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 2p8e_1_A DATA FIRST_RESID 4 DATA SEQUENCE FLDKPKTEKH NAHGAGNGLR YGLSSMQGWR VEMEDAHTAV VGIPHGLEDW DATA SEQUENCE SFFAVYDGHA GSRVANYCST HLLEHITTNE DFRXXXXXXX XXXXSVENVK DATA SEQUENCE NGIRTGFLKI DEYMRNFSDL RXXXDRSGST AVGVMISPKH IYFINCGDSR DATA SEQUENCE AVLYRNGQVC FSTQDHKPCN PREKERIQNA GGSVMIQRVN GSLAVSRALG DATA SEQUENCE DYDYKCVDGK GPTEQLVSPE PEVYEILRAE EDEFIILAXD GIWDVMSNEE DATA SEQUENCE LCEYVKSRLE VSDDLENVCN WVVDTCLHKG SRDNMSIVLV CF 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.904 175.800 0.174 0.000 0.967 4 F CA 0.000 58.091 58.000 0.151 0.000 1.383 4 F CB 0.000 39.073 39.000 0.121 0.000 1.145 5 L N 2.077 123.558 121.223 0.430 0.000 2.479 5 L HA 0.303 4.642 4.340 -0.001 0.000 0.248 5 L C 1.189 178.306 176.870 0.411 0.000 1.205 5 L CA 0.487 55.512 54.840 0.308 0.000 0.817 5 L CB 0.440 42.615 42.059 0.194 0.000 1.162 5 L HN 0.579 nan 8.230 nan 0.000 0.486 6 D N -0.089 120.473 120.400 0.270 0.000 2.354 6 D HA 0.084 4.724 4.640 -0.001 0.000 0.209 6 D C 0.280 176.756 176.300 0.293 0.000 1.015 6 D CA 0.761 54.940 54.000 0.299 0.000 0.867 6 D CB 0.447 41.349 40.800 0.169 0.000 0.933 6 D HN 0.237 nan 8.370 nan 0.000 0.520 7 K N 0.826 121.256 120.400 0.051 0.000 2.550 7 K HA 0.264 4.583 4.320 -0.001 0.000 0.252 7 K C -2.931 173.366 176.600 -0.505 0.000 0.943 7 K CA -1.690 54.425 56.287 -0.287 0.000 0.806 7 K CB 2.791 35.211 32.500 -0.135 0.000 1.289 7 K HN -0.212 nan 8.250 nan 0.000 0.435 8 P HA 0.131 nan 4.420 nan 0.000 0.275 8 P C -1.209 175.879 177.300 -0.354 0.000 1.228 8 P CA -0.319 62.316 63.100 -0.775 0.000 0.786 8 P CB 0.728 31.711 31.700 -1.195 0.000 0.927 9 K N 1.270 121.553 120.400 -0.195 0.000 2.273 9 K HA 0.186 4.506 4.320 -0.001 0.000 0.287 9 K C 1.011 177.561 176.600 -0.084 0.000 1.089 9 K CA -0.043 56.182 56.287 -0.103 0.000 0.909 9 K CB 0.130 32.604 32.500 -0.043 0.000 1.123 9 K HN 0.484 nan 8.250 nan 0.000 0.473 10 T N -1.151 113.356 114.554 -0.079 0.000 3.086 10 T HA -0.023 4.327 4.350 -0.001 0.000 0.250 10 T C 0.577 175.273 174.700 -0.007 0.000 1.074 10 T CA -0.398 61.674 62.100 -0.046 0.000 0.988 10 T CB 0.008 68.847 68.868 -0.048 0.000 0.988 10 T HN 0.561 nan 8.240 nan 0.000 0.530 11 E N 2.301 122.499 120.200 -0.003 0.000 2.465 11 E HA 0.039 4.389 4.350 -0.001 0.000 0.260 11 E C -0.490 176.133 176.600 0.037 0.000 0.980 11 E CA -0.081 56.329 56.400 0.018 0.000 0.927 11 E CB 0.450 30.161 29.700 0.019 0.000 0.934 11 E HN 0.149 nan 8.360 nan 0.000 0.459 12 K N 3.370 123.796 120.400 0.044 0.000 2.138 12 K HA 0.234 4.554 4.320 -0.001 0.000 0.263 12 K C -0.635 176.029 176.600 0.107 0.000 0.965 12 K CA -0.838 55.483 56.287 0.056 0.000 0.868 12 K CB 1.357 33.867 32.500 0.016 0.000 1.083 12 K HN 0.565 nan 8.250 nan 0.000 0.443 13 H N 1.088 120.170 119.070 0.021 0.000 2.459 13 H HA 0.394 4.949 4.556 -0.001 0.000 0.332 13 H C -1.040 174.293 175.328 0.008 0.000 1.094 13 H CA -0.271 55.795 56.048 0.031 0.000 1.224 13 H CB 0.723 30.526 29.762 0.069 0.000 1.449 13 H HN 0.571 nan 8.280 nan 0.000 0.484 14 N N 2.451 120.843 118.700 -0.513 0.000 2.265 14 N HA 0.729 5.468 4.740 -0.001 0.000 0.300 14 N C -1.621 173.611 175.510 -0.463 0.000 1.148 14 N CA -0.665 52.154 53.050 -0.385 0.000 0.772 14 N CB 2.179 40.554 38.487 -0.187 0.000 1.434 14 N HN 0.725 nan 8.380 nan 0.000 0.481 15 A N 0.731 123.385 122.820 -0.277 0.000 2.594 15 A HA 0.704 5.023 4.320 -0.001 0.000 0.291 15 A C -1.705 175.790 177.584 -0.148 0.000 1.105 15 A CA -0.585 51.344 52.037 -0.179 0.000 0.694 15 A CB 1.440 20.410 19.000 -0.050 0.000 1.291 15 A HN 0.857 nan 8.150 nan 0.000 0.410 16 H N -1.218 117.669 119.070 -0.304 0.000 2.981 16 H HA 0.804 5.360 4.556 0.000 0.000 0.327 16 H C -0.440 174.361 175.328 -0.878 0.000 1.342 16 H CA -0.422 55.185 56.048 -0.735 0.000 1.123 16 H CB 1.213 30.699 29.762 -0.460 0.000 1.851 16 H HN 1.844 nan 8.280 nan 0.000 0.531 17 G N -0.673 107.509 108.800 -1.029 0.000 2.441 17 G HA2 0.643 4.603 3.960 -0.001 0.000 0.294 17 G HA3 0.643 4.603 3.960 -0.001 0.000 0.294 17 G C -2.060 172.775 174.900 -0.109 0.000 1.393 17 G CA -0.226 44.638 45.100 -0.394 0.000 0.796 17 G HN 0.995 nan 8.290 nan 0.000 0.494 18 A N -1.394 121.484 122.820 0.097 0.000 2.574 18 A HA 1.154 5.474 4.320 -0.001 0.000 0.297 18 A C -0.050 177.620 177.584 0.142 0.000 1.062 18 A CA 0.306 52.414 52.037 0.119 0.000 0.686 18 A CB 1.693 20.724 19.000 0.052 0.000 1.285 18 A HN 2.702 nan 8.150 nan 0.000 0.403 19 G N 0.299 109.185 108.800 0.144 0.000 2.339 19 G HA2 0.458 4.418 3.960 -0.001 0.000 0.302 19 G HA3 0.458 4.418 3.960 -0.001 0.000 0.302 19 G C -0.532 174.447 174.900 0.132 0.000 1.425 19 G CA 0.074 45.248 45.100 0.123 0.000 0.899 19 G HN 1.589 nan 8.290 nan 0.000 0.619 20 N N -0.968 117.799 118.700 0.112 0.000 2.708 20 N HA -0.131 4.609 4.740 -0.001 0.000 0.249 20 N C 1.593 177.175 175.510 0.121 0.000 1.097 20 N CA 2.940 56.059 53.050 0.115 0.000 0.710 20 N CB -1.085 37.482 38.487 0.134 0.000 1.032 20 N HN 2.506 nan 8.380 nan 0.000 0.551 21 G N -1.898 106.967 108.800 0.108 0.000 2.153 21 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.252 21 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.252 21 G C -0.063 174.909 174.900 0.120 0.000 0.994 21 G CA 0.793 45.962 45.100 0.115 0.000 0.698 21 G HN 0.510 nan 8.290 nan 0.000 0.521 22 L N -1.727 119.550 121.223 0.090 0.000 2.323 22 L HA 0.891 5.231 4.340 -0.001 0.000 0.265 22 L C 0.429 177.331 176.870 0.053 0.000 1.012 22 L CA -1.379 53.469 54.840 0.014 0.000 0.820 22 L CB 1.905 43.959 42.059 -0.008 0.000 1.334 22 L HN 0.053 nan 8.230 nan 0.000 0.427 23 R N 0.481 120.980 120.500 -0.001 0.000 2.686 23 R HA 0.613 4.953 4.340 -0.001 0.000 0.283 23 R C -1.740 174.560 176.300 -0.000 0.000 0.978 23 R CA -0.821 55.284 56.100 0.008 0.000 0.897 23 R CB 2.526 32.796 30.300 -0.050 0.000 1.192 23 R HN 0.608 nan 8.270 nan 0.000 0.457 24 Y N -1.567 118.687 120.300 -0.078 0.000 2.576 24 Y HA 0.897 5.446 4.550 -0.002 0.000 0.346 24 Y C -0.487 175.368 175.900 -0.076 0.000 1.018 24 Y CA -1.232 56.774 58.100 -0.157 0.000 1.050 24 Y CB 1.977 40.306 38.460 -0.218 0.000 1.280 24 Y HN 0.658 nan 8.280 nan 0.000 0.474 25 G N 1.565 110.342 108.800 -0.037 0.000 2.619 25 G HA2 0.694 4.653 3.960 -0.001 0.000 0.296 25 G HA3 0.694 4.653 3.960 -0.001 0.000 0.296 25 G C -2.115 172.790 174.900 0.007 0.000 1.334 25 G CA -1.037 44.013 45.100 -0.083 0.000 0.934 25 G HN 1.134 nan 8.290 nan 0.000 0.476 26 L N -1.384 119.813 121.223 -0.043 0.000 2.469 26 L HA 0.966 5.306 4.340 -0.001 0.000 0.256 26 L C -0.495 176.286 176.870 -0.149 0.000 1.006 26 L CA -1.108 53.674 54.840 -0.095 0.000 0.832 26 L CB 1.981 43.961 42.059 -0.132 0.000 1.421 26 L HN 0.655 nan 8.230 nan 0.000 0.410 27 S N 0.276 115.899 115.700 -0.129 0.000 2.572 27 S HA 0.893 5.363 4.470 -0.001 0.000 0.274 27 S C -1.110 173.468 174.600 -0.038 0.000 1.150 27 S CA 0.140 58.285 58.200 -0.093 0.000 0.944 27 S CB 1.258 64.412 63.200 -0.075 0.000 1.071 27 S HN 1.349 nan 8.310 nan 0.000 0.479 28 S N 4.471 120.187 115.700 0.027 0.000 2.542 28 S HA 0.830 5.300 4.470 -0.001 0.000 0.293 28 S C -0.710 173.946 174.600 0.093 0.000 1.089 28 S CA -0.817 57.435 58.200 0.087 0.000 0.961 28 S CB 1.674 64.977 63.200 0.171 0.000 1.062 28 S HN 0.863 nan 8.310 nan 0.000 0.483 29 M N 2.321 121.968 119.600 0.079 0.000 2.378 29 M HA 0.326 4.806 4.480 -0.001 0.000 0.289 29 M C 0.519 176.862 176.300 0.070 0.000 1.136 29 M CA -0.530 54.808 55.300 0.065 0.000 0.917 29 M CB 2.245 34.872 32.600 0.045 0.000 1.669 29 M HN 1.012 nan 8.290 nan 0.000 0.461 30 Q N 3.346 123.182 119.800 0.059 0.000 2.046 30 Q HA 0.147 4.486 4.340 -0.001 0.000 0.200 30 Q C 0.856 176.902 176.000 0.076 0.000 0.975 30 Q CA 2.176 58.017 55.803 0.064 0.000 0.836 30 Q CB 0.045 28.811 28.738 0.045 0.000 0.896 30 Q HN 1.076 nan 8.270 nan 0.000 0.428 31 G N -0.649 108.170 108.800 0.032 0.000 2.528 31 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.262 31 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.262 31 G C -0.043 174.866 174.900 0.014 0.000 1.200 31 G CA 0.133 45.244 45.100 0.018 0.000 0.951 31 G HN 0.528 nan 8.290 nan 0.000 0.566 32 W N 1.809 123.193 121.300 0.140 0.000 2.519 32 W HA 0.215 4.875 4.660 0.001 0.000 0.266 32 W C 2.061 178.744 176.519 0.272 0.000 1.253 32 W CA 0.698 58.164 57.345 0.203 0.000 1.274 32 W CB 0.019 29.606 29.460 0.213 0.000 1.114 32 W HN 0.269 nan 8.180 nan 0.000 0.596 33 R N 0.781 121.518 120.500 0.395 0.000 2.643 33 R HA 0.039 4.378 4.340 -0.001 0.000 0.270 33 R C 1.053 177.416 176.300 0.106 0.000 1.061 33 R CA 0.003 56.210 56.100 0.178 0.000 1.107 33 R CB 0.942 31.291 30.300 0.081 0.000 0.999 33 R HN -0.033 nan 8.270 nan 0.000 0.460 34 V N 1.124 121.061 119.914 0.038 0.000 2.515 34 V HA -0.147 3.973 4.120 -0.001 0.000 0.250 34 V C 0.889 177.001 176.094 0.029 0.000 1.058 34 V CA 1.719 64.043 62.300 0.039 0.000 1.064 34 V CB -0.469 31.363 31.823 0.015 0.000 0.675 34 V HN 0.608 nan 8.190 nan 0.000 0.461 35 E N -0.444 119.768 120.200 0.020 0.000 2.263 35 E HA 0.536 4.885 4.350 -0.001 0.000 0.264 35 E C -0.901 175.723 176.600 0.041 0.000 0.923 35 E CA -1.065 55.352 56.400 0.027 0.000 0.802 35 E CB 2.132 31.844 29.700 0.020 0.000 1.228 35 E HN 0.071 nan 8.360 nan 0.000 0.417 36 M N 1.615 121.240 119.600 0.042 0.000 2.088 36 M HA 0.178 4.658 4.480 -0.001 0.000 0.346 36 M C -0.410 175.923 176.300 0.055 0.000 1.111 36 M CA 0.135 55.468 55.300 0.055 0.000 1.017 36 M CB 0.391 33.022 32.600 0.052 0.000 1.568 36 M HN 0.439 nan 8.290 nan 0.000 0.445 37 E N 1.776 122.017 120.200 0.068 0.000 2.876 37 E HA 0.189 4.538 4.350 -0.001 0.000 0.208 37 E C -0.933 175.720 