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 1g5g_1_A DATA FIRST_RESID 33 DATA SEQUENCE DGRPLAAAGI VVTGDKAVNI YTSSQTGSII IKLLPNMPKD KEAcAKAPLE DATA SEQUENCE AYNRTLTTLL TPLGDSIRRI QESXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGL SQLAVAVGKM DATA SEQUENCE QQFVNDQFNK TAQELDcIKI TQQVGVELNL YLTELTTVFG PQITSPALTQ DATA SEQUENCE LTIQALYNLA GGNMDYLLTK LGVGNNQLSS LISSGLITGN PILYDSQTQL DATA SEQUENCE LGIQVTLPSV GNLNNMRATY LETLSVSTTK GFASALVPKV VTQVGSVIEE DATA SEQUENCE LDTSYcIETD LDLYcTRIVT FPMSPGIYSc LSGNTSAcMY SKTEGALTTP DATA SEQUENCE YMTLKGSVIA NcKMTTcRcA DPPGIISQNY GEAVSLIDRQ ScNILSLDGI DATA SEQUENCE TLRLSGEFDA TYQKNISIQD SQ 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.321 176.300 0.035 0.000 2.045 33 D CA 0.000 54.024 54.000 0.041 0.000 0.868 33 D CB 0.000 40.825 40.800 0.043 0.000 0.688 34 G N 1.006 109.825 108.800 0.031 0.000 2.698 34 G HA2 -0.281 3.679 3.960 0.000 0.000 0.233 34 G HA3 -0.281 3.679 3.960 0.000 0.000 0.233 34 G C -0.222 174.695 174.900 0.029 0.000 1.352 34 G CA -0.155 44.962 45.100 0.028 0.000 0.879 34 G HN 0.219 nan 8.290 nan 0.000 0.567 35 R N 0.661 121.177 120.500 0.027 0.000 2.698 35 R HA 0.247 4.587 4.340 0.000 0.000 0.422 35 R C -1.352 174.966 176.300 0.030 0.000 1.073 35 R CA -0.486 55.631 56.100 0.029 0.000 1.054 35 R CB 1.133 31.450 30.300 0.028 0.000 1.373 35 R HN 0.440 nan 8.270 nan 0.000 0.593 36 P HA -0.112 nan 4.420 nan 0.000 0.224 36 P C 1.190 178.513 177.300 0.038 0.000 1.157 36 P CA 0.856 63.975 63.100 0.031 0.000 0.799 36 P CB 0.161 31.877 31.700 0.027 0.000 0.809 37 L N -3.601 117.644 121.223 0.038 0.000 2.622 37 L HA 0.235 4.575 4.340 0.000 0.000 0.233 37 L C 2.221 179.120 176.870 0.049 0.000 1.156 37 L CA 0.941 55.808 54.840 0.044 0.000 0.866 37 L CB -1.330 40.749 42.059 0.034 0.000 0.980 37 L HN -0.199 nan 8.230 nan 0.000 0.448 38 A N 1.335 124.181 122.820 0.044 0.000 1.902 38 A HA -0.007 4.313 4.320 0.000 0.000 0.217 38 A C 2.575 180.194 177.584 0.057 0.000 1.181 38 A CA 1.614 53.678 52.037 0.045 0.000 0.623 38 A CB -0.673 18.349 19.000 0.037 0.000 0.818 38 A HN 0.553 nan 8.150 nan 0.000 0.443 39 A N -0.576 122.279 122.820 0.058 0.000 2.125 39 A HA 0.266 4.586 4.320 0.000 0.000 0.219 39 A C 2.121 179.765 177.584 0.100 0.000 1.156 39 A CA 1.621 53.698 52.037 0.067 0.000 0.671 39 A CB -0.590 18.445 19.000 0.057 0.000 0.794 39 A HN 1.039 nan 8.150 nan 0.000 0.459 40 A N -2.113 120.777 122.820 0.117 0.000 2.275 40 A HA 0.439 4.759 4.320 0.000 0.000 0.212 40 A C 1.711 179.427 177.584 0.220 0.000 1.201 40 A CA 1.117 53.275 52.037 0.203 0.000 0.843 40 A CB -0.603 18.495 19.000 0.164 0.000 0.873 40 A HN 1.752 nan 8.150 nan 0.000 0.492 41 G N -1.208 107.673 108.800 0.134 0.000 2.176 41 G HA2 -0.190 3.770 3.960 0.000 0.000 0.232 41 G HA3 -0.190 3.770 3.960 0.000 0.000 0.232 41 G C -0.032 174.895 174.900 0.044 0.000 0.986 41 G CA 0.124 45.289 45.100 0.107 0.000 0.643 41 G HN 0.376 nan 8.290 nan 0.000 0.522 42 I N 1.407 121.994 120.570 0.029 0.000 2.301 42 I HA 0.515 4.685 4.170 0.000 0.000 0.292 42 I C 0.437 176.570 176.117 0.027 0.000 1.046 42 I CA -0.538 60.768 61.300 0.010 0.000 1.282 42 I CB 1.670 39.670 38.000 -0.001 0.000 1.409 42 I HN -0.043 nan 8.210 nan 0.000 0.484 43 V N 8.011 127.942 119.914 0.028 0.000 2.435 43 V HA 0.363 4.483 4.120 0.000 0.000 0.290 43 V C -0.162 175.956 176.094 0.040 0.000 1.030 43 V CA -0.648 61.672 62.300 0.035 0.000 0.881 43 V CB 2.088 33.933 31.823 0.036 0.000 0.983 43 V HN 0.371 nan 8.190 nan 0.000 0.445 44 V N 7.005 126.945 119.914 0.043 0.000 2.356 44 V HA 0.136 4.256 4.120 0.000 0.000 0.258 44 V C 1.534 177.662 176.094 0.057 0.000 1.065 44 V CA 0.702 63.035 62.300 0.055 0.000 0.935 44 V CB 0.942 32.795 31.823 0.050 0.000 1.061 44 V HN 1.135 nan 8.190 nan 0.000 0.484 45 T N 1.778 116.377 114.554 0.075 0.000 2.857 45 T HA 0.185 4.535 4.350 0.000 0.000 0.266 45 T C 0.818 175.534 174.700 0.027 0.000 1.048 45 T CA 0.769 62.900 62.100 0.051 0.000 1.139 45 T CB 0.182 69.086 68.868 0.059 0.000 0.874 45 T HN 0.884 nan 8.240 nan 0.000 0.455 46 G N 0.193 109.040 108.800 0.077 0.000 2.667 46 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 46 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 46 G C -2.485 172.494 174.900 0.132 0.000 1.467 46 G CA -0.577 44.539 45.100 0.027 0.000 0.852 46 G HN 0.236 nan 8.290 nan 0.000 0.521 47 D N 0.315 120.759 120.400 0.073 0.000 2.649 47 D HA 0.623 5.263 4.640 0.000 0.000 0.249 47 D C -0.655 175.681 176.300 0.060 0.000 1.112 47 D CA -0.184 53.872 54.000 0.094 0.000 0.850 47 D CB 2.015 42.848 40.800 0.055 0.000 1.399 47 D HN 0.380 nan 8.370 nan 0.000 0.503 48 K N 1.232 121.682 120.400 0.084 0.000 2.512 48 K HA 0.697 5.017 4.320 0.000 0.000 0.263 48 K C -0.679 175.932 176.600 0.018 0.000 0.966 48 K CA -1.004 55.304 56.287 0.035 0.000 0.851 48 K CB 2.078 34.603 32.500 0.041 0.000 1.395 48 K HN 0.441 nan 8.250 nan 0.000 0.440 49 A N 0.963 123.769 122.820 -0.024 0.000 2.272 49 A HA 0.630 4.950 4.320 0.000 0.000 0.275 49 A C -0.548 177.004 177.584 -0.054 0.000 1.096 49 A CA -0.385 51.632 52.037 -0.034 0.000 0.822 49 A CB 0.582 19.555 19.000 -0.045 0.000 1.088 49 A HN 0.320 nan 8.150 nan 0.000 0.495 50 V N 1.660 121.550 119.914 -0.040 0.000 2.789 50 V HA 0.463 4.584 4.120 0.000 0.000 0.311 50 V C -0.556 175.531 176.094 -0.012 0.000 1.073 50 V CA -0.822 61.457 62.300 -0.035 0.000 0.921 50 V CB 1.870 33.689 31.823 -0.007 0.000 1.009 50 V HN 1.023 nan 8.190 nan 0.000 0.426 51 N N 3.957 122.667 118.700 0.016 0.000 2.329 51 N HA 0.580 5.320 4.740 0.000 0.000 0.282 51 N C -1.733 173.890 175.510 0.188 0.000 1.198 51 N CA -0.813 52.302 53.050 0.109 0.000 0.790 51 N CB 2.795 41.398 38.487 0.193 0.000 1.579 51 N HN 0.308 nan 8.380 nan 0.000 0.475 52 I N 1.480 122.146 120.570 0.159 0.000 2.498 52 I HA 0.409 4.579 4.170 0.000 0.000 0.301 52 I C -0.386 175.854 176.117 0.205 0.000 0.984 52 I CA -0.459 60.918 61.300 0.128 0.000 1.204 52 I CB 0.618 38.632 38.000 0.024 0.000 1.362 52 I HN 0.640 nan 8.210 nan 0.000 0.471 53 Y N 2.065 122.406 120.300 0.068 0.000 2.644 53 Y HA 0.791 5.342 4.550 0.000 0.000 0.338 53 Y C -1.092 174.817 175.900 0.014 0.000 1.119 53 Y CA -0.922 57.201 58.100 0.039 0.000 1.060 53 Y CB 1.731 40.212 38.460 0.035 0.000 1.294 53 Y HN 0.436 nan 8.280 nan 0.000 0.472 54 T N 1.200 115.798 114.554 0.072 0.000 2.993 54 T HA 0.289 4.639 4.350 0.000 0.000 0.312 54 T C -1.040 173.736 174.700 0.127 0.000 1.115 54 T CA -0.915 61.172 62.100 -0.022 0.000 1.027 54 T CB 1.449 70.290 68.868 -0.046 0.000 1.116 54 T HN 0.623 nan 8.240 nan 0.000 0.464 55 S N 2.047 117.820 115.700 0.121 0.000 3.983 55 S HA 0.127 4.597 4.470 0.000 0.000 0.194 55 S C 1.589 176.217 174.600 0.047 0.000 1.464 55 S CA -0.446 57.819 58.200 0.107 0.000 1.021 55 S CB -0.350 62.923 63.200 0.122 0.000 1.424 55 S HN 0.777 nan 8.310 nan 0.000 0.473 56 S N 1.016 116.736 115.700 0.033 0.000 2.444 56 S HA 0.104 4.575 4.470 0.000 0.000 0.223 56 S C 0.848 175.455 174.600 0.012 0.000 1.054 56 S CA -0.284 57.925 58.200 0.015 0.000 0.947 56 S CB -0.249 62.955 63.200 0.007 0.000 0.850 56 S HN 0.521 nan 8.310 nan 0.000 0.527 57 Q N 1.142 120.947 119.800 0.008 0.000 2.624 57 Q HA 0.358 4.698 4.340 0.000 0.000 0.256 57 Q C -0.002 176.001 176.000 0.006 0.000 1.119 57 Q CA 0.828 56.632 55.803 0.002 0.000 0.995 57 Q CB 0.176 28.907 28.738 -0.011 0.000 1.318 57 Q HN 0.557 nan 8.270 nan 0.000 0.534 58 T N -2.359 112.199 114.554 0.006 0.000 2.749 58 T HA 0.660 5.010 4.350 0.000 0.000 0.310 58 T C -1.297 173.412 174.700 0.015 0.000 1.496 58 T CA 0.021 62.128 62.100 0.011 0.000 1.006 58 T CB 1.815 70.691 68.868 0.014 0.000 1.457 58 T HN 0.836 nan 8.240 nan 0.000 0.497 59 G N 0.676 109.488 108.800 0.020 0.000 2.506 59 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 59 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 59 G C -1.213 173.705 174.900 0.031 0.000 1.425 59 G CA -0.025 45.091 45.100 0.027 0.000 0.788 59 G HN 1.580 nan 8.290 nan 0.000 0.490 60 S N -0.914 114.807 115.700 0.034 0.000 2.547 60 S HA 0.781 5.251 4.470 0.000 0.000 0.281 60 S C -1.010 173.615 174.600 0.040 0.000 1.118 60 S CA -0.730 57.490 58.200 0.033 0.000 0.947 60 S CB 1.879 65.093 63.200 0.023 0.000 1.053 60 S HN 0.687 nan 8.310 nan 0.000 0.482 61 I N 2.886 123.480 120.570 0.041 0.000 2.389 61 I HA 0.458 4.628 4.170 0.000 0.000 0.288 61 I C -0.925 175.181 176.117 -0.019 0.000 0.999 61 I CA -0.801 60.526 61.300 0.045 0.000 1.129 61 I CB 1.653 39.726 38.000 0.121 0.000 1.288 61 I HN 0.746 nan 8.210 nan 0.000 0.444 62 I N 8.129 128.688 120.570 -0.018 0.000 2.359 62 I HA 0.438 4.608 4.170 0.000 0.000 0.284 62 I C -0.578 175.503 176.117 -0.060 0.000 1.018 62 I CA -0.389 60.887 61.300 -0.039 0.000 1.173 62 I CB 0.549 38.544 38.000 -0.008 0.000 1.326 62 I HN 0.446 nan 8.210 nan 0.000 0.462 63 I N 7.577 128.062 120.570 -0.141 0.000 2.428 63 I HA 0.211 4.381 4.170 0.000 0.000 0.289 63 I C 0.098 176.203 176.117 -0.019 0.000 1.019 63 I CA -0.284 60.925 61.300 -0.152 0.000 1.351 63 I CB 0.794 38.556 38.000 -0.398 0.000 1.412 63 I HN 0.464 nan 8.210 nan 0.000 0.513 64 K N 6.456 126.894 120.400 0.063 0.000 2.356 64 K HA 0.327 4.647 4.320 0.000 0.000 0.243 64 K C 0.716 177.445 176.600 0.214 0.000 1.072 64 K CA -0.280 56.070 56.287 0.106 0.000 1.014 64 K CB 0.833 33.380 32.500 0.078 0.000 1.523 64 K HN 0.571 nan 8.250 nan 0.000 0.455 65 L N 1.731 123.076 121.223 0.204 0.000 2.081 65 L HA -0.155 4.185 4.340 0.000 0.000 0.212 65 L C 0.624 177.753 176.870 0.431 0.000 1.080 65 L CA 1.190 56.213 54.840 0.305 0.000 0.754 65 L CB -0.287 41.907 42.059 0.225 0.000 0.893 65 L HN 0.454 nan 8.230 nan 0.000 0.433 66 L N 1.755 123.125 121.223 0.245 0.000 2.257 66 L HA 0.292 4.632 4.340 0.000 0.000 0.290 66 L C -1.782 175.088 176.870 0.001 0.000 1.044 66 L CA -1.946 52.955 54.840 0.101 0.000 0.810 66 L CB 0.846 42.937 42.059 0.054 0.000 1.193 66 L HN -0.104 nan 8.230 nan 0.000 0.425 67 P HA 0.010 nan 4.420 nan 0.000 0.271 67 P C -1.017 176.184 177.300 -0.165 0.000 1.233 67 P CA -0.474 62.469 63.100 -0.263 0.000 0.789 67 P CB 0.570 32.002 31.700 -0.446 0.000 0.951 68 N N 2.125 120.737 118.700 -0.147 0.000 2.402 68 N HA 0.122 4.862 4.740 0.000 0.000 0.259 68 N C 0.423 175.875 175.510 -0.096 0.000 1.167 68 N CA 0.136 53.129 53.050 -0.096 0.000 0.949 68 N CB -0.029 38.414 38.487 -0.074 0.000 1.212 68 N HN 0.351 nan 8.380 nan 0.000 0.493 69 M N 1.995 121.545 119.600 -0.085 0.000 2.228 69 M HA 0.338 4.818 4.480 0.000 0.000 0.326 69 M C -1.557 174.711 176.300 -0.053 0.000 1.122 69 M CA -1.490 53.765 55.300 -0.074 0.000 1.161 69 M CB -0.624 31.934 32.600 -0.070 0.000 1.437 69 M HN 0.206 nan 8.290 nan 0.000 0.465 70 P HA 0.238 nan 4.420 nan 0.000 0.274 70 P C -0.972 176.311 177.300 -0.029 0.000 1.246 70 P CA -0.432 62.647 63.100 -0.035 0.000 0.795 70 P CB 0.361 32.042 31.700 -0.032 0.000 1.006 71 K N 1.726 122.112 120.400 -0.024 0.000 2.412 71 K HA 0.003 4.323 4.320 0.000 0.000 0.284 71 K C 0.152 176.742 176.600 -0.017 0.000 1.046 71 K CA 0.108 56.383 56.287 -0.020 0.000 0.999 71 K CB -0.110 32.380 32.500 -0.016 0.000 0.941 71 K HN 0.441 nan 8.250 nan 0.000 0.474 72 D N 1.929 122.319 120.400 -0.016 0.000 3.028 72 D HA -0.188 4.452 4.640 0.000 0.000 0.211 72 D C -0.347 175.945 176.300 -0.013 0.000 1.136 72 D CA 1.545 55.537 54.000 -0.013 0.000 0.987 72 D CB -0.281 40.513 40.800 -0.011 0.000 1.128 72 D HN 0.538 nan 8.370 nan 0.000 0.406 73 K N 0.922 121.313 120.400 -0.015 0.000 2.862 73 K HA 0.062 4.382 4.320 0.000 0.000 0.229 73 K C 1.577 178.168 176.600 -0.014 0.000 1.107 73 K CA 0.063 56.342 56.287 -0.014 0.000 1.222 73 K CB 0.290 32.782 32.500 -0.014 0.000 1.067 73 K HN 0.337 nan 8.250 nan 0.000 0.464 74 E N 0.987 121.178 120.200 -0.014 0.000 2.170 74 E HA -0.120 4.231 4.350 0.000 0.000 0.191 74 E C 1.813 178.407 176.600 -0.009 0.000 0.981 74 E CA 0.776 57.168 56.400 -0.014 0.000 0.830 74 E CB 0.026 29.717 29.700 -0.016 0.000 0.775 74 E HN 0.290 nan 8.360 nan 0.000 0.470 75 A N 1.271 124.088 122.820 -0.006 0.000 1.940 75 A HA -0.291 4.029 4.320 0.000 0.000 0.221 75 A C 2.462 180.046 177.584 -0.001 0.000 1.190 75 A CA 1.968 54.004 52.037 -0.002 0.000 0.647 75 A CB -1.233 17.766 19.000 -0.001 0.000 0.821 75 A HN 0.584 nan 8.150 nan 0.000 0.457 76 c N -1.473 117.126 118.600 -0.002 0.000 2.489 76 c HA 0.218 4.788 4.570 0.000 0.000 0.279 76 c C 3.267 177.357 174.090 -0.001 0.000 1.266 76 c CA 0.500 56.828 56.329 -0.000 0.000 1.707 76 c CB -1.402 41.107 42.510 -0.002 0.000 