86 I HA -0.276 3.894 4.170 0.001 0.000 0.245 86 I C 2.982 179.162 176.117 0.105 0.000 1.100 86 I CA 1.008 62.303 61.300 -0.010 0.000 1.374 86 I CB -0.368 37.530 38.000 -0.170 0.000 1.057 86 I HN 0.366 nan 8.210 nan 0.000 0.413 87 A N 0.882 123.783 122.820 0.135 0.000 1.908 87 A HA -0.205 4.115 4.320 0.001 0.000 0.218 87 A C 2.571 180.265 177.584 0.184 0.000 1.181 87 A CA 1.961 54.114 52.037 0.194 0.000 0.627 87 A CB -0.881 18.212 19.000 0.155 0.000 0.818 87 A HN 0.437 nan 8.150 nan 0.000 0.445 88 A N -0.586 122.321 122.820 0.145 0.000 1.883 88 A HA -0.058 4.262 4.320 0.001 0.000 0.217 88 A C 2.265 179.951 177.584 0.170 0.000 1.186 88 A CA 1.996 54.122 52.037 0.149 0.000 0.624 88 A CB -1.023 18.055 19.000 0.130 0.000 0.822 88 A HN 0.420 nan 8.150 nan 0.000 0.444 89 V N 0.218 120.228 119.914 0.160 0.000 2.261 89 V HA -0.268 3.853 4.120 0.001 0.000 0.246 89 V C 2.333 178.540 176.094 0.189 0.000 1.047 89 V CA 2.525 64.919 62.300 0.156 0.000 1.015 89 V CB -0.873 31.031 31.823 0.134 0.000 0.642 89 V HN 0.709 nan 8.190 nan 0.000 0.446 90 D N -0.606 119.945 120.400 0.252 0.000 2.123 90 D HA -0.211 4.429 4.640 0.001 0.000 0.196 90 D C 2.211 178.738 176.300 0.377 0.000 0.992 90 D CA 1.672 55.876 54.000 0.339 0.000 0.833 90 D CB -0.120 40.976 40.800 0.494 0.000 0.954 90 D HN 0.332 nan 8.370 nan 0.000 0.455 91 M N -0.161 119.641 119.600 0.336 0.000 2.117 91 M HA -0.132 4.348 4.480 0.001 0.000 0.262 91 M C 2.343 178.860 176.300 0.361 0.000 1.065 91 M CA 1.472 56.987 55.300 0.358 0.000 1.114 91 M CB -0.241 32.514 32.600 0.258 0.000 1.361 91 M HN 0.117 nan 8.290 nan 0.000 0.408 92 A N 0.599 123.582 122.820 0.272 0.000 1.877 92 A HA -0.140 4.180 4.320 0.001 0.000 0.216 92 A C 2.079 179.751 177.584 0.148 0.000 1.186 92 A CA 1.405 53.575 52.037 0.221 0.000 0.620 92 A CB -0.983 18.127 19.000 0.184 0.000 0.822 92 A HN 0.458 nan 8.150 nan 0.000 0.443 93 L N -2.769 118.516 121.223 0.104 0.000 2.083 93 L HA -0.220 4.120 4.340 0.001 0.000 0.209 93 L C 2.609 179.439 176.870 -0.067 0.000 1.083 93 L CA 1.384 56.209 54.840 -0.024 0.000 0.752 93 L CB -0.538 41.455 42.059 -0.109 0.000 0.899 93 L HN 0.617 nan 8.230 nan 0.000 0.433 94 W N 0.493 121.829 121.300 0.060 0.000 2.402 94 W HA -0.192 4.468 4.660 0.000 0.000 0.286 94 W C 2.369 178.870 176.519 -0.029 0.000 1.221 94 W CA 0.898 58.256 57.345 0.022 0.000 1.257 94 W CB -0.111 29.378 29.460 0.048 0.000 1.120 94 W HN 0.212 nan 8.180 nan 0.000 0.551 95 D N 0.415 120.928 120.400 0.187 0.000 2.097 95 D HA -0.189 4.452 4.640 0.001 0.000 0.195 95 D C 1.900 178.153 176.300 -0.079 0.000 0.989 95 D CA 1.575 55.532 54.000 -0.071 0.000 0.827 95 D CB -0.323 40.333 40.800 -0.241 0.000 0.966 95 D HN 0.080 nan 8.370 nan 0.000 0.456 96 I N 0.085 120.633 120.570 -0.037 0.000 2.179 96 I HA -0.239 3.931 4.170 0.001 0.000 0.242 96 I C 2.515 178.600 176.117 -0.054 0.000 1.088 96 I CA 1.079 62.344 61.300 -0.058 0.000 1.357 96 I CB -0.283 37.695 38.000 -0.036 0.000 1.051 96 I HN 0.034 nan 8.210 nan 0.000 0.409 97 K N 1.155 121.531 120.400 -0.039 0.000 2.097 97 K HA -0.181 4.139 4.320 0.001 0.000 0.206 97 K C 2.158 178.763 176.600 0.009 0.000 1.049 97 K CA 1.442 57.710 56.287 -0.032 0.000 0.933 97 K CB -0.073 32.380 32.500 -0.078 0.000 0.717 97 K HN 0.309 nan 8.250 nan 0.000 0.442 98 A N 1.335 124.175 122.820 0.033 0.000 1.898 98 A HA -0.151 4.169 4.320 0.001 0.000 0.216 98 A C 1.863 179.414 177.584 -0.055 0.000 1.181 98 A CA 1.503 53.533 52.037 -0.012 0.000 0.620 98 A CB -0.298 18.672 19.000 -0.050 0.000 0.819 98 A HN 0.277 nan 8.150 nan 0.000 0.442 99 K N -0.755 119.600 120.400 -0.075 0.000 2.002 99 K HA -0.086 4.234 4.320 0.001 0.000 0.209 99 K C 2.066 178.626 176.600 -0.067 0.000 1.048 99 K CA 1.772 58.006 56.287 -0.088 0.000 0.930 99 K CB -0.328 32.093 32.500 -0.131 0.000 0.714 99 K HN 0.465 nan 8.250 nan 0.000 0.438 100 M N 0.272 119.837 119.600 -0.059 0.000 2.267 100 M HA -0.157 4.323 4.480 0.001 0.000 0.263 100 M C 2.182 178.460 176.300 -0.037 0.000 1.063 100 M CA 1.399 56.671 55.300 -0.046 0.000 1.090 100 M CB -0.217 32.356 32.600 -0.044 0.000 1.392 100 M HN 0.217 nan 8.290 nan 0.000 0.422 101 A N -0.416 122.384 122.820 -0.034 0.000 2.123 101 A HA 0.314 4.635 4.320 0.001 0.000 0.214 101 A C 1.689 179.252 177.584 -0.035 0.000 1.152 101 A CA 0.901 52.920 52.037 -0.029 0.000 0.728 101 A CB -0.617 18.369 19.000 -0.023 0.000 0.814 101 A HN 0.613 nan 8.150 nan 0.000 0.464 102 G N -0.731 108.044 108.800 -0.041 0.000 2.176 102 G HA2 -0.240 3.721 3.960 0.001 0.000 0.252 102 G HA3 -0.240 3.721 3.960 0.001 0.000 0.252 102 G C 0.018 174.892 174.900 -0.044 0.000 1.024 102 G CA 0.685 45.762 45.100 -0.038 0.000 0.755 102 G HN 1.099 nan 8.290 nan 0.000 0.507 103 M N -2.001 117.560 119.600 -0.065 0.000 2.575 103 M HA 0.699 5.179 4.480 0.001 0.000 0.284 103 M C -2.992 173.225 176.300 -0.138 0.000 1.253 103 M CA -2.606 52.636 55.300 -0.097 0.000 0.861 103 M CB 2.141 34.669 32.600 -0.119 0.000 1.733 103 M HN -0.094 nan 8.290 nan 0.000 0.462 104 P HA 0.049 nan 4.420 nan 0.000 0.271 104 P C 0.554 177.625 177.300 -0.381 0.000 1.216 104 P CA -0.343 62.642 63.100 -0.191 0.000 0.776 104 P CB 1.124 32.803 31.700 -0.036 0.000 0.881 105 L N 4.768 125.681 121.223 -0.516 0.000 2.064 105 L HA -0.262 4.079 4.340 0.001 0.000 0.216 105 L C 2.531 179.257 176.870 -0.240 0.000 1.077 105 L CA 2.167 56.752 54.840 -0.425 0.000 0.766 105 L CB -2.061 39.673 42.059 -0.542 0.000 0.890 105 L HN 0.484 nan 8.230 nan 0.000 0.435 106 Y N -1.547 118.777 120.300 0.041 0.000 2.298 106 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 106 Y C 2.172 178.083 175.900 0.018 0.000 1.164 106 Y CA 1.379 59.550 58.100 0.117 0.000 1.229 106 Y CB -1.191 37.420 38.460 0.252 0.000 0.977 106 Y HN 0.300 nan 8.280 nan 0.000 0.538 107 Q N 0.396 119.921 119.800 -0.458 0.000 2.119 107 Q HA -0.060 4.281 4.340 0.001 0.000 0.201 107 Q C 2.151 178.059 176.000 -0.154 0.000 0.972 107 Q CA 1.258 56.894 55.803 -0.279 0.000 0.847 107 Q CB -0.298 28.222 28.738 -0.363 0.000 0.903 107 Q HN 0.537 nan 8.270 nan 0.000 0.433 108 L N 0.143 121.258 121.223 -0.180 0.000 2.217 108 L HA -0.098 4.242 4.340 0.001 0.000 0.211 108 L C 2.209 178.913 176.870 -0.276 0.000 1.107 108 L CA 1.031 55.787 54.840 -0.140 0.000 0.783 108 L CB -0.606 41.432 42.059 -0.035 0.000 0.919 108 L HN 0.125 nan 8.230 nan 0.000 0.442 109 L N -1.111 119.849 121.223 -0.437 0.000 2.275 109 L HA 0.046 4.386 4.340 0.001 0.000 0.215 109 L C 1.533 177.806 176.870 -0.995 0.000 1.119 109 L CA 1.064 55.393 54.840 -0.852 0.000 0.790 109 L CB -0.487 40.994 42.059 -0.964 0.000 0.919 109 L HN 0.531 nan 8.230 nan 0.000 0.443 110 G N -1.519 107.029 108.800 -0.421 0.000 2.870 110 G HA2 0.206 4.167 3.960 0.001 0.000 0.216 110 G HA3 0.206 4.167 3.960 0.001 0.000 0.216 110 G C 0.431 175.457 174.900 0.210 0.000 0.973 110 G CA -0.302 44.751 45.100 -0.079 0.000 0.807 110 G HN 0.665 nan 8.290 nan 0.000 0.573 111 G N -0.587 108.357 108.800 0.240 0.000 2.661 111 G HA2 0.236 4.196 3.960 0.001 0.000 0.685 111 G HA3 0.236 4.196 3.960 0.001 0.000 0.685 111 G C -0.291 174.853 174.900 0.407 0.000 1.298 111 G CA 0.182 45.484 45.100 0.337 0.000 0.855 111 G HN 1.030 nan 8.290 nan 0.000 0.560 112 R N -0.063 120.609 120.500 0.287 0.000 2.389 112 R HA 0.567 4.907 4.340 0.001 0.000 0.295 112 R C 0.897 177.185 176.300 -0.020 0.000 1.075 112 R CA 0.402 56.509 56.100 0.011 0.000 1.005 112 R CB 0.395 30.637 30.300 -0.095 0.000 0.987 112 R HN 0.447 nan 8.270 nan 0.000 0.452 113 S N 3.815 119.444 115.700 -0.119 0.000 2.520 113 S HA 0.131 4.601 4.470 0.001 0.000 0.219 113 S C -0.349 174.157 174.600 -0.157 0.000 1.028 113 S CA -0.269 57.845 58.200 -0.144 0.000 0.921 113 S CB 0.266 63.322 63.200 -0.240 0.000 0.844 113 S HN 0.750 nan 8.310 nan 0.000 0.495 114 R N -0.096 120.282 120.500 -0.203 0.000 2.734 114 R HA 0.526 4.867 4.340 0.001 0.000 0.271 114 R C -1.119 175.056 176.300 -0.209 0.000 1.021 114 R CA -0.672 55.309 56.100 -0.198 0.000 0.893 114 R CB 0.404 30.550 30.300 -0.256 0.000 1.244 114 R HN -0.239 nan 8.270 nan 0.000 0.464 115 D N 0.426 120.737 120.400 -0.147 0.000 2.096 115 D HA 0.089 4.729 4.640 0.001 0.000 0.207 115 D C 0.823 177.008 176.300 -0.193 0.000 0.976 115 D CA 1.920 55.879 54.000 -0.070 0.000 0.875 115 D CB -0.463 40.361 40.800 0.041 0.000 1.009 115 D HN 0.607 nan 8.370 nan 0.000 0.449 116 G N -0.552 108.036 108.800 -0.354 0.000 2.509 116 G HA2 0.537 4.497 3.960 0.001 0.000 0.328 116 G HA3 0.537 4.497 3.960 0.001 0.000 0.328 116 G C -0.743 173.693 174.900 -0.773 0.000 1.194 116 G CA -0.468 44.021 45.100 -1.018 0.000 0.967 116 G HN 0.055 nan 8.290 nan 0.000 0.488 117 I N 1.532 121.578 120.570 -0.873 0.000 2.330 117 I HA 0.228 4.398 4.170 0.001 0.000 0.286 117 I C 0.506 176.446 176.117 -0.295 0.000 1.025 117 I CA -0.686 60.240 61.300 -0.624 0.000 1.197 117 I CB 0.954 38.591 38.000 -0.605 0.000 1.358 117 I HN 0.511 nan 8.210 nan 0.000 0.467 118 M N 8.021 127.606 119.600 -0.024 0.000 2.252 118 M HA 0.287 4.767 4.480 0.001 0.000 0.348 118 M C -0.290 176.084 176.300 0.123 0.000 1.334 118 M CA 0.262 55.599 55.300 0.062 0.000 1.071 118 M CB 0.553 33.224 32.600 0.117 0.000 1.763 118 M HN 0.497 nan 8.290 nan 0.000 0.452 119 V N 3.395 123.373 119.914 0.106 0.000 3.182 119 V HA 0.803 4.924 4.120 0.001 0.000 0.311 119 V C -1.393 174.827 176.094 0.211 0.000 1.221 119 V CA -0.844 61.533 62.300 0.130 0.000 1.060 119 V CB 1.724 33.660 31.823 0.188 0.000 1.164 119 V HN 0.904 nan 8.190 nan 0.000 0.466 120 Y N -0.921 119.449 120.300 0.117 0.000 2.524 120 Y HA 0.966 5.517 4.550 0.000 0.000 0.347 120 Y C 0.001 175.875 175.900 -0.044 0.000 1.005 120 Y CA -0.677 57.418 58.100 -0.009 0.000 1.025 120 Y CB 1.293 39.550 38.460 -0.340 0.000 1.275 120 Y HN 1.037 nan 8.280 nan 0.000 0.460 121 G N 0.558 109.278 108.800 -0.133 0.000 2.511 121 G HA2 0.466 4.426 3.960 0.001 0.000 0.316 121 G HA3 0.466 4.426 3.960 0.001 0.000 0.316 121 G C -1.778 172.703 174.900 -0.697 0.000 1.210 121 G CA -0.969 43.751 45.100 -0.633 0.000 0.969 121 G HN 0.771 nan 8.290 nan 0.000 0.492 122 H N -0.417 118.097 119.070 -0.927 0.000 2.691 122 H HA 0.571 5.127 4.556 0.000 0.000 0.281 122 H C 0.255 175.146 175.328 -0.729 0.000 1.121 122 H CA -0.242 55.459 56.048 -0.580 0.000 1.254 122 H CB 1.134 30.737 29.762 -0.265 0.000 1.390 122 H HN 0.621 nan 8.280 nan 0.000 0.491 123 A N 4.122 126.628 122.820 -0.523 0.000 2.252 123 