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 2hdw_1_B DATA FIRST_RESID 50 DATA SEQUENCE LQLTQEWDKT FPLSAKVEHR KVTFANRYGI TLAADLYLPK NRGGDRLPAI DATA SEQUENCE VIGGPFGAVK EQSSGLYAQT MAERGFVTLA FDPSYTGESG GQPRNVASPD DATA SEQUENCE INTEDFSAAV DFISLLPEVN RERIGVIGIC GWGGMALNAV AVDKRVKAVV DATA SEQUENCE TSTMYDMTRV MSKGYNDSVT LEQRTRTLEQ LGQQRWKDAE SGTPAYQPPY DATA SEQUENCE NELKGGEAQF LVDYHDYYMT PRGYHPRAVN SGNAWTMTTP LSFMNMPILT DATA SEQUENCE YIKEISPRPI LLIHGERAHS RYFSETAYAA AAEPKELLIV PGASHVDLYD DATA SEQUENCE RLDRIPFDRI AGFFDEHL 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.835 176.870 -0.059 0.000 1.165 50 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 50 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 51 Q N 3.631 123.399 119.800 -0.053 0.000 2.360 51 Q HA 0.599 4.949 4.340 0.017 0.000 0.254 51 Q C -1.408 174.561 176.000 -0.051 0.000 0.975 51 Q CA -0.342 55.435 55.803 -0.044 0.000 0.912 51 Q CB 1.749 30.466 28.738 -0.035 0.000 1.212 51 Q HN 0.553 nan 8.270 nan 0.000 0.452 52 L N 2.022 123.217 121.223 -0.047 0.000 2.322 52 L HA 0.427 4.777 4.340 0.017 0.000 0.281 52 L C 0.566 177.419 176.870 -0.029 0.000 1.014 52 L CA -0.945 53.866 54.840 -0.049 0.000 0.815 52 L CB 1.968 43.992 42.059 -0.058 0.000 1.247 52 L HN 0.589 nan 8.230 nan 0.000 0.421 53 T N 0.690 115.228 114.554 -0.027 0.000 2.930 53 T HA 0.012 4.372 4.350 0.017 0.000 0.306 53 T C 0.552 175.257 174.700 0.009 0.000 1.045 53 T CA 0.138 62.230 62.100 -0.013 0.000 1.134 53 T CB 0.948 69.804 68.868 -0.020 0.000 0.961 53 T HN 0.604 nan 8.240 nan 0.000 0.545 54 Q N 1.596 121.411 119.800 0.025 0.000 2.282 54 Q HA 0.217 4.568 4.340 0.017 0.000 0.206 54 Q C -0.041 176.010 176.000 0.084 0.000 0.878 54 Q CA 0.159 55.997 55.803 0.059 0.000 0.944 54 Q CB 0.439 29.206 28.738 0.048 0.000 1.100 54 Q HN 0.653 nan 8.270 nan 0.000 0.509 55 E N -0.272 119.962 120.200 0.057 0.000 2.331 55 E HA -0.010 4.350 4.350 0.017 0.000 0.272 55 E C -0.589 176.067 176.600 0.093 0.000 1.036 55 E CA -0.287 56.157 56.400 0.074 0.000 0.864 55 E CB 0.439 30.157 29.700 0.031 0.000 1.035 55 E HN 0.276 nan 8.360 nan 0.000 0.408 56 W N 5.815 127.083 121.300 -0.054 0.000 2.659 56 W HA 0.016 4.686 4.660 0.016 0.000 0.342 56 W C -0.548 175.908 176.519 -0.104 0.000 1.287 56 W CA -0.196 57.086 57.345 -0.105 0.000 1.460 56 W CB 0.274 29.662 29.460 -0.121 0.000 1.503 56 W HN 0.449 nan 8.180 nan 0.000 0.483 57 D N 4.071 124.197 120.400 -0.458 0.000 2.670 57 D HA 0.093 4.743 4.640 0.017 0.000 0.255 57 D C -0.231 175.769 176.300 -0.499 0.000 1.286 57 D CA -0.320 53.475 54.000 -0.342 0.000 0.830 57 D CB 0.138 40.853 40.800 -0.141 0.000 1.065 57 D HN 0.022 nan 8.370 nan 0.000 0.486 58 K N 0.083 119.823 120.400 -1.101 0.000 2.138 58 K HA 0.268 4.598 4.320 0.017 0.000 0.251 58 K C 1.435 177.671 176.600 -0.606 0.000 1.015 58 K CA -0.094 55.535 56.287 -1.096 0.000 0.917 58 K CB 0.767 31.986 32.500 -2.134 0.000 1.021 58 K HN 0.077 nan 8.250 nan 0.000 0.485 59 T N -1.394 112.948 114.554 -0.353 0.000 3.252 59 T HA 0.224 4.584 4.350 0.017 0.000 0.250 59 T C 0.057 174.844 174.700 0.145 0.000 1.123 59 T CA -0.142 61.941 62.100 -0.029 0.000 1.006 59 T CB -1.009 67.912 68.868 0.089 0.000 0.992 59 T HN 0.398 nan 8.240 nan 0.000 0.547 60 F N -1.683 118.335 119.950 0.113 0.000 2.662 60 F HA 0.799 5.335 4.527 0.015 0.000 0.312 60 F C -3.258 172.771 175.800 0.382 0.000 1.113 60 F CA -2.974 55.140 58.000 0.190 0.000 0.951 60 F CB 0.557 39.650 39.000 0.154 0.000 1.344 60 F HN -0.319 nan 8.300 nan 0.000 0.462 61 P HA 0.257 nan 4.420 nan 0.000 0.281 61 P C -1.067 176.378 177.300 0.242 0.000 1.249 61 P CA -0.265 62.994 63.100 0.265 0.000 0.810 61 P CB 2.076 33.855 31.700 0.132 0.000 1.008 62 L N 1.998 123.061 121.223 -0.267 0.000 2.367 62 L HA 0.220 4.570 4.340 0.017 0.000 0.275 62 L C 0.568 177.354 176.870 -0.138 0.000 1.129 62 L CA 0.154 54.761 54.840 -0.388 0.000 0.839 62 L CB 0.324 41.723 42.059 -1.100 0.000 1.133 62 L HN 0.391 nan 8.230 nan 0.000 0.453 63 S N 3.701 119.394 115.700 -0.011 0.000 2.549 63 S HA 0.365 4.845 4.470 0.017 0.000 0.283 63 S C 1.340 175.919 174.600 -0.035 0.000 1.320 63 S CA -0.038 58.154 58.200 -0.015 0.000 1.058 63 S CB 0.946 64.143 63.200 -0.005 0.000 0.882 63 S HN 0.926 nan 8.310 nan 0.000 0.498 64 A N 4.639 127.437 122.820 -0.036 0.000 2.119 64 A HA 0.077 4.407 4.320 0.017 0.000 0.217 64 A C 1.692 179.269 177.584 -0.012 0.000 1.153 64 A CA 0.913 52.931 52.037 -0.033 0.000 0.692 64 A CB -0.237 18.745 19.000 -0.030 0.000 0.799 64 A HN 0.886 nan 8.150 nan 0.000 0.458 65 K N -0.478 119.920 120.400 -0.004 0.000 2.446 65 K HA 0.335 4.665 4.320 0.017 0.000 0.203 65 K C -0.822 175.795 176.600 0.030 0.000 1.027 65 K CA -0.047 56.244 56.287 0.007 0.000 1.166 65 K CB 0.518 33.016 32.500 -0.002 0.000 0.869 65 K HN 0.243 nan 8.250 nan 0.000 0.504 66 V N 0.953 120.898 119.914 0.051 0.000 2.876 66 V HA 0.227 4.358 4.120 0.017 0.000 0.312 66 V C -0.727 175.447 176.094 0.135 0.000 1.085 66 V CA -1.041 61.327 62.300 0.113 0.000 0.945 66 V CB 2.403 34.327 31.823 0.168 0.000 1.017 66 V HN 0.083 nan 8.190 nan 0.000 0.428 67 E N 3.135 123.434 120.200 0.164 0.000 2.171 67 E HA 0.453 4.814 4.350 0.017 0.000 0.271 67 E C -1.280 175.450 176.600 0.216 0.000 0.916 67 E CA -0.557 55.930 56.400 0.145 0.000 0.774 67 E CB 2.016 31.768 29.700 0.088 0.000 1.128 67 E HN 0.714 nan 8.360 nan 0.000 0.403 68 H N 3.290 122.413 119.070 0.088 0.000 2.690 68 H HA 0.571 5.138 4.556 0.018 0.000 0.368 68 H C -1.073 174.264 175.328 0.016 0.000 1.150 68 H CA -0.762 55.307 56.048 0.036 0.000 1.174 68 H CB 1.658 31.497 29.762 0.129 0.000 1.684 68 H HN 0.727 nan 8.280 nan 0.000 0.538 69 R N 2.490 122.429 120.500 -0.936 0.000 2.663 69 R HA 0.456 4.806 4.340 0.017 0.000 0.267 69 R C -1.571 174.337 176.300 -0.652 0.000 1.038 69 R CA -1.138 54.597 56.100 -0.609 0.000 0.886 69 R CB 1.764 31.942 30.300 -0.204 0.000 1.249 69 R HN 0.387 nan 8.270 nan 0.000 0.463 70 K N 1.426 121.632 120.400 -0.323 0.000 2.130 70 K HA 0.542 4.872 4.320 0.017 0.000 0.268 70 K C -0.249 176.274 176.600 -0.128 0.000 0.983 70 K CA -0.874 55.301 56.287 -0.185 0.000 0.893 70 K CB 2.112 34.569 32.500 -0.072 0.000 1.066 70 K HN 0.517 nan 8.250 nan 0.000 0.450 71 V N -1.645 118.180 119.914 -0.149 0.000 3.158 71 V HA 0.736 4.866 4.120 0.017 0.000 0.311 71 V C -0.584 175.318 176.094 -0.319 0.000 1.181 71 V CA -0.765 61.420 62.300 -0.191 0.000 1.054 71 V CB 1.865 33.544 31.823 -0.240 0.000 1.085 71 V HN 0.943 nan 8.190 nan 0.000 0.446 72 T N -0.270 114.073 114.554 -0.353 0.000 2.896 72 T HA 0.935 5.295 4.350 0.017 0.000 0.297 72 T C -1.015 173.471 174.700 -0.357 0.000 1.108 72 T CA -0.486 61.340 62.100 -0.457 0.000 1.004 72 T CB 1.869 70.570 68.868 -0.278 0.000 1.159 72 T HN 2.126 nan 8.240 nan 0.000 0.499 73 F N -1.323 118.463 119.950 -0.273 0.000 2.725 73 F HA 0.844 5.381 4.527 0.017 0.000 0.309 73 F C -0.799 174.932 175.800 -0.114 0.000 1.132 73 F CA -1.649 56.248 58.000 -0.171 0.000 0.957 73 F CB 0.651 39.534 39.000 -0.195 0.000 1.286 73 F HN 0.928 nan 8.300 nan 0.000 0.440 74 A N 1.822 124.736 122.820 0.157 0.000 2.282 74 A HA 0.770 5.101 4.320 0.017 0.000 0.319 74 A C -0.556 177.098 177.584 0.117 0.000 1.121 74 A CA -0.499 51.580 52.037 0.069 0.000 0.836 74 A CB 0.597 19.616 19.000 0.032 0.000 1.146 74 A HN 0.986 nan 8.150 nan 0.000 0.494 75 N N -0.226 118.504 118.700 0.050 0.000 2.530 75 N HA 0.322 5.072 4.740 0.017 0.000 0.283 75 N C 0.367 175.842 175.510 -0.059 0.000 1.238 75 N CA -0.831 52.229 53.050 0.015 0.000 0.971 75 N CB 0.457 38.958 38.487 0.024 0.000 1.195 75 N HN 0.530 nan 8.380 nan 0.000 0.583 76 R N -1.419 118.966 120.500 -0.192 0.000 2.200 76 R HA -0.088 4.262 4.340 0.017 0.000 0.234 76 R C 0.271 176.424 176.300 -0.244 0.000 1.127 76 R CA 1.271 57.203 56.100 -0.281 0.000 0.989 76 R CB -0.441 29.586 30.300 -0.455 0.000 0.869 76 R HN 0.549 nan 8.270 nan 0.000 0.459 77 Y N -0.569 119.745 120.300 0.022 0.000 2.461 77 Y HA 0.236 4.796 4.550 0.017 0.000 0.277 77 Y C 1.573 177.476 175.900 0.005 0.000 1.182 77 Y CA 0.128 58.239 58.100 0.018 0.000 1.276 77 Y CB 0.254 38.732 38.460 0.030 0.000 1.087 77 Y HN 0.233 nan 8.280 nan 0.000 0.519 78 G N 0.427 109.286 108.800 0.099 0.000 2.157 78 G HA2 -0.274 3.696 3.960 0.017 0.000 0.248 78 G HA3 -0.274 3.696 3.960 0.017 0.000 0.248 78 G C 0.044 174.951 174.900 0.012 0.000 0.979 78 G CA -0.021 45.110 45.100 0.052 0.000 0.650 78 G HN 0.304 nan 8.290 nan 0.000 0.529 79 I N 1.688 122.254 120.570 -0.006 0.000 2.353 79 I HA 0.349 4.529 4.170 0.017 0.000 0.293 79 I C 0.435 176.495 176.117 -0.095 0.000 0.992 79 I CA -0.556 60.693 61.300 -0.086 0.000 1.268 79 I CB 1.647 39.541 38.000 -0.176 0.000 1.387 79 I HN -0.026 nan 8.210 nan 0.000 0.478 80 T N 7.427 121.908 114.554 -0.122 0.000 2.780 80 T HA 0.489 4.850 4.350 0.017 0.000 0.294 80 T C 0.003 174.551 174.700 -0.254 0.000 0.949 80 T CA -0.342 61.660 62.100 -0.163 0.000 1.074 80 T CB 0.408 69.195 68.868 -0.135 0.000 0.910 80 T HN 0.266 nan 8.240 nan 0.000 0.501 81 L N 2.322 123.290 121.223 -0.424 0.000 2.344 81 L HA 0.793 5.144 4.340 0.017 0.000 0.272 81 L C 0.389 176.837 176.870 -0.704 0.000 1.035 81 L CA -1.218 53.297 54.840 -0.542 0.000 0.807 81 L CB 1.275 42.957 42.059 -0.628 0.000 1.237 81 L HN 0.606 nan 8.230 nan 0.000 0.442 82 A N 1.605 124.149 122.820 -0.461 0.000 2.324 82 A HA 0.933 5.263 4.320 0.017 0.000 0.330 82 A C -0.564 176.844 177.584 -0.293 0.000 1.165 82 A CA -0.271 51.541 52.037 -0.374 0.000 0.813 82 A CB 1.487 20.349 19.000 -0.230 0.000 1.197 82 A HN 0.835 nan 8.150 nan 0.000 0.484 83 A N 1.388 124.072 122.820 -0.227 0.000 2.609 83 A HA 0.696 5.026 4.320 0.017 0.000 0.291 83 A C -1.722 175.840 177.584 -0.036 0.000 1.096 83 A CA -0.668 51.343 52.037 -0.043 0.000 0.684 83 A CB 1.221 20.314 19.000 0.156 0.000 1.282 83 A HN 0.670 nan 8.150 nan 0.000 0.412 84 D N 1.094 121.507 120.400 0.023 0.000 2.303 84 D HA 0.463 5.113 4.640 0.017 0.000 0.236 84 D C -1.182 175.035 176.300 -0.137 0.000 1.068 84 D CA -0.021 53.943 54.000 -0.060 0.000 0.830 84 D CB 2.009 42.849 40.800 0.066 0.000 1.109 84 D HN 0.357 nan 8.370 nan 0.000 0.496 85 L N 3.904 124.962 121.223 -0.274 0.000 2.282 85 L HA 0.371 4.721 4.340 0.017 0.000 0.288 85 L C -1.662 175.059 176.870 -0.247 0.000 1.033 85 L CA -0.415 54.359 54.840 -0.110 0.000 0.807 85 L CB 0.593 42.675 42.059 0.037 0.000 1.209 85 L HN 0.189 nan 8.230 nan 0.000 0.423 86 Y N 5.427 125.845 120.300 0.195 0.000 2.364 86 Y HA 0.706 5.266 4.550 0.017 0.000 0.340 86 Y C -0.743 175.242 175.900 0.142 0.000 0.975 86 Y CA -0.740 57.480 58.100 0.200 0.000 1.089 86 Y CB 1.723 40.318 38.460 0.225 0.000 1.192 86 Y HN 0.395 nan 8.280 nan 0.000 0.454 87 L N 4.869 126.249 121.223 0.261 0.000 2.370 87 L HA 0.622 4.972 4.340 0.017 0.000 0.266 87 L C -2.667 174.283 176.870 0.134 0.000 1.002 87 L CA -2.370 52.568 54.840 0.163 0.000 0.818 87 L CB 1.673 43.793 42.059 0.102 0.000 1.325 87 L HN 0.374 nan 8.230 nan 0.000 0.418 88 P HA 0.129 nan 4.420 nan 0.000 0.271 88 P C 0.201 177.527 177.300 0.043 0.000 1.233 88 P CA -0.154 62.979 63.100 0.055 