2.059 76 c HN 0.736 nan 8.230 nan 0.000 0.481 77 A N 0.304 123.120 122.820 -0.007 0.000 2.125 77 A HA -0.188 4.133 4.320 0.000 0.000 0.219 77 A C 2.183 179.763 177.584 -0.007 0.000 1.156 77 A CA 1.497 53.527 52.037 -0.011 0.000 0.671 77 A CB -0.608 18.377 19.000 -0.024 0.000 0.794 77 A HN 0.690 nan 8.150 nan 0.000 0.459 78 K N -0.206 120.192 120.400 -0.003 0.000 2.103 78 K HA -0.166 4.154 4.320 0.000 0.000 0.207 78 K C 2.195 178.804 176.600 0.014 0.000 1.048 78 K CA 1.096 57.385 56.287 0.004 0.000 0.930 78 K CB -0.306 32.197 32.500 0.005 0.000 0.716 78 K HN 0.459 nan 8.250 nan 0.000 0.444 79 A N 1.990 124.819 122.820 0.015 0.000 1.841 79 A HA -0.138 4.182 4.320 0.000 0.000 0.216 79 A C -0.404 177.201 177.584 0.036 0.000 1.199 79 A CA 1.688 53.739 52.037 0.024 0.000 0.621 79 A CB -1.645 17.368 19.000 0.020 0.000 0.835 79 A HN 0.331 nan 8.150 nan 0.000 0.445 80 P HA -0.112 nan 4.420 nan 0.000 0.216 80 P C 1.781 179.130 177.300 0.082 0.000 1.153 80 P CA 1.090 64.225 63.100 0.058 0.000 0.844 80 P CB -0.201 31.527 31.700 0.047 0.000 0.787 81 L N 0.287 121.533 121.223 0.039 0.000 2.051 81 L HA -0.213 4.128 4.340 0.000 0.000 0.214 81 L C 2.652 179.581 176.870 0.099 0.000 1.076 81 L CA 2.038 56.893 54.840 0.025 0.000 0.758 81 L CB -1.049 40.995 42.059 -0.025 0.000 0.890 81 L HN -0.133 nan 8.230 nan 0.000 0.433 82 E N -0.528 119.718 120.200 0.077 0.000 2.023 82 E HA -0.234 4.117 4.350 0.000 0.000 0.196 82 E C 2.167 178.831 176.600 0.107 0.000 1.003 82 E CA 1.630 58.078 56.400 0.081 0.000 0.809 82 E CB -0.460 29.271 29.700 0.053 0.000 0.755 82 E HN 0.567 nan 8.360 nan 0.000 0.449 83 A N -0.184 122.697 122.820 0.101 0.000 1.892 83 A HA -0.257 4.063 4.320 0.000 0.000 0.218 83 A C 2.250 179.910 177.584 0.127 0.000 1.188 83 A CA 1.982 54.076 52.037 0.094 0.000 0.631 83 A CB -1.154 17.895 19.000 0.082 0.000 0.822 83 A HN 0.537 nan 8.150 nan 0.000 0.447 84 Y N 1.104 121.424 120.300 0.033 0.000 2.089 84 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 84 Y C 2.127 178.053 175.900 0.045 0.000 1.139 84 Y CA 2.243 60.368 58.100 0.042 0.000 1.123 84 Y CB -0.764 37.729 38.460 0.055 0.000 0.980 84 Y HN 0.394 nan 8.280 nan 0.000 0.493 85 N N 0.224 119.224 118.700 0.500 0.000 2.513 85 N HA -0.178 4.562 4.740 0.000 0.000 0.187 85 N C 1.892 177.491 175.510 0.149 0.000 1.056 85 N CA 1.019 54.273 53.050 0.340 0.000 0.907 85 N CB -0.259 38.366 38.487 0.230 0.000 0.954 85 N HN 0.465 nan 8.380 nan 0.000 0.445 86 R N -0.777 119.783 120.500 0.100 0.000 2.052 86 R HA -0.026 4.314 4.340 0.000 0.000 0.224 86 R C 2.232 178.536 176.300 0.008 0.000 1.149 86 R CA 1.729 57.859 56.100 0.051 0.000 0.962 86 R CB -0.673 29.654 30.300 0.045 0.000 0.856 86 R HN 0.395 nan 8.270 nan 0.000 0.433 87 T N -0.035 114.499 114.554 -0.033 0.000 2.759 87 T HA -0.184 4.166 4.350 0.000 0.000 0.269 87 T C 2.023 176.657 174.700 -0.109 0.000 1.042 87 T CA 1.380 63.433 62.100 -0.079 0.000 1.140 87 T CB -0.536 68.260 68.868 -0.120 0.000 0.864 87 T HN 0.199 nan 8.240 nan 0.000 0.455 88 L N 1.527 122.660 121.223 -0.150 0.000 1.978 88 L HA -0.183 4.158 4.340 0.000 0.000 0.218 88 L C 3.295 180.144 176.870 -0.035 0.000 1.075 88 L CA 2.522 57.284 54.840 -0.130 0.000 0.767 88 L CB -1.078 40.952 42.059 -0.049 0.000 0.890 88 L HN 0.636 nan 8.230 nan 0.000 0.434 89 T N -5.367 109.211 114.554 0.040 0.000 2.995 89 T HA -0.156 4.195 4.350 0.000 0.000 0.269 89 T C 1.717 176.433 174.700 0.026 0.000 1.091 89 T CA 1.520 63.672 62.100 0.087 0.000 1.128 89 T CB -0.276 68.666 68.868 0.124 0.000 0.891 89 T HN 0.192 nan 8.240 nan 0.000 0.492 90 T N 1.263 115.813 114.554 -0.006 0.000 2.833 90 T HA 0.083 4.433 4.350 0.000 0.000 0.269 90 T C 1.565 176.239 174.700 -0.044 0.000 1.054 90 T CA 0.976 63.065 62.100 -0.018 0.000 1.135 90 T CB -0.392 68.462 68.868 -0.024 0.000 0.869 90 T HN 0.215 nan 8.240 nan 0.000 0.466 91 L N 0.831 122.009 121.223 -0.075 0.000 2.004 91 L HA 0.215 4.555 4.340 0.000 0.000 0.205 91 L C 2.170 178.954 176.870 -0.143 0.000 1.089 91 L CA 1.549 56.325 54.840 -0.105 0.000 0.756 91 L CB -0.750 41.231 42.059 -0.131 0.000 0.900 91 L HN 0.210 nan 8.230 nan 0.000 0.440 92 L N -1.145 119.942 121.223 -0.227 0.000 2.191 92 L HA -0.198 4.142 4.340 0.000 0.000 0.212 92 L C 2.307 178.962 176.870 -0.358 0.000 1.103 92 L CA 1.275 55.854 54.840 -0.435 0.000 0.769 92 L CB -1.337 40.185 42.059 -0.896 0.000 0.908 92 L HN 0.372 nan 8.230 nan 0.000 0.438 93 T N 0.718 115.208 114.554 -0.107 0.000 2.592 93 T HA -0.170 4.180 4.350 0.000 0.000 0.267 93 T C -0.217 174.491 174.700 0.013 0.000 1.060 93 T CA 2.125 64.257 62.100 0.053 0.000 1.167 93 T CB -1.071 67.838 68.868 0.069 0.000 0.863 93 T HN 0.271 nan 8.240 nan 0.000 0.431 94 P HA -0.055 nan 4.420 nan 0.000 0.215 94 P C 1.784 179.067 177.300 -0.029 0.000 1.157 94 P CA 0.640 63.729 63.100 -0.018 0.000 0.868 94 P CB -0.272 31.410 31.700 -0.028 0.000 0.788 95 L N -0.353 120.824 121.223 -0.076 0.000 2.043 95 L HA -0.154 4.186 4.340 0.000 0.000 0.212 95 L C 2.024 178.870 176.870 -0.040 0.000 1.075 95 L CA 2.747 57.539 54.840 -0.081 0.000 0.752 95 L CB -1.690 40.280 42.059 -0.148 0.000 0.891 95 L HN 0.054 nan 8.230 nan 0.000 0.432 96 G N -0.197 108.591 108.800 -0.019 0.000 2.484 96 G HA2 -0.388 3.572 3.960 0.000 0.000 0.215 96 G HA3 -0.388 3.572 3.960 0.000 0.000 0.215 96 G C 1.192 176.151 174.900 0.098 0.000 1.219 96 G CA 0.952 46.141 45.100 0.148 0.000 0.791 96 G HN 0.520 nan 8.290 nan 0.000 0.550 97 D N 0.929 121.375 120.400 0.077 0.000 2.160 97 D HA -0.248 4.392 4.640 0.000 0.000 0.189 97 D C 2.782 179.101 176.300 0.032 0.000 1.003 97 D CA 2.700 56.729 54.000 0.048 0.000 0.846 97 D CB -0.389 40.431 40.800 0.034 0.000 0.949 97 D HN 0.361 nan 8.370 nan 0.000 0.446 98 S N 0.167 115.879 115.700 0.020 0.000 2.359 98 S HA -0.249 4.221 4.470 0.000 0.000 0.223 98 S C 2.381 176.992 174.600 0.018 0.000 1.039 98 S CA 1.596 59.804 58.200 0.013 0.000 1.042 98 S CB -1.144 62.058 63.200 0.003 0.000 0.915 98 S HN 0.484 nan 8.310 nan 0.000 0.439 99 I N 2.291 122.875 120.570 0.024 0.000 2.229 99 I HA -0.305 3.866 4.170 0.000 0.000 0.250 99 I C 3.037 179.170 176.117 0.028 0.000 1.096 99 I CA 2.045 63.362 61.300 0.028 0.000 1.358 99 I CB -0.506 37.520 38.000 0.044 0.000 1.047 99 I HN 0.397 nan 8.210 nan 0.000 0.422 100 R N 1.478 121.997 120.500 0.032 0.000 2.061 100 R HA -0.141 4.199 4.340 0.000 0.000 0.230 100 R C 2.547 178.858 176.300 0.018 0.000 1.140 100 R CA 1.365 57.480 56.100 0.025 0.000 0.940 100 R CB -0.204 30.112 30.300 0.027 0.000 0.839 100 R HN 0.228 nan 8.270 nan 0.000 0.429 101 R N 0.284 120.794 120.500 0.017 0.000 2.119 101 R HA -0.171 4.169 4.340 0.000 0.000 0.246 101 R C 2.374 178.681 176.300 0.011 0.000 1.146 101 R CA 2.040 58.147 56.100 0.012 0.000 0.962 101 R CB -0.537 29.769 30.300 0.011 0.000 0.863 101 R HN 0.383 nan 8.270 nan 0.000 0.442 102 I N 0.790 121.367 120.570 0.012 0.000 2.163 102 I HA -0.266 3.904 4.170 0.000 0.000 0.240 102 I C 2.449 178.573 176.117 0.011 0.000 1.081 102 I CA 1.357 62.663 61.300 0.011 0.000 1.353 102 I CB -0.408 37.598 38.000 0.011 0.000 1.054 102 I HN 0.216 nan 8.210 nan 0.000 0.407 103 Q N 0.511 120.319 119.800 0.013 0.000 2.234 103 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 103 Q C 2.032 178.038 176.000 0.010 0.000 0.980 103 Q CA 1.092 56.902 55.803 0.012 0.000 0.869 103 Q CB -0.068 28.678 28.738 0.014 0.000 0.912 103 Q HN 0.454 nan 8.270 nan 0.000 0.436 104 E N 0.624 120.829 120.200 0.010 0.000 2.110 104 E HA -0.065 4.285 4.350 0.000 0.000 0.193 104 E C 0.912 177.516 176.600 0.007 0.000 0.988 104 E CA 0.521 56.925 56.400 0.008 0.000 0.804 104 E CB -0.065 29.640 29.700 0.008 0.000 0.745 104 E HN 0.181 nan 8.360 nan 0.000 0.458 172 L N 1.910 123.132 121.223 -0.001 0.000 2.051 172 L HA -0.093 4.247 4.340 0.000 0.000 0.214 172 L C 2.603 179.473 176.870 0.000 0.000 1.076 172 L CA 3.193 58.033 54.840 -0.000 0.000 0.758 172 L CB -0.707 41.353 42.059 0.001 0.000 0.890 172 L HN 0.541 nan 8.230 nan 0.000 0.433 173 S N -1.565 114.134 115.700 -0.000 0.000 2.355 173 S HA -0.234 4.236 4.470 0.000 0.000 0.222 173 S C 2.002 176.601 174.600 -0.001 0.000 1.031 173 S CA 1.380 59.580 58.200 0.000 0.000 0.993 173 S CB -0.367 62.833 63.200 -0.000 0.000 0.859 173 S HN 0.704 nan 8.310 nan 0.000 0.453 174 Q N 0.460 120.259 119.800 -0.002 0.000 1.993 174 Q HA -0.151 4.190 4.340 0.000 0.000 0.202 174 Q C 2.379 178.376 176.000 -0.005 0.000 0.984 174 Q CA 1.900 57.700 55.803 -0.004 0.000 0.837 174 Q CB -0.533 28.201 28.738 -0.005 0.000 0.902 174 Q HN 0.678 nan 8.270 nan 0.000 0.423 175 L N 0.453 121.673 121.223 -0.005 0.000 2.131 175 L HA -0.100 4.241 4.340 0.000 0.000 0.210 175 L C 2.328 179.196 176.870 -0.003 0.000 1.092 175 L CA 1.543 56.380 54.840 -0.006 0.000 0.759 175 L CB -0.475 41.581 42.059 -0.005 0.000 0.903 175 L HN 0.326 nan 8.230 nan 0.000 0.435 176 A N -0.515 122.305 122.820 -0.000 0.000 2.024 176 A HA -0.161 4.159 4.320 0.000 0.000 0.220 176 A C 2.176 179.762 177.584 0.003 0.000 1.164 176 A CA 1.819 53.858 52.037 0.003 0.000 0.643 176 A CB -0.955 18.047 19.000 0.004 0.000 0.806 176 A HN 0.375 nan 8.150 nan 0.000 0.451 177 V N -0.283 119.631 119.914 0.000 0.000 2.490 177 V HA -0.262 3.858 4.120 0.000 0.000 0.250 177 V C 2.986 179.079 176.094 -0.002 0.000 1.061 177 V CA 1.733 64.033 62.300 -0.000 0.000 1.064 177 V CB -1.320 30.500 31.823 -0.004 0.000 0.670 177 V HN 0.643 nan 8.190 nan 0.000 0.461 178 A N 0.160 122.976 122.820 -0.007 0.000 1.841 178 A HA -0.210 4.110 4.320 0.000 0.000 0.216 178 A C 2.394 179.978 177.584 0.000 0.000 1.199 178 A CA 2.338 54.368 52.037 -0.013 0.000 0.621 178 A CB -0.980 18.011 19.000 -0.016 0.000 0.835 178 A HN 0.313 nan 8.150 nan 0.000 0.445 179 V N 0.102 120.021 119.914 0.008 0.000 2.453 179 V HA -0.242 3.878 4.120 0.000 0.000 0.252 179 V C 2.682 178.793 176.094 0.028 0.000 1.068 179 V CA 1.981 64.293 62.300 0.020 0.000 1.070 179 V CB -1.450 30.384 31.823 0.019 0.000 0.664 179 V HN 0.690 nan 8.190 nan 0.000 0.461 180 G N -0.397 108.415 108.800 0.021 0.000 2.453 180 G HA2 -0.221 3.740 3.960 0.000 0.000 0.215 180 G HA3 -0.221 3.740 3.960 0.000 0.000 0.215 180 G C 1.655 176.577 174.900 0.038 0.000 1.201 180 G CA 0.879 45.994 45.100 0.026 0.000 0.784 180 G HN 0.461 nan 8.290 nan 0.000 0.545 181 K N -0.520 119.898 120.400 0.030 0.000 1.973 181 K HA 0.034 4.354 4.320 0.000 0.000 0.210 181 K C 2.531 179.181 176.600 0.083 0.000 1.045 181 K CA 1.154 57.466 56.287 0.042 0.000 0.937 181 K CB -0.397 32.103 32.500 0.000 0.000 0.721 181 K HN 0.193 nan 8.250 nan 0.000 0.438 182 M N 2.014 121.638 119.600 0.040 0.000 2.147 182 M HA -0.320 4.160 4.480 0.000 0.000 0.253 182 M C 2.245 178.660 176.300 0.192 0.000 1.075 182 M CA 1.910 57.259 55.300 0.082 0.000 1.085 182 M CB -0.719 31.896 32.600 0.026 0.000 1.305 182 M HN 0.268 nan 8.290 nan 0.000 0.409 183 Q N 0.331 120.201 119.800 0.117 0.000 1.993 183 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 183 Q C 1.859 177.921 176.000 0.103 0.000 0.984 183 Q CA 2.792 58.657 55.803 0.103 0.000 0.837 183 Q CB -0.488 28.291 28.738 0.068 0.000 0.902 183 Q HN 0.857 nan 8.270 nan 0.000 0.423 184 Q N 0.037 119.896 119.800 0.098 0.000 2.135 184 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 184 Q C 1.887 177.940 176.000 0.088 0.000 0.981 184 Q CA 1.973 57.824 55.803 0.079 0.000 0.856 184 Q CB -1.336 27.445 28.738 0.072 0.000 0.902 184 Q HN 0.463 nan 8.270 nan 0.000 0.425 185 F N 2.355 122.297 119.950 -0.013 0.000 2.026 185 F HA -0.241 4.286 4.527 0.000 0.000 0.296 185 F C 2.102 177.871 175.800 -0.052 0.000 1.133 185 F CA 2.336 60.317 58.000 -0.031 0.000 1.188 185 F CB -0.864 38.112 39.000 -0.040 0.000 0.968 185 F HN 0.046 nan 8.300 nan 0.000 0.476 186 V N 0.242 119.938 119.914 -0.364 0.000 2.380 186 V HA -0.328 3.792 4.120 0.000 0.000 0.251 186 V C 2.197 178.088 176.094 -0.339 0.000 1.063 186 V CA 2.398 64.350 62.300 -0.581 0.000 1.055 186 V CB -1.290 30.410 31.823 -0.204 0.000 0.657 186 V HN 0.540 nan 8.190 nan 0.000 0.455 187 N N 1.025 119.660 118.700 -0.108 0.000 2.043 187 N HA -0.233 4.507 4.740 0.000 0.000 0.193 187 N C 1.872 177.350 175.510 -0.053 0.000 1.037 187 N CA 2.205 55.254 53.050 -0.002 0.000 0.851 187 N CB -0.656 37.843 38.487 0.020 0.000 1.027 187 N HN 0.831 nan 8.380 nan 0.000 0.422 188 D N 0.690 121.016 120.400 -0.124 0.000 2.104 188 D HA -0.206 4.435 4.640 0.000 0.000 0.194 188 D C 1.732 177.929 176.300 -0.172 0.000 0.994 188 D CA 1.322 55.253 54.000 -0.116 0.000 0.830 188 D CB 0.104 40.847 