A HA 0.416 4.736 4.320 0.001 0.000 0.309 123 A C -0.161 177.380 177.584 -0.072 0.000 1.285 123 A CA -0.730 51.159 52.037 -0.247 0.000 0.900 123 A CB 0.161 19.040 19.000 -0.203 0.000 1.157 123 A HN 0.694 nan 8.150 nan 0.000 0.536 124 N N 0.968 119.679 118.700 0.020 0.000 2.362 124 N HA 0.758 5.498 4.740 0.001 0.000 0.299 124 N C -0.261 175.280 175.510 0.052 0.000 1.170 124 N CA -0.219 52.855 53.050 0.041 0.000 0.825 124 N CB 2.389 40.913 38.487 0.061 0.000 1.299 124 N HN 0.833 nan 8.380 nan 0.000 0.502 125 G N -1.192 107.640 108.800 0.053 0.000 2.703 125 G HA2 0.252 4.213 3.960 0.001 0.000 0.294 125 G HA3 0.252 4.213 3.960 0.001 0.000 0.294 125 G C 0.332 175.273 174.900 0.068 0.000 1.451 125 G CA -0.451 44.681 45.100 0.054 0.000 0.869 125 G HN 0.421 nan 8.290 nan 0.000 0.516 126 S N -0.739 114.999 115.700 0.062 0.000 2.453 126 S HA 0.144 4.615 4.470 0.001 0.000 0.231 126 S C 0.571 175.216 174.600 0.074 0.000 1.005 126 S CA 1.505 59.740 58.200 0.059 0.000 0.949 126 S CB -0.298 62.927 63.200 0.041 0.000 0.774 126 S HN 0.915 nan 8.310 nan 0.000 0.510 127 D N -1.240 119.218 120.400 0.097 0.000 2.643 127 D HA 0.410 5.050 4.640 0.001 0.000 0.283 127 D C 0.716 177.091 176.300 0.124 0.000 1.242 127 D CA -0.869 53.236 54.000 0.174 0.000 0.863 127 D CB -0.066 40.820 40.800 0.143 0.000 1.382 127 D HN -0.003 nan 8.370 nan 0.000 0.444 128 I N 0.312 120.950 120.570 0.114 0.000 2.118 128 I HA -0.283 3.887 4.170 0.001 0.000 0.241 128 I C 2.524 178.595 176.117 -0.078 0.000 1.070 128 I CA 2.111 63.353 61.300 -0.096 0.000 1.327 128 I CB -0.581 37.261 38.000 -0.263 0.000 1.034 128 I HN 0.617 nan 8.210 nan 0.000 0.405 129 A N 0.263 123.060 122.820 -0.039 0.000 1.873 129 A HA -0.327 3.994 4.320 0.001 0.000 0.218 129 A C 2.330 179.897 177.584 -0.029 0.000 1.193 129 A CA 2.363 54.376 52.037 -0.041 0.000 0.629 129 A CB -0.852 18.138 19.000 -0.017 0.000 0.826 129 A HN 0.544 nan 8.150 nan 0.000 0.447 130 E N -1.205 118.994 120.200 -0.001 0.000 2.110 130 E HA -0.149 4.201 4.350 0.001 0.000 0.193 130 E C 1.972 178.569 176.600 -0.005 0.000 0.988 130 E CA 1.564 57.971 56.400 0.012 0.000 0.804 130 E CB -0.110 29.612 29.700 0.036 0.000 0.745 130 E HN 0.603 nan 8.360 nan 0.000 0.458 131 T N 0.191 114.733 114.554 -0.021 0.000 2.821 131 T HA -0.093 4.258 4.350 0.001 0.000 0.267 131 T C 1.884 176.536 174.700 -0.080 0.000 1.046 131 T CA 1.016 63.087 62.100 -0.048 0.000 1.139 131 T CB -0.042 68.780 68.868 -0.076 0.000 0.871 131 T HN 0.020 nan 8.240 nan 0.000 0.454 132 V N 1.684 121.548 119.914 -0.083 0.000 2.427 132 V HA -0.116 4.005 4.120 0.001 0.000 0.248 132 V C 2.661 178.752 176.094 -0.004 0.000 1.051 132 V CA 1.426 63.703 62.300 -0.039 0.000 1.048 132 V CB -0.453 31.316 31.823 -0.091 0.000 0.666 132 V HN 0.416 nan 8.190 nan 0.000 0.456 133 E N 0.486 120.633 120.200 -0.087 0.000 2.077 133 E HA -0.167 4.183 4.350 0.001 0.000 0.193 133 E C 2.390 178.655 176.600 -0.559 0.000 0.989 133 E CA 1.492 57.751 56.400 -0.235 0.000 0.800 133 E CB -0.518 29.098 29.700 -0.140 0.000 0.746 133 E HN 0.568 nan 8.360 nan 0.000 0.452 134 A N 1.125 123.791 122.820 -0.257 0.000 1.902 134 A HA -0.136 4.185 4.320 0.001 0.000 0.217 134 A C 2.618 180.184 177.584 -0.031 0.000 1.181 134 A CA 1.412 53.406 52.037 -0.072 0.000 0.623 134 A CB -0.672 18.380 19.000 0.086 0.000 0.818 134 A HN 0.134 nan 8.150 nan 0.000 0.443 135 V N -0.072 119.774 119.914 -0.113 0.000 2.407 135 V HA -0.183 3.937 4.120 0.001 0.000 0.248 135 V C 2.784 178.673 176.094 -0.342 0.000 1.055 135 V CA 1.881 64.072 62.300 -0.182 0.000 1.049 135 V CB -1.383 30.307 31.823 -0.221 0.000 0.662 135 V HN 0.622 nan 8.190 nan 0.000 0.455 136 G N -0.889 107.670 108.800 -0.403 0.000 2.418 136 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 136 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 136 G C 1.345 176.138 174.900 -0.178 0.000 1.158 136 G CA 0.913 45.760 45.100 -0.421 0.000 0.771 136 G HN 0.574 nan 8.290 nan 0.000 0.545 137 H N -0.512 118.530 119.070 -0.047 0.000 2.319 137 H HA -0.065 4.492 4.556 0.000 0.000 0.299 137 H C 2.312 177.565 175.328 -0.126 0.000 1.092 137 H CA 1.208 57.211 56.048 -0.076 0.000 1.302 137 H CB -0.707 29.000 29.762 -0.092 0.000 1.373 137 H HN 0.485 nan 8.280 nan 0.000 0.497 138 Y N 0.471 120.784 120.300 0.022 0.000 2.242 138 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 138 Y C 2.772 178.737 175.900 0.108 0.000 1.137 138 Y CA 0.697 58.800 58.100 0.005 0.000 1.181 138 Y CB -0.329 38.005 38.460 -0.211 0.000 0.989 138 Y HN 0.080 nan 8.280 nan 0.000 0.527 139 I N -0.260 120.343 120.570 0.054 0.000 2.286 139 I HA -0.293 3.877 4.170 0.001 0.000 0.248 139 I C 1.497 177.660 176.117 0.077 0.000 1.115 139 I CA 1.370 62.668 61.300 -0.004 0.000 1.392 139 I CB -0.311 37.499 38.000 -0.316 0.000 1.065 139 I HN 0.197 nan 8.210 nan 0.000 0.418 140 D N 0.500 120.934 120.400 0.056 0.000 2.312 140 D HA -0.074 4.566 4.640 0.001 0.000 0.211 140 D C 1.976 178.337 176.300 0.103 0.000 0.964 140 D CA 1.051 55.097 54.000 0.076 0.000 0.877 140 D CB 0.018 40.861 40.800 0.073 0.000 0.924 140 D HN 0.374 nan 8.370 nan 0.000 0.515 141 M N -0.823 118.868 119.600 0.152 0.000 2.563 141 M HA 0.158 4.638 4.480 0.001 0.000 0.231 141 M C 1.063 177.508 176.300 0.240 0.000 1.136 141 M CA 0.309 55.730 55.300 0.200 0.000 1.026 141 M CB 0.734 33.470 32.600 0.227 0.000 1.597 141 M HN 0.062 nan 8.290 nan 0.000 0.495 142 G N -0.137 108.786 108.800 0.205 0.000 2.157 142 G HA2 -0.261 3.700 3.960 0.001 0.000 0.239 142 G HA3 -0.261 3.700 3.960 0.001 0.000 0.239 142 G C -0.310 174.666 174.900 0.126 0.000 0.982 142 G CA -0.519 44.656 45.100 0.124 0.000 0.650 142 G HN 0.437 nan 8.290 nan 0.000 0.527 143 Y N 0.932 121.374 120.300 0.237 0.000 2.377 143 Y HA 0.435 4.986 4.550 0.001 0.000 0.330 143 Y C 1.795 177.794 175.900 0.165 0.000 1.108 143 Y CA 0.312 58.560 58.100 0.248 0.000 1.308 143 Y CB 0.943 39.576 38.460 0.288 0.000 1.216 143 Y HN 0.041 nan 8.280 nan 0.000 0.518 144 K N 2.213 122.772 120.400 0.266 0.000 2.314 144 K HA 0.304 4.625 4.320 0.001 0.000 0.198 144 K C 0.150 176.866 176.600 0.193 0.000 1.045 144 K CA 0.551 56.951 56.287 0.189 0.000 0.988 144 K CB 0.362 32.952 32.500 0.150 0.000 0.783 144 K HN 0.593 nan 8.250 nan 0.000 0.484 145 A N 1.308 124.246 122.820 0.197 0.000 2.393 145 A HA 0.651 4.972 4.320 0.001 0.000 0.306 145 A C -1.225 176.370 177.584 0.020 0.000 1.050 145 A CA -0.731 51.333 52.037 0.044 0.000 0.724 145 A CB 0.917 19.799 19.000 -0.197 0.000 1.248 145 A HN 0.058 nan 8.150 nan 0.000 0.424 146 I N 0.870 121.375 120.570 -0.109 0.000 2.569 146 I HA 0.478 4.648 4.170 0.001 0.000 0.290 146 I C 0.070 176.030 176.117 -0.262 0.000 1.088 146 I CA -0.317 60.865 61.300 -0.197 0.000 1.047 146 I CB 2.113 40.000 38.000 -0.188 0.000 1.237 146 I HN 0.731 nan 8.210 nan 0.000 0.421 147 R N 4.047 124.346 120.500 -0.335 0.000 2.254 147 R HA 0.836 5.176 4.340 0.001 0.000 0.318 147 R C -0.863 175.338 176.300 -0.165 0.000 1.031 147 R CA -0.463 55.460 56.100 -0.294 0.000 0.905 147 R CB 1.053 31.121 30.300 -0.386 0.000 1.050 147 R HN 0.848 nan 8.270 nan 0.000 0.456 148 A N 5.121 127.948 122.820 0.012 0.000 2.273 148 A HA 0.354 4.674 4.320 0.001 0.000 0.315 148 A C -1.024 176.635 177.584 0.126 0.000 1.256 148 A CA -0.744 51.279 52.037 -0.022 0.000 0.851 148 A CB 1.338 20.220 19.000 -0.197 0.000 1.172 148 A HN 0.631 nan 8.150 nan 0.000 0.508 149 Q N 1.017 120.858 119.800 0.067 0.000 2.340 149 Q HA 0.570 4.910 4.340 0.001 0.000 0.268 149 Q C -0.692 175.372 176.000 0.106 0.000 1.031 149 Q CA -0.279 55.611 55.803 0.144 0.000 0.804 149 Q CB 2.165 30.950 28.738 0.078 0.000 1.286 149 Q HN 0.692 nan 8.270 nan 0.000 0.448 150 T N 0.069 114.722 114.554 0.166 0.000 2.907 150 T HA 0.715 5.065 4.350 0.001 0.000 0.292 150 T C -0.192 174.628 174.700 0.200 0.000 1.043 150 T CA -0.400 61.792 62.100 0.153 0.000 1.003 150 T CB 1.369 70.326 68.868 0.149 0.000 1.084 150 T HN 0.653 nan 8.240 nan 0.000 0.483 151 G N 1.397 110.289 108.800 0.154 0.000 2.503 151 G HA2 0.520 4.481 3.960 0.001 0.000 0.257 151 G HA3 0.520 4.481 3.960 0.001 0.000 0.257 151 G C -0.766 174.165 174.900 0.052 0.000 1.214 151 G CA -0.375 44.791 45.100 0.109 0.000 0.839 151 G HN 0.746 nan 8.290 nan 0.000 0.559 152 V N 3.892 123.775 119.914 -0.052 0.000 2.334 152 V HA 0.291 4.411 4.120 0.001 0.000 0.281 152 V C -1.776 174.104 176.094 -0.357 0.000 1.016 152 V CA -1.467 60.644 62.300 -0.315 0.000 0.832 152 V CB 1.588 33.276 31.823 -0.226 0.000 0.999 152 V HN 0.698 nan 8.190 nan 0.000 0.439 153 P HA 0.234 nan 4.420 nan 0.000 0.267 153 P C 0.843 177.981 177.300 -0.270 0.000 1.209 153 P CA 1.115 64.029 63.100 -0.311 0.000 0.763 153 P CB 1.200 32.717 31.700 -0.306 0.000 0.816 154 G N 3.089 111.781 108.800 -0.179 0.000 2.352 154 G HA2 -0.177 3.783 3.960 0.001 0.000 0.204 154 G HA3 -0.177 3.783 3.960 0.001 0.000 0.204 154 G C 0.223 175.033 174.900 -0.150 0.000 1.004 154 G CA -0.299 44.708 45.100 -0.154 0.000 0.648 154 G HN 0.472 nan 8.290 nan 0.000 0.491 175 L N 3.575 124.885 121.223 0.144 0.000 2.359 175 L HA 0.683 5.023 4.340 0.001 0.000 0.256 175 L C -2.185 174.667 176.870 -0.031 0.000 1.026 175 L CA -2.474 52.386 54.840 0.033 0.000 0.828 175 L CB 2.577 44.587 42.059 -0.082 0.000 1.406 175 L HN 0.536 nan 8.230 nan 0.000 0.413 176 P HA 0.066 nan 4.420 nan 0.000 0.267 176 P C -0.766 176.458 177.300 -0.126 0.000 1.209 176 P CA -0.047 62.962 63.100 -0.153 0.000 0.763 176 P CB 0.838 32.397 31.700 -0.235 0.000 0.816 177 S N 1.665 117.291 115.700 -0.123 0.000 2.580 177 S HA 0.245 4.715 4.470 0.001 0.000 0.274 177 S C 0.338 174.883 174.600 -0.092 0.000 1.329 177 S CA -0.639 57.506 58.200 -0.093 0.000 1.036 177 S CB 0.691 63.840 63.200 -0.085 0.000 0.919 177 S HN 0.259 nan 8.310 nan 0.000 0.515 178 V N 3.424 123.315 119.914 -0.038 0.000 2.350 178 V HA 0.409 4.530 4.120 0.001 0.000 0.276 178 V C 0.550 176.673 176.094 0.049 0.000 1.028 178 V CA -0.702 61.600 62.300 0.003 0.000 0.860 178 V CB 0.860 32.690 31.823 0.012 0.000 0.990 178 V HN 1.034 nan 8.190 nan 0.000 0.453 179 T N 2.004 116.622 114.554 0.107 0.000 2.859 179 T HA 0.742 5.092 4.350 0.001 0.000 0.281 179 T C 0.325 175.149 174.700 0.208 0.000 1.005 179 T CA -0.393 61.812 62.100 0.175 0.000 1.025 179 T CB 1.794 70.832 68.868 0.285 0.000 0.977 179 T HN 0.791 nan 8.240 nan 0.000 0.458 180 G N 1.183 110.093 108.800 0.183 0.000 2.477 180 G HA2 0.538 4.498 