176.600 0.089 0.000 0.981 37 E CA -0.225 56.213 56.400 0.065 0.000 1.174 37 E CB 0.635 30.367 29.700 0.054 0.000 1.047 37 E HN 0.614 nan 8.360 nan 0.000 0.477 38 D N 0.915 121.383 120.400 0.113 0.000 2.277 38 D HA 0.622 5.261 4.640 -0.001 0.000 0.250 38 D C -0.326 176.079 176.300 0.175 0.000 1.032 38 D CA -0.253 53.843 54.000 0.158 0.000 0.947 38 D CB 1.693 42.594 40.800 0.169 0.000 1.159 38 D HN 0.151 nan 8.370 nan 0.000 0.460 39 A N 0.789 123.759 122.820 0.250 0.000 2.583 39 A HA 0.773 5.093 4.320 -0.001 0.000 0.289 39 A C -1.360 176.469 177.584 0.409 0.000 1.151 39 A CA -0.706 51.468 52.037 0.230 0.000 0.695 39 A CB 1.745 20.809 19.000 0.107 0.000 1.290 39 A HN 0.775 nan 8.150 nan 0.000 0.419 40 H N -1.422 117.852 119.070 0.339 0.000 3.017 40 H HA 0.790 5.345 4.556 -0.001 0.000 0.346 40 H C -1.767 173.744 175.328 0.306 0.000 1.286 40 H CA -0.555 55.675 56.048 0.303 0.000 1.120 40 H CB 1.350 31.213 29.762 0.169 0.000 1.860 40 H HN 0.515 nan 8.280 nan 0.000 0.542 41 T N 0.987 115.751 114.554 0.349 0.000 2.881 41 T HA 0.677 5.027 4.350 -0.001 0.000 0.290 41 T C -0.786 173.967 174.700 0.088 0.000 1.000 41 T CA -0.445 61.787 62.100 0.220 0.000 0.978 41 T CB 1.337 70.391 68.868 0.310 0.000 0.997 41 T HN 0.822 nan 8.240 nan 0.000 0.443 42 A N 2.705 125.537 122.820 0.020 0.000 2.457 42 A HA 0.708 5.027 4.320 -0.001 0.000 0.283 42 A C -0.984 176.393 177.584 -0.347 0.000 1.166 42 A CA -0.584 51.292 52.037 -0.267 0.000 0.740 42 A CB 0.904 19.745 19.000 -0.264 0.000 1.181 42 A HN 0.662 nan 8.150 nan 0.000 0.446 43 V N 3.514 123.098 119.914 -0.549 0.000 2.409 43 V HA 0.337 4.457 4.120 -0.001 0.000 0.290 43 V C -0.434 175.440 176.094 -0.368 0.000 1.017 43 V CA -0.522 61.599 62.300 -0.298 0.000 0.841 43 V CB 1.641 33.392 31.823 -0.121 0.000 1.003 43 V HN 0.628 nan 8.190 nan 0.000 0.426 44 V N 3.862 123.680 119.914 -0.160 0.000 2.333 44 V HA 0.798 4.918 4.120 -0.001 0.000 0.274 44 V C 0.756 176.862 176.094 0.020 0.000 1.028 44 V CA 0.229 62.514 62.300 -0.026 0.000 0.851 44 V CB 0.830 32.743 31.823 0.150 0.000 1.000 44 V HN 1.241 nan 8.190 nan 0.000 0.456 45 G N 5.507 114.332 108.800 0.042 0.000 2.929 45 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.335 45 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.335 45 G C -0.648 174.256 174.900 0.007 0.000 1.054 45 G CA -0.770 44.363 45.100 0.055 0.000 1.067 45 G HN 0.664 nan 8.290 nan 0.000 0.472 46 I N 4.460 125.045 120.570 0.024 0.000 2.471 46 I HA 0.259 4.429 4.170 -0.001 0.000 0.286 46 I C -0.968 175.091 176.117 -0.097 0.000 1.079 46 I CA -1.911 59.358 61.300 -0.050 0.000 1.398 46 I CB 1.131 39.095 38.000 -0.060 0.000 1.403 46 I HN 0.280 nan 8.210 nan 0.000 0.530 47 P HA 0.070 nan 4.420 nan 0.000 0.277 47 P C -0.622 176.507 177.300 -0.284 0.000 1.271 47 P CA 0.041 62.955 63.100 -0.310 0.000 0.795 47 P CB 0.404 31.793 31.700 -0.518 0.000 1.101 48 H N -1.155 117.877 119.070 -0.064 0.000 2.826 48 H HA -0.173 4.383 4.556 -0.001 0.000 0.306 48 H C 1.151 176.435 175.328 -0.073 0.000 1.235 48 H CA 1.337 57.344 56.048 -0.069 0.000 1.150 48 H CB -2.262 27.446 29.762 -0.089 0.000 1.409 48 H HN 0.936 nan 8.280 nan 0.000 0.420 49 G N -0.795 108.008 108.800 0.005 0.000 2.284 49 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.201 49 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.201 49 G C 0.596 175.470 174.900 -0.043 0.000 0.998 49 G CA 0.052 45.146 45.100 -0.010 0.000 0.651 49 G HN 0.381 nan 8.290 nan 0.000 0.489 50 L N 1.153 122.326 121.223 -0.084 0.000 3.094 50 L HA 0.404 4.744 4.340 -0.001 0.000 0.254 50 L C 1.572 178.486 176.870 0.074 0.000 1.298 50 L CA -0.262 54.490 54.840 -0.147 0.000 1.050 50 L CB 0.713 42.546 42.059 -0.377 0.000 1.420 50 L HN 0.092 nan 8.230 nan 0.000 0.548 51 E N -0.167 120.090 120.200 0.095 0.000 2.204 51 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 51 E C 1.042 177.753 176.600 0.184 0.000 0.989 51 E CA 0.876 57.339 56.400 0.105 0.000 0.824 51 E CB 0.086 29.822 29.700 0.060 0.000 0.756 51 E HN 0.320 nan 8.360 nan 0.000 0.477 52 D N -0.951 119.623 120.400 0.290 0.000 2.363 52 D HA -0.028 4.611 4.640 -0.001 0.000 0.226 52 D C -0.424 176.080 176.300 0.341 0.000 1.020 52 D CA 0.366 54.539 54.000 0.288 0.000 0.892 52 D CB 0.022 40.994 40.800 0.287 0.000 0.900 52 D HN 0.132 nan 8.370 nan 0.000 0.531 53 W N 0.301 121.649 121.300 0.079 0.000 2.655 53 W HA 0.533 5.192 4.660 -0.001 0.000 0.358 53 W C 0.192 176.747 176.519 0.060 0.000 1.100 53 W CA -0.740 56.665 57.345 0.100 0.000 1.195 53 W CB 0.914 30.442 29.460 0.113 0.000 1.403 53 W HN -0.476 nan 8.180 nan 0.000 0.589 54 S N 0.991 116.874 115.700 0.305 0.000 2.599 54 S HA 0.741 5.211 4.470 -0.001 0.000 0.287 54 S C -1.984 172.681 174.600 0.109 0.000 1.105 54 S CA -0.650 57.601 58.200 0.084 0.000 0.899 54 S CB 2.035 65.268 63.200 0.055 0.000 1.100 54 S HN 0.248 nan 8.310 nan 0.000 0.482 55 F N 1.843 121.540 119.950 -0.421 0.000 2.581 55 F HA 0.771 5.297 4.527 -0.002 0.000 0.311 55 F C -2.277 173.146 175.800 -0.628 0.000 1.113 55 F CA -1.051 56.772 58.000 -0.294 0.000 0.935 55 F CB 0.936 39.861 39.000 -0.124 0.000 1.232 55 F HN 0.552 nan 8.300 nan 0.000 0.445 56 F N 3.972 123.493 119.950 -0.715 0.000 2.578 56 F HA 0.862 5.388 4.527 -0.001 0.000 0.311 56 F C -0.342 174.997 175.800 -0.768 0.000 1.094 56 F CA -0.749 56.905 58.000 -0.577 0.000 0.923 56 F CB 2.188 40.993 39.000 -0.325 0.000 1.230 56 F HN 0.717 nan 8.300 nan 0.000 0.450 57 A N 1.412 124.007 122.820 -0.376 0.000 2.604 57 A HA 0.865 5.185 4.320 -0.001 0.000 0.295 57 A C -2.124 175.266 177.584 -0.323 0.000 1.067 57 A CA -0.763 51.018 52.037 -0.426 0.000 0.683 57 A CB 1.659 20.302 19.000 -0.596 0.000 1.281 57 A HN 0.518 nan 8.150 nan 0.000 0.407 58 V N 1.236 120.918 119.914 -0.388 0.000 2.656 58 V HA 0.568 4.687 4.120 -0.001 0.000 0.307 58 V C -1.625 174.230 176.094 -0.399 0.000 1.051 58 V CA -0.373 61.795 62.300 -0.220 0.000 0.893 58 V CB 1.529 33.355 31.823 0.005 0.000 0.999 58 V HN 0.752 nan 8.190 nan 0.000 0.426 59 Y N 1.832 122.222 120.300 0.151 0.000 2.326 59 Y HA 0.497 5.047 4.550 -0.001 0.000 0.331 59 Y C -0.118 175.850 175.900 0.114 0.000 0.962 59 Y CA -0.971 57.206 58.100 0.128 0.000 1.167 59 Y CB 1.504 40.021 38.460 0.096 0.000 1.148 59 Y HN 0.551 nan 8.280 nan 0.000 0.463 60 D N 3.005 123.543 120.400 0.230 0.000 2.467 60 D HA 0.282 4.921 4.640 -0.001 0.000 0.220 60 D C 0.294 176.669 176.300 0.124 0.000 1.103 60 D CA -0.104 54.005 54.000 0.182 0.000 0.886 60 D CB 0.762 41.675 40.800 0.189 0.000 1.025 60 D HN 0.789 nan 8.370 nan 0.000 0.514 61 G N 2.790 111.634 108.800 0.073 0.000 2.539 61 G HA2 0.405 4.365 3.960 -0.001 0.000 0.258 61 G HA3 0.405 4.365 3.960 -0.001 0.000 0.258 61 G C -0.256 174.618 174.900 -0.043 0.000 1.202 61 G CA -0.386 44.672 45.100 -0.070 0.000 0.851 61 G HN 0.702 nan 8.290 nan 0.000 0.556 62 H N -1.451 117.651 119.070 0.054 0.000 3.012 62 H HA 0.537 5.093 4.556 -0.000 0.000 0.367 62 H C 0.311 175.658 175.328 0.031 0.000 1.211 62 H CA -0.608 55.462 56.048 0.036 0.000 1.139 62 H CB 1.273 31.051 29.762 0.028 0.000 1.838 62 H HN 1.482 nan 8.280 nan 0.000 0.550 63 A N 0.537 123.461 122.820 0.174 0.000 2.832 63 A HA 0.028 4.348 4.320 -0.001 0.000 0.280 63 A C 1.037 178.661 177.584 0.067 0.000 1.464 63 A CA 1.738 53.844 52.037 0.115 0.000 0.804 63 A CB -1.933 17.160 19.000 0.155 0.000 1.020 63 A HN 2.307 nan 8.150 nan 0.000 0.563 64 G N -3.436 105.393 108.800 0.047 0.000 2.357 64 G HA2 0.461 4.421 3.960 -0.001 0.000 0.643 64 G HA3 0.461 4.421 3.960 -0.001 0.000 0.643 64 G C 0.435 175.345 174.900 0.016 0.000 1.358 64 G CA 0.505 45.624 45.100 0.031 0.000 0.986 64 G HN 1.814 nan 8.290 nan 0.000 0.620 65 S N -0.750 114.964 115.700 0.023 0.000 2.517 65 S HA 0.085 4.555 4.470 -0.001 0.000 0.214 65 S C 1.928 176.545 174.600 0.028 0.000 0.991 65 S CA 1.071 59.286 58.200 0.024 0.000 0.906 65 S CB 0.386 63.604 63.200 0.030 0.000 0.789 65 S HN 0.932 nan 8.310 nan 0.000 0.513 66 R N 2.243 122.765 120.500 0.036 0.000 2.073 66 R HA 0.042 4.381 4.340 -0.001 0.000 0.234 66 R C 1.832 178.183 176.300 0.085 0.000 1.134 66 R CA 1.867 58.005 56.100 0.064 0.000 0.952 66 R CB -1.302 29.039 30.300 0.067 0.000 0.850 66 R HN 0.281 nan 8.270 nan 0.000 0.433 67 V N 1.031 120.972 119.914 0.045 0.000 2.270 67 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 67 V C 2.424 178.523 176.094 0.010 0.000 1.043 67 V CA 1.933 64.253 62.300 0.033 0.000 1.014 67 V CB -1.082 30.719 31.823 -0.036 0.000 0.645 67 V HN 0.579 nan 8.190 nan 0.000 0.447 68 A N 0.314 123.124 122.820 -0.016 0.000 1.903 68 A HA -0.354 3.966 4.320 -0.001 0.000 0.219 68 A C 2.047 179.563 177.584 -0.114 0.000 1.191 68 A CA 2.713 54.733 52.037 -0.029 0.000 0.638 68 A CB -1.037 17.995 19.000 0.054 0.000 0.823 68 A HN 0.717 nan 8.150 nan 0.000 0.451 69 N N -2.351 116.337 118.700 -0.021 0.000 2.084 69 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 69 N C 1.832 177.346 175.510 0.006 0.000 1.030 69 N CA 1.550 54.592 53.050 -0.014 0.000 0.849 69 N CB -0.298 38.211 38.487 0.037 0.000 1.012 69 N HN 0.609 nan 8.380 nan 0.000 0.423 70 Y N 1.621 121.906 120.300 -0.026 0.000 2.181 70 Y HA -0.234 4.315 4.550 -0.001 0.000 0.288 70 Y C 2.498 178.416 175.900 0.029 0.000 1.146 70 Y CA 1.075 59.207 58.100 0.054 0.000 1.164 70 Y CB -0.463 38.038 38.460 0.068 0.000 0.982 70 Y HN 0.127 nan 8.280 nan 0.000 0.515 71 C N -0.140 119.097 119.300 -0.106 0.000 2.398 71 C HA -0.240 4.220 4.460 -0.001 0.000 0.276 71 C C 3.130 177.758 174.990 -0.604 0.000 1.222 71 C CA 1.747 60.533 59.018 -0.387 0.000 1.746 71 C CB -1.622 25.757 27.740 -0.603 0.000 2.039 71 C HN 0.790 nan 8.230 nan 0.000 0.470 72 S N 