40.800 -0.095 0.000 0.959 188 D HN 0.067 nan 8.370 nan 0.000 0.452 189 Q N -0.450 119.119 119.800 -0.385 0.000 2.002 189 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 189 Q C 2.175 178.071 176.000 -0.174 0.000 0.988 189 Q CA 1.474 57.038 55.803 -0.398 0.000 0.843 189 Q CB -0.779 27.484 28.738 -0.791 0.000 0.908 189 Q HN 0.285 nan 8.270 nan 0.000 0.420 190 F N 0.605 120.436 119.950 -0.199 0.000 2.192 190 F HA -0.203 4.324 4.527 0.000 0.000 0.301 190 F C 1.936 177.685 175.800 -0.086 0.000 1.079 190 F CA 1.159 59.089 58.000 -0.117 0.000 1.303 190 F CB -0.637 38.305 39.000 -0.097 0.000 1.024 190 F HN 0.227 nan 8.300 nan 0.000 0.494 191 N N 0.241 119.003 118.700 0.103 0.000 2.171 191 N HA -0.153 4.587 4.740 0.000 0.000 0.184 191 N C 2.096 177.620 175.510 0.024 0.000 1.021 191 N CA 0.995 54.071 53.050 0.043 0.000 0.854 191 N CB -0.445 38.051 38.487 0.015 0.000 0.994 191 N HN 0.248 nan 8.380 nan 0.000 0.426 192 K N 0.982 121.385 120.400 0.004 0.000 1.991 192 K HA -0.095 4.225 4.320 0.000 0.000 0.212 192 K C 1.484 178.095 176.600 0.018 0.000 1.049 192 K CA 1.629 57.916 56.287 -0.001 0.000 0.932 192 K CB -0.993 31.493 32.500 -0.022 0.000 0.717 192 K HN 0.004 nan 8.250 nan 0.000 0.441 193 T N 1.537 116.115 114.554 0.039 0.000 2.778 193 T HA -0.123 4.227 4.350 0.000 0.000 0.269 193 T C 1.946 176.677 174.700 0.051 0.000 1.050 193 T CA 1.541 63.679 62.100 0.062 0.000 1.137 193 T CB -0.409 68.539 68.868 0.133 0.000 0.860 193 T HN 0.516 nan 8.240 nan 0.000 0.468 194 A N 2.171 125.019 122.820 0.048 0.000 1.849 194 A HA -0.252 4.068 4.320 0.000 0.000 0.217 194 A C 2.262 179.850 177.584 0.006 0.000 1.202 194 A CA 2.211 54.257 52.037 0.015 0.000 0.629 194 A CB -0.823 18.182 19.000 0.008 0.000 0.834 194 A HN 0.652 nan 8.150 nan 0.000 0.447 195 Q N -0.960 118.844 119.800 0.007 0.000 2.378 195 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 195 Q C 1.481 177.484 176.000 0.005 0.000 0.954 195 Q CA 1.202 57.006 55.803 0.003 0.000 0.901 195 Q CB -0.205 28.534 28.738 0.001 0.000 0.981 195 Q HN 0.574 nan 8.270 nan 0.000 0.483 196 E N 0.667 120.874 120.200 0.010 0.000 2.268 196 E HA -0.038 4.313 4.350 0.000 0.000 0.195 196 E C 1.465 178.072 176.600 0.011 0.000 0.995 196 E CA 0.618 57.025 56.400 0.011 0.000 0.836 196 E CB 0.074 29.784 29.700 0.015 0.000 0.763 196 E HN 0.468 nan 8.360 nan 0.000 0.491 197 L N 0.104 121.333 121.223 0.010 0.000 2.446 197 L HA -0.064 4.276 4.340 0.000 0.000 0.219 197 L C 1.726 178.597 176.870 0.002 0.000 1.116 197 L CA 0.433 55.277 54.840 0.007 0.000 0.844 197 L CB 0.055 42.117 42.059 0.005 0.000 0.970 197 L HN -0.023 nan 8.230 nan 0.000 0.457 198 D N -0.701 119.699 120.400 0.001 0.000 2.110 198 D HA -0.145 4.495 4.640 0.000 0.000 0.202 198 D C 2.240 178.540 176.300 -0.001 0.000 0.975 198 D CA 0.888 54.887 54.000 -0.002 0.000 0.839 198 D CB 0.039 40.837 40.800 -0.004 0.000 0.996 198 D HN 0.164 nan 8.370 nan 0.000 0.464 199 c N 0.249 118.849 118.600 0.001 0.000 2.367 199 c HA -0.165 4.405 4.570 0.000 0.000 0.276 199 c C 2.818 176.910 174.090 0.003 0.000 1.195 199 c CA 0.529 56.859 56.329 0.002 0.000 1.756 199 c CB -1.168 41.344 42.510 0.003 0.000 2.046 199 c HN 0.379 nan 8.230 nan 0.000 0.453 200 I N 0.096 120.669 120.570 0.005 0.000 2.091 200 I HA -0.291 3.879 4.170 0.000 0.000 0.239 200 I C 2.654 178.775 176.117 0.006 0.000 1.061 200 I CA 1.885 63.189 61.300 0.007 0.000 1.317 200 I CB -0.602 37.404 38.000 0.009 0.000 1.031 200 I HN 0.397 nan 8.210 nan 0.000 0.401 201 K N 0.319 120.721 120.400 0.003 0.000 2.113 201 K HA -0.215 4.105 4.320 0.000 0.000 0.208 201 K C 2.115 178.716 176.600 0.001 0.000 1.047 201 K CA 1.522 57.810 56.287 0.002 0.000 0.928 201 K CB -0.103 32.396 32.500 -0.001 0.000 0.716 201 K HN 0.368 nan 8.250 nan 0.000 0.446 202 I N 0.446 121.016 120.570 -0.001 0.000 2.400 202 I HA -0.220 3.950 4.170 0.000 0.000 0.248 202 I C 2.324 178.440 176.117 -0.002 0.000 1.109 202 I CA 1.361 62.660 61.300 -0.003 0.000 1.425 202 I CB -0.171 37.826 38.000 -0.006 0.000 1.094 202 I HN 0.315 nan 8.210 nan 0.000 0.425 203 T N -1.614 112.941 114.554 0.002 0.000 2.867 203 T HA -0.268 4.082 4.350 0.000 0.000 0.268 203 T C 1.741 176.446 174.700 0.009 0.000 1.057 203 T CA 1.526 63.629 62.100 0.005 0.000 1.136 203 T CB -0.361 68.512 68.868 0.008 0.000 0.874 203 T HN 0.317 nan 8.240 nan 0.000 0.466 204 Q N 1.362 121.168 119.800 0.010 0.000 2.077 204 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 204 Q C 2.419 178.427 176.000 0.013 0.000 0.989 204 Q CA 2.300 58.110 55.803 0.013 0.000 0.853 204 Q CB -0.516 28.228 28.738 0.010 0.000 0.907 204 Q HN 0.795 nan 8.270 nan 0.000 0.418 205 Q N -1.128 118.677 119.800 0.008 0.000 2.096 205 Q HA -0.073 4.267 4.340 0.000 0.000 0.197 205 Q C 2.060 178.063 176.000 0.005 0.000 0.964 205 Q CA 1.279 57.086 55.803 0.006 0.000 0.838 205 Q CB 0.084 28.822 28.738 0.000 0.000 0.906 205 Q HN 0.365 nan 8.270 nan 0.000 0.444 206 V N 0.417 120.330 119.914 -0.001 0.000 2.343 206 V HA -0.207 3.913 4.120 0.000 0.000 0.247 206 V C 2.187 178.283 176.094 0.004 0.000 1.051 206 V CA 1.985 64.278 62.300 -0.011 0.000 1.036 206 V CB -0.876 30.935 31.823 -0.020 0.000 0.654 206 V HN 0.637 nan 8.190 nan 0.000 0.451 207 G N -0.684 108.129 108.800 0.021 0.000 2.433 207 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 207 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 207 G C 1.718 176.656 174.900 0.063 0.000 1.186 207 G CA 1.164 46.292 45.100 0.047 0.000 0.779 207 G HN 0.352 nan 8.290 nan 0.000 0.543 208 V N 0.742 120.684 119.914 0.047 0.000 2.255 208 V HA -0.205 3.915 4.120 0.000 0.000 0.247 208 V C 2.701 178.834 176.094 0.065 0.000 1.051 208 V CA 2.526 64.857 62.300 0.052 0.000 1.018 208 V CB -0.409 31.436 31.823 0.037 0.000 0.641 208 V HN 0.496 nan 8.190 nan 0.000 0.445 209 E N -0.443 119.785 120.200 0.047 0.000 2.077 209 E HA -0.230 4.120 4.350 0.000 0.000 0.193 209 E C 1.970 178.622 176.600 0.087 0.000 0.989 209 E CA 1.157 57.586 56.400 0.048 0.000 0.800 209 E CB -0.268 29.436 29.700 0.006 0.000 0.746 209 E HN 0.385 nan 8.360 nan 0.000 0.452 210 L N 0.987 122.254 121.223 0.074 0.000 2.046 210 L HA -0.163 4.177 4.340 0.000 0.000 0.208 210 L C 1.849 178.914 176.870 0.326 0.000 1.077 210 L CA 1.627 56.538 54.840 0.118 0.000 0.747 210 L CB -0.585 41.498 42.059 0.040 0.000 0.896 210 L HN 0.200 nan 8.230 nan 0.000 0.432 211 N N -0.679 118.159 118.700 0.229 0.000 2.142 211 N HA -0.126 4.614 4.740 0.000 0.000 0.186 211 N C 1.922 177.532 175.510 0.166 0.000 1.023 211 N CA 1.299 54.464 53.050 0.192 0.000 0.852 211 N CB -0.181 38.376 38.487 0.116 0.000 0.998 211 N HN 0.323 nan 8.380 nan 0.000 0.424 212 L N -0.138 121.177 121.223 0.153 0.000 2.012 212 L HA -0.239 4.102 4.340 0.000 0.000 0.210 212 L C 2.356 179.342 176.870 0.193 0.000 1.073 212 L CA 1.307 56.228 54.840 0.135 0.000 0.748 212 L CB -0.667 41.462 42.059 0.117 0.000 0.891 212 L HN 0.163 nan 8.230 nan 0.000 0.431 213 Y N 0.537 120.905 120.300 0.113 0.000 2.114 213 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 213 Y C 2.378 178.373 175.900 0.157 0.000 1.165 213 Y CA 1.637 59.822 58.100 0.140 0.000 1.148 213 Y CB -0.434 38.125 38.460 0.164 0.000 0.972 213 Y HN 0.035 nan 8.280 nan 0.000 0.504 214 L N 0.017 121.305 121.223 0.108 0.000 1.989 214 L HA -0.199 4.141 4.340 0.000 0.000 0.211 214 L C 2.727 179.536 176.870 -0.101 0.000 1.071 214 L CA 2.869 57.654 54.840 -0.091 0.000 0.749 214 L CB -1.505 40.480 42.059 -0.122 0.000 0.890 214 L HN 0.509 nan 8.230 nan 0.000 0.431 215 T N -2.999 111.534 114.554 -0.035 0.000 2.821 215 T HA -0.235 4.115 4.350 0.000 0.000 0.267 215 T C 1.805 176.479 174.700 -0.044 0.000 1.046 215 T CA 1.381 63.459 62.100 -0.037 0.000 1.139 215 T CB -0.550 68.310 68.868 -0.013 0.000 0.871 215 T HN 0.597 nan 8.240 nan 0.000 0.454 216 E N 0.178 120.363 120.200 -0.026 0.000 2.051 216 E HA -0.142 4.208 4.350 0.000 0.000 0.192 216 E C 2.198 178.759 176.600 -0.065 0.000 0.991 216 E CA 1.132 57.521 56.400 -0.019 0.000 0.799 216 E CB -0.275 29.464 29.700 0.066 0.000 0.748 216 E HN 0.433 nan 8.360 nan 0.000 0.449 217 L N 1.113 122.241 121.223 -0.158 0.000 1.989 217 L HA -0.206 4.134 4.340 0.000 0.000 0.211 217 L C 2.855 179.725 176.870 0.000 0.000 1.071 217 L CA 2.657 57.427 54.840 -0.117 0.000 0.749 217 L CB -1.033 40.817 42.059 -0.349 0.000 0.890 217 L HN 0.432 nan 8.230 nan 0.000 0.431 218 T N -5.516 109.004 114.554 -0.057 0.000 2.788 218 T HA -0.190 4.160 4.350 0.000 0.000 0.268 218 T C 1.833 176.508 174.700 -0.041 0.000 1.044 218 T CA 1.764 63.843 62.100 -0.036 0.000 1.139 218 T CB -0.961 67.871 68.868 -0.061 0.000 0.867 218 T HN 0.302 nan 8.240 nan 0.000 0.454 219 T N 1.615 116.132 114.554 -0.062 0.000 2.684 219 T HA -0.055 4.295 4.350 0.000 0.000 0.267 219 T C 2.094 176.719 174.700 -0.125 0.000 1.036 219 T CA 1.450 63.501 62.100 -0.081 0.000 1.148 219 T CB -0.576 68.245 68.868 -0.078 0.000 0.863 219 T HN 0.272 nan 8.240 nan 0.000 0.436 220 V N 0.238 120.044 119.914 -0.180 0.000 2.283 220 V HA -0.013 4.107 4.120 0.000 0.000 0.243 220 V C 1.365 177.139 176.094 -0.532 0.000 1.039 220 V CA 1.454 63.511 62.300 -0.405 0.000 1.016 220 V CB -0.482 30.990 31.823 -0.584 0.000 0.650 220 V HN 0.455 nan 8.190 nan 0.000 0.449 221 F N 0.589 120.512 119.950 -0.045 0.000 2.837 221 F HA 0.438 4.965 4.527 0.000 0.000 0.298 221 F C 1.805 177.574 175.800 -0.052 0.000 1.161 221 F CA 0.211 58.187 58.000 -0.040 0.000 1.353 221 F CB -0.640 38.337 39.000 -0.039 0.000 0.951 221 F HN 0.072 nan 8.300 nan 0.000 0.508 222 G N 1.847 110.668 108.800 0.034 0.000 2.553 222 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 222 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 222 G C -0.528 174.379 174.900 0.011 0.000 1.195 222 G CA 0.989 46.093 45.100 0.007 0.000 0.779 222 G HN 0.249 nan 8.290 nan 0.000 0.577 223 P HA -0.142 nan 4.420 nan 0.000 0.213 223 P C 1.891 179.203 177.300 0.020 0.000 1.170 223 P CA 1.722 64.826 63.100 0.007 0.000 0.902 223 P CB -0.072 31.630 31.700 0.004 0.000 0.789 224 Q N -0.751 119.081 119.800 0.053 0.000 2.050 224 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 224 Q C 2.239 178.246 176.000 0.012 0.000 0.980 224 Q CA 1.398 57.230 55.803 0.048 0.000 0.840 224 Q CB -1.230 27.567 28.738 0.098 0.000 0.898 224 Q HN 0.259 nan 8.270 nan 0.000 0.424 225 I N -0.363 120.217 120.570 0.016 0.000 2.335 225 I HA -0.288 3.882 4.170 0.000 0.000 0.251 225 I C 1.950 178.035 176.117 -0.053 0.000 1.129 225 I CA 1.378 62.654 61.300 -0.040 0.000 1.402 225 I CB -0.166 37.813 38.000 -0.035 0.000 1.069 225 I HN 0.241 nan 8.210 nan 0.000 0.424 226 T N -1.171 113.364 114.554 -0.031 0.000 3.081 226 T HA 0.060 4.410 4.350 0.000 0.000 0.255 226 T C 0.469 175.153 174.700 -0.028 0.000 1.113 226 T CA 0.357 62.436 62.100 -0.034 0.000 1.082 226 T CB 0.030 68.881 68.868 -0.029 0.000 0.939 226 T HN 0.229 nan 8.240 nan 0.000 0.506 227 S N -0.341 115.347 115.700 -0.020 0.000 2.535 227 S HA 0.465 4.935 4.470 0.000 0.000 0.272 227 S C -2.582 172.013 174.600 -0.009 0.000 1.149 227 S CA -1.092 57.100 58.200 -0.014 0.000 0.888 227 S CB 1.849 65.043 63.200 -0.010 0.000 1.110 227 S HN -0.145 nan 8.310 nan 0.000 0.463 228 P HA 0.158 nan 4.420 nan 0.000 0.221 228 P C 0.516 177.819 177.300 0.004 0.000 1.150 228 P CA 0.788 63.887 63.100 -0.001 0.000 0.800 228 P CB -0.002 31.698 31.700 0.000 0.000 0.787 229 A N -0.673 122.150 122.820 0.004 0.000 2.251 229 A HA 0.351 4.671 4.320 0.000 0.000 0.278 229 A C 0.213 177.803 177.584 0.009 0.000 1.206 229 A CA -0.416 51.625 52.037 0.007 0.000 0.822 229 A CB -0.650 18.354 19.000 0.005 0.000 1.187 229 A HN -0.010 nan 8.150 nan 0.000 0.504 230 L N -0.361 120.869 121.223 0.010 0.000 2.464 230 L HA 0.460 4.800 4.340 0.000 0.000 0.264 230 L C 0.189 177.064 176.870 0.008 0.000 1.199 230 L CA 0.274 55.121 54.840 0.012 0.000 0.818 230 L CB 0.629 42.695 42.059 0.012 0.000 1.102 230 L HN 0.810 nan 8.230 nan 0.000 0.473 231 T N -0.937 113.622 114.554 0.009 0.000 2.886 231 T HA 0.197 4.547 4.350 0.000 0.000 0.330 231 T C -0.923 173.777 174.700 0.000 0.000 1.488 231 T CA -0.989 61.114 62.100 0.004 0.000 1.054 231 T CB 1.497 70.369 68.868 0.007 0.000 1.348 231 T HN 0.361 nan 8.240 nan 0.000 0.489 232 Q N 0.534 120.329 119.800 -0.009 0.000 2.432 232 Q HA 0.309 4.649 4.340 0.000 0.000 0.264 232 Q C -0.912 175.079 176.000 -0.014 0.000 1.035 232 Q CA -0.243 55.550 55.803 -0.017 0.000 0.908 232 Q CB 0.719 29.443 28.738 -0.023 0.000 1.280 232 Q HN 0.510 nan 8.270 nan 0.000 0.455 233 L N 