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 3l9r_1_A DATA FIRST_RESID 3 DATA SEQUENCE VFQGPTSFHL MQISTFVNST WAQNQGSGWL DDLQIHGWES DSGTAIFLKP DATA SEQUENCE WSKGNFSDDE VTELVDLFRA YFIGFTREVQ DRVNEFQLEY PFVIQVTAGc DATA SEQUENCE ELHSGXAIES SLRGALGGLD FVSIQNHScV PAPDSGSRGQ KFcALTTQYQ DATA SEQUENCE GISDIIERLL SETcPRYLLG VLDAGKAELQ RQVKPEAWLS SGPTPGPGRL DATA SEQUENCE LLVcHVSGFY PKPVRVMWMR GEQEQPGTQQ GDLMPNADWT WYLRVTLNVA DATA SEQUENCE AGEAAGLNcR VKHSSLGDQD IILYWH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.130 176.094 0.061 0.000 1.182 3 V CA 0.000 62.317 62.300 0.028 0.000 1.235 3 V CB 0.000 31.841 31.823 0.031 0.000 1.184 4 F N 3.325 123.259 119.950 -0.026 0.000 2.467 4 F HA 0.667 5.194 4.527 0.000 0.000 0.362 4 F C 0.417 176.201 175.800 -0.026 0.000 1.090 4 F CA -0.390 57.597 58.000 -0.022 0.000 1.202 4 F CB 1.022 40.011 39.000 -0.019 0.000 1.113 4 F HN 0.306 nan 8.300 nan 0.000 0.541 5 Q N 4.921 124.254 119.800 -0.778 0.000 2.241 5 Q HA 0.544 4.885 4.340 0.000 0.000 0.254 5 Q C 0.514 176.191 176.000 -0.540 0.000 0.917 5 Q CA 0.158 55.666 55.803 -0.491 0.000 0.919 5 Q CB 1.279 29.843 28.738 -0.291 0.000 1.237 5 Q HN 1.097 nan 8.270 nan 0.000 0.434 6 G N 3.305 111.963 108.800 -0.237 0.000 2.693 6 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 6 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 6 G C -2.554 172.371 174.900 0.042 0.000 1.354 6 G CA -0.900 44.160 45.100 -0.067 0.000 0.873 6 G HN 0.522 nan 8.290 nan 0.000 0.562 7 P HA 0.304 nan 4.420 nan 0.000 0.272 7 P C 0.628 178.089 177.300 0.267 0.000 1.223 7 P CA 0.954 64.163 63.100 0.181 0.000 0.784 7 P CB 0.956 32.764 31.700 0.180 0.000 0.923 8 T N -3.206 111.461 114.554 0.188 0.000 3.145 8 T HA 0.290 4.640 4.350 0.000 0.000 0.281 8 T C 0.279 174.999 174.700 0.033 0.000 1.003 8 T CA -0.214 61.950 62.100 0.107 0.000 0.901 8 T CB -0.485 68.394 68.868 0.018 0.000 1.112 8 T HN 0.532 nan 8.240 nan 0.000 0.535 9 S N 0.544 116.298 115.700 0.090 0.000 2.556 9 S HA 0.780 5.250 4.470 0.000 0.000 0.271 9 S C -1.591 173.081 174.600 0.120 0.000 1.135 9 S CA -0.939 57.289 58.200 0.047 0.000 0.858 9 S CB 2.002 65.246 63.200 0.073 0.000 1.114 9 S HN 0.293 nan 8.310 nan 0.000 0.468 10 F N 1.556 121.407 119.950 -0.165 0.000 2.529 10 F HA 0.729 5.257 4.527 0.000 0.000 0.320 10 F C -1.115 174.488 175.800 -0.328 0.000 1.118 10 F CA -0.343 57.630 58.000 -0.045 0.000 0.915 10 F CB 1.682 40.769 39.000 0.145 0.000 1.161 10 F HN 0.891 nan 8.300 nan 0.000 0.445 11 H N 5.357 123.970 119.070 -0.762 0.000 2.759 11 H HA 0.488 5.045 4.556 0.000 0.000 0.354 11 H C -0.930 173.928 175.328 -0.783 0.000 1.074 11 H CA -0.774 54.903 56.048 -0.619 0.000 1.226 11 H CB 1.920 31.530 29.762 -0.253 0.000 1.648 11 H HN 0.558 nan 8.280 nan 0.000 0.529 12 L N 3.602 124.538 121.223 -0.479 0.000 2.426 12 L HA 0.300 4.640 4.340 0.000 0.000 0.271 12 L C -0.105 176.678 176.870 -0.144 0.000 1.169 12 L CA 0.376 55.040 54.840 -0.293 0.000 0.836 12 L CB 0.365 42.185 42.059 -0.398 0.000 1.112 12 L HN 0.498 nan 8.230 nan 0.000 0.465 13 M N 3.990 123.560 119.600 -0.050 0.000 2.327 13 M HA 0.353 4.833 4.480 0.000 0.000 0.298 13 M C -0.893 175.399 176.300 -0.014 0.000 1.065 13 M CA -0.394 54.882 55.300 -0.041 0.000 0.916 13 M CB 2.387 34.969 32.600 -0.031 0.000 1.630 13 M HN 0.545 nan 8.290 nan 0.000 0.442 14 Q N 3.863 123.640 119.800 -0.038 0.000 2.340 14 Q HA 0.720 5.060 4.340 0.000 0.000 0.268 14 Q C -1.974 174.026 176.000 0.000 0.000 1.031 14 Q CA -0.563 55.255 55.803 0.025 0.000 0.804 14 Q CB 1.963 30.704 28.738 0.005 0.000 1.286 14 Q HN 0.794 nan 8.270 nan 0.000 0.448 15 I N 2.592 123.168 120.570 0.010 0.000 2.439 15 I HA 0.332 4.503 4.170 0.000 0.000 0.285 15 I C -0.882 175.229 176.117 -0.011 0.000 1.021 15 I CA -0.490 60.813 61.300 0.005 0.000 1.091 15 I CB 2.223 40.227 38.000 0.005 0.000 1.242 15 I HN 0.473 nan 8.210 nan 0.000 0.439 16 S N 3.681 119.405 115.700 0.039 0.000 2.596 16 S HA 0.499 4.969 4.470 0.000 0.000 0.318 16 S C -0.264 174.325 174.600 -0.019 0.000 1.097 16 S CA -0.598 57.605 58.200 0.005 0.000 1.080 16 S CB 1.563 64.924 63.200 0.269 0.000 0.991 16 S HN 0.531 nan 8.310 nan 0.000 0.471 17 T N 3.700 118.132 114.554 -0.203 0.000 2.771 17 T HA 0.525 4.875 4.350 0.000 0.000 0.281 17 T C -0.856 173.623 174.700 -0.368 0.000 0.982 17 T CA -0.238 61.794 62.100 -0.114 0.000 0.978 17 T CB 0.111 69.005 68.868 0.043 0.000 0.930 17 T HN 0.365 nan 8.240 nan 0.000 0.447 18 F N 2.494 122.314 119.950 -0.218 0.000 2.382 18 F HA 0.381 4.909 4.527 0.000 0.000 0.361 18 F C 0.933 176.675 175.800 -0.097 0.000 1.109 18 F CA -0.855 56.963 58.000 -0.303 0.000 1.031 18 F CB 1.103 39.501 39.000 -1.003 0.000 1.234 18 F HN 0.336 nan 8.300 nan 0.000 0.445 19 V N 1.976 121.981 119.914 0.152 0.000 2.685 19 V HA 0.041 4.161 4.120 0.000 0.000 0.244 19 V C 0.243 176.201 176.094 -0.227 0.000 1.054 19 V CA 0.968 63.291 62.300 0.038 0.000 1.076 19 V CB -0.287 31.513 31.823 -0.039 0.000 0.725 19 V HN 0.837 nan 8.190 nan 0.000 0.467 20 N N -2.347 116.067 118.700 -0.476 0.000 3.378 20 N HA 0.038 4.778 4.740 0.000 0.000 0.294 20 N C 0.653 175.712 175.510 -0.751 0.000 1.544 20 N CA 0.149 52.582 53.050 -1.027 0.000 0.872 20 N CB 0.608 38.829 38.487 -0.444 0.000 1.670 20 N HN -0.091 nan 8.380 nan 0.000 0.551 21 S N -1.865 113.552 115.700 -0.472 0.000 2.440 21 S HA -0.141 4.329 4.470 0.000 0.000 0.238 21 S C 1.144 175.754 174.600 0.017 0.000 1.010 21 S CA 1.753 59.922 58.200 -0.052 0.000 0.972 21 S CB -1.134 62.088 63.200 0.036 0.000 0.774 21 S HN 0.952 nan 8.310 nan 0.000 0.501 22 T N -5.126 109.426 114.554 -0.003 0.000 3.040 22 T HA 0.319 4.670 4.350 0.000 0.000 0.266 22 T C -0.525 174.227 174.700 0.088 0.000 1.005 22 T CA -0.700 61.426 62.100 0.044 0.000 0.906 22 T CB -0.348 68.549 68.868 0.048 0.000 1.082 22 T HN 0.496 nan 8.240 nan 0.000 0.531 23 W N 1.512 122.745 121.300 -0.113 0.000 2.687 23 W HA 0.711 5.371 4.660 0.000 0.000 0.328 23 W C -1.308 175.115 176.519 -0.160 0.000 1.012 23 W CA -0.601 56.670 57.345 -0.123 0.000 1.262 23 W CB 1.445 30.828 29.460 -0.129 0.000 1.331 23 W HN 0.287 nan 8.180 nan 0.000 0.433 24 A N 4.406 126.948 122.820 -0.463 0.000 2.486 24 A HA 0.684 5.004 4.320 0.000 0.000 0.300 24 A C -1.711 175.366 177.584 -0.845 0.000 1.048 24 A CA -0.691 51.003 52.037 -0.571 0.000 0.696 24 A CB 2.211 20.858 19.000 -0.589 0.000 1.278 24 A HN 0.536 nan 8.150 nan 0.000 0.405 25 Q N 1.568 120.960 119.800 -0.681 0.000 2.337 25 Q HA 0.417 4.757 4.340 0.000 0.000 0.270 25 Q C -1.479 174.299 176.000 -0.370 0.000 1.043 25 Q CA -0.720 54.762 55.803 -0.535 0.000 0.794 25 Q CB 1.416 29.949 28.738 -0.343 0.000 1.281 25 Q HN 0.831 nan 8.270 nan 0.000 0.446 26 N N 3.091 121.577 118.700 -0.356 0.000 2.361 26 N HA 0.360 5.100 4.740 0.000 0.000 0.302 26 N C -1.304 173.995 175.510 -0.352 0.000 1.074 26 N CA -0.421 52.396 53.050 -0.389 0.000 0.850 26 N CB 2.001 40.097 38.487 -0.653 0.000 1.228 26 N HN 0.552 nan 8.380 nan 0.000 0.491 27 Q N 0.152 119.799 119.800 -0.255 0.000 2.323 27 Q HA 0.671 5.011 4.340 0.000 0.000 0.271 27 Q C -0.519 175.428 176.000 -0.088 0.000 1.048 27 Q CA -0.940 54.795 55.803 -0.113 0.000 0.792 27 Q CB 2.612 31.337 28.738 -0.022 0.000 1.280 27 Q HN 0.712 nan 8.270 nan 0.000 0.441 28 G N 0.572 109.367 108.800 -0.009 0.000 2.574 28 G HA2 0.804 4.765 3.960 0.000 0.000 0.299 28 G HA3 0.804 4.765 3.960 0.000 0.000 0.299 28 G C -1.050 173.947 174.900 0.161 0.000 1.298 28 G CA -0.519 44.603 45.100 0.036 0.000 0.952 28 G HN 0.619 nan 8.290 nan 0.000 0.477 29 S N -1.443 114.350 115.700 0.154 0.000 2.627 29 S HA 0.792 5.262 4.470 0.000 0.000 0.268 29 S C -0.568 174.141 174.600 0.182 0.000 1.130 29 S CA -0.372 57.944 58.200 0.193 0.000 0.819 29 S CB 1.353 64.735 63.200 0.303 0.000 1.100 29 S HN 1.822 nan 8.310 nan 0.000 0.465 30 G N -0.347 108.508 108.800 0.092 0.000 2.566 30 G HA2 0.672 4.632 3.960 0.000 0.000 0.311 30 G HA3 0.672 4.632 3.960 0.000 0.000 0.311 30 G C -1.972 172.875 174.900 -0.087 0.000 1.322 30 G CA -0.730 44.508 45.100 0.230 0.000 0.969 30 G HN 0.557 nan 8.290 nan 0.000 0.490 31 W N 0.989 122.275 121.300 -0.024 0.000 3.022 31 W HA 0.568 5.228 4.660 0.000 0.000 0.335 31 W C -0.652 175.954 176.519 0.145 0.000 1.133 31 W CA -0.771 56.605 57.345 0.052 0.000 1.219 31 W CB 2.131 31.588 29.460 -0.004 0.000 1.409 31 W HN 0.236 nan 8.180 nan 0.000 0.507 32 L N 4.169 125.641 121.223 0.415 0.000 2.276 32 L HA 0.259 4.599 4.340 0.000 0.000 0.286 32 L C 0.189 177.223 176.870 0.272 0.000 1.024 32 L CA -0.297 54.760 54.840 0.361 0.000 0.826 32 L CB 0.867 43.128 42.059 0.338 0.000 1.211 32 L HN 0.554 nan 8.230 nan 0.000 0.422 33 D N 1.830 122.381 120.400 0.252 0.000 3.910 33 D HA -0.317 4.323 4.640 0.000 0.000 0.153 33 D C 0.628 177.064 176.300 0.228 0.000 0.802 33 D CA 2.302 56.424 54.000 0.202 0.000 1.009 33 D CB -0.241 40.647 40.800 0.146 0.000 0.453 33 D HN 0.855 nan 8.370 nan 0.000 0.422 34 D N 0.739 121.270 120.400 0.218 0.000 2.491 34 D HA 0.170 4.810 4.640 0.000 0.000 0.228 34 D C 0.075 176.614 176.300 0.397 0.000 1.183 34 D CA -0.050 54.113 54.000 0.272 0.000 0.827 34 D CB -0.738 40.186 40.800 0.205 0.000 0.989 34 D HN 0.314 nan 8.370 nan 0.000 0.494 35 L N 0.809 122.179 121.223 0.245 0.000 2.276 35 L HA 