0.000 0.764 88 P CB 0.725 32.436 31.700 0.017 0.000 0.825 89 K N 3.745 124.171 120.400 0.044 0.000 2.057 89 K HA -0.102 4.228 4.320 0.017 0.000 0.207 89 K C 0.710 177.319 176.600 0.016 0.000 1.049 89 K CA 1.243 57.550 56.287 0.033 0.000 0.931 89 K CB -0.014 32.504 32.500 0.030 0.000 0.714 89 K HN 0.370 nan 8.250 nan 0.000 0.440 90 N N 1.985 120.689 118.700 0.008 0.000 2.346 90 N HA -0.016 4.735 4.740 0.017 0.000 0.225 90 N C -0.595 174.911 175.510 -0.007 0.000 1.144 90 N CA 0.032 53.082 53.050 -0.001 0.000 0.837 90 N CB 0.099 38.583 38.487 -0.004 0.000 1.069 90 N HN 0.303 nan 8.380 nan 0.000 0.487 91 R N -0.440 120.056 120.500 -0.006 0.000 2.734 91 R HA 0.349 4.699 4.340 0.017 0.000 0.266 91 R C 0.800 177.091 176.300 -0.016 0.000 1.044 91 R CA -0.199 55.892 56.100 -0.015 0.000 1.128 91 R CB 0.363 30.656 30.300 -0.011 0.000 1.010 91 R HN -0.092 nan 8.270 nan 0.000 0.461 92 G N 0.035 108.822 108.800 -0.023 0.000 2.582 92 G HA2 0.299 4.269 3.960 0.017 0.000 0.232 92 G HA3 0.299 4.269 3.960 0.017 0.000 0.232 92 G C 0.677 175.566 174.900 -0.018 0.000 1.458 92 G CA -0.456 44.632 45.100 -0.020 0.000 1.062 92 G HN 0.634 nan 8.290 nan 0.000 0.566 93 G N -1.071 107.719 108.800 -0.018 0.000 2.595 93 G HA2 0.112 4.082 3.960 0.017 0.000 0.213 93 G HA3 0.112 4.082 3.960 0.017 0.000 0.213 93 G C 0.307 175.196 174.900 -0.018 0.000 1.141 93 G CA 0.097 45.187 45.100 -0.016 0.000 0.806 93 G HN 0.440 nan 8.290 nan 0.000 0.530 94 D N 1.042 121.429 120.400 -0.022 0.000 2.414 94 D HA 0.152 4.803 4.640 0.017 0.000 0.242 94 D C 0.513 176.799 176.300 -0.025 0.000 1.129 94 D CA 0.109 54.096 54.000 -0.023 0.000 0.885 94 D CB 0.951 41.736 40.800 -0.025 0.000 1.198 94 D HN 0.101 nan 8.370 nan 0.000 0.437 95 R N 1.183 121.670 120.500 -0.022 0.000 2.623 95 R HA 0.141 4.492 4.340 0.017 0.000 0.271 95 R C -0.022 176.265 176.300 -0.022 0.000 1.043 95 R CA -0.458 55.630 56.100 -0.021 0.000 1.083 95 R CB 0.468 30.756 30.300 -0.020 0.000 0.974 95 R HN 0.239 nan 8.270 nan 0.000 0.436 96 L N 4.082 125.293 121.223 -0.019 0.000 2.387 96 L HA 0.505 4.855 4.340 0.017 0.000 0.266 96 L C -1.872 175.007 176.870 0.015 0.000 1.059 96 L CA -2.482 52.344 54.840 -0.024 0.000 0.801 96 L CB 0.504 42.544 42.059 -0.032 0.000 1.223 96 L HN 0.455 nan 8.230 nan 0.000 0.456 97 P HA 0.363 nan 4.420 nan 0.000 0.276 97 P C -1.246 176.183 177.300 0.216 0.000 1.244 97 P CA -0.317 62.870 63.100 0.145 0.000 0.801 97 P CB 1.636 33.483 31.700 0.245 0.000 1.006 98 A N 2.195 125.109 122.820 0.156 0.000 2.469 98 A HA 0.824 5.154 4.320 0.017 0.000 0.299 98 A C -0.862 176.713 177.584 -0.014 0.000 1.098 98 A CA -0.836 51.268 52.037 0.112 0.000 0.737 98 A CB 1.166 20.204 19.000 0.063 0.000 1.312 98 A HN 0.455 nan 8.150 nan 0.000 0.414 99 I N 0.949 121.497 120.570 -0.036 0.000 2.534 99 I HA 0.382 4.563 4.170 0.017 0.000 0.288 99 I C -0.994 175.144 176.117 0.035 0.000 1.077 99 I CA -0.895 60.309 61.300 -0.160 0.000 1.051 99 I CB 2.199 39.959 38.000 -0.400 0.000 1.234 99 I HN 0.293 nan 8.210 nan 0.000 0.425 100 V N 6.828 126.805 119.914 0.107 0.000 2.394 100 V HA 0.431 4.561 4.120 0.017 0.000 0.282 100 V C -0.171 176.173 176.094 0.416 0.000 1.031 100 V CA -0.362 62.117 62.300 0.300 0.000 0.881 100 V CB 1.493 33.541 31.823 0.376 0.000 0.982 100 V HN 0.390 nan 8.190 nan 0.000 0.451 101 I N 4.159 124.946 120.570 0.360 0.000 2.441 101 I HA 0.813 4.994 4.170 0.017 0.000 0.295 101 I C 0.619 176.730 176.117 -0.010 0.000 0.994 101 I CA 0.083 61.531 61.300 0.246 0.000 1.144 101 I CB 1.852 39.928 38.000 0.128 0.000 1.314 101 I HN 0.684 nan 8.210 nan 0.000 0.445 102 G N 2.447 111.180 108.800 -0.111 0.000 2.659 102 G HA2 0.771 4.741 3.960 0.017 0.000 0.296 102 G HA3 0.771 4.741 3.960 0.017 0.000 0.296 102 G C -0.624 173.961 174.900 -0.527 0.000 1.369 102 G CA -0.399 44.213 45.100 -0.813 0.000 0.937 102 G HN 1.058 nan 8.290 nan 0.000 0.485 103 G N 0.550 108.823 108.800 -0.879 0.000 2.555 103 G HA2 0.173 4.143 3.960 0.017 0.000 0.686 103 G HA3 0.173 4.143 3.960 0.017 0.000 0.686 103 G C -3.220 171.483 174.900 -0.328 0.000 1.275 103 G CA -0.548 44.319 45.100 -0.388 0.000 0.871 103 G HN 0.695 nan 8.290 nan 0.000 0.603 104 P HA 0.420 nan 4.420 nan 0.000 0.274 104 P C -0.130 177.353 177.300 0.306 0.000 1.260 104 P CA -0.452 62.690 63.100 0.070 0.000 0.793 104 P CB 0.311 32.020 31.700 0.015 0.000 1.048 105 F N 1.083 121.239 119.950 0.344 0.000 2.494 105 F HA 0.399 4.936 4.527 0.016 0.000 0.369 105 F C 1.276 177.284 175.800 0.346 0.000 1.098 105 F CA 1.376 59.638 58.000 0.436 0.000 1.154 105 F CB -0.857 38.230 39.000 0.144 0.000 1.103 105 F HN 0.578 nan 8.300 nan 0.000 0.549 106 G N 3.618 112.406 108.800 -0.019 0.000 2.163 106 G HA2 0.038 4.008 3.960 0.017 0.000 0.213 106 G HA3 0.038 4.008 3.960 0.017 0.000 0.213 106 G C -0.155 174.567 174.900 -0.296 0.000 0.991 106 G CA -0.194 44.746 45.100 -0.267 0.000 0.653 106 G HN 1.194 nan 8.290 nan 0.000 0.518 107 A N -0.726 122.017 122.820 -0.129 0.000 2.322 107 A HA 1.028 5.358 4.320 0.017 0.000 0.327 107 A C 0.426 177.890 177.584 -0.200 0.000 1.134 107 A CA -0.018 51.977 52.037 -0.070 0.000 0.831 107 A CB 1.794 20.851 19.000 0.095 0.000 1.288 107 A HN 1.776 nan 8.150 nan 0.000 0.472 108 V N -1.143 118.645 119.914 -0.210 0.000 3.096 108 V HA 0.507 4.637 4.120 0.017 0.000 0.319 108 V C 1.161 177.079 176.094 -0.293 0.000 1.103 108 V CA -0.208 61.910 62.300 -0.304 0.000 1.016 108 V CB 1.388 32.983 31.823 -0.382 0.000 1.090 108 V HN 1.054 nan 8.190 nan 0.000 0.449 109 K N -0.329 119.889 120.400 -0.304 0.000 2.211 109 K HA -0.164 4.167 4.320 0.017 0.000 0.204 109 K C 1.220 177.754 176.600 -0.110 0.000 1.047 109 K CA 2.181 58.344 56.287 -0.207 0.000 0.935 109 K CB -0.231 32.174 32.500 -0.159 0.000 0.728 109 K HN 0.739 nan 8.250 nan 0.000 0.452 110 E N 0.985 121.031 120.200 -0.256 0.000 2.418 110 E HA -0.031 4.329 4.350 0.017 0.000 0.197 110 E C 0.797 177.387 176.600 -0.016 0.000 1.026 110 E CA 0.699 56.950 56.400 -0.248 0.000 0.862 110 E CB 0.151 29.533 29.700 -0.531 0.000 0.799 110 E HN 0.468 nan 8.360 nan 0.000 0.518 111 Q N -0.822 118.985 119.800 0.011 0.000 3.028 111 Q HA 0.228 4.578 4.340 0.017 0.000 0.204 111 Q C 1.752 177.880 176.000 0.214 0.000 1.155 111 Q CA 0.092 55.989 55.803 0.157 0.000 0.447 111 Q CB -0.318 28.514 28.738 0.156 0.000 5.412 111 Q HN 0.047 nan 8.270 nan 0.000 0.322 112 S N 0.469 116.265 115.700 0.161 0.000 2.372 112 S HA -0.223 4.258 4.470 0.017 0.000 0.227 112 S C 2.003 176.632 174.600 0.047 0.000 1.044 112 S CA 2.254 60.495 58.200 0.068 0.000 1.050 112 S CB -0.572 62.485 63.200 -0.238 0.000 0.901 112 S HN 0.605 nan 8.310 nan 0.000 0.447 113 S N 0.543 116.191 115.700 -0.087 0.000 2.382 113 S HA 0.008 4.489 4.470 0.017 0.000 0.228 113 S C 2.118 176.736 174.600 0.031 0.000 1.027 113 S CA 1.287 59.427 58.200 -0.100 0.000 0.991 113 S CB -1.462 61.585 63.200 -0.256 0.000 0.823 113 S HN 0.625 nan 8.310 nan 0.000 0.469 114 G N 1.752 110.599 108.800 0.078 0.000 2.422 114 G HA2 -0.066 3.905 3.960 0.017 0.000 0.218 114 G HA3 -0.066 3.905 3.960 0.017 0.000 0.218 114 G C 1.386 176.095 174.900 -0.319 0.000 1.146 114 G CA 0.765 45.981 45.100 0.194 0.000 0.769 114 G HN 0.498 nan 8.290 nan 0.000 0.547 115 L N -1.283 119.614 121.223 -0.545 0.000 2.027 115 L HA -0.015 4.335 4.340 0.017 0.000 0.206 115 L C 2.645 179.280 176.870 -0.392 0.000 1.074 115 L CA 1.331 55.635 54.840 -0.893 0.000 0.745 115 L CB -0.245 41.566 42.059 -0.413 0.000 0.898 115 L HN 0.232 nan 8.230 nan 0.000 0.433 116 Y N 0.194 120.385 120.300 -0.181 0.000 2.128 116 Y HA -0.269 4.290 4.550 0.015 0.000 0.284 116 Y C 2.660 178.485 175.900 -0.125 0.000 1.154 116 Y CA 1.604 59.715 58.100 0.019 0.000 1.149 116 Y CB -0.824 37.717 38.460 0.135 0.000 0.976 116 Y HN 0.337 nan 8.280 nan 0.000 0.505 117 A N -0.314 122.519 122.820 0.022 0.000 1.883 117 A HA -0.308 4.023 4.320 0.017 0.000 0.217 117 A C 2.218 179.617 177.584 -0.307 0.000 1.186 117 A CA 2.010 54.027 52.037 -0.032 0.000 0.624 117 A CB -0.922 18.166 19.000 0.148 0.000 0.822 117 A HN 0.570 nan 8.150 nan 0.000 0.444 118 Q N -0.847 118.549 119.800 -0.673 0.000 2.050 118 Q HA -0.161 4.189 4.340 0.017 0.000 0.202 118 Q C 2.018 177.797 176.000 -0.368 0.000 0.980 118 Q CA 2.152 57.556 55.803 -0.665 0.000 0.840 118 Q CB -0.334 28.043 28.738 -0.602 0.000 0.898 118 Q HN 0.591 nan 8.270 nan 0.000 0.424 119 T N 1.035 115.313 114.554 -0.460 0.000 2.746 119 T HA -0.125 4.235 4.350 0.017 0.000 0.267 119 T C 1.730 176.210 174.700 -0.365 0.000 1.039 119 T CA 1.339 63.116 62.100 -0.539 0.000 1.142 119 T CB -0.064 68.135 68.868 -1.114 0.000 0.866 119 T HN 0.276 nan 8.240 nan 0.000 0.444 120 M N 0.867 120.325 119.600 -0.236 0.000 2.319 120 M HA 0.187 4.678 4.480 0.017 0.000 0.265 120 M C 2.688 179.082 176.300 0.157 0.000 1.068 120 M CA 0.681 55.994 55.300 0.021 0.000 1.118 120 M CB -1.286 31.353 32.600 0.066 0.000 1.395 120 M HN 0.308 nan 8.290 nan 0.000 0.435 121 A N -0.047 122.815 122.820 0.070 0.000 1.929 121 A HA -0.118 4.213 4.320 0.017 0.000 0.216 121 A C 2.038 179.663 177.584 0.069 0.000 1.176 121 A CA 1.199 53.310 52.037 0.124 0.000 0.628 121 A CB -0.559 18.527 19.000 0.144 0.000 0.816 121 A HN 0.509 nan 8.150 nan 0.000 0.444 122 E N -0.451 119.749 120.200 -0.000 0.000 2.265 122 E HA -0.130 4.230 4.350 0.017 0.000 0.196 122 E C 1.272 177.875 176.600 0.005 0.000 0.996 122 E CA 0.646 57.036 56.400 -0.017 0.000 0.832 122 E CB -0.064 29.592 29.700 -0.073 0.000 0.756 122 E HN 0.495 nan 8.360 nan 0.000 0.491 123 R N -0.654 119.879 120.500 0.054 0.000 2.480 123 R HA 0.125 4.475 4.340 0.017 0.000 0.277 123 R C 0.715 177.030 176.300 0.025 0.000 1.008 123 R CA 0.413 56.571 56.100 0.097 0.000 1.090 123 R CB 0.709 31.133 30.300 0.207 0.000 1.234 123 R HN 0.178 nan 8.270 nan 0.000 0.549 124 G N 0.217 108.995 108.800 -0.037 0.000 2.157 124 G HA2 -0.282 3.688 3.960 0.017 0.000 0.248 124 G HA3 -0.282 3.688 3.960 0.017 0.000 0.248 124 G C -0.127 174.580 174.900 -0.321 0.000 0.979 124 G CA -0.346 44.636 45.100 -0.196 0.000 0.650 124 G HN 0.226 nan 8.290 nan 0.000 0.529 125 F N -0.097 119.874 119.950 0.035 0.000 2.450 125 F HA 0.640 5.177 4.527 0.017 0.000 0.332 125 F C 0.717 176.546 175.800 0.049 0.000 1.093 125 F CA -1.082 56.938 58.000 0.032 0.000 1.003 125 F CB 2.026 41.038 39.000 0.020 0.000 1.151 125 F HN -0.039 nan 8.300 nan 0.000 0.474 126 V N 2.151 122.204 119.914 0.233 0.000 2.488 126 V HA 0.424 4.555 4.120 0.017 0.000 0.277 126 V C 0.136 176.355 176.094 0.208 0.000 1.046 126 V CA -0.282 62.126 62.300 0.181 0.000 0.986 126 V CB 0.967 32.858 31.823 0.114 0.000 0.989 126 V HN 0.906 nan 8.190 nan 0.000 0.475 127 T N 3.233 117.935 114.554 0.246 0.000 2.901 127 T HA 0.820 5.180 4.350 0.017 0.000 0.293 127 T C -1.119 173.772 174.700 0.319 0.000 1.084 127 T CA -0.868 61.385 62.100 0.254 0.000 1.008 127 T CB 1.983 70.999 68.868 0.247 0.000 1.170 127 T HN 0.435 nan 8.240 nan 0.000 0.509 128 L N 1.192 122.599 121.223 0.307 0.000 2.470 128 L HA 0.804 5.154 4.340 0.017 0.000 0.268 128 L C -0.997 176.080 176.870 0.345 0.000 0.964 128 L CA -0.545 54.495 54.840 0.332 0.000 