1.755 122.967 121.223 -0.018 0.000 2.309 233 L HA 0.225 4.565 4.340 0.000 0.000 0.282 233 L C 0.217 177.061 176.870 -0.043 0.000 1.036 233 L CA 0.024 54.853 54.840 -0.018 0.000 0.806 233 L CB 1.496 43.553 42.059 -0.003 0.000 1.220 233 L HN 0.702 nan 8.230 nan 0.000 0.429 234 T N 0.765 115.272 114.554 -0.077 0.000 2.900 234 T HA 0.051 4.401 4.350 0.000 0.000 0.307 234 T C 1.329 175.980 174.700 -0.082 0.000 1.065 234 T CA -0.302 61.739 62.100 -0.099 0.000 1.105 234 T CB 0.439 69.211 68.868 -0.160 0.000 0.979 234 T HN 0.524 nan 8.240 nan 0.000 0.544 235 I N 1.718 122.246 120.570 -0.070 0.000 2.335 235 I HA -0.174 3.996 4.170 0.000 0.000 0.251 235 I C 2.449 178.543 176.117 -0.038 0.000 1.129 235 I CA 1.404 62.679 61.300 -0.043 0.000 1.402 235 I CB -0.641 37.330 38.000 -0.050 0.000 1.069 235 I HN 0.696 nan 8.210 nan 0.000 0.424 236 Q N 1.021 120.762 119.800 -0.097 0.000 1.993 236 Q HA -0.155 4.186 4.340 0.000 0.000 0.202 236 Q C 2.406 178.372 176.000 -0.057 0.000 0.984 236 Q CA 1.791 57.532 55.803 -0.104 0.000 0.837 236 Q CB -1.449 27.181 28.738 -0.179 0.000 0.902 236 Q HN 0.540 nan 8.270 nan 0.000 0.423 237 A N 1.863 124.580 122.820 -0.171 0.000 1.869 237 A HA -0.230 4.090 4.320 0.000 0.000 0.218 237 A C 2.283 179.890 177.584 0.039 0.000 1.203 237 A CA 1.889 53.853 52.037 -0.122 0.000 0.638 237 A CB -1.072 17.837 19.000 -0.151 0.000 0.831 237 A HN 0.308 nan 8.150 nan 0.000 0.450 238 L N -1.799 119.445 121.223 0.036 0.000 1.963 238 L HA -0.240 4.100 4.340 0.000 0.000 0.220 238 L C 2.350 179.279 176.870 0.098 0.000 1.076 238 L CA 2.807 57.681 54.840 0.057 0.000 0.772 238 L CB -0.927 41.156 42.059 0.039 0.000 0.892 238 L HN 0.546 nan 8.230 nan 0.000 0.435 239 Y N 0.825 121.119 120.300 -0.010 0.000 2.002 239 Y HA -0.451 4.099 4.550 0.000 0.000 0.268 239 Y C 2.775 178.691 175.900 0.027 0.000 1.177 239 Y CA 2.602 60.705 58.100 0.005 0.000 1.111 239 Y CB -0.718 37.738 38.460 -0.008 0.000 0.952 239 Y HN 0.593 nan 8.280 nan 0.000 0.491 240 N N 0.831 119.677 118.700 0.244 0.000 2.037 240 N HA -0.251 4.489 4.740 0.000 0.000 0.196 240 N C 1.975 177.526 175.510 0.068 0.000 1.034 240 N CA 2.082 55.228 53.050 0.160 0.000 0.861 240 N CB -0.799 37.807 38.487 0.199 0.000 1.039 240 N HN 0.519 nan 8.380 nan 0.000 0.427 241 L N 1.246 122.518 121.223 0.082 0.000 2.081 241 L HA -0.022 4.318 4.340 0.000 0.000 0.212 241 L C 1.863 178.747 176.870 0.022 0.000 1.080 241 L CA 2.173 57.050 54.840 0.062 0.000 0.754 241 L CB -1.181 40.918 42.059 0.067 0.000 0.893 241 L HN 0.308 nan 8.230 nan 0.000 0.433 242 A N -0.774 122.029 122.820 -0.028 0.000 2.476 242 A HA 0.459 4.779 4.320 0.000 0.000 0.263 242 A C 1.397 178.915 177.584 -0.110 0.000 1.342 242 A CA 0.283 52.295 52.037 -0.041 0.000 0.926 242 A CB -1.649 17.309 19.000 -0.070 0.000 1.019 242 A HN 0.755 nan 8.150 nan 0.000 0.515 243 G N -0.668 108.071 108.800 -0.101 0.000 2.424 243 G HA2 0.057 4.017 3.960 0.000 0.000 0.294 243 G HA3 0.057 4.017 3.960 0.000 0.000 0.294 243 G C 1.524 176.273 174.900 -0.251 0.000 0.939 243 G CA 0.914 45.943 45.100 -0.118 0.000 1.143 243 G HN 2.043 nan 8.290 nan 0.000 0.507 244 G N -0.171 108.257 108.800 -0.620 0.000 2.343 244 G HA2 -0.427 3.533 3.960 0.000 0.000 0.264 244 G HA3 -0.427 3.533 3.960 0.000 0.000 0.264 244 G C 0.738 175.328 174.900 -0.517 0.000 0.989 244 G CA 1.061 45.585 45.100 -0.961 0.000 0.627 244 G HN 1.658 nan 8.290 nan 0.000 0.549 245 N N 0.425 118.963 118.700 -0.269 0.000 3.034 245 N HA 0.445 5.185 4.740 0.000 0.000 0.265 245 N C 1.393 176.880 175.510 -0.039 0.000 1.166 245 N CA 0.037 53.034 53.050 -0.089 0.000 1.081 245 N CB 0.221 38.701 38.487 -0.012 0.000 1.378 245 N HN 0.245 nan 8.380 nan 0.000 0.520 246 M N 1.185 120.741 119.600 -0.074 0.000 2.117 246 M HA -0.094 4.386 4.480 0.000 0.000 0.262 246 M C 1.195 177.506 176.300 0.017 0.000 1.065 246 M CA 1.577 56.867 55.300 -0.016 0.000 1.114 246 M CB -0.168 32.463 32.600 0.052 0.000 1.361 246 M HN 0.356 nan 8.290 nan 0.000 0.408 247 D N -1.323 119.103 120.400 0.043 0.000 2.133 247 D HA -0.240 4.400 4.640 0.000 0.000 0.195 247 D C 1.799 178.136 176.300 0.062 0.000 0.997 247 D CA 1.553 55.583 54.000 0.049 0.000 0.840 247 D CB -0.343 40.493 40.800 0.059 0.000 0.947 247 D HN 0.476 nan 8.370 nan 0.000 0.452 248 Y N 1.613 121.898 120.300 -0.026 0.000 2.089 248 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 248 Y C 2.264 178.151 175.900 -0.022 0.000 1.139 248 Y CA 1.041 59.126 58.100 -0.025 0.000 1.123 248 Y CB -0.881 37.558 38.460 -0.035 0.000 0.980 248 Y HN -0.091 nan 8.280 nan 0.000 0.493 249 L N 0.363 121.410 121.223 -0.294 0.000 1.978 249 L HA -0.280 4.060 4.340 0.000 0.000 0.218 249 L C 2.379 179.097 176.870 -0.253 0.000 1.075 249 L CA 2.153 56.792 54.840 -0.333 0.000 0.767 249 L CB -1.194 40.786 42.059 -0.132 0.000 0.890 249 L HN 0.411 nan 8.230 nan 0.000 0.434 250 L N -1.466 119.674 121.223 -0.139 0.000 2.013 250 L HA -0.293 4.047 4.340 0.000 0.000 0.212 250 L C 2.526 179.332 176.870 -0.107 0.000 1.073 250 L CA 2.058 56.842 54.840 -0.094 0.000 0.753 250 L CB -1.251 40.782 42.059 -0.043 0.000 0.890 250 L HN 0.350 nan 8.230 nan 0.000 0.432 251 T N -0.541 113.943 114.554 -0.117 0.000 2.737 251 T HA -0.187 4.164 4.350 0.000 0.000 0.269 251 T C 1.950 176.570 174.700 -0.133 0.000 1.040 251 T CA 1.347 63.390 62.100 -0.095 0.000 1.142 251 T CB -0.010 68.820 68.868 -0.063 0.000 0.861 251 T HN 0.197 nan 8.240 nan 0.000 0.456 252 K N 0.690 120.940 120.400 -0.250 0.000 2.103 252 K HA 0.116 4.436 4.320 0.000 0.000 0.204 252 K C 2.265 178.784 176.600 -0.135 0.000 1.052 252 K CA 0.740 56.890 56.287 -0.229 0.000 0.945 252 K CB -0.437 31.832 32.500 -0.385 0.000 0.722 252 K HN 0.400 nan 8.250 nan 0.000 0.443 253 L N -0.664 120.481 121.223 -0.130 0.000 2.156 253 L HA -0.082 4.258 4.340 0.000 0.000 0.208 253 L C 1.748 178.589 176.870 -0.050 0.000 1.095 253 L CA 1.355 56.144 54.840 -0.085 0.000 0.770 253 L CB -0.300 41.704 42.059 -0.091 0.000 0.914 253 L HN 0.479 nan 8.230 nan 0.000 0.439 254 G N -0.679 108.096 108.800 -0.042 0.000 2.391 254 G HA2 -0.230 3.730 3.960 0.000 0.000 0.204 254 G HA3 -0.230 3.730 3.960 0.000 0.000 0.204 254 G C 0.362 175.269 174.900 0.011 0.000 1.012 254 G CA -0.017 45.078 45.100 -0.008 0.000 0.651 254 G HN 0.139 nan 8.290 nan 0.000 0.494 255 V N 0.485 120.404 119.914 0.009 0.000 3.083 255 V HA 0.888 5.008 4.120 0.000 0.000 0.306 255 V C 1.088 177.193 176.094 0.019 0.000 1.077 255 V CA 0.154 62.474 62.300 0.035 0.000 1.073 255 V CB 1.167 33.018 31.823 0.046 0.000 1.081 255 V HN 1.225 nan 8.190 nan 0.000 0.474 256 G N 0.427 109.245 108.800 0.030 0.000 2.705 256 G HA2 0.355 4.315 3.960 0.000 0.000 0.299 256 G HA3 0.355 4.315 3.960 0.000 0.000 0.299 256 G C 0.159 175.073 174.900 0.024 0.000 1.315 256 G CA -0.483 44.630 45.100 0.022 0.000 1.045 256 G HN 0.748 nan 8.290 nan 0.000 0.517 257 N N 0.621 119.334 118.700 0.022 0.000 2.061 257 N HA -0.172 4.568 4.740 0.000 0.000 0.193 257 N C 1.721 177.247 175.510 0.026 0.000 1.030 257 N CA 1.600 54.664 53.050 0.024 0.000 0.856 257 N CB -0.134 38.367 38.487 0.023 0.000 1.023 257 N HN 0.597 nan 8.380 nan 0.000 0.424 258 N N 0.770 119.485 118.700 0.026 0.000 2.654 258 N HA -0.117 4.623 4.740 0.000 0.000 0.204 258 N C 0.032 175.563 175.510 0.036 0.000 1.446 258 N CA 0.635 53.700 53.050 0.025 0.000 0.895 258 N CB -0.069 38.430 38.487 0.020 0.000 1.132 258 N HN 0.444 nan 8.380 nan 0.000 0.462 259 Q N -1.209 118.619 119.800 0.047 0.000 1.932 259 Q HA 0.139 4.479 4.340 0.000 0.000 0.191 259 Q C 0.633 176.677 176.000 0.073 0.000 0.777 259 Q CA -0.238 55.614 55.803 0.081 0.000 0.953 259 Q CB 0.207 29.013 28.738 0.113 0.000 1.231 259 Q HN 0.223 nan 8.270 nan 0.000 0.418 260 L N 0.719 121.967 121.223 0.041 0.000 1.973 260 L HA -0.104 4.236 4.340 0.000 0.000 0.208 260 L C 2.205 179.088 176.870 0.022 0.000 1.073 260 L CA 2.820 57.674 54.840 0.024 0.000 0.746 260 L CB -0.836 41.235 42.059 0.020 0.000 0.891 260 L HN 0.227 nan 8.230 nan 0.000 0.433 261 S N -1.460 114.253 115.700 0.023 0.000 2.353 261 S HA -0.271 4.200 4.470 0.000 0.000 0.222 261 S C 2.209 176.829 174.600 0.032 0.000 1.035 261 S CA 1.706 59.916 58.200 0.017 0.000 1.025 261 S CB -1.415 61.792 63.200 0.011 0.000 0.902 261 S HN 0.606 nan 8.310 nan 0.000 0.440 262 S N 1.530 117.265 115.700 0.058 0.000 2.369 262 S HA -0.163 4.307 4.470 0.000 0.000 0.225 262 S C 1.842 176.544 174.600 0.170 0.000 1.043 262 S CA 1.597 59.863 58.200 0.110 0.000 1.074 262 S CB -0.872 62.404 63.200 0.126 0.000 0.962 262 S HN 0.472 nan 8.310 nan 0.000 0.433 263 L N 1.894 123.192 121.223 0.125 0.000 1.989 263 L HA -0.088 4.253 4.340 0.000 0.000 0.211 263 L C 2.245 179.072 176.870 -0.073 0.000 1.071 263 L CA 1.836 56.643 54.840 -0.056 0.000 0.749 263 L CB -0.664 41.326 42.059 -0.114 0.000 0.890 263 L HN 0.389 nan 8.230 nan 0.000 0.431 264 I N -0.435 120.115 120.570 -0.034 0.000 2.087 264 I HA -0.359 3.811 4.170 0.000 0.000 0.240 264 I C 2.646 178.745 176.117 -0.030 0.000 1.054 264 I CA 2.047 63.325 61.300 -0.036 0.000 1.311 264 I CB -1.752 36.236 38.000 -0.020 0.000 1.024 264 I HN 0.522 nan 8.210 nan 0.000 0.402 265 S N 0.663 116.360 115.700 -0.007 0.000 2.419 265 S HA -0.174 4.296 4.470 0.000 0.000 0.233 265 S C 2.155 176.756 174.600 0.001 0.000 1.016 265 S CA 1.321 59.519 58.200 -0.003 0.000 0.974 265 S CB -0.834 62.370 63.200 0.006 0.000 0.786 265 S HN 0.576 nan 8.310 nan 0.000 0.492 266 S N 2.106 117.814 115.700 0.015 0.000 2.387 266 S HA 0.040 4.511 4.470 0.000 0.000 0.230 266 S C 1.839 176.412 174.600 -0.045 0.000 1.035 266 S CA 1.697 59.906 58.200 0.015 0.000 1.014 266 S CB -1.490 61.692 63.200 -0.030 0.000 0.836 266 S HN 1.830 nan 8.310 nan 0.000 0.466 267 G N 0.317 109.077 108.800 -0.067 0.000 2.147 267 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 267 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 267 G C 0.475 175.323 174.900 -0.087 0.000 1.005 267 G CA 0.483 45.546 45.100 -0.061 0.000 0.713 267 G HN 0.552 nan 8.290 nan 0.000 0.515 268 L N -0.410 120.720 121.223 -0.155 0.000 2.162 268 L HA 0.303 4.643 4.340 0.000 0.000 0.205 268 L C 1.746 178.545 176.870 -0.117 0.000 1.086 268 L CA 0.590 55.317 54.840 -0.188 0.000 0.778 268 L CB 0.006 41.835 42.059 -0.383 0.000 0.928 268 L HN 0.307 nan 8.230 nan 0.000 0.446 269 I N 1.271 121.775 120.570 -0.110 0.000 2.293 269 I HA 0.016 4.186 4.170 0.000 0.000 0.299 269 I C 0.540 176.635 176.117 -0.037 0.000 1.153 269 I CA -0.027 61.232 61.300 -0.068 0.000 1.302 269 I CB -0.059 37.900 38.000 -0.068 0.000 1.460 269 I HN 0.188 nan 8.210 nan 0.000 0.552 270 T N 1.973 116.515 114.554 -0.020 0.000 2.940 270 T HA 0.883 5.233 4.350 0.000 0.000 0.288 270 T C -0.140 174.567 174.700 0.012 0.000 1.045 270 T CA -0.740 61.357 62.100 -0.004 0.000 1.018 270 T CB 2.422 71.289 68.868 -0.002 0.000 1.151 270 T HN 0.527 nan 8.240 nan 0.000 0.529 271 G N 0.795 109.609 108.800 0.022 0.000 2.695 271 G HA2 0.672 4.633 3.960 0.000 0.000 0.290 271 G HA3 0.672 4.633 3.960 0.000 0.000 0.290 271 G C -1.763 173.157 174.900 0.034 0.000 1.410 271 G CA -1.027 44.094 45.100 0.035 0.000 0.844 271 G HN 1.177 nan 8.290 nan 0.000 0.478 272 N N -0.149 118.571 118.700 0.034 0.000 2.504 272 N HA 0.386 5.126 4.740 0.000 0.000 0.268 272 N C -3.523 172.000 175.510 0.021 0.000 1.184 272 N CA -1.450 51.615 53.050 0.026 0.000 0.875 272 N CB 2.875 41.373 38.487 0.019 0.000 1.630 272 N HN 0.334 nan 8.380 nan 0.000 0.486 273 P HA 0.238 nan 4.420 nan 0.000 0.276 273 P C 0.562 177.871 177.300 0.015 0.000 1.253 273 P CA -0.355 62.748 63.100 0.006 0.000 0.766 273 P CB 0.517 32.212 31.700 -0.009 0.000 0.845 274 I N 1.386 121.968 120.570 0.020 0.000 4.227 274 I HA 0.387 4.557 4.170 0.000 0.000 0.334 274 I C -0.074 176.063 176.117 0.034 0.000 1.341 274 I CA -0.293 61.022 61.300 0.024 0.000 1.123 274 I CB 0.476 38.487 38.000 0.019 0.000 1.097 274 I HN 0.109 nan 8.210 nan 0.000 0.399 275 L N 0.925 122.176 121.223 0.047 0.000 2.549 275 L HA 0.594 4.934 4.340 0.000 0.000 0.259 275 L C -2.291 174.663 176.870 0.140 0.000 0.934 275 L CA -0.620 54.260 54.840 0.066 0.000 0.865 275 L CB 2.191 44.270 42.059 0.034 0.000 1.352 275 L HN 0.152 nan 8.230 nan 0.000 0.410 276 Y N 3.923 124.212 120.300 -0.018 0.000 2.317 276 Y HA 0.410 4.960 4.550 0.000 0.000 0.329 276 Y C -1.245 174.648 175.900 -0.011 0.000 1.101 276 Y CA -1.263 56.826 58.100 -0.018 0.000 1.228 276 Y CB 0.927 39.376 38.460 -0.018 0.000 1.123 276 Y HN 0.792 nan 8.280 nan 0.000 0.457 277 D N 3.780 123.977 120.400 -0.338 0.000 