0.302 4.642 4.340 0.000 0.000 0.286 35 L C 0.328 177.147 176.870 -0.085 0.000 1.024 35 L CA -0.726 53.981 54.840 -0.221 0.000 0.826 35 L CB 1.913 43.460 42.059 -0.854 0.000 1.211 35 L HN -0.069 nan 8.230 nan 0.000 0.422 36 Q N 3.546 123.170 119.800 -0.292 0.000 2.286 36 Q HA 0.154 4.494 4.340 0.000 0.000 0.267 36 Q C 0.718 176.573 176.000 -0.242 0.000 1.028 36 Q CA 0.032 55.334 55.803 -0.836 0.000 0.901 36 Q CB 0.980 28.972 28.738 -1.244 0.000 1.183 36 Q HN 0.804 nan 8.270 nan 0.000 0.392 37 I N 0.106 120.499 120.570 -0.294 0.000 4.181 37 I HA 0.268 4.438 4.170 0.000 0.000 0.331 37 I C -0.567 175.246 176.117 -0.506 0.000 1.312 37 I CA -0.373 60.750 61.300 -0.295 0.000 1.146 37 I CB 0.463 38.336 38.000 -0.212 0.000 1.074 37 I HN 0.457 nan 8.210 nan 0.000 0.402 38 H N 0.800 119.798 119.070 -0.120 0.000 2.679 38 H HA 0.772 5.328 4.556 0.000 0.000 0.360 38 H C -0.023 175.205 175.328 -0.166 0.000 1.105 38 H CA -0.651 55.318 56.048 -0.132 0.000 1.196 38 H CB 1.902 31.647 29.762 -0.028 0.000 1.636 38 H HN 0.180 nan 8.280 nan 0.000 0.531 39 G N 0.936 109.732 108.800 -0.006 0.000 2.552 39 G HA2 0.355 4.315 3.960 0.000 0.000 0.324 39 G HA3 0.355 4.315 3.960 0.000 0.000 0.324 39 G C -1.600 173.385 174.900 0.142 0.000 1.217 39 G CA -0.751 44.364 45.100 0.026 0.000 0.989 39 G HN 0.584 nan 8.290 nan 0.000 0.490 40 W N 0.350 121.610 121.300 -0.066 0.000 3.132 40 W HA 0.454 5.114 4.660 0.000 0.000 0.337 40 W C -1.219 175.261 176.519 -0.065 0.000 1.082 40 W CA -0.527 56.787 57.345 -0.051 0.000 1.242 40 W CB 2.000 31.461 29.460 0.002 0.000 1.354 40 W HN 0.408 nan 8.180 nan 0.000 0.461 41 E N 2.355 122.246 120.200 -0.516 0.000 2.052 41 E HA 0.126 4.476 4.350 0.000 0.000 0.283 41 E C 0.799 177.066 176.600 -0.556 0.000 1.071 41 E CA 0.061 56.213 56.400 -0.414 0.000 0.851 41 E CB 1.926 31.409 29.700 -0.361 0.000 1.066 41 E HN 0.492 nan 8.360 nan 0.000 0.396 42 S N 3.047 118.608 115.700 -0.231 0.000 2.356 42 S HA -0.175 4.295 4.470 0.000 0.000 0.223 42 S C 1.490 176.023 174.600 -0.110 0.000 1.032 42 S CA 1.302 59.443 58.200 -0.098 0.000 1.005 42 S CB -0.114 63.034 63.200 -0.087 0.000 0.867 42 S HN 0.624 nan 8.310 nan 0.000 0.449 43 D N 1.560 121.881 120.400 -0.131 0.000 2.087 43 D HA -0.092 4.548 4.640 0.000 0.000 0.192 43 D C 2.315 178.561 176.300 -0.089 0.000 0.993 43 D CA 1.831 55.771 54.000 -0.100 0.000 0.828 43 D CB -0.601 40.144 40.800 -0.093 0.000 0.968 43 D HN 0.556 nan 8.370 nan 0.000 0.448 44 S N -0.869 114.747 115.700 -0.140 0.000 2.501 44 S HA 0.237 4.707 4.470 0.000 0.000 0.220 44 S C 1.602 176.111 174.600 -0.151 0.000 0.997 44 S CA 0.675 58.800 58.200 -0.125 0.000 0.919 44 S CB 0.324 63.442 63.200 -0.137 0.000 0.778 44 S HN 0.390 nan 8.310 nan 0.000 0.523 45 G N 1.054 109.683 108.800 -0.284 0.000 2.289 45 G HA2 -0.182 3.778 3.960 0.000 0.000 0.280 45 G HA3 -0.182 3.778 3.960 0.000 0.000 0.280 45 G C -0.120 174.256 174.900 -0.874 0.000 1.089 45 G CA 0.180 45.042 45.100 -0.398 0.000 0.939 45 G HN 0.582 nan 8.290 nan 0.000 0.499 46 T N 0.470 114.402 114.554 -1.036 0.000 2.794 46 T HA 0.739 5.089 4.350 0.000 0.000 0.280 46 T C 0.711 174.942 174.700 -0.782 0.000 0.987 46 T CA 0.401 62.096 62.100 -0.674 0.000 0.993 46 T CB 1.758 70.407 68.868 -0.366 0.000 0.939 46 T HN 1.348 nan 8.240 nan 0.000 0.449 47 A N 3.479 126.051 122.820 -0.413 0.000 2.332 47 A HA 0.753 5.073 4.320 0.000 0.000 0.258 47 A C -0.217 177.097 177.584 -0.449 0.000 1.087 47 A CA -0.527 51.323 52.037 -0.311 0.000 0.802 47 A CB 0.113 18.939 19.000 -0.290 0.000 1.042 47 A HN 0.859 nan 8.150 nan 0.000 0.489 48 I N 0.756 121.032 120.570 -0.490 0.000 2.447 48 I HA 0.276 4.446 4.170 0.000 0.000 0.287 48 I C -1.461 174.400 176.117 -0.427 0.000 1.023 48 I CA -0.065 61.034 61.300 -0.335 0.000 1.083 48 I CB 1.590 39.494 38.000 -0.159 0.000 1.245 48 I HN 0.506 nan 8.210 nan 0.000 0.434 49 F N 6.345 126.322 119.950 0.044 0.000 2.303 49 F HA 0.343 4.870 4.527 0.000 0.000 0.368 49 F C 1.083 176.834 175.800 -0.081 0.000 1.105 49 F CA -0.492 57.532 58.000 0.041 0.000 1.153 49 F CB 0.678 39.708 39.000 0.051 0.000 1.362 49 F HN 0.396 nan 8.300 nan 0.000 0.511 50 L N 1.924 123.113 121.223 -0.057 0.000 2.291 50 L HA 0.012 4.352 4.340 0.000 0.000 0.214 50 L C 0.878 177.578 176.870 -0.284 0.000 1.120 50 L CA 1.040 55.780 54.840 -0.166 0.000 0.799 50 L CB -0.305 41.639 42.059 -0.191 0.000 0.925 50 L HN 0.345 nan 8.230 nan 0.000 0.446 51 K N -1.002 119.170 120.400 -0.380 0.000 2.385 51 K HA 0.314 4.634 4.320 0.000 0.000 0.248 51 K C -1.912 174.386 176.600 -0.504 0.000 0.955 51 K CA -1.822 54.063 56.287 -0.670 0.000 0.816 51 K CB 1.719 33.359 32.500 -1.433 0.000 1.250 51 K HN -0.422 nan 8.250 nan 0.000 0.434 52 P HA -0.142 nan 4.420 nan 0.000 0.218 52 P C 0.477 177.743 177.300 -0.058 0.000 1.146 52 P CA 1.364 64.370 63.100 -0.156 0.000 0.813 52 P CB 0.108 31.799 31.700 -0.015 0.000 0.778 53 W N -3.322 117.995 121.300 0.027 0.000 3.123 53 W HA 0.446 5.106 4.660 0.000 0.000 0.383 53 W C 0.657 177.221 176.519 0.075 0.000 1.102 53 W CA -0.263 57.103 57.345 0.034 0.000 1.865 53 W CB -1.200 28.270 29.460 0.017 0.000 1.111 53 W HN -0.196 nan 8.180 nan 0.000 0.621 54 S N 1.769 117.455 115.700 -0.023 0.000 2.440 54 S HA -0.169 4.302 4.470 0.000 0.000 0.238 54 S C 1.586 176.452 174.600 0.444 0.000 1.010 54 S CA 1.374 59.668 58.200 0.156 0.000 0.972 54 S CB -0.153 63.174 63.200 0.212 0.000 0.774 54 S HN 0.319 nan 8.310 nan 0.000 0.501 55 K N 0.884 121.454 120.400 0.283 0.000 2.444 55 K HA 0.228 4.548 4.320 0.000 0.000 0.193 55 K C 1.532 178.291 176.600 0.266 0.000 1.024 55 K CA 0.294 56.742 56.287 0.269 0.000 1.077 55 K CB -0.006 32.527 32.500 0.054 0.000 0.833 55 K HN 0.349 nan 8.250 nan 0.000 0.517 56 G N 3.220 112.140 108.800 0.200 0.000 2.634 56 G HA2 -0.411 3.549 3.960 0.000 0.000 0.309 56 G HA3 -0.411 3.549 3.960 0.000 0.000 0.309 56 G C 0.336 175.298 174.900 0.103 0.000 1.265 56 G CA 0.708 45.820 45.100 0.020 0.000 0.998 56 G HN 0.521 nan 8.290 nan 0.000 0.551 57 N N 0.769 119.547 118.700 0.129 0.000 2.251 57 N HA 0.249 4.989 4.740 0.000 0.000 0.217 57 N C 0.152 175.895 175.510 0.388 0.000 1.124 57 N CA -0.172 53.007 53.050 0.214 0.000 0.843 57 N CB -0.164 38.420 38.487 0.163 0.000 1.024 57 N HN 0.495 nan 8.380 nan 0.000 0.501 58 F N 1.633 121.649 119.950 0.110 0.000 2.384 58 F HA 0.199 4.727 4.527 0.000 0.000 0.338 58 F C 1.399 177.230 175.800 0.051 0.000 1.103 58 F CA -1.275 56.785 58.000 0.100 0.000 1.157 58 F CB 0.999 40.092 39.000 0.155 0.000 1.167 58 F HN -0.014 nan 8.300 nan 0.000 0.529 59 S N 1.348 117.125 115.700 0.129 0.000 2.579 59 S HA -0.010 4.460 4.470 0.000 0.000 0.275 59 S C 0.641 175.277 174.600 0.060 0.000 1.345 59 S CA -0.866 57.371 58.200 0.060 0.000 1.031 59 S CB 0.998 64.199 63.200 0.003 0.000 0.892 59 S HN 0.592 nan 8.310 nan 0.000 0.529 60 D N 1.468 121.879 120.400 0.018 0.000 2.149 60 D HA -0.129 4.511 4.640 0.000 0.000 0.194 60 D C 1.284 177.588 176.300 0.007 0.000 1.001 60 D CA 1.761 55.755 54.000 -0.009 0.000 0.849 60 D CB -0.462 40.320 40.800 -0.030 0.000 0.939 60 D HN 0.678 nan 8.370 nan 0.000 0.449 61 D N 0.075 120.476 120.400 0.002 0.000 2.144 61 D HA -0.132 4.508 4.640 0.000 0.000 0.199 61 D C 1.937 178.236 176.300 -0.002 0.000 0.984 61 D CA 0.799 54.797 54.000 -0.003 0.000 0.834 61 D CB -0.238 40.554 40.800 -0.013 0.000 0.955 61 D HN 0.408 nan 8.370 nan 0.000 0.465 62 E N 0.330 120.525 120.200 -0.007 0.000 2.047 62 E HA -0.127 4.223 4.350 0.000 0.000 0.191 62 E C 2.042 178.684 176.600 0.071 0.000 0.987 62 E CA 0.764 57.154 56.400 -0.018 0.000 0.799 62 E CB 0.142 29.759 29.700 -0.139 0.000 0.752 62 E HN -0.020 nan 8.360 nan 0.000 0.449 63 V N 0.922 120.921 119.914 0.142 0.000 2.282 63 V HA -0.321 3.799 4.120 0.000 0.000 0.249 63 V C 2.421 178.584 176.094 0.116 0.000 1.057 63 V CA 2.310 64.710 62.300 0.166 0.000 1.032 63 V CB -1.001 30.901 31.823 0.132 0.000 0.645 63 V HN 0.401 nan 8.190 nan 0.000 0.447 64 T N -0.534 114.065 114.554 0.076 0.000 2.720 64 T HA -0.226 4.125 4.350 0.000 0.000 0.268 64 T C 1.822 176.539 174.700 0.028 0.000 1.037 64 T CA 1.818 63.958 62.100 0.067 0.000 1.144 64 T CB -0.286 68.608 68.868 0.043 0.000 0.864 64 T HN 0.618 nan 8.240 nan 0.000 0.444 65 E N 0.618 120.815 120.200 -0.005 0.000 2.058 65 E HA -0.093 4.257 4.350 0.000 0.000 0.194 65 E C 2.234 178.757 176.600 -0.129 0.000 0.997 65 E CA 0.965 57.337 56.400 -0.047 0.000 0.801 65 E CB -0.299 29.371 29.700 -0.050 0.000 0.746 65 E HN 0.421 nan 8.360 nan 0.000 0.450 66 L N 0.391 121.513 121.223 -0.167 0.000 2.046 66 L HA -0.182 4.159 4.340 0.000 0.000 0.208 66 L C 2.496 178.953 176.870 -0.688 0.000 1.077 66 L CA 0.697 55.253 54.840 -0.473 0.000 0.747 66 L CB -0.437 41.447 42.059 -0.291 0.000 0.896 66 L HN 0.055 nan 8.230 nan 0.000 0.432 67 V N -0.083 119.746 119.914 -0.142 0.000 2.287 67 V HA -0.316 3.804 4.120 0.000 0.000 0.248 67 V C 2.139 178.336 176.094 0.172 0.000 1.053 67 V CA 2.009 64.418 62.300 0.181 0.000 1.027 67 V CB -0.585 31.418 31.823 0.300 0.000 0.646 67 V HN 0.447 nan 8.190 nan 0.000 0.447 68 D N -0.246 120.188 120.400 0.057 0.000 2.123 68 D HA -0.165 4.475 4.640 0.000 0.000 0.196 68 D C 1.967 178.296 176.300 0.049 0.000 0.992 68 D CA 1.164 55.209 54.000 0.076 0.000 0.833 68 D CB -0.312 40.507 40.800 0.032 0.000 0.954 68 D HN 0.361 nan 8.370 nan 0.000 0.455 69 L N -0.120 121.034 121.223 -0.115 0.000 2.017 69 L HA -0.154 4.186 4.340 0.000 0.000 0.208 69 L C 2.001 178.858 176.870 -0.022 0.000 1.073 69 L CA 1.383 56.136 54.840 -0.146 0.000 0.745 69 L CB -0.358 41.481 42.059 -0.366 0.000 0.894 69 L HN -0.116 nan 8.230 nan 0.000 0.432 70 F N -0.345 119.627 119.950 0.035 0.000 2.186 70 F HA -0.075 4.453 4.527 0.000 0.000 0.299 70 F C 2.707 178.558 175.800 0.085 0.000 1.090 70 F CA 1.264 59.186 58.000 -0.130 0.000 1.307 70 F CB -1.054 37.709 39.000 -0.394 0.000 1.019 70 F HN 0.092 nan 8.300 nan 0.000 0.489 71 R N 0.726 121.559 120.500 0.555 0.000 2.081 71 R HA -0.131 4.209 4.340 0.000 0.000 0.235 71 R C 2.297 178.839 176.300 0.404 0.000 1.131 71 R CA 1.465 57.951 56.100 0.643 0.000 0.960 71 R CB -0.467 30.138 30.300 0.507 0.000 0.856 71 R HN 0.202 nan 8.270 nan 0.000 0.436 72 A N -0.079 122.907 122.820 0.277 0.000 1.930 72 A HA -0.191 4.129 4.320 0.000 0.000 0.217 72 A C 1.977 179.690 177.584 0.214 0.000 1.175 72 A CA 1.209 53.372 52.037 0.209 0.000 0.627 72 A CB -0.806 18.285 19.000 0.153 0.000 0.815 72 A HN 0.643 nan 8.150 nan 0.000 0.443 73 Y N -0.360 119.991 120.300 0.084 0.000 2.114 73 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 73 Y C 1.907 177.849 175.900 0.071 0.000 1.143 73 Y CA 1.906 60.015 58.100 0.016 0.000 1.135 73 Y CB -0.637 37.743 38.460 -0.133 0.000 0.980 73 Y HN 0.245 nan 8.280 nan 0.000 0.499 74 F N 0.381 120.327 119.950 -0.006 0.000 2.091 74 F HA -0.268 4.260 4.527 0.000 0.000 0.299 74 F C 2.396 178.194 175.800 -0.004 0.000 1.103 74 F CA 1.809 59.757 58.000 -0.086 0.000 1.228 74 F CB -1.052 37.988 39.000 0.067 0.000 0.984 74 F HN 0.084 nan 8.300 nan 0.000 0.477 75 I N -0.562 120.159 120.570 0.253 0.000 2.163 75 I HA -0.253 3.917 4.170 0.000 0.000 0.243 75 I C 2.728 178.910 176.117 0.108 0.000 1.085 75 I CA 1.592 62.988 61.300 0.159 0.000 1.347 75 I CB -1.195 36.892 38.000 0.145 0.000 1.044 75 I HN 0.197 nan 8.210 nan 0.000 0.408 76 G N 0.385 109.237 108.800 0.086 0.000 2.414 76 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 76 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 76 G C 1.625 176.534 174.900 0.016 0.000 1.188 76 G CA 0.466 45.599 45.100 0.056 0.000 0.783 76 G HN 0.334 nan 8.290 nan 0.000 0.537 77 F N 2.280 122.098 119.950 -0.220 0.000 2.063 77 F HA -0.231 4.297 4.527 0.000 0.000 0.298 77 F C 2.914 178.712 175.800 -0.004 0.000 1.109 77 F CA 2.543 60.404 58.000 -0.230 0.000 1.212 77 F CB -0.555 38.121 39.000 -0.540 0.000 0.973 77 F HN 0.152 nan 8.300 nan 0.000 0.480 78 T N 0.388 115.049 114.554 0.179 0.000 2.652 78 T HA -0.258 4.092 4.350 0.000 0.000 0.267 78 T C 2.294 177.048 174.700 0.091 0.000 1.039 78 T CA 2.488 64.710 62.100 0.204 0.000 1.153 78 T CB -0.929 68.032 68.868 0.155 0.000 0.863 78 T HN 0.455 nan 8.240 nan 0.000 0.428 79 R N 1.885 122.411 120.500 0.043 0.000 2.073 79 R HA -0.078 4.262 4.340 0.000 0.000 0.234 79 R C 2.248 178.535 176.300 -0.022 0.000 1.134 79 R CA 1.770 57.888 56.100 0.030 0.000 0.952 79 R CB -1.368 28.955 30.300 0.038 0.000 0.850 79 R HN 0.440 nan 8.270 nan 0.000 0.433 80 E N 0.539 120.682 120.200 -0.094 0.000 2.058 80 E HA -0.111 4.239 4.350 0.000 0.000 0.194 80 E C 2.250 178.715 176.600 -0.224 0.000 0.997 80 E CA 1.581 57.889 56.400 -0.153 0.000 0.801 80 E CB -0.481 29.087 29.700 -0.220 0.000 0.746 80 E HN 0.399 nan 8.360 nan 0.000 0.450 81 V N 1.986 121.671 119.914 -0.382 0.000 2.255 81 V HA -0.274 3.846 4.120 0.000 0.000 0.247 81 V C 2.516 178.475 176.094 -0.225 0.000 1.051 81 V CA 1.696 63.711 62.300 -0.475 0.000 1.018 81 V CB -0.636 30.647 31.823 -0.899 0.000 0.641 81 V HN 0.200 nan 8.190 nan 0.000 0.445 82 Q N 0.035 119.803 119.800 -0.054 0.000 2.096 82 Q HA -0.280 4.061 4.340 0.000 0.000 0.208 82 Q C 2.034 178.077 176.000 0.072 0.000 0.993 82 Q CA 2.161 58.027 55.803 0.105 0.000 0.862 82 Q CB -0.724 28.115 28.738 0.169 0.000 0.915 82 Q HN 0.654 nan 8.270 nan 0.000 0.416 83 D N -0.381 120.036 120.400 0.028 0.000 2.219 83 D HA -0.074 4.566 4.640 0.000 0.000 0.205 83 D C 1.106 177.428 176.300 0.037 0.000 0.970 83 D CA 0.777 54.800 54.000 0.039 0.000 0.851 83 D CB -0.009 40.812 40.800 0.035 0.000 0.943 83 D HN 0.166 nan 8.370 nan 0.000 0.488 84 R N -0.201 120.304 120.500 0.008 0.000 2.507 84 R HA 0.187 4.527 4.340 0.000 0.000 0.298 84 R C 1.577 177.906 176.300 0.048 0.000 0.999 84 R CA -0.141 56.000 56.100 0.069 0.000 1.082 84 R CB 0.643 31.009 30.300 0.109 0.000 1.246 84 R HN -0.023 nan 8.270 nan 0.000 0.553 85 V N 1.519 121.417 119.914 -0.026 0.000 2.282 85 V HA -0.344 3.776 4.120 0.000 0.000 0.249 85 V C 1.581 177.630 176.094 -0.075 0.000 1.057 85 V CA 1.978 64.214 62.300 -0.107 0.000 1.032 85 V CB -0.264 31.515 31.823 -0.073 0.000 0.645 85 V HN 0.416 nan 8.190 nan 0.000 0.447 86 N N -0.244 118.449 118.700 -0.013 0.000 2.135 86 N HA -0.162 4.578 4.740 0.000 0.000 0.186 86 N C 1.870 177.366 175.510 -0.023 0.000 1.027 86 N CA 1.519 54.560 53.050 -0.015 0.000 0.849 86 N CB -0.471 38.020 38.487 0.006 0.000 1.002 86 N HN 0.637 nan 8.380 nan 0.000 0.425 87 E N -0.117 120.083 120.200 0.000 0.000 2.097 87 E HA -0.159 4.191 4.350 0.000 0.000 0.196 87 E C 0.499 176.983 176.600 -0.195 0.000 1.000 87 E CA 1.125 57.483 56.400 -0.070 0.000 0.804 87 E CB -0.126 29.568 29.700 -0.010 0.000 0.740 87 E HN 0.331 nan 8.360 nan 0.000 0.454 88 F N 0.697 120.586 119.950 -0.100 0.000 2.692 88 F HA 0.186 4.713 4.527 0.000 0.000 0.303 88 F C 0.280 175.981 175.800 -0.165 0.000 1.114 88 F CA 0.008 57.938 58.000 -0.116 0.000 1.361 88 F CB 0.262 39.172 39.000 -0.150 0.000 1.063 88 F HN -0.064 nan 8.300 nan 0.000 0.550 89 Q N 1.401 121.171 119.800 -0.050 0.000 2.417 89 Q HA -0.215 4.125 4.340 0.000 0.000 0.350 89 Q C -0.686 175.215 176.000 -0.164 0.000 1.364 89 Q CA 0.191 55.939 55.803 -0.092 0.000 1.024 89 Q CB -1.443 27.254 28.738 -0.069 0.000 1.235 89 Q HN 0.469 nan 8.270 nan 0.000 0.388 90 L N 0.585 121.633 121.223 -0.291 0.000 2.334 90 L HA 0.338 4.679 4.340 0.000 0.000 0.277 90 L C 0.624 177.240 176.870 -0.423 0.000 1.075 90 L CA -0.476 54.032 54.840 -0.554 0.000 0.804 90 L CB 1.166 42.538 42.059 -1.146 0.000 1.174 90 L HN 0.193 nan 8.230 nan 0.000 0.438 91 E N 1.415 121.439 120.200 -0.294 0.000 2.199 91 E HA 0.423 4.774 4.350 0.000 0.000 0.269 91 E C -1.233 175.436 176.600 0.116 0.000 0.899 91 E CA -0.889 55.455 56.400 -0.094 0.000 0.772 91 E CB 1.410 31.104 29.700 -0.010 0.000 1.155 91 E HN 0.342 nan 8.360 nan 0.000 0.408 92 Y N 2.185 122.663 120.300 0.296 0.000 2.397 92 Y HA 0.402 4.952 4.550 0.000 0.000 0.335 92 Y C -1.222 174.780 175.900 0.169 0.000 1.213 92 Y CA -1.674 56.596 58.100 0.284 0.000 1.391 92 Y CB 0.398 38.964 38.460 0.177 0.000 1.293 92 Y HN 0.539 nan 8.280 nan 0.000 0.557 93 P HA 0.365 nan 4.420 nan 0.000 0.281 93 P C -1.345 176.157 177.300 0.337 0.000 1.249 93 P CA -0.394 62.886 63.100 0.300 0.000 0.810 93 P CB 0.978 32.769 31.700 0.152 0.000 1.008 94 F N -0.919 119.171 119.950 0.233 0.000 2.619 94 F HA 0.640 5.167 4.527 0.000 0.000 0.308 94 F C -1.630 174.309 175.800 0.232 0.000 1.097 94 F CA -1.317 56.770 58.000 0.145 0.000 0.953 94 F CB 1.134 40.137 39.000 0.006 0.000 1.287 94 F HN 0.009 nan 8.300 nan 0.000 0.446 95 V N 4.172 124.294 119.914 0.347 0.000 2.448 95 V HA 0.506 4.626 4.120 0.000 0.000 0.295 95 V C -0.173 176.083 176.094 0.269 0.000 1.025 95 V CA -0.684 61.773 62.300 0.261 0.000 0.859 95 V CB 1.614 33.524 31.823 0.146 0.000 0.988 95 V HN 0.763 nan 8.190 nan 0.000 0.431 96 I N 4.237 124.997 120.570 0.317 0.000 2.404 96 I HA 0.496 4.666 4.170 0.000 0.000 0.293 96 I C -0.175 176.020 176.117 0.130 0.000 0.992 96 I CA -0.304 61.131 61.300 0.226 0.000 1.149 96 I CB 1.867 40.103 38.000 0.393 0.000 1.315 96 I HN 0.612 nan 8.210 nan 0.000 0.446 97 Q N 4.633 124.460 119.800 0.046 0.000 2.365 97 Q HA 0.754 5.095 4.340 0.000 0.000 0.269 97 Q C -1.531 174.450 176.000 -0.032 0.000 1.061 97 Q CA -0.763 55.039 55.803 -0.001 0.000 0.816 97 Q CB 3.401 32.130 28.738 -0.015 0.000 1.325 97 Q HN 0.381 nan 8.270 nan 0.000 0.446 98 V N 1.205 121.081 119.914 -0.063 0.000 2.733 98 V HA 0.568 4.688 4.120 0.000 0.000 0.306 98 V C -0.535 175.494 176.094 -0.108 0.000 1.084 98 V CA -0.803 61.450 62.300 -0.080 0.000 0.905 98 V CB 2.102 33.865 31.823 -0.101 0.000 1.010 98 V HN 0.946 nan 8.190 nan 0.000 0.424 99 T N 0.963 115.451 114.554 -0.109 0.000 2.885 99 T HA 0.931 5.282 4.350 0.000 0.000 0.285 99 T C -0.517 174.148 174.700 -0.059 0.000 1.019 99 T CA -0.514 61.510 62.100 -0.125 0.000 1.010 99 T CB 2.105 70.833 68.868 -0.233 0.000 1.022 99 T HN 1.429 nan 8.240 nan 0.000 0.466 100 A N 1.092 123.902 122.820 -0.018 0.000 2.437 100 A HA 0.996 5.316 4.320 0.000 0.000 0.293 100 A C 0.126 177.760 177.584 0.083 0.000 1.038 100 A CA -0.164 51.885 52.037 0.020 0.000 0.708 100 A CB 1.261 20.209 19.000 -0.087 0.000 1.251 100 A HN 1.884 nan 8.150 nan 0.000 0.409 101 G N -0.519 108.359 108.800 0.130 0.000 2.336 101 G HA2 0.611 4.571 3.960 0.000 0.000 0.286 101 G HA3 0.611 4.571 3.960 0.000 0.000 0.286 101 G C -0.565 174.324 174.900 -0.018 0.000 1.269 101 G CA 0.402 45.498 45.100 -0.006 0.000 0.873 101 G HN 2.352 nan 8.290 nan 0.000 0.494 102 c N -1.689 