3.960 0.001 0.000 0.304 180 G HA3 0.538 4.498 3.960 0.001 0.000 0.304 180 G C -1.503 173.571 174.900 0.290 0.000 1.175 180 G CA -0.936 44.269 45.100 0.175 0.000 0.907 180 G HN 0.817 nan 8.290 nan 0.000 0.509 181 W N 0.664 121.959 121.300 -0.009 0.000 3.372 181 W HA 0.491 5.151 4.660 0.001 0.000 0.315 181 W C -2.308 174.136 176.519 -0.124 0.000 1.223 181 W CA -0.635 56.682 57.345 -0.046 0.000 1.202 181 W CB 2.386 31.837 29.460 -0.014 0.000 1.367 181 W HN 0.599 nan 8.180 nan 0.000 0.531 182 D N 2.186 121.860 120.400 -1.210 0.000 2.616 182 D HA 0.254 4.894 4.640 0.001 0.000 0.238 182 D C 0.501 176.159 176.300 -1.070 0.000 1.354 182 D CA -0.122 53.369 54.000 -0.850 0.000 0.970 182 D CB 2.035 42.544 40.800 -0.485 0.000 1.369 182 D HN 0.133 nan 8.370 nan 0.000 0.585 183 T N 1.885 116.067 114.554 -0.619 0.000 2.708 183 T HA -0.168 4.182 4.350 0.001 0.000 0.266 183 T C 1.804 176.455 174.700 -0.081 0.000 1.037 183 T CA 1.032 63.024 62.100 -0.181 0.000 1.146 183 T CB -0.099 68.854 68.868 0.142 0.000 0.865 183 T HN 0.272 nan 8.240 nan 0.000 0.435 184 R N 1.787 122.227 120.500 -0.100 0.000 2.083 184 R HA -0.029 4.311 4.340 0.001 0.000 0.237 184 R C 2.099 178.360 176.300 -0.066 0.000 1.137 184 R CA 1.689 57.761 56.100 -0.047 0.000 0.951 184 R CB -0.503 29.762 30.300 -0.058 0.000 0.851 184 R HN 0.357 nan 8.270 nan 0.000 0.434 185 K N -0.416 119.886 120.400 -0.162 0.000 2.057 185 K HA -0.064 4.256 4.320 0.001 0.000 0.207 185 K C 2.053 178.597 176.600 -0.095 0.000 1.049 185 K CA 1.557 57.751 56.287 -0.156 0.000 0.931 185 K CB -0.241 32.108 32.500 -0.252 0.000 0.714 185 K HN 0.296 nan 8.250 nan 0.000 0.440 186 A N 1.265 123.990 122.820 -0.158 0.000 1.930 186 A HA -0.092 4.228 4.320 0.001 0.000 0.217 186 A C 2.086 179.800 177.584 0.217 0.000 1.175 186 A CA 1.071 53.137 52.037 0.048 0.000 0.627 186 A CB -0.541 18.486 19.000 0.045 0.000 0.815 186 A HN 0.155 nan 8.150 nan 0.000 0.443 187 L N -0.084 121.257 121.223 0.198 0.000 2.131 187 L HA -0.187 4.154 4.340 0.001 0.000 0.210 187 L C 1.954 178.894 176.870 0.118 0.000 1.092 187 L CA 1.056 56.001 54.840 0.174 0.000 0.759 187 L CB -0.494 41.653 42.059 0.148 0.000 0.903 187 L HN 0.405 nan 8.230 nan 0.000 0.435 188 N N -1.426 117.336 118.700 0.104 0.000 2.376 188 N HA -0.148 4.592 4.740 0.001 0.000 0.177 188 N C 1.591 177.191 175.510 0.149 0.000 1.024 188 N CA 0.924 54.033 53.050 0.098 0.000 0.893 188 N CB -0.002 38.529 38.487 0.072 0.000 0.980 188 N HN 0.299 nan 8.380 nan 0.000 0.439 189 Y N 1.331 121.637 120.300 0.011 0.000 2.266 189 Y HA 0.072 4.622 4.550 0.001 0.000 0.294 189 Y C 2.256 178.163 175.900 0.011 0.000 1.127 189 Y CA 0.469 58.570 58.100 0.002 0.000 1.140 189 Y CB -0.385 38.069 38.460 -0.009 0.000 1.071 189 Y HN -0.280 nan 8.280 nan 0.000 0.525 190 V N 1.610 121.609 119.914 0.141 0.000 2.278 190 V HA -0.301 3.819 4.120 0.001 0.000 0.251 190 V C -0.582 175.522 176.094 0.017 0.000 1.062 190 V CA 2.607 64.936 62.300 0.049 0.000 1.038 190 V CB -1.890 29.998 31.823 0.109 0.000 0.646 190 V HN 0.289 nan 8.190 nan 0.000 0.447 191 P HA -0.137 nan 4.420 nan 0.000 0.218 191 P C 1.583 178.858 177.300 -0.042 0.000 1.148 191 P CA 1.353 64.516 63.100 0.105 0.000 0.822 191 P CB -0.068 31.710 31.700 0.130 0.000 0.784 192 K N -0.968 119.345 120.400 -0.146 0.000 2.148 192 K HA -0.112 4.208 4.320 0.001 0.000 0.204 192 K C 1.921 178.292 176.600 -0.381 0.000 1.050 192 K CA 0.837 56.971 56.287 -0.256 0.000 0.942 192 K CB -0.777 31.550 32.500 -0.288 0.000 0.724 192 K HN 0.085 nan 8.250 nan 0.000 0.446 193 L N 0.472 121.429 121.223 -0.443 0.000 1.994 193 L HA -0.136 4.204 4.340 0.001 0.000 0.208 193 L C 1.789 178.299 176.870 -0.600 0.000 1.071 193 L CA 1.811 56.326 54.840 -0.541 0.000 0.745 193 L CB -0.536 41.160 42.059 -0.604 0.000 0.892 193 L HN 0.009 nan 8.230 nan 0.000 0.431 194 F N 0.167 119.884 119.950 -0.388 0.000 2.407 194 F HA -0.071 4.457 4.527 0.001 0.000 0.299 194 F C 2.529 177.823 175.800 -0.843 0.000 1.097 194 F CA 1.310 59.033 58.000 -0.461 0.000 1.422 194 F CB -0.474 38.350 39.000 -0.293 0.000 1.067 194 F HN 0.349 nan 8.300 nan 0.000 0.539 195 E N 0.477 120.121 120.200 -0.927 0.000 2.047 195 E HA -0.182 4.168 4.350 0.001 0.000 0.191 195 E C 2.000 178.339 176.600 -0.435 0.000 0.987 195 E CA 1.254 57.083 56.400 -0.952 0.000 0.799 195 E CB 0.004 29.380 29.700 -0.539 0.000 0.752 195 E HN 0.215 nan 8.360 nan 0.000 0.449 196 E N 0.741 120.721 120.200 -0.366 0.000 2.110 196 E HA -0.161 4.190 4.350 0.001 0.000 0.193 196 E C 2.333 178.760 176.600 -0.288 0.000 0.988 196 E CA 0.716 56.946 56.400 -0.283 0.000 0.804 196 E CB -0.213 29.324 29.700 -0.271 0.000 0.745 196 E HN 0.403 nan 8.360 nan 0.000 0.458 197 L N 0.568 121.614 121.223 -0.295 0.000 2.046 197 L HA -0.182 4.158 4.340 0.001 0.000 0.208 197 L C 2.546 179.315 176.870 -0.168 0.000 1.077 197 L CA 1.045 55.774 54.840 -0.186 0.000 0.747 197 L CB -0.255 41.705 42.059 -0.164 0.000 0.896 197 L HN -0.003 nan 8.230 nan 0.000 0.432 198 R N 0.269 120.626 120.500 -0.238 0.000 2.090 198 R HA -0.073 4.268 4.340 0.001 0.000 0.228 198 R C 2.148 178.331 176.300 -0.195 0.000 1.110 198 R CA 0.981 56.891 56.100 -0.316 0.000 0.973 198 R CB -0.390 29.655 30.300 -0.426 0.000 0.869 198 R HN 0.380 nan 8.270 nan 0.000 0.440 199 K N -0.343 119.961 120.400 -0.160 0.000 2.097 199 K HA -0.063 4.258 4.320 0.001 0.000 0.206 199 K C 1.887 178.385 176.600 -0.170 0.000 1.049 199 K CA 1.776 57.998 56.287 -0.109 0.000 0.933 199 K CB 0.010 32.442 32.500 -0.114 0.000 0.717 199 K HN 0.132 nan 8.250 nan 0.000 0.442 200 T N -0.379 113.989 114.554 -0.311 0.000 2.894 200 T HA -0.049 4.301 4.350 0.001 0.000 0.258 200 T C 1.082 175.445 174.700 -0.562 0.000 1.043 200 T CA 1.050 62.832 62.100 -0.530 0.000 1.141 200 T CB -0.085 68.247 68.868 -0.894 0.000 0.873 200 T HN 0.174 nan 8.240 nan 0.000 0.449 201 Y N 0.823 121.078 120.300 -0.076 0.000 2.467 201 Y HA 0.486 5.036 4.550 0.001 0.000 0.250 201 Y C 1.589 177.537 175.900 0.081 0.000 1.155 201 Y CA -0.404 57.687 58.100 -0.015 0.000 1.249 201 Y CB -0.095 38.285 38.460 -0.135 0.000 1.146 201 Y HN 0.373 nan 8.280 nan 0.000 0.524 202 G N 0.457 109.308 108.800 0.085 0.000 2.693 202 G HA2 -0.291 3.669 3.960 0.001 0.000 0.226 202 G HA3 -0.291 3.669 3.960 0.001 0.000 0.226 202 G C -0.122 174.758 174.900 -0.034 0.000 1.354 202 G CA -0.169 44.991 45.100 0.100 0.000 0.873 202 G HN 0.181 nan 8.290 nan 0.000 0.562 203 F N 0.841 120.856 119.950 0.109 0.000 2.641 203 F HA 0.254 4.781 4.527 0.000 0.000 0.302 203 F C 1.956 177.749 175.800 -0.011 0.000 1.098 203 F CA 0.323 58.373 58.000 0.083 0.000 1.318 203 F CB 0.577 39.616 39.000 0.066 0.000 1.035 203 F HN 0.352 nan 8.300 nan 0.000 0.551 204 D N -0.704 119.685 120.400 -0.018 0.000 2.183 204 D HA -0.071 4.569 4.640 0.001 0.000 0.203 204 D C 0.389 176.421 176.300 -0.447 0.000 0.969 204 D CA 1.125 54.955 54.000 -0.283 0.000 0.842 204 D CB -0.163 40.358 40.800 -0.466 0.000 0.957 204 D HN 0.333 nan 8.370 nan 0.000 0.484 205 H N -0.248 118.772 119.070 -0.083 0.000 2.472 205 H HA 0.250 4.806 4.556 0.001 0.000 0.335 205 H C 0.317 175.555 175.328 -0.150 0.000 1.136 205 H CA -0.407 55.546 56.048 -0.158 0.000 1.264 205 H CB 0.456 30.164 29.762 -0.089 0.000 1.486 205 H HN -0.018 nan 8.280 nan 0.000 0.517 206 H N 2.250 121.369 119.070 0.082 0.000 2.819 206 H HA 0.167 4.724 4.556 0.000 0.000 0.303 206 H C -0.136 175.153 175.328 -0.065 0.000 1.058 206 H CA -0.069 55.973 56.048 -0.009 0.000 1.471 206 H CB 0.294 29.905 29.762 -0.252 0.000 1.480 206 H HN 0.368 nan 8.280 nan 0.000 0.517 207 L N 4.960 126.254 121.223 0.119 0.000 2.322 207 L HA 0.334 4.674 4.340 0.001 0.000 0.281 207 L C -0.558 176.306 176.870 -0.009 0.000 1.014 207 L CA -0.840 54.049 54.840 0.081 0.000 0.815 207 L CB 1.289 43.483 42.059 0.226 0.000 1.247 207 L HN 0.219 nan 8.230 nan 0.000 0.421 208 L N 2.234 123.392 121.223 -0.108 0.000 2.341 208 L HA 0.586 4.927 4.340 0.001 0.000 0.267 208 L C -0.677 176.239 176.870 0.077 0.000 1.009 208 L CA -0.531 54.165 54.840 -0.239 0.000 0.819 208 L CB 1.760 43.322 42.059 -0.829 0.000 1.323 208 L HN 0.407 nan 8.230 nan 0.000 0.425 209 H N 0.034 119.131 119.070 0.044 0.000 2.806 209 H HA 0.501 5.057 4.556 0.000 0.000 0.367 209 H C -1.735 173.701 175.328 0.181 0.000 1.136 209 H CA -0.626 55.524 56.048 0.169 0.000 1.178 209 H CB 1.728 31.573 29.762 0.139 0.000 1.718 209 H HN 0.534 nan 8.280 nan 0.000 0.540 210 D N 2.460 122.591 120.400 -0.448 0.000 2.392 210 D HA 0.229 4.869 4.640 0.001 0.000 0.228 210 D C 1.083 177.154 176.300 -0.381 0.000 1.074 210 D CA 0.011 53.851 54.000 -0.267 0.000 0.838 210 D CB 1.233 41.977 40.800 -0.094 0.000 1.067 210 D HN 0.889 nan 8.370 nan 0.000 0.511 211 G N 2.116 110.829 108.800 -0.145 0.000 2.534 211 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 211 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 211 G C 0.874 175.745 174.900 -0.048 0.000 1.128 211 G CA 0.082 45.247 45.100 0.109 0.000 0.784 211 G HN 0.856 nan 8.290 nan 0.000 0.542 212 H N 0.865 119.689 119.070 -0.410 0.000 2.604 212 H HA -0.191 4.366 4.556 0.001 0.000 0.321 212 H C 0.541 175.520 175.328 -0.582 0.000 1.132 212 H CA 1.111 56.782 56.048 -0.629 0.000 1.129 212 H CB -1.520 27.910 29.762 -0.554 0.000 1.526 212 H HN 0.787 nan 8.280 nan 0.000 0.415 213 H N -1.960 116.983 119.070 -0.213 0.000 3.141 213 H HA -0.207 4.349 4.556 0.000 0.000 0.260 213 H C 1.555 176.723 175.328 -0.266 0.000 1.132 213 H CA 1.206 57.129 56.048 -0.209 0.000 1.171 213 H CB -0.807 28.796 29.762 -0.265 0.000 1.274 213 H HN 0.479 nan 8.280 nan 0.000 0.329 214 R N 0.275 120.598 120.500 -0.296 0.000 2.235 214 R HA 0.064 4.404 4.340 0.001 0.000 0.213 214 R C 0.442 176.602 176.300 -0.233 0.000 1.059 214 R CA 0.688 56.465 56.100 -0.537 0.000 0.997 214 R CB -0.015 29.430 30.300 -1.426 0.000 0.884 214 R HN 0.357 nan 8.270 nan 0.000 0.462 215 Y N -0.041 120.350 120.300 0.152 0.000 2.528 215 Y HA 0.250 4.800 4.550 0.001 0.000 0.335 215 Y C 1.132 177.125 175.900 0.155 0.000 1.093 215 Y CA -1.097 57.136 58.100 0.222 0.000 1.134 215 Y CB 0.908 39.457 38.460 0.148 0.000 1.253 215 Y HN -0.149 nan 8.280 nan 0.000 0.478 216 T N -1.919 112.842 114.554 0.345 0.000 2.847 216 T HA 0.227 4.577 4.350 0.001 0.000 0.279 216 T C -2.152 172.620 174.700 0.120 0.000 0.984 216 T CA -1.897 60.328 62.100 0.208 0.000 0.988 216 T CB 1.290 70.281 68.868 0.204 0.000 1.040 216 T HN 0.309 nan 