0.800 116.044 115.700 -0.759 0.000 2.419 72 S HA -0.178 4.292 4.470 -0.001 0.000 0.235 72 S C 1.403 175.891 174.600 -0.187 0.000 1.019 72 S CA 2.143 60.060 58.200 -0.471 0.000 0.982 72 S CB -0.812 62.232 63.200 -0.260 0.000 0.789 72 S HN 0.790 nan 8.310 nan 0.000 0.490 73 T N -3.219 111.191 114.554 -0.240 0.000 3.044 73 T HA 0.424 4.774 4.350 -0.001 0.000 0.260 73 T C 0.599 174.857 174.700 -0.736 0.000 1.019 73 T CA -0.108 61.763 62.100 -0.382 0.000 0.921 73 T CB -0.107 68.530 68.868 -0.384 0.000 1.053 73 T HN 0.589 nan 8.240 nan 0.000 0.533 74 H N -0.995 117.872 119.070 -0.338 0.000 3.794 74 H HA 0.426 4.981 4.556 -0.001 0.000 0.258 74 H C 1.329 176.587 175.328 -0.116 0.000 1.120 74 H CA -0.218 55.651 56.048 -0.298 0.000 1.166 74 H CB 0.253 29.659 29.762 -0.593 0.000 1.517 74 H HN 0.115 nan 8.280 nan 0.000 0.615 75 L N 0.793 121.987 121.223 -0.049 0.000 2.046 75 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 75 L C 1.923 178.699 176.870 -0.156 0.000 1.077 75 L CA 1.358 56.154 54.840 -0.074 0.000 0.747 75 L CB -0.495 41.533 42.059 -0.052 0.000 0.896 75 L HN 0.306 nan 8.230 nan 0.000 0.432 76 L N -0.149 120.927 121.223 -0.246 0.000 2.046 76 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 76 L C 2.360 178.993 176.870 -0.395 0.000 1.077 76 L CA 1.861 56.394 54.840 -0.513 0.000 0.747 76 L CB -0.794 40.955 42.059 -0.517 0.000 0.896 76 L HN 0.427 nan 8.230 nan 0.000 0.432 77 E N -1.326 118.707 120.200 -0.278 0.000 2.058 77 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 77 E C 2.093 178.512 176.600 -0.302 0.000 0.997 77 E CA 1.683 57.912 56.400 -0.284 0.000 0.801 77 E CB -0.284 29.256 29.700 -0.267 0.000 0.746 77 E HN 0.644 nan 8.360 nan 0.000 0.450 78 H N 0.122 119.051 119.070 -0.236 0.000 2.387 78 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 78 H C 1.996 177.202 175.328 -0.203 0.000 1.090 78 H CA 1.368 57.297 56.048 -0.197 0.000 1.332 78 H CB 0.034 29.701 29.762 -0.158 0.000 1.386 78 H HN 0.120 nan 8.280 nan 0.000 0.516 79 I N -0.202 120.268 120.570 -0.167 0.000 2.202 79 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 79 I C 2.303 178.081 176.117 -0.567 0.000 1.091 79 I CA 1.772 62.909 61.300 -0.271 0.000 1.368 79 I CB -0.291 37.506 38.000 -0.338 0.000 1.058 79 I HN 0.418 nan 8.210 nan 0.000 0.410 80 T N -3.492 110.615 114.554 -0.745 0.000 3.081 80 T HA -0.022 4.327 4.350 -0.001 0.000 0.255 80 T C 1.476 175.888 174.700 -0.480 0.000 1.113 80 T CA 0.992 62.439 62.100 -1.088 0.000 1.082 80 T CB -0.475 67.870 68.868 -0.872 0.000 0.939 80 T HN 0.431 nan 8.240 nan 0.000 0.506 81 T N -0.204 114.167 114.554 -0.304 0.000 3.054 81 T HA 0.215 4.565 4.350 -0.001 0.000 0.255 81 T C 0.446 175.086 174.700 -0.100 0.000 1.035 81 T CA -0.539 61.453 62.100 -0.181 0.000 0.941 81 T CB -0.650 68.089 68.868 -0.215 0.000 1.026 81 T HN 0.611 nan 8.240 nan 0.000 0.533 82 N N 0.869 119.533 118.700 -0.059 0.000 2.445 82 N HA 0.193 4.933 4.740 -0.001 0.000 0.264 82 N C 0.861 176.397 175.510 0.042 0.000 1.227 82 N CA -0.677 52.373 53.050 -0.000 0.000 0.963 82 N CB 0.666 39.170 38.487 0.028 0.000 1.188 82 N HN -0.184 nan 8.380 nan 0.000 0.491 83 E N -0.276 119.942 120.200 0.031 0.000 2.268 83 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 83 E C 0.429 177.049 176.600 0.034 0.000 0.995 83 E CA 0.740 57.156 56.400 0.026 0.000 0.836 83 E CB -0.215 29.493 29.700 0.013 0.000 0.763 83 E HN 0.632 nan 8.360 nan 0.000 0.491 84 D N -0.023 120.407 120.400 0.051 0.000 2.117 84 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 84 D C 1.774 178.097 176.300 0.039 0.000 0.982 84 D CA 0.610 54.636 54.000 0.043 0.000 0.828 84 D CB -0.333 40.500 40.800 0.055 0.000 0.967 84 D HN 0.144 nan 8.370 nan 0.000 0.464 85 F N 1.532 121.447 119.950 -0.057 0.000 2.146 85 F HA -0.033 4.494 4.527 0.000 0.000 0.298 85 F C 1.496 177.237 175.800 -0.099 0.000 1.096 85 F CA 1.010 58.955 58.000 -0.093 0.000 1.275 85 F CB 0.233 39.159 39.000 -0.123 0.000 1.008 85 F HN -0.290 nan 8.300 nan 0.000 0.480 99 V N 2.225 122.156 119.914 0.027 0.000 2.295 99 V HA -0.126 3.994 4.120 -0.001 0.000 0.246 99 V C 2.517 178.647 176.094 0.059 0.000 1.049 99 V CA 2.672 65.014 62.300 0.070 0.000 1.024 99 V CB -1.279 30.517 31.823 -0.046 0.000 0.648 99 V HN 0.954 nan 8.190 nan 0.000 0.447 100 E N 0.908 121.119 120.200 0.019 0.000 2.068 100 E HA -0.270 4.080 4.350 -0.001 0.000 0.207 100 E C 1.904 178.490 176.600 -0.022 0.000 1.032 100 E CA 2.325 58.729 56.400 0.006 0.000 0.839 100 E CB -0.690 29.010 29.700 -0.001 0.000 0.758 100 E HN 0.747 nan 8.360 nan 0.000 0.457 101 N N -0.195 118.467 118.700 -0.063 0.000 2.166 101 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 101 N C 1.762 177.155 175.510 -0.196 0.000 1.019 101 N CA 1.066 54.043 53.050 -0.121 0.000 0.856 101 N CB -0.042 38.345 38.487 -0.167 0.000 0.993 101 N HN -0.066 nan 8.380 nan 0.000 0.426 102 V N 1.651 121.412 119.914 -0.255 0.000 2.295 102 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 102 V C 2.068 178.096 176.094 -0.110 0.000 1.049 102 V CA 1.670 63.773 62.300 -0.329 0.000 1.024 102 V CB -0.394 31.125 31.823 -0.507 0.000 0.648 102 V HN 0.280 nan 8.190 nan 0.000 0.447 103 K N 0.166 120.538 120.400 -0.047 0.000 2.057 103 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 103 K C 1.935 178.560 176.600 0.042 0.000 1.049 103 K CA 1.984 58.294 56.287 0.039 0.000 0.931 103 K CB -0.349 32.198 32.500 0.079 0.000 0.714 103 K HN 0.575 nan 8.250 nan 0.000 0.440 104 N N -0.108 118.607 118.700 0.026 0.000 2.188 104 N HA -0.117 4.623 4.740 -0.001 0.000 0.184 104 N C 1.963 177.521 175.510 0.081 0.000 1.018 104 N CA 0.783 53.856 53.050 0.039 0.000 0.858 104 N CB -0.108 38.391 38.487 0.020 0.000 0.989 104 N HN 0.253 nan 8.380 nan 0.000 0.426 105 G N 1.294 110.163 108.800 0.115 0.000 2.418 105 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 105 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 105 G C 1.468 176.500 174.900 0.219 0.000 1.158 105 G CA 0.462 45.705 45.100 0.238 0.000 0.771 105 G HN 0.177 nan 8.290 nan 0.000 0.545 106 I N 0.156 120.853 120.570 0.212 0.000 2.127 106 I HA -0.181 3.988 4.170 -0.001 0.000 0.241 106 I C 2.826 179.090 176.117 0.245 0.000 1.075 106 I CA 1.424 62.855 61.300 0.218 0.000 1.334 106 I CB -0.283 37.830 38.000 0.189 0.000 1.040 106 I HN 0.117 nan 8.210 nan 0.000 0.405 107 R N 0.647 121.226 120.500 0.132 0.000 2.083 107 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 107 R C 2.271 178.669 176.300 0.162 0.000 1.137 107 R CA 2.321 58.481 56.100 0.099 0.000 0.951 107 R CB -0.412 29.913 30.300 0.041 0.000 0.851 107 R HN 0.270 nan 8.270 nan 0.000 0.434 108 T N -0.380 114.257 114.554 0.138 0.000 2.788 108 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 108 T C 1.651 176.441 174.700 0.150 0.000 1.044 108 T CA 1.323 63.498 62.100 0.126 0.000 1.139 108 T CB -0.464 68.463 68.868 0.098 0.000 0.867 108 T HN 0.612 nan 8.240 nan 0.000 0.454 109 G N 0.301 109.205 108.800 0.175 0.000 2.418 109 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 109 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 109 G C 1.262 176.238 174.900 0.127 0.000 1.158 109 G CA 0.270 45.457 45.100 0.144 0.000 0.771 109 G HN 0.408 nan 8.290 nan 0.000 0.545 110 F N 0.874 120.856 119.950 0.052 0.000 2.075 110 F HA 0.047 4.575 4.527 0.000 0.000 0.297 110 F C 2.722 178.543 175.800 0.035 0.000 1.113 110 F CA 0.982 59.015 58.000 0.054 0.000 1.218 110 F CB -0.352 38.696 39.000 0.080 0.000 0.984 110 F HN -0.006 nan 8.300 nan 0.000 0.472 111 L N -0.313 121.050 121.223 0.233 0.000 2.042 111 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 111 L C 2.355 179.278 176.870 0.088 0.000 1.076 111 L CA 1.561 56.487 54.840 0.142 0.000 0.749 111 L CB -0.839 41.290 42.059 0.116 0.000 0.893 111 L HN 0.144 nan 8.230 nan 0.000 0.432 112 K N 0.128 120.576 120.400 0.081 0.000 2.057 112 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 112 K C 2.107 178.681 176.600 -0.044 0.000 1.050 112 K CA 1.207 57.540 56.287 0.077 0.000 0.935 112 K CB -0.152 32.444 32.500 0.160 0.000 0.715 112 K HN 0.266 nan 8.250 nan 0.000 0.439 113 I N 1.435 121.846 120.570 -0.265 0.000 2.315 113 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 113 I C 1.869 177.890 176.117 -0.160 0.000 1.117 113 I CA 1.450 62.441 61.300 -0.514 0.000 1.404 113 I CB -0.013 37.598 38.000 -0.648 0.000 1.071 113 I HN 0.121 nan 8.210 nan 0.000 0.419 114 D N 0.466 120.845 120.400 -0.036 0.000 2.117 114 D HA -0.263 4.376 4.640 -0.001 0.000 0.197 114 D C 2.045 178.396 176.300 0.086 0.000 0.987 114 D CA 1.161 55.216 54.000 0.092 0.000 0.829 114 D CB 0.103 40.992 40.800 0.148 0.000 0.961 114 D HN 0.265 nan 8.370 nan 0.000 0.460 115 E N -1.074 119.140 120.200 0.023 0.000 2.072 115 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 115 E C 1.874 178.400 176.600 -0.123 0.000 0.985 115 E CA 0.957 57.333 56.400 -0.040 0.000 0.801 115 E CB -0.542 29.163 29.700 0.009 0.000 0.750 115 E HN 0.459 nan 8.360 nan 0.000 0.452 116 Y N 0.335 120.502 120.300 -0.220 0.000 2.114 116 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 116 Y C 2.178 177.669 175.900 -0.682 0.000 1.143 116 Y CA 2.257 60.184 58.100 -0.289 0.000 1.135 116 Y CB -0.189 38.196 38.460 -0.125 0.000 0.980 116 Y HN 0.047 nan 8.280 nan 0.000 0.499 117 M N -0.543 118.694 119.600 -0.606 0.000 2.108 117 M HA -0.288 4.192 4.480 -0.001 0.000 0.261 117 M C 2.360 178.107 176.300 -0.921 0.000 1.066 117 M CA 1.941 56.546 55.300 -1.158 0.000 1.107 117 M CB -0.486 31.805 32.600 -0.515 0.000 1.356 117 M HN 0.170 nan 8.290 nan 0.000 0.406 118 R N 0.826 120.911 120.500 -0.691 0.000 2.174 118 R HA -0.201 4.138 4.340 -0.001 0.000 0.253 118 R C 1.240 177.194 176.300 -0.577 0.000 1.165 118 R CA 2.063 57.608 56.100 -0.925 0.000 0.984 118 R CB -0.357 29.368 30.300 -0.958 0.000 0.873 118 R HN 0.522 nan 8.270 nan 0.000 0.456 119 N N -1.099 117.280 118.700 -0.534 0.000 2.467 119 N HA -0.024 4.715 4.740 -0.001 0.000 0.184 119 N C -0.612 174.798 175.510 -0.166 0.000 1.106 119 N CA -0.339 52.503 53.050 -0.347 0.000 0.892 119 N CB 0.133 38.411 38.487 -0.348 0.000 0.969 119 N HN -0.026 nan 8.380 nan 0.000 0.454 120 F N 1.138 120.910 119.950 -0.296 0.000 2.506 120 F HA 0.008 4.536 4.527 0.001 0.000 0.351 120 F C 2.063 177.762 175.800 -0.168 0.000 1.136 120 F CA -1.342 56.513 58.000 -0.242 0.000 1.298 120 F CB 0.320 39.169 39.000 -0.251 0.000 1.145 120 F HN 0.015 nan 8.300 nan 0.000 0.593 121 S N 0.474 116.210 115.700 0.059 0.000 2.370 121 S HA -0.240 4.230 4.470 -0.001 0.000 0.226 121 S C 1.386 175.993 174.600 0.011 0.000 1.033 121 S CA 1.411 59.612 58.200 0.002 0.000 1.011 121 S CB -0.642 62.543 63.200 -0.024 0.000 0.852 121 S HN 0.746 nan 8.310 nan 0.000 0.457 122 D N 1.090 121.509 120.400 0.032 0.000 2.269 122 D HA -0.045 4.595 4.640 -0.001 0.000 0.208 122 D C 1.760 178.090 176.300 0.050 0.000 0.963 122 D CA 0.438 54.459 54.000 0.035 0.000 0.864 122 D CB -0.253 40.565 40.800 0.031 0.000 0.936 122 D HN 0.371 nan 8.370 nan 0.000 0.505 123 L N 0.190 121.447 121.223 0.056 0.000 2.354 123 L HA 0.205 4.544 4.340 -0.001 0.000 0.212 123 L C 1.514 178.374 176.870 -0.017 0.000 1.091 123 L CA 0.272 55.139 54.840 0.046 0.000 0.828 123 L CB -0.807 41.267 42.059 0.024 0.000 0.973 123 L HN -0.070 nan 8.230 nan 0.000 0.461 129 R N 1.096 121.644 120.500 0.079 0.000 2.662 129 R HA 0.233 4.572 4.340 -0.001 0.000 0.396 129 R C 0.219 176.573 176.300 0.090 0.000 1.096 129 R CA -0.220 55.937 56.100 0.096 0.000 1.081 129 R CB 0.613 30.967 30.300 0.090 0.000 1.382 129 R HN 0.416 nan 8.270 nan 0.000 0.580 130 S N -1.562 114.173 115.700 0.058 0.000 2.614 130 S HA 0.752 5.222 4.470 -0.001 0.000 0.265 130 S C 0.561 175.123 174.600 -0.062 0.000 1.303 130 S CA -0.278 57.931 58.200 0.014 0.000 1.000 130 S CB 1.933 65.130 63.200 -0.004 0.000 0.935 130 S HN 0.207 nan 8.310 nan 0.000 0.551 131 G N -0.661 108.023 108.800 -0.194 0.000 2.766 131 G HA2 0.660 4.620 3.960 -0.001 0.000 0.288 131 G HA3 0.660 4.620 3.960 -0.001 0.000 0.288 131 G C -1.328 173.214 174.900 -0.597 0.000 1.408 131 G CA -0.735 44.173 45.100 -0.320 0.000 0.852 131 G HN 1.016 nan 8.290 nan 0.000 0.487 132 S N -1.229 114.261 115.700 -0.351 0.000 2.535 132 S HA 0.661 5.131 4.470 -0.001 0.000 0.272 132 S C 0.050 174.697 174.600 0.079 0.000 1.149 132 S CA 0.034 58.131 58.200 -0.173 0.000 0.888 132 S CB 1.254 64.453 63.200 -0.002 0.000 1.110 132 S HN 1.421 nan 8.310 nan 0.000 0.463 133 T N 1.296 115.956 114.554 0.177 0.000 2.788 133 T HA 0.792 5.142 4.350 -0.001 0.000 0.287 133 T C 0.069 174.952 174.700 0.305 0.000 1.007 133 T CA -0.196 62.057 62.100 0.256 0.000 1.005 133 T CB 1.128 70.141 68.868 0.242 0.000 1.012 133 T HN 1.304 nan 8.240 nan 0.000 0.530 134 A N 0.742 123.763 122.820 0.334 0.000 2.459 134 A HA 0.690 5.009 4.320 -0.001 0.000 0.296 134 A C -0.979 176.767 177.584 0.269 0.000 1.039 134 A CA -0.760 51.459 52.037 0.303 0.000 0.698 134 A CB 1.883 21.197 19.000 0.523 0.000 1.261 134 A HN 1.192 nan 8.150 nan 0.000 0.405 135 V N 1.849 121.825 119.914 0.104 0.000 2.709 135 V HA 0.954 5.073 4.120 -0.001 0.000 0.308 135 V C 0.147 176.288 176.094 0.077 0.000 1.062 135 V CA 0.716 63.115 62.300 0.165 0.000 0.901 135 V CB 1.954 33.883 31.823 0.176 0.000 1.003 135 V HN 1.860 nan 8.190 nan 0.000 0.425 136 G N 3.813 112.717 108.800 0.172 0.000 2.649 136 G HA2 0.710 4.670 3.960 -0.001 0.000 0.290 136 G HA3 0.710 4.670 3.960 -0.001 0.000 0.290 136 G C -1.388 173.594 174.900 0.138 0.000 1.426 136 G CA 0.012 45.134 45.100 0.036 0.000 0.794 136 G HN 1.560 nan 8.290 nan 0.000 0.483 137 V N -2.687 117.248 119.914 0.035 0.000 2.709 137 V HA 0.816 4.936 4.120 -0.001 0.000 0.308 137 V C -0.330 175.919 176.094 0.258 0.000 1.062 137 V CA -0.961 61.384 62.300 0.075 0.000 0.901 137 V CB 1.756 33.516 31.823 -0.105 0.000 1.003 137 V HN 0.799 nan 8.190 nan 0.000 0.425 138 M N 4.984 124.823 119.600 0.397 0.000 2.088 138 M HA 0.608 5.088 4.480 -0.001 0.000 0.346 138 M C -1.062 175.479 176.300 0.402 0.000 1.111 138 M CA -0.404 55.215 55.300 0.532 0.000 1.017 138 M CB 1.157 34.109 32.600 0.587 0.000 1.568 138 M HN 0.681 nan 8.290 nan 0.000 0.445 139 I N 3.707 124.462 120.570 0.308 0.000 2.328 139 I HA 0.286 4.456 4.170 -0.001 0.000 0.287 139 I C 0.275 176.350 176.117 -0.071 0.000 1.012 139 I CA -0.427 60.960 61.300 0.146 0.000 1.195 139 I CB 1.203 39.330 38.000 0.210 0.000 1.350 139 I HN 0.647 nan 8.210 nan 0.000 0.464 140 S N 6.054 121.526 115.700 -0.379 0.000 2.730 140 S HA 0.526 4.995 4.470 -0.001 0.000 0.284 140 S C -1.980 172.352 174.600 -0.447 0.000 1.153 140 S CA -1.321 56.297 58.200 -0.970 0.000 0.995 140 S CB 1.542 63.878 63.200 -1.440 0.000 1.058 140 S HN 0.309 nan 8.310 nan 0.000 0.552 141 P HA 0.014 nan 4.420 nan 0.000 0.219 141 P C 0.727 177.921 177.300 -0.177 0.000 1.146 141 P CA 1.352 64.348 63.100 -0.174 0.000 0.808 141 P CB 0.081 31.724 31.700 -0.096 0.000 0.779 142 K N -3.275 116.986 120.400 -0.232 0.000 2.399 142 K HA 0.129 4.449 4.320 -0.001 0.000 0.196 142 K C 0.201 176.470 176.600 -0.551 0.000 1.103 142 K CA 0.170 56.252 56.287 -0.341 0.000 0.986 142 K CB 0.360 32.659 32.500 -0.334 0.000 0.952 142 K HN 0.276 nan 8.250 nan 0.000 0.541 143 H N -0.778 118.136 119.070 -0.260 0.000 2.747 143 H HA 0.420 4.976 4.556 -0.001 0.000 0.371 143 H C -1.009 174.110 175.328 -0.349 0.000 1.161 143 H CA -0.708 55.122 56.048 -0.363 0.000 1.167 143 H CB 1.981 31.382 29.762 -0.600 0.000 1.732 143 H HN -0.133 nan 8.280 nan 0.000 0.544 144 I N 2.447 122.876 120.570 -0.235 0.000 2.354 144 I HA 0.177 4.347 4.170 -0.001 0.000 0.292 144 I C -0.910 174.976 176.117 -0.386 0.000 0.989 144 I CA -0.533 60.604 61.300 -0.272 0.000 1.188 144 I CB 0.780 38.587 38.000 -0.321 0.000 1.342 144 I HN 0.461 nan 8.210 nan 0.000 0.457 145 Y N 6.000 126.238 120.300 -0.104 0.000 2.434 145 Y HA 0.412 4.961 4.550 -0.001 0.000 0.341 145 Y C -0.283 175.588 175.900 -0.048 0.000 0.965 145 Y CA -0.547 57.563 58.100 0.018 0.000 1.205 145 Y CB 0.404 38.955 38.460 0.152 0.000 1.121 145 Y HN 0.329 nan 8.280 nan 0.000 0.507 146 F N 4.222 124.303 119.950 0.219 0.000 2.412 146 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 146 F C 0.141 176.189 175.800 0.413 0.000 1.102 146 F CA -0.474 57.696 58.000 0.284 0.000 1.196 146 F CB 0.542 39.653 39.000 0.185 0.000 1.144 146 F HN 0.227 nan 8.300 nan 0.000 0.541 147 I N 2.969 123.852 120.570 0.520 0.000 2.499 147 I HA 0.339 4.509 4.170 -0.001 0.000 0.288 147 I C -0.946 175.386 176.117 0.359 0.000 1.048 147 I CA -0.658 60.870 61.300 0.381 0.000 1.062 147 I CB 2.203 40.437 38.000 0.390 0.000 1.238 147 I HN 0.552 nan 8.210 nan 0.000 0.426 148 N N 4.508 123.374 118.700 0.278 0.000 2.287 148 N HA 0.581 5.320 4.740 -0.001 0.000 0.289 148 N C -1.807 173.859 175.510 0.260 0.000 1.066 148 N CA -0.399 52.813 53.050 0.271 0.000 0.841 148 N CB 2.232 40.877 38.487 0.263 0.000 1.599 148 N HN 0.672 nan 8.380 nan 0.000 0.476 149 C N 3.907 123.393 119.300 0.310 0.000 2.919 149 C HA 0.910 5.370 4.460 -0.001 0.000 0.337 149 C C 0.365 175.588 174.990 0.388 0.000 1.039 149 C CA 0.943 60.178 59.018 0.363 0.000 1.373 149 C CB -1.092 26.830 27.740 0.303 0.000 1.843 149 C HN 1.097 nan 8.230 nan 0.000 0.493 150 G N 5.532 114.630 108.800 0.497 0.000 2.342 150 G HA2 0.052 4.011 3.960 -0.001 0.000 0.220 150 G HA3 0.052 4.011 3.960 -0.001 0.000 0.220 150 G C -0.275 174.723 174.900 0.163 0.000 1.243 150 G CA 0.388 45.666 45.100 0.296 0.000 1.083 150 G HN 0.928 nan 8.290 nan 0.000 0.500 151 D N -0.204 120.278 120.400 0.137 0.000 2.462 151 D HA 0.393 5.033 4.640 -0.001 0.000 0.221 151 D C 0.971 177.346 176.300 0.126 0.000 1.173 151 D CA 0.573 54.623 54.000 0.083 0.000 0.831 151 D CB 0.158 41.008 40.800 0.083 0.000 1.001 151 D HN 0.449 nan 8.370 nan 0.000 0.499 152 S N 0.328 116.126 115.700 0.163 0.000 2.634 152 S HA 0.488 4.958 4.470 -0.001 0.000 0.261 152 S C 0.162 174.845 174.600 0.138 0.000 1.271 152 S CA -0.600 57.737 58.200 0.228 0.000 0.985 152 S CB 1.415 64.746 63.200 0.218 0.000 0.968 152 S HN 0.355 nan 8.310 nan 0.000 0.568 153 R N -0.474 120.150 120.500 0.206 0.000 2.594 153 R HA 0.580 4.920 4.340 -0.001 0.000 0.265 153 R C -2.025 174.365 176.300 0.151 0.000 1.070 153 R CA -0.533 55.526 56.100 -0.069 0.000 0.909 153 R CB 1.250 31.100 30.300 -0.749 0.000 1.243 153 R HN 0.722 nan 8.270 nan 0.000 0.455 154 A N 2.775 125.660 122.820 0.107 0.000 2.350 154 A HA 0.720 5.040 4.320 -0.001 0.000 0.324 154 A C -0.884 176.786 177.584 0.143 0.000 1.118 154 A CA -0.572 51.645 52.037 0.299 0.000 0.783 154 A CB 1.628 20.945 19.000 0.529 0.000 1.236 154 A HN 0.650 nan 8.150 nan 0.000 0.457 155 V N 0.207 120.279 119.914 0.263 0.000 2.841 155 V HA 0.832 4.951 4.120 -0.001 0.000 0.310 155 V C -1.133 175.144 176.094 0.305 0.000 1.090 155 V CA -0.855 61.528 62.300 0.139 0.000 0.930 155 V CB 1.371 33.241 31.823 0.078 0.000 1.014 155 V HN 1.082 nan 8.190 nan 0.000 0.425 156 L N 4.353 125.707 121.223 0.218 0.000 2.322 156 L HA 0.675 5.015 4.340 -0.001 0.000 0.281 156 L C -1.175 175.758 176.870 0.106 0.000 1.014 156 L CA -0.546 54.448 54.840 0.256 0.000 0.815 156 L CB 1.565 43.795 42.059 0.285 0.000 1.247 156 L HN 0.848 nan 8.230 nan 0.000 0.421 157 Y N 5.532 125.688 120.300 -0.240 0.000 2.328 157 Y HA 0.645 5.194 4.550 -0.000 0.000 0.337 157 Y C -0.436 175.273 175.900 -0.318 