116.842 118.600 -0.115 0.000 3.291 102 c HA 0.957 5.527 4.570 0.000 0.000 0.316 102 c C -0.862 173.189 174.090 -0.064 0.000 1.391 102 c CA -0.839 55.484 56.329 -0.010 0.000 1.394 102 c CB 1.402 43.955 42.510 0.071 0.000 1.744 102 c HN 1.215 nan 8.230 nan 0.000 0.461 103 E N 0.510 120.688 120.200 -0.038 0.000 2.321 103 E HA 0.556 4.906 4.350 0.000 0.000 0.281 103 E C -1.644 174.811 176.600 -0.241 0.000 0.910 103 E CA -0.598 55.724 56.400 -0.128 0.000 0.770 103 E CB 1.417 31.046 29.700 -0.119 0.000 1.225 103 E HN 0.656 nan 8.360 nan 0.000 0.417 104 L N 4.023 125.088 121.223 -0.265 0.000 2.456 104 L HA 0.207 4.547 4.340 0.000 0.000 0.272 104 L C -0.344 176.224 176.870 -0.504 0.000 1.189 104 L CA 0.648 55.312 54.840 -0.293 0.000 0.846 104 L CB 0.335 42.220 42.059 -0.291 0.000 1.111 104 L HN 0.502 nan 8.230 nan 0.000 0.475 105 H N 0.840 119.871 119.070 -0.065 0.000 2.782 105 H HA 0.235 4.792 4.556 0.000 0.000 0.347 105 H C -0.256 175.031 175.328 -0.068 0.000 1.038 105 H CA -0.821 55.196 56.048 -0.052 0.000 1.255 105 H CB 1.629 31.376 29.762 -0.024 0.000 1.623 105 H HN 0.584 nan 8.280 nan 0.000 0.525 106 S N 2.032 117.753 115.700 0.036 0.000 3.106 106 S HA 0.308 4.778 4.470 0.000 0.000 0.363 106 S C 0.901 175.504 174.600 0.004 0.000 1.191 106 S CA 0.343 58.536 58.200 -0.012 0.000 1.191 106 S CB -0.190 63.009 63.200 -0.002 0.000 0.884 106 S HN 0.994 nan 8.310 nan 0.000 0.526 110 I N 2.245 122.853 120.570 0.064 0.000 2.826 110 I HA -0.013 4.157 4.170 0.000 0.000 0.295 110 I C 0.959 177.142 176.117 0.110 0.000 1.213 110 I CA 0.888 62.230 61.300 0.069 0.000 1.436 110 I CB 0.505 38.528 38.000 0.037 0.000 1.348 110 I HN 0.745 nan 8.210 nan 0.000 0.570 111 E N 5.846 126.140 120.200 0.158 0.000 2.204 111 E HA 0.459 4.809 4.350 0.000 0.000 0.276 111 E C -1.264 175.410 176.600 0.123 0.000 0.974 111 E CA -0.474 56.025 56.400 0.165 0.000 0.815 111 E CB 1.447 31.312 29.700 0.276 0.000 1.119 111 E HN 0.604 nan 8.360 nan 0.000 0.393 112 S N 1.527 117.292 115.700 0.108 0.000 2.568 112 S HA 0.661 5.131 4.470 0.000 0.000 0.293 112 S C -1.299 173.360 174.600 0.097 0.000 1.089 112 S CA -0.719 57.542 58.200 0.101 0.000 0.945 112 S CB 1.750 65.007 63.200 0.094 0.000 1.077 112 S HN 0.664 nan 8.310 nan 0.000 0.485 113 S N 1.053 116.814 115.700 0.101 0.000 2.595 113 S HA 0.627 5.097 4.470 0.000 0.000 0.270 113 S C -1.729 172.917 174.600 0.077 0.000 1.145 113 S CA -0.919 57.331 58.200 0.083 0.000 0.825 113 S CB 0.810 64.056 63.200 0.078 0.000 1.107 113 S HN 0.739 nan 8.310 nan 0.000 0.461 114 L N 1.168 122.424 121.223 0.054 0.000 2.322 114 L HA 0.761 5.101 4.340 0.000 0.000 0.281 114 L C -0.806 176.083 176.870 0.032 0.000 1.014 114 L CA -0.685 54.176 54.840 0.035 0.000 0.815 114 L CB 1.333 43.408 42.059 0.027 0.000 1.247 114 L HN 0.857 nan 8.230 nan 0.000 0.421 115 R N 3.537 124.041 120.500 0.007 0.000 2.599 115 R HA 0.689 5.030 4.340 0.000 0.000 0.295 115 R C -0.531 175.768 176.300 -0.002 0.000 0.963 115 R CA -0.726 55.376 56.100 0.002 0.000 0.883 115 R CB 2.043 32.328 30.300 -0.026 0.000 1.171 115 R HN 0.785 nan 8.270 nan 0.000 0.450 116 G N 0.600 109.416 108.800 0.026 0.000 2.482 116 G HA2 0.707 4.667 3.960 0.000 0.000 0.317 116 G HA3 0.707 4.667 3.960 0.000 0.000 0.317 116 G C -1.379 173.554 174.900 0.054 0.000 1.241 116 G CA -0.519 44.596 45.100 0.025 0.000 0.967 116 G HN 0.623 nan 8.290 nan 0.000 0.482 117 A N 0.636 123.465 122.820 0.016 0.000 2.435 117 A HA 0.822 5.142 4.320 0.000 0.000 0.304 117 A C -1.525 176.035 177.584 -0.039 0.000 1.064 117 A CA -0.623 51.431 52.037 0.028 0.000 0.727 117 A CB 2.109 21.116 19.000 0.011 0.000 1.284 117 A HN 1.319 nan 8.150 nan 0.000 0.415 118 L N 1.249 122.444 121.223 -0.046 0.000 2.408 118 L HA 0.729 5.069 4.340 0.000 0.000 0.268 118 L C 0.888 177.746 176.870 -0.019 0.000 0.986 118 L CA 1.205 55.974 54.840 -0.119 0.000 0.820 118 L CB 1.854 43.677 42.059 -0.393 0.000 1.303 118 L HN 1.874 nan 8.230 nan 0.000 0.411 119 G N 2.870 111.681 108.800 0.018 0.000 2.233 119 G HA2 -0.024 3.936 3.960 0.000 0.000 0.270 119 G HA3 -0.024 3.936 3.960 0.000 0.000 0.270 119 G C 1.049 175.971 174.900 0.037 0.000 1.011 119 G CA 0.839 45.964 45.100 0.042 0.000 0.762 119 G HN 2.203 nan 8.290 nan 0.000 0.511 120 G N -2.246 106.573 108.800 0.032 0.000 2.159 120 G HA2 -0.149 3.811 3.960 0.000 0.000 0.256 120 G HA3 -0.149 3.811 3.960 0.000 0.000 0.256 120 G C 0.185 175.095 174.900 0.018 0.000 0.977 120 G CA 0.637 45.750 45.100 0.021 0.000 0.652 120 G HN 1.450 nan 8.290 nan 0.000 0.531 121 L N 0.393 121.634 121.223 0.030 0.000 2.381 121 L HA 0.467 4.807 4.340 0.000 0.000 0.268 121 L C -0.366 176.541 176.870 0.061 0.000 0.997 121 L CA -1.376 53.486 54.840 0.038 0.000 0.818 121 L CB 1.520 43.605 42.059 0.044 0.000 1.310 121 L HN -0.119 nan 8.230 nan 0.000 0.416 122 D N 1.301 121.727 120.400 0.043 0.000 2.772 122 D HA -0.135 4.505 4.640 0.000 0.000 0.227 122 D C 0.121 176.484 176.300 0.104 0.000 1.114 122 D CA 1.010 55.039 54.000 0.049 0.000 0.832 122 D CB 0.660 41.467 40.800 0.013 0.000 1.154 122 D HN 0.416 nan 8.370 nan 0.000 0.514 123 F N 2.771 122.681 119.950 -0.067 0.000 2.549 123 F HA 0.228 4.755 4.527 0.000 0.000 0.275 123 F C 0.186 175.937 175.800 -0.081 0.000 0.990 123 F CA 0.114 58.059 58.000 -0.092 0.000 1.274 123 F CB 0.693 39.600 39.000 -0.155 0.000 1.064 123 F HN 0.250 nan 8.300 nan 0.000 0.715 124 V N 0.286 120.197 119.914 -0.005 0.000 3.178 124 V HA 0.600 4.720 4.120 0.000 0.000 0.302 124 V C -1.536 174.575 176.094 0.028 0.000 1.262 124 V CA -0.059 62.212 62.300 -0.048 0.000 1.030 124 V CB 2.233 34.065 31.823 0.015 0.000 1.074 124 V HN 0.308 nan 8.190 nan 0.000 0.438 125 S N 4.824 120.543 115.700 0.032 0.000 2.548 125 S HA 0.806 5.276 4.470 0.000 0.000 0.286 125 S C -1.188 173.451 174.600 0.065 0.000 1.098 125 S CA -0.709 57.518 58.200 0.046 0.000 0.930 125 S CB 1.795 65.010 63.200 0.026 0.000 1.070 125 S HN 0.690 nan 8.310 nan 0.000 0.480 126 I N 1.976 122.587 120.570 0.068 0.000 2.439 126 I HA 0.478 4.648 4.170 0.000 0.000 0.285 126 I C -1.114 175.031 176.117 0.046 0.000 1.021 126 I CA -0.484 60.853 61.300 0.062 0.000 1.091 126 I CB 1.854 39.899 38.000 0.075 0.000 1.242 126 I HN 0.653 nan 8.210 nan 0.000 0.439 127 Q N 4.487 124.312 119.800 0.042 0.000 2.377 127 Q HA 0.432 4.772 4.340 0.000 0.000 0.279 127 Q C -0.564 175.471 176.000 0.057 0.000 1.049 127 Q CA -0.961 54.872 55.803 0.050 0.000 0.825 127 Q CB 1.536 30.305 28.738 0.051 0.000 1.401 127 Q HN 0.478 nan 8.270 nan 0.000 0.404 128 N N 2.350 121.095 118.700 0.074 0.000 2.714 128 N HA -0.214 4.526 4.740 0.000 0.000 0.253 128 N C -0.838 174.761 175.510 0.148 0.000 1.024 128 N CA 1.059 54.167 53.050 0.096 0.000 0.726 128 N CB -1.082 37.448 38.487 0.071 0.000 0.908 128 N HN 0.860 nan 8.380 nan 0.000 0.542 129 H N -2.038 117.057 119.070 0.041 0.000 2.557 129 H HA -0.209 4.347 4.556 0.000 0.000 0.319 129 H C -0.822 174.529 175.328 0.038 0.000 1.102 129 H CA 1.527 57.599 56.048 0.040 0.000 1.126 129 H CB -0.975 28.808 29.762 0.034 0.000 1.498 129 H HN 0.342 nan 8.280 nan 0.000 0.411 130 S N 0.079 115.812 115.700 0.056 0.000 2.575 130 S HA 0.241 4.711 4.470 0.000 0.000 0.278 130 S C -0.505 174.114 174.600 0.032 0.000 1.139 130 S CA -0.445 57.786 58.200 0.050 0.000 0.954 130 S CB 2.687 65.923 63.200 0.060 0.000 1.054 130 S HN 0.445 nan 8.310 nan 0.000 0.483 131 c N 4.181 122.803 118.600 0.036 0.000 2.347 131 c HA 0.779 5.349 4.570 0.000 0.000 0.353 131 c C -0.395 173.725 174.090 0.050 0.000 1.273 131 c CA -0.059 56.305 56.329 0.058 0.000 1.861 131 c CB -0.989 41.562 42.510 0.067 0.000 2.420 131 c HN 0.657 nan 8.230 nan 0.000 0.542 132 V N 9.258 129.199 119.914 0.045 0.000 2.409 132 V HA 0.416 4.536 4.120 0.000 0.000 0.290 132 V C -2.078 174.008 176.094 -0.014 0.000 1.017 132 V CA -1.195 61.114 62.300 0.015 0.000 0.841 132 V CB 1.512 33.341 31.823 0.010 0.000 1.003 132 V HN 0.794 nan 8.190 nan 0.000 0.426 133 P HA 0.306 nan 4.420 nan 0.000 0.275 133 P C -0.126 177.091 177.300 -0.138 0.000 1.227 133 P CA -0.023 62.986 63.100 -0.152 0.000 0.781 133 P CB 1.151 32.740 31.700 -0.185 0.000 0.906 134 A N 5.116 127.831 122.820 -0.175 0.000 2.483 134 A HA 0.202 4.522 4.320 0.000 0.000 0.238 134 A C -1.207 176.321 177.584 -0.093 0.000 1.070 134 A CA -0.739 51.236 52.037 -0.104 0.000 0.770 134 A CB -1.154 17.799 19.000 -0.079 0.000 1.008 134 A HN 0.402 nan 8.150 nan 0.000 0.497 135 P HA -0.018 nan 4.420 nan 0.000 0.221 135 P C 1.000 178.275 177.300 -0.041 0.000 1.145 135 P CA 1.895 64.969 63.100 -0.043 0.000 0.795 135 P CB 0.012 31.695 31.700 -0.028 0.000 0.775 136 D N -0.943 119.433 120.400 -0.039 0.000 2.354 136 D HA -0.031 4.609 4.640 0.000 0.000 0.209 136 D C 1.893 178.176 176.300 -0.028 0.000 1.015 136 D CA 0.833 54.818 54.000 -0.024 0.000 0.867 136 D CB -0.856 39.940 40.800 -0.007 0.000 0.933 136 D HN 0.237 nan 8.370 nan 0.000 0.520 137 S N -0.922 114.731 115.700 -0.078 0.000 2.469 137 S HA 0.328 4.798 4.470 0.000 0.000 0.238 137 S C 1.942 176.501 174.600 -0.068 0.000 0.998 137 S CA 0.946 59.073 58.200 -0.122 0.000 0.957 137 S CB -0.699 62.229 63.200 -0.454 0.000 0.764 137 S HN 1.670 nan 8.310 nan 0.000 0.514 138 G N 1.399 110.168 108.800 -0.053 0.000 2.601 138 