8.240 nan 0.000 0.528 217 P HA -0.162 nan 4.420 nan 0.000 0.215 217 P C 1.861 179.146 177.300 -0.025 0.000 1.153 217 P CA 0.853 63.941 63.100 -0.019 0.000 0.853 217 P CB 0.019 31.718 31.700 -0.002 0.000 0.788 218 Q N 0.553 120.353 119.800 0.000 0.000 2.084 218 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 218 Q C 1.882 177.870 176.000 -0.020 0.000 0.978 218 Q CA 1.872 57.653 55.803 -0.036 0.000 0.844 218 Q CB -0.487 28.238 28.738 -0.020 0.000 0.898 218 Q HN 0.351 nan 8.270 nan 0.000 0.426 219 E N 0.125 120.359 120.200 0.057 0.000 2.110 219 E HA -0.138 4.213 4.350 0.001 0.000 0.193 219 E C 1.939 178.528 176.600 -0.019 0.000 0.988 219 E CA 0.992 57.451 56.400 0.098 0.000 0.804 219 E CB -0.130 29.748 29.700 0.296 0.000 0.745 219 E HN 0.457 nan 8.360 nan 0.000 0.458 220 A N 1.517 124.310 122.820 -0.045 0.000 1.898 220 A HA -0.070 4.251 4.320 0.001 0.000 0.216 220 A C 2.394 179.879 177.584 -0.166 0.000 1.181 220 A CA 1.540 53.468 52.037 -0.182 0.000 0.620 220 A CB -0.571 18.318 19.000 -0.184 0.000 0.819 220 A HN 0.286 nan 8.150 nan 0.000 0.442 221 A N 0.406 123.156 122.820 -0.115 0.000 1.902 221 A HA -0.214 4.106 4.320 0.001 0.000 0.217 221 A C 2.023 179.562 177.584 -0.076 0.000 1.181 221 A CA 2.077 54.066 52.037 -0.080 0.000 0.623 221 A CB -0.684 18.265 19.000 -0.086 0.000 0.818 221 A HN 0.585 nan 8.150 nan 0.000 0.443 222 N N 0.063 118.712 118.700 -0.086 0.000 2.084 222 N HA -0.150 4.591 4.740 0.001 0.000 0.190 222 N C 1.608 177.077 175.510 -0.069 0.000 1.030 222 N CA 1.817 54.829 53.050 -0.064 0.000 0.849 222 N CB -0.528 37.935 38.487 -0.041 0.000 1.012 222 N HN 0.316 nan 8.380 nan 0.000 0.423 223 L N 0.535 121.686 121.223 -0.119 0.000 1.994 223 L HA 0.071 4.411 4.340 0.001 0.000 0.208 223 L C 2.188 178.987 176.870 -0.117 0.000 1.071 223 L CA 2.312 57.062 54.840 -0.150 0.000 0.745 223 L CB -1.327 40.528 42.059 -0.340 0.000 0.892 223 L HN 0.260 nan 8.230 nan 0.000 0.431 224 G N -0.743 107.983 108.800 -0.125 0.000 2.469 224 G HA2 -0.381 3.580 3.960 0.001 0.000 0.219 224 G HA3 -0.381 3.580 3.960 0.001 0.000 0.219 224 G C 1.729 176.589 174.900 -0.066 0.000 1.150 224 G CA 1.029 46.074 45.100 -0.092 0.000 0.763 224 G HN 0.481 nan 8.290 nan 0.000 0.561 225 K N -0.251 120.119 120.400 -0.050 0.000 2.057 225 K HA 0.028 4.348 4.320 0.001 0.000 0.207 225 K C 2.559 179.128 176.600 -0.051 0.000 1.049 225 K CA 1.133 57.397 56.287 -0.038 0.000 0.931 225 K CB -0.224 32.267 32.500 -0.016 0.000 0.714 225 K HN 0.307 nan 8.250 nan 0.000 0.440 226 M N 0.578 120.156 119.600 -0.037 0.000 2.374 226 M HA -0.096 4.384 4.480 0.001 0.000 0.264 226 M C 1.608 177.907 176.300 -0.002 0.000 1.067 226 M CA 1.077 56.371 55.300 -0.010 0.000 1.103 226 M CB 0.069 32.685 32.600 0.026 0.000 1.402 226 M HN 0.178 nan 8.290 nan 0.000 0.444 227 L N -1.022 120.185 121.223 -0.027 0.000 2.529 227 L HA -0.001 4.339 4.340 0.001 0.000 0.223 227 L C 1.908 178.709 176.870 -0.115 0.000 1.113 227 L CA 0.165 55.005 54.840 0.001 0.000 0.861 227 L CB -0.357 41.650 42.059 -0.087 0.000 1.012 227 L HN 0.266 nan 8.230 nan 0.000 0.461 228 E N 0.882 120.998 120.200 -0.140 0.000 2.114 228 E HA -0.237 4.114 4.350 0.001 0.000 0.199 228 E C -0.669 175.810 176.600 -0.202 0.000 1.008 228 E CA 1.503 57.823 56.400 -0.134 0.000 0.810 228 E CB -0.693 28.945 29.700 -0.103 0.000 0.739 228 E HN 0.449 nan 8.360 nan 0.000 0.456 229 P HA -0.132 nan 4.420 nan 0.000 0.226 229 P C 0.112 177.208 177.300 -0.339 0.000 1.153 229 P CA 1.076 63.884 63.100 -0.487 0.000 0.777 229 P CB 0.034 31.283 31.700 -0.752 0.000 0.794 230 Y N -1.116 119.288 120.300 0.173 0.000 2.468 230 Y HA 0.196 4.746 4.550 0.001 0.000 0.268 230 Y C 0.696 176.737 175.900 0.235 0.000 1.177 230 Y CA -0.793 57.441 58.100 0.223 0.000 1.265 230 Y CB -0.995 37.529 38.460 0.105 0.000 1.103 230 Y HN -0.137 nan 8.280 nan 0.000 0.522 231 Q N 0.445 120.401 119.800 0.260 0.000 2.439 231 Q HA -0.209 4.131 4.340 0.001 0.000 0.361 231 Q C -0.740 175.366 176.000 0.177 0.000 1.408 231 Q CA 0.410 56.344 55.803 0.218 0.000 1.052 231 Q CB -1.478 27.463 28.738 0.338 0.000 1.233 231 Q HN 0.409 nan 8.270 nan 0.000 0.347 232 L N -0.021 121.245 121.223 0.072 0.000 2.436 232 L HA 0.133 4.473 4.340 0.001 0.000 0.265 232 L C 1.564 178.499 176.870 0.108 0.000 1.168 232 L CA 0.416 55.274 54.840 0.030 0.000 0.815 232 L CB -0.010 41.969 42.059 -0.134 0.000 1.109 232 L HN 0.398 nan 8.230 nan 0.000 0.462 233 F N 1.765 121.673 119.950 -0.069 0.000 2.186 233 F HA -0.002 4.525 4.527 0.000 0.000 0.299 233 F C 0.049 175.843 175.800 -0.011 0.000 1.090 233 F CA 0.897 58.823 58.000 -0.123 0.000 1.307 233 F CB 0.251 39.010 39.000 -0.401 0.000 1.019 233 F HN 0.514 nan 8.300 nan 0.000 0.489 234 W N -0.276 121.004 121.300 -0.033 0.000 3.173 234 W HA 0.459 5.120 4.660 0.000 0.000 0.313 234 W C -2.735 173.734 176.519 -0.083 0.000 1.228 234 W CA -2.402 54.883 57.345 -0.100 0.000 1.185 234 W CB -0.132 29.218 29.460 -0.182 0.000 1.390 234 W HN -0.102 nan 8.180 nan 0.000 0.568 235 L N 3.030 124.421 121.223 0.280 0.000 2.298 235 L HA 0.569 4.910 4.340 0.001 0.000 0.284 235 L C -0.084 176.769 176.870 -0.029 0.000 1.013 235 L CA -0.643 54.282 54.840 0.141 0.000 0.824 235 L CB 1.195 43.268 42.059 0.023 0.000 1.221 235 L HN 0.601 nan 8.230 nan 0.000 0.418 236 E N 3.217 123.373 120.200 -0.075 0.000 2.242 236 E HA 0.210 4.560 4.350 0.001 0.000 0.275 236 E C -0.602 175.862 176.600 -0.228 0.000 1.002 236 E CA -0.508 55.702 56.400 -0.315 0.000 0.841 236 E CB 0.847 30.362 29.700 -0.308 0.000 1.109 236 E HN 0.691 nan 8.360 nan 0.000 0.394 237 D N 2.614 122.870 120.400 -0.240 0.000 2.745 237 D HA -0.233 4.407 4.640 0.001 0.000 0.225 237 D C 1.228 177.430 176.300 -0.163 0.000 1.212 237 D CA 0.948 54.808 54.000 -0.234 0.000 0.632 237 D CB -1.786 38.602 40.800 -0.687 0.000 0.994 237 D HN 0.577 nan 8.370 nan 0.000 0.407 238 C N -2.461 116.801 119.300 -0.064 0.000 2.413 238 C HA -0.014 4.447 4.460 0.001 0.000 0.276 238 C C 1.320 176.330 174.990 0.033 0.000 1.248 238 C CA 0.942 59.929 59.018 -0.052 0.000 1.742 238 C CB -0.469 27.145 27.740 -0.209 0.000 2.017 238 C HN 0.559 nan 8.230 nan 0.000 0.481 239 T N -0.210 114.324 114.554 -0.032 0.000 2.900 239 T HA 0.583 4.933 4.350 0.001 0.000 0.303 239 T C -3.143 171.668 174.700 0.184 0.000 1.142 239 T CA -0.910 61.222 62.100 0.052 0.000 1.007 239 T CB 1.500 70.349 68.868 -0.032 0.000 1.156 239 T HN 0.022 nan 8.240 nan 0.000 0.490 240 P HA 0.246 nan 4.420 nan 0.000 0.264 240 P C -0.771 176.651 177.300 0.205 0.000 1.183 240 P CA 0.081 63.257 63.100 0.126 0.000 0.763 240 P CB 0.437 32.118 31.700 -0.031 0.000 0.807 241 A N 3.107 126.066 122.820 0.232 0.000 2.630 241 A HA 0.131 4.451 4.320 0.001 0.000 0.290 241 A C 1.431 179.076 177.584 0.102 0.000 1.267 241 A CA -0.078 52.094 52.037 0.224 0.000 0.950 241 A CB -0.523 18.619 19.000 0.237 0.000 1.144 241 A HN 0.428 nan 8.150 nan 0.000 0.527 242 E N 0.721 120.957 120.200 0.061 0.000 2.118 242 E HA -0.139 4.211 4.350 0.001 0.000 0.195 242 E C 0.891 177.489 176.600 -0.003 0.000 0.992 242 E CA 0.948 57.352 56.400 0.006 0.000 0.804 242 E CB 0.008 29.705 29.700 -0.005 0.000 0.741 242 E HN 0.560 nan 8.360 nan 0.000 0.458 243 N N 0.916 119.632 118.700 0.027 0.000 2.500 243 N HA 0.018 4.759 4.740 0.001 0.000 0.236 243 N C -0.030 175.511 175.510 0.050 0.000 1.022 243 N CA 0.107 53.174 53.050 0.028 0.000 0.935 243 N CB 0.712 39.222 38.487 0.039 0.000 1.147 243 N HN 0.107 nan 8.380 nan 0.000 0.512 244 Q N 1.713 121.518 119.800 0.009 0.000 2.291 244 Q HA -0.121 4.219 4.340 0.001 0.000 0.206 244 Q C 0.580 176.614 176.000 0.057 0.000 0.976 244 Q CA 1.177 56.979 55.803 -0.002 0.000 0.875 244 Q CB 0.252 28.947 28.738 -0.072 0.000 0.927 244 Q HN 0.693 nan 8.270 nan 0.000 0.450 245 E N 0.557 120.793 120.200 0.059 0.000 2.338 245 E HA -0.119 4.231 4.350 0.001 0.000 0.197 245 E C 1.863 178.535 176.600 0.120 0.000 1.007 245 E CA 0.529 56.972 56.400 0.072 0.000 0.849 245 E CB -0.065 29.664 29.700 0.047 0.000 0.774 245 E HN 0.346 nan 8.360 nan 0.000 0.506 246 A N 0.778 123.692 122.820 0.156 0.000 2.024 246 A HA -0.178 4.142 4.320 0.001 0.000 0.220 246 A C 1.604 179.309 177.584 0.202 0.000 1.164 246 A CA 1.079 53.219 52.037 0.172 0.000 0.643 246 A CB -0.525 18.591 19.000 0.195 0.000 0.806 246 A HN 0.190 nan 8.150 nan 0.000 0.451 247 F N -0.592 119.370 119.950 0.020 0.000 2.780 247 F HA 0.120 4.648 4.527 0.001 0.000 0.299 247 F C 2.120 177.928 175.800 0.014 0.000 1.146 247 F CA 0.543 58.552 58.000 0.015 0.000 1.428 247 F CB -0.237 38.766 39.000 0.004 0.000 1.115 247 F HN 0.234 nan 8.300 nan 0.000 0.583 248 R N 0.233 120.830 120.500 0.161 0.000 2.075 248 R HA -0.128 4.213 4.340 0.001 0.000 0.232 248 R C 2.092 178.439 176.300 0.078 0.000 1.126 248 R CA 1.282 57.439 56.100 0.096 0.000 0.963 248 R CB -0.384 29.959 30.300 0.071 0.000 0.858 248 R HN 0.296 nan 8.270 nan 0.000 0.435 249 L N 0.187 121.459 121.223 0.081 0.000 2.046 249 L HA -0.170 4.171 4.340 0.001 0.000 0.208 249 L C 2.335 179.293 176.870 0.148 0.000 1.077 249 L CA 0.999 55.916 54.840 0.128 0.000 0.747 249 L CB -0.237 41.870 42.059 0.079 0.000 0.896 249 L HN 0.119 nan 8.230 nan 0.000 0.432 250 V N -0.411 119.515 119.914 0.020 0.000 2.237 250 V HA -0.298 3.823 4.120 0.001 0.000 0.245 250 V C 2.582 178.686 176.094 0.017 0.000 1.046 250 V CA 1.899 64.179 62.300 -0.034 0.000 1.007 250 V CB -0.665 31.025 31.823 -0.221 0.000 0.638 250 V HN 0.393 nan 8.190 nan 0.000 0.445 251 R N 0.396 120.910 120.500 0.024 0.000 2.139 251 R HA -0.214 4.126 4.340 0.001 0.000 0.243 251 R C 2.326 178.625 176.300 -0.001 0.000 1.145 251 R CA 2.005 58.122 56.100 0.028 0.000 0.976 251 R CB -0.709 29.624 30.300 0.055 0.000 0.866 251 R HN 0.716 nan 8.270 nan 0.000 0.449 252 Q N -1.282 118.515 119.800 -0.006 0.000 2.230 252 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 252 Q C 0.641 176.474 176.000 -0.278 0.000 0.963 252 Q CA 1.605 57.331 55.803 -0.129 0.000 0.866 252 Q CB 0.088 28.737 28.738 -0.148 0.000 0.931 252 Q HN 0.587 nan 8.270 nan 0.000 0.452 253 H N -1.279 117.776 119.070 -0.025 0.000 2.652 253 H HA 0.281 4.838 4.556 0.001 0.000 0.274 253 H C -0.570 174.736 175.328 -0.036 0.000 1.021 253 H CA 0.570 56.600 56.048 -0.029 0.000 1.187 253 H CB 1.299 31.044 29.762 -0.030 0.000 1.505 253 H HN 0.008 nan 8.280 nan 0.000 0.530 254 T N -0.332 114.245 114.554 0.039 0.000 2.894 254 T HA 0.294 4.645 4.350 0.001 0.000 