0.000 1.008 157 Y CA -0.291 57.546 58.100 -0.437 0.000 1.129 157 Y CB 0.718 38.498 38.460 -1.132 0.000 1.185 157 Y HN 0.727 nan 8.280 nan 0.000 0.476 158 R N 4.634 124.860 120.500 -0.456 0.000 2.604 158 R HA 0.265 4.605 4.340 -0.001 0.000 0.281 158 R C -0.642 175.427 176.300 -0.386 0.000 1.020 158 R CA -0.567 55.340 56.100 -0.321 0.000 0.899 158 R CB 1.060 31.238 30.300 -0.203 0.000 1.205 158 R HN 0.857 nan 8.270 nan 0.000 0.450 159 N N 2.176 120.715 118.700 -0.268 0.000 2.721 159 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 159 N C 0.417 175.759 175.510 -0.280 0.000 1.072 159 N CA 1.909 54.833 53.050 -0.210 0.000 0.710 159 N CB -0.888 37.501 38.487 -0.164 0.000 0.993 159 N HN 1.070 nan 8.380 nan 0.000 0.547 160 G N -1.875 106.659 108.800 -0.444 0.000 2.153 160 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.252 160 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.252 160 G C -0.420 174.123 174.900 -0.595 0.000 0.994 160 G CA 0.819 45.654 45.100 -0.441 0.000 0.698 160 G HN 0.579 nan 8.290 nan 0.000 0.521 161 Q N -0.908 118.374 119.800 -0.864 0.000 2.421 161 Q HA 0.546 4.885 4.340 -0.001 0.000 0.280 161 Q C 0.115 175.825 176.000 -0.483 0.000 1.085 161 Q CA -0.916 54.597 55.803 -0.483 0.000 0.807 161 Q CB 2.183 30.782 28.738 -0.231 0.000 1.405 161 Q HN 0.266 nan 8.270 nan 0.000 0.419 162 V N 1.164 121.027 119.914 -0.085 0.000 2.557 162 V HA -0.080 4.039 4.120 -0.001 0.000 0.301 162 V C 1.097 177.136 176.094 -0.093 0.000 1.026 162 V CA 0.403 62.704 62.300 0.000 0.000 1.137 162 V CB 0.652 32.505 31.823 0.049 0.000 0.917 162 V HN 1.045 nan 8.190 nan 0.000 0.484 163 C N 5.551 124.802 119.300 -0.081 0.000 2.964 163 C HA 0.499 4.959 4.460 -0.001 0.000 0.358 163 C C 0.097 175.076 174.990 -0.019 0.000 1.289 163 C CA -0.181 58.795 59.018 -0.070 0.000 1.856 163 C CB -0.488 27.208 27.740 -0.073 0.000 2.488 163 C HN 0.795 nan 8.230 nan 0.000 0.604 164 F N 0.627 120.434 119.950 -0.239 0.000 2.665 164 F HA 0.589 5.115 4.527 -0.001 0.000 0.308 164 F C -0.933 174.601 175.800 -0.443 0.000 1.112 164 F CA -0.178 57.594 58.000 -0.379 0.000 0.972 164 F CB 1.165 39.846 39.000 -0.532 0.000 1.295 164 F HN -0.056 nan 8.300 nan 0.000 0.440 165 S N 2.809 117.527 115.700 -1.636 0.000 2.540 165 S HA 0.654 5.124 4.470 -0.001 0.000 0.275 165 S C -0.740 172.827 174.600 -1.722 0.000 1.123 165 S CA -0.112 57.322 58.200 -1.275 0.000 0.907 165 S CB 1.308 64.058 63.200 -0.750 0.000 1.081 165 S HN 1.036 nan 8.310 nan 0.000 0.476 166 T N 2.088 116.058 114.554 -0.973 0.000 2.813 166 T HA 0.431 4.781 4.350 -0.001 0.000 0.297 166 T C -0.240 174.147 174.700 -0.522 0.000 1.036 166 T CA -0.468 61.236 62.100 -0.660 0.000 1.044 166 T CB 0.203 69.009 68.868 -0.103 0.000 0.993 166 T HN 0.690 nan 8.240 nan 0.000 0.535 167 Q N 1.224 120.832 119.800 -0.320 0.000 2.325 167 Q HA 0.317 4.656 4.340 -0.001 0.000 0.262 167 Q C -0.983 174.817 176.000 -0.333 0.000 0.968 167 Q CA -0.935 54.709 55.803 -0.265 0.000 0.877 167 Q CB 1.029 29.700 28.738 -0.111 0.000 1.253 167 Q HN 0.590 nan 8.270 nan 0.000 0.448 168 D N 1.861 122.094 120.400 -0.277 0.000 2.455 168 D HA -0.002 4.637 4.640 -0.001 0.000 0.241 168 D C -0.483 175.689 176.300 -0.213 0.000 1.138 168 D CA 0.373 54.229 54.000 -0.240 0.000 0.877 168 D CB 0.477 41.200 40.800 -0.129 0.000 1.187 168 D HN 0.419 nan 8.370 nan 0.000 0.451 169 H N 2.038 121.125 119.070 0.027 0.000 2.908 169 H HA 0.181 4.736 4.556 -0.001 0.000 0.269 169 H C 0.020 175.356 175.328 0.014 0.000 1.303 169 H CA -0.480 55.583 56.048 0.026 0.000 1.341 169 H CB 0.438 30.223 29.762 0.039 0.000 1.519 169 H HN -0.164 nan 8.280 nan 0.000 0.505 170 K N 3.549 124.012 120.400 0.105 0.000 2.164 170 K HA 0.187 4.507 4.320 -0.001 0.000 0.258 170 K C -1.961 174.666 176.600 0.045 0.000 0.951 170 K CA -2.670 53.650 56.287 0.054 0.000 0.844 170 K CB 1.706 34.222 32.500 0.027 0.000 1.099 170 K HN 0.251 nan 8.250 nan 0.000 0.435 171 P HA -0.102 nan 4.420 nan 0.000 0.216 171 P C 0.638 177.950 177.300 0.021 0.000 1.150 171 P CA 1.146 64.256 63.100 0.017 0.000 0.837 171 P CB 0.241 31.944 31.700 0.005 0.000 0.786 172 C N -2.351 116.960 119.300 0.018 0.000 2.437 172 C HA 0.041 4.500 4.460 -0.001 0.000 0.283 172 C C 0.995 175.995 174.990 0.018 0.000 1.424 172 C CA -0.275 58.753 59.018 0.016 0.000 1.782 172 C CB -2.179 25.568 27.740 0.012 0.000 1.833 172 C HN 0.247 nan 8.230 nan 0.000 0.532 173 N N 1.745 120.460 118.700 0.025 0.000 2.412 173 N HA 0.072 4.812 4.740 -0.001 0.000 0.254 173 N C -1.450 174.076 175.510 0.027 0.000 1.232 173 N CA -0.882 52.185 53.050 0.028 0.000 0.880 173 N CB 0.170 38.685 38.487 0.047 0.000 1.076 173 N HN 0.118 nan 8.380 nan 0.000 0.458 174 P HA -0.199 nan 4.420 nan 0.000 0.216 174 P C 0.861 178.173 177.300 0.021 0.000 1.167 174 P CA 1.795 64.906 63.100 0.018 0.000 0.914 174 P CB 0.245 31.955 31.700 0.016 0.000 0.793 175 R N -0.917 119.599 120.500 0.026 0.000 2.193 175 R HA -0.040 4.299 4.340 -0.001 0.000 0.213 175 R C 2.086 178.398 176.300 0.020 0.000 1.055 175 R CA 0.715 56.829 56.100 0.023 0.000 0.995 175 R CB -0.390 29.925 30.300 0.025 0.000 0.893 175 R HN 0.272 nan 8.270 nan 0.000 0.459 176 E N 1.172 121.388 120.200 0.027 0.000 2.046 176 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 176 E C 1.728 178.339 176.600 0.019 0.000 0.982 176 E CA 0.941 57.354 56.400 0.021 0.000 0.800 176 E CB -0.079 29.644 29.700 0.038 0.000 0.756 176 E HN 0.203 nan 8.360 nan 0.000 0.449 177 K N 1.159 121.572 120.400 0.022 0.000 2.074 177 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 177 K C 2.167 178.778 176.600 0.019 0.000 1.048 177 K CA 1.802 58.101 56.287 0.020 0.000 0.926 177 K CB -0.025 32.486 32.500 0.018 0.000 0.713 177 K HN 0.090 nan 8.250 nan 0.000 0.444 178 E N 0.460 120.670 120.200 0.017 0.000 2.051 178 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 178 E C 2.209 178.818 176.600 0.016 0.000 0.991 178 E CA 1.146 57.555 56.400 0.015 0.000 0.799 178 E CB -0.076 29.632 29.700 0.014 0.000 0.748 178 E HN 0.239 nan 8.360 nan 0.000 0.449 179 R N 0.425 120.933 120.500 0.014 0.000 2.073 179 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 179 R C 2.500 178.813 176.300 0.022 0.000 1.134 179 R CA 1.533 57.642 56.100 0.015 0.000 0.952 179 R CB -0.299 30.006 30.300 0.008 0.000 0.850 179 R HN 0.288 nan 8.270 nan 0.000 0.433 180 I N 0.858 121.442 120.570 0.025 0.000 2.163 180 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 180 I C 2.478 178.615 176.117 0.033 0.000 1.085 180 I CA 1.598 62.919 61.300 0.035 0.000 1.347 180 I CB -0.298 37.724 38.000 0.036 0.000 1.044 180 I HN 0.356 nan 8.210 nan 0.000 0.408 181 Q N 0.455 120.271 119.800 0.026 0.000 2.079 181 Q HA -0.198 4.142 4.340 -0.001 0.000 0.200 181 Q C 1.882 177.895 176.000 0.021 0.000 0.974 181 Q CA 1.691 57.508 55.803 0.023 0.000 0.840 181 Q CB -0.270 28.479 28.738 0.019 0.000 0.898 181 Q HN 0.586 nan 8.270 nan 0.000 0.430 182 N N 0.047 118.758 118.700 0.020 0.000 2.364 182 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 182 N C 1.164 176.686 175.510 0.020 0.000 1.022 182 N CA 0.628 53.689 53.050 0.018 0.000 0.883 182 N CB 0.022 38.518 38.487 0.016 0.000 0.965 182 N HN 0.161 nan 8.380 nan 0.000 0.438 183 A N -0.011 122.824 122.820 0.026 0.000 2.307 183 A HA 0.422 4.742 4.320 -0.001 0.000 0.218 183 A C 1.469 179.070 177.584 0.028 0.000 1.228 183 A CA 0.497 52.552 52.037 0.030 0.000 0.857 183 A CB -0.050 18.974 19.000 0.040 0.000 0.897 183 A HN 0.291 nan 8.150 nan 0.000 0.495 184 G N -1.924 106.890 108.800 0.025 0.000 2.157 184 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.239 184 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.239 184 G C 0.716 175.630 174.900 0.024 0.000 0.982 184 G CA 0.269 45.382 45.100 0.021 0.000 0.650 184 G HN 1.305 nan 8.290 nan 0.000 0.527 185 G N -0.490 108.330 108.800 0.034 0.000 2.532 185 G HA2 0.863 4.823 3.960 -0.001 0.000 0.291 185 G HA3 0.863 4.823 3.960 -0.001 0.000 0.291 185 G C 0.196 175.118 174.900 0.036 0.000 1.349 185 G CA 0.660 45.785 45.100 0.042 0.000 1.038 185 G HN 1.727 nan 8.290 nan 0.000 0.518 186 S N -2.439 113.285 115.700 0.040 0.000 2.618 186 S HA 0.602 5.071 4.470 -0.001 0.000 0.277 186 S C -1.280 173.342 174.600 0.037 0.000 1.138 186 S CA -0.717 57.503 58.200 0.033 0.000 0.844 186 S CB 1.865 65.081 63.200 0.026 0.000 1.127 186 S HN 0.658 nan 8.310 nan 0.000 0.474 187 V N 2.429 122.360 119.914 0.029 0.000 2.333 187 V HA 0.497 4.617 4.120 -0.001 0.000 0.274 187 V C -0.448 175.660 176.094 0.024 0.000 1.028 187 V CA -0.170 62.146 62.300 0.027 0.000 0.851 187 V CB 0.455 32.291 31.823 0.022 0.000 1.000 187 V HN 0.882 nan 8.190 nan 0.000 0.456 188 M N 5.421 125.036 119.600 0.026 0.000 2.326 188 M HA 0.571 5.051 4.480 -0.001 0.000 0.306 188 M C -0.094 176.218 176.300 0.021 0.000 1.054 188 M CA -0.812 54.501 55.300 0.022 0.000 0.922 188 M CB 2.117 34.732 32.600 0.025 0.000 1.632 188 M HN 0.340 nan 8.290 nan 0.000 0.436 189 I N 1.976 122.556 120.570 0.017 0.000 6.532 189 I HA -0.356 3.814 4.170 -0.001 0.000 0.126 189 I C 0.380 176.506 176.117 0.015 0.000 1.811 189 I CA 0.899 62.208 61.300 0.016 0.000 2.115 189 I CB -2.572 35.439 38.000 0.017 0.000 3.474 189 I HN 1.085 nan 8.210 nan 0.000 0.192 190 Q N -2.148 117.660 119.800 0.014 0.000 2.452 190 Q HA -0.228 4.112 4.340 -0.001 0.000 0.248 190 Q C 0.378 176.383 176.000 0.008 0.000 0.874 190 Q CA 1.674 57.484 55.803 0.012 0.000 1.208 190 Q CB -0.556 28.188 28.738 0.011 0.000 1.569 190 Q HN 0.718 nan 8.270 nan 0.000 0.579 191 R N -0.381 120.125 120.500 0.011 0.000 2.750 191 R HA 0.526 4.866 4.340 -0.001 0.000 0.281 191 R C -0.445 175.866 176.300 0.018 0.000 0.972 191 R