2.435 277 D HA 0.048 4.688 4.640 0.000 0.000 0.230 277 D C 1.181 177.069 176.300 -0.687 0.000 1.215 277 D CA 0.844 54.609 54.000 -0.392 0.000 0.947 277 D CB 0.938 41.639 40.800 -0.164 0.000 1.048 277 D HN 0.685 nan 8.370 nan 0.000 0.512 278 S N 2.988 118.119 115.700 -0.948 0.000 2.387 278 S HA -0.314 4.156 4.470 0.000 0.000 0.230 278 S C 1.700 176.146 174.600 -0.256 0.000 1.035 278 S CA 1.501 59.253 58.200 -0.747 0.000 1.014 278 S CB -0.192 62.764 63.200 -0.407 0.000 0.836 278 S HN 0.624 nan 8.310 nan 0.000 0.466 279 Q N 0.947 120.633 119.800 -0.190 0.000 2.020 279 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 279 Q C 1.750 177.719 176.000 -0.052 0.000 0.974 279 Q CA 1.845 57.596 55.803 -0.086 0.000 0.829 279 Q CB -0.507 28.188 28.738 -0.071 0.000 0.894 279 Q HN 0.615 nan 8.270 nan 0.000 0.433 280 T N 0.517 115.032 114.554 -0.065 0.000 3.088 280 T HA 0.003 4.353 4.350 0.000 0.000 0.259 280 T C -0.309 174.396 174.700 0.010 0.000 1.122 280 T CA 0.311 62.396 62.100 -0.025 0.000 1.095 280 T CB 0.182 69.033 68.868 -0.029 0.000 0.930 280 T HN 0.310 nan 8.240 nan 0.000 0.508 281 Q N 0.107 119.909 119.800 0.003 0.000 2.456 281 Q HA -0.124 4.216 4.340 0.000 0.000 0.325 281 Q C -0.995 175.083 176.000 0.130 0.000 1.453 281 Q CA 0.211 56.085 55.803 0.119 0.000 0.848 281 Q CB -1.827 27.009 28.738 0.163 0.000 1.123 281 Q HN 0.438 nan 8.270 nan 0.000 0.374 282 L N 0.905 122.186 121.223 0.096 0.000 2.365 282 L HA 0.729 5.069 4.340 0.000 0.000 0.273 282 L C -1.256 175.704 176.870 0.151 0.000 1.000 282 L CA -0.855 54.035 54.840 0.084 0.000 0.819 282 L CB 1.700 43.772 42.059 0.022 0.000 1.284 282 L HN 0.313 nan 8.230 nan 0.000 0.418 283 L N 3.815 125.085 121.223 0.079 0.000 2.356 283 L HA 0.822 5.162 4.340 0.000 0.000 0.277 283 L C -0.146 176.705 176.870 -0.030 0.000 0.996 283 L CA -0.075 54.791 54.840 0.044 0.000 0.822 283 L CB 1.740 43.764 42.059 -0.059 0.000 1.256 283 L HN 0.654 nan 8.230 nan 0.000 0.413 284 G N 6.203 115.003 108.800 -0.000 0.000 2.468 284 G HA2 0.561 4.522 3.960 0.000 0.000 0.320 284 G HA3 0.561 4.522 3.960 0.000 0.000 0.320 284 G C -0.652 174.238 174.900 -0.017 0.000 1.137 284 G CA -0.289 44.803 45.100 -0.013 0.000 0.984 284 G HN 0.551 nan 8.290 nan 0.000 0.462 285 I N 0.903 121.453 120.570 -0.033 0.000 2.498 285 I HA 0.322 4.492 4.170 0.000 0.000 0.301 285 I C 0.232 176.361 176.117 0.020 0.000 0.984 285 I CA -0.588 60.710 61.300 -0.003 0.000 1.204 285 I CB 2.259 40.264 38.000 0.009 0.000 1.362 285 I HN 0.350 nan 8.210 nan 0.000 0.471 286 Q N 5.856 125.673 119.800 0.028 0.000 2.454 286 Q HA 0.380 4.720 4.340 0.000 0.000 0.255 286 Q C -1.291 174.729 176.000 0.033 0.000 1.034 286 Q CA -0.546 55.274 55.803 0.028 0.000 0.736 286 Q CB 1.334 30.085 28.738 0.022 0.000 1.210 286 Q HN 0.505 nan 8.270 nan 0.000 0.500 287 V N 2.287 122.225 119.914 0.040 0.000 3.376 287 V HA 0.234 4.354 4.120 0.000 0.000 0.303 287 V C 0.291 176.399 176.094 0.023 0.000 1.100 287 V CA 0.211 62.533 62.300 0.036 0.000 1.126 287 V CB 1.584 33.432 31.823 0.042 0.000 1.085 287 V HN 0.782 nan 8.190 nan 0.000 0.480 288 T N 3.354 117.917 114.554 0.015 0.000 3.187 288 T HA 0.481 4.831 4.350 0.000 0.000 0.328 288 T C -0.778 173.921 174.700 -0.002 0.000 0.951 288 T CA -0.319 61.787 62.100 0.010 0.000 1.049 288 T CB 0.523 69.400 68.868 0.015 0.000 1.015 288 T HN 0.284 nan 8.240 nan 0.000 0.461 289 L N 5.354 126.573 121.223 -0.007 0.000 2.375 289 L HA 0.685 5.026 4.340 0.000 0.000 0.268 289 L C -1.931 174.930 176.870 -0.016 0.000 1.058 289 L CA -1.898 52.927 54.840 -0.026 0.000 0.803 289 L CB 0.670 42.708 42.059 -0.036 0.000 1.212 289 L HN 0.312 nan 8.230 nan 0.000 0.451 290 P HA 0.226 nan 4.420 nan 0.000 0.285 290 P C -1.319 175.984 177.300 0.005 0.000 1.285 290 P CA -0.731 62.377 63.100 0.014 0.000 0.854 290 P CB 1.867 33.537 31.700 -0.049 0.000 1.180 291 S N 0.604 116.338 115.700 0.056 0.000 2.406 291 S HA 0.254 4.724 4.470 0.000 0.000 0.224 291 S C -0.516 174.128 174.600 0.073 0.000 1.426 291 S CA -0.695 57.525 58.200 0.033 0.000 1.179 291 S CB -0.694 62.519 63.200 0.022 0.000 1.042 291 S HN 0.331 nan 8.310 nan 0.000 0.479 292 V N 4.831 124.781 119.914 0.059 0.000 2.555 292 V HA 0.742 4.862 4.120 0.000 0.000 0.286 292 V C 0.573 176.729 176.094 0.103 0.000 1.044 292 V CA 0.451 62.824 62.300 0.122 0.000 1.026 292 V CB 0.826 32.704 31.823 0.091 0.000 0.981 292 V HN 0.858 nan 8.190 nan 0.000 0.480 293 G N 6.114 114.986 108.800 0.120 0.000 2.938 293 G HA2 0.206 4.166 3.960 0.000 0.000 0.308 293 G HA3 0.206 4.166 3.960 0.000 0.000 0.308 293 G C -0.202 174.749 174.900 0.085 0.000 1.422 293 G CA -0.620 44.526 45.100 0.077 0.000 1.071 293 G HN 0.864 nan 8.290 nan 0.000 0.530 294 N N 3.877 122.627 118.700 0.082 0.000 2.440 294 N HA 0.048 4.788 4.740 0.000 0.000 0.265 294 N C 0.587 176.121 175.510 0.040 0.000 1.239 294 N CA -0.137 52.954 53.050 0.069 0.000 0.909 294 N CB 0.746 39.269 38.487 0.060 0.000 1.066 294 N HN 0.256 nan 8.380 nan 0.000 0.474 295 L N 2.405 123.647 121.223 0.031 0.000 2.416 295 L HA 0.144 4.484 4.340 0.000 0.000 0.212 295 L C 0.806 177.682 176.870 0.010 0.000 1.200 295 L CA -0.131 54.717 54.840 0.014 0.000 0.841 295 L CB 0.005 42.068 42.059 0.006 0.000 1.299 295 L HN 0.623 nan 8.230 nan 0.000 0.538 296 N N 0.022 118.724 118.700 0.004 0.000 2.235 296 N HA 0.195 4.936 4.740 0.000 0.000 0.293 296 N C -0.606 174.905 175.510 0.000 0.000 1.083 296 N CA -0.437 52.615 53.050 0.004 0.000 0.801 296 N CB 1.619 40.109 38.487 0.005 0.000 1.559 296 N HN 0.527 nan 8.380 nan 0.000 0.472 297 N N -0.035 118.666 118.700 0.002 0.000 2.713 297 N HA -0.239 4.501 4.740 0.000 0.000 0.251 297 N C -0.381 175.129 175.510 -0.001 0.000 1.117 297 N CA 0.827 53.878 53.050 0.002 0.000 0.770 297 N CB -0.817 37.671 38.487 0.002 0.000 1.137 297 N HN 0.601 nan 8.380 nan 0.000 0.566 298 M N 0.670 120.268 119.600 -0.004 0.000 2.294 298 M HA 0.308 4.788 4.480 0.000 0.000 0.335 298 M C -0.830 175.467 176.300 -0.004 0.000 1.079 298 M CA -0.278 55.017 55.300 -0.008 0.000 0.982 298 M CB 1.258 33.849 32.600 -0.014 0.000 1.651 298 M HN -0.042 nan 8.290 nan 0.000 0.437 299 R N 3.057 123.556 120.500 -0.002 0.000 2.574 299 R HA 0.641 4.981 4.340 0.000 0.000 0.288 299 R C -1.168 175.137 176.300 0.009 0.000 1.004 299 R CA -0.762 55.343 56.100 0.007 0.000 0.895 299 R CB 2.140 32.449 30.300 0.015 0.000 1.191 299 R HN 0.813 nan 8.270 nan 0.000 0.444 300 A N 1.755 124.589 122.820 0.024 0.000 2.327 300 A HA 0.547 4.868 4.320 0.000 0.000 0.283 300 A C -0.321 177.300 177.584 0.062 0.000 1.127 300 A CA -0.071 51.972 52.037 0.010 0.000 0.810 300 A CB 0.855 19.869 19.000 0.024 0.000 1.066 300 A HN 0.571 nan 8.150 nan 0.000 0.492 301 T N 2.346 116.902 114.554 0.004 0.000 2.840 301 T HA 0.468 4.818 4.350 0.000 0.000 0.287 301 T C -1.244 173.466 174.700 0.016 0.000 0.991 301 T CA 0.019 62.165 62.100 0.076 0.000 0.964 301 T CB 0.331 69.226 68.868 0.045 0.000 0.954 301 T HN 0.389 nan 8.240 nan 0.000 0.438 302 Y N 2.816 123.117 120.300 0.002 0.000 2.316 302 Y HA 0.527 5.077 4.550 0.000 0.000 0.331 302 Y C 0.314 176.216 175.900 0.004 0.000 1.083 302 Y CA -0.955 57.147 58.100 0.003 0.000 1.206 302 Y CB 0.535 38.995 38.460 0.001 0.000 1.195 302 Y HN 0.384 nan 8.280 nan 0.000 0.497 303 L N 3.326 124.597 121.223 0.081 0.000 2.362 303 L HA 0.612 4.952 4.340 0.000 0.000 0.271 303 L C -0.572 176.326 176.870 0.048 0.000 1.002 303 L CA -0.882 53.989 54.840 0.052 0.000 0.818 303 L CB 2.280 44.345 42.059 0.011 0.000 1.298 303 L HN 0.508 nan 8.230 nan 0.000 0.420 304 E N 0.810 121.034 120.200 0.040 0.000 2.367 304 E HA 0.639 4.989 4.350 0.000 0.000 0.273 304 E C -1.315 175.293 176.600 0.013 0.000 0.903 304 E CA -0.454 55.963 56.400 0.028 0.000 0.764 304 E CB 2.422 32.145 29.700 0.038 0.000 1.252 304 E HN 0.565 nan 8.360 nan 0.000 0.446 305 T N 0.744 115.300 114.554 0.002 0.000 2.928 305 T HA 0.532 4.882 4.350 0.000 0.000 0.296 305 T C -0.756 173.946 174.700 0.004 0.000 1.000 305 T CA -0.972 61.127 62.100 -0.003 0.000 0.989 305 T CB 0.486 69.337 68.868 -0.029 0.000 1.005 305 T HN 0.199 nan 8.240 nan 0.000 0.442 306 L N 2.133 123.368 121.223 0.020 0.000 2.421 306 L HA 0.461 4.801 4.340 0.000 0.000 0.263 306 L C 0.815 177.710 176.870 0.041 0.000 1.122 306 L CA -0.339 54.514 54.840 0.022 0.000 0.804 306 L CB 1.467 43.547 42.059 0.035 0.000 1.150 306 L HN 0.834 nan 8.230 nan 0.000 0.457 307 S N 1.337 117.055 115.700 0.030 0.000 2.700 307 S HA 0.169 4.639 4.470 0.000 0.000 0.321 307 S C 0.149 174.794 174.600 0.075 0.000 1.161 307 S CA -0.192 58.040 58.200 0.053 0.000 1.078 307 S CB 0.273 63.481 63.200 0.013 0.000 1.302 307 S HN 0.369 nan 8.310 nan 0.000 0.540 308 V N 3.552 123.543 119.914 0.129 0.000 3.036 308 V HA 0.336 4.456 4.120 0.000 0.000 0.308 308 V C 1.002 177.156 176.094 0.100 0.000 1.070 308 V CA 0.215 62.585 62.300 0.117 0.000 1.056 308 V CB 1.950 33.871 31.823 0.164 0.000 1.084 308 V HN 0.830 nan 8.190 nan 0.000 0.471 309 S N 1.273 117.011 115.700 0.064 0.000 2.339 309 S HA 0.085 4.555 4.470 0.000 0.000 0.189 309 S C 1.329 175.928 174.600 -0.002 0.000 0.966 309 S CA 1.001 59.237 58.200 0.060 0.000 0.925 309 S CB -0.099 63.141 63.200 0.067 0.000 0.890 309 S HN 1.082 nan 8.310 nan 0.000 0.539 310 T N 1.330 115.883 114.554 -0.003 0.000 13.041 310 T HA -0.341 4.009 4.350 0.000 0.000 0.419 310 T C 1.763 176.410 174.700 -0.089 0.000 1.441 310 T CA 3.322 65.391 62.100 -0.053 0.000 2.366 310 T CB -2.191 66.596 68.868 -0.135 0.000 2.819 310 T HN 0.718 nan 8.240 nan 0.000 0.675 311 T N 2.221 116.663 114.554 -0.188 0.000 2.746 311 T HA 0.036 4.387 4.350 0.000 0.000 0.267 311 T C 0.628 175.293 174.700 -0.058 0.000 1.039 311 T CA 2.003 64.010 62.100 -0.155 0.000 1.142 311 T CB -0.371 68.363 68.868 -0.225 0.000 0.866 311 T HN 1.108 nan 8.240 nan 0.000 0.444 312 K N -1.946 118.460 120.400 0.010 0.000 2.991 312 K HA 0.331 4.651 4.320 0.000 0.000 0.309 312 K C 0.370 177.118 176.600 0.246 0.000 1.122 312 K CA -0.573 55.796 56.287 0.137 0.000 0.879 312 K CB 0.029 32.588 32.500 0.098 0.000 1.418 312 K HN -0.071 nan 8.250 nan 0.000 0.369 313 G N 0.781 109.755 108.800 0.289 0.000 3.194 313 G HA2 0.122 4.082 3.960 0.000 0.000 0.208 313 G HA3 0.122 4.082 3.960 0.000 0.000 0.208 313 G C -0.270 174.683 174.900 0.087 0.000 1.240 313 G CA 0.194 45.378 45.100 0.141 0.000 1.044 313 G HN 0.380 nan 8.290 nan 0.000 0.495 314 F N -0.015 119.949 119.950 0.023 0.000 2.706 314 F HA 0.484 5.011 4.527 0.000 0.000 0.313 314 F C 1.458 177.293 175.800 0.058 0.000 1.096 314 F CA -1.120 56.899 58.000 0.031 0.000 1.219 314 F CB 0.273 39.287 39.000 0.023 0.000 1.051 314 F HN 0.163 nan 8.300 nan 0.000 0.568 315 A N 0.025 122.998 122.820 0.255 0.000 2.371 315 A HA 0.598 4.919 4.320 0.000 0.000 0.257 315 A C 0.389 178.147 177.584 0.289 0.000 1.089 315 A CA 0.100 52.301 52.037 0.273 0.000 0.794 315 A CB 0.444 19.543 19.000 0.164 0.000 1.029 315 A HN 0.085 nan 8.150 nan 0.000 0.488 316 S N 0.443 116.345 115.700 0.337 0.000 2.317 316 S HA 0.477 4.947 4.470 0.000 0.000 0.208 316 S C -0.203 174.364 174.600 -0.056 0.000 0.849 316 S CA -0.035 58.245 58.200 0.134 0.000 1.042 316 S CB -0.218 63.026 63.200 0.073 0.000 1.316 316 S HN 1.953 nan 8.310 nan 0.000 0.386 317 A N 3.649 126.236 122.820 -0.388 0.000 2.615 317 A HA 0.346 4.667 4.320 0.000 0.000 0.230 317 A C -0.190 177.223 177.584 -0.285 0.000 1.062 317 A CA 0.384 52.007 52.037 -0.690 0.000 0.758 317 A CB 0.033 18.577 19.000 -0.760 0.000 0.995 317 A HN 0.678 nan 8.150 nan 0.000 0.511 318 L N 2.942 124.024 121.223 -0.234 0.000 2.276 318 L HA 0.563 4.904 4.340 0.000 0.000 0.286 318 L C 0.157 176.972 176.870 -0.092 0.000 1.024 318 L CA -0.035 54.736 54.840 -0.115 0.000 0.826 318 L CB 0.319 42.336 42.059 -0.071 0.000 1.211 318 L HN 0.786 nan 8.230 nan 0.000 0.422 319 V N 2.502 122.374 119.914 -0.070 0.000 3.232 319 V HA 0.810 4.930 4.120 0.000 0.000 0.303 319 V C -2.672 173.401 176.094 -0.035 0.000 1.311 319 V CA -1.739 60.534 62.300 -0.046 0.000 1.061 319 V CB 1.573 33.369 31.823 -0.045 0.000 1.085 319 V HN 0.539 nan 8.190 nan 0.000 0.447 320 P HA 0.493 nan 4.420 nan 0.000 0.277 320 P C 0.270 177.547 177.300 -0.038 0.000 1.271 320 P CA -0.584 62.499 63.100 -0.028 0.000 0.795 320 P CB 0.745 32.434 31.700 -0.018 0.000 1.101 321 K N -0.584 119.789 120.400 -0.045 0.000 2.116 321 K HA 0.092 4.413 4.320 0.000 0.000 0.203 321 K C -0.021 176.496 176.600 -0.138 0.000 1.052 321 K CA 1.101 57.356 56.287 -0.053 0.000 0.952 321 K CB 0.065 32.545 32.500 -0.032 0.000 0.729 