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 138 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 138 G C 0.865 175.753 174.900 -0.020 0.000 1.294 138 G CA 1.035 46.122 45.100 -0.022 0.000 0.912 138 G HN 1.292 nan 8.290 nan 0.000 0.574 139 S N -0.138 115.559 115.700 -0.004 0.000 2.370 139 S HA -0.191 4.279 4.470 0.000 0.000 0.226 139 S C 2.228 176.844 174.600 0.028 0.000 1.033 139 S CA 1.965 60.163 58.200 -0.004 0.000 1.011 139 S CB -0.367 62.821 63.200 -0.020 0.000 0.852 139 S HN 0.961 nan 8.310 nan 0.000 0.457 140 R N 1.429 121.975 120.500 0.076 0.000 2.119 140 R HA -0.111 4.229 4.340 0.000 0.000 0.246 140 R C 2.478 178.986 176.300 0.345 0.000 1.146 140 R CA 1.735 57.980 56.100 0.242 0.000 0.962 140 R CB -1.188 29.305 30.300 0.322 0.000 0.863 140 R HN 0.590 nan 8.270 nan 0.000 0.442 141 G N 0.085 108.886 108.800 0.002 0.000 2.421 141 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 141 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 141 G C 1.235 176.124 174.900 -0.017 0.000 1.171 141 G CA 0.343 45.247 45.100 -0.326 0.000 0.775 141 G HN 0.298 nan 8.290 nan 0.000 0.543 142 Q N 0.283 120.089 119.800 0.010 0.000 2.124 142 Q HA -0.063 4.278 4.340 0.000 0.000 0.202 142 Q C 2.398 178.454 176.000 0.094 0.000 0.977 142 Q CA 1.333 57.159 55.803 0.038 0.000 0.850 142 Q CB -0.347 28.396 28.738 0.008 0.000 0.901 142 Q HN 0.551 nan 8.270 nan 0.000 0.429 143 K N 0.083 120.558 120.400 0.125 0.000 2.032 143 K HA -0.155 4.165 4.320 0.000 0.000 0.209 143 K C 1.946 178.761 176.600 0.358 0.000 1.048 143 K CA 1.136 57.505 56.287 0.136 0.000 0.927 143 K CB -0.282 32.190 32.500 -0.046 0.000 0.712 143 K HN 0.103 nan 8.250 nan 0.000 0.441 144 F N 0.703 120.914 119.950 0.434 0.000 2.102 144 F HA -0.273 4.254 4.527 0.000 0.000 0.298 144 F C 2.081 178.000 175.800 0.198 0.000 1.105 144 F CA 1.464 59.700 58.000 0.393 0.000 1.239 144 F CB -0.378 38.864 39.000 0.402 0.000 0.991 144 F HN 0.094 nan 8.300 nan 0.000 0.474 145 c N 0.518 119.230 118.600 0.187 0.000 2.429 145 c HA -0.086 4.484 4.570 0.000 0.000 0.277 145 c C 3.164 177.244 174.090 -0.016 0.000 1.262 145 c CA 1.076 57.431 56.329 0.045 0.000 1.733 145 c CB -1.743 40.822 42.510 0.091 0.000 2.010 145 c HN 0.665 nan 8.230 nan 0.000 0.483 146 A N 0.252 123.091 122.820 0.031 0.000 1.892 146 A HA -0.219 4.101 4.320 0.000 0.000 0.218 146 A C 2.038 179.636 177.584 0.023 0.000 1.188 146 A CA 1.992 54.046 52.037 0.028 0.000 0.631 146 A CB -0.774 18.250 19.000 0.039 0.000 0.822 146 A HN 0.514 nan 8.150 nan 0.000 0.447 147 L N 0.566 121.799 121.223 0.017 0.000 2.042 147 L HA -0.169 4.171 4.340 0.000 0.000 0.210 147 L C 2.780 179.647 176.870 -0.004 0.000 1.076 147 L CA 2.981 57.836 54.840 0.025 0.000 0.749 147 L CB -0.974 41.089 42.059 0.006 0.000 0.893 147 L HN 0.617 nan 8.230 nan 0.000 0.432 148 T N -4.667 109.775 114.554 -0.186 0.000 2.929 148 T HA -0.177 4.173 4.350 0.000 0.000 0.271 148 T C 1.695 176.411 174.700 0.027 0.000 1.085 148 T CA 1.457 63.482 62.100 -0.125 0.000 1.125 148 T CB -1.227 67.516 68.868 -0.208 0.000 0.874 148 T HN 0.579 nan 8.240 nan 0.000 0.494 149 T N -0.880 113.691 114.554 0.029 0.000 3.088 149 T HA 0.111 4.461 4.350 0.000 0.000 0.259 149 T C 1.837 176.569 174.700 0.053 0.000 1.122 149 T CA 0.278 62.408 62.100 0.050 0.000 1.095 149 T CB -0.356 68.536 68.868 0.040 0.000 0.930 149 T HN 0.475 nan 8.240 nan 0.000 0.508 150 Q N -0.526 119.326 119.800 0.086 0.000 2.432 150 Q HA 0.161 4.501 4.340 0.000 0.000 0.205 150 Q C -0.148 175.763 176.000 -0.149 0.000 0.945 150 Q CA 0.519 56.330 55.803 0.013 0.000 0.924 150 Q CB 0.123 28.904 28.738 0.072 0.000 1.016 150 Q HN 0.695 nan 8.270 nan 0.000 0.503 151 Y N -0.312 119.982 120.300 -0.010 0.000 2.617 151 Y HA 0.125 4.675 4.550 0.000 0.000 0.328 151 Y C 1.120 177.028 175.900 0.014 0.000 0.946 151 Y CA -0.450 57.651 58.100 0.001 0.000 1.241 151 Y CB 0.632 39.085 38.460 -0.012 0.000 1.226 151 Y HN -0.006 nan 8.280 nan 0.000 0.582 152 Q N 0.651 120.492 119.800 0.069 0.000 2.135 152 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 152 Q C 2.337 178.397 176.000 0.100 0.000 0.981 152 Q CA 2.064 57.921 55.803 0.090 0.000 0.856 152 Q CB -0.321 28.459 28.738 0.070 0.000 0.902 152 Q HN 0.744 nan 8.270 nan 0.000 0.425 153 G N 0.324 109.171 108.800 0.078 0.000 2.433 153 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 153 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 153 G C 1.237 176.201 174.900 0.107 0.000 1.186 153 G CA 0.932 46.081 45.100 0.082 0.000 0.779 153 G HN 0.343 nan 8.290 nan 0.000 0.543 154 I N 1.535 122.192 120.570 0.145 0.000 2.226 154 I HA -0.097 4.073 4.170 0.000 0.000 0.245 154 I C 2.912 179.091 176.117 0.104 0.000 1.100 154 I CA 1.112 62.503 61.300 0.152 0.000 1.374 154 I CB -1.328 36.800 38.000 0.213 0.000 1.057 154 I HN 0.093 nan 8.210 nan 0.000 0.413 155 S N 0.852 116.604 115.700 0.086 0.000 2.370 155 S HA -0.190 4.280 4.470 0.000 0.000 0.226 155 S C 1.583 176.177 174.600 -0.010 0.000 1.033 155 S CA 1.519 59.716 58.200 -0.005 0.000 1.011 155 S CB -0.251 62.918 63.200 -0.052 0.000 0.852 155 S HN 0.442 nan 8.310 nan 0.000 0.457 156 D N 1.139 121.600 120.400 0.102 0.000 2.144 156 D HA 0.033 4.674 4.640 0.000 0.000 0.200 156 D C 1.784 178.148 176.300 0.106 0.000 0.978 156 D CA 0.623 54.727 54.000 0.174 0.000 0.833 156 D CB -0.297 40.607 40.800 0.174 0.000 0.961 156 D HN 0.350 nan 8.370 nan 0.000 0.470 157 I N 0.435 121.053 120.570 0.079 0.000 2.179 157 I HA -0.216 3.954 4.170 0.000 0.000 0.242 157 I C 2.271 178.419 176.117 0.052 0.000 1.088 157 I CA 0.748 62.084 61.300 0.061 0.000 1.357 157 I CB -0.060 37.974 38.000 0.057 0.000 1.051 157 I HN -0.043 nan 8.210 nan 0.000 0.409 158 I N 0.408 121.001 120.570 0.039 0.000 2.226 158 I HA -0.290 3.881 4.170 0.000 0.000 0.245 158 I C 2.842 178.979 176.117 0.033 0.000 1.100 158 I CA 1.505 62.817 61.300 0.020 0.000 1.374 158 I CB -0.303 37.697 38.000 0.001 0.000 1.057 158 I HN 0.203 nan 8.210 nan 0.000 0.413 159 E N 1.036 121.256 120.200 0.034 0.000 2.106 159 E HA -0.194 4.156 4.350 0.000 0.000 0.192 159 E C 2.265 178.924 176.600 0.100 0.000 0.984 159 E CA 1.098 57.539 56.400 0.069 0.000 0.806 159 E CB -0.212 29.562 29.700 0.124 0.000 0.750 159 E HN 0.451 nan 8.360 nan 0.000 0.458 160 R N -0.428 120.130 120.500 0.098 0.000 2.083 160 R HA -0.028 4.312 4.340 0.000 0.000 0.237 160 R C 2.763 179.119 176.300 0.092 0.000 1.137 160 R CA 1.910 58.062 56.100 0.088 0.000 0.951 160 R CB -0.522 29.821 30.300 0.071 0.000 0.851 160 R HN 0.355 nan 8.270 nan 0.000 0.434 161 L N 0.384 121.661 121.223 0.091 0.000 2.083 161 L HA -0.197 4.143 4.340 0.000 0.000 0.209 161 L C 2.338 179.285 176.870 0.128 0.000 1.083 161 L CA 1.139 56.049 54.840 0.116 0.000 0.752 161 L CB -0.311 41.816 42.059 0.114 0.000 0.899 161 L HN 0.270 nan 8.230 nan 0.000 0.433 162 L N -1.296 119.988 121.223 0.103 0.000 2.068 162 L HA -0.113 4.227 4.340 0.000 0.000 0.204 162 L C 2.457 179.392 176.870 0.108 0.000 1.076 162 L CA 1.098 55.999 54.840 0.101 0.000 0.753 162 L CB -0.166 41.940 42.059 0.079 0.000 0.910 162 L HN 0.181 nan 8.230 nan 0.000 0.439 163 S N -1.411 114.350 115.700 0.102 0.000 2.486 163 S HA 0.015 4.485 4.470 0.000 0.000 0.220 163 S C 1.453 176.111 174.600 0.096 0.000 1.011 163 S CA 0.333 58.591 58.200 0.096 0.000 0.921 163 S CB 0.380 63.635 63.200 0.091 0.000 0.785 163 S HN 0.391 nan 8.310 nan 0.000 0.517 164 E N 0.560 120.822 120.200 0.104 0.000 2.280 164 E HA 0.087 4.437 4.350 0.000 0.000 0.197 164 E C 1.730 178.413 176.600 0.139 0.000 0.913 164 E CA 0.661 57.121 56.400 0.100 0.000 0.995 164 E CB -0.073 29.673 29.700 0.077 0.000 0.991 164 E HN 0.201 nan 8.360 nan 0.000 0.484 165 T N 1.075 115.728 114.554 0.165 0.000 2.668 165 T HA -0.181 4.169 4.350 0.000 0.000 0.262 165 T C 2.063 176.968 174.700 0.342 0.000 1.045 165 T CA 1.105 63.360 62.100 0.259 0.000 1.152 165 T CB -0.582 68.430 68.868 0.240 0.000 0.864 165 T HN 0.231 nan 8.240 nan 0.000 0.419 166 c N 2.235 120.991 118.600 0.260 0.000 2.413 166 c HA -0.025 4.545 4.570 0.000 0.000 0.276 166 c C -0.391 173.834 174.090 0.224 0.000 1.248 166 c CA 0.736 57.223 56.329 0.264 0.000 1.742 166 c CB -1.332 41.318 42.510 0.234 0.000 2.017 166 c HN 0.392 nan 8.230 nan 0.000 0.481 167 P HA -0.101 nan 4.420 nan 0.000 0.217 167 P C 1.721 179.096 177.300 0.126 0.000 1.150 167 P CA 1.468 64.642 63.100 0.122 0.000 0.832 167 P CB -0.208 31.552 31.700 0.100 0.000 0.787 168 R N -1.626 118.992 120.500 0.196 0.000 2.066 168 R HA -0.165 4.175 4.340 0.000 0.000 0.232 168 R C 2.417 178.883 176.300 0.276 0.000 1.131 168 R CA 1.356 57.606 56.100 0.251 0.000 0.955 168 R CB -0.946 29.549 30.300 0.325 0.000 0.851 168 R HN 0.153 nan 8.270 nan 0.000 0.432 169 Y N 0.396 120.769 120.300 0.122 0.000 2.163 169 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 169 Y C 1.902 177.660 175.900 -0.236 0.000 1.136 169 Y CA 1.504 59.395 58.100 -0.348 0.000 1.147 169 Y CB -0.233 37.830 38.460 -0.662 0.000 0.987 169 Y HN 0.127 nan 8.280 nan 0.000 0.509 170 L N 0.432 121.537 121.223 -0.196 0.000 2.012 170 L HA -0.237 4.103 4.340 0.000 0.000 0.210 170 L C 2.100 178.862 176.870 -0.181 0.000 1.073 170 L CA 1.832 56.559 54.840 -0.188 0.000 0.748 170 L CB -0.896 41.173 42.059 0.016 0.000 0.891 170 L