0.309 254 T C 0.454 175.146 174.700 -0.013 0.000 1.208 254 T CA -0.568 61.535 62.100 0.005 0.000 1.016 254 T CB 1.264 70.127 68.868 -0.008 0.000 1.192 254 T HN -0.025 nan 8.240 nan 0.000 0.491 255 V N 0.728 120.629 119.914 -0.020 0.000 3.621 255 V HA 0.378 4.498 4.120 0.001 0.000 0.285 255 V C 0.939 177.025 176.094 -0.014 0.000 1.346 255 V CA -0.098 62.191 62.300 -0.020 0.000 1.104 255 V CB -0.643 31.165 31.823 -0.025 0.000 0.913 255 V HN 0.824 nan 8.190 nan 0.000 0.432 256 T N 4.284 118.828 114.554 -0.016 0.000 2.902 256 T HA 0.260 4.611 4.350 0.001 0.000 0.301 256 T C -2.299 172.410 174.700 0.015 0.000 1.012 256 T CA -0.007 62.087 62.100 -0.009 0.000 1.151 256 T CB 0.806 69.656 68.868 -0.030 0.000 0.946 256 T HN 0.362 nan 8.240 nan 0.000 0.542 257 P HA 0.225 nan 4.420 nan 0.000 0.268 257 P C -0.722 176.648 177.300 0.117 0.000 1.204 257 P CA -0.116 63.036 63.100 0.086 0.000 0.768 257 P CB 0.421 32.195 31.700 0.122 0.000 0.842 258 L N 2.156 123.442 121.223 0.106 0.000 2.334 258 L HA 0.821 5.161 4.340 0.001 0.000 0.276 258 L C 0.168 177.050 176.870 0.019 0.000 1.014 258 L CA -0.809 54.084 54.840 0.087 0.000 0.815 258 L CB 1.906 44.071 42.059 0.176 0.000 1.268 258 L HN 0.342 nan 8.230 nan 0.000 0.428 259 A N 2.470 125.167 122.820 -0.206 0.000 2.475 259 A HA 0.922 5.242 4.320 0.001 0.000 0.301 259 A C -1.306 176.020 177.584 -0.429 0.000 1.059 259 A CA -0.599 51.139 52.037 -0.498 0.000 0.710 259 A CB 2.356 20.463 19.000 -1.488 0.000 1.288 259 A HN 0.489 nan 8.150 nan 0.000 0.408 260 V N 0.114 119.763 119.914 -0.441 0.000 3.300 260 V HA 0.710 4.831 4.120 0.001 0.000 0.289 260 V C 0.540 176.241 176.094 -0.655 0.000 1.533 260 V CA 0.757 62.774 62.300 -0.471 0.000 1.059 260 V CB 1.903 33.475 31.823 -0.418 0.000 1.161 260 V HN 2.608 nan 8.190 nan 0.000 0.462 261 G N 2.102 110.254 108.800 -1.080 0.000 2.296 261 G HA2 -0.169 3.791 3.960 0.001 0.000 0.188 261 G HA3 -0.169 3.791 3.960 0.001 0.000 0.188 261 G C 0.650 175.076 174.900 -0.790 0.000 1.000 261 G CA 1.055 45.239 45.100 -1.526 0.000 0.672 261 G HN 1.449 nan 8.290 nan 0.000 0.483 262 E N 1.103 120.999 120.200 -0.507 0.000 2.219 262 E HA -0.134 4.216 4.350 0.001 0.000 0.198 262 E C 2.360 178.792 176.600 -0.281 0.000 0.998 262 E CA 1.558 57.741 56.400 -0.362 0.000 0.818 262 E CB -0.439 28.903 29.700 -0.597 0.000 0.741 262 E HN 0.995 nan 8.360 nan 0.000 0.477 263 I N -2.207 118.198 120.570 -0.275 0.000 3.793 263 I HA 0.206 4.376 4.170 0.001 0.000 0.315 263 I C -0.149 176.049 176.117 0.135 0.000 1.275 263 I CA -0.648 60.606 61.300 -0.077 0.000 1.214 263 I CB -0.101 37.853 38.000 -0.078 0.000 1.018 263 I HN -0.234 nan 8.210 nan 0.000 0.439 264 F N 3.773 123.704 119.950 -0.032 0.000 2.459 264 F HA 0.171 4.699 4.527 0.000 0.000 0.346 264 F C 1.223 177.043 175.800 0.032 0.000 1.128 264 F CA -0.947 57.050 58.000 -0.005 0.000 1.268 264 F CB 0.217 39.206 39.000 -0.018 0.000 1.161 264 F HN 0.267 nan 8.300 nan 0.000 0.583 265 N N -1.803 117.042 118.700 0.243 0.000 2.166 265 N HA 0.108 4.848 4.740 0.001 0.000 0.213 265 N C -0.192 175.439 175.510 0.201 0.000 1.222 265 N CA 0.163 53.324 53.050 0.184 0.000 0.900 265 N CB 0.562 39.126 38.487 0.129 0.000 1.055 265 N HN 0.512 nan 8.380 nan 0.000 0.515 266 T N -3.831 110.845 114.554 0.203 0.000 2.816 266 T HA 0.332 4.682 4.350 0.001 0.000 0.299 266 T C 0.385 175.164 174.700 0.132 0.000 1.230 266 T CA -0.954 61.292 62.100 0.244 0.000 1.007 266 T CB 0.922 69.974 68.868 0.307 0.000 1.289 266 T HN -0.006 nan 8.240 nan 0.000 0.508 267 I N -0.213 120.411 120.570 0.090 0.000 2.567 267 I HA 0.039 4.210 4.170 0.001 0.000 0.257 267 I C 1.224 177.079 176.117 -0.436 0.000 1.184 267 I CA 0.934 62.032 61.300 -0.336 0.000 1.451 267 I CB -0.009 37.605 38.000 -0.642 0.000 1.089 267 I HN 0.768 nan 8.210 nan 0.000 0.441 268 W N 0.772 122.086 121.300 0.023 0.000 2.721 268 W HA -0.091 4.569 4.660 0.001 0.000 0.245 268 W C 1.684 178.098 176.519 -0.175 0.000 1.276 268 W CA -0.038 57.276 57.345 -0.050 0.000 1.342 268 W CB -0.332 29.125 29.460 -0.004 0.000 1.135 268 W HN 0.143 nan 8.180 nan 0.000 0.654 269 D N -0.386 119.905 120.400 -0.182 0.000 2.348 269 D HA 0.077 4.717 4.640 0.001 0.000 0.211 269 D C 1.719 177.527 176.300 -0.821 0.000 0.998 269 D CA 0.869 54.510 54.000 -0.599 0.000 0.873 269 D CB 0.231 40.433 40.800 -0.998 0.000 0.925 269 D HN 0.221 nan 8.370 nan 0.000 0.524 270 A N 0.584 123.142 122.820 -0.436 0.000 2.600 270 A HA 0.079 4.400 4.320 0.001 0.000 0.252 270 A C 1.726 179.206 177.584 -0.174 0.000 1.200 270 A CA -0.043 51.841 52.037 -0.255 0.000 0.981 270 A CB 0.104 19.083 19.000 -0.034 0.000 1.207 270 A HN 0.115 nan 8.150 nan 0.000 0.577 271 E N 0.846 120.949 120.200 -0.163 0.000 2.070 271 E HA -0.276 4.074 4.350 0.001 0.000 0.197 271 E C 0.755 177.279 176.600 -0.127 0.000 1.004 271 E CA 1.730 58.051 56.400 -0.131 0.000 0.805 271 E CB -0.426 29.241 29.700 -0.054 0.000 0.744 271 E HN 0.407 nan 8.360 nan 0.000 0.451 272 D N 0.753 121.090 120.400 -0.105 0.000 2.149 272 D HA -0.043 4.597 4.640 0.001 0.000 0.201 272 D C 2.262 178.474 176.300 -0.146 0.000 0.972 272 D CA 0.762 54.697 54.000 -0.109 0.000 0.835 272 D CB -0.115 40.646 40.800 -0.066 0.000 0.966 272 D HN 0.241 nan 8.370 nan 0.000 0.476 273 L N 0.538 121.666 121.223 -0.158 0.000 2.083 273 L HA -0.137 4.203 4.340 0.001 0.000 0.209 273 L C 2.474 179.228 176.870 -0.193 0.000 1.083 273 L CA 0.797 55.531 54.840 -0.177 0.000 0.752 273 L CB -0.225 41.699 42.059 -0.225 0.000 0.899 273 L HN 0.015 nan 8.230 nan 0.000 0.433 274 I N -0.940 119.503 120.570 -0.212 0.000 2.206 274 I HA -0.240 3.930 4.170 0.001 0.000 0.239 274 I C 2.508 178.287 176.117 -0.563 0.000 1.078 274 I CA 1.069 62.210 61.300 -0.267 0.000 1.367 274 I CB -0.315 37.578 38.000 -0.178 0.000 1.078 274 I HN 0.245 nan 8.210 nan 0.000 0.413 275 Q N 0.678 120.116 119.800 -0.603 0.000 2.234 275 Q HA -0.159 4.181 4.340 0.001 0.000 0.206 275 Q C 1.242 176.837 176.000 -0.675 0.000 0.980 275 Q CA 1.054 56.295 55.803 -0.938 0.000 0.869 275 Q CB -0.128 28.380 28.738 -0.384 0.000 0.912 275 Q HN 0.467 nan 8.270 nan 0.000 0.436 276 N N 0.443 118.920 118.700 -0.370 0.000 2.336 276 N HA -0.001 4.739 4.740 0.001 0.000 0.189 276 N C -0.607 174.803 175.510 -0.166 0.000 1.113 276 N CA 0.226 53.155 53.050 -0.202 0.000 0.858 276 N CB 0.595 39.016 38.487 -0.110 0.000 0.970 276 N HN 0.207 nan 8.380 nan 0.000 0.471 277 Q N 0.035 119.689 119.800 -0.244 0.000 2.463 277 Q HA -0.168 4.172 4.340 0.001 0.000 0.299 277 Q C 0.335 176.297 176.000 -0.064 0.000 1.353 277 Q CA 0.261 55.987 55.803 -0.127 0.000 0.828 277 Q CB -1.893 26.822 28.738 -0.038 0.000 1.157 277 Q HN 0.425 nan 8.270 nan 0.000 0.436 278 L N -0.387 120.798 121.223 -0.063 0.000 2.529 278 L HA 0.262 4.602 4.340 0.001 0.000 0.223 278 L C 1.166 178.071 176.870 0.058 0.000 1.113 278 L CA 0.506 55.361 54.840 0.024 0.000 0.861 278 L CB 0.092 42.182 42.059 0.051 0.000 1.012 278 L HN 0.395 nan 8.230 nan 0.000 0.461 279 I N -5.660 114.890 120.570 -0.033 0.000 2.969 279 I HA 0.412 4.582 4.170 0.001 0.000 0.307 279 I C -0.403 175.664 176.117 -0.083 0.000 1.149 279 I CA -0.748 60.531 61.300 -0.034 0.000 1.008 279 I CB 2.208 40.139 38.000 -0.116 0.000 1.232 279 I HN -0.223 nan 8.210 nan 0.000 0.435 280 D N 1.339 121.685 120.400 -0.091 0.000 2.423 280 D HA 0.141 4.781 4.640 0.001 0.000 0.212 280 D C -0.756 175.222 176.300 -0.536 0.000 1.060 280 D CA 1.211 55.044 54.000 -0.278 0.000 0.872 280 D CB 0.580 41.237 40.800 -0.239 0.000 1.012 280 D HN 0.468 nan 8.370 nan 0.000 0.503 281 Y N 0.182 120.410 120.300 -0.119 0.000 2.457 281 Y HA 0.381 4.931 4.550 0.001 0.000 0.343 281 Y C -0.574 175.213 175.900 -0.188 0.000 0.994 281 Y CA -1.183 56.847 58.100 -0.116 0.000 1.031 281 Y CB 2.132 40.556 38.460 -0.061 0.000 1.246 281 Y HN -0.274 nan 8.280 nan 0.000 0.449 282 I N 3.862 124.444 120.570 0.020 0.000 2.336 282 I HA 0.427 4.598 4.170 0.001 0.000 0.292 282 I C 0.404 176.509 176.117 -0.020 0.000 0.991 282 I CA -0.501 60.778 61.300 -0.035 0.000 1.227 282 I CB 0.881 38.884 38.000 0.006 0.000 1.366 282 I HN 0.627 nan 8.210 nan 0.000 0.466 283 R N 5.888 126.310 120.500 -0.130 0.000 2.334 283 R HA 0.375 4.715 4.340 0.001 0.000 0.216 283 R C 0.423 176.710 176.300 -0.022 0.000 0.905 283 R CA -0.013 56.038 56.100 -0.081 0.000 1.064 283 R CB -0.259 29.916 30.300 -0.208 0.000 1.046 283 R HN 0.696 nan 8.270 nan 0.000 0.508 284 A N 1.996 124.804 122.820 -0.020 0.000 2.555 284 A HA 0.145 4.465 4.320 0.001 0.000 0.233 284 A C 0.786 178.400 177.584 0.050 0.000 1.060 284 A CA 0.362 52.419 52.037 0.033 0.000 0.759 284 A CB 0.158 19.207 19.000 0.082 0.000 0.995 284 A HN 0.345 nan 8.150 nan 0.000 0.506 285 T N -1.345 113.250 114.554 0.068 0.000 2.927 285 T HA 0.471 4.821 4.350 0.001 0.000 0.286 285 T C 0.930 175.631 174.700 0.001 0.000 1.040 285 T CA -0.126 62.004 62.100 0.049 0.000 1.010 285 T CB 1.010 69.949 68.868 0.119 0.000 1.177 285 T HN 0.415 nan 8.240 nan 0.000 0.546 286 V N 0.858 120.748 119.914 -0.039 0.000 2.515 286 V HA -0.081 4.040 4.120 0.001 0.000 0.250 286 V C 2.544 178.670 176.094 0.053 0.000 1.058 286 V CA 1.674 63.951 62.300 -0.038 0.000 1.064 286 V CB -0.430 31.363 31.823 -0.049 0.000 0.675 286 V HN 0.757 nan 8.190 nan 0.000 0.461 287 V N 0.334 120.289 119.914 0.067 0.000 2.725 287 V HA 0.091 4.211 4.120 0.001 0.000 0.247 287 V C 2.245 178.403 176.094 0.107 0.000 1.058 287 V CA 1.900 64.254 62.300 0.091 0.000 1.080 287 V CB 0.141 32.015 31.823 0.084 0.000 0.713 287 V HN 0.516 nan 8.190 nan 0.000 0.465 288 G N -0.577 108.291 108.800 0.114 0.000 2.453 288 G HA2 0.091 4.051 3.960 0.001 0.000 0.215 288 G HA3 0.091 4.051 3.960 0.001 0.000 0.215 288 G C 1.149 176.131 174.900 0.137 0.000 1.147 288 G CA 0.661 45.832 45.100 0.119 0.000 0.802 288 G HN 0.736 nan 8.290 nan 0.000 0.535 289 A N -0.097 122.814 122.820 0.151 0.000 2.842 289 A HA 0.554 4.874 4.320 0.001 0.000 0.298 289 A C 1.445 179.205 177.584 0.293 0.000 1.293 289 A CA 0.701 52.868 52.037 0.217 0.000 0.959 289 A CB -0.700 18.424 19.000 0.205 0.000 1.119 289 A HN 1.499 nan 8.150 nan 0.000 0.564 290 G N -1.174 107.780 108.800 0.257 0.000 2.160 290 G HA2 0.245 4.205 3.960 0.001 0.000 0.244 290 G HA3 0.245 4.205 3.960 0.001 0.000 0.244 290 G C 1.308 176.493 174.900 0.475 0.000 1.022 290 G CA 0.428 45.759 45.100 0.383 0.000 0.741 290 G HN 2.526 nan 8.290 nan 0.000 0.508 291 G N -1.796 107.177 108.800 