CA -0.875 55.227 56.100 0.003 0.000 0.912 191 R CB 1.807 32.110 30.300 0.006 0.000 1.187 191 R HN -0.090 nan 8.270 nan 0.000 0.464 192 V N 4.265 124.182 119.914 0.005 0.000 2.475 192 V HA -0.109 4.011 4.120 -0.001 0.000 0.292 192 V C 0.406 176.580 176.094 0.133 0.000 1.003 192 V CA 0.279 62.611 62.300 0.054 0.000 1.120 192 V CB -0.229 31.597 31.823 0.004 0.000 0.937 192 V HN 0.835 nan 8.190 nan 0.000 0.476 193 N N 3.971 122.737 118.700 0.110 0.000 2.693 193 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 193 N C 1.232 176.790 175.510 0.081 0.000 1.119 193 N CA 1.664 54.771 53.050 0.096 0.000 0.717 193 N CB -1.232 37.324 38.487 0.114 0.000 1.071 193 N HN 1.467 nan 8.380 nan 0.000 0.555 194 G N -3.099 105.740 108.800 0.065 0.000 2.162 194 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.260 194 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.260 194 G C 0.872 175.805 174.900 0.054 0.000 0.976 194 G CA 1.139 46.268 45.100 0.048 0.000 0.655 194 G HN 0.601 nan 8.290 nan 0.000 0.533 195 S N -1.294 114.455 115.700 0.081 0.000 3.066 195 S HA 0.441 4.910 4.470 -0.001 0.000 0.235 195 S C 0.512 175.127 174.600 0.024 0.000 0.995 195 S CA 0.227 58.478 58.200 0.084 0.000 0.835 195 S CB 0.323 63.622 63.200 0.165 0.000 0.814 195 S HN 0.469 nan 8.310 nan 0.000 0.594 196 L N 2.477 123.685 121.223 -0.025 0.000 2.290 196 L HA 0.610 4.949 4.340 -0.001 0.000 0.284 196 L C 0.785 177.558 176.870 -0.162 0.000 1.078 196 L CA -0.128 54.584 54.840 -0.214 0.000 0.815 196 L CB 0.929 42.643 42.059 -0.575 0.000 1.162 196 L HN 0.305 nan 8.230 nan 0.000 0.435 197 A N 4.390 127.117 122.820 -0.155 0.000 2.275 197 A HA 0.323 4.643 4.320 -0.001 0.000 0.212 197 A C 0.223 177.770 177.584 -0.062 0.000 1.201 197 A CA 0.164 52.154 52.037 -0.080 0.000 0.843 197 A CB -0.019 18.953 19.000 -0.046 0.000 0.873 197 A HN 0.447 nan 8.150 nan 0.000 0.492 198 V N -0.005 119.846 119.914 -0.105 0.000 2.823 198 V HA 0.466 4.586 4.120 -0.001 0.000 0.312 198 V C 0.968 177.027 176.094 -0.058 0.000 1.072 198 V CA 0.234 62.513 62.300 -0.035 0.000 0.937 198 V CB 2.291 34.124 31.823 0.016 0.000 1.013 198 V HN 0.444 nan 8.190 nan 0.000 0.430 199 S N 5.166 120.872 115.700 0.010 0.000 2.524 199 S HA 0.415 4.885 4.470 -0.001 0.000 0.215 199 S C 0.533 175.118 174.600 -0.024 0.000 0.986 199 S CA -0.324 57.867 58.200 -0.015 0.000 0.911 199 S CB 0.100 63.310 63.200 0.016 0.000 0.805 199 S HN 0.689 nan 8.310 nan 0.000 0.501 200 R N 0.567 121.079 120.500 0.020 0.000 2.621 200 R HA 0.822 5.162 4.340 -0.001 0.000 0.284 200 R C -1.304 175.057 176.300 0.101 0.000 0.998 200 R CA -0.236 55.869 56.100 0.008 0.000 0.895 200 R CB 2.267 32.490 30.300 -0.129 0.000 1.195 200 R HN 0.299 nan 8.270 nan 0.000 0.450 201 A N 2.603 125.483 122.820 0.100 0.000 2.567 201 A HA 0.443 4.763 4.320 -0.001 0.000 0.291 201 A C -1.517 176.129 177.584 0.103 0.000 1.048 201 A CA -0.784 51.340 52.037 0.145 0.000 0.661 201 A CB 1.063 20.165 19.000 0.170 0.000 1.288 201 A HN 0.529 nan 8.150 nan 0.000 0.424 202 L N 1.486 122.768 121.223 0.098 0.000 2.418 202 L HA 0.609 4.948 4.340 -0.001 0.000 0.265 202 L C 1.447 178.220 176.870 -0.161 0.000 1.143 202 L CA 0.873 55.717 54.840 0.006 0.000 0.809 202 L CB 0.728 42.805 42.059 0.029 0.000 1.124 202 L HN 1.833 nan 8.230 nan 0.000 0.456 203 G N 0.782 109.343 108.800 -0.399 0.000 2.539 203 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.256 203 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.256 203 G C -0.124 174.283 174.900 -0.823 0.000 1.233 203 G CA -0.031 44.548 45.100 -0.868 0.000 0.936 203 G HN 0.816 nan 8.290 nan 0.000 0.571 204 D N -1.799 118.337 120.400 -0.440 0.000 2.723 204 D HA -0.168 4.472 4.640 -0.001 0.000 0.236 204 D C 0.910 177.197 176.300 -0.022 0.000 1.138 204 D CA 1.506 55.460 54.000 -0.077 0.000 0.676 204 D CB -1.285 39.533 40.800 0.029 0.000 1.069 204 D HN 0.599 nan 8.370 nan 0.000 0.430 205 Y N 0.161 120.541 120.300 0.135 0.000 2.403 205 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 205 Y C 2.099 178.041 175.900 0.070 0.000 1.143 205 Y CA 0.952 59.102 58.100 0.084 0.000 1.257 205 Y CB -0.057 38.415 38.460 0.021 0.000 0.984 205 Y HN 0.065 nan 8.280 nan 0.000 0.550 206 D N -1.120 119.373 120.400 0.155 0.000 2.265 206 D HA -0.192 4.447 4.640 -0.001 0.000 0.208 206 D C 0.845 177.034 176.300 -0.185 0.000 0.977 206 D CA 1.345 55.319 54.000 -0.044 0.000 0.871 206 D CB -0.331 40.366 40.800 -0.171 0.000 0.925 206 D HN 0.449 nan 8.370 nan 0.000 0.485 207 Y N -0.106 120.221 120.300 0.046 0.000 2.524 207 Y HA 0.237 4.786 4.550 -0.001 0.000 0.266 207 Y C 0.768 176.695 175.900 0.045 0.000 1.180 207 Y CA 0.085 58.205 58.100 0.034 0.000 1.244 207 Y CB 0.521 38.991 38.460 0.017 0.000 1.125 207 Y HN -0.209 nan 8.280 nan 0.000 0.524 208 K N -1.056 119.452 120.400 0.180 0.000 2.972 208 K HA 0.313 4.632 4.320 -0.001 0.000 0.209 208 K C -0.466 176.201 176.600 0.112 0.000 1.128 208 K CA 0.075 56.458 56.287 0.160 0.000 1.024 208 K CB 0.124 32.753 32.500 0.216 0.000 0.754 208 K HN 0.123 nan 8.250 nan 0.000 0.454 209 C N 1.146 120.487 119.300 0.069 0.000 2.849 209 C HA 0.223 4.682 4.460 -0.001 0.000 0.271 209 C C 0.560 175.563 174.990 0.022 0.000 1.519 209 C CA -0.507 58.533 59.018 0.036 0.000 1.783 209 C CB -0.334 27.415 27.740 0.016 0.000 2.869 209 C HN 0.159 nan 8.230 nan 0.000 0.527 210 V N 2.748 122.681 119.914 0.032 0.000 2.470 210 V HA 0.138 4.258 4.120 -0.001 0.000 0.276 210 V C 0.057 176.163 176.094 0.019 0.000 1.040 210 V CA 0.260 62.574 62.300 0.023 0.000 1.008 210 V CB 0.336 32.178 31.823 0.032 0.000 0.990 210 V HN 0.411 nan 8.190 nan 0.000 0.477 211 D N 3.975 124.382 120.400 0.011 0.000 2.443 211 D HA 0.300 4.939 4.640 -0.001 0.000 0.239 211 D C 1.258 177.565 176.300 0.011 0.000 1.136 211 D CA 1.444 55.449 54.000 0.009 0.000 0.879 211 D CB 1.087 41.890 40.800 0.004 0.000 1.195 211 D HN 0.953 nan 8.370 nan 0.000 0.443 212 G N 1.114 109.920 108.800 0.010 0.000 2.148 212 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 212 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 212 G C 0.158 175.066 174.900 0.014 0.000 0.981 212 G CA 0.183 45.290 45.100 0.010 0.000 0.670 212 G HN 0.390 nan 8.290 nan 0.000 0.528 213 K N 0.366 120.777 120.400 0.018 0.000 2.378 213 K HA 0.654 4.973 4.320 -0.001 0.000 0.252 213 K C 0.799 177.414 176.600 0.024 0.000 0.931 213 K CA -0.037 56.263 56.287 0.021 0.000 0.794 213 K CB 1.621 34.136 32.500 0.026 0.000 1.181 213 K HN 0.352 nan 8.250 nan 0.000 0.425 214 G N 2.035 110.850 108.800 0.024 0.000 2.651 214 G HA2 0.144 4.103 3.960 -0.001 0.000 0.260 214 G HA3 0.144 4.103 3.960 -0.001 0.000 0.260 214 G C -1.330 173.592 174.900 0.036 0.000 1.216 214 G CA -0.921 44.195 45.100 0.027 0.000 0.913 214 G HN 0.274 nan 8.290 nan 0.000 0.535 215 P HA -0.173 nan 4.420 nan 0.000 0.216 215 P C 1.743 179.074 177.300 0.052 0.000 1.150 215 P CA 2.338 65.472 63.100 0.057 0.000 0.843 215 P CB -0.126 31.612 31.700 0.063 0.000 0.787 216 T N -3.945 110.631 114.554 0.037 0.000 3.129 216 T HA 0.098 4.448 4.350 -0.001 0.000 0.251 216 T C 1.206 175.915 174.700 0.015 0.000 1.117 216 T CA 0.277 62.390 62.100 0.022 0.000 1.034 216 T CB -0.529 68.346 68.868 0.012 0.000 0.968 216 T HN 0.213 nan 8.240 nan 0.000 0.526 217 E N 0.642 120.857 120.200 0.024 0.000 2.501 217 E HA 0.166 4.516 4.350 -0.001 0.000 0.200 217 E C 0.361 176.981 176.600 0.033 0.000 1.016 217 E CA -0.368 56.046 56.400 0.023 0.000 0.921 217 E CB 0.354 30.067 29.700 0.021 0.000 1.034 217 E HN 0.464 nan 8.360 nan 0.000 0.468 218 Q N 0.433 120.260 119.800 0.044 0.000 2.407 218 Q HA 0.138 4.477 4.340 -0.001 0.000 0.214 218 Q C 1.585 177.626 176.000 0.069 0.000 1.043 218 Q CA 0.010 55.850 55.803 0.062 0.000 0.983 218 Q CB 0.943 29.730 28.738 0.082 0.000 1.211 218 Q HN 0.212 nan 8.270 nan 0.000 0.564 219 L N -0.178 121.106 121.223 0.101 0.000 2.043 219 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 219 L C 0.711 177.637 176.870 0.093 0.000 1.075 219 L CA 1.099 56.014 54.840 0.125 0.000 0.752 219 L CB -0.109 42.086 42.059 0.227 0.000 0.891 219 L HN 0.189 nan 8.230 nan 0.000 0.432 220 V N -0.946 119.024 119.914 0.094 0.000 2.487 220 V HA 0.279 4.399 4.120 -0.001 0.000 0.298 220 V C -0.168 175.944 176.094 0.031 0.000 1.028 220 V CA -0.524 61.786 62.300 0.016 0.000 0.860 220 V CB 1.715 33.503 31.823 -0.058 0.000 0.991 220 V HN 0.118 nan 8.190 nan 0.000 0.427 221 S N 6.023 121.724 115.700 0.001 0.000 2.489 221 S HA 0.564 5.034 4.470 -0.001 0.000 0.291 221 S C -1.766 172.847 174.600 0.022 0.000 1.151 221 S CA -1.560 56.643 58.200 0.006 0.000 1.082 221 S CB 1.895 65.075 63.200 -0.033 0.000 1.019 221 S HN 0.638 nan 8.310 nan 0.000 0.492 222 P HA 0.127 nan 4.420 nan 0.000 0.255 222 P C -0.043 177.346 177.300 0.149 0.000 1.248 222 P CA 0.012 63.202 63.100 0.150 0.000 0.807 222 P CB -0.048 31.754 31.700 0.170 0.000 1.150 223 E N 2.655 122.869 120.200 0.024 0.000 2.299 223 E HA 0.134 4.483 4.350 -0.001 0.000 0.272 223 E C -1.968 174.524 176.600 -0.179 0.000 1.043 223 E CA -2.041 54.329 56.400 -0.050 0.000 0.895 223 E CB 0.607 30.272 29.700 -0.058 0.000 1.011 223 E HN 0.172 nan 8.360 nan 0.000 0.432 224 P HA 0.159 nan 4.420 nan 0.000 0.282 224 P C -1.138 176.030 177.300 -0.219 0.000 1.259 224 P CA -0.388 62.435 63.100 -0.461 0.000 0.826 224 P CB 0.966 31.967 31.700 -1.166 0.000 1.064 225 E N 0.081 120.236 120.200 -0.074 0.000 2.216 225 E HA 0.437 4.787 4.350 -0.001 0.000 0.279 225 E C -0.748 175.694 176.600 -0.262 0.000 0.997 225 E CA -0.946 55.357 56.400 -0.162 0.000 0.817 225 E CB 1.456 31.113 29.700 -0.072 0.000 1.096 225 E HN 0.155 nan 8.360 nan 0.000 0.393 226 V N 3.567 123.268 