HN 0.386 nan 8.230 nan 0.000 0.431 171 L N -1.016 120.149 121.223 -0.097 0.000 2.056 171 L HA -0.102 4.238 4.340 0.000 0.000 0.207 171 L C 2.515 179.333 176.870 -0.086 0.000 1.078 171 L CA 1.211 56.014 54.840 -0.063 0.000 0.749 171 L CB -1.364 40.686 42.059 -0.014 0.000 0.901 171 L HN 0.478 nan 8.230 nan 0.000 0.433 172 G N -0.743 107.991 108.800 -0.111 0.000 2.418 172 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 172 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 172 G C 1.636 176.421 174.900 -0.192 0.000 1.158 172 G CA 0.984 46.022 45.100 -0.103 0.000 0.771 172 G HN 0.228 nan 8.290 nan 0.000 0.545 173 V N 0.553 120.234 119.914 -0.389 0.000 2.535 173 V HA 0.103 4.223 4.120 0.000 0.000 0.246 173 V C 2.811 178.778 176.094 -0.212 0.000 1.045 173 V CA 0.975 63.082 62.300 -0.322 0.000 1.058 173 V CB -0.163 31.302 31.823 -0.596 0.000 0.689 173 V HN 0.390 nan 8.190 nan 0.000 0.461 174 L N 0.105 121.225 121.223 -0.171 0.000 2.079 174 L HA -0.199 4.141 4.340 0.000 0.000 0.210 174 L C 2.277 179.066 176.870 -0.135 0.000 1.081 174 L CA 2.327 57.100 54.840 -0.110 0.000 0.752 174 L CB -0.655 41.421 42.059 0.029 0.000 0.896 174 L HN 0.452 nan 8.230 nan 0.000 0.433 175 D N -0.146 120.191 120.400 -0.105 0.000 2.123 175 D HA -0.126 4.515 4.640 0.000 0.000 0.200 175 D C 2.208 178.429 176.300 -0.132 0.000 0.976 175 D CA 1.164 55.112 54.000 -0.086 0.000 0.831 175 D CB 0.166 40.941 40.800 -0.042 0.000 0.974 175 D HN 0.229 nan 8.370 nan 0.000 0.469 176 A N -0.097 122.643 122.820 -0.133 0.000 1.902 176 A HA 0.054 4.374 4.320 0.000 0.000 0.217 176 A C 2.162 179.557 177.584 -0.315 0.000 1.181 176 A CA 1.689 53.671 52.037 -0.092 0.000 0.623 176 A CB -0.874 18.161 19.000 0.058 0.000 0.818 176 A HN 0.344 nan 8.150 nan 0.000 0.443 177 G N -1.070 107.270 108.800 -0.765 0.000 3.284 177 G HA2 0.190 4.150 3.960 0.000 0.000 0.236 177 G HA3 0.190 4.150 3.960 0.000 0.000 0.236 177 G C 1.122 175.499 174.900 -0.873 0.000 1.158 177 G CA 0.699 44.730 45.100 -1.781 0.000 0.774 177 G HN 0.518 nan 8.290 nan 0.000 0.545 178 K N 1.520 121.645 120.400 -0.457 0.000 2.020 178 K HA -0.082 4.238 4.320 0.000 0.000 0.212 178 K C 2.609 179.099 176.600 -0.183 0.000 1.050 178 K CA 2.013 58.151 56.287 -0.249 0.000 0.929 178 K CB -0.453 31.958 32.500 -0.148 0.000 0.714 178 K HN 0.127 nan 8.250 nan 0.000 0.443 179 A N 0.646 123.372 122.820 -0.157 0.000 1.873 179 A HA -0.282 4.038 4.320 0.000 0.000 0.218 179 A C 2.237 179.787 177.584 -0.056 0.000 1.193 179 A CA 2.214 54.203 52.037 -0.080 0.000 0.629 179 A CB -0.860 18.109 19.000 -0.052 0.000 0.826 179 A HN 0.659 nan 8.150 nan 0.000 0.447 180 E N -0.501 119.648 120.200 -0.084 0.000 2.107 180 E HA -0.078 4.272 4.350 0.000 0.000 0.191 180 E C 1.873 178.490 176.600 0.029 0.000 0.982 180 E CA 0.821 57.219 56.400 -0.003 0.000 0.809 180 E CB -0.166 29.616 29.700 0.135 0.000 0.756 180 E HN 0.625 nan 8.360 nan 0.000 0.459 181 L N 0.286 121.497 121.223 -0.020 0.000 2.291 181 L HA -0.103 4.237 4.340 0.000 0.000 0.214 181 L C 1.787 178.786 176.870 0.216 0.000 1.120 181 L CA 0.858 55.770 54.840 0.119 0.000 0.799 181 L CB -0.014 42.019 42.059 -0.045 0.000 0.925 181 L HN 0.141 nan 8.230 nan 0.000 0.446 182 Q N 0.056 119.911 119.800 0.091 0.000 2.159 182 Q HA 0.122 4.463 4.340 0.000 0.000 0.217 182 Q C 0.108 176.188 176.000 0.134 0.000 0.818 182 Q CA -0.312 55.533 55.803 0.070 0.000 1.008 182 Q CB 0.605 29.294 28.738 -0.082 0.000 1.148 182 Q HN 0.449 nan 8.270 nan 0.000 0.491 183 R N 0.687 121.298 120.500 0.185 0.000 2.734 183 R HA 0.100 4.441 4.340 0.000 0.000 0.266 183 R C -0.386 176.099 176.300 0.309 0.000 1.044 183 R CA 0.187 56.392 56.100 0.174 0.000 1.128 183 R CB 0.507 30.867 30.300 0.100 0.000 1.010 183 R HN -0.132 nan 8.270 nan 0.000 0.461 184 Q N 1.894 121.834 119.800 0.232 0.000 2.333 184 Q HA 0.352 4.693 4.340 0.000 0.000 0.265 184 Q C -1.147 175.014 176.000 0.267 0.000 0.989 184 Q CA -0.801 55.164 55.803 0.271 0.000 0.842 184 Q CB 2.382 31.223 28.738 0.170 0.000 1.262 184 Q HN 0.490 nan 8.270 nan 0.000 0.451 185 V N 3.155 123.280 119.914 0.351 0.000 2.409 185 V HA 0.337 4.458 4.120 0.000 0.000 0.291 185 V C 0.025 176.261 176.094 0.238 0.000 1.020 185 V CA -0.934 61.523 62.300 0.263 0.000 0.848 185 V CB 1.765 33.742 31.823 0.258 0.000 0.990 185 V HN 0.554 nan 8.190 nan 0.000 0.430 186 K N 6.169 126.673 120.400 0.173 0.000 2.350 186 K HA 0.307 4.627 4.320 0.000 0.000 0.279 186 K C -2.363 174.309 176.600 0.119 0.000 1.027 186 K CA -1.262 55.105 56.287 0.134 0.000 0.969 186 K CB 0.636 33.205 32.500 0.114 0.000 0.954 186 K HN 0.430 nan 8.250 nan 0.000 0.474 187 P HA 0.038 nan 4.420 nan 0.000 0.271 187 P C -0.841 176.552 177.300 0.155 0.000 1.218 187 P CA -0.044 63.153 63.100 0.161 0.000 0.780 187 P CB 0.712 32.443 31.700 0.052 0.000 0.901 188 E N 0.419 120.750 120.200 0.220 0.000 2.301 188 E HA 0.535 4.886 4.350 0.000 0.000 0.275 188 E C -0.441 176.355 176.600 0.327 0.000 1.030 188 E CA -0.650 55.901 56.400 0.252 0.000 0.852 188 E CB 1.143 31.009 29.700 0.278 0.000 1.060 188 E HN 0.491 nan 8.360 nan 0.000 0.401 189 A N 3.424 126.429 122.820 0.308 0.000 2.435 189 A HA 0.747 5.067 4.320 0.000 0.000 0.304 189 A C -1.755 176.100 177.584 0.452 0.000 1.064 189 A CA -0.690 51.498 52.037 0.251 0.000 0.727 189 A CB 0.715 19.751 19.000 0.061 0.000 1.284 189 A HN 0.709 nan 8.150 nan 0.000 0.415 190 W N 0.696 122.056 121.300 0.100 0.000 3.146 190 W HA 0.692 5.352 4.660 0.000 0.000 0.319 190 W C -2.438 174.241 176.519 0.267 0.000 1.258 190 W CA -0.968 56.458 57.345 0.135 0.000 1.189 190 W CB 0.740 30.248 29.460 0.080 0.000 1.412 190 W HN 0.558 nan 8.180 nan 0.000 0.567 191 L N 3.587 125.087 121.223 0.462 0.000 2.334 191 L HA 0.827 5.167 4.340 0.000 0.000 0.273 191 L C 0.274 177.515 176.870 0.618 0.000 1.013 191 L CA -0.909 54.236 54.840 0.509 0.000 0.816 191 L CB 1.827 44.254 42.059 0.613 0.000 1.278 191 L HN 0.721 nan 8.230 nan 0.000 0.431 192 S N -0.061 116.015 115.700 0.626 0.000 2.685 192 S HA 0.668 5.139 4.470 0.000 0.000 0.282 192 S C -0.724 174.156 174.600 0.466 0.000 1.159 192 S CA -0.753 57.799 58.200 0.586 0.000 0.833 192 S CB 1.885 65.406 63.200 0.534 0.000 1.151 192 S HN 0.590 nan 8.310 nan 0.000 0.485 193 S N 0.278 116.223 115.700 0.407 0.000 2.456 193 S HA 0.761 5.231 4.470 0.000 0.000 0.316 193 S C 0.429 175.113 174.600 0.139 0.000 1.089 193 S CA -0.305 58.003 58.200 0.179 0.000 1.101 193 S CB 0.524 63.881 63.200 0.261 0.000 0.995 193 S HN 1.303 nan 8.310 nan 0.000 0.468 194 G N 2.537 111.372 108.800 0.059 0.000 2.543 194 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 194 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 194 G C -2.763 172.163 174.900 0.042 0.000 1.310 194 G CA -1.912 43.228 45.100 0.067 0.000 1.025 194 G HN 0.623 nan 8.290 nan 0.000 0.502 195 P HA 0.099 nan 4.420 nan 0.000 0.262 195 P C 0.288 177.591 177.300 0.006 0.000 1.182 195 P CA 0.145 63.263 63.100 0.028 0.000 0.761 195 P CB 0.321 32.036 31.700 0.026 0.000 0.795 196 T N 5.122 119.681 114.554 0.007 0.000 2.822 196 T HA 0.062 4.412 4.350 0.000 0.000 0.288 196 T C -0.955 173.735 174.700 -0.017 0.000 0.991 196 T CA -0.725 61.371 62.100 -0.008 0.000 1.176 196 T CB -0.186 68.683 68.868 0.002 0.000 0.951 196 T HN 0.360 nan 8.240 nan 0.000 0.526 197 P HA 0.316 nan 4.420 nan 0.000 0.234 197 P C 0.484 177.766 177.300 -0.030 0.000 1.175 197 P CA 0.247 63.327 63.100 -0.034 0.000 0.801 197 P CB 0.377 32.046 31.700 -0.052 0.000 0.891 198 G N -0.274 108.508 108.800 -0.031 0.000 2.451 198 G HA2 0.417 4.377 3.960 0.000 0.000 0.292 198 G HA3 0.417 4.377 3.960 0.000 0.000 0.292 198 G C -3.354 171.531 174.900 -0.024 0.000 1.427 198 G CA -0.910 44.175 45.100 -0.025 0.000 0.792 198 G HN -0.309 nan 8.290 nan 0.000 0.498 199 P HA 0.325 nan 4.420 nan 0.000 0.262 199 P C 0.947 178.234 177.300 -0.021 0.000 1.199 199 P CA 1.823 64.914 63.100 -0.016 0.000 0.763 199 P CB 0.755 32.447 31.700 -0.012 0.000 0.790 200 G N 2.298 111.087 108.800 -0.019 0.000 2.143 200 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 200 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 200 G C 0.058 174.937 174.900 -0.037 0.000 0.991 200 G CA -0.436 44.652 45.100 -0.021 0.000 0.689 200 G HN 0.558 nan 8.290 nan 0.000 0.522 201 R N -0.612 119.859 120.500 -0.047 0.000 2.740 201 R HA 0.760 5.100 4.340 0.000 0.000 0.282 201 R C -0.144 176.101 176.300 -0.091 0.000 0.969 201 R CA -0.766 55.288 56.100 -0.076 0.000 0.918 201 R CB 1.576 31.829 30.300 -0.077 0.000 1.175 201 R HN 0.220 nan 8.270 nan 0.000 0.464 202 L N 1.929 123.065 121.223 -0.146 0.000 2.334 202 L HA 0.491 4.831 4.340 0.000 0.000 0.273 202 L C -0.314 176.408 176.870 -0.247 0.000 1.013 202 L CA -1.235 53.495 54.840 -0.184 0.000 0.816 202 L CB 1.534 43.446 42.059 -0.244 0.000 1.278 202 L HN 0.239 nan 8.230 nan 0.000 0.431 203 L N 3.743 124.839 121.223 -0.212 0.000 2.282 203 L HA 0.365 4.705 4.340 0.000 0.000 0.287 203 L C -0.500 176.174 176.870 -0.327 0.000 1.075 203 L CA 0.192 54.892 54.840 -0.232 0.000 0.839 203 L CB 0.285 42.270 42.059 -0.124 0.000 1.219 203 L HN 0.394 nan 8.230 nan 0.000 0.434 204 L N 5.637 126.541 121.223 -0.531 0.000 2.265 204 L HA 0.461 4.801 4.340 0.000 0.000 0.288 204 L C -0.565 176.147 176.870 -0.264 