0.288 0.000 2.760 291 G HA2 0.040 4.000 3.960 0.001 0.000 0.246 291 G HA3 0.040 4.000 3.960 0.001 0.000 0.246 291 G C 0.599 175.581 174.900 0.138 0.000 1.359 291 G CA -0.189 45.066 45.100 0.258 0.000 0.861 291 G HN 0.995 nan 8.290 nan 0.000 0.541 292 L N 0.391 121.676 121.223 0.105 0.000 2.093 292 L HA -0.039 4.301 4.340 0.001 0.000 0.208 292 L C 3.269 180.113 176.870 -0.043 0.000 1.085 292 L CA 2.915 57.700 54.840 -0.092 0.000 0.755 292 L CB -2.218 39.615 42.059 -0.376 0.000 0.904 292 L HN 0.822 nan 8.230 nan 0.000 0.435 293 T N -1.505 113.135 114.554 0.144 0.000 2.665 293 T HA -0.269 4.082 4.350 0.001 0.000 0.268 293 T C 1.932 176.506 174.700 -0.211 0.000 1.035 293 T CA 2.075 64.180 62.100 0.009 0.000 1.151 293 T CB -0.264 68.529 68.868 -0.125 0.000 0.862 293 T HN 0.373 nan 8.240 nan 0.000 0.438 294 H N -0.042 118.846 119.070 -0.304 0.000 2.399 294 H HA 0.236 4.792 4.556 0.001 0.000 0.300 294 H C 1.916 177.154 175.328 -0.150 0.000 1.048 294 H CA 0.586 56.461 56.048 -0.289 0.000 1.370 294 H CB -0.440 29.268 29.762 -0.091 0.000 1.428 294 H HN 0.128 nan 8.280 nan 0.000 0.534 295 L N 0.856 122.005 121.223 -0.123 0.000 2.127 295 L HA -0.122 4.218 4.340 0.001 0.000 0.211 295 L C 2.486 179.272 176.870 -0.140 0.000 1.089 295 L CA 1.631 56.338 54.840 -0.223 0.000 0.757 295 L CB -0.563 41.241 42.059 -0.425 0.000 0.899 295 L HN 0.206 nan 8.230 nan 0.000 0.434 296 R N -0.807 119.670 120.500 -0.039 0.000 2.081 296 R HA -0.133 4.207 4.340 0.001 0.000 0.235 296 R C 2.361 178.696 176.300 0.058 0.000 1.131 296 R CA 1.369 57.584 56.100 0.192 0.000 0.960 296 R CB -0.127 30.229 30.300 0.093 0.000 0.856 296 R HN 0.356 nan 8.270 nan 0.000 0.436 297 R N 0.098 120.509 120.500 -0.149 0.000 2.092 297 R HA -0.078 4.262 4.340 0.001 0.000 0.231 297 R C 2.336 178.505 176.300 -0.217 0.000 1.119 297 R CA 1.385 57.356 56.100 -0.215 0.000 0.970 297 R CB -0.338 29.735 30.300 -0.378 0.000 0.864 297 R HN 0.334 nan 8.270 nan 0.000 0.440 298 I N 0.811 121.216 120.570 -0.275 0.000 2.252 298 I HA -0.226 3.944 4.170 0.001 0.000 0.245 298 I C 2.622 178.712 176.117 -0.044 0.000 1.102 298 I CA 1.196 62.379 61.300 -0.195 0.000 1.385 298 I CB -0.406 37.481 38.000 -0.188 0.000 1.064 298 I HN 0.146 nan 8.210 nan 0.000 0.414 299 A N 0.382 123.241 122.820 0.065 0.000 1.930 299 A HA -0.232 4.088 4.320 0.001 0.000 0.217 299 A C 1.860 179.480 177.584 0.059 0.000 1.175 299 A CA 2.060 54.179 52.037 0.136 0.000 0.627 299 A CB -0.587 18.626 19.000 0.355 0.000 0.815 299 A HN 0.325 nan 8.150 nan 0.000 0.443 300 D N -0.547 119.888 120.400 0.058 0.000 2.097 300 D HA -0.125 4.515 4.640 0.001 0.000 0.195 300 D C 1.829 178.131 176.300 0.003 0.000 0.989 300 D CA 1.250 55.269 54.000 0.030 0.000 0.827 300 D CB -0.298 40.524 40.800 0.037 0.000 0.966 300 D HN 0.323 nan 8.370 nan 0.000 0.456 301 L N 0.763 121.978 121.223 -0.014 0.000 2.012 301 L HA -0.093 4.247 4.340 0.001 0.000 0.210 301 L C 2.036 178.949 176.870 0.071 0.000 1.073 301 L CA 1.971 56.819 54.840 0.012 0.000 0.748 301 L CB -0.917 41.114 42.059 -0.046 0.000 0.891 301 L HN 0.018 nan 8.230 nan 0.000 0.431 302 A N -1.518 121.320 122.820 0.030 0.000 1.940 302 A HA -0.259 4.061 4.320 0.001 0.000 0.219 302 A C 2.538 180.145 177.584 0.038 0.000 1.176 302 A CA 1.987 54.046 52.037 0.037 0.000 0.631 302 A CB -1.189 17.812 19.000 0.001 0.000 0.814 302 A HN 0.577 nan 8.150 nan 0.000 0.446 303 S N -0.280 115.421 115.700 0.001 0.000 2.383 303 S HA -0.117 4.354 4.470 0.001 0.000 0.229 303 S C 1.851 176.413 174.600 -0.064 0.000 1.030 303 S CA 1.447 59.622 58.200 -0.042 0.000 1.002 303 S CB -0.556 62.611 63.200 -0.056 0.000 0.829 303 S HN 0.526 nan 8.310 nan 0.000 0.467 304 L N -0.771 120.411 121.223 -0.069 0.000 2.265 304 L HA -0.054 4.286 4.340 0.001 0.000 0.215 304 L C 1.139 177.745 176.870 -0.440 0.000 1.117 304 L CA 1.162 55.856 54.840 -0.242 0.000 0.782 304 L CB -0.533 41.355 42.059 -0.285 0.000 0.914 304 L HN 0.412 nan 8.230 nan 0.000 0.441 305 Y N -0.763 119.496 120.300 -0.068 0.000 2.681 305 Y HA 0.185 4.736 4.550 0.001 0.000 0.267 305 Y C 0.684 176.528 175.900 -0.093 0.000 1.166 305 Y CA -0.551 57.505 58.100 -0.073 0.000 1.209 305 Y CB 0.115 38.533 38.460 -0.070 0.000 1.161 305 Y HN 0.121 nan 8.280 nan 0.000 0.534 306 Q N -0.761 119.025 119.800 -0.023 0.000 2.480 306 Q HA -0.178 4.163 4.340 0.001 0.000 0.265 306 Q C -0.481 175.452 176.000 -0.111 0.000 1.072 306 Q CA 0.442 56.201 55.803 -0.073 0.000 1.018 306 Q CB -1.804 26.887 28.738 -0.078 0.000 1.433 306 Q HN 0.188 nan 8.270 nan 0.000 0.513 307 V N 0.875 120.740 119.914 -0.081 0.000 2.583 307 V HA 0.266 4.386 4.120 0.001 0.000 0.287 307 V C 0.778 176.771 176.094 -0.169 0.000 1.051 307 V CA 0.142 62.350 62.300 -0.153 0.000 1.010 307 V CB 1.443 33.215 31.823 -0.086 0.000 0.988 307 V HN 0.180 nan 8.190 nan 0.000 0.478 308 R N 1.706 122.035 120.500 -0.284 0.000 2.758 308 R HA 0.577 4.917 4.340 0.001 0.000 0.265 308 R C -0.004 176.302 176.300 0.011 0.000 1.016 308 R CA -0.606 55.394 56.100 -0.167 0.000 1.040 308 R CB 1.589 31.750 30.300 -0.233 0.000 1.152 308 R HN 0.836 nan 8.270 nan 0.000 0.503 309 T N -1.831 112.765 114.554 0.070 0.000 2.897 309 T HA 0.456 4.806 4.350 0.001 0.000 0.294 309 T C 0.611 175.437 174.700 0.209 0.000 1.004 309 T CA -0.585 61.616 62.100 0.169 0.000 1.106 309 T CB 1.423 70.453 68.868 0.270 0.000 0.949 309 T HN 0.704 nan 8.240 nan 0.000 0.520 310 G N 1.515 110.486 108.800 0.285 0.000 4.831 310 G HA2 0.385 4.345 3.960 0.001 0.000 0.231 310 G HA3 0.385 4.345 3.960 0.001 0.000 0.231 310 G C 0.117 175.230 174.900 0.356 0.000 1.006 310 G CA -0.728 44.616 45.100 0.406 0.000 0.792 310 G HN 1.023 nan 8.290 nan 0.000 0.546 311 C N 1.882 121.351 119.300 0.283 0.000 2.298 311 C HA 0.016 4.476 4.460 0.001 0.000 0.395 311 C C 1.361 176.504 174.990 0.255 0.000 1.526 311 C CA -0.034 59.128 59.018 0.240 0.000 1.458 311 C CB -1.475 26.399 27.740 0.223 0.000 2.506 311 C HN 0.766 nan 8.230 nan 0.000 0.604 312 H N 1.462 120.610 119.070 0.131 0.000 2.913 312 H HA 0.362 4.918 4.556 0.000 0.000 0.365 312 H C 0.756 176.146 175.328 0.104 0.000 1.155 312 H CA 1.045 57.171 56.048 0.130 0.000 1.417 312 H CB 0.425 30.229 29.762 0.070 0.000 1.386 312 H HN 0.802 nan 8.280 nan 0.000 0.614 313 G N 2.377 110.882 108.800 -0.490 0.000 5.114 313 G HA2 0.496 4.456 3.960 0.001 0.000 0.209 313 G HA3 0.496 4.456 3.960 0.001 0.000 0.209 313 G C -0.509 174.178 174.900 -0.355 0.000 1.021 313 G CA 0.065 44.936 45.100 -0.381 0.000 0.608 313 G HN 0.820 nan 8.290 nan 0.000 0.360 314 A N 0.140 122.654 122.820 -0.510 0.000 2.272 314 A HA 0.695 5.016 4.320 0.001 0.000 0.275 314 A C 1.910 179.411 177.584 -0.139 0.000 1.096 314 A CA 0.643 52.559 52.037 -0.202 0.000 0.822 314 A CB 0.285 19.314 19.000 0.048 0.000 1.088 314 A HN 1.037 nan 8.150 nan 0.000 0.495 315 T N -1.277 113.209 114.554 -0.113 0.000 2.977 315 T HA -0.144 4.206 4.350 0.001 0.000 0.271 315 T C 0.776 175.647 174.700 0.284 0.000 1.105 315 T CA 1.486 63.584 62.100 -0.003 0.000 1.116 315 T CB -0.529 68.332 68.868 -0.011 0.000 0.878 315 T HN 0.744 nan 8.240 nan 0.000 0.509 316 D N 0.432 120.936 120.400 0.173 0.000 2.371 316 D HA 0.009 4.649 4.640 0.001 0.000 0.234 316 D C -0.004 176.475 176.300 0.298 0.000 1.049 316 D CA -0.060 54.049 54.000 0.181 0.000 0.907 316 D CB -0.139 40.738 40.800 0.128 0.000 0.891 316 D HN 0.331 nan 8.370 nan 0.000 0.531 317 L N 1.809 123.218 121.223 0.310 0.000 2.294 317 L HA 0.175 4.515 4.340 0.001 0.000 0.283 317 L C 0.499 177.502 176.870 0.222 0.000 1.015 317 L CA -0.829 54.140 54.840 0.216 0.000 0.831 317 L CB 1.481 43.577 42.059 0.063 0.000 1.217 317 L HN -0.011 nan 8.230 nan 0.000 0.420 318 S N 4.249 119.935 115.700 -0.023 0.000 2.580 318 S HA 0.217 4.688 4.470 0.001 0.000 0.266 318 S C -1.659 172.566 174.600 -0.625 0.000 1.354 318 S CA -0.591 57.128 58.200 -0.802 0.000 1.008 318 S CB 0.442 62.915 63.200 -1.211 0.000 0.898 318 S HN 0.525 nan 8.310 nan 0.000 0.555 319 P HA -0.067 nan 4.420 nan 0.000 0.221 319 P C 1.406 178.562 177.300 -0.240 0.000 1.145 319 P CA 0.641 63.490 63.100 -0.418 0.000 0.795 319 P CB -0.134 31.291 31.700 -0.458 0.000 0.775 320 V N -0.865 118.798 119.914 -0.417 0.000 2.307 320 V HA -0.231 3.889 4.120 0.001 0.000 0.245 320 V C 2.300 178.239 176.094 -0.259 0.000 1.045 320 V CA 2.457 64.572 62.300 -0.308 0.000 1.024 320 V CB -1.781 29.879 31.823 -0.272 0.000 0.651 320 V HN 0.171 nan 8.190 nan 0.000 0.449 321 T N -0.118 114.317 114.554 -0.199 0.000 2.746 321 T HA -0.238 4.112 4.350 0.001 0.000 0.267 321 T C 1.911 176.548 174.700 -0.105 0.000 1.039 321 T CA 2.105 64.140 62.100 -0.108 0.000 1.142 321 T CB -0.330 68.505 68.868 -0.056 0.000 0.866 321 T HN 0.321 nan 8.240 nan 0.000 0.444 322 M N 1.614 121.132 119.600 -0.137 0.000 2.117 322 M HA 0.055 4.535 4.480 0.001 0.000 0.262 322 M C 2.229 178.337 176.300 -0.320 0.000 1.065 322 M CA 1.594 56.749 55.300 -0.242 0.000 1.114 322 M CB -1.124 31.290 32.600 -0.310 0.000 1.361 322 M HN 0.228 nan 8.290 nan 0.000 0.408 323 G N -0.913 107.795 108.800 -0.152 0.000 2.433 323 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 323 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 323 G C 1.583 176.564 174.900 0.135 0.000 1.186 323 G CA 1.099 46.228 45.100 0.048 0.000 0.779 323 G HN 0.571 nan 8.290 nan 0.000 0.543 324 C N 0.926 120.266 119.300 0.066 0.000 2.429 324 C HA 0.177 4.637 4.460 0.001 0.000 0.277 324 C C 3.556 178.644 174.990 0.163 0.000 1.262 324 C CA 0.823 59.937 59.018 0.159 0.000 1.733 324 C CB -0.959 26.816 27.740 0.058 0.000 2.010 324 C HN 0.571 nan 8.230 nan 0.000 0.483 325 A N 0.335 123.192 122.820 0.061 0.000 1.908 325 A HA -0.120 4.201 4.320 0.001 0.000 0.218 325 A C 2.102 179.752 177.584 0.111 0.000 1.181 325 A CA 1.518 53.614 52.037 0.097 0.000 0.627 325 A CB -0.586 18.424 19.000 0.017 0.000 0.818 325 A HN 0.632 nan 8.150 nan 0.000 0.445 326 L N -1.630 119.557 121.223 -0.060 0.000 2.109 326 L HA -0.136 4.204 4.340 0.001 0.000 0.207 326 L C 2.607 179.401 176.870 -0.126 0.000 1.086 326 L CA 1.025 55.752 54.840 -0.189 0.000 0.760 326 L CB -0.730 41.102 42.059 -0.379 0.000 0.910 326 L HN 0.464 nan 8.230 nan 0.000 0.437 327 H N -1.025 118.091 119.070 0.078 0.000 2.387 327 H HA -0.184 4.372 4.556 0.000 0.000 0.299 327 H C 2.091 177.534 175.328 0.190 0.000 1.090 327 H CA 1.777 57.927 56.048 0.169 0.000 1.332 327 H CB -0.177 29.712 29.762 0.211 0.000 