0.839 128 L CB 1.683 43.932 42.059 0.316 0.000 1.276 128 L HN 1.169 nan 8.230 nan 0.000 0.403 129 A N 4.675 127.684 122.820 0.316 0.000 2.303 129 A HA 0.796 5.126 4.320 0.017 0.000 0.320 129 A C -1.042 176.605 177.584 0.106 0.000 1.192 129 A CA -0.407 51.723 52.037 0.155 0.000 0.821 129 A CB 0.372 19.481 19.000 0.181 0.000 1.188 129 A HN 0.695 nan 8.150 nan 0.000 0.492 130 F N 0.092 119.998 119.950 -0.074 0.000 2.579 130 F HA 0.762 5.300 4.527 0.019 0.000 0.324 130 F C -0.834 174.809 175.800 -0.263 0.000 1.058 130 F CA -1.413 56.507 58.000 -0.133 0.000 0.944 130 F CB 1.249 40.231 39.000 -0.029 0.000 1.245 130 F HN 0.312 nan 8.300 nan 0.000 0.477 131 D N 2.850 123.194 120.400 -0.095 0.000 2.280 131 D HA 0.361 5.011 4.640 0.017 0.000 0.243 131 D C -2.477 173.832 176.300 0.015 0.000 1.129 131 D CA -1.422 52.471 54.000 -0.179 0.000 0.848 131 D CB 1.545 42.248 40.800 -0.162 0.000 1.107 131 D HN 0.260 nan 8.370 nan 0.000 0.471 132 P HA 0.005 nan 4.420 nan 0.000 0.270 132 P C -0.127 177.291 177.300 0.196 0.000 1.227 132 P CA -0.115 63.125 63.100 0.232 0.000 0.788 132 P CB 0.545 32.471 31.700 0.376 0.000 0.926 133 S N 0.814 116.646 115.700 0.219 0.000 2.558 133 S HA -0.041 4.439 4.470 0.017 0.000 0.287 133 S C 0.014 174.698 174.600 0.139 0.000 1.321 133 S CA 0.578 58.782 58.200 0.007 0.000 1.048 133 S CB -0.838 62.304 63.200 -0.096 0.000 0.844 133 S HN 0.505 nan 8.310 nan 0.000 0.512 134 Y N -1.568 118.792 120.300 0.100 0.000 4.916 134 Y HA -0.293 4.267 4.550 0.017 0.000 0.247 134 Y C 1.021 176.956 175.900 0.058 0.000 0.962 134 Y CA 1.037 59.194 58.100 0.096 0.000 1.933 134 Y CB -2.791 35.765 38.460 0.160 0.000 1.451 134 Y HN 0.828 nan 8.280 nan 0.000 0.539 135 T N -2.909 111.727 114.554 0.136 0.000 2.888 135 T HA 0.727 5.087 4.350 0.017 0.000 0.288 135 T C 1.099 175.752 174.700 -0.078 0.000 1.063 135 T CA -0.023 62.078 62.100 0.002 0.000 1.010 135 T CB 2.108 70.961 68.868 -0.025 0.000 1.214 135 T HN 1.347 nan 8.240 nan 0.000 0.533 136 G N 1.219 109.933 108.800 -0.143 0.000 2.634 136 G HA2 -0.302 3.668 3.960 0.017 0.000 0.309 136 G HA3 -0.302 3.668 3.960 0.017 0.000 0.309 136 G C 0.530 175.355 174.900 -0.125 0.000 1.265 136 G CA 0.727 45.730 45.100 -0.162 0.000 0.998 136 G HN 0.944 nan 8.290 nan 0.000 0.551 137 E N 0.739 120.858 120.200 -0.134 0.000 2.479 137 E HA 0.258 4.618 4.350 0.017 0.000 0.193 137 E C 1.074 177.601 176.600 -0.122 0.000 1.049 137 E CA 0.309 56.639 56.400 -0.116 0.000 0.870 137 E CB 0.234 29.862 29.700 -0.120 0.000 0.944 137 E HN 0.289 nan 8.360 nan 0.000 0.492 138 S N 0.678 116.301 115.700 -0.128 0.000 2.584 138 S HA 0.277 4.758 4.470 0.017 0.000 0.270 138 S C 0.596 175.127 174.600 -0.115 0.000 1.346 138 S CA -0.316 57.797 58.200 -0.144 0.000 1.018 138 S CB 1.164 64.285 63.200 -0.132 0.000 0.899 138 S HN 0.297 nan 8.310 nan 0.000 0.542 139 G N -0.459 108.259 108.800 -0.136 0.000 2.563 139 G HA2 0.588 4.558 3.960 0.017 0.000 0.283 139 G HA3 0.588 4.558 3.960 0.017 0.000 0.283 139 G C 0.157 174.970 174.900 -0.144 0.000 1.309 139 G CA -0.119 44.915 45.100 -0.110 0.000 1.022 139 G HN 1.272 nan 8.290 nan 0.000 0.501 140 G N -1.495 107.248 108.800 -0.094 0.000 2.841 140 G HA2 0.343 4.313 3.960 0.017 0.000 0.684 140 G HA3 0.343 4.313 3.960 0.017 0.000 0.684 140 G C -1.106 173.950 174.900 0.260 0.000 1.273 140 G CA -0.680 44.362 45.100 -0.097 0.000 0.811 140 G HN 0.672 nan 8.290 nan 0.000 0.631 141 Q N 0.675 120.699 119.800 0.373 0.000 2.359 141 Q HA 0.588 4.938 4.340 0.017 0.000 0.274 141 Q C -2.365 173.790 176.000 0.257 0.000 1.074 141 Q CA -1.392 54.584 55.803 0.289 0.000 0.810 141 Q CB 2.292 31.122 28.738 0.152 0.000 1.342 141 Q HN 0.516 nan 8.270 nan 0.000 0.427 142 P HA 0.199 nan 4.420 nan 0.000 0.272 142 P C -0.377 177.032 177.300 0.183 0.000 1.230 142 P CA -0.445 62.723 63.100 0.114 0.000 0.788 142 P CB 0.676 32.400 31.700 0.040 0.000 0.949 143 R N 1.994 122.622 120.500 0.214 0.000 2.641 143 R HA 0.130 4.480 4.340 0.017 0.000 0.269 143 R C 0.195 176.637 176.300 0.237 0.000 1.074 143 R CA -0.141 56.077 56.100 0.195 0.000 1.133 143 R CB -0.756 29.586 30.300 0.069 0.000 1.029 143 R HN 0.507 nan 8.270 nan 0.000 0.488 144 N N -0.791 118.025 118.700 0.194 0.000 2.696 144 N HA -0.182 4.568 4.740 0.017 0.000 0.256 144 N C -0.865 174.944 175.510 0.499 0.000 1.031 144 N CA 0.681 53.858 53.050 0.213 0.000 0.730 144 N CB -0.832 37.609 38.487 -0.076 0.000 0.894 144 N HN 0.376 nan 8.380 nan 0.000 0.544 145 V N -1.153 118.979 119.914 0.364 0.000 2.914 145 V HA 0.949 5.079 4.120 0.017 0.000 0.314 145 V C -0.439 175.732 176.094 0.128 0.000 1.084 145 V CA -0.026 62.355 62.300 0.136 0.000 0.963 145 V CB 2.108 33.761 31.823 -0.283 0.000 1.025 145 V HN 0.483 nan 8.190 nan 0.000 0.432 146 A N 3.541 126.353 122.820 -0.014 0.000 2.486 146 A HA 0.993 5.323 4.320 0.017 0.000 0.289 146 A C -0.584 177.064 177.584 0.106 0.000 1.176 146 A CA -0.097 51.989 52.037 0.083 0.000 0.757 146 A CB 2.078 20.981 19.000 -0.163 0.000 1.337 146 A HN 1.765 nan 8.150 nan 0.000 0.423 147 S N -0.136 115.582 115.700 0.029 0.000 2.548 147 S HA 0.580 5.060 4.470 0.017 0.000 0.278 147 S C -2.556 171.709 174.600 -0.557 0.000 1.150 147 S CA -0.517 57.420 58.200 -0.438 0.000 0.907 147 S CB 1.915 64.994 63.200 -0.202 0.000 1.108 147 S HN 0.386 nan 8.310 nan 0.000 0.459 148 P HA -0.047 nan 4.420 nan 0.000 0.219 148 P C 0.896 178.068 177.300 -0.212 0.000 1.150 148 P CA 1.036 63.806 63.100 -0.549 0.000 0.814 148 P CB 0.097 31.451 31.700 -0.577 0.000 0.787 149 D N 0.409 120.699 120.400 -0.185 0.000 2.085 149 D HA -0.083 4.567 4.640 0.017 0.000 0.199 149 D C 2.127 178.503 176.300 0.125 0.000 0.981 149 D CA 0.883 54.871 54.000 -0.020 0.000 0.834 149 D CB -0.562 40.201 40.800 -0.063 0.000 0.992 149 D HN 0.079 nan 8.370 nan 0.000 0.457 150 I N 0.816 121.439 120.570 0.087 0.000 2.286 150 I HA -0.248 3.932 4.170 0.017 0.000 0.248 150 I C 2.001 178.292 176.117 0.289 0.000 1.115 150 I CA 0.750 62.205 61.300 0.258 0.000 1.392 150 I CB -0.337 37.787 38.000 0.207 0.000 1.065 150 I HN 0.007 nan 8.210 nan 0.000 0.418 151 N N 0.326 119.148 118.700 0.203 0.000 2.216 151 N HA -0.102 4.648 4.740 0.017 0.000 0.183 151 N C 1.859 177.505 175.510 0.226 0.000 1.017 151 N CA 1.444 54.640 53.050 0.242 0.000 0.861 151 N CB -0.466 37.993 38.487 -0.046 0.000 0.986 151 N HN 0.283 nan 8.380 nan 0.000 0.428 152 T N 0.916 115.559 114.554 0.148 0.000 2.746 152 T HA -0.148 4.212 4.350 0.017 0.000 0.267 152 T C 1.780 176.657 174.700 0.294 0.000 1.039 152 T CA 1.350 63.590 62.100 0.234 0.000 1.142 152 T CB -0.131 68.823 68.868 0.142 0.000 0.866 152 T HN 0.285 nan 8.240 nan 0.000 0.444 153 E N 1.737 122.081 120.200 0.240 0.000 2.110 153 E HA -0.165 4.195 4.350 0.017 0.000 0.193 153 E C 1.719 178.421 176.600 0.170 0.000 0.988 153 E CA 1.393 57.891 56.400 0.164 0.000 0.804 153 E CB -0.500 29.275 29.700 0.125 0.000 0.745 153 E HN 0.317 nan 8.360 nan 0.000 0.458 154 D N -0.188 120.362 120.400 0.249 0.000 2.116 154 D HA -0.199 4.452 4.640 0.017 0.000 0.193 154 D C 1.821 178.103 176.300 -0.029 0.000 0.998 154 D CA 1.106 55.193 54.000 0.145 0.000 0.836 154 D CB -0.585 40.424 40.800 0.349 0.000 0.951 154 D HN 0.294 nan 8.370 nan 0.000 0.449 155 F N 1.047 121.088 119.950 0.152 0.000 2.095 155 F HA -0.226 4.312 4.527 0.017 0.000 0.298 155 F C 2.640 178.426 175.800 -0.024 0.000 1.104 155 F CA 1.001 59.065 58.000 0.106 0.000 1.232 155 F CB 0.187 39.392 39.000 0.341 0.000 0.987 155 F HN -0.109 nan 8.300 nan 0.000 0.475 156 S N -0.529 115.303 115.700 0.221 0.000 2.461 156 S HA -0.035 4.446 4.470 0.017 0.000 0.228 156 S C 2.014 176.608 174.600 -0.010 0.000 1.005 156 S CA 0.628 58.875 58.200 0.078 0.000 0.942 156 S CB -0.215 63.016 63.200 0.052 0.000 0.776 156 S HN 0.407 nan 8.310 nan 0.000 0.514 157 A N 1.494 124.301 122.820 -0.022 0.000 1.929 157 A HA 0.224 4.554 4.320 0.017 0.000 0.216 157 A C 2.292 179.716 177.584 -0.267 0.000 1.176 157 A CA 1.415 53.423 52.037 -0.048 0.000 0.628 157 A CB -0.844 18.200 19.000 0.073 0.000 0.816 157 A HN 0.488 nan 8.150 nan 0.000 0.444 158 A N -0.571 122.056 122.820 -0.322 0.000 1.969 158 A HA 0.055 4.385 4.320 0.017 0.000 0.218 158 A C 2.174 179.563 177.584 -0.325 0.000 1.169 158 A CA 1.605 53.288 52.037 -0.590 0.000 0.635 158 A CB -0.739 18.035 19.000 -0.377 0.000 0.810 158 A HN 0.334 nan 8.150 nan 0.000 0.445 159 V N 0.621 120.456 119.914 -0.132 0.000 2.358 159 V HA -0.229 3.901 4.120 0.017 0.000 0.246 159 V C 2.146 178.172 176.094 -0.113 0.000 1.047 159 V CA 2.213 64.472 62.300 -0.068 0.000 1.035 159 V CB -0.781 31.032 31.823 -0.017 0.000 0.658 159 V HN 0.491 nan 8.190 nan 0.000 0.452 160 D N -0.362 119.959 120.400 -0.132 0.000 2.116 160 D HA -0.218 4.432 4.640 0.017 0.000 0.193 160 D C 1.867 178.084 176.300 -0.139 0.000 0.998 160 D CA 1.603 55.535 54.000 -0.113 0.000 0.836 160 D CB -0.329 40.421 40.800 -0.084 0.000 0.951 160 D HN 0.467 nan 8.370 nan 0.000 0.449 161 F N 1.032 120.738 119.950 -0.407 0.000 2.060 161 F HA -0.057 4.480 4.527 0.017 0.000 0.295 161 F C 2.314 177.970 175.800 -0.241 0.000 1.120 161 F CA 0.899 58.664 58.000 -0.393 0.000 1.205 161 F CB -0.420 38.094 39.000 -0.809 0.000 0.986 161 F HN -0.135 nan 8.300 nan 0.000 0.470 162 I N 0.050 120.516 120.570 -0.175 0.000 2.264 162 I HA -0.318 3.862 4.170 0.017 0.000 0.248 162 I C 2.289 178.292 176.117 -0.190 0.000 1.111 162 I CA 1.803 63.011 61.300 -0.153 0.000 1.382 162 I CB -0.341 37.668 38.000 0.015 0.000 1.060 162 I HN 0.366 nan 8.210 nan 0.000 0.418 163 S N 0.145 115.753 115.700 -0.153 0.000 2.507 163 S HA -0.073 4.407 4.470 0.017 0.000 0.235 163 S C 1.497 176.008 174.600 -0.147 0.000 0.988 163 S CA 0.502 58.631 58.200 -0.117 0.000 0.944 163 S CB -0.263 62.889 63.200 -0.080 0.000 0.762 163 S HN 0.353 nan 8.310 nan 0.000 0.526 164 L N 0.812 121.899 121.223 -0.227 0.000 2.607 164 L HA 0.458 4.808 4.340 0.017 0.000 0.228 164 L C 0.390 177.114 176.870 -0.243 0.000 1.123 164 L CA 0.221 54.931 54.840 -0.215 0.000 0.890 164 L CB -0.531 41.398 42.059 -0.217 0.000 1.103 164 L HN 0.311 nan 8.230 nan 0.000 0.468 165 L N 1.720 122.770 121.223 -0.287 0.000 2.426 165 L HA 0.109 4.460 4.340 0.017 0.000 0.271 165 L C -0.677 176.115 176.870 -0.131 0.000 1.169 165 L CA -1.109 53.588 54.840 -0.237 0.000 0.836 165 L CB 0.208 42.129 42.059 -0.229 0.000 1.112 165 L HN -0.022 nan 8.230 nan 0.000 0.465 166 P HA -0.160 nan 4.420 nan 0.000 0.218 166 P C 0.700 177.972 177.300 -0.048 0.000 1.149 166 P CA 1.216 64.278 63.100 -0.063 0.000 0.817 166 P CB 0.315 31.985 31.700 -0.049 0.000 0.785 167 E N -0.032 120.141 120.200 -0.044 0.000 2.418 167 E HA -0.007 4.353 4.350 0.017 0.000 0.197 167 E C 0.978 177.564 176.600 -0.024 0.000 1.026 167 E CA 0.165 56.549 56.400 -0.026 0.000 0.862 167 E CB -0.492 29.201 29.700 -0.012 0.000 0.799 167 E HN 0.291 nan 8.360 nan 0.000 0.518 168 V N -1.031 118.860 119.914 -0.038 0.000 2.732 168 V HA 0.461 4.591 4.120 0.017 0.000 0.310 168 V C -0.252 175.824 176.094 -0.029 0.000 1.053 168 V CA -1.210 61.074 62.300 -0.027 0.000 0.957 168 V CB 2.013 33.815 31.823 -0.036 0.000 1.018 168 V HN -0.073 nan 