0.000 1.058 204 L CA -0.687 53.755 54.840 -0.663 0.000 0.809 204 L CB 1.243 42.541 42.059 -1.268 0.000 1.179 204 L HN 0.221 nan 8.230 nan 0.000 0.429 205 V N 2.581 122.511 119.914 0.026 0.000 2.448 205 V HA 0.231 4.352 4.120 0.000 0.000 0.295 205 V C -0.196 175.988 176.094 0.149 0.000 1.025 205 V CA -0.644 61.692 62.300 0.059 0.000 0.859 205 V CB 1.959 33.706 31.823 -0.127 0.000 0.988 205 V HN 0.883 nan 8.190 nan 0.000 0.431 206 c N 6.576 125.221 118.600 0.075 0.000 2.273 206 c HA 0.531 5.101 4.570 0.000 0.000 0.328 206 c C 0.130 173.944 174.090 -0.459 0.000 1.275 206 c CA -0.352 55.860 56.329 -0.195 0.000 1.704 206 c CB -0.872 41.352 42.510 -0.476 0.000 2.326 206 c HN 0.917 nan 8.230 nan 0.000 0.517 207 H N 4.270 122.988 119.070 -0.587 0.000 2.467 207 H HA 0.549 5.105 4.556 0.000 0.000 0.326 207 H C -0.687 174.137 175.328 -0.840 0.000 1.094 207 H CA -0.385 55.072 56.048 -0.984 0.000 1.253 207 H CB 1.709 30.289 29.762 -1.970 0.000 1.439 207 H HN 0.467 nan 8.280 nan 0.000 0.479 208 V N 2.521 122.083 119.914 -0.586 0.000 2.525 208 V HA 0.241 4.361 4.120 0.000 0.000 0.299 208 V C -0.154 175.937 176.094 -0.005 0.000 1.034 208 V CA -0.511 61.652 62.300 -0.229 0.000 0.863 208 V CB 1.773 33.454 31.823 -0.236 0.000 0.999 208 V HN 0.744 nan 8.190 nan 0.000 0.423 209 S N 2.691 118.537 115.700 0.244 0.000 2.549 209 S HA 0.746 5.216 4.470 0.000 0.000 0.280 209 S C 0.526 175.318 174.600 0.320 0.000 1.109 209 S CA 0.549 58.950 58.200 0.335 0.000 0.905 209 S CB 1.727 65.247 63.200 0.534 0.000 1.081 209 S HN 2.033 nan 8.310 nan 0.000 0.477 210 G N 2.342 111.214 108.800 0.120 0.000 2.141 210 G HA2 -0.182 3.778 3.960 0.000 0.000 0.231 210 G HA3 -0.182 3.778 3.960 0.000 0.000 0.231 210 G C -0.159 174.800 174.900 0.098 0.000 0.984 210 G CA 0.308 45.461 45.100 0.087 0.000 0.660 210 G HN 1.168 nan 8.290 nan 0.000 0.525 211 F N -0.663 119.354 119.950 0.112 0.000 2.371 211 F HA 0.844 5.371 4.527 0.000 0.000 0.329 211 F C -0.096 175.879 175.800 0.291 0.000 1.107 211 F CA -2.353 55.646 58.000 -0.001 0.000 1.137 211 F CB 0.836 39.592 39.000 -0.406 0.000 1.214 211 F HN 0.195 nan 8.300 nan 0.000 0.536 212 Y N 2.428 122.947 120.300 0.366 0.000 2.480 212 Y HA 0.487 5.037 4.550 0.000 0.000 0.329 212 Y C -2.989 173.227 175.900 0.527 0.000 1.127 212 Y CA -2.597 55.791 58.100 0.481 0.000 1.037 212 Y CB 2.173 40.822 38.460 0.314 0.000 1.320 212 Y HN 0.434 nan 8.280 nan 0.000 0.446 213 P HA 0.199 nan 4.420 nan 0.000 0.286 213 P C 0.190 177.524 177.300 0.056 0.000 1.293 213 P CA -0.121 62.574 63.100 -0.676 0.000 0.770 213 P CB 0.989 32.358 31.700 -0.551 0.000 1.206 214 K N -0.378 119.860 120.400 -0.270 0.000 2.057 214 K HA -0.012 4.308 4.320 0.000 0.000 0.206 214 K C -1.262 175.292 176.600 -0.076 0.000 1.050 214 K CA 0.964 56.977 56.287 -0.457 0.000 0.935 214 K CB -1.614 30.266 32.500 -1.033 0.000 0.715 214 K HN 0.471 nan 8.250 nan 0.000 0.439 215 P HA -0.023 nan 4.420 nan 0.000 0.268 215 P C -1.165 176.114 177.300 -0.035 0.000 1.204 215 P CA 0.279 63.321 63.100 -0.096 0.000 0.768 215 P CB 1.261 32.880 31.700 -0.134 0.000 0.842 216 V N 2.300 122.163 119.914 -0.085 0.000 3.204 216 V HA 0.841 4.962 4.120 0.000 0.000 0.298 216 V C -1.222 174.774 176.094 -0.164 0.000 1.328 216 V CA -0.547 61.665 62.300 -0.146 0.000 1.035 216 V CB 2.464 34.009 31.823 -0.463 0.000 1.095 216 V HN 0.551 nan 8.190 nan 0.000 0.442 217 R N 3.227 123.625 120.500 -0.170 0.000 2.502 217 R HA 0.838 5.178 4.340 0.000 0.000 0.298 217 R C -1.827 174.367 176.300 -0.177 0.000 1.018 217 R CA -0.076 55.934 56.100 -0.149 0.000 0.899 217 R CB 1.418 31.651 30.300 -0.112 0.000 1.181 217 R HN 1.036 nan 8.270 nan 0.000 0.444 218 V N 2.654 122.454 119.914 -0.190 0.000 2.540 218 V HA 0.870 4.990 4.120 0.000 0.000 0.302 218 V C -0.597 175.373 176.094 -0.207 0.000 1.035 218 V CA -0.923 61.236 62.300 -0.233 0.000 0.873 218 V CB 1.676 33.334 31.823 -0.275 0.000 0.992 218 V HN 0.964 nan 8.190 nan 0.000 0.428 219 M N 4.727 124.176 119.600 -0.251 0.000 2.365 219 M HA 0.521 5.001 4.480 0.000 0.000 0.287 219 M C -1.998 174.158 176.300 -0.241 0.000 1.154 219 M CA -0.511 54.685 55.300 -0.173 0.000 0.941 219 M CB 1.918 34.460 32.600 -0.097 0.000 1.704 219 M HN 0.580 nan 8.290 nan 0.000 0.479 220 W N 6.077 127.321 121.300 -0.094 0.000 2.266 220 W HA 0.548 5.209 4.660 0.001 0.000 0.317 220 W C -0.380 176.090 176.519 -0.082 0.000 1.310 220 W CA -0.233 57.055 57.345 -0.095 0.000 1.207 220 W CB 0.761 30.161 29.460 -0.101 0.000 1.199 220 W HN 0.364 nan 8.180 nan 0.000 0.544 221 M N 3.395 123.096 119.600 0.168 0.000 2.591 221 M HA 0.417 4.897 4.480 0.000 0.000 0.306 221 M C -0.669 175.687 176.300 0.093 0.000 1.190 221 M CA -1.190 54.154 55.300 0.073 0.000 0.889 221 M CB 2.338 34.929 32.600 -0.014 0.000 1.728 221 M HN 0.410 nan 8.290 nan 0.000 0.458 222 R N 0.295 120.834 120.500 0.064 0.000 2.388 222 R HA 0.530 4.870 4.340 0.000 0.000 0.314 222 R C 0.716 177.048 176.300 0.053 0.000 0.959 222 R CA 0.718 56.857 56.100 0.065 0.000 0.851 222 R CB 0.819 31.155 30.300 0.060 0.000 1.168 222 R HN 0.962 nan 8.270 nan 0.000 0.472 223 G N 2.724 111.561 108.800 0.061 0.000 2.774 223 G HA2 -0.546 3.414 3.960 0.000 0.000 0.342 223 G HA3 -0.546 3.414 3.960 0.000 0.000 0.342 223 G C 0.628 175.547 174.900 0.031 0.000 1.185 223 G CA 1.029 46.164 45.100 0.059 0.000 0.956 223 G HN 0.681 nan 8.290 nan 0.000 0.561 224 E N 0.050 120.267 120.200 0.027 0.000 2.413 224 E HA 0.371 4.721 4.350 0.000 0.000 0.203 224 E C 1.531 178.137 176.600 0.011 0.000 0.957 224 E CA 1.181 57.590 56.400 0.015 0.000 0.950 224 E CB -0.091 29.619 29.700 0.016 0.000 0.957 224 E HN 0.874 nan 8.360 nan 0.000 0.497 225 Q N 1.365 121.176 119.800 0.017 0.000 2.281 225 Q HA 0.074 4.414 4.340 0.000 0.000 0.267 225 Q C -0.744 175.267 176.000 0.018 0.000 1.053 225 Q CA -0.158 55.654 55.803 0.015 0.000 0.905 225 Q CB 0.307 29.055 28.738 0.017 0.000 1.195 225 Q HN 0.469 nan 8.270 nan 0.000 0.398 226 E N 3.254 123.461 120.200 0.012 0.000 2.415 226 E HA -0.038 4.312 4.350 0.000 0.000 0.263 226 E C -0.522 176.094 176.600 0.027 0.000 0.995 226 E CA 0.050 56.461 56.400 0.018 0.000 0.915 226 E CB 0.631 30.333 29.700 0.004 0.000 0.951 226 E HN 0.479 nan 8.360 nan 0.000 0.449 227 Q N 4.029 123.860 119.800 0.052 0.000 2.307 227 Q HA 0.087 4.427 4.340 0.000 0.000 0.259 227 Q C -1.547 174.466 176.000 0.022 0.000 0.998 227 Q CA -1.894 53.932 55.803 0.038 0.000 0.923 227 Q CB 0.724 29.496 28.738 0.057 0.000 1.196 227 Q HN 0.408 nan 8.270 nan 0.000 0.416 228 P HA -0.083 nan 4.420 nan 0.000 0.226 228 P C 0.871 178.162 177.300 -0.017 0.000 1.153 228 P CA 0.756 63.852 63.100 -0.007 0.000 0.777 228 P CB 0.287 31.980 31.700 -0.012 0.000 0.794 229 G N -0.185 108.596 108.800 -0.032 0.000 2.848 229 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 229 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 229 G C 0.444 175.319 174.900 -0.042 0.000 1.152 229 G CA 0.088 45.157 45.100 -0.052 0.000 0.789 229 G HN 0.198 nan 8.290 nan 0.000 0.531 230 T N 1.143 115.699 114.554 0.003 0.000 2.831 230 T HA 0.121 4.471 4.350 0.000 0.000 0.291 230 T C 0.111 174.829 174.700 0.029 0.000 0.981 230 T CA 0.418 62.554 62.100 0.060 0.000 1.174 230 T CB 1.023 69.962 68.868 0.118 0.000 0.929 230 T HN 0.281 nan 8.240 nan 0.000 0.532 231 Q N 3.052 122.869 119.800 0.028 0.000 2.368 231 Q HA 0.125 4.465 4.340 0.000 0.000 0.256 231 Q C -0.567 175.441 176.000 0.012 0.000 0.980 231 Q CA -0.841 54.965 55.803 0.005 0.000 0.887 231 Q CB 0.630 29.359 28.738 -0.014 0.000 1.221 231 Q HN 0.487 nan 8.270 nan 0.000 0.458 232 Q N 2.529 122.329 119.800 -0.000 0.000 2.344 232 Q HA 0.238 4.578 4.340 0.000 0.000 0.253 232 Q C 0.138 176.136 176.000 -0.004 0.000 1.050 232 Q CA -0.036 55.761 55.803 -0.011 0.000 0.912 232 Q CB 1.177 29.904 28.738 -0.020 0.000 1.258 232 Q HN 0.739 nan 8.270 nan 0.000 0.443 233 G N 2.658 111.458 108.800 -0.001 0.000 2.667 233 G HA2 0.072 4.032 3.960 0.000 0.000 0.250 233 G HA3 0.072 4.032 3.960 0.000 0.000 0.250 233 G C -0.173 174.747 174.900 0.033 0.000 1.212 233 G CA -0.483 44.631 45.100 0.022 0.000 0.874 233 G HN 0.448 nan 8.290 nan 0.000 0.561 234 D N 0.101 120.533 120.400 0.054 0.000 2.345 234 D HA 0.093 4.733 4.640 0.000 0.000 0.247 234 D C 0.690 177.056 176.300 0.111 0.000 1.108 234 D CA -0.270 53.767 54.000 0.061 0.000 0.894 234 D CB 1.318 42.151 40.800 0.056 0.000 1.203 234 D HN -0.077 nan 8.370 nan 0.000 0.430 235 L N 2.421 123.702 121.223 0.096 0.000 2.559 235 L HA 0.026 4.366 4.340 0.000 0.000 0.274 235 L C 0.478 177.489 176.870 0.236 0.000 1.205 235 L CA 1.050 55.983 54.840 0.155 0.000 0.907 235 L CB -0.364 41.696 42.059 0.000 0.000 1.153 235 L HN 0.303 nan 8.230 nan 0.000 0.490 236 M N 6.384 126.198 119.600 0.358 0.000 2.464 236 M HA 0.446 4.926 4.480 0.000 0.000 0.308 236 M C -2.382 174.152 176.300 0.390 0.000 1.127 236 M CA -1.734 53.762 55.300 0.326 0.000 0.913 236 M CB 2.823 35.573 32.600 0.249 0.000 1.689 236 M HN 0.293 nan 8.290 nan 0.000 0.445 237 P HA 0.207 nan 4.420 nan 0.000 0.282 237 P C -1.373 175.925 177.300 -0.003 0.000 1.249 237 P CA -0.338 62.799 63.100 0.062 0.000 0.806 237 P CB 0.823 32.558 31.700 0.059 0.000 0.984 238 N N 0.573 119.204 118.700 -0.115 0.000 2.448 238 N HA 0.283 5.024 