1.386 327 H HN 0.266 nan 8.280 nan 0.000 0.516 328 F N 2.383 122.444 119.950 0.185 0.000 2.075 328 F HA -0.180 4.347 4.527 0.001 0.000 0.297 328 F C 1.902 177.805 175.800 0.172 0.000 1.113 328 F CA 1.424 59.553 58.000 0.214 0.000 1.218 328 F CB -0.187 38.905 39.000 0.153 0.000 0.984 328 F HN -0.028 nan 8.300 nan 0.000 0.472 329 D N -0.532 119.880 120.400 0.019 0.000 2.178 329 D HA -0.143 4.497 4.640 0.001 0.000 0.201 329 D C 2.218 178.220 176.300 -0.496 0.000 0.980 329 D CA 1.787 55.637 54.000 -0.251 0.000 0.842 329 D CB -0.625 40.018 40.800 -0.261 0.000 0.948 329 D HN 0.320 nan 8.370 nan 0.000 0.472 330 T N -0.386 113.964 114.554 -0.339 0.000 2.951 330 T HA -0.108 4.243 4.350 0.001 0.000 0.268 330 T C 1.478 176.030 174.700 -0.246 0.000 1.073 330 T CA 0.761 62.633 62.100 -0.380 0.000 1.134 330 T CB 0.031 68.648 68.868 -0.418 0.000 0.884 330 T HN 0.370 nan 8.240 nan 0.000 0.479 331 W N 1.402 122.537 121.300 -0.274 0.000 2.678 331 W HA 0.391 5.051 4.660 -0.000 0.000 0.282 331 W C 0.440 176.803 176.519 -0.261 0.000 1.137 331 W CA -0.462 56.761 57.345 -0.204 0.000 1.515 331 W CB -0.458 28.932 29.460 -0.118 0.000 1.101 331 W HN -0.162 nan 8.180 nan 0.000 0.564 332 V N 5.959 125.145 119.914 -1.213 0.000 2.583 332 V HA -0.112 4.008 4.120 0.001 0.000 0.302 332 V C -0.638 174.913 176.094 -0.905 0.000 1.033 332 V CA -0.004 61.335 62.300 -1.602 0.000 1.194 332 V CB 0.967 32.053 31.823 -1.228 0.000 0.879 332 V HN 0.147 nan 8.190 nan 0.000 0.482 333 P HA -0.119 nan 4.420 nan 0.000 0.216 333 P C 0.615 177.767 177.300 -0.247 0.000 1.153 333 P CA 1.114 63.954 63.100 -0.434 0.000 0.844 333 P CB -0.106 31.377 31.700 -0.362 0.000 0.787 334 N N 0.167 118.724 118.700 -0.238 0.000 2.843 334 N HA -0.022 4.718 4.740 0.001 0.000 0.284 334 N C -0.282 175.192 175.510 -0.059 0.000 1.274 334 N CA -0.621 52.352 53.050 -0.128 0.000 1.045 334 N CB -1.259 37.156 38.487 -0.121 0.000 1.370 334 N HN 0.066 nan 8.380 nan 0.000 0.525 335 F N 0.709 120.555 119.950 -0.173 0.000 2.471 335 F HA 0.488 5.015 4.527 0.000 0.000 0.353 335 F C 1.177 177.001 175.800 0.041 0.000 1.113 335 F CA 0.039 57.985 58.000 -0.091 0.000 1.262 335 F CB 1.068 39.976 39.000 -0.153 0.000 1.146 335 F HN 0.128 nan 8.300 nan 0.000 0.578 336 G N 5.113 113.396 108.800 -0.861 0.000 2.834 336 G HA2 0.297 4.257 3.960 0.001 0.000 0.204 336 G HA3 0.297 4.257 3.960 0.001 0.000 0.204 336 G C -0.510 173.945 174.900 -0.741 0.000 1.176 336 G CA 0.373 45.246 45.100 -0.378 0.000 0.818 336 G HN 0.697 nan 8.290 nan 0.000 0.638 337 I N -1.137 118.930 120.570 -0.838 0.000 3.021 337 I HA 0.481 4.651 4.170 0.001 0.000 0.305 337 I C -2.252 173.840 176.117 -0.042 0.000 1.434 337 I CA -0.932 60.118 61.300 -0.417 0.000 0.969 337 I CB 2.429 40.289 38.000 -0.234 0.000 1.328 337 I HN 0.180 nan 8.210 nan 0.000 0.486 338 Q N 3.888 123.796 119.800 0.180 0.000 2.292 338 Q HA 0.350 4.690 4.340 0.001 0.000 0.270 338 Q C -1.232 174.742 176.000 -0.043 0.000 1.024 338 Q CA -0.444 55.465 55.803 0.178 0.000 0.768 338 Q CB 1.668 30.535 28.738 0.214 0.000 1.250 338 Q HN 0.525 nan 8.270 nan 0.000 0.447 339 E N 3.143 123.265 120.200 -0.130 0.000 2.392 339 E HA 0.140 4.490 4.350 0.001 0.000 0.264 339 E C -1.491 174.982 176.600 -0.211 0.000 1.024 339 E CA -0.197 55.849 56.400 -0.590 0.000 0.903 339 E CB 0.529 30.073 29.700 -0.261 0.000 0.963 339 E HN 0.622 nan 8.360 nan 0.000 0.432 340 Y N 5.043 125.127 120.300 -0.360 0.000 2.332 340 Y HA 0.358 4.908 4.550 0.001 0.000 0.325 340 Y C -1.513 174.300 175.900 -0.145 0.000 1.054 340 Y CA -0.981 57.009 58.100 -0.184 0.000 1.119 340 Y CB 1.016 39.417 38.460 -0.098 0.000 1.168 340 Y HN 0.540 nan 8.280 nan 0.000 0.439 341 M N 6.712 125.966 119.600 -0.576 0.000 2.190 341 M HA 0.505 4.986 4.480 0.001 0.000 0.312 341 M C -0.435 175.377 176.300 -0.814 0.000 0.990 341 M CA -0.732 54.130 55.300 -0.731 0.000 0.927 341 M CB 1.878 34.117 32.600 -0.602 0.000 1.571 341 M HN 0.594 nan 8.290 nan 0.000 0.427 342 R N 2.089 122.108 120.500 -0.802 0.000 2.623 342 R HA 0.151 4.492 4.340 0.001 0.000 0.271 342 R C -0.175 175.959 176.300 -0.277 0.000 1.043 342 R CA 0.083 55.901 56.100 -0.470 0.000 1.083 342 R CB 0.375 30.512 30.300 -0.271 0.000 0.974 342 R HN 0.537 nan 8.270 nan 0.000 0.436 343 H N 0.331 119.410 119.070 0.014 0.000 2.509 343 H HA 0.091 4.648 4.556 0.000 0.000 0.359 343 H C 0.513 175.884 175.328 0.072 0.000 1.253 343 H CA -0.148 55.941 56.048 0.067 0.000 1.373 343 H CB 1.242 31.059 29.762 0.093 0.000 1.555 343 H HN 0.613 nan 8.280 nan 0.000 0.586 344 T N -1.532 113.158 114.554 0.227 0.000 2.813 344 T HA 0.042 4.392 4.350 0.001 0.000 0.297 344 T C 1.195 175.973 174.700 0.131 0.000 1.036 344 T CA -0.618 61.561 62.100 0.130 0.000 1.044 344 T CB 0.867 69.786 68.868 0.085 0.000 0.993 344 T HN 0.564 nan 8.240 nan 0.000 0.535 345 E N 0.716 120.972 120.200 0.094 0.000 2.085 345 E HA -0.180 4.170 4.350 0.001 0.000 0.194 345 E C 2.062 178.707 176.600 0.075 0.000 0.994 345 E CA 1.442 57.897 56.400 0.092 0.000 0.801 345 E CB -0.102 29.642 29.700 0.073 0.000 0.743 345 E HN 0.728 nan 8.360 nan 0.000 0.453 346 E N 0.240 120.456 120.200 0.027 0.000 2.058 346 E HA -0.150 4.200 4.350 0.001 0.000 0.194 346 E C 2.155 178.729 176.600 -0.044 0.000 0.997 346 E CA 1.528 57.894 56.400 -0.056 0.000 0.801 346 E CB -0.543 28.991 29.700 -0.276 0.000 0.746 346 E HN 0.123 nan 8.360 nan 0.000 0.450 347 T N 1.228 115.799 114.554 0.028 0.000 2.708 347 T HA -0.142 4.209 4.350 0.001 0.000 0.266 347 T C 1.151 175.944 174.700 0.155 0.000 1.037 347 T CA 1.553 63.725 62.100 0.120 0.000 1.146 347 T CB -0.420 68.559 68.868 0.185 0.000 0.865 347 T HN 0.120 nan 8.240 nan 0.000 0.435 348 D N 1.167 121.673 120.400 0.177 0.000 2.221 348 D HA -0.013 4.628 4.640 0.001 0.000 0.204 348 D C 2.200 178.609 176.300 0.181 0.000 0.982 348 D CA 1.015 55.174 54.000 0.266 0.000 0.857 348 D CB -0.313 40.664 40.800 0.296 0.000 0.934 348 D HN 0.430 nan 8.370 nan 0.000 0.475 349 A N 0.387 123.271 122.820 0.108 0.000 1.897 349 A HA -0.078 4.242 4.320 0.001 0.000 0.215 349 A C 2.458 180.059 177.584 0.027 0.000 1.181 349 A CA 0.832 52.910 52.037 0.068 0.000 0.620 349 A CB -0.504 18.543 19.000 0.079 0.000 0.821 349 A HN 0.146 nan 8.150 nan 0.000 0.443 350 V N -1.637 118.261 119.914 -0.027 0.000 2.515 350 V HA -0.080 4.040 4.120 0.001 0.000 0.250 350 V C 0.480 176.309 176.094 -0.442 0.000 1.058 350 V CA 1.010 63.166 62.300 -0.240 0.000 1.064 350 V CB -0.761 30.847 31.823 -0.358 0.000 0.675 350 V HN 0.470 nan 8.190 nan 0.000 0.461 351 F N 0.483 120.455 119.950 0.038 0.000 2.371 351 F HA 0.458 4.985 4.527 0.001 0.000 0.343 351 F C -2.475 173.432 175.800 0.179 0.000 1.150 351 F CA -3.107 54.929 58.000 0.060 0.000 1.220 351 F CB 0.196 39.157 39.000 -0.065 0.000 1.475 351 F HN 0.018 nan 8.300 nan 0.000 0.521 352 P HA 0.011 nan 4.420 nan 0.000 0.262 352 P C -0.664 176.747 177.300 0.184 0.000 1.182 352 P CA 0.669 63.835 63.100 0.110 0.000 0.761 352 P CB 0.322 32.063 31.700 0.069 0.000 0.795 353 H N 0.349 119.425 119.070 0.009 0.000 2.961 353 H HA 0.403 4.959 4.556 0.000 0.000 0.371 353 H C -1.269 174.027 175.328 -0.054 0.000 1.190 353 H CA -0.950 55.082 56.048 -0.027 0.000 1.138 353 H CB 1.473 31.090 29.762 -0.242 0.000 1.816 353 H HN 0.170 nan 8.280 nan 0.000 0.551 354 D N 2.092 122.615 120.400 0.205 0.000 2.638 354 D HA 0.180 4.820 4.640 0.001 0.000 0.245 354 D C -1.201 175.347 176.300 0.414 0.000 1.176 354 D CA -0.198 53.958 54.000 0.259 0.000 0.996 354 D CB -0.817 40.160 40.800 0.295 0.000 1.012 354 D HN 0.457 nan 8.370 nan 0.000 0.515 355 Y N -0.435 120.118 120.300 0.422 0.000 2.558 355 Y HA 0.676 5.226 4.550 0.000 0.000 0.333 355 Y C -1.699 174.456 175.900 0.426 0.000 1.125 355 Y CA -1.809 56.438 58.100 0.245 0.000 1.039 355 Y CB 0.286 38.771 38.460 0.041 0.000 1.331 355 Y HN 0.031 nan 8.280 nan 0.000 0.456 356 W N 2.526 124.068 121.300 0.403 0.000 3.062 356 W HA 0.803 5.463 4.660 0.000 0.000 0.336 356 W C -2.447 174.294 176.519 0.370 0.000 1.224 356 W CA -1.884 55.655 57.345 0.323 0.000 1.159 356 W CB 1.109 30.666 29.460 0.162 0.000 1.454 356 W HN 0.673 nan 8.180 nan 0.000 0.569 357 F N 2.431 122.581 119.950 0.333 0.000 2.422 357 F HA 0.668 5.196 4.527 0.001 0.000 0.333 357 F C -0.444 175.534 175.800 0.296 0.000 1.095 357 F CA -0.544 57.564 58.000 0.181 0.000 1.038 357 F CB 1.480 40.560 39.000 0.133 0.000 1.156 357 F HN 0.388 nan 8.300 nan 0.000 0.483 358 E N 4.587 124.373 120.200 -0.689 0.000 2.406 358 E HA 0.111 4.461 4.350 0.001 0.000 0.297 358 E C -1.150 175.116 176.600 -0.556 0.000 0.917 358 E CA -0.626 55.518 56.400 -0.427 0.000 0.795 358 E CB 1.698 31.382 29.700 -0.027 0.000 1.285 358 E HN 0.707 nan 8.360 nan 0.000 0.400 359 K N 1.934 122.031 120.400 -0.505 0.000 3.730 359 K HA -0.287 4.034 4.320 0.001 0.000 0.276 359 K C 0.617 177.010 176.600 -0.345 0.000 0.904 359 K CA 1.245 57.354 56.287 -0.297 0.000 0.741 359 K CB -1.576 30.855 32.500 -0.116 0.000 1.542 359 K HN 0.980 nan 8.250 nan 0.000 0.446 360 G N 0.187 108.668 108.800 -0.532 0.000 2.168 360 G HA2 -0.313 3.647 3.960 0.001 0.000 0.257 360 G HA3 -0.313 3.647 3.960 0.001 0.000 0.257 360 G C -0.251 174.552 174.900 -0.162 0.000 0.997 360 G CA 0.990 45.960 45.100 -0.216 0.000 0.708 360 G HN 0.616 nan 8.290 nan 0.000 0.520 361 E N -1.213 118.707 120.200 -0.467 0.000 2.343 361 E HA 0.718 5.068 4.350 0.001 0.000 0.270 361 E C -0.410 175.938 176.600 -0.420 0.000 0.895 361 E CA -0.957 55.214 56.400 -0.382 0.000 0.767 361 E CB 2.004 31.430 29.700 -0.458 0.000 1.248 361 E HN 0.139 nan 8.360 nan 0.000 0.440 362 L N 1.994 122.897 121.223 -0.533 0.000 2.334 362 L HA 0.596 4.936 4.340 0.001 0.000 0.273 362 L C -1.168 175.163 176.870 -0.900 0.000 1.013 362 L CA -0.691 53.864 54.840 -0.476 0.000 0.816 362 L CB 0.933 42.723 42.059 -0.449 0.000 1.278 362 L HN 0.471 nan 8.230 nan 0.000 0.431 363 F N 1.370 120.860 119.950 -0.767 0.000 2.576 363 F HA 0.531 5.058 4.527 0.000 0.000 0.313 363 F C -0.199 175.008 175.800 -0.989 0.000 1.078 363 F CA -0.851 56.549 58.000 -1.001 0.000 0.921 363 F CB 2.145 40.242 39.000 -1.503 0.000 1.232 363 F HN 0.004 nan 8.300 nan 0.000 0.459 364 V N 2.247 121.853 119.914 -0.512 0.000 2.547 364 V HA 0.809 4.929 4.120 0.001 0.000 0.299 364 V C 0.177 176.249 176.094 -0.036 0.000 1.040 364 V CA -0.262 61.863 62.300 -0.290 0.000 0.913 364 V CB 1.530 33.088 31.823 -0.442 0.000 0.992 364 V HN 0.860 nan 8.190 