8.190 nan 0.000 0.452 169 N N 2.697 121.389 118.700 -0.014 0.000 2.485 169 N HA 0.266 5.016 4.740 0.017 0.000 0.243 169 N C 1.190 176.693 175.510 -0.011 0.000 0.987 169 N CA -0.341 52.702 53.050 -0.012 0.000 0.940 169 N CB 1.478 39.965 38.487 -0.001 0.000 1.122 169 N HN 0.928 nan 8.380 nan 0.000 0.509 170 R N 2.352 122.838 120.500 -0.024 0.000 2.211 170 R HA -0.072 4.278 4.340 0.017 0.000 0.240 170 R C 0.211 176.505 176.300 -0.010 0.000 1.144 170 R CA 1.236 57.321 56.100 -0.026 0.000 0.992 170 R CB 0.034 30.313 30.300 -0.036 0.000 0.869 170 R HN 0.343 nan 8.270 nan 0.000 0.462 171 E N 0.995 121.194 120.200 -0.002 0.000 2.489 171 E HA 0.032 4.392 4.350 0.017 0.000 0.193 171 E C 0.103 176.717 176.600 0.024 0.000 1.057 171 E CA 0.329 56.734 56.400 0.008 0.000 0.866 171 E CB 0.373 30.077 29.700 0.007 0.000 0.916 171 E HN 0.423 nan 8.360 nan 0.000 0.500 172 R N 0.757 121.275 120.500 0.030 0.000 3.194 172 R HA 0.428 4.778 4.340 0.017 0.000 0.306 172 R C -0.185 176.152 176.300 0.062 0.000 1.347 172 R CA -0.086 56.049 56.100 0.059 0.000 1.540 172 R CB 0.507 30.847 30.300 0.067 0.000 1.352 172 R HN -0.057 nan 8.270 nan 0.000 0.621 173 I N 0.011 120.606 120.570 0.043 0.000 2.509 173 I HA 0.567 4.747 4.170 0.017 0.000 0.293 173 I C 0.463 176.590 176.117 0.016 0.000 1.020 173 I CA -0.918 60.392 61.300 0.016 0.000 1.088 173 I CB 2.249 40.252 38.000 0.004 0.000 1.267 173 I HN 0.304 nan 8.210 nan 0.000 0.430 174 G N 4.032 112.791 108.800 -0.069 0.000 2.730 174 G HA2 0.791 4.761 3.960 0.017 0.000 0.289 174 G HA3 0.791 4.761 3.960 0.017 0.000 0.289 174 G C -1.210 173.622 174.900 -0.113 0.000 1.341 174 G CA -0.621 44.457 45.100 -0.036 0.000 0.932 174 G HN 0.576 nan 8.290 nan 0.000 0.481 175 V N -2.326 117.609 119.914 0.036 0.000 3.007 175 V HA 0.824 4.954 4.120 0.017 0.000 0.311 175 V C -0.900 175.316 176.094 0.203 0.000 1.120 175 V CA -1.154 61.167 62.300 0.035 0.000 0.980 175 V CB 1.830 33.546 31.823 -0.177 0.000 1.033 175 V HN 0.706 nan 8.190 nan 0.000 0.429 176 I N 2.259 122.974 120.570 0.241 0.000 2.466 176 I HA 0.717 4.897 4.170 0.017 0.000 0.289 176 I C 0.475 176.787 176.117 0.325 0.000 1.026 176 I CA -0.516 60.950 61.300 0.277 0.000 1.078 176 I CB 2.053 40.213 38.000 0.266 0.000 1.249 176 I HN 0.970 nan 8.210 nan 0.000 0.429 177 G N 7.334 116.308 108.800 0.289 0.000 2.422 177 G HA2 0.704 4.674 3.960 0.017 0.000 0.317 177 G HA3 0.704 4.674 3.960 0.017 0.000 0.317 177 G C -0.648 174.360 174.900 0.181 0.000 1.210 177 G CA -0.391 44.957 45.100 0.413 0.000 0.930 177 G HN 0.465 nan 8.290 nan 0.000 0.468 178 I N 2.055 122.676 120.570 0.086 0.000 2.385 178 I HA 0.262 4.442 4.170 0.017 0.000 0.294 178 I C 1.400 177.576 176.117 0.099 0.000 0.988 178 I CA -0.426 60.833 61.300 -0.068 0.000 1.265 178 I CB 1.249 39.043 38.000 -0.343 0.000 1.388 178 I HN 0.797 nan 8.210 nan 0.000 0.480 179 C N 4.335 123.712 119.300 0.129 0.000 0.169 179 C HA -0.304 4.166 4.460 0.017 0.000 0.017 179 C C 2.528 177.679 174.990 0.268 0.000 0.171 179 C CA 1.251 60.454 59.018 0.308 0.000 0.499 179 C CB -1.508 26.460 27.740 0.381 0.000 3.212 179 C HN 1.108 nan 8.230 nan 0.000 1.118 180 G N -1.144 107.774 108.800 0.197 0.000 2.485 180 G HA2 -0.265 3.705 3.960 0.017 0.000 0.221 180 G HA3 -0.265 3.705 3.960 0.017 0.000 0.221 180 G C 0.922 175.884 174.900 0.104 0.000 1.115 180 G CA 1.346 46.490 45.100 0.074 0.000 0.751 180 G HN 0.824 nan 8.290 nan 0.000 0.567 181 W N 0.970 122.355 121.300 0.143 0.000 3.256 181 W HA 0.367 5.037 4.660 0.016 0.000 0.269 181 W C 2.281 178.956 176.519 0.259 0.000 1.310 181 W CA -0.251 57.217 57.345 0.204 0.000 1.673 181 W CB -0.025 29.507 29.460 0.121 0.000 1.115 181 W HN 0.132 nan 8.180 nan 0.000 0.686 182 G N 0.231 109.214 108.800 0.305 0.000 2.402 182 G HA2 -0.163 3.807 3.960 0.017 0.000 0.216 182 G HA3 -0.163 3.807 3.960 0.017 0.000 0.216 182 G C 1.814 176.826 174.900 0.186 0.000 1.162 182 G CA 1.086 46.325 45.100 0.232 0.000 0.777 182 G HN 0.347 nan 8.290 nan 0.000 0.539 183 G N 0.539 109.409 108.800 0.117 0.000 2.418 183 G HA2 -0.156 3.814 3.960 0.017 0.000 0.217 183 G HA3 -0.156 3.814 3.960 0.017 0.000 0.217 183 G C 1.782 176.734 174.900 0.086 0.000 1.158 183 G CA 1.184 46.323 45.100 0.064 0.000 0.771 183 G HN 0.316 nan 8.290 nan 0.000 0.545 184 M N 1.211 120.865 119.600 0.089 0.000 2.213 184 M HA 0.160 4.650 4.480 0.017 0.000 0.263 184 M C 2.780 179.298 176.300 0.363 0.000 1.062 184 M CA 1.216 56.605 55.300 0.147 0.000 1.105 184 M CB -0.417 32.121 32.600 -0.103 0.000 1.385 184 M HN 0.285 nan 8.290 nan 0.000 0.417 185 A N -0.294 122.775 122.820 0.416 0.000 1.858 185 A HA -0.131 4.199 4.320 0.017 0.000 0.216 185 A C 2.156 179.728 177.584 -0.019 0.000 1.190 185 A CA 1.519 53.567 52.037 0.019 0.000 0.617 185 A CB -1.027 18.010 19.000 0.062 0.000 0.827 185 A HN 0.467 nan 8.150 nan 0.000 0.443 186 L N -0.193 121.067 121.223 0.063 0.000 2.083 186 L HA -0.215 4.135 4.340 0.017 0.000 0.209 186 L C 2.577 179.481 176.870 0.057 0.000 1.083 186 L CA 1.531 56.403 54.840 0.052 0.000 0.752 186 L CB -0.652 41.447 42.059 0.067 0.000 0.899 186 L HN 0.580 nan 8.230 nan 0.000 0.433 187 N N 0.122 118.868 118.700 0.076 0.000 2.142 187 N HA -0.180 4.571 4.740 0.017 0.000 0.186 187 N C 1.893 177.454 175.510 0.083 0.000 1.023 187 N CA 1.306 54.408 53.050 0.086 0.000 0.852 187 N CB 0.136 38.673 38.487 0.084 0.000 0.998 187 N HN 0.320 nan 8.380 nan 0.000 0.424 188 A N 0.838 123.707 122.820 0.082 0.000 1.873 188 A HA -0.061 4.270 4.320 0.017 0.000 0.215 188 A C 2.412 180.004 177.584 0.014 0.000 1.186 188 A CA 1.133 53.209 52.037 0.065 0.000 0.616 188 A CB -0.811 18.238 19.000 0.081 0.000 0.823 188 A HN 0.180 nan 8.150 nan 0.000 0.442 189 V N 0.154 120.056 119.914 -0.019 0.000 2.392 189 V HA -0.299 3.831 4.120 0.017 0.000 0.249 189 V C 3.042 179.144 176.094 0.014 0.000 1.059 189 V CA 1.892 64.185 62.300 -0.012 0.000 1.051 189 V CB -1.392 30.426 31.823 -0.009 0.000 0.658 189 V HN 0.628 nan 8.190 nan 0.000 0.455 190 A N 0.508 123.350 122.820 0.036 0.000 1.892 190 A HA -0.194 4.136 4.320 0.017 0.000 0.218 190 A C 2.260 179.852 177.584 0.013 0.000 1.188 190 A CA 2.755 54.822 52.037 0.050 0.000 0.631 190 A CB -0.612 18.454 19.000 0.109 0.000 0.822 190 A HN 0.792 nan 8.150 nan 0.000 0.447 191 V N -3.609 116.304 119.914 -0.001 0.000 3.644 191 V HA 0.204 4.334 4.120 0.017 0.000 0.267 191 V C 0.407 176.486 176.094 -0.025 0.000 1.277 191 V CA 0.629 62.907 62.300 -0.036 0.000 1.096 191 V CB -0.059 31.730 31.823 -0.057 0.000 0.828 191 V HN 0.351 nan 8.190 nan 0.000 0.446 192 D N 1.811 122.205 120.400 -0.010 0.000 2.479 192 D HA 0.226 4.877 4.640 0.017 0.000 0.218 192 D C 1.000 177.295 176.300 -0.010 0.000 1.131 192 D CA -0.290 53.704 54.000 -0.011 0.000 0.916 192 D CB 1.087 41.885 40.800 -0.004 0.000 1.022 192 D HN 0.102 nan 8.370 nan 0.000 0.515 193 K N 2.327 122.720 120.400 -0.013 0.000 2.515 193 K HA -0.029 4.301 4.320 0.017 0.000 0.196 193 K C 1.467 178.065 176.600 -0.004 0.000 1.038 193 K CA 0.238 56.521 56.287 -0.008 0.000 0.967 193 K CB 0.173 32.666 32.500 -0.011 0.000 0.780 193 K HN 0.434 nan 8.250 nan 0.000 0.483 194 R N 0.407 120.903 120.500 -0.007 0.000 2.235 194 R HA 0.024 4.375 4.340 0.017 0.000 0.213 194 R C 0.352 176.654 176.300 0.003 0.000 1.059 194 R CA 0.209 56.306 56.100 -0.005 0.000 0.997 194 R CB 0.123 30.415 30.300 -0.013 0.000 0.884 194 R HN -0.136 nan 8.270 nan 0.000 0.462 195 V N 2.728 122.645 119.914 0.005 0.000 2.389 195 V HA 0.045 4.176 4.120 0.017 0.000 0.264 195 V C 0.805 176.921 176.094 0.037 0.000 1.049 195 V CA -0.024 62.286 62.300 0.016 0.000 0.932 195 V CB 1.325 33.146 31.823 -0.003 0.000 1.011 195 V HN 0.101 nan 8.190 nan 0.000 0.475 196 K N 3.250 123.684 120.400 0.057 0.000 2.296 196 K HA 0.308 4.639 4.320 0.017 0.000 0.200 196 K C 0.577 177.222 176.600 0.075 0.000 1.048 196 K CA 0.770 57.094 56.287 0.061 0.000 0.966 196 K CB 0.329 32.870 32.500 0.069 0.000 0.754 196 K HN 0.748 nan 8.250 nan 0.000 0.466 197 A N 0.163 123.078 122.820 0.158 0.000 2.604 197 A HA 0.577 4.908 4.320 0.017 0.000 0.295 197 A C -1.551 176.284 177.584 0.417 0.000 1.067 197 A CA -0.655 51.517 52.037 0.226 0.000 0.683 197 A CB 1.876 20.962 19.000 0.144 0.000 1.281 197 A HN -0.094 nan 8.150 nan 0.000 0.407 198 V N 1.608 121.761 119.914 0.398 0.000 2.841 198 V HA 0.776 4.906 4.120 0.017 0.000 0.310 198 V C -1.446 174.755 176.094 0.178 0.000 1.090 198 V CA -0.422 62.069 62.300 0.318 0.000 0.930 198 V CB 1.961 33.867 31.823 0.138 0.000 1.014 198 V HN 1.071 nan 8.190 nan 0.000 0.425 199 V N 5.138 125.155 119.914 0.173 0.000 2.604 199 V HA 0.729 4.860 4.120 0.017 0.000 0.305 199 V C 0.033 176.158 176.094 0.051 0.000 1.043 199 V CA -0.101 62.174 62.300 -0.041 0.000 0.888 199 V CB 2.413 34.199 31.823 -0.062 0.000 0.995 199 V HN 1.077 nan 8.190 nan 0.000 0.429 200 T N 0.522 115.077 114.554 0.002 0.000 2.856 200 T HA 0.694 5.055 4.350 0.017 0.000 0.283 200 T C -0.458 174.242 174.700 0.001 0.000 1.008 200 T CA -0.720 61.407 62.100 0.046 0.000 0.997 200 T CB 1.766 70.681 68.868 0.077 0.000 0.992 200 T HN 0.598 nan 8.240 nan 0.000 0.454 201 S N 1.771 117.460 115.700 -0.018 0.000 2.605 201 S HA 0.464 4.944 4.470 0.017 0.000 0.308 201 S C 0.379 174.887 174.600 -0.153 0.000 1.113 201 S CA -0.012 58.139 58.200 -0.080 0.000 1.049 201 S CB 0.664 63.823 63.200 -0.068 0.000 1.001 201 S HN 1.324 nan 8.310 nan 0.000 0.480 202 T N 4.643 118.971 114.554 -0.376 0.000 3.558 202 T HA -0.241 4.119 4.350 0.017 0.000 0.391 202 T C 0.271 174.862 174.700 -0.182 0.000 0.766 202 T CA 1.518 63.130 62.100 -0.813 0.000 1.951 202 T CB -1.963 66.499 68.868 -0.677 0.000 1.743 202 T HN 0.814 nan 8.240 nan 0.000 0.688 203 M N 0.211 119.845 119.600 0.058 0.000 2.207 203 M HA 0.611 5.101 4.480 0.017 0.000 0.311 203 M C -0.404 176.075 176.300 0.298 0.000 1.127 203 M CA 0.034 55.478 55.300 0.239 0.000 1.181 203 M CB 0.544 33.252 32.600 0.180 0.000 1.409 203 M HN 0.190 nan 8.290 nan 0.000 0.461 204 Y N -0.665 119.542 120.300 -0.155 0.000 2.553 204 Y HA 0.392 4.952 4.550 0.016 0.000 0.347 204 Y C -1.123 174.454 175.900 -0.537 0.000 1.019 204 Y CA -1.033 56.632 58.100 -0.725 0.000 1.032 204 Y CB 1.724 39.859 38.460 -0.542 0.000 1.284 204 Y HN 0.746 nan 8.280 nan 0.000 0.466 205 D N 2.816 122.889 120.400 -0.546 0.000 2.460 205 D HA 0.175 4.825 4.640 0.017 0.000 0.232 205 D C 0.506 176.659 176.300 -0.245 0.000 1.079 205 D CA -0.296 53.587 54.000 -0.195 0.000 0.864 205 D CB 0.914 41.715 40.800 0.001 0.000 1.048 205 D HN 0.432 nan 8.370 nan 0.000 0.523 206 M N 1.890 121.313 119.600 -0.294 0.000 2.213 206 M HA -0.114 4.377 4.480 0.017 0.000 0.263 206 M C 2.018 178.173 176.300 -0.241 0.000 1.062 206 M CA 1.200 56.232 55.300 -0.446 0.000 1.105 206 M CB -1.504 30.506 32.600 -0.983 0.000 1.385 206 M HN 0.533 nan 8.290 nan 0.000 0.417 207 T N -1.907 112.631 114.554 -0.026 0.000 2.867 207 T HA -0.142 4.218 4.350 0.017 0.000 0.268 207 T C 1.981 176.695 174.700 0.024 0.000 1.057 207 T CA 1.162 63.301 62.100 0.066 0.000 1.136 207 T CB -0.262 68.644 68.868 0.064 0.000 0.874 207 T HN 0.428 nan 8.240 nan 0.000 0.466 