321 K HN 0.257 nan 8.250 nan 0.000 0.446 322 V N 1.485 121.278 119.914 -0.202 0.000 2.668 322 V HA 0.307 4.427 4.120 0.000 0.000 0.304 322 V C -0.547 175.426 176.094 -0.202 0.000 1.071 322 V CA -1.270 60.807 62.300 -0.371 0.000 0.894 322 V CB 1.598 33.029 31.823 -0.654 0.000 1.008 322 V HN -0.017 nan 8.190 nan 0.000 0.425 323 V N 0.467 120.285 119.914 -0.160 0.000 2.656 323 V HA 0.910 5.030 4.120 0.000 0.000 0.307 323 V C -0.324 175.723 176.094 -0.079 0.000 1.051 323 V CA -0.236 62.011 62.300 -0.088 0.000 0.893 323 V CB 1.728 33.522 31.823 -0.048 0.000 0.999 323 V HN 0.918 nan 8.190 nan 0.000 0.426 324 T N 3.510 118.023 114.554 -0.068 0.000 2.952 324 T HA 0.804 5.154 4.350 0.000 0.000 0.286 324 T C -0.765 173.904 174.700 -0.053 0.000 1.024 324 T CA -0.107 61.961 62.100 -0.053 0.000 1.029 324 T CB 1.694 70.531 68.868 -0.053 0.000 1.094 324 T HN 1.337 nan 8.240 nan 0.000 0.515 325 Q N 0.482 120.258 119.800 -0.040 0.000 2.503 325 Q HA 0.600 4.940 4.340 0.000 0.000 0.268 325 Q C -2.251 173.731 176.000 -0.029 0.000 0.982 325 Q CA -1.052 54.724 55.803 -0.044 0.000 0.907 325 Q CB 1.417 30.135 28.738 -0.033 0.000 1.467 325 Q HN 0.394 nan 8.270 nan 0.000 0.394 326 V N 2.352 122.246 119.914 -0.035 0.000 2.398 326 V HA 0.765 4.885 4.120 0.000 0.000 0.282 326 V C 0.850 176.934 176.094 -0.017 0.000 1.014 326 V CA 0.342 62.629 62.300 -0.022 0.000 0.838 326 V CB 0.078 31.886 31.823 -0.026 0.000 1.018 326 V HN 1.241 nan 8.190 nan 0.000 0.432 327 G N 4.863 113.662 108.800 -0.002 0.000 2.527 327 G HA2 -0.291 3.669 3.960 0.000 0.000 0.262 327 G HA3 -0.291 3.669 3.960 0.000 0.000 0.262 327 G C 1.156 176.068 174.900 0.020 0.000 1.153 327 G CA 0.917 46.023 45.100 0.009 0.000 0.954 327 G HN 1.485 nan 8.290 nan 0.000 0.552 328 S N -0.050 115.665 115.700 0.026 0.000 2.470 328 S HA 0.349 4.819 4.470 0.000 0.000 0.225 328 S C 1.360 175.934 174.600 -0.044 0.000 1.006 328 S CA 1.249 59.488 58.200 0.066 0.000 0.934 328 S CB -0.325 62.938 63.200 0.105 0.000 0.778 328 S HN 1.652 nan 8.310 nan 0.000 0.517 329 V N 2.133 121.990 119.914 -0.093 0.000 2.872 329 V HA 0.311 4.431 4.120 0.000 0.000 0.307 329 V C 0.207 176.168 176.094 -0.221 0.000 1.072 329 V CA 0.163 62.350 62.300 -0.188 0.000 1.148 329 V CB -0.166 31.587 31.823 -0.117 0.000 0.954 329 V HN 0.498 nan 8.190 nan 0.000 0.490 330 I N 3.201 123.578 120.570 -0.322 0.000 2.628 330 I HA 0.301 4.471 4.170 0.000 0.000 0.271 330 I C -0.259 175.743 176.117 -0.192 0.000 1.237 330 I CA -0.111 61.050 61.300 -0.232 0.000 1.036 330 I CB 1.039 38.900 38.000 -0.231 0.000 1.285 330 I HN 0.752 nan 8.210 nan 0.000 0.500 331 E N 3.308 123.433 120.200 -0.125 0.000 2.243 331 E HA 0.383 4.733 4.350 0.000 0.000 0.260 331 E C -0.578 175.998 176.600 -0.040 0.000 0.985 331 E CA -0.927 55.426 56.400 -0.077 0.000 0.858 331 E CB 1.987 31.641 29.700 -0.077 0.000 1.210 331 E HN 0.348 nan 8.360 nan 0.000 0.411 332 E N 1.590 121.802 120.200 0.019 0.000 2.290 332 E HA 0.115 4.465 4.350 0.000 0.000 0.277 332 E C -1.066 175.561 176.600 0.044 0.000 1.035 332 E CA -0.207 56.227 56.400 0.057 0.000 0.873 332 E CB 0.596 30.388 29.700 0.153 0.000 1.029 332 E HN 0.316 nan 8.360 nan 0.000 0.419 333 L N 4.906 126.126 121.223 -0.006 0.000 2.275 333 L HA 0.205 4.545 4.340 0.000 0.000 0.288 333 L C -0.385 176.500 176.870 0.025 0.000 1.046 333 L CA -0.540 54.281 54.840 -0.031 0.000 0.805 333 L CB 1.033 43.053 42.059 -0.065 0.000 1.193 333 L HN 0.583 nan 8.230 nan 0.000 0.426 334 D N 3.069 123.501 120.400 0.053 0.000 2.483 334 D HA -0.002 4.639 4.640 0.000 0.000 0.220 334 D C 1.357 177.717 176.300 0.099 0.000 1.173 334 D CA -0.171 53.912 54.000 0.138 0.000 0.964 334 D CB 0.977 41.922 40.800 0.241 0.000 1.046 334 D HN 0.669 nan 8.370 nan 0.000 0.517 335 T N -0.361 114.219 114.554 0.042 0.000 3.077 335 T HA -0.203 4.147 4.350 0.000 0.000 0.269 335 T C 1.875 176.580 174.700 0.009 0.000 1.146 335 T CA 1.025 63.153 62.100 0.047 0.000 1.091 335 T CB -0.401 68.493 68.868 0.044 0.000 0.892 335 T HN 0.267 nan 8.240 nan 0.000 0.533 336 S N 1.100 116.737 115.700 -0.104 0.000 2.423 336 S HA -0.206 4.264 4.470 0.000 0.000 0.238 336 S C 1.037 175.458 174.600 -0.299 0.000 1.028 336 S CA 0.718 58.763 58.200 -0.258 0.000 1.000 336 S CB -1.107 61.831 63.200 -0.437 0.000 0.797 336 S HN 0.722 nan 8.310 nan 0.000 0.487 337 Y N 1.439 121.769 120.300 0.050 0.000 2.676 337 Y HA 0.478 5.028 4.550 0.000 0.000 0.331 337 Y C 0.334 176.290 175.900 0.093 0.000 1.128 337 Y CA -1.186 56.947 58.100 0.055 0.000 1.360 337 Y CB -0.692 37.782 38.460 0.024 0.000 1.176 337 Y HN 0.289 nan 8.280 nan 0.000 0.518 338 c N 0.109 118.819 118.600 0.183 0.000 2.880 338 c HA 0.506 5.077 4.570 0.000 0.000 0.320 338 c C 0.174 174.361 174.090 0.161 0.000 1.176 338 c CA -1.622 54.830 56.329 0.205 0.000 1.390 338 c CB 0.845 43.456 42.510 0.169 0.000 1.846 338 c HN 0.227 nan 8.230 nan 0.000 0.478 339 I N 2.549 123.230 120.570 0.185 0.000 2.519 339 I HA 0.295 4.466 4.170 0.000 0.000 0.287 339 I C 0.403 176.580 176.117 0.101 0.000 1.047 339 I CA 0.555 61.929 61.300 0.124 0.000 1.381 339 I CB 0.870 38.932 38.000 0.103 0.000 1.417 339 I HN 0.825 nan 8.210 nan 0.000 0.540 340 E N 5.376 125.615 120.200 0.064 0.000 2.220 340 E HA 0.387 4.737 4.350 0.000 0.000 0.256 340 E C -1.241 175.355 176.600 -0.007 0.000 0.881 340 E CA -0.659 55.757 56.400 0.026 0.000 0.766 340 E CB 1.394 31.125 29.700 0.051 0.000 1.187 340 E HN 0.472 nan 8.360 nan 0.000 0.419 341 T N 2.552 117.088 114.554 -0.030 0.000 2.862 341 T HA 0.015 4.365 4.350 0.000 0.000 0.276 341 T C 0.706 175.364 174.700 -0.070 0.000 0.974 341 T CA -0.477 61.607 62.100 -0.026 0.000 0.966 341 T CB 1.188 70.061 68.868 0.009 0.000 1.072 341 T HN 0.597 nan 8.240 nan 0.000 0.538 342 D N -0.283 120.082 120.400 -0.059 0.000 2.087 342 D HA -0.095 4.545 4.640 0.000 0.000 0.192 342 D C 1.886 178.137 176.300 -0.083 0.000 0.993 342 D CA 1.386 55.339 54.000 -0.078 0.000 0.828 342 D CB 0.207 40.975 40.800 -0.053 0.000 0.968 342 D HN 0.130 nan 8.370 nan 0.000 0.448 343 L N 0.304 121.489 121.223 -0.063 0.000 2.127 343 L HA 0.105 4.445 4.340 0.000 0.000 0.203 343 L C 0.385 177.198 176.870 -0.095 0.000 1.080 343 L CA 1.207 56.010 54.840 -0.061 0.000 0.768 343 L CB -0.260 41.777 42.059 -0.036 0.000 0.924 343 L HN -0.075 nan 8.230 nan 0.000 0.444 344 D N -2.278 118.027 120.400 -0.160 0.000 2.414 344 D HA 0.533 5.174 4.640 0.000 0.000 0.241 344 D C -1.189 174.889 176.300 -0.370 0.000 1.008 344 D CA -0.379 53.437 54.000 -0.308 0.000 1.001 344 D CB 2.112 42.598 40.800 -0.523 0.000 1.277 344 D HN -0.272 nan 8.370 nan 0.000 0.538 345 L N 2.086 123.067 121.223 -0.403 0.000 2.401 345 L HA 0.325 4.665 4.340 0.000 0.000 0.263 345 L C -1.558 175.153 176.870 -0.264 0.000 1.004 345 L CA -0.507 54.195 54.840 -0.230 0.000 0.881 345 L CB 0.468 42.503 42.059 -0.041 0.000 1.219 345 L HN 0.359 nan 8.230 nan 0.000 0.441 346 Y N 3.172 123.508 120.300 0.060 0.000 2.616 346 Y HA 0.263 4.813 4.550 0.000 0.000 0.350 346 Y C 0.468 176.548 175.900 0.299 0.000 1.119 346 Y CA -0.432 57.730 58.100 0.103 0.000 1.467 346 Y CB -0.004 38.361 38.460 -0.158 0.000 1.287 346 Y HN 0.433 nan 8.280 nan 0.000 0.504 347 c N 0.992 119.834 118.600 0.403 0.000 2.370 347 c HA 0.236 4.806 4.570 0.000 0.000 0.354 347 c C 1.913 176.116 174.090 0.187 0.000 1.218 347 c CA -0.513 56.004 56.329 0.313 0.000 2.154 347 c CB 1.334 43.944 42.510 0.167 0.000 2.391 347 c HN 0.881 nan 8.230 nan 0.000 0.540 348 T N 0.545 115.133 114.554 0.057 0.000 3.035 348 T HA 0.082 4.432 4.350 0.000 0.000 0.259 348 T C 0.847 175.456 174.700 -0.152 0.000 1.078 348 T CA 1.114 63.088 62.100 -0.210 0.000 1.132 348 T CB -0.108 68.672 68.868 -0.146 0.000 0.900 348 T HN 0.727 nan 8.240 nan 0.000 0.480 349 R N -0.196 120.246 120.500 -0.098 0.000 2.781 349 R HA 0.497 4.837 4.340 0.000 0.000 0.268 349 R C -1.676 174.549 176.300 -0.125 0.000 1.047 349 R CA -0.685 55.297 56.100 -0.197 0.000 0.925 349 R CB 1.090 31.119 30.300 -0.452 0.000 1.246 349 R HN 0.234 nan 8.270 nan 0.000 0.456 350 I N 2.616 123.089 120.570 -0.162 0.000 2.871 350 I HA 0.165 4.336 4.170 0.000 0.000 0.284 350 I C -0.391 175.632 176.117 -0.156 0.000 1.390 350 I CA -0.457 60.781 61.300 -0.103 0.000 0.958 350 I CB 1.656 39.610 38.000 -0.077 0.000 1.618 350 I HN 0.137 nan 8.210 nan 0.000 0.595 351 V N 3.361 123.173 119.914 -0.171 0.000 2.614 351 V HA 0.399 4.520 4.120 0.000 0.000 0.291 351 V C 0.776 176.655 176.094 -0.360 0.000 1.049 351 V CA 0.285 62.436 62.300 -0.249 0.000 1.038 351 V CB 1.413 33.158 31.823 -0.130 0.000 0.980 351 V HN 0.796 nan 8.190 nan 0.000 0.481 352 T N 1.793 115.999 114.554 -0.579 0.000 2.778 352 T HA 0.815 5.165 4.350 0.000 0.000 0.293 352 T C -1.206 172.890 174.700 -1.007 0.000 1.144 352 T CA -0.671 61.042 62.100 -0.643 0.000 1.010 352 T CB 1.880 70.586 68.868 -0.271 0.000 1.325 352 T HN 0.176 nan 8.240 nan 0.000 0.515 353 F N 0.583 120.521 119.950 -0.020 0.000 2.601 353 F HA 0.678 5.205 4.527 0.000 0.000 0.309 353 F C -2.530 173.249 175.800 -0.035 0.000 1.089 353 F CA -2.184 55.803 58.000 -0.022 0.000 0.940 353 F CB 2.056 41.047 39.000 -0.015 0.000 1.273 353 F HN 0.446 nan 8.300 nan 0.000 0.450 354 P HA 0.417 nan 4.420 nan 0.000 0.276 354 P C -1.184 176.156 177.300 0.067 0.000 1.244 354 P CA -0.401 62.735 63.100 0.060 0.000 0.801 354 P CB 1.468 33.192 31.700 0.041 0.000 1.006 355 M N -0.892 118.728 119.600 0.033 0.000 2.716 355 M HA 0.482 4.962 4.480 0.000 0.000 0.307 355 M C 0.321 176.649 176.300 0.046 0.000 1.223 355 M CA -1.110 54.213 55.300 0.038 0.000 0.871 355 M CB 1.551 34.172 32.600 0.034 0.000 1.739 355 M HN 0.207 nan 8.290 nan 0.000 0.475 356 S N 1.557 117.282 115.700 0.042 0.000 2.550 356 S HA 0.086 4.556 4.470 0.000 0.000 0.285 356 S C -1.448 173.200 174.600 0.079 0.000 1.326 356 S CA -0.583 57.645 58.200 0.047 0.000 1.037 356 S CB 0.221 63.441 63.200 0.033 0.000 0.838 356 S HN 0.709 nan 8.310 nan 0.000 0.519 357 P HA 0.011 nan 4.420 nan 0.000 0.218 357 P C 1.546 178.898 177.300 0.087 0.000 1.149 357 P CA 1.555 64.720 63.100 0.108 0.000 0.817 357 P CB -0.535 31.208 31.700 0.072 0.000 0.785 358 G N 1.201 110.034 108.800 0.055 0.000 2.453 358 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 358 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 358 G C 1.604 176.532 174.900 0.046 0.000 1.201 358 G CA 0.632 45.753 45.100 0.036 0.000 0.784 358 G HN 0.093 nan 8.290 nan 0.000 0.545 359 I N 0.287 120.892 120.570 0.059 0.000 2.091 359 I HA -0.259 3.912 4.170 0.000 0.000 0.240 359 I C 2.461 178.655 176.117 0.128 0.000 1.046 359 I CA 1.564 62.903 61.300 0.065 0.000 1.306 359 I CB -1.401 36.633 38.000 0.057 0.000 1.018 359 I HN 0.249 nan 8.210 nan 0.000 0.404 360 Y N 1.843 122.143 120.300 0.000 0.000 2.053 360 Y HA -0.309 4.241 4.550 0.000 0.000 0.277 360 Y C 3.083 178.985 175.900 0.004 0.000 1.159 360 Y CA 1.683 59.784 58.100 0.002 0.000 1.125 360 Y CB -1.115 37.348 38.460 0.005 0.000 0.969 360 Y HN 0.151 nan 8.280 nan 0.000 0.492 361 S N -0.739 114.896 115.700 -0.109 0.000 2.381 361 S HA -0.315 4.155 4.470 0.000 0.000 0.230 361 S C 2.466 176.998 174.600 -0.114 0.000 1.052 361 S CA 1.862 59.928 58.200 -0.225 0.000 1.068 361 S CB -1.346 61.785 63.200 -0.115 0.000 0.918 361 S HN 0.739 nan 8.310 nan 0.000 0.448 362 c N 1.170 119.756 118.600 -0.024 0.000 2.548 362 c HA 0.073 4.643 4.570 0.000 0.000 0.284 362 c C 2.514 176.614 174.090 0.016 0.000 1.252 362 c CA 1.084 57.413 56.329 0.000 0.000 1.725 362 c CB -1.690 40.825 42.510 0.009 0.000 2.098 362 c HN 0.714 nan 8.230 nan 0.000 0.471 363 L N 1.651 122.903 121.223 0.048 0.000 2.211 363 L HA -0.126 4.214 4.340 0.000 0.000 0.216 363 L C 1.287 178.203 176.870 0.078 0.000 1.092 363 L CA 1.686 56.566 54.840 0.068 0.000 0.767 363 L CB -0.774 41.342 42.059 0.096 0.000 0.894 363 L HN 0.608 nan 8.230 nan 0.000 0.437 364 S N -0.652 115.086 115.700 0.063 0.000 2.665 364 S HA 0.564 5.034 4.470 0.000 0.000 0.230 364 S C 0.954 175.535 174.600 -0.032 0.000 1.326 364 S CA -0.235 57.984 58.200 0.032 0.000 1.055 364 S CB 1.000 64.205 63.200 0.009 0.000 1.178 364 S HN 0.516 nan 8.310 nan 0.000 0.489 365 G N 3.308 112.107 108.800 -0.002 0.000 4.236 365 G HA2 -0.402 3.558 3.960 0.000 0.000 0.222 365 G HA3 -0.402 3.558 3.960 0.000 0.000 0.222 365 G C 0.390 175.283 174.900 -0.010 0.000 1.354 365 G CA 0.297 45.392 45.100 -0.008 0.000 0.966 365 G HN 0.872 nan 8.290 nan 0.000 0.624 366 N N 1.341 120.023 118.700 -0.031 0.000 2.344 366 N HA 0.261 5.001 4.740 0.000 0.000 0.236 366 N C 