nan 0.000 0.449 365 G N 3.514 112.470 108.800 0.259 0.000 2.621 365 G HA2 0.302 4.263 3.960 0.001 0.000 0.271 365 G HA3 0.302 4.263 3.960 0.001 0.000 0.271 365 G C 0.279 175.431 174.900 0.421 0.000 1.236 365 G CA -0.220 45.164 45.100 0.473 0.000 0.958 365 G HN 0.720 nan 8.290 nan 0.000 0.512 366 E N -0.286 120.125 120.200 0.353 0.000 2.479 366 E HA 0.033 4.383 4.350 0.001 0.000 0.193 366 E C 0.847 177.562 176.600 0.192 0.000 1.049 366 E CA 0.108 56.674 56.400 0.276 0.000 0.870 366 E CB -0.164 29.661 29.700 0.209 0.000 0.944 366 E HN 0.297 nan 8.360 nan 0.000 0.492 367 T N 4.005 118.686 114.554 0.212 0.000 2.871 367 T HA 0.052 4.403 4.350 0.001 0.000 0.296 367 T C -2.355 172.410 174.700 0.108 0.000 0.998 367 T CA -0.723 61.466 62.100 0.149 0.000 1.162 367 T CB 0.450 69.422 68.868 0.174 0.000 0.947 367 T HN -0.055 nan 8.240 nan 0.000 0.536 368 P HA 0.313 nan 4.420 nan 0.000 0.267 368 P C 0.789 178.057 177.300 -0.053 0.000 1.200 368 P CA 0.850 63.934 63.100 -0.026 0.000 0.772 368 P CB 0.301 31.977 31.700 -0.039 0.000 0.855 369 G N 2.393 111.128 108.800 -0.109 0.000 2.568 369 G HA2 -0.203 3.757 3.960 0.001 0.000 0.222 369 G HA3 -0.203 3.757 3.960 0.001 0.000 0.222 369 G C 0.172 174.968 174.900 -0.173 0.000 1.321 369 G CA 0.244 45.241 45.100 -0.172 0.000 0.893 369 G HN 0.741 nan 8.290 nan 0.000 0.569 370 H N -0.038 119.024 119.070 -0.013 0.000 2.536 370 H HA 0.471 5.027 4.556 0.000 0.000 0.276 370 H C 1.970 177.522 175.328 0.374 0.000 1.019 370 H CA 0.599 56.667 56.048 0.033 0.000 1.159 370 H CB -0.252 29.605 29.762 0.158 0.000 1.373 370 H HN 2.351 nan 8.280 nan 0.000 0.584 371 G N -0.140 108.920 108.800 0.432 0.000 2.155 371 G HA2 -0.282 3.678 3.960 0.001 0.000 0.257 371 G HA3 -0.282 3.678 3.960 0.001 0.000 0.257 371 G C -0.139 175.031 174.900 0.450 0.000 0.983 371 G CA 0.523 45.878 45.100 0.425 0.000 0.676 371 G HN 0.471 nan 8.290 nan 0.000 0.528 372 V N -0.284 120.002 119.914 0.619 0.000 2.864 372 V HA 0.866 4.986 4.120 0.001 0.000 0.314 372 V C -0.192 176.185 176.094 0.471 0.000 1.073 372 V CA -0.657 61.946 62.300 0.505 0.000 0.956 372 V CB 2.102 34.164 31.823 0.398 0.000 1.023 372 V HN 0.277 nan 8.190 nan 0.000 0.435 373 D N 0.916 121.547 120.400 0.385 0.000 2.626 373 D HA 0.565 5.205 4.640 0.001 0.000 0.278 373 D C -1.520 174.970 176.300 0.317 0.000 1.211 373 D CA -0.437 53.773 54.000 0.350 0.000 0.903 373 D CB 2.639 43.601 40.800 0.269 0.000 1.408 373 D HN 0.561 nan 8.370 nan 0.000 0.454 374 I N 0.806 121.506 120.570 0.216 0.000 2.545 374 I HA 0.278 4.449 4.170 0.001 0.000 0.292 374 I C -1.227 174.865 176.117 -0.043 0.000 1.040 374 I CA -0.624 60.688 61.300 0.020 0.000 1.068 374 I CB 1.759 39.775 38.000 0.028 0.000 1.251 374 I HN 0.146 nan 8.210 nan 0.000 0.424 375 D N 6.985 127.310 120.400 -0.125 0.000 2.468 375 D HA 0.111 4.751 4.640 0.001 0.000 0.218 375 D C 0.837 177.085 176.300 -0.087 0.000 1.155 375 D CA 0.081 54.038 54.000 -0.072 0.000 0.924 375 D CB 0.936 41.704 40.800 -0.053 0.000 1.029 375 D HN 0.607 nan 8.370 nan 0.000 0.515 376 E N 2.113 122.274 120.200 -0.065 0.000 2.085 376 E HA -0.234 4.116 4.350 0.001 0.000 0.194 376 E C 1.413 177.990 176.600 -0.038 0.000 0.994 376 E CA 0.936 57.304 56.400 -0.053 0.000 0.801 376 E CB 0.263 29.933 29.700 -0.050 0.000 0.743 376 E HN 0.615 nan 8.360 nan 0.000 0.453 377 E N 0.622 120.801 120.200 -0.034 0.000 2.077 377 E HA -0.214 4.137 4.350 0.001 0.000 0.193 377 E C 2.099 178.677 176.600 -0.036 0.000 0.989 377 E CA 0.738 57.120 56.400 -0.031 0.000 0.800 377 E CB 0.029 29.713 29.700 -0.026 0.000 0.746 377 E HN 0.096 nan 8.360 nan 0.000 0.452 378 L N 0.515 121.721 121.223 -0.027 0.000 2.109 378 L HA 0.046 4.386 4.340 0.001 0.000 0.207 378 L C 2.164 179.050 176.870 0.025 0.000 1.086 378 L CA 1.943 56.778 54.840 -0.009 0.000 0.760 378 L CB -0.648 41.428 42.059 0.028 0.000 0.910 378 L HN 0.170 nan 8.230 nan 0.000 0.437 379 A N -0.360 122.470 122.820 0.017 0.000 1.972 379 A HA -0.081 4.240 4.320 0.001 0.000 0.219 379 A C 2.403 180.033 177.584 0.076 0.000 1.169 379 A CA 1.490 53.569 52.037 0.070 0.000 0.635 379 A CB -1.044 17.938 19.000 -0.030 0.000 0.810 379 A HN 0.536 nan 8.150 nan 0.000 0.446 380 A N -0.675 122.148 122.820 0.006 0.000 2.125 380 A HA -0.080 4.241 4.320 0.001 0.000 0.219 380 A C 1.858 179.405 177.584 -0.061 0.000 1.156 380 A CA 1.884 53.916 52.037 -0.009 0.000 0.671 380 A CB -0.268 18.718 19.000 -0.023 0.000 0.794 380 A HN 0.366 nan 8.150 nan 0.000 0.459 381 K N -1.237 119.063 120.400 -0.167 0.000 2.432 381 K HA 0.064 4.384 4.320 0.001 0.000 0.196 381 K C -0.784 175.515 176.600 -0.502 0.000 1.038 381 K CA 0.508 56.572 56.287 -0.372 0.000 0.986 381 K CB -0.122 32.042 32.500 -0.560 0.000 0.782 381 K HN 0.574 nan 8.250 nan 0.000 0.485 382 Y N 1.264 121.582 120.300 0.030 0.000 2.863 382 Y HA 0.266 4.817 4.550 0.001 0.000 0.348 382 Y C -2.321 173.614 175.900 0.060 0.000 1.028 382 Y CA -3.673 54.453 58.100 0.044 0.000 1.213 382 Y CB 0.445 38.941 38.460 0.060 0.000 1.120 382 Y HN -0.061 nan 8.280 nan 0.000 0.598 383 P HA -0.096 nan 4.420 nan 0.000 0.269 383 P C -0.246 177.148 177.300 0.156 0.000 1.209 383 P CA -0.071 63.111 63.100 0.137 0.000 0.776 383 P CB 1.033 32.784 31.700 0.085 0.000 0.876 384 Y N 3.060 123.392 120.300 0.053 0.000 2.904 384 Y HA -0.047 4.503 4.550 0.000 0.000 0.336 384 Y C 0.642 176.548 175.900 0.009 0.000 1.263 384 Y CA 0.741 58.858 58.100 0.029 0.000 1.547 384 Y CB 0.316 38.786 38.460 0.018 0.000 1.272 384 Y HN 0.343 nan 8.280 nan 0.000 0.596 385 K N 9.226 129.182 120.400 -0.740 0.000 2.656 385 K HA 0.350 4.670 4.320 0.001 0.000 0.241 385 K C -2.984 173.104 176.600 -0.853 0.000 0.967 385 K CA -2.188 53.743 56.287 -0.593 0.000 0.946 385 K CB 1.170 33.510 32.500 -0.268 0.000 1.164 385 K HN 0.398 nan 8.250 nan 0.000 0.459 386 P HA -0.035 nan 4.420 nan 0.000 0.258 386 P C -1.127 175.923 177.300 -0.417 0.000 1.172 386 P CA 0.164 62.912 63.100 -0.586 0.000 0.762 386 P CB 0.933 32.469 31.700 -0.273 0.000 0.764 387 A N 4.283 126.848 122.820 -0.424 0.000 2.381 387 A HA 0.614 4.934 4.320 0.001 0.000 0.299 387 A C -1.391 176.000 177.584 -0.321 0.000 1.049 387 A CA -0.605 51.258 52.037 -0.290 0.000 0.715 387 A CB 0.994 19.869 19.000 -0.208 0.000 1.222 387 A HN 0.385 nan 8.150 nan 0.000 0.428 388 Y N 1.119 121.368 120.300 -0.085 0.000 2.419 388 Y HA 0.571 5.121 4.550 0.001 0.000 0.328 388 Y C 0.316 176.126 175.900 -0.150 0.000 1.162 388 Y CA -0.687 57.359 58.100 -0.091 0.000 1.174 388 Y CB 1.332 39.741 38.460 -0.086 0.000 1.228 388 Y HN 0.595 nan 8.280 nan 0.000 0.473 389 L N 4.512 125.745 121.223 0.016 0.000 2.418 389 L HA 0.477 4.817 4.340 0.001 0.000 0.265 389 L C -2.237 174.401 176.870 -0.387 0.000 1.143 389 L CA -2.377 52.329 54.840 -0.224 0.000 0.809 389 L CB 0.252 42.228 42.059 -0.139 0.000 1.124 389 L HN 0.447 nan 8.230 nan 0.000 0.456 390 P HA 0.284 nan 4.420 nan 0.000 0.273 390 P C -1.430 175.497 177.300 -0.622 0.000 1.250 390 P CA -0.278 62.337 63.100 -0.807 0.000 0.793 390 P CB 0.692 31.684 31.700 -1.180 0.000 1.011 391 V N -3.132 116.610 119.914 -0.287 0.000 3.001 391 V HA 0.941 5.061 4.120 0.001 0.000 0.314 391 V C -0.859 175.306 176.094 0.119 0.000 1.099 391 V CA -1.355 60.932 62.300 -0.022 0.000 0.989 391 V CB 1.576 33.390 31.823 -0.015 0.000 1.040 391 V HN 0.641 nan 8.190 nan 0.000 0.434 392 A N 3.249 126.221 122.820 0.254 0.000 2.355 392 A HA 0.978 5.298 4.320 0.001 0.000 0.324 392 A C -0.284 177.469 177.584 0.281 0.000 1.117 392 A CA -0.966 51.258 52.037 0.312 0.000 0.785 392 A CB 1.650 20.889 19.000 0.398 0.000 1.254 392 A HN 0.947 nan 8.150 nan 0.000 0.453 393 R N 1.003 121.654 120.500 0.253 0.000 2.673 393 R HA 0.523 4.863 4.340 0.001 0.000 0.281 393 R C -0.985 175.413 176.300 0.163 0.000 0.991 393 R CA -0.714 55.508 56.100 0.203 0.000 0.896 393 R CB 1.857 32.233 30.300 0.125 0.000 1.201 393 R HN 0.710 nan 8.270 nan 0.000 0.457 394 L N 1.816 123.090 121.223 0.085 0.000 2.476 394 L HA 0.138 4.478 4.340 0.001 0.000 0.255 394 L C 1.559 178.417 176.870 -0.021 0.000 1.218 394 L CA -0.028 54.792 54.840 -0.033 0.000 0.819 394 L CB 0.465 42.415 42.059 -0.182 0.000 1.119 394 L HN 0.679 nan 8.230 nan 0.000 0.485 395 E N 0.575 120.738 120.200 -0.062 0.000 2.273 395 E HA -0.237 4.113 4.350 0.001 0.000 0.198 395 E C 0.758 177.337 176.600 -0.035 0.000 1.002 395 E CA 1.440 57.809 56.400 -0.051 0.000 0.828 395 E CB -0.082 29.570 29.700 -0.080 0.000 0.747 395 E HN 0.687 nan 8.360 nan 0.000 0.491 396 D N -1.247 119.130 120.400 -0.038 0.000 2.339 396 D HA 0.050 4.690 4.640 0.001 0.000 0.217 396 D C 1.260 177.559 176.300 -0.002 0.000 1.050 396 D CA 0.677 54.663 54.000 -0.022 0.000 0.856 396 D CB 0.494 41.277 40.800 -0.028 0.000 0.922 396 D HN 0.188 nan 8.370 nan 0.000 0.518 397 G N -0.462 108.344 108.800 0.009 0.000 2.195 397 G HA2 -0.249 3.712 3.960 0.001 0.000 0.224 397 G HA3 -0.249 3.712 3.960 0.001 0.000 0.224 397 G C 0.416 175.348 174.900 0.053 0.000 0.990 397 G CA 0.057 45.174 45.100 0.029 0.000 0.639 397 G HN 0.405 nan 8.290 nan 0.000 0.514 398 T N 2.317 116.903 114.554 0.054 0.000 2.871 398 T HA 0.362 4.713 4.350 0.001 0.000 0.296 398 T C 0.684 175.491 174.700 0.178 0.000 0.998 398 T CA 0.557 62.718 62.100 0.102 0.000 1.162 398 T CB 0.895 69.815 68.868 0.086 0.000 0.947 398 T HN 0.402 nan 8.240 nan 0.000 0.536 399 M N 4.900 124.612 119.600 0.187 0.000 2.246 399 M HA 0.236 4.717 4.480 0.001 0.000 0.350 399 M C -0.532 175.988 176.300 0.367 0.000 1.406 399 M CA 0.132 55.557 55.300 0.208 0.000 1.089 399 M CB -0.109 32.568 32.600 0.128 0.000 1.782 399 M HN 0.715 nan 8.290 nan 0.000 0.457 400 W N 3.809 125.144 121.300 0.059 0.000 3.518 400 W HA 0.417 5.077 4.660 0.001 0.000 0.331 400 W C -0.757 175.786 176.519 0.041 0.000 1.205 400 W CA -0.861 56.513 57.345 0.048 0.000 0.956 400 W CB 1.473 30.971 29.460 0.063 0.000 1.645 400 W HN 0.389 nan 8.180 nan 0.000 0.615 401 N N 1.872 120.355 118.700 -0.363 0.000 2.425 401 N HA 0.095 4.835 4.740 0.001 0.000 0.268 401 N C -0.638 174.881 175.510 0.014 0.000 0.991 401 N CA -0.279 52.627 53.050 -0.240 0.000 0.931 401 N CB 1.224 39.440 38.487 -0.452 0.000 1.130 401 N HN 0.343 nan 8.380 nan 0.000 0.493 402 W N 0.000 121.301 121.300 0.001 0.000 2.388 402 W HA 0.000 4.660 4.660 0.001 0.000 0.303 402 W CA 0.000 57.396 57.345 0.085 0.000 1.226 402 W CB 0.000 29.511 29.460 0.086 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535