208 R N 0.259 120.779 120.500 0.033 0.000 2.062 208 R HA 0.081 4.431 4.340 0.017 0.000 0.229 208 R C 2.508 178.878 176.300 0.115 0.000 1.128 208 R CA 1.161 57.325 56.100 0.106 0.000 0.960 208 R CB -0.705 29.731 30.300 0.227 0.000 0.855 208 R HN 0.292 nan 8.270 nan 0.000 0.432 209 V N 1.071 121.036 119.914 0.084 0.000 2.407 209 V HA -0.218 3.913 4.120 0.017 0.000 0.248 209 V C 2.135 178.191 176.094 -0.063 0.000 1.055 209 V CA 1.881 64.203 62.300 0.037 0.000 1.049 209 V CB -0.174 31.626 31.823 -0.039 0.000 0.662 209 V HN 0.429 nan 8.190 nan 0.000 0.455 210 M N -1.153 118.392 119.600 -0.092 0.000 2.319 210 M HA -0.083 4.407 4.480 0.017 0.000 0.265 210 M C 2.163 178.448 176.300 -0.026 0.000 1.068 210 M CA 1.629 56.879 55.300 -0.083 0.000 1.118 210 M CB -0.141 32.386 32.600 -0.122 0.000 1.395 210 M HN 0.359 nan 8.290 nan 0.000 0.435 211 S N 0.164 115.862 115.700 -0.003 0.000 2.427 211 S HA 0.047 4.527 4.470 0.017 0.000 0.224 211 S C 1.647 176.255 174.600 0.013 0.000 1.047 211 S CA 0.696 58.901 58.200 0.009 0.000 0.953 211 S CB 0.157 63.367 63.200 0.016 0.000 0.824 211 S HN 0.400 nan 8.310 nan 0.000 0.502 212 K N 0.751 121.167 120.400 0.027 0.000 2.355 212 K HA 0.355 4.686 4.320 0.017 0.000 0.198 212 K C 0.922 177.541 176.600 0.031 0.000 1.039 212 K CA 0.332 56.636 56.287 0.029 0.000 1.075 212 K CB 0.643 33.167 32.500 0.039 0.000 0.870 212 K HN 0.360 nan 8.250 nan 0.000 0.540 213 G N 1.331 110.143 108.800 0.019 0.000 2.796 213 G HA2 -0.305 3.666 3.960 0.017 0.000 0.226 213 G HA3 -0.305 3.666 3.960 0.017 0.000 0.226 213 G C -0.890 174.041 174.900 0.053 0.000 1.381 213 G CA -0.704 44.392 45.100 -0.006 0.000 0.867 213 G HN 0.139 nan 8.290 nan 0.000 0.552 214 Y N 0.926 121.333 120.300 0.178 0.000 2.442 214 Y HA 0.310 4.870 4.550 0.018 0.000 0.330 214 Y C 1.430 177.331 175.900 0.003 0.000 1.129 214 Y CA 0.810 59.014 58.100 0.174 0.000 1.365 214 Y CB 0.716 39.273 38.460 0.163 0.000 1.233 214 Y HN 1.030 nan 8.280 nan 0.000 0.529 215 N N 2.604 121.289 118.700 -0.024 0.000 2.725 215 N HA -0.251 4.499 4.740 0.017 0.000 0.251 215 N C -0.971 174.428 175.510 -0.185 0.000 1.031 215 N CA 1.042 53.882 53.050 -0.350 0.000 0.720 215 N CB -1.196 37.127 38.487 -0.272 0.000 0.930 215 N HN 0.734 nan 8.380 nan 0.000 0.543 216 D N -1.715 118.615 120.400 -0.117 0.000 2.686 216 D HA -0.193 4.457 4.640 0.017 0.000 0.235 216 D C 0.449 176.729 176.300 -0.033 0.000 1.160 216 D CA 1.235 55.197 54.000 -0.063 0.000 0.645 216 D CB -1.568 39.176 40.800 -0.093 0.000 1.039 216 D HN 0.718 nan 8.370 nan 0.000 0.423 217 S N -2.289 113.414 115.700 0.004 0.000 2.597 217 S HA 0.293 4.773 4.470 0.017 0.000 0.224 217 S C 0.482 175.098 174.600 0.027 0.000 0.955 217 S CA -0.438 57.775 58.200 0.022 0.000 0.933 217 S CB 0.999 64.236 63.200 0.061 0.000 0.788 217 S HN 0.111 nan 8.310 nan 0.000 0.488 218 V N 3.249 123.174 119.914 0.018 0.000 2.378 218 V HA 0.468 4.598 4.120 0.017 0.000 0.288 218 V C 0.522 176.620 176.094 0.007 0.000 1.016 218 V CA -0.554 61.756 62.300 0.017 0.000 0.840 218 V CB 1.236 33.069 31.823 0.018 0.000 0.994 218 V HN 0.602 nan 8.190 nan 0.000 0.431 219 T N 2.087 116.644 114.554 0.006 0.000 2.862 219 T HA 0.400 4.761 4.350 0.017 0.000 0.276 219 T C 1.064 175.765 174.700 0.001 0.000 0.974 219 T CA -0.519 61.581 62.100 0.001 0.000 0.966 219 T CB 1.175 70.043 68.868 0.001 0.000 1.072 219 T HN 0.292 nan 8.240 nan 0.000 0.538 220 L N 0.473 121.695 121.223 -0.002 0.000 2.042 220 L HA -0.039 4.311 4.340 0.017 0.000 0.210 220 L C 2.634 179.504 176.870 -0.001 0.000 1.076 220 L CA 2.006 56.844 54.840 -0.003 0.000 0.749 220 L CB -1.206 40.851 42.059 -0.004 0.000 0.893 220 L HN 0.963 nan 8.230 nan 0.000 0.432 221 E N -0.870 119.330 120.200 0.001 0.000 2.070 221 E HA -0.313 4.047 4.350 0.017 0.000 0.197 221 E C 2.044 178.647 176.600 0.005 0.000 1.004 221 E CA 1.985 58.387 56.400 0.003 0.000 0.805 221 E CB -0.112 29.590 29.700 0.005 0.000 0.744 221 E HN 0.723 nan 8.360 nan 0.000 0.451 222 Q N -0.013 119.792 119.800 0.008 0.000 2.046 222 Q HA -0.165 4.186 4.340 0.017 0.000 0.200 222 Q C 2.387 178.391 176.000 0.008 0.000 0.975 222 Q CA 1.441 57.250 55.803 0.011 0.000 0.836 222 Q CB -0.277 28.470 28.738 0.016 0.000 0.896 222 Q HN 0.178 nan 8.270 nan 0.000 0.428 223 R N 0.449 120.952 120.500 0.005 0.000 2.083 223 R HA -0.159 4.191 4.340 0.017 0.000 0.237 223 R C 2.016 178.314 176.300 -0.003 0.000 1.137 223 R CA 1.988 58.089 56.100 0.001 0.000 0.951 223 R CB -0.323 29.976 30.300 -0.001 0.000 0.851 223 R HN 0.194 nan 8.270 nan 0.000 0.434 224 T N 0.577 115.129 114.554 -0.004 0.000 2.746 224 T HA -0.174 4.186 4.350 0.017 0.000 0.267 224 T C 1.759 176.455 174.700 -0.006 0.000 1.039 224 T CA 1.642 63.738 62.100 -0.008 0.000 1.142 224 T CB -0.281 68.584 68.868 -0.006 0.000 0.866 224 T HN 0.368 nan 8.240 nan 0.000 0.444 225 R N 0.571 121.071 120.500 0.000 0.000 2.073 225 R HA -0.121 4.230 4.340 0.017 0.000 0.234 225 R C 2.425 178.727 176.300 0.002 0.000 1.134 225 R CA 1.834 57.937 56.100 0.004 0.000 0.952 225 R CB -0.596 29.710 30.300 0.010 0.000 0.850 225 R HN 0.268 nan 8.270 nan 0.000 0.433 226 T N 1.544 116.100 114.554 0.003 0.000 2.684 226 T HA -0.134 4.226 4.350 0.017 0.000 0.267 226 T C 1.777 176.471 174.700 -0.010 0.000 1.036 226 T CA 1.594 63.696 62.100 0.003 0.000 1.148 226 T CB -0.163 68.709 68.868 0.007 0.000 0.863 226 T HN 0.185 nan 8.240 nan 0.000 0.436 227 L N 0.629 121.841 121.223 -0.018 0.000 2.083 227 L HA -0.103 4.247 4.340 0.017 0.000 0.209 227 L C 2.725 179.564 176.870 -0.051 0.000 1.083 227 L CA 1.409 56.228 54.840 -0.035 0.000 0.752 227 L CB -0.606 41.431 42.059 -0.036 0.000 0.899 227 L HN 0.357 nan 8.230 nan 0.000 0.433 228 E N -0.163 120.014 120.200 -0.038 0.000 2.072 228 E HA -0.243 4.117 4.350 0.017 0.000 0.191 228 E C 2.215 178.790 176.600 -0.041 0.000 0.985 228 E CA 1.036 57.409 56.400 -0.044 0.000 0.801 228 E CB -0.106 29.584 29.700 -0.017 0.000 0.750 228 E HN 0.585 nan 8.360 nan 0.000 0.452 229 Q N 0.156 119.945 119.800 -0.018 0.000 2.119 229 Q HA -0.141 4.210 4.340 0.017 0.000 0.201 229 Q C 2.063 178.051 176.000 -0.021 0.000 0.972 229 Q CA 0.749 56.550 55.803 -0.004 0.000 0.847 229 Q CB 0.027 28.771 28.738 0.010 0.000 0.903 229 Q HN 0.166 nan 8.270 nan 0.000 0.433 230 L N 0.084 121.284 121.223 -0.039 0.000 2.141 230 L HA -0.045 4.305 4.340 0.017 0.000 0.209 230 L C 2.278 179.083 176.870 -0.109 0.000 1.094 230 L CA 1.819 56.626 54.840 -0.055 0.000 0.763 230 L CB -1.436 40.593 42.059 -0.051 0.000 0.908 230 L HN 0.251 nan 8.230 nan 0.000 0.437 231 G N -1.447 107.260 108.800 -0.155 0.000 2.418 231 G HA2 -0.243 3.727 3.960 0.017 0.000 0.217 231 G HA3 -0.243 3.727 3.960 0.017 0.000 0.217 231 G C 1.450 176.143 174.900 -0.346 0.000 1.158 231 G CA 0.188 45.108 45.100 -0.301 0.000 0.771 231 G HN 0.329 nan 8.290 nan 0.000 0.545 232 Q N -0.181 119.533 119.800 -0.142 0.000 2.124 232 Q HA -0.131 4.219 4.340 0.017 0.000 0.202 232 Q C 2.546 178.597 176.000 0.085 0.000 0.977 232 Q CA 1.586 57.424 55.803 0.059 0.000 0.850 232 Q CB -0.371 28.433 28.738 0.110 0.000 0.901 232 Q HN 0.551 nan 8.270 nan 0.000 0.429 233 Q N 0.902 120.708 119.800 0.011 0.000 2.119 233 Q HA -0.076 4.274 4.340 0.017 0.000 0.201 233 Q C 1.920 177.925 176.000 0.009 0.000 0.972 233 Q CA 1.337 57.152 55.803 0.020 0.000 0.847 233 Q CB -0.032 28.703 28.738 -0.005 0.000 0.903 233 Q HN 0.234 nan 8.270 nan 0.000 0.433 234 R N -1.104 119.357 120.500 -0.065 0.000 2.103 234 R HA -0.191 4.159 4.340 0.017 0.000 0.242 234 R C 1.937 178.260 176.300 0.038 0.000 1.142 234 R CA 1.560 57.612 56.100 -0.079 0.000 0.960 234 R CB -0.447 29.733 30.300 -0.199 0.000 0.858 234 R HN 0.403 nan 8.270 nan 0.000 0.439 235 W N 1.454 122.745 121.300 -0.015 0.000 2.379 235 W HA -0.088 4.582 4.660 0.017 0.000 0.307 235 W C 2.030 178.541 176.519 -0.012 0.000 1.200 235 W CA 0.784 58.122 57.345 -0.012 0.000 1.297 235 W CB -0.555 28.901 29.460 -0.008 0.000 1.140 235 W HN 0.114 nan 8.180 nan 0.000 0.507 236 K N -0.132 120.406 120.400 0.231 0.000 2.032 236 K HA -0.181 4.150 4.320 0.017 0.000 0.209 236 K C 1.451 178.098 176.600 0.078 0.000 1.048 236 K CA 1.762 58.121 56.287 0.121 0.000 0.927 236 K CB -0.457 32.096 32.500 0.089 0.000 0.712 236 K HN -0.040 nan 8.250 nan 0.000 0.441 237 D N 0.788 121.223 120.400 0.058 0.000 2.123 237 D HA -0.149 4.501 4.640 0.017 0.000 0.196 237 D C 1.883 178.204 176.300 0.036 0.000 0.992 237 D CA 1.421 55.433 54.000 0.020 0.000 0.833 237 D CB -0.279 40.511 40.800 -0.017 0.000 0.954 237 D HN 0.217 nan 8.370 nan 0.000 0.455 238 A N 0.810 123.671 122.820 0.068 0.000 1.902 238 A HA -0.217 4.114 4.320 0.017 0.000 0.217 238 A C 2.137 179.757 177.584 0.060 0.000 1.181 238 A CA 1.679 53.759 52.037 0.072 0.000 0.623 238 A CB -0.587 18.488 19.000 0.124 0.000 0.818 238 A HN 0.187 nan 8.150 nan 0.000 0.443 239 E N -0.244 119.996 120.200 0.068 0.000 2.077 239 E HA -0.115 4.245 4.350 0.017 0.000 0.193 239 E C 2.334 178.951 176.600 0.028 0.000 0.989 239 E CA 1.399 57.822 56.400 0.039 0.000 0.800 239 E CB -0.048 29.672 29.700 0.033 0.000 0.746 239 E HN 0.616 nan 8.360 nan 0.000 0.452 240 S N -1.361 114.357 115.700 0.031 0.000 2.368 240 S HA -0.038 4.443 4.470 0.017 0.000 0.224 240 S C 1.628 176.241 174.600 0.022 0.000 1.029 240 S CA 1.004 59.219 58.200 0.024 0.000 0.988 240 S CB 0.162 63.376 63.200 0.023 0.000 0.838 240 S HN 0.567 nan 8.310 nan 0.000 0.462 241 G N 0.741 109.554 108.800 0.021 0.000 2.218 241 G HA2 -0.196 3.774 3.960 0.017 0.000 0.216 241 G HA3 -0.196 3.774 3.960 0.017 0.000 0.216 241 G C 0.283 175.193 174.900 0.016 0.000 0.994 241 G CA 0.243 45.355 45.100 0.020 0.000 0.637 241 G HN 0.988 nan 8.290 nan 0.000 0.505 242 T N -1.005 113.556 114.554 0.012 0.000 2.909 242 T HA 0.743 5.104 4.350 0.017 0.000 0.299 242 T C -3.268 171.411 174.700 -0.036 0.000 1.073 242 T CA -1.281 60.821 62.100 0.003 0.000 0.999 242 T CB 3.547 72.434 68.868 0.032 0.000 1.098 242 T HN 0.201 nan 8.240 nan 0.000 0.477 243 P HA 0.454 nan 4.420 nan 0.000 0.280 243 P C -0.484 176.632 177.300 -0.308 0.000 1.244 243 P CA -0.311 62.671 63.100 -0.196 0.000 0.784 243 P CB 0.738 32.284 31.700 -0.256 0.000 0.913 244 A N 3.743 126.426 122.820 -0.228 0.000 2.340 244 A HA 0.455 4.785 4.320 0.017 0.000 0.268 244 A C -0.621 176.771 177.584 -0.320 0.000 1.100 244 A CA -0.250 51.686 52.037 -0.169 0.000 0.803 244 A CB -0.092 18.883 19.000 -0.041 0.000 1.043 244 A HN 0.485 nan 8.150 nan 0.000 0.488 245 Y N 0.392 120.713 120.300 0.035 0.000 2.403 245 Y HA 0.357 4.918 4.550 0.018 0.000 0.323 245 Y C 1.077 177.018 175.900 0.067 0.000 1.226 245 Y CA -0.177 57.947 58.100 0.041 0.000 1.235 245 Y CB 1.040 39.502 38.460 0.003 0.000 1.248 245 Y HN 0.720 nan 8.280 nan 0.000 0.489 246 Q N 2.084 122.045 119.800 0.268 0.000 2.396 246 Q HA 0.257 4.607 4.340 0.017 0.000 0.221 246 Q C -2.325 173.819 176.000 0.240 0.000 1.025 246 Q CA -1.921 54.031 55.803 0.249 0.000 0.946 246 Q CB -0.155 28.800 28.738 0.362 0.000 1.224 246 Q HN 0.330 nan 8.270 nan 0.000 0.539 247 P HA 0.038 nan 4.420 nan 0.000 0.269 247 P C -2.442 174.990 177.300 0.221 0.000 1.215 247 P