119.914 -0.354 0.000 2.531 226 V HA 0.294 4.413 4.120 -0.001 0.000 0.301 226 V C -1.301 174.662 176.094 -0.220 0.000 1.034 226 V CA -0.914 61.306 62.300 -0.133 0.000 0.865 226 V CB 0.658 32.504 31.823 0.038 0.000 0.995 226 V HN 0.573 nan 8.190 nan 0.000 0.424 227 Y N 2.541 122.997 120.300 0.260 0.000 2.326 227 Y HA 0.526 5.075 4.550 -0.001 0.000 0.331 227 Y C 0.284 176.260 175.900 0.126 0.000 0.962 227 Y CA -0.632 57.591 58.100 0.204 0.000 1.167 227 Y CB 1.471 40.093 38.460 0.270 0.000 1.148 227 Y HN 0.626 nan 8.280 nan 0.000 0.463 228 E N 4.544 124.842 120.200 0.162 0.000 2.216 228 E HA 0.391 4.741 4.350 -0.001 0.000 0.279 228 E C -1.429 175.144 176.600 -0.045 0.000 0.997 228 E CA -0.393 55.961 56.400 -0.077 0.000 0.817 228 E CB 1.184 30.719 29.700 -0.274 0.000 1.096 228 E HN 0.558 nan 8.360 nan 0.000 0.393 229 I N 5.060 125.581 120.570 -0.082 0.000 2.499 229 I HA 0.260 4.430 4.170 -0.001 0.000 0.288 229 I C 0.302 176.394 176.117 -0.043 0.000 1.048 229 I CA -0.955 60.326 61.300 -0.033 0.000 1.062 229 I CB 1.419 39.414 38.000 -0.008 0.000 1.238 229 I HN 0.624 nan 8.210 nan 0.000 0.426 230 L N 6.001 127.197 121.223 -0.046 0.000 2.490 230 L HA 0.127 4.467 4.340 -0.001 0.000 0.274 230 L C 0.955 177.701 176.870 -0.206 0.000 1.201 230 L CA -0.044 54.683 54.840 -0.188 0.000 0.869 230 L CB 0.228 42.192 42.059 -0.158 0.000 1.123 230 L HN 0.501 nan 8.230 nan 0.000 0.484 231 R N 2.469 122.802 120.500 -0.278 0.000 2.594 231 R HA 0.529 4.869 4.340 -0.001 0.000 0.272 231 R C -0.361 175.798 176.300 -0.235 0.000 1.074 231 R CA -0.286 55.653 56.100 -0.267 0.000 1.105 231 R CB 0.834 30.970 30.300 -0.273 0.000 1.008 231 R HN 0.698 nan 8.270 nan 0.000 0.472 232 A N 1.703 124.373 122.820 -0.251 0.000 2.454 232 A HA 0.322 4.641 4.320 -0.001 0.000 0.302 232 A C 0.020 177.481 177.584 -0.205 0.000 1.079 232 A CA -0.801 51.119 52.037 -0.195 0.000 0.731 232 A CB 1.350 20.252 19.000 -0.163 0.000 1.299 232 A HN 0.732 nan 8.150 nan 0.000 0.413 233 E N 0.632 120.748 120.200 -0.141 0.000 2.209 233 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 233 E C 0.726 177.263 176.600 -0.104 0.000 0.993 233 E CA 1.827 58.163 56.400 -0.107 0.000 0.819 233 E CB -0.042 29.616 29.700 -0.070 0.000 0.745 233 E HN 0.734 nan 8.360 nan 0.000 0.477 234 E N 0.804 120.932 120.200 -0.120 0.000 2.502 234 E HA 0.013 4.362 4.350 -0.001 0.000 0.194 234 E C -0.343 176.176 176.600 -0.136 0.000 1.062 234 E CA 0.140 56.476 56.400 -0.107 0.000 0.867 234 E CB -0.004 29.631 29.700 -0.108 0.000 0.888 234 E HN 0.190 nan 8.360 nan 0.000 0.510 235 D N 1.156 121.421 120.400 -0.226 0.000 2.493 235 D HA -0.034 4.606 4.640 -0.001 0.000 0.240 235 D C 0.744 177.004 176.300 -0.066 0.000 1.142 235 D CA 0.518 54.330 54.000 -0.314 0.000 0.872 235 D CB 0.930 41.214 40.800 -0.860 0.000 1.173 235 D HN 0.214 nan 8.370 nan 0.000 0.467 236 E N 1.266 121.521 120.200 0.092 0.000 2.192 236 E HA 0.142 4.491 4.350 -0.001 0.000 0.196 236 E C 0.102 177.039 176.600 0.561 0.000 0.922 236 E CA 0.159 56.732 56.400 0.289 0.000 0.924 236 E CB 0.564 30.400 29.700 0.226 0.000 0.911 236 E HN 0.539 nan 8.360 nan 0.000 0.478 237 F N -0.732 119.494 119.950 0.460 0.000 2.719 237 F HA 0.556 5.083 4.527 -0.000 0.000 0.309 237 F C -1.522 174.482 175.800 0.340 0.000 1.138 237 F CA -1.283 56.908 58.000 0.318 0.000 0.943 237 F CB 1.060 40.139 39.000 0.132 0.000 1.304 237 F HN -0.298 nan 8.300 nan 0.000 0.445 238 I N 3.024 123.888 120.570 0.490 0.000 2.441 238 I HA 0.503 4.673 4.170 -0.001 0.000 0.295 238 I C -0.760 175.587 176.117 0.383 0.000 0.994 238 I CA -0.843 60.718 61.300 0.435 0.000 1.144 238 I CB 2.079 40.269 38.000 0.317 0.000 1.314 238 I HN 0.530 nan 8.210 nan 0.000 0.445 239 I N 6.577 127.408 120.570 0.436 0.000 2.404 239 I HA 0.418 4.587 4.170 -0.001 0.000 0.293 239 I C -0.762 175.580 176.117 0.374 0.000 0.992 239 I CA -0.605 60.898 61.300 0.340 0.000 1.149 239 I CB 1.540 39.782 38.000 0.402 0.000 1.315 239 I HN 0.261 nan 8.210 nan 0.000 0.446 240 L N 6.220 127.589 121.223 0.243 0.000 2.341 240 L HA 0.900 5.240 4.340 -0.001 0.000 0.278 240 L C -0.159 176.836 176.870 0.208 0.000 1.005 240 L CA -0.371 54.630 54.840 0.269 0.000 0.818 240 L CB 1.684 43.831 42.059 0.147 0.000 1.259 240 L HN 0.749 nan 8.230 nan 0.000 0.418 244 G N 1.220 110.085 108.800 0.108 0.000 2.471 244 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.219 244 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.219 244 G C 1.481 176.387 174.900 0.011 0.000 1.125 244 G CA 1.010 46.157 45.100 0.079 0.000 0.775 244 G HN 0.346 nan 8.290 nan 0.000 0.548 245 I N -1.035 119.481 120.570 -0.089 0.000 2.512 245 I HA 0.061 4.230 4.170 -0.001 0.000 0.247 245 I C 2.340 178.341 176.117 -0.192 0.000 1.094 245 I CA 0.494 61.643 61.300 -0.252 0.000 1.427 245 I CB -0.891 36.778 38.000 -0.552 0.000 1.149 245 I HN 0.281 nan 8.210 nan 0.000 0.438 246 W N 1.798 123.116 121.300 0.031 0.000 2.421 246 W HA -0.159 4.501 4.660 -0.000 0.000 0.270 246 W C 2.030 178.557 176.519 0.013 0.000 1.233 246 W CA 0.152 57.508 57.345 0.019 0.000 1.226 246 W CB -0.456 29.015 29.460 0.018 0.000 1.121 246 W HN 0.141 nan 8.180 nan 0.000 0.579 247 D N -0.006 120.514 120.400 0.199 0.000 2.182 247 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 247 D C 2.138 178.487 176.300 0.081 0.000 0.986 247 D CA 1.972 56.045 54.000 0.122 0.000 0.847 247 D CB -0.266 40.589 40.800 0.092 0.000 0.942 247 D HN 0.248 nan 8.370 nan 0.000 0.467 248 V N -3.922 116.027 119.914 0.058 0.000 3.556 248 V HA 0.351 4.471 4.120 -0.001 0.000 0.287 248 V C 0.415 176.519 176.094 0.017 0.000 1.422 248 V CA -0.230 62.085 62.300 0.024 0.000 1.038 248 V CB 0.166 31.989 31.823 -0.001 0.000 0.850 248 V HN -0.111 nan 8.190 nan 0.000 0.437 249 M N 2.062 121.694 119.600 0.052 0.000 2.326 249 M HA 0.545 5.025 4.480 -0.001 0.000 0.292 249 M C -0.118 176.307 176.300 0.208 0.000 1.081 249 M CA -0.294 55.048 55.300 0.069 0.000 0.919 249 M CB 2.684 35.270 32.600 -0.024 0.000 1.634 249 M HN 0.331 nan 8.290 nan 0.000 0.451 250 S N 1.313 117.116 115.700 0.171 0.000 2.624 250 S HA 0.302 4.771 4.470 -0.001 0.000 0.263 250 S C 0.722 175.487 174.600 0.276 0.000 1.287 250 S CA -0.479 57.834 58.200 0.187 0.000 0.990 250 S CB 0.775 64.033 63.200 0.097 0.000 0.950 250 S HN 0.711 nan 8.310 nan 0.000 0.561 251 N N 2.255 121.067 118.700 0.186 0.000 2.036 251 N HA -0.170 4.569 4.740 -0.001 0.000 0.195 251 N C 1.885 177.525 175.510 0.217 0.000 1.037 251 N CA 1.939 55.100 53.050 0.185 0.000 0.855 251 N CB -0.618 37.846 38.487 -0.038 0.000 1.033 251 N HN 0.895 nan 8.380 nan 0.000 0.423 252 E N 0.986 121.274 120.200 0.145 0.000 2.107 252 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 252 E C 1.629 178.327 176.600 0.162 0.000 0.982 252 E CA 0.923 57.415 56.400 0.155 0.000 0.809 252 E CB -0.508 29.255 29.700 0.105 0.000 0.756 252 E HN 0.512 nan 8.360 nan 0.000 0.459 253 E N 0.231 120.518 120.200 0.145 0.000 2.106 253 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 253 E C 2.077 178.771 176.600 0.156 0.000 0.984 253 E CA 0.690 57.167 56.400 0.129 0.000 0.806 253 E CB 0.049 29.806 29.700 0.096 0.000 0.750 253 E HN 0.181 nan 8.360 nan 0.000 0.458 254 L N 0.312 121.649 121.223 0.191 0.000 2.131 254 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 254 L C 2.202 179.197 176.870 0.209 0.000 1.087 254 L CA 1.290 56.238 54.840 0.181 0.000 0.767 254 L CB -0.646 41.496 42.059 0.137 0.000 0.917 254 L HN 0.252 nan 8.230 nan 0.000 0.441 255 C N -0.132 119.309 119.300 0.235 0.000 2.413 255 C HA -0.149 4.310 4.460 -0.001 0.000 0.276 255 C C 2.721 177.712 174.990 0.002 0.000 1.248 255 C CA 1.101 60.218 59.018 0.165 0.000 1.742 255 C CB -0.777 27.064 27.740 0.169 0.000 2.017 255 C HN 0.672 nan 8.230 nan 0.000 0.481 256 E N 0.091 120.339 120.200 0.080 0.000 2.077 256 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 256 E C 1.887 178.523 176.600 0.059 0.000 0.989 256 E CA 1.513 57.957 56.400 0.074 0.000 0.800 256 E CB -0.658 29.114 29.700 0.120 0.000 0.746 256 E HN 0.691 nan 8.360 nan 0.000 0.452 257 Y N 0.301 120.596 120.300 -0.008 0.000 2.070 257 Y HA -0.228 4.321 4.550 -0.001 0.000 0.280 257 Y C 2.174 178.042 175.900 -0.054 0.000 1.148 257 Y CA 2.091 60.174 58.100 -0.028 0.000 1.125 257 Y CB -0.630 37.813 38.460 -0.029 0.000 0.975 257 Y HN -0.025 nan 8.280 nan 0.000 0.492 258 V N 0.666 120.528 119.914 -0.087 0.000 2.287 258 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 258 V C 2.383 178.291 176.094 -0.310 0.000 1.053 258 V CA 2.365 64.500 62.300 -0.274 0.000 1.027 258 V CB -0.806 30.769 31.823 -0.414 0.000 0.646 258 V HN 0.282 nan 8.190 nan 0.000 0.447 259 K N 1.347 121.626 120.400 -0.201 0.000 2.044 259 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 259 K C 2.366 178.913 176.600 -0.089 0.000 1.049 259 K CA 2.130 58.365 56.287 -0.086 0.000 0.927 259 K CB -0.693 31.793 32.500 -0.024 0.000 0.713 259 K HN 0.636 nan 8.250 nan 0.000 0.443 260 S N -0.288 115.334 115.700 -0.130 0.000 2.423 260 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 260 S C 1.824 176.323 174.600 -0.167 0.000 1.014 260 S CA 0.489 58.608 58.200 -0.134 0.000 0.965 260 S CB -0.227 62.883 63.200 -0.151 0.000 0.785 260 S HN 0.197 nan 8.310 nan 0.000 0.495 261 R N 1.093 121.451 120.500 -0.236 0.000 2.100 261 R HA 0.329 4.668 4.340 -0.001 0.000 0.220 261 R C 2.274 178.560 176.300 -0.023 0.000 1.091 261 R CA 0.611 56.653 56.100 -0.097 0.000 0.986 261 R CB -1.259 29.004 30.300 -0.062 0.000 0.888 261 R HN 0.445 nan 8.270 nan 0.000 0.444 262 L N 1.114 122.274 121.223 -0.105 0.000 2.265 262 L HA -0.131 4.209 4.340 -0.001 0.000 0.215 262 L C 2.026 178.873 176.870 -0.038 