1.007 176.522 175.510 0.009 0.000 1.279 366 N CA 1.566 54.606 53.050 -0.018 0.000 0.882 366 N CB 0.820 39.284 38.487 -0.038 0.000 1.110 366 N HN 0.398 nan 8.380 nan 0.000 0.436 367 T N 0.426 114.997 114.554 0.028 0.000 3.125 367 T HA -0.014 4.336 4.350 0.000 0.000 0.252 367 T C 1.772 176.524 174.700 0.087 0.000 0.981 367 T CA 0.439 62.575 62.100 0.061 0.000 1.069 367 T CB -0.449 68.460 68.868 0.069 0.000 1.091 367 T HN 0.605 nan 8.240 nan 0.000 0.460 368 S N 1.874 117.612 115.700 0.063 0.000 2.365 368 S HA -0.186 4.284 4.470 0.000 0.000 0.225 368 S C 2.413 177.058 174.600 0.075 0.000 1.039 368 S CA 1.796 60.036 58.200 0.067 0.000 1.033 368 S CB -0.643 62.578 63.200 0.034 0.000 0.887 368 S HN 0.508 nan 8.310 nan 0.000 0.447 369 A N 0.699 123.545 122.820 0.043 0.000 1.971 369 A HA -0.146 4.174 4.320 0.000 0.000 0.222 369 A C 1.643 179.258 177.584 0.051 0.000 1.182 369 A CA 1.375 53.431 52.037 0.032 0.000 0.649 369 A CB -1.823 17.180 19.000 0.004 0.000 0.818 369 A HN 0.665 nan 8.150 nan 0.000 0.458 370 c N -0.009 118.630 118.600 0.064 0.000 2.608 370 c HA 0.242 4.812 4.570 0.000 0.000 0.407 370 c C 0.647 174.792 174.090 0.091 0.000 1.322 370 c CA 0.434 56.782 56.329 0.032 0.000 1.778 370 c CB -0.921 41.587 42.510 -0.002 0.000 2.654 370 c HN 0.601 nan 8.230 nan 0.000 0.622 371 M N 4.810 124.405 119.600 -0.008 0.000 2.022 371 M HA 0.314 4.794 4.480 0.000 0.000 0.298 371 M C -0.891 175.419 176.300 0.016 0.000 0.909 371 M CA -0.231 55.118 55.300 0.081 0.000 0.914 371 M CB 0.726 33.353 32.600 0.045 0.000 1.486 371 M HN 0.603 nan 8.290 nan 0.000 0.415 372 Y N 1.078 121.391 120.300 0.022 0.000 2.188 372 Y HA 0.589 5.139 4.550 0.000 0.000 0.360 372 Y C 1.166 177.084 175.900 0.030 0.000 1.324 372 Y CA -0.172 57.946 58.100 0.029 0.000 1.726 372 Y CB 0.526 39.008 38.460 0.037 0.000 1.536 372 Y HN 0.760 nan 8.280 nan 0.000 0.628 373 S N -0.974 114.850 115.700 0.207 0.000 2.636 373 S HA 0.483 4.953 4.470 0.000 0.000 0.266 373 S C -2.061 172.624 174.600 0.141 0.000 1.116 373 S CA -1.190 57.090 58.200 0.133 0.000 0.893 373 S CB 0.949 64.194 63.200 0.075 0.000 1.171 373 S HN 0.637 nan 8.310 nan 0.000 0.482 374 K N 0.675 121.145 120.400 0.118 0.000 2.950 374 K HA 0.431 4.751 4.320 0.000 0.000 0.199 374 K C -0.257 176.389 176.600 0.078 0.000 1.144 374 K CA -0.645 55.716 56.287 0.123 0.000 0.983 374 K CB 0.489 33.118 32.500 0.215 0.000 1.187 374 K HN 0.506 nan 8.250 nan 0.000 0.595 375 T N -0.943 113.639 114.554 0.047 0.000 3.054 375 T HA -0.023 4.328 4.350 0.000 0.000 0.259 375 T C 0.471 175.179 174.700 0.013 0.000 1.092 375 T CA 0.317 62.433 62.100 0.026 0.000 1.121 375 T CB -0.010 68.866 68.868 0.012 0.000 0.912 375 T HN 0.370 nan 8.240 nan 0.000 0.489 376 E N 1.445 121.651 120.200 0.009 0.000 2.481 376 E HA 0.393 4.743 4.350 0.000 0.000 0.263 376 E C 0.653 177.239 176.600 -0.023 0.000 0.992 376 E CA 0.300 56.692 56.400 -0.013 0.000 0.938 376 E CB 0.241 29.929 29.700 -0.021 0.000 0.933 376 E HN 0.411 nan 8.360 nan 0.000 0.453 377 G N 1.041 109.822 108.800 -0.032 0.000 2.522 377 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 377 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 377 G C 0.722 175.591 174.900 -0.053 0.000 1.210 377 G CA -0.122 44.957 45.100 -0.035 0.000 0.960 377 G HN 0.603 nan 8.290 nan 0.000 0.497 378 A N -0.242 122.547 122.820 -0.050 0.000 1.859 378 A HA -0.073 4.248 4.320 0.000 0.000 0.217 378 A C 2.300 179.850 177.584 -0.056 0.000 1.198 378 A CA 1.397 53.399 52.037 -0.059 0.000 0.629 378 A CB -0.709 18.265 19.000 -0.044 0.000 0.830 378 A HN 0.540 nan 8.150 nan 0.000 0.446 379 L N 0.730 121.926 121.223 -0.045 0.000 2.549 379 L HA -0.058 4.282 4.340 0.000 0.000 0.230 379 L C 1.530 178.362 176.870 -0.063 0.000 1.162 379 L CA 0.726 55.539 54.840 -0.044 0.000 0.834 379 L CB -1.320 40.720 42.059 -0.032 0.000 0.947 379 L HN 0.593 nan 8.230 nan 0.000 0.452 380 T N -1.688 112.822 114.554 -0.074 0.000 2.888 380 T HA 0.006 4.356 4.350 0.000 0.000 0.301 380 T C 0.432 175.042 174.700 -0.150 0.000 1.001 380 T CA -0.349 61.690 62.100 -0.102 0.000 1.147 380 T CB 0.952 69.768 68.868 -0.086 0.000 0.931 380 T HN 0.095 nan 8.240 nan 0.000 0.541 381 T N 6.067 120.475 114.554 -0.244 0.000 2.752 381 T HA 0.306 4.656 4.350 0.000 0.000 0.295 381 T C -1.504 172.916 174.700 -0.466 0.000 0.923 381 T CA -1.810 60.013 62.100 -0.460 0.000 1.112 381 T CB 0.305 68.663 68.868 -0.850 0.000 0.884 381 T HN 0.631 nan 8.240 nan 0.000 0.525 382 P HA 0.154 nan 4.420 nan 0.000 0.261 382 P C -1.152 176.158 177.300 0.017 0.000 1.650 382 P CA -0.054 62.991 63.100 -0.092 0.000 0.846 382 P CB -1.011 30.691 31.700 0.003 0.000 1.758 383 Y N -1.833 118.466 120.300 -0.001 0.000 2.741 383 Y HA 0.677 5.227 4.550 0.000 0.000 0.339 383 Y C -1.020 174.881 175.900 0.002 0.000 1.226 383 Y CA -1.924 56.177 58.100 0.001 0.000 1.072 383 Y CB 0.639 39.098 38.460 -0.002 0.000 1.331 383 Y HN -0.047 nan 8.280 nan 0.000 0.453 384 M N -0.027 119.716 119.600 0.239 0.000 2.578 384 M HA 0.798 5.279 4.480 0.000 0.000 0.276 384 M C -1.700 174.697 176.300 0.161 0.000 1.245 384 M CA -0.721 54.663 55.300 0.139 0.000 0.871 384 M CB 2.395 35.022 32.600 0.045 0.000 1.722 384 M HN 0.641 nan 8.290 nan 0.000 0.473 385 T N 1.981 116.604 114.554 0.115 0.000 2.902 385 T HA 0.829 5.179 4.350 0.000 0.000 0.280 385 T C -1.168 173.562 174.700 0.049 0.000 0.992 385 T CA -0.497 61.651 62.100 0.080 0.000 1.015 385 T CB 1.277 70.184 68.868 0.066 0.000 1.044 385 T HN 0.699 nan 8.240 nan 0.000 0.520 386 L N 1.585 122.828 121.223 0.034 0.000 2.982 386 L HA 0.282 4.622 4.340 0.000 0.000 0.262 386 L C -0.931 175.946 176.870 0.012 0.000 0.932 386 L CA -0.406 54.446 54.840 0.020 0.000 1.058 386 L CB 0.777 42.850 42.059 0.024 0.000 1.665 386 L HN 0.706 nan 8.230 nan 0.000 0.499 387 K N 4.421 124.823 120.400 0.003 0.000 3.490 387 K HA -0.167 4.154 4.320 0.000 0.000 0.273 387 K C 0.871 177.473 176.600 0.005 0.000 0.916 387 K CA 0.956 57.243 56.287 -0.000 0.000 0.718 387 K CB -1.680 30.819 32.500 -0.003 0.000 1.477 387 K HN 1.575 nan 8.250 nan 0.000 0.452 388 G N 0.135 108.940 108.800 0.008 0.000 2.323 388 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 388 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 388 G C -0.152 174.753 174.900 0.008 0.000 1.040 388 G CA 0.631 45.736 45.100 0.009 0.000 0.942 388 G HN 0.568 nan 8.290 nan 0.000 0.506 389 S N -2.343 113.364 115.700 0.010 0.000 2.656 389 S HA 0.774 5.244 4.470 0.000 0.000 0.273 389 S C -0.755 173.855 174.600 0.016 0.000 1.168 389 S CA -0.243 57.962 58.200 0.008 0.000 0.817 389 S CB 2.666 65.872 63.200 0.009 0.000 1.146 389 S HN 1.611 nan 8.310 nan 0.000 0.475 390 V N 1.311 121.233 119.914 0.013 0.000 2.569 390 V HA 0.642 4.762 4.120 0.000 0.000 0.301 390 V C -1.745 174.372 176.094 0.038 0.000 1.044 390 V CA -0.604 61.713 62.300 0.030 0.000 0.874 390 V CB 0.869 32.684 31.823 -0.013 0.000 1.002 390 V HN 0.821 nan 8.190 nan 0.000 0.424 391 I N 6.899 127.509 120.570 0.068 0.000 2.315 391 I HA 0.813 4.983 4.170 0.000 0.000 0.291 391 I C 0.423 176.606 176.117 0.110 0.000 1.006 391 I CA 0.280 61.620 61.300 0.066 0.000 1.265 391 I CB 1.548 39.582 38.000 0.056 0.000 1.387 391 I HN 0.901 nan 8.210 nan 0.000 0.475 392 A N 4.779 127.656 122.820 0.094 0.000 2.515 392 A HA 0.501 4.821 4.320 0.000 0.000 0.298 392 A C -0.646 176.988 177.584 0.083 0.000 1.059 392 A CA -0.724 51.395 52.037 0.138 0.000 0.698 392 A CB 1.200 20.283 19.000 0.138 0.000 1.289 392 A HN 0.603 nan 8.150 nan 0.000 0.404 393 N N 1.733 120.485 118.700 0.086 0.000 3.050 393 N HA 0.076 4.816 4.740 0.000 0.000 0.289 393 N C 0.749 176.281 175.510 0.038 0.000 1.209 393 N CA -0.242 52.838 53.050 0.050 0.000 1.154 393 N CB -0.754 37.760 38.487 0.045 0.000 1.444 393 N HN 0.497 nan 8.380 nan 0.000 0.529 394 c N 1.215 119.827 118.600 0.020 0.000 2.388 394 c HA -0.136 4.434 4.570 0.000 0.000 0.299 394 c C 2.285 176.369 174.090 -0.011 0.000 1.390 394 c CA 0.703 57.033 56.329 0.002 0.000 1.808 394 c CB -1.041 41.459 42.510 -0.016 0.000 1.831 394 c HN 0.709 nan 8.230 nan 0.000 0.548 395 K N 0.120 120.510 120.400 -0.016 0.000 2.166 395 K HA 0.076 4.396 4.320 0.000 0.000 0.201 395 K C 2.050 178.648 176.600 -0.003 0.000 1.052 395 K CA 0.740 57.011 56.287 -0.026 0.000 0.969 395 K CB -0.233 32.240 32.500 -0.045 0.000 0.761 395 K HN 0.351 nan 8.250 nan 0.000 0.459 396 M N 0.665 120.271 119.600 0.010 0.000 2.296 396 M HA -0.094 4.386 4.480 0.000 0.000 0.265 396 M C 0.347 176.656 176.300 0.016 0.000 1.064 396 M CA 1.373 56.680 55.300 0.011 0.000 1.109 396 M CB 0.069 32.677 32.600 0.013 0.000 1.396 396 M HN 0.314 nan 8.290 nan 0.000 0.430 397 T N -4.867 109.704 114.554 0.029 0.000 2.551 397 T HA 0.408 4.758 4.350 0.000 0.000 0.249 397 T C -0.354 174.355 174.700 0.016 0.000 0.851 397 T CA -0.836 61.284 62.100 0.032 0.000 1.149 397 T CB 1.340 70.249 68.868 0.069 0.000 1.456 397 T HN -0.059 nan 8.240 nan 0.000 0.514 398 T N 1.201 115.761 114.554 0.010 0.000 2.912 398 T HA 0.410 4.760 4.350 0.000 0.000 0.326 398 T C -0.458 174.229 174.700 -0.021 0.000 1.080 398 T CA -0.511 61.585 62.100 -0.006 0.000 1.000 398 T CB -0.166 68.698 68.868 -0.007 0.000 1.008 398 T HN 0.743 nan 8.240 nan 0.000 0.473 399 c N 5.105 123.689 118.600 -0.026 0.000 2.485 399 c HA 0.229 4.800 4.570 0.000 0.000 0.408 399 c C 1.223 175.289 174.090 -0.040 0.000 1.034 399 c CA -0.837 55.467 56.329 -0.041 0.000 1.267 399 c CB -1.776 40.713 42.510 -0.035 0.000 1.703 399 c HN 0.607 nan 8.230 nan 0.000 0.530 400 R N 1.435 121.910 120.500 -0.043 0.000 2.248 400 R HA 0.195 4.536 4.340 0.000 0.000 0.328 400 R C -0.174 176.102 176.300 -0.040 0.000 1.067 400 R CA -0.030 56.048 56.100 -0.036 0.000 0.924 400 R CB 0.839 31.120 30.300 -0.032 0.000 1.013 400 R HN 0.651 nan 8.270 nan 0.000 0.454 401 c N 3.921 122.502 118.600 -0.033 0.000 2.225 401 c HA 0.356 4.927 4.570 0.000 0.000 0.328 401 c C 1.724 175.798 174.090 -0.028 0.000 1.187 401 c CA -0.387 55.923 56.329 -0.033 0.000 1.665 401 c CB -0.545 41.947 42.510 -0.029 0.000 2.253 401 c HN 0.934 nan 8.230 nan 0.000 0.497 402 A N 3.736 126.539 122.820 -0.029 0.000 1.873 402 A HA -0.095 4.225 4.320 0.000 0.000 0.215 402 A C 2.095 179.665 177.584 -0.022 0.000 1.186 402 A CA 1.911 53.933 52.037 -0.024 0.000 0.616 402 A CB -0.539 18.446 19.000 -0.025 0.000 0.823 402 A HN 0.943 nan 8.150 nan 0.000 0.442 403 D N -0.024 120.361 120.400 -0.024 0.000 2.074 403 D HA -0.036 4.604 4.640 0.000 0.000 0.221 403 D C -1.702 174.586 176.300 -0.020 0.000 0.972 403 D CA 0.326 54.313 54.000 -0.022 0.000 0.901 403 D CB -1.028 39.758 40.800 -0.024 0.000 1.047 403 D HN 0.148 nan 8.370 nan 0.000 0.453 404 P HA 0.198 nan 4.420 nan 0.000 0.264 404 P C -2.376 174.913 177.300 -0.017 0.000 1.236 404 P CA -0.701 62.389 63.100 -0.017 0.000 0.811 404 P CB 0.779 32.469 31.700 -0.017 0.000 0.840 405 P HA 0.281 nan 4.420 nan 0.000 0.267 405 P C 0.328 177.619 177.300 -0.015 0.000 1.201 405 P CA 0.730 63.821 63.100 -0.015 0.000 0.775 405 P CB 0.508 32.200 31.700 -0.013 0.000 0.854 406 G N 1.157 109.948 108.800 -0.016 0.000 2.321 406 G HA2 0.093 4.053 3.960 0.000 0.000 0.339 406 G HA3 0.093 4.053 3.960 0.000 0.000 0.339 406 G C -1.657 173.232 174.900 -0.018 0.000 1.518 406 G CA -0.843 44.247 45.100 -0.016 0.000 0.994 406 G HN 0.439 nan 8.290 nan 0.000 0.668 407 I N 1.303 121.862 120.570 -0.017 0.000 2.331 407 I HA 0.336 4.506 4.170 0.000 0.000 0.292 407 I C 0.436 176.540 176.117 -0.022 0.000 0.998 407 I CA -0.681 60.607 61.300 -0.020 0.000 1.267 407 I CB 1.315 39.305 38.000 -0.017 0.000 1.386 407 I HN 0.324 nan 8.210 nan 0.000 0.476 408 I N 6.118 126.673 120.570 -0.025 0.000 2.260 408 I HA 0.044 4.214 4.170 0.000 0.000 0.297 408 I C 0.684 176.784 176.117 -0.029 0.000 1.143 408 I CA 0.379 61.664 61.300 -0.025 0.000 1.271 408 I CB 0.523 38.507 38.000 -0.027 0.000 1.461 408 I HN 0.506 nan 8.210 nan 0.000 0.530 409 S N 6.027 121.708 115.700 -0.032 0.000 2.687 409 S HA 0.490 4.960 4.470 0.000 0.000 0.283 409 S C -0.534 174.032 174.600 -0.055 0.000 1.170 409 S CA -0.605 57.569 58.200 -0.044 0.000 1.008 409 S CB 1.132 64.304 63.200 -0.046 0.000 1.026 409 S HN 0.644 nan 8.310 nan 0.000 0.541 410 Q N 1.889 121.638 119.800 -0.084 0.000 2.292 410 Q HA 0.447 4.787 4.340 0.000 0.000 0.270 410 Q C -0.910 174.972 176.000 -0.196 0.000 1.024 410 Q CA -1.061 54.681 55.803 -0.102 0.000 0.768 410 Q CB 0.912 29.604 28.738 -0.077 0.000 1.250 410 Q HN 0.698 nan 8.270 nan 0.000 0.447 411 N N 0.920 119.507 118.700 -0.188 0.000 