CA -0.856 62.343 63.100 0.164 0.000 0.780 247 P CB -0.250 31.520 31.700 0.116 0.000 0.898 248 P HA -0.080 nan 4.420 nan 0.000 0.263 248 P C -0.676 176.778 177.300 0.256 0.000 1.175 248 P CA 0.771 63.964 63.100 0.155 0.000 0.761 248 P CB 0.001 31.755 31.700 0.089 0.000 0.794 249 Y N 2.141 122.421 120.300 -0.033 0.000 2.304 249 Y HA 0.101 4.661 4.550 0.015 0.000 0.327 249 Y C 1.411 177.318 175.900 0.012 0.000 1.209 249 Y CA -0.476 57.603 58.100 -0.036 0.000 1.299 249 Y CB -0.359 38.022 38.460 -0.132 0.000 1.249 249 Y HN 0.518 nan 8.280 nan 0.000 0.519 250 N N 0.510 119.269 118.700 0.098 0.000 2.735 250 N HA -0.243 4.507 4.740 0.017 0.000 0.248 250 N C -1.010 174.646 175.510 0.243 0.000 1.083 250 N CA 0.701 53.851 53.050 0.168 0.000 0.703 250 N CB -0.707 37.923 38.487 0.238 0.000 1.005 250 N HN 0.577 nan 8.380 nan 0.000 0.550 251 E N 0.515 120.808 120.200 0.155 0.000 2.156 251 E HA 0.378 4.739 4.350 0.017 0.000 0.279 251 E C -0.324 176.313 176.600 0.061 0.000 0.965 251 E CA -0.594 55.894 56.400 0.146 0.000 0.789 251 E CB 0.869 30.626 29.700 0.096 0.000 1.098 251 E HN 0.166 nan 8.360 nan 0.000 0.397 252 L N 4.389 125.606 121.223 -0.011 0.000 2.305 252 L HA 0.235 4.585 4.340 0.017 0.000 0.281 252 L C 0.739 177.570 176.870 -0.066 0.000 1.085 252 L CA -0.160 54.623 54.840 -0.094 0.000 0.813 252 L CB 0.773 42.681 42.059 -0.253 0.000 1.157 252 L HN 0.441 nan 8.230 nan 0.000 0.436 253 K N 1.509 121.879 120.400 -0.051 0.000 2.358 253 K HA 0.319 4.649 4.320 0.017 0.000 0.197 253 K C 0.254 176.830 176.600 -0.041 0.000 1.025 253 K CA 0.146 56.413 56.287 -0.035 0.000 1.104 253 K CB 0.818 33.306 32.500 -0.020 0.000 0.855 253 K HN 0.797 nan 8.250 nan 0.000 0.531 254 G N -0.676 108.089 108.800 -0.058 0.000 3.055 254 G HA2 0.261 4.231 3.960 0.017 0.000 0.686 254 G HA3 0.261 4.231 3.960 0.017 0.000 0.686 254 G C 0.478 175.351 174.900 -0.045 0.000 1.087 254 G CA -0.214 44.855 45.100 -0.053 0.000 0.779 254 G HN 0.543 nan 8.290 nan 0.000 0.599 255 G N 0.511 109.284 108.800 -0.046 0.000 2.176 255 G HA2 -0.094 3.877 3.960 0.017 0.000 0.253 255 G HA3 -0.094 3.877 3.960 0.017 0.000 0.253 255 G C 0.381 175.251 174.900 -0.050 0.000 0.979 255 G CA 1.149 46.227 45.100 -0.038 0.000 0.641 255 G HN 1.450 nan 8.290 nan 0.000 0.530 256 E N 0.902 121.057 120.200 -0.074 0.000 2.437 256 E HA 0.529 4.889 4.350 0.017 0.000 0.263 256 E C 1.100 177.621 176.600 -0.131 0.000 1.030 256 E CA 0.736 57.067 56.400 -0.114 0.000 0.934 256 E CB 0.533 30.146 29.700 -0.145 0.000 0.943 256 E HN 0.929 nan 8.360 nan 0.000 0.444 257 A N 2.236 124.948 122.820 -0.180 0.000 2.429 257 A HA -0.030 4.300 4.320 0.017 0.000 0.242 257 A C 1.137 178.604 177.584 -0.195 0.000 1.088 257 A CA -0.153 51.806 52.037 -0.129 0.000 0.784 257 A CB 0.303 19.288 19.000 -0.024 0.000 1.038 257 A HN 0.686 nan 8.150 nan 0.000 0.501 258 Q N 0.332 120.097 119.800 -0.058 0.000 2.135 258 Q HA -0.202 4.148 4.340 0.017 0.000 0.204 258 Q C 1.371 177.316 176.000 -0.091 0.000 0.981 258 Q CA 2.975 58.750 55.803 -0.048 0.000 0.856 258 Q CB -0.677 28.072 28.738 0.017 0.000 0.902 258 Q HN 0.895 nan 8.270 nan 0.000 0.425 259 F N -1.699 118.127 119.950 -0.206 0.000 2.293 259 F HA 0.005 4.546 4.527 0.024 0.000 0.300 259 F C 1.363 176.970 175.800 -0.322 0.000 1.086 259 F CA 0.683 58.449 58.000 -0.390 0.000 1.375 259 F CB -0.418 38.111 39.000 -0.785 0.000 1.045 259 F HN 0.028 nan 8.300 nan 0.000 0.516 260 L N 0.142 120.814 121.223 -0.919 0.000 2.131 260 L HA -0.072 4.279 4.340 0.017 0.000 0.206 260 L C 2.529 179.340 176.870 -0.098 0.000 1.087 260 L CA 0.419 54.982 54.840 -0.460 0.000 0.767 260 L CB -0.598 41.123 42.059 -0.564 0.000 0.917 260 L HN 0.077 nan 8.230 nan 0.000 0.441 261 V N -0.119 119.715 119.914 -0.134 0.000 2.407 261 V HA -0.277 3.853 4.120 0.017 0.000 0.248 261 V C 2.052 178.190 176.094 0.074 0.000 1.055 261 V CA 1.772 64.062 62.300 -0.017 0.000 1.049 261 V CB -0.489 31.306 31.823 -0.045 0.000 0.662 261 V HN 0.416 nan 8.190 nan 0.000 0.455 262 D N -0.948 119.451 120.400 -0.001 0.000 2.117 262 D HA -0.157 4.493 4.640 0.017 0.000 0.198 262 D C 2.073 178.445 176.300 0.120 0.000 0.982 262 D CA 1.322 55.328 54.000 0.010 0.000 0.828 262 D CB -0.280 40.456 40.800 -0.107 0.000 0.967 262 D HN 0.463 nan 8.370 nan 0.000 0.464 263 Y N 0.555 120.948 120.300 0.156 0.000 2.181 263 Y HA -0.175 4.383 4.550 0.013 0.000 0.288 263 Y C 2.453 178.579 175.900 0.378 0.000 1.146 263 Y CA 0.904 59.186 58.100 0.303 0.000 1.164 263 Y CB -0.760 37.886 38.460 0.309 0.000 0.982 263 Y HN 0.265 nan 8.280 nan 0.000 0.515 264 H N -0.052 119.227 119.070 0.348 0.000 2.357 264 H HA -0.159 4.396 4.556 -0.002 0.000 0.301 264 H C 1.584 177.047 175.328 0.225 0.000 1.082 264 H CA 1.821 58.026 56.048 0.262 0.000 1.342 264 H CB -0.256 29.591 29.762 0.142 0.000 1.389 264 H HN 0.381 nan 8.280 nan 0.000 0.511 265 D N -0.663 119.909 120.400 0.286 0.000 2.182 265 D HA -0.211 4.440 4.640 0.017 0.000 0.201 265 D C 2.101 178.475 176.300 0.124 0.000 0.986 265 D CA 1.253 55.363 54.000 0.184 0.000 0.847 265 D CB -0.276 40.630 40.800 0.177 0.000 0.942 265 D HN 0.411 nan 8.370 nan 0.000 0.467 266 Y N -0.870 119.463 120.300 0.055 0.000 2.177 266 Y HA -0.068 4.492 4.550 0.016 0.000 0.291 266 Y C 1.477 177.370 175.900 -0.011 0.000 1.117 266 Y CA 1.300 59.393 58.100 -0.011 0.000 1.114 266 Y CB -0.436 37.969 38.460 -0.091 0.000 1.017 266 Y HN -0.032 nan 8.280 nan 0.000 0.505 267 Y N -1.020 119.420 120.300 0.233 0.000 2.457 267 Y HA -0.057 4.501 4.550 0.014 0.000 0.292 267 Y C 1.496 177.448 175.900 0.086 0.000 1.125 267 Y CA 0.775 58.949 58.100 0.124 0.000 1.254 267 Y CB 0.003 38.610 38.460 0.245 0.000 1.012 267 Y HN 0.150 nan 8.280 nan 0.000 0.555 268 M N 0.027 119.650 119.600 0.037 0.000 2.589 268 M HA 0.224 4.714 4.480 0.017 0.000 0.344 268 M C 0.175 176.327 176.300 -0.247 0.000 1.168 268 M CA 0.161 55.383 55.300 -0.131 0.000 0.956 268 M CB -0.497 31.877 32.600 -0.376 0.000 1.370 268 M HN 0.123 nan 8.290 nan 0.000 0.518 269 T N -3.916 110.558 114.554 -0.133 0.000 2.887 269 T HA 0.554 4.914 4.350 0.017 0.000 0.292 269 T C -2.514 172.154 174.700 -0.053 0.000 1.087 269 T CA -1.419 60.620 62.100 -0.102 0.000 1.009 269 T CB 2.500 71.339 68.868 -0.048 0.000 1.203 269 T HN -0.221 nan 8.240 nan 0.000 0.518 270 P HA -0.063 nan 4.420 nan 0.000 0.220 270 P C 1.544 178.834 177.300 -0.018 0.000 1.144 270 P CA 0.764 63.856 63.100 -0.013 0.000 0.800 270 P CB 0.018 31.710 31.700 -0.014 0.000 0.772 271 R N -0.107 120.371 120.500 -0.038 0.000 2.094 271 R HA -0.112 4.239 4.340 0.017 0.000 0.239 271 R C 1.767 177.954 176.300 -0.187 0.000 1.137 271 R CA 2.365 58.437 56.100 -0.047 0.000 0.943 271 R CB -1.025 29.275 30.300 0.000 0.000 0.850 271 R HN 0.235 nan 8.270 nan 0.000 0.433 272 G N -1.870 106.646 108.800 -0.473 0.000 3.815 272 G HA2 0.008 3.978 3.960 0.017 0.000 0.265 272 G HA3 0.008 3.978 3.960 0.017 0.000 0.265 272 G C -0.757 173.886 174.900 -0.429 0.000 1.026 272 G CA -0.409 44.174 45.100 -0.860 0.000 0.868 272 G HN 0.298 nan 8.290 nan 0.000 0.476 273 Y N 2.299 122.435 120.300 -0.273 0.000 2.597 273 Y HA 0.427 4.992 4.550 0.026 0.000 0.336 273 Y C -0.213 175.665 175.900 -0.036 0.000 1.216 273 Y CA 0.204 58.239 58.100 -0.108 0.000 1.463 273 Y CB 0.358 38.755 38.460 -0.106 0.000 1.303 273 Y HN 0.205 nan 8.280 nan 0.000 0.576 274 H N 7.991 126.449 119.070 -1.019 0.000 3.179 274 H HA 0.182 4.748 4.556 0.017 0.000 0.331 274 H C -2.323 172.434 175.328 -0.952 0.000 1.013 274 H CA -1.672 53.915 56.048 -0.769 0.000 1.430 274 H CB 2.511 32.045 29.762 -0.379 0.000 1.895 274 H HN 0.471 nan 8.280 nan 0.000 0.468 275 P HA -0.153 nan 4.420 nan 0.000 0.220 275 P C 0.929 178.099 177.300 -0.216 0.000 1.144 275 P CA 1.043 63.883 63.100 -0.433 0.000 0.800 275 P CB 0.330 31.884 31.700 -0.244 0.000 0.772 276 R N -0.635 119.852 120.500 -0.022 0.000 2.246 276 R HA 0.269 4.619 4.340 0.017 0.000 0.199 276 R C 1.120 177.309 176.300 -0.186 0.000 0.984 276 R CA 0.018 56.077 56.100 -0.068 0.000 1.015 276 R CB -0.014 30.281 30.300 -0.008 0.000 0.930 276 R HN 0.125 nan 8.270 nan 0.000 0.475 277 A N 0.856 123.557 122.820 -0.199 0.000 2.440 277 A HA 0.155 4.485 4.320 0.017 0.000 0.251 277 A C 1.513 178.856 177.584 -0.401 0.000 1.089 277 A CA -0.324 51.540 52.037 -0.287 0.000 0.779 277 A CB 0.798 19.684 19.000 -0.191 0.000 1.022 277 A HN -0.021 nan 8.150 nan 0.000 0.492 278 V N 2.585 122.147 119.914 -0.586 0.000 2.332 278 V HA -0.228 3.902 4.120 0.017 0.000 0.248 278 V C 1.929 177.601 176.094 -0.704 0.000 1.055 278 V CA 2.395 64.194 62.300 -0.834 0.000 1.038 278 V CB -0.735 30.204 31.823 -1.473 0.000 0.651 278 V HN 0.896 nan 8.190 nan 0.000 0.450 279 N N -0.229 118.102 118.700 -0.616 0.000 2.512 279 N HA -0.043 4.707 4.740 0.017 0.000 0.183 279 N C 1.070 176.383 175.510 -0.329 0.000 1.073 279 N CA 0.560 53.273 53.050 -0.561 0.000 0.911 279 N CB -0.086 37.633 38.487 -1.281 0.000 0.964 279 N HN 0.303 nan 8.380 nan 0.000 0.447 280 S N 0.036 115.607 115.700 -0.216 0.000 3.812 280 S HA 0.378 4.859 4.470 0.017 0.000 0.195 280 S C 1.093 175.729 174.600 0.059 0.000 1.460 280 S CA -0.102 58.097 58.200 -0.001 0.000 1.052 280 S CB -0.276 62.800 63.200 -0.207 0.000 1.385 280 S HN 0.519 nan 8.310 nan 0.000 0.490 281 G N 2.130 110.973 108.800 0.073 0.000 2.148 281 G HA2 -0.271 3.699 3.960 0.017 0.000 0.254 281 G HA3 -0.271 3.699 3.960 0.017 0.000 0.254 281 G C 0.057 174.945 174.900 -0.020 0.000 0.981 281 G CA 0.301 45.447 45.100 0.077 0.000 0.670 281 G HN 0.599 nan 8.290 nan 0.000 0.528 282 N N -0.215 118.395 118.700 -0.149 0.000 3.040 282 N HA 0.888 5.638 4.740 0.017 0.000 0.339 282 N C 0.055 175.317 175.510 -0.413 0.000 1.387 282 N CA -0.063 52.821 53.050 -0.276 0.000 0.745 282 N CB 1.003 39.266 38.487 -0.372 0.000 1.237 282 N HN 1.075 nan 8.380 nan 0.000 0.565 283 A N -0.909 121.560 122.820 -0.585 0.000 2.583 283 A HA 0.433 4.763 4.320 0.017 0.000 0.292 283 A C -2.118 175.192 177.584 -0.457 0.000 1.045 283 A CA -0.799 50.825 52.037 -0.687 0.000 0.672 283 A CB 0.072 18.986 19.000 -0.143 0.000 1.283 283 A HN 0.570 nan 8.150 nan 0.000 0.419 284 W N 1.083 122.227 121.300 -0.260 0.000 2.215 284 W HA 0.486 5.157 4.660 0.019 0.000 0.342 284 W C 1.278 177.893 176.519 0.159 0.000 1.237 284 W CA 0.550 57.885 57.345 -0.017 0.000 1.283 284 W CB 1.032 30.476 29.460 -0.026 0.000 1.131 284 W HN 0.854 nan 8.180 nan 0.000 0.606 285 T N -0.453 114.312 114.554 0.352 0.000 2.903 285 T HA -0.003 4.358 4.350 0.017 0.000 0.314 285 T C 0.881 175.604 174.700 0.039 0.000 1.078 285 T CA -0.237 61.803 62.100 -0.100 0.000 1.114 285 T CB 0.702 69.452 68.868 -0.197 0.000 0.987 285 T HN 0.510 nan 8.240 nan 0.000 0.548 286 M N 1.545 121.122 119.600 -0.037 0.000 2.213 286 M HA -0.072 4.418 4.480 0.017 0.000 0.263 286 M C 2.315 178.625 176.300 0.017 0.000 1.062 286 M CA 1.847 57.166 55.300 0.031 0.000 1.105 286 M CB -0.633 31.971 32.600 0.008 0.000 1.385 286 M HN 0.956 nan 8.290 nan 0.000 0.417 287 T N -3.918 110.619 114.554 -0.028 0.000 3.169 287 T HA 0.068 4.429 4.350 0.017 0.000 0.250 287 T C 1.385 176.075 174.700 -0.015 0.000 1.111 287 T