0.000 1.117 262 L CA 1.160 55.947 54.840 -0.089 0.000 0.782 262 L CB -0.317 41.678 42.059 -0.107 0.000 0.914 262 L HN 0.223 nan 8.230 nan 0.000 0.441 263 E N -0.382 119.801 120.200 -0.027 0.000 2.204 263 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 263 E C 1.932 178.532 176.600 0.000 0.000 0.990 263 E CA 1.608 58.002 56.400 -0.009 0.000 0.821 263 E CB 0.135 29.828 29.700 -0.013 0.000 0.750 263 E HN 0.549 nan 8.360 nan 0.000 0.477 264 V N -3.463 116.463 119.914 0.020 0.000 3.635 264 V HA 0.239 4.359 4.120 -0.001 0.000 0.266 264 V C 0.483 176.614 176.094 0.061 0.000 1.316 264 V CA -0.278 62.051 62.300 0.049 0.000 1.060 264 V CB 1.287 33.152 31.823 0.070 0.000 0.820 264 V HN -0.021 nan 8.190 nan 0.000 0.447 265 S N 1.604 117.320 115.700 0.027 0.000 2.547 265 S HA 0.515 4.985 4.470 -0.001 0.000 0.281 265 S C -0.266 174.261 174.600 -0.121 0.000 1.118 265 S CA 0.159 58.318 58.200 -0.069 0.000 0.947 265 S CB 1.889 64.974 63.200 -0.193 0.000 1.053 265 S HN 0.643 nan 8.310 nan 0.000 0.482 266 D N 1.994 122.313 120.400 -0.134 0.000 2.368 266 D HA 0.112 4.752 4.640 -0.001 0.000 0.218 266 D C -0.102 176.075 176.300 -0.206 0.000 1.112 266 D CA -0.174 53.738 54.000 -0.146 0.000 0.834 266 D CB 0.057 40.795 40.800 -0.104 0.000 0.953 266 D HN 0.385 nan 8.370 nan 0.000 0.505 267 D N 1.285 121.530 120.400 -0.259 0.000 2.393 267 D HA 0.065 4.704 4.640 -0.001 0.000 0.232 267 D C 1.396 177.487 176.300 -0.348 0.000 1.192 267 D CA -0.267 53.543 54.000 -0.317 0.000 0.882 267 D CB 0.720 41.321 40.800 -0.333 0.000 1.038 267 D HN 0.091 nan 8.370 nan 0.000 0.499 268 L N 2.706 123.745 121.223 -0.307 0.000 2.141 268 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 268 L C 2.093 178.802 176.870 -0.268 0.000 1.094 268 L CA 0.774 55.449 54.840 -0.275 0.000 0.763 268 L CB -0.176 41.745 42.059 -0.229 0.000 0.908 268 L HN 0.408 nan 8.230 nan 0.000 0.437 269 E N 0.389 120.429 120.200 -0.266 0.000 2.051 269 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 269 E C 1.876 178.296 176.600 -0.301 0.000 0.991 269 E CA 1.538 57.800 56.400 -0.230 0.000 0.799 269 E CB -0.126 29.467 29.700 -0.179 0.000 0.748 269 E HN 0.403 nan 8.360 nan 0.000 0.449 270 N N 0.499 118.948 118.700 -0.418 0.000 2.043 270 N HA -0.165 4.575 4.740 -0.001 0.000 0.193 270 N C 1.770 176.757 175.510 -0.872 0.000 1.037 270 N CA 1.382 54.025 53.050 -0.679 0.000 0.851 270 N CB -0.225 37.789 38.487 -0.788 0.000 1.027 270 N HN -0.061 nan 8.380 nan 0.000 0.422 271 V N 0.136 119.640 119.914 -0.684 0.000 2.282 271 V HA -0.362 3.758 4.120 -0.001 0.000 0.249 271 V C 2.604 178.599 176.094 -0.165 0.000 1.057 271 V CA 1.862 63.931 62.300 -0.385 0.000 1.032 271 V CB -0.870 30.781 31.823 -0.287 0.000 0.645 271 V HN 0.544 nan 8.190 nan 0.000 0.447 272 C N 0.133 119.317 119.300 -0.193 0.000 2.429 272 C HA -0.133 4.327 4.460 -0.001 0.000 0.277 272 C C 2.694 177.646 174.990 -0.064 0.000 1.262 272 C CA 1.078 60.028 59.018 -0.114 0.000 1.733 272 C CB -1.521 26.142 27.740 -0.129 0.000 2.010 272 C HN 0.642 nan 8.230 nan 0.000 0.483 273 N N -0.102 118.529 118.700 -0.114 0.000 2.166 273 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 273 N C 1.477 177.065 175.510 0.130 0.000 1.019 273 N CA 1.210 54.239 53.050 -0.035 0.000 0.856 273 N CB -0.375 38.056 38.487 -0.093 0.000 0.993 273 N HN 0.608 nan 8.380 nan 0.000 0.426 274 W N 1.366 122.650 121.300 -0.027 0.000 2.358 274 W HA 0.010 4.670 4.660 0.001 0.000 0.303 274 W C 2.296 178.852 176.519 0.062 0.000 1.208 274 W CA 0.134 57.491 57.345 0.020 0.000 1.274 274 W CB -1.177 28.305 29.460 0.036 0.000 1.138 274 W HN -0.151 nan 8.180 nan 0.000 0.515 275 V N 0.098 120.205 119.914 0.322 0.000 2.255 275 V HA -0.327 3.793 4.120 -0.001 0.000 0.247 275 V C 2.228 178.307 176.094 -0.025 0.000 1.051 275 V CA 1.925 64.300 62.300 0.124 0.000 1.018 275 V CB -1.404 30.453 31.823 0.058 0.000 0.641 275 V HN -0.043 nan 8.190 nan 0.000 0.445 276 V N 0.095 120.010 119.914 0.001 0.000 2.295 276 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 276 V C 2.299 178.390 176.094 -0.004 0.000 1.049 276 V CA 2.288 64.578 62.300 -0.016 0.000 1.024 276 V CB -0.728 31.094 31.823 -0.002 0.000 0.648 276 V HN 0.564 nan 8.190 nan 0.000 0.447 277 D N -0.229 120.175 120.400 0.008 0.000 2.144 277 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 277 D C 2.290 178.496 176.300 -0.157 0.000 0.984 277 D CA 1.814 55.794 54.000 -0.033 0.000 0.834 277 D CB -0.377 40.397 40.800 -0.044 0.000 0.955 277 D HN 0.400 nan 8.370 nan 0.000 0.465 278 T N 0.039 114.479 114.554 -0.189 0.000 2.746 278 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 278 T C 2.230 176.842 174.700 -0.146 0.000 1.039 278 T CA 0.936 62.876 62.100 -0.266 0.000 1.142 278 T CB -0.416 68.177 68.868 -0.459 0.000 0.866 278 T HN 0.242 nan 8.240 nan 0.000 0.444 279 C N 0.844 120.074 119.300 -0.118 0.000 2.440 279 C HA 0.112 4.572 4.460 -0.001 0.000 0.278 279 C C 2.602 177.616 174.990 0.040 0.000 1.295 279 C CA -0.072 58.910 59.018 -0.060 0.000 1.738 279 C CB -1.332 26.358 27.740 -0.083 0.000 1.987 279 C HN 0.482 nan 8.230 nan 0.000 0.492 280 L N 0.569 121.849 121.223 0.094 0.000 2.042 280 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 280 L C 2.406 179.427 176.870 0.251 0.000 1.076 280 L CA 2.146 57.104 54.840 0.197 0.000 0.749 280 L CB -0.864 41.320 42.059 0.208 0.000 0.893 280 L HN 0.356 nan 8.230 nan 0.000 0.432 281 H N -0.221 118.870 119.070 0.035 0.000 2.423 281 H HA -0.034 4.522 4.556 -0.001 0.000 0.297 281 H C 1.932 177.262 175.328 0.004 0.000 1.075 281 H CA 1.327 57.389 56.048 0.023 0.000 1.342 281 H CB -0.079 29.677 29.762 -0.010 0.000 1.395 281 H HN 0.350 nan 8.280 nan 0.000 0.530 282 K N -0.713 119.752 120.400 0.110 0.000 2.486 282 K HA 0.078 4.398 4.320 -0.001 0.000 0.194 282 K C 0.774 177.387 176.600 0.021 0.000 1.033 282 K CA 0.624 56.932 56.287 0.035 0.000 1.004 282 K CB 0.582 33.078 32.500 -0.007 0.000 0.798 282 K HN 0.463 nan 8.250 nan 0.000 0.495 283 G N 0.988 109.815 108.800 0.046 0.000 2.168 283 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.197 283 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.197 283 G C 0.011 174.910 174.900 -0.002 0.000 0.997 283 G CA -0.007 45.093 45.100 0.000 0.000 0.658 283 G HN 0.234 nan 8.290 nan 0.000 0.513 284 S N -0.028 115.709 115.700 0.061 0.000 2.515 284 S HA 0.404 4.873 4.470 -0.001 0.000 0.285 284 S C 1.441 176.141 174.600 0.167 0.000 1.265 284 S CA 0.181 58.430 58.200 0.083 0.000 1.079 284 S CB 0.383 63.634 63.200 0.085 0.000 0.877 284 S HN 0.432 nan 8.310 nan 0.000 0.493 285 R N 2.553 123.122 120.500 0.115 0.000 2.427 285 R HA 0.215 4.554 4.340 -0.001 0.000 0.262 285 R C -0.194 176.372 176.300 0.443 0.000 0.943 285 R CA -0.263 55.970 56.100 0.221 0.000 1.081 285 R CB 0.244 30.374 30.300 -0.283 0.000 1.166 285 R HN 0.550 nan 8.270 nan 0.000 0.534 286 D N 0.489 121.073 120.400 0.307 0.000 2.388 286 D HA 0.104 4.743 4.640 -0.001 0.000 0.254 286 D C -0.355 176.073 176.300 0.213 0.000 1.111 286 D CA -0.462 53.694 54.000 0.260 0.000 0.993 286 D CB 0.745 41.656 40.800 0.185 0.000 1.118 286 D HN -0.012 nan 8.370 nan 0.000 0.502 287 N N 0.469 119.270 118.700 0.168 0.000 2.374 287 N HA 0.141 4.881 4.740 -0.001 0.000 0.241 287 N C -0.282 175.296 175.510 0.114 0.000 1.262 287 N CA 0.339 53.468 53.050 0.131 0.000 0.880 287 N CB 0.659 39.215 38.487 0.116 0.000 1.105 287 N HN 0.300 nan 8.380 nan 0.000 0.438 288 M N 0.991 120.645 119.600 0.091 0.000 2.386 288 M HA 0.298 4.777 4.480 -0.001 0.000 0.293 288 M C -1.300 175.032 176.300 0.053 0.000 1.120 288 M CA -0.453 54.881 55.300 0.058 0.000 0.909 288 M CB 2.243 34.862 32.600 0.032 0.000 1.661 288 M HN 0.366 nan 8.290 nan 0.000 0.452 289 S N 2.976 118.700 115.700 0.039 0.000 2.571 289 S HA 0.736 5.205 4.470 -0.001 0.000 0.284 289 S C -1.409 173.186 174.600 -0.008 0.000 1.128 289 S CA -0.688 57.536 58.200 0.041 0.000 0.970 289 S CB 2.067 65.329 63.200 0.104 0.000 1.039 289 S HN 0.708 nan 8.310 nan 0.000 0.485 290 I N 2.876 123.424 120.570 -0.037 0.000 2.582 290 I HA 0.688 4.858 4.170 -0.001 0.000 0.292 290 I C -1.613 174.471 176.117 -0.055 0.000 1.066 290 I CA -0.764 60.500 61.300 -0.060 0.000 1.053 290 I CB 1.467 39.404 38.000 -0.105 0.000 1.241 290 I HN 0.400 nan 8.210 nan 0.000 0.421 291 V N 7.566 127.459 119.914 -0.035 0.000 2.448 291 V HA 0.444 4.564 4.120 -0.001 0.000 0.295 291 V C -0.688 175.363 176.094 -0.071 0.000 1.025 291 V CA -0.647 61.621 62.300 -0.052 0.000 0.859 291 V CB 1.603 33.400 31.823 -0.043 0.000 0.988 291 V HN 0.528 nan 8.190 nan 0.000 0.431 292 L N 6.764 127.927 121.223 -0.101 0.000 2.305 292 L HA 0.706 5.045 4.340 -0.001 0.000 0.284 292 L C -0.605 176.155 176.870 -0.183 0.000 1.013 292 L CA -0.022 54.742 54.840 -0.126 0.000 0.819 292 L CB 1.714 43.669 42.059 -0.173 0.000 1.227 292 L HN 0.439 nan 8.230 nan 0.000 0.417 293 V N 5.017 124.796 119.914 -0.224 0.000 2.350 293 V HA 0.377 4.496 4.120 -0.001 0.000 0.285 293 V C -0.270 175.661 176.094 -0.271 0.000 1.014 293 V CA -0.527 61.537 62.300 -0.393 0.000 0.831 293 V CB 1.106 32.508 31.823 -0.700 0.000 1.000 293 V HN 0.869 nan 8.190 nan 0.000 0.433 294 C N 5.233 124.403 119.300 -0.216 0.000 2.365 294 C HA 0.677 5.137 4.460 -0.001 0.000 0.351 294 C C 0.304 175.173 174.990 -0.203 0.000 1.240 294 C CA -0.741 58.230 59.018 -0.078 0.000 2.062 294 C CB 0.250 27.991 27.740 0.003 0.000 2.387 294 C HN 0.689 nan 8.230 nan 0.000 0.537 295 F N 0.000 120.015 119.950 0.108 0.000 2.286 295 F HA 0.000 4.527 4.527 0.000 0.000 0.279 295 F CA 0.000 58.045 58.000 0.076 0.000 1.383 295 F CB 0.000 39.038 39.000 0.063 0.000 1.145 295 F HN 0.000 nan 8.300 nan 0.000 0.574