0.000 411 N HA 0.162 4.902 4.740 0.000 0.000 0.000 411 N C -0.954 174.341 175.510 -0.359 0.000 0.000 411 N CA -0.402 52.450 53.050 -0.330 0.000 0.000 411 N CB 0.109 38.542 38.487 -0.090 0.000 0.000 411 N HN 0.504 nan 8.380 nan 0.000 0.000 412 Y N -1.781 118.524 120.300 0.008 0.000 2.597 412 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 412 Y C 1.999 177.904 175.900 0.009 0.000 1.216 412 Y CA 0.929 59.033 58.100 0.008 0.000 1.463 412 Y CB 0.062 38.524 38.460 0.004 0.000 1.303 412 Y HN 0.865 nan 8.280 nan 0.000 0.576 413 G N 0.757 109.632 108.800 0.124 0.000 2.317 413 G HA2 -0.301 3.659 3.960 0.000 0.000 0.227 413 G HA3 -0.301 3.659 3.960 0.000 0.000 0.227 413 G C 1.148 176.075 174.900 0.046 0.000 1.042 413 G CA 0.346 45.493 45.100 0.079 0.000 0.623 413 G HN 0.604 nan 8.290 nan 0.000 0.509 414 E N 0.303 120.515 120.200 0.021 0.000 2.047 414 E HA 0.183 4.534 4.350 0.000 0.000 0.191 414 E C 2.438 179.049 176.600 0.017 0.000 0.987 414 E CA 1.640 58.045 56.400 0.008 0.000 0.799 414 E CB -0.219 29.470 29.700 -0.019 0.000 0.752 414 E HN 1.631 nan 8.360 nan 0.000 0.449 415 A N -0.248 122.579 122.820 0.011 0.000 3.275 415 A HA -0.266 4.054 4.320 0.000 0.000 0.241 415 A C 0.738 178.339 177.584 0.028 0.000 0.607 415 A CA 1.719 53.774 52.037 0.029 0.000 1.181 415 A CB -1.845 17.189 19.000 0.056 0.000 1.304 415 A HN 0.602 nan 8.150 nan 0.000 0.682 416 V N -3.850 116.078 119.914 0.024 0.000 2.852 416 V HA 0.792 4.912 4.120 0.000 0.000 0.300 416 V C -0.234 175.871 176.094 0.018 0.000 1.205 416 V CA 0.047 62.364 62.300 0.027 0.000 0.940 416 V CB 1.382 33.230 31.823 0.040 0.000 1.047 416 V HN 1.048 nan 8.190 nan 0.000 0.429 417 S N 2.470 118.178 115.700 0.014 0.000 2.672 417 S HA 0.680 5.150 4.470 0.000 0.000 0.276 417 S C 0.499 175.107 174.600 0.014 0.000 1.207 417 S CA -0.361 57.843 58.200 0.007 0.000 1.002 417 S CB 1.834 65.032 63.200 -0.003 0.000 0.998 417 S HN 0.882 nan 8.310 nan 0.000 0.542 418 L N 1.906 123.134 121.223 0.009 0.000 2.189 418 L HA 0.472 4.812 4.340 0.000 0.000 0.199 418 L C -0.131 176.742 176.870 0.005 0.000 1.074 418 L CA 0.747 55.594 54.840 0.011 0.000 0.783 418 L CB -0.348 41.716 42.059 0.009 0.000 0.955 418 L HN 0.757 nan 8.230 nan 0.000 0.460 419 I N 1.678 122.246 120.570 -0.004 0.000 8.182 419 I HA -0.265 3.905 4.170 0.000 0.000 0.126 419 I C -1.055 175.056 176.117 -0.010 0.000 1.835 419 I CA 0.564 61.857 61.300 -0.012 0.000 2.072 419 I CB -1.144 36.843 38.000 -0.021 0.000 3.753 419 I HN 0.507 nan 8.210 nan 0.000 0.180 420 D N 4.483 124.877 120.400 -0.010 0.000 2.744 420 D HA 0.433 5.073 4.640 0.000 0.000 0.304 420 D C 0.798 177.092 176.300 -0.011 0.000 1.179 420 D CA -0.753 53.242 54.000 -0.008 0.000 1.024 420 D CB 0.664 41.463 40.800 -0.003 0.000 1.453 420 D HN 0.251 nan 8.370 nan 0.000 0.529 421 R N -0.576 119.918 120.500 -0.009 0.000 2.159 421 R HA -0.247 4.093 4.340 0.000 0.000 0.249 421 R C 2.188 178.480 176.300 -0.013 0.000 1.136 421 R CA 3.069 59.162 56.100 -0.011 0.000 0.951 421 R CB -0.433 29.862 30.300 -0.009 0.000 0.876 421 R HN 0.633 nan 8.270 nan 0.000 0.440 422 Q N -0.305 119.489 119.800 -0.010 0.000 2.172 422 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 422 Q C 2.044 178.037 176.000 -0.011 0.000 0.964 422 Q CA 1.615 57.412 55.803 -0.010 0.000 0.855 422 Q CB -0.163 28.571 28.738 -0.007 0.000 0.918 422 Q HN 0.342 nan 8.270 nan 0.000 0.444 423 S N 0.318 116.012 115.700 -0.011 0.000 2.329 423 S HA -0.073 4.398 4.470 0.000 0.000 0.215 423 S C 1.200 175.791 174.600 -0.015 0.000 1.031 423 S CA 0.625 58.818 58.200 -0.012 0.000 0.985 423 S CB -0.369 62.825 63.200 -0.011 0.000 0.917 423 S HN 0.556 nan 8.310 nan 0.000 0.441 424 c N 0.106 118.695 118.600 -0.018 0.000 2.719 424 c HA 0.750 5.320 4.570 0.000 0.000 0.327 424 c C 0.838 174.915 174.090 -0.023 0.000 1.238 424 c CA -0.572 55.744 56.329 -0.022 0.000 1.727 424 c CB 1.152 43.646 42.510 -0.027 0.000 2.256 424 c HN 0.676 nan 8.230 nan 0.000 0.489 425 N N 0.031 118.716 118.700 -0.025 0.000 2.257 425 N HA 0.474 5.214 4.740 0.000 0.000 0.200 425 N C -0.704 174.789 175.510 -0.027 0.000 1.163 425 N CA 0.287 53.322 53.050 -0.025 0.000 0.891 425 N CB 0.325 38.797 38.487 -0.025 0.000 1.067 425 N HN 0.673 nan 8.380 nan 0.000 0.497 426 I N 1.501 122.053 120.570 -0.030 0.000 2.588 426 I HA 0.167 4.337 4.170 0.000 0.000 0.278 426 I C -1.118 174.974 176.117 -0.042 0.000 1.144 426 I CA -0.369 60.911 61.300 -0.033 0.000 1.074 426 I CB 1.682 39.665 38.000 -0.028 0.000 1.235 426 I HN -0.048 nan 8.210 nan 0.000 0.472 427 L N 3.829 125.020 121.223 -0.054 0.000 2.456 427 L HA 0.518 4.858 4.340 0.000 0.000 0.257 427 L C -0.046 176.772 176.870 -0.086 0.000 1.162 427 L CA 0.177 54.972 54.840 -0.075 0.000 0.808 427 L CB 1.710 43.710 42.059 -0.098 0.000 1.136 427 L HN 0.545 nan 8.230 nan 0.000 0.466 428 S N 3.274 118.914 115.700 -0.101 0.000 2.689 428 S HA 0.365 4.835 4.470 0.000 0.000 0.274 428 S C -0.881 173.644 174.600 -0.125 0.000 1.176 428 S CA -0.556 57.584 58.200 -0.099 0.000 1.014 428 S CB 1.371 64.535 63.200 -0.060 0.000 1.071 428 S HN 0.278 nan 8.310 nan 0.000 0.478 429 L N 2.859 123.974 121.223 -0.180 0.000 2.709 429 L HA 0.415 4.755 4.340 0.000 0.000 0.236 429 L C -0.083 176.754 176.870 -0.055 0.000 1.266 429 L CA -0.105 54.622 54.840 -0.189 0.000 0.987 429 L CB -0.977 40.758 42.059 -0.541 0.000 1.306 429 L HN 0.767 nan 8.230 nan 0.000 0.467 430 D N 2.190 122.576 120.400 -0.023 0.000 2.812 430 D HA -0.040 4.601 4.640 0.000 0.000 0.237 430 D C 1.177 177.495 176.300 0.029 0.000 1.162 430 D CA 1.458 55.466 54.000 0.013 0.000 0.740 430 D CB -0.506 40.316 40.800 0.038 0.000 1.000 430 D HN 0.880 nan 8.370 nan 0.000 0.416 431 G N -1.071 107.736 108.800 0.012 0.000 3.465 431 G HA2 -0.030 3.930 3.960 0.000 0.000 0.196 431 G HA3 -0.030 3.930 3.960 0.000 0.000 0.196 431 G C 0.149 175.057 174.900 0.012 0.000 1.170 431 G CA -0.095 45.018 45.100 0.022 0.000 0.887 431 G HN 0.729 nan 8.290 nan 0.000 0.444 432 I N -0.826 119.743 120.570 -0.001 0.000 3.067 432 I HA 0.906 5.076 4.170 0.000 0.000 0.312 432 I C -0.590 175.498 176.117 -0.049 0.000 1.073 432 I CA -1.145 60.147 61.300 -0.013 0.000 1.016 432 I CB 2.229 40.233 38.000 0.008 0.000 1.227 432 I HN -0.065 nan 8.210 nan 0.000 0.456 433 T N 4.215 118.745 114.554 -0.039 0.000 3.038 433 T HA 0.514 4.864 4.350 0.000 0.000 0.344 433 T C -0.662 174.014 174.700 -0.041 0.000 1.054 433 T CA -0.237 61.834 62.100 -0.048 0.000 1.092 433 T CB 0.352 69.201 68.868 -0.031 0.000 1.031 433 T HN 0.297 nan 8.240 nan 0.000 0.482 434 L N 2.719 123.905 121.223 -0.061 0.000 2.371 434 L HA 0.495 4.835 4.340 0.000 0.000 0.272 434 L C 0.758 177.609 176.870 -0.032 0.000 1.124 434 L CA -0.212 54.603 54.840 -0.042 0.000 0.816 434 L CB 0.434 42.459 42.059 -0.056 0.000 1.129 434 L HN 0.461 nan 8.230 nan 0.000 0.448 435 R N 2.686 123.178 120.500 -0.014 0.000 2.229 435 R HA 0.313 4.653 4.340 0.000 0.000 0.332 435 R C -0.219 176.076 176.300 -0.007 0.000 0.989 435 R CA -0.721 55.373 56.100 -0.010 0.000 0.842 435 R CB 0.609 30.911 30.300 0.003 0.000 1.119 435 R HN 0.422 nan 8.270 nan 0.000 0.456 436 L N 2.136 123.349 121.223 -0.015 0.000 2.627 436 L HA 0.302 4.642 4.340 0.000 0.000 0.232 436 L C -0.185 176.680 176.870 -0.009 0.000 1.150 436 L CA 0.714 55.547 54.840 -0.011 0.000 0.917 436 L CB -0.272 41.777 42.059 -0.017 0.000 1.104 436 L HN 0.479 nan 8.230 nan 0.000 0.445 437 S N -1.599 114.094 115.700 -0.012 0.000 2.537 437 S HA 0.847 5.317 4.470 0.000 0.000 0.271 437 S C -0.458 174.120 174.600 -0.035 0.000 1.148 437 S CA -0.286 57.902 58.200 -0.020 0.000 0.868 437 S CB 2.177 65.360 63.200 -0.029 0.000 1.115 437 S HN 0.263 nan 8.310 nan 0.000 0.461 438 G N 1.600 110.369 108.800 -0.052 0.000 2.377 438 G HA2 0.535 4.495 3.960 0.000 0.000 0.297 438 G HA3 0.535 4.495 3.960 0.000 0.000 0.297 438 G C -2.237 172.573 174.900 -0.150 0.000 1.547 438 G CA -0.622 44.401 45.100 -0.129 0.000 0.833 438 G HN 0.566 nan 8.290 nan 0.000 0.583 439 E N -1.080 118.900 120.200 -0.367 0.000 2.449 439 E HA 0.780 5.130 4.350 0.000 0.000 0.278 439 E C -1.723 174.512 176.600 -0.607 0.000 0.992 439 E CA -0.738 55.507 56.400 -0.258 0.000 0.807 439 E CB 2.643 32.264 29.700 -0.132 0.000 1.350 439 E HN 0.373 nan 8.360 nan 0.000 0.462 440 F N 0.527 120.477 119.950 -0.001 0.000 2.635 440 F HA 0.340 4.867 4.527 0.000 0.000 0.314 440 F C -1.020 174.782 175.800 0.003 0.000 1.119 440 F CA -0.856 57.145 58.000 0.001 0.000 1.000 440 F CB 1.900 40.902 39.000 0.002 0.000 1.278 440 F HN 0.212 nan 8.300 nan 0.000 0.446 441 D N 1.542 122.044 120.400 0.171 0.000 2.523 441 D HA 0.864 5.504 4.640 0.000 0.000 0.236 441 D C -1.046 175.312 176.300 0.096 0.000 1.094 441 D CA -0.724 53.339 54.000 0.104 0.000 0.942 441 D CB 2.551 43.384 40.800 0.056 0.000 1.447 441 D HN 0.758 nan 8.370 nan 0.000 0.479 442 A N 0.085 122.948 122.820 0.071 0.000 2.567 442 A HA 0.636 4.956 4.320 0.000 0.000 0.291 442 A C -1.396 176.221 177.584 0.055 0.000 1.048 442 A CA -0.655 51.417 52.037 0.058 0.000 0.661 442 A CB 1.630 20.668 19.000 0.063 0.000 1.288 442 A HN 0.365 nan 8.150 nan 0.000 0.424 443 T N 0.453 115.033 114.554 0.043 0.000 2.893 443 T HA 0.629 4.979 4.350 0.000 0.000 0.293 443 T C -1.764 172.972 174.700 0.060 0.000 1.027 443 T CA -0.160 61.973 62.100 0.056 0.000 0.988 443 T CB 1.294 70.180 68.868 0.030 0.000 1.043 443 T HN 0.701 nan 8.240 nan 0.000 0.461 444 Y N 3.237 123.537 120.300 0.001 0.000 2.350 444 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 444 Y C -0.312 175.587 175.900 -0.002 0.000 0.961 444 Y CA -0.548 57.551 58.100 -0.002 0.000 1.100 444 Y CB 1.196 39.653 38.460 -0.006 0.000 1.179 444 Y HN 0.797 nan 8.280 nan 0.000 0.454 445 Q N 3.277 123.113 119.800 0.059 0.000 2.756 445 Q HA 0.490 4.830 4.340 0.000 0.000 0.295 445 Q C -2.133 173.880 176.000 0.021 0.000 0.903 445 Q CA -1.383 54.478 55.803 0.097 0.000 0.768 445 Q CB 2.377 31.141 28.738 0.044 0.000 1.472 445 Q HN 0.551 nan 8.270 nan 0.000 0.416 446 K N 0.445 120.873 120.400 0.047 0.000 2.385 446 K HA 0.530 4.850 4.320 0.000 0.000 0.248 446 K C -1.404 175.205 176.600 0.014 0.000 0.955 446 K CA -0.817 55.484 56.287 0.025 0.000 0.816 446 K CB 1.443 33.976 32.500 0.055 0.000 1.250 446 K HN 0.674 nan 8.250 nan 0.000 0.434 447 N N 3.516 122.218 118.700 0.003 0.000 2.524 447 N HA 0.326 5.066 4.740 0.000 0.000 0.261 447 N C -0.595 174.918 175.510 0.005 0.000 0.998 447 N CA -0.397 52.654 53.050 0.003 0.000 0.915 447 N CB 1.014 39.497 38.487 -0.005 0.000 1.187 447 N HN 0.492 nan 8.380 nan 0.000 0.507 448 I N 0.488 121.064 120.570 0.009 0.000 2.638 448 I HA 0.103 4.273 4.170 0.000 0.000 0.286 448 I C 0.605 176.726 176.117 0.007 0.000 1.088 448 I CA 0.227 61.533 61.300 0.010 0.000 1.397 448 I CB 0.742 38.749 38.000 0.012 0.000 1.414 448 I HN 0.244 nan 8.210 nan 0.000 0.566 449 S N 6.087 121.791 115.700 0.007 0.000 2.664 449 S HA 0.412 4.882 4.470 0.000 0.000 0.262 449 S C -0.270 174.333 174.600 0.006 0.000 1.229 449 S CA -0.656 57.547 58.200 0.005 0.000 1.151 449 S CB 0.323 63.525 63.200 0.003 0.000 1.054 449 S HN 0.462 nan 8.310 nan 0.000 0.483 450 I N 1.296 121.870 120.570 0.006 0.000 2.533 450 I HA 0.391 4.561 4.170 0.000 0.000 0.284 450 I C 0.206 176.327 176.117 0.006 0.000 1.109 450 I CA -0.137 61.167 61.300 0.006 0.000 1.412 450 I CB 0.461 38.464 38.000 0.006 0.000 1.396 450 I HN 0.295 nan 8.210 nan 0.000 0.543 451 Q N 5.687 125.490 119.800 0.006 0.000 2.360 451 Q HA 0.199 4.540 4.340 0.000 0.000 0.254 451 Q C -0.782 175.221 176.000 0.006 0.000 0.975 451 Q CA -0.565 55.242 55.803 0.006 0.000 0.912 451 Q CB 1.543 30.284 28.738 0.006 0.000 1.212 451 Q HN 0.805 nan 8.270 nan 0.000 0.452 452 D N 0.939 121.342 120.400 0.006 0.000 2.363 452 D HA 0.182 4.822 4.640 0.000 0.000 0.240 452 D C -0.018 176.286 176.300 0.007 0.000 1.236 452 D CA -0.275 53.728 54.000 0.006 0.000 0.927 452 D CB 0.677 41.480 40.800 0.005 0.000 1.150 452 D HN 0.212 nan 8.370 nan 0.000 0.458 453 S N -1.412 114.292 115.700 0.007 0.000 2.704 453 S HA 0.494 4.964 4.470 0.000 0.000 0.296 453 S C -1.302 173.303 174.600 0.009 0.000 1.138 453 S CA -0.762 57.443 58.200 0.008 0.000 0.875 453 S CB 1.006 64.211 63.200 0.009 0.000 1.151 453 S HN 0.535 nan 8.310 nan 0.000 0.500 454 Q N 0.000 119.806 119.800 0.010 0.000 2.315 454 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 454 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 454 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 454 Q HN 0.000 nan 8.270 nan 0.000 0.481