CA 0.541 62.622 62.100 -0.031 0.000 1.010 287 T CB -0.404 68.426 68.868 -0.063 0.000 0.984 287 T HN 0.167 nan 8.240 nan 0.000 0.537 288 T N 3.295 117.859 114.554 0.016 0.000 2.720 288 T HA -0.034 4.326 4.350 0.017 0.000 0.268 288 T C -0.478 174.272 174.700 0.084 0.000 1.037 288 T CA 1.470 63.588 62.100 0.030 0.000 1.144 288 T CB -1.045 67.836 68.868 0.022 0.000 0.864 288 T HN 0.467 nan 8.240 nan 0.000 0.444 289 P HA 0.030 nan 4.420 nan 0.000 0.228 289 P C 1.473 178.823 177.300 0.083 0.000 1.151 289 P CA 0.631 63.787 63.100 0.094 0.000 0.770 289 P CB -0.321 31.394 31.700 0.024 0.000 0.786 290 L N 0.442 121.680 121.223 0.024 0.000 2.043 290 L HA -0.220 4.130 4.340 0.017 0.000 0.212 290 L C 2.822 179.669 176.870 -0.039 0.000 1.075 290 L CA 2.335 57.163 54.840 -0.020 0.000 0.752 290 L CB -1.109 40.920 42.059 -0.051 0.000 0.891 290 L HN 0.172 nan 8.230 nan 0.000 0.432 291 S N -0.669 114.988 115.700 -0.071 0.000 2.357 291 S HA -0.113 4.368 4.470 0.017 0.000 0.221 291 S C 1.849 176.325 174.600 -0.207 0.000 1.031 291 S CA 0.655 58.746 58.200 -0.182 0.000 0.982 291 S CB -0.865 62.147 63.200 -0.313 0.000 0.853 291 S HN 0.247 nan 8.310 nan 0.000 0.458 292 F N 1.896 121.770 119.950 -0.126 0.000 2.216 292 F HA 0.160 4.698 4.527 0.019 0.000 0.300 292 F C 2.492 178.225 175.800 -0.113 0.000 1.085 292 F CA 1.082 58.994 58.000 -0.147 0.000 1.326 292 F CB -0.585 38.288 39.000 -0.211 0.000 1.027 292 F HN 0.161 nan 8.300 nan 0.000 0.497 293 M N -0.995 118.654 119.600 0.082 0.000 2.562 293 M HA -0.079 4.412 4.480 0.017 0.000 0.257 293 M C 1.175 177.472 176.300 -0.005 0.000 1.099 293 M CA 0.911 56.228 55.300 0.028 0.000 1.099 293 M CB -0.215 32.394 32.600 0.015 0.000 1.427 293 M HN 0.058 nan 8.290 nan 0.000 0.489 294 N N -0.565 118.118 118.700 -0.029 0.000 2.210 294 N HA 0.138 4.888 4.740 0.017 0.000 0.203 294 N C -0.459 175.019 175.510 -0.054 0.000 1.175 294 N CA 0.326 53.350 53.050 -0.042 0.000 0.894 294 N CB 0.809 39.265 38.487 -0.053 0.000 1.041 294 N HN -0.004 nan 8.380 nan 0.000 0.506 295 M N 1.904 121.459 119.600 -0.075 0.000 2.065 295 M HA 0.455 4.945 4.480 0.017 0.000 0.308 295 M C -2.624 173.634 176.300 -0.071 0.000 0.939 295 M CA -2.063 53.187 55.300 -0.083 0.000 0.890 295 M CB 0.848 33.370 32.600 -0.129 0.000 1.383 295 M HN -0.175 nan 8.290 nan 0.000 0.381 296 P HA 0.280 nan 4.420 nan 0.000 0.269 296 P C -0.233 177.052 177.300 -0.025 0.000 1.209 296 P CA -0.179 62.905 63.100 -0.026 0.000 0.776 296 P CB 0.583 32.269 31.700 -0.025 0.000 0.876 297 I N -0.939 119.624 120.570 -0.012 0.000 3.205 297 I HA 0.439 4.619 4.170 0.017 0.000 0.310 297 I C 0.591 176.711 176.117 0.005 0.000 1.089 297 I CA -1.081 60.220 61.300 0.002 0.000 1.023 297 I CB 0.839 38.841 38.000 0.004 0.000 1.269 297 I HN 0.250 nan 8.210 nan 0.000 0.512 298 L N -1.002 120.236 121.223 0.026 0.000 4.937 298 L HA -0.254 4.097 4.340 0.017 0.000 0.422 298 L C 1.520 178.367 176.870 -0.039 0.000 1.059 298 L CA 0.713 55.564 54.840 0.019 0.000 1.111 298 L CB -2.475 39.596 42.059 0.021 0.000 2.033 298 L HN 0.977 nan 8.230 nan 0.000 0.708 299 T N -1.208 113.281 114.554 -0.108 0.000 2.737 299 T HA -0.205 4.156 4.350 0.017 0.000 0.269 299 T C 0.970 175.366 174.700 -0.506 0.000 1.040 299 T CA 2.287 64.177 62.100 -0.350 0.000 1.142 299 T CB -0.277 68.262 68.868 -0.549 0.000 0.861 299 T HN 0.450 nan 8.240 nan 0.000 0.456 300 Y N -0.044 120.257 120.300 0.003 0.000 2.756 300 Y HA 0.479 5.039 4.550 0.017 0.000 0.300 300 Y C 1.442 177.342 175.900 0.000 0.000 1.113 300 Y CA -0.950 57.150 58.100 0.001 0.000 1.291 300 Y CB -0.575 37.886 38.460 0.002 0.000 1.175 300 Y HN 0.149 nan 8.280 nan 0.000 0.534 301 I N 0.296 120.904 120.570 0.063 0.000 2.315 301 I HA -0.356 3.825 4.170 0.017 0.000 0.251 301 I C 1.796 177.936 176.117 0.038 0.000 1.125 301 I CA 1.656 62.985 61.300 0.049 0.000 1.392 301 I CB 0.110 38.122 38.000 0.019 0.000 1.065 301 I HN 0.239 nan 8.210 nan 0.000 0.424 302 K N 0.342 120.759 120.400 0.028 0.000 2.362 302 K HA -0.132 4.199 4.320 0.017 0.000 0.200 302 K C 1.336 177.958 176.600 0.037 0.000 1.046 302 K CA 0.872 57.168 56.287 0.016 0.000 0.952 302 K CB -0.029 32.474 32.500 0.004 0.000 0.753 302 K HN 0.471 nan 8.250 nan 0.000 0.466 303 E N 0.479 120.723 120.200 0.073 0.000 2.476 303 E HA 0.040 4.401 4.350 0.017 0.000 0.191 303 E C 1.324 177.949 176.600 0.042 0.000 1.064 303 E CA -0.069 56.369 56.400 0.064 0.000 0.866 303 E CB 0.180 29.935 29.700 0.092 0.000 0.952 303 E HN 0.285 nan 8.360 nan 0.000 0.492 304 I N 0.367 120.961 120.570 0.039 0.000 2.286 304 I HA -0.134 4.046 4.170 0.017 0.000 0.245 304 I C 1.599 177.726 176.117 0.016 0.000 1.104 304 I CA 0.205 61.522 61.300 0.029 0.000 1.397 304 I CB 0.001 38.021 38.000 0.032 0.000 1.072 304 I HN -0.034 nan 8.210 nan 0.000 0.417 305 S N 1.927 117.634 115.700 0.011 0.000 2.566 305 S HA 0.038 4.518 4.470 0.017 0.000 0.280 305 S C -1.143 173.459 174.600 0.004 0.000 1.343 305 S CA -1.032 57.169 58.200 0.002 0.000 1.036 305 S CB 0.547 63.745 63.200 -0.003 0.000 0.866 305 S HN 0.105 nan 8.310 nan 0.000 0.526 306 P HA -0.008 nan 4.420 nan 0.000 0.239 306 P C -0.243 177.046 177.300 -0.019 0.000 1.184 306 P CA 0.333 63.429 63.100 -0.006 0.000 0.760 306 P CB 0.030 31.729 31.700 -0.001 0.000 0.884 307 R N 1.987 122.477 120.500 -0.017 0.000 2.490 307 R HA 0.265 4.615 4.340 0.017 0.000 0.280 307 R C -1.994 174.278 176.300 -0.046 0.000 1.077 307 R CA -1.790 54.288 56.100 -0.037 0.000 1.065 307 R CB -0.120 30.175 30.300 -0.008 0.000 1.003 307 R HN 0.176 nan 8.270 nan 0.000 0.470 308 P HA 0.143 nan 4.420 nan 0.000 0.278 308 P C -0.689 176.697 177.300 0.144 0.000 1.238 308 P CA 0.085 63.141 63.100 -0.073 0.000 0.794 308 P CB 0.957 32.390 31.700 -0.444 0.000 0.955 309 I N 2.727 123.385 120.570 0.147 0.000 2.498 309 I HA 0.337 4.517 4.170 0.017 0.000 0.290 309 I C -0.367 175.729 176.117 -0.036 0.000 1.032 309 I CA -1.039 60.317 61.300 0.094 0.000 1.073 309 I CB 2.174 40.209 38.000 0.059 0.000 1.251 309 I HN 0.157 nan 8.210 nan 0.000 0.426 310 L N 7.817 128.843 121.223 -0.328 0.000 2.353 310 L HA 0.539 4.889 4.340 0.017 0.000 0.270 310 L C -1.393 175.310 176.870 -0.278 0.000 1.003 310 L CA -0.278 54.269 54.840 -0.489 0.000 0.862 310 L CB 1.064 42.370 42.059 -1.256 0.000 1.221 310 L HN 0.406 nan 8.230 nan 0.000 0.430 311 L N 6.267 127.426 121.223 -0.107 0.000 2.264 311 L HA 0.510 4.860 4.340 0.017 0.000 0.289 311 L C -0.185 176.656 176.870 -0.049 0.000 1.044 311 L CA 0.145 54.966 54.840 -0.032 0.000 0.807 311 L CB 1.018 43.115 42.059 0.063 0.000 1.192 311 L HN 0.460 nan 8.230 nan 0.000 0.425 312 I N 2.612 123.153 120.570 -0.048 0.000 2.412 312 I HA 0.469 4.649 4.170 0.017 0.000 0.296 312 I C -0.603 175.509 176.117 -0.008 0.000 0.987 312 I CA -0.610 60.658 61.300 -0.052 0.000 1.180 312 I CB 1.570 39.513 38.000 -0.096 0.000 1.340 312 I HN 0.621 nan 8.210 nan 0.000 0.455 313 H N 2.253 121.286 119.070 -0.061 0.000 3.079 313 H HA 0.450 5.016 4.556 0.017 0.000 0.356 313 H C -0.172 175.125 175.328 -0.051 0.000 1.221 313 H CA -0.529 55.491 56.048 -0.047 0.000 1.185 313 H CB 1.989 31.728 29.762 -0.038 0.000 1.882 313 H HN 0.730 nan 8.280 nan 0.000 0.543 314 G N 1.400 110.285 108.800 0.142 0.000 2.442 314 G HA2 0.025 3.996 3.960 0.017 0.000 0.249 314 G HA3 0.025 3.996 3.960 0.017 0.000 0.249 314 G C 0.736 175.703 174.900 0.112 0.000 1.263 314 G CA -0.107 45.048 45.100 0.092 0.000 0.846 314 G HN 0.857 nan 8.290 nan 0.000 0.555 315 E N 1.671 121.897 120.200 0.043 0.000 2.085 315 E HA -0.148 4.212 4.350 0.017 0.000 0.194 315 E C 1.652 178.263 176.600 0.018 0.000 0.994 315 E CA 0.818 57.228 56.400 0.015 0.000 0.801 315 E CB 0.029 29.729 29.700 0.000 0.000 0.743 315 E HN 0.575 nan 8.360 nan 0.000 0.453 316 R N 0.095 120.615 120.500 0.033 0.000 2.515 316 R HA 0.312 4.662 4.340 0.017 0.000 0.294 316 R C -0.206 176.134 176.300 0.066 0.000 1.021 316 R CA -0.051 56.070 56.100 0.036 0.000 1.081 316 R CB 0.964 31.282 30.300 0.030 0.000 1.263 316 R HN 0.002 nan 8.270 nan 0.000 0.557 317 A N 1.657 124.533 122.820 0.094 0.000 2.366 317 A HA 0.070 4.400 4.320 0.017 0.000 0.272 317 A C 1.181 178.793 177.584 0.046 0.000 1.135 317 A CA -0.540 51.586 52.037 0.148 0.000 0.804 317 A CB 0.161 19.326 19.000 0.275 0.000 1.064 317 A HN 0.489 nan 8.150 nan 0.000 0.499 318 H N 1.951 121.004 119.070 -0.029 0.000 2.457 318 H HA -0.117 4.450 4.556 0.019 0.000 0.297 318 H C 1.216 176.450 175.328 -0.157 0.000 1.092 318 H CA 1.848 57.785 56.048 -0.184 0.000 1.309 318 H CB -0.432 29.019 29.762 -0.518 0.000 1.382 318 H HN 0.595 nan 8.280 nan 0.000 0.535 319 S N 0.317 115.490 115.700 -0.879 0.000 2.605 319 S HA 0.106 4.586 4.470 0.017 0.000 0.217 319 S C 1.929 176.234 174.600 -0.491 0.000 0.958 319 S CA -0.209 57.608 58.200 -0.637 0.000 0.919 319 S CB 0.093 63.018 63.200 -0.460 0.000 0.780 319 S HN 0.339 nan 8.310 nan 0.000 0.507 320 R N 1.234 121.421 120.500 -0.523 0.000 2.103 320 R HA -0.219 4.131 4.340 0.017 0.000 0.242 320 R C 2.129 178.027 176.300 -0.670 0.000 1.142 320 R CA 2.116 57.654 56.100 -0.937 0.000 0.960 320 R CB -0.645 29.430 30.300 -0.375 0.000 0.858 320 R HN 0.772 nan 8.270 nan 0.000 0.439 321 Y N -1.512 118.512 120.300 -0.460 0.000 2.384 321 Y HA -0.133 4.427 4.550 0.016 0.000 0.289 321 Y C 1.435 177.128 175.900 -0.345 0.000 1.152 321 Y CA 0.659 58.525 58.100 -0.390 0.000 1.258 321 Y CB -0.801 37.410 38.460 -0.415 0.000 0.979 321 Y HN -0.070 nan 8.280 nan 0.000 0.549 322 F N 0.718 120.255 119.950 -0.689 0.000 2.146 322 F HA -0.132 4.404 4.527 0.016 0.000 0.298 322 F C 2.585 178.301 175.800 -0.140 0.000 1.096 322 F CA 1.709 59.468 58.000 -0.402 0.000 1.275 322 F CB -0.820 37.919 39.000 -0.436 0.000 1.008 322 F HN 0.068 nan 8.300 nan 0.000 0.480 323 S N -0.457 115.260 115.700 0.028 0.000 2.383 323 S HA -0.152 4.328 4.470 0.017 0.000 0.227 323 S C 1.879 176.521 174.600 0.070 0.000 1.026 323 S CA 1.126 59.381 58.200 0.092 0.000 0.981 323 S CB -0.317 62.959 63.200 0.127 0.000 0.818 323 S HN 0.433 nan 8.310 nan 0.000 0.472 324 E N 0.707 120.903 120.200 -0.007 0.000 2.077 324 E HA -0.117 4.243 4.350 0.017 0.000 0.193 324 E C 2.117 178.785 176.600 0.114 0.000 0.989 324 E CA 1.499 57.925 56.400 0.043 0.000 0.800 324 E CB -0.333 29.362 29.700 -0.008 0.000 0.746 324 E HN 0.374 nan 8.360 nan 0.000 0.452 325 T N 0.958 115.566 114.554 0.090 0.000 2.674 325 T HA -0.162 4.198 4.350 0.017 0.000 0.265 325 T C 2.045 176.805 174.700 0.101 0.000 1.039 325 T CA 1.355 63.511 62.100 0.094 0.000 1.150 325 T CB -0.303 68.631 68.868 0.109 0.000 0.864 325 T HN 0.270 nan 8.240 nan 0.000 0.427 326 A N 0.524 123.417 122.820 0.122 0.000 1.908 326 A HA -0.142 4.188 4.320 0.017 0.000 0.218 326 A C 2.103 179.749 177.584 0.104 0.000 1.181 326 A CA 1.834 53.936 52.037 0.107 0.000 0.627 326 A CB -1.104 17.970 19.000 0.124 0.000 0.818 326 A HN 0.621 nan 8.150 nan 0.000 0.445 327 Y N 0.629 120.942 120.300 0.022 0.000 2.128 327 Y HA -0.124 4.437 4.550 0.017 0.000 0.284 327 Y C 2.603 178.508 175.900 0.008 0.000 1.154 327 Y CA 1.415 59.522 58.100 0.011 0.000 1.149 327 Y CB -0.532 37.930 38.460 0.003 0.000 0.976 327 Y HN 0.296 nan 8.280 nan 0.000 0.505 328 A N 0.071 122.898 122.820 0.012 0.000 2.015 328 A HA -0.003 4.328 4.320 0.017 0.000 0.219 328 A C 2.306 179.826 177.584 -0.106 0.000 1.163 328 A CA 1.533 53.525 52.037 -0.075 0.000 0.646 328 A CB -1.246 17.773 19.000 0.033 0.000 0.806 328 A HN 0.589 nan 8.150 nan 0.000 0.448 329 A N -0.443 122.340 122.820 -0.063 0.000 2.021 329 A HA 0.556 4.886 4.320 0.017 0.000 0.216 329 A C 1.552 179.090 177.584 -0.077 0.000 1.163 329 A CA 0.898 52.902 52.037 -0.055 0.000 0.676 329 A CB -0.718 18.270 19.000 -0.020 0.000 0.818 329 A HN 0.885 nan 8.150 nan 0.000 0.453 330 A N -0.440 122.316 122.820 -0.107 0.000 2.310 330 A HA 0.645 4.975 4.320 0.017 0.000 0.260 330 A C 0.490 177.990 177.584 -0.141 0.000 1.112 330 A CA 0.260 52.235 52.037 -0.103 0.000 0.804 330 A CB -0.015 18.929 19.000 -0.093 0.000 1.081 330 A HN 1.302 nan 8.150 nan 0.000 0.499 331 A N -0.307 122.456 122.820 -0.095 0.000 2.350 331 A HA 0.656 4.986 4.320 0.017 0.000 0.318 331 A C -0.201 177.338 177.584 -0.075 0.000 1.132 331 A CA -0.693 51.292 52.037 -0.085 0.000 0.811 331 A CB 0.535 19.508 19.000 -0.044 0.000 1.313 331 A HN 0.777 nan 8.150 nan 0.000 0.454 332 E N 1.573 121.737 120.200 -0.061 0.000 2.398 332 E HA 0.226 4.587 4.350 0.017 0.000 0.263 332 E C -2.227 174.366 176.600 -0.012 0.000 1.046 332 E CA -1.218 55.165 56.400 -0.028 0.000 0.908 332 E CB 0.248 29.941 29.700 -0.013 0.000 0.963 332 E HN 0.406 nan 8.360 nan 0.000 0.431 333 P HA 0.137 nan 4.420 nan 0.000 0.281 333 P C -0.767 176.555 177.300 0.037 0.000 1.252 333 P CA -0.107 63.006 63.100 0.021 0.000 0.778 333 P CB 0.565 32.273 31.700 0.013 0.000 0.895 334 K N 1.250 121.693 120.400 0.071 0.000 2.532 334 K HA 0.672 5.003 4.320 0.017 0.000 0.265 334 K C -1.409 175.347 176.600 0.260 0.000 0.948 334 K CA -0.948 55.412 56.287 0.122 0.000 0.842 334 K CB 2.692 35.197 32.500 0.009 0.000 1.392 334 K HN 0.380 nan 8.250 nan 0.000 0.436 335 E N 2.150 122.506 120.200 0.260 0.000 2.321 335 E HA 0.294 4.654 4.350 0.017 0.000 0.278 335 E C -1.975 174.633 176.600 0.013 0.000 0.902 335 E CA -0.989 55.510 56.400 0.165 0.000 0.758 335 E CB 1.911 31.649 29.700 0.063 0.000 1.213 335 E HN 0.538 nan 8.360 nan 0.000 0.426 336 L N 5.625 126.695 121.223 -0.254 0.000 2.276 336 L HA 0.426 4.776 4.340 0.017 0.000 0.286 336 L C -1.734 175.012 176.870 -0.207 0.000 1.024 336 L CA -0.676 53.970 54.840 -0.324 0.000 0.826 336 L CB 1.131 42.772 42.059 -0.697 0.000 1.211 336 L HN 0.531 nan 8.230 nan 0.000 0.422 337 L N 6.788 127.935 121.223 -0.128 0.000 2.262 337 L HA 0.544 4.894 4.340 0.017 0.000 0.288 337 L C -0.905 175.926 176.870 -0.066 0.000 1.035 337 L CA -0.073 54.709 54.840 -0.096 0.000 0.820 337 L CB 0.769 42.771 42.059 -0.095 0.000 1.204 337 L HN 0.414 nan 8.230 nan 0.000 0.424 338 I N 6.575 127.108 120.570 -0.062 0.000 2.321 338 I HA 0.243 4.423 4.170 0.017 0.000 0.291 338 I C -0.163 175.937 176.117 -0.028 0.000 0.998 338 I CA -0.531 60.749 61.300 -0.033 0.000 1.227 338 I CB 1.559 39.531 38.000 -0.046 0.000 1.368 338 I HN 0.215 nan 8.210 nan 0.000 0.466 339 V N 9.415 129.318 119.914 -0.018 0.000 2.389 339 V HA 0.188 4.318 4.120 0.017 0.000 0.264 339 V C -1.821 174.265 176.094 -0.014 0.000 1.049 339 V CA -1.494 60.792 62.300 -0.025 0.000 0.932 339 V CB 0.769 32.569 31.823 -0.038 0.000 1.011 339 V HN 0.586 nan 8.190 nan 0.000 0.475 340 P HA 0.061 nan 4.420 nan 0.000 0.265 340 P C 1.051 178.348 177.300 -0.005 0.000 1.193 340 P CA 1.208 64.302 63.100 -0.009 0.000 0.765 340 P CB 0.815 32.509 31.700 -0.010 0.000 0.823 341 G N 1.914 110.714 108.800 -0.000 0.000 2.228 341 G HA2 -0.279 3.691 3.960 0.017 0.000 0.270 341 G HA3 -0.279 3.691 3.960 0.017 0.000 0.270 341 G C 0.463 175.367 174.900 0.007 0.000 0.976 341 G CA 0.347 45.449 45.100 0.004 0.000 0.636 341 G HN 0.930 nan 8.290 nan 0.000 0.542 342 A N 0.241 123.064 122.820 0.005 0.000 2.388 342 A HA 0.756 5.086 4.320 0.017 0.000 0.257 342 A C 0.950 178.547 177.584 0.022 0.000 1.095 342 A CA 0.971 53.010 52.037 0.003 0.000 0.791 342 A CB 0.549 19.540 19.000 -0.015 0.000 1.029 342 A HN 1.836 nan 8.150 nan 0.000 0.489 343 S N 0.974 116.685 115.700 0.018 0.000 2.666 343 S HA 0.249 4.729 4.470 0.017 0.000 0.279 343 S C 1.149 175.778 174.600 0.049 0.000 1.149 343 S CA 0.189 58.419 58.200 0.051 0.000 1.020 343 S CB 0.141 63.362 63.200 0.035 0.000 1.127 343 S HN 0.837 nan 8.310 nan 0.000 0.537 344 H N -0.173 118.896 119.070 -0.001 0.000 2.284 344 H HA 0.020 4.585 4.556 0.015 0.000 0.304 344 H C 1.831 177.026 175.328 -0.221 0.000 1.069 344 H CA 2.081 58.109 56.048 -0.033 0.000 1.327 344 H CB -0.465 29.368 29.762 0.117 0.000 1.387 344 H HN 0.383 nan 8.280 nan 0.000 0.498 345 V N 1.794 121.559 119.914 -0.248 0.000 2.867 345 V HA -0.177 3.953 4.120 0.017 0.000 0.260 345 V C 1.962 177.861 176.094 -0.326 0.000 1.099 345 V CA 1.688 63.616 62.300 -0.621 0.000 1.122 345 V CB -0.496 31.048 31.823 -0.464 0.000 0.708 345 V HN 0.370 nan 8.190 nan 0.000 0.490 346 D N 0.192 120.498 120.400 -0.157 0.000 2.149 346 D HA -0.135 4.516 4.640 0.017 0.000 0.198 346 D C 1.600 177.870 176.300 -0.049 0.000 0.990 346 D CA 1.155 55.114 54.000 -0.068 0.000 0.839 346 D CB -0.090 40.684 40.800 -0.044 0.000 0.948 346 D HN 0.316 nan 8.370 nan 0.000 0.460 347 L N 0.067 121.243 121.223 -0.078 0.000 2.627 347 L HA -0.013 4.337 4.340 0.017 0.000 0.233 347 L C 1.281 178.273 176.870 0.203 0.000 1.144 347 L CA 0.375 55.213 54.840 -0.003 0.000 0.892 347 L CB -0.364 41.649 42.059 -0.077 0.000 1.039 347 L HN 0.029 nan 8.230 nan 0.000 0.442 348 Y N 0.206 120.450 120.300 -0.094 0.000 2.231 348 Y HA -0.076 4.484 4.550 0.017 0.000 0.294 348 Y C 1.996 177.938 175.900 0.070 0.000 1.120 348 Y CA 1.072 59.107 58.100 -0.108 0.000 1.141 348 Y CB 0.038 38.188 38.460 -0.516 0.000 1.022 348 Y HN 0.422 nan 8.280 nan 0.000 0.523 349 D N -2.297 118.239 120.400 0.227 0.000 2.490 349 D HA 0.065 4.715 4.640 0.017 0.000 0.246 349 D C 0.100 176.482 176.300 0.137 0.000 1.196 349 D CA -0.110 54.016 54.000 0.210 0.000 0.812 349 D CB -0.433 40.559 40.800 0.320 0.000 1.191 349 D HN 0.012 nan 8.370 nan 0.000 0.531 350 R N 1.383 121.937 120.500 0.091 0.000 2.291 350 R HA 0.288 4.638 4.340 0.017 0.000 0.333 350 R C 1.009 177.340 176.300 0.052 0.000 1.082 350 R CA -0.138 56.000 56.100 0.062 0.000 0.948 350 R CB 1.008 31.329 30.300 0.035 0.000 1.009 350 R HN 0.127 nan 8.270 nan 0.000 0.460 351 L N 2.451 123.726 121.223 0.086 0.000 2.622 351 L HA -0.114 4.236 4.340 0.017 0.000 0.233 351 L C 1.240 178.159 176.870 0.082 0.000 1.156 351 L CA 0.836 55.751 54.840 0.125 0.000 0.866 351 L CB -0.256 41.859 42.059 0.094 0.000 0.980 351 L HN 0.675 nan 8.230 nan 0.000 0.448 352 D N -1.647 118.780 120.400 0.046 0.000 2.369 352 D HA -0.033 4.617 4.640 0.017 0.000 0.211 352 D C 1.831 178.135 176.300 0.007 0.000 1.077 352 D CA 0.015 54.033 54.000 0.030 0.000 0.842 352 D CB 0.377 41.194 40.800 0.028 0.000 0.947 352 D HN 0.134 nan 8.370 nan 0.000 0.509 353 R N 0.109 120.601 120.500 -0.014 0.000 2.350 353 R HA 0.340 4.690 4.340 0.017 0.000 0.199 353 R C 0.756 176.994 176.300 -0.105 0.000 0.876 353 R CA -0.152 55.922 56.100 -0.043 0.000 1.062 353 R CB 0.622 30.901 30.300 -0.034 0.000 1.263 353 R HN 0.151 nan 8.270 nan 0.000 0.641 354 I N 5.779 126.241 120.570 -0.180 0.000 2.587 354 I HA 0.029 4.210 4.170 0.017 0.000 0.284 354 I C -1.591 174.287 176.117 -0.399 0.000 1.134 354 I CA -1.149 59.902 61.300 -0.415 0.000 1.410 354 I CB 0.796 38.277 38.000 -0.864 0.000 1.392 354 I HN -0.190 nan 8.210 nan 0.000 0.545 355 P HA 0.023 nan 4.420 nan 0.000 0.226 355 P C 0.621 177.845 177.300 -0.126 0.000 1.783 355 P CA -0.029 62.978 63.100 -0.155 0.000 0.980 355 P CB -0.160 31.476 31.700 -0.108 0.000 1.967 356 F N 1.062 120.986 119.950 -0.044 0.000 2.250 356 F HA -0.164 4.372 4.527 0.016 0.000 0.301 356 F C 1.990 177.809 175.800 0.032 0.000 1.077 356 F CA 1.423 59.407 58.000 -0.026 0.000 1.348 356 F CB -0.719 38.240 39.000 -0.069 0.000 1.040 356 F HN 0.146 nan 8.300 nan 0.000 0.509 357 D N -0.373 120.143 120.400 0.194 0.000 2.117 357 D HA -0.137 4.513 4.640 0.017 0.000 0.197 357 D C 2.437 178.815 176.300 0.131 0.000 0.987 357 D CA 0.886 54.974 54.000 0.147 0.000 0.829 357 D CB -0.157 40.702 40.800 0.098 0.000 0.961 357 D HN 0.135 nan 8.370 nan 0.000 0.460 358 R N 0.579 121.131 120.500 0.087 0.000 2.090 358 R HA 0.032 4.382 4.340 0.017 0.000 0.228 358 R C 2.551 178.908 176.300 0.094 0.000 1.110 358 R CA 0.233 56.374 56.100 0.069 0.000 0.973 358 R CB -0.737 29.568 30.300 0.008 0.000 0.869 358 R HN 0.330 nan 8.270 nan 0.000 0.440 359 I N 0.445 121.070 120.570 0.091 0.000 2.179 359 I HA -0.254 3.926 4.170 0.017 0.000 0.242 359 I C 2.470 178.743 176.117 0.259 0.000 1.088 359 I CA 1.459 62.829 61.300 0.117 0.000 1.357 359 I CB -0.482 37.638 38.000 0.199 0.000 1.051 359 I HN 0.066 nan 8.210 nan 0.000 0.409 360 A N 0.984 123.992 122.820 0.313 0.000 1.902 360 A HA -0.109 4.221 4.320 0.017 0.000 0.217 360 A C 2.441 180.250 177.584 0.375 0.000 1.181 360 A CA 1.862 54.142 52.037 0.406 0.000 0.623 360 A CB -1.409 17.831 19.000 0.400 0.000 0.818 360 A HN 0.469 nan 8.150 nan 0.000 0.443 361 G N -1.241 107.710 108.800 0.252 0.000 2.418 361 G HA2 -0.212 3.759 3.960 0.017 0.000 0.217 361 G HA3 -0.212 3.759 3.960 0.017 0.000 0.217 361 G C 1.444 176.441 174.900 0.161 0.000 1.158 361 G CA 1.119 46.329 45.100 0.184 0.000 0.771 361 G HN 0.482 nan 8.290 nan 0.000 0.545 362 F N 0.960 120.905 119.950 -0.009 0.000 2.069 362 F HA -0.014 4.524 4.527 0.018 0.000 0.298 362 F C 2.244 178.018 175.800 -0.044 0.000 1.113 362 F CA 1.387 59.335 58.000 -0.086 0.000 1.214 362 F CB -0.286 38.562 39.000 -0.254 0.000 0.978 362 F HN 0.109 nan 8.300 nan 0.000 0.474 363 F N 0.832 120.894 119.950 0.187 0.000 2.234 363 F HA -0.132 4.404 4.527 0.016 0.000 0.299 363 F C 2.391 178.307 175.800 0.194 0.000 1.087 363 F CA 1.309 59.346 58.000 0.061 0.000 1.340 363 F CB -1.076 37.826 39.000 -0.164 0.000 1.031 363 F HN -0.001 nan 8.300 nan 0.000 0.500 364 D N 0.113 120.795 120.400 0.470 0.000 2.123 364 D HA -0.206 4.444 4.640 0.017 0.000 0.196 364 D C 2.209 178.565 176.300 0.093 0.000 0.992 364 D CA 1.358 55.553 54.000 0.325 0.000 0.833 364 D CB -0.308 40.627 40.800 0.225 0.000 0.954 364 D HN 0.411 nan 8.370 nan 0.000 0.455 365 E N -0.238 119.920 120.200 -0.070 0.000 2.046 365 E HA -0.156 4.205 4.350 0.017 0.000 0.190 365 E C 1.603 178.012 176.600 -0.319 0.000 0.982 365 E CA 0.783 57.023 56.400 -0.266 0.000 0.800 365 E CB 0.118 29.523 29.700 -0.491 0.000 0.756 365 E HN 0.368 nan 8.360 nan 0.000 0.449 366 H N -0.785 118.196 119.070 -0.148 0.000 2.548 366 H HA 0.116 4.682 4.556 0.017 0.000 0.265 366 H C 0.239 175.556 175.328 -0.018 0.000 0.969 366 H CA 0.211 56.163 56.048 -0.159 0.000 1.155 366 H CB 0.332 29.844 29.762 -0.416 0.000 1.394 366 H HN 0.098 nan 8.280 nan 0.000 0.570 367 L N 0.000 121.318 121.223 0.158 0.000 2.949 367 L HA 0.000 4.350 4.340 0.017 0.000 0.249 367 L CA 0.000 54.948 54.840 0.180 0.000 0.813 367 L CB 0.000 42.232 42.059 0.288 0.000 0.961 367 L HN 0.000 nan 8.230 nan 0.000 0.502