4.740 0.000 0.000 0.274 238 N C 1.151 176.628 175.510 -0.054 0.000 1.239 238 N CA -0.544 52.476 53.050 -0.050 0.000 0.982 238 N CB 0.553 39.022 38.487 -0.030 0.000 1.199 238 N HN 0.380 nan 8.380 nan 0.000 0.576 239 A N -0.272 122.537 122.820 -0.018 0.000 2.235 239 A HA -0.063 4.257 4.320 0.000 0.000 0.208 239 A C 0.357 177.941 177.584 0.000 0.000 1.172 239 A CA 0.743 52.779 52.037 -0.000 0.000 0.786 239 A CB -0.329 18.669 19.000 -0.004 0.000 0.804 239 A HN 0.654 nan 8.150 nan 0.000 0.479 240 D N -3.600 116.788 120.400 -0.021 0.000 2.772 240 D HA 0.124 4.764 4.640 0.000 0.000 0.272 240 D C -0.591 175.725 176.300 0.027 0.000 1.314 240 D CA -0.976 52.998 54.000 -0.043 0.000 0.835 240 D CB -0.820 39.944 40.800 -0.060 0.000 1.080 240 D HN 0.203 nan 8.370 nan 0.000 0.482 241 W N 0.959 122.089 121.300 -0.283 0.000 5.770 241 W HA -0.224 4.436 4.660 0.000 0.000 0.389 241 W C 0.191 176.431 176.519 -0.465 0.000 1.469 241 W CA 0.738 57.848 57.345 -0.390 0.000 0.975 241 W CB -2.696 26.600 29.460 -0.273 0.000 2.622 241 W HN 0.358 nan 8.180 nan 0.000 1.500 242 T N -4.078 110.245 114.554 -0.384 0.000 2.831 242 T HA 0.836 5.186 4.350 0.000 0.000 0.287 242 T C -0.308 173.968 174.700 -0.707 0.000 1.070 242 T CA -0.919 60.949 62.100 -0.387 0.000 1.010 242 T CB 2.726 71.520 68.868 -0.124 0.000 1.264 242 T HN 0.162 nan 8.240 nan 0.000 0.532 243 W N -0.425 120.567 121.300 -0.514 0.000 2.902 243 W HA 0.596 5.256 4.660 0.000 0.000 0.346 243 W C -1.323 174.940 176.519 -0.427 0.000 1.139 243 W CA -1.108 55.959 57.345 -0.463 0.000 1.139 243 W CB 2.087 31.275 29.460 -0.454 0.000 1.439 243 W HN 0.785 nan 8.180 nan 0.000 0.558 244 Y N 2.105 122.469 120.300 0.107 0.000 2.409 244 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 244 Y C -1.524 174.543 175.900 0.278 0.000 0.973 244 Y CA -0.978 57.242 58.100 0.200 0.000 1.064 244 Y CB 1.594 40.154 38.460 0.168 0.000 1.207 244 Y HN 0.228 nan 8.280 nan 0.000 0.452 245 L N 6.088 127.193 121.223 -0.196 0.000 2.431 245 L HA 0.605 4.945 4.340 0.000 0.000 0.266 245 L C -1.612 175.022 176.870 -0.393 0.000 0.978 245 L CA -0.654 54.134 54.840 -0.086 0.000 0.822 245 L CB 2.122 44.211 42.059 0.049 0.000 1.310 245 L HN 0.726 nan 8.230 nan 0.000 0.409 246 R N 3.311 123.721 120.500 -0.150 0.000 2.255 246 R HA 0.744 5.084 4.340 0.000 0.000 0.326 246 R C -1.435 174.785 176.300 -0.134 0.000 0.986 246 R CA -0.614 55.362 56.100 -0.208 0.000 0.847 246 R CB 1.715 31.979 30.300 -0.059 0.000 1.111 246 R HN 0.504 nan 8.270 nan 0.000 0.452 247 V N 3.329 123.150 119.914 -0.155 0.000 2.409 247 V HA 0.339 4.459 4.120 0.000 0.000 0.291 247 V C -0.110 176.089 176.094 0.175 0.000 1.020 247 V CA -0.491 61.795 62.300 -0.023 0.000 0.848 247 V CB 1.984 33.754 31.823 -0.088 0.000 0.990 247 V HN 0.770 nan 8.190 nan 0.000 0.430 248 T N 5.914 120.551 114.554 0.139 0.000 2.888 248 T HA 0.729 5.079 4.350 0.000 0.000 0.284 248 T C -0.988 173.653 174.700 -0.099 0.000 1.017 248 T CA -0.387 61.739 62.100 0.043 0.000 1.022 248 T CB 1.674 70.516 68.868 -0.043 0.000 1.013 248 T HN 0.391 nan 8.240 nan 0.000 0.465 249 L N 3.437 124.406 121.223 -0.425 0.000 2.441 249 L HA 0.500 4.840 4.340 0.000 0.000 0.270 249 L C -0.774 175.816 176.870 -0.467 0.000 0.973 249 L CA -0.589 53.907 54.840 -0.572 0.000 0.842 249 L CB 1.648 43.025 42.059 -1.136 0.000 1.239 249 L HN 0.463 nan 8.230 nan 0.000 0.406 250 N N 4.571 123.092 118.700 -0.298 0.000 2.415 250 N HA 0.350 5.090 4.740 0.000 0.000 0.246 250 N C -1.495 173.875 175.510 -0.233 0.000 1.078 250 N CA 0.159 53.069 53.050 -0.234 0.000 0.942 250 N CB 1.111 39.507 38.487 -0.151 0.000 1.140 250 N HN 0.491 nan 8.380 nan 0.000 0.501 251 V N 2.201 121.959 119.914 -0.260 0.000 3.007 251 V HA 0.716 4.836 4.120 0.000 0.000 0.311 251 V C -0.423 175.569 176.094 -0.169 0.000 1.120 251 V CA -0.891 61.273 62.300 -0.227 0.000 0.980 251 V CB 1.808 33.447 31.823 -0.307 0.000 1.033 251 V HN 0.756 nan 8.190 nan 0.000 0.429 252 A N 3.569 126.318 122.820 -0.119 0.000 2.498 252 A HA 0.583 4.903 4.320 0.000 0.000 0.239 252 A C 1.454 178.993 177.584 -0.076 0.000 1.068 252 A CA 0.617 52.605 52.037 -0.082 0.000 0.766 252 A CB 0.519 19.486 19.000 -0.055 0.000 1.003 252 A HN 1.847 nan 8.150 nan 0.000 0.497 253 A N 2.667 125.456 122.820 -0.051 0.000 1.883 253 A HA 0.080 4.400 4.320 0.000 0.000 0.217 253 A C 1.994 179.580 177.584 0.002 0.000 1.186 253 A CA 1.900 53.922 52.037 -0.024 0.000 0.624 253 A CB -1.087 17.910 19.000 -0.005 0.000 0.822 253 A HN 1.599 nan 8.150 nan 0.000 0.444 254 G N -1.248 107.552 108.800 0.001 0.000 3.186 254 G HA2 0.224 4.184 3.960 0.000 0.000 0.214 254 G HA3 0.224 4.184 3.960 0.000 0.000 0.214 254 G C 0.667 175.577 174.900 0.016 0.000 1.222 254 G CA 0.585 45.694 45.100 0.015 0.000 0.921 254 G HN 0.654 nan 8.290 nan 0.000 0.504 255 E N -1.279 118.924 120.200 0.005 0.000 2.702 255 E HA 0.198 4.549 4.350 0.000 0.000 0.225 255 E C 2.103 178.703 176.600 0.001 0.000 0.942 255 E CA 0.213 56.614 56.400 0.001 0.000 1.210 255 E CB 0.603 30.287 29.700 -0.027 0.000 1.143 255 E HN 0.272 nan 8.360 nan 0.000 0.544 256 A N 1.385 124.208 122.820 0.005 0.000 2.067 256 A HA 0.184 4.504 4.320 0.000 0.000 0.219 256 A C 1.443 179.157 177.584 0.215 0.000 1.158 256 A CA 0.831 52.871 52.037 0.006 0.000 0.661 256 A CB -0.186 18.785 19.000 -0.049 0.000 0.801 256 A HN 0.201 nan 8.150 nan 0.000 0.452 257 A N -1.180 121.770 122.820 0.217 0.000 2.488 257 A HA 0.459 4.779 4.320 0.000 0.000 0.249 257 A C 1.576 179.296 177.584 0.227 0.000 1.083 257 A CA 0.513 52.706 52.037 0.260 0.000 0.768 257 A CB -0.576 18.544 19.000 0.199 0.000 1.017 257 A HN 1.956 nan 8.150 nan 0.000 0.496 258 G N 1.185 110.158 108.800 0.288 0.000 2.176 258 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 258 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 258 G C 0.104 175.144 174.900 0.232 0.000 0.979 258 G CA 0.307 45.563 45.100 0.261 0.000 0.641 258 G HN 0.782 nan 8.290 nan 0.000 0.530 259 L N 1.654 123.027 121.223 0.250 0.000 2.395 259 L HA 0.519 4.859 4.340 0.000 0.000 0.269 259 L C 0.537 177.548 176.870 0.235 0.000 1.133 259 L CA -0.508 54.474 54.840 0.237 0.000 0.812 259 L CB 0.941 43.118 42.059 0.197 0.000 1.125 259 L HN 0.544 nan 8.230 nan 0.000 0.452 260 N N 1.120 119.892 118.700 0.121 0.000 2.329 260 N HA 0.231 4.971 4.740 0.000 0.000 0.282 260 N C -1.663 173.692 175.510 -0.258 0.000 1.198 260 N CA -0.736 52.219 53.050 -0.159 0.000 0.790 260 N CB 1.987 40.034 38.487 -0.733 0.000 1.579 260 N HN 0.506 nan 8.380 nan 0.000 0.475 261 c N 1.253 119.495 118.600 -0.597 0.000 2.307 261 c HA 0.476 5.046 4.570 0.000 0.000 0.340 261 c C 0.454 174.262 174.090 -0.472 0.000 1.275 261 c CA -0.467 55.331 56.329 -0.885 0.000 1.811 261 c CB -0.396 41.425 42.510 -1.148 0.000 2.372 261 c HN 0.796 nan 8.230 nan 0.000 0.531 262 R N 4.869 125.141 120.500 -0.380 0.000 2.295 262 R HA 0.646 4.986 4.340 0.000 0.000 0.324 262 R C -1.494 174.669 176.300 -0.228 0.000 0.968 262 R CA -0.366 55.590 56.100 -0.240 0.000 0.837 262 R CB 1.102 31.301 30.300 -0.169 0.000 1.133 262 R HN 0.670 nan 8.270 nan 0.000 0.450 263 V N 5.638 125.441 119.914 -0.185 0.000 2.347 263 V HA 0.312 4.432 4.120 0.000 0.000 0.280 263 V C -0.296 175.727 176.094 -0.117 0.000 1.021 263 V CA -0.670 61.523 62.300 -0.178 0.000 0.847 263 V CB 1.400 33.116 31.823 -0.179 0.000 0.990 263 V HN 0.722 nan 8.190 nan 0.000 0.444 264 K N 4.484 124.815 120.400 -0.115 0.000 2.185 264 K HA 0.624 4.944 4.320 0.000 0.000 0.269 264 K C -0.702 175.881 176.600 -0.029 0.000 0.987 264 K CA -0.661 55.584 56.287 -0.069 0.000 0.865 264 K CB 1.529 33.982 32.500 -0.080 0.000 1.090 264 K HN 0.754 nan 8.250 nan 0.000 0.450 265 H N 0.409 119.411 119.070 -0.114 0.000 3.079 265 H HA 0.016 4.572 4.556 0.000 0.000 0.356 265 H C 0.471 175.771 175.328 -0.047 0.000 1.221 265 H CA -0.184 55.801 56.048 -0.104 0.000 1.185 265 H CB 2.026 31.719 29.762 -0.115 0.000 1.882 265 H HN 0.683 nan 8.280 nan 0.000 0.543 266 S N 1.609 116.940 115.700 -0.614 0.000 2.419 266 S HA -0.211 4.259 4.470 0.000 0.000 0.235 266 S C 1.818 176.356 174.600 -0.103 0.000 1.019 266 S CA 1.567 59.572 58.200 -0.325 0.000 0.982 266 S CB -0.438 62.539 63.200 -0.373 0.000 0.789 266 S HN 0.566 nan 8.310 nan 0.000 0.490 267 S N 1.427 117.176 115.700 0.081 0.000 2.515 267 S HA 0.191 4.661 4.470 0.000 0.000 0.231 267 S C 1.459 176.142 174.600 0.138 0.000 0.987 267 S CA 0.454 58.778 58.200 0.205 0.000 0.936 267 S CB -0.636 62.791 63.200 0.377 0.000 0.766 267 S HN 0.586 nan 8.310 nan 0.000 0.528 268 L N 0.729 122.018 121.223 0.110 0.000 2.693 268 L HA 0.374 4.714 4.340 0.000 0.000 0.235 268 L C 1.693 178.583 176.870 0.033 0.000 1.127 268 L CA 0.085 54.967 54.840 0.071 0.000 0.914 268 L CB -0.786 41.314 42.059 0.069 0.000 1.193 268 L HN 0.546 nan 8.230 nan 0.000 0.502 269 G N 1.254 110.063 108.800 0.015 0.000 2.566 269 G HA2 -0.348 3.613 3.960 0.000 0.000 0.280 269 G HA3 -0.348 3.613 3.960 0.000 0.000 0.280 269 G C 0.252 175.147 174.900 -0.008 0.000 1.225 269 G CA 0.411 45.510 45.100 -0.001 0.000 0.966 269 G HN 0.287 nan 8.290 nan 0.000 0.560 270 D N 1.153 121.549 120.400 -0.006 0.000 2.355 270 D HA 0.138 4.778 4.640 0.000 0.000 0.218 270 D C 1.221 177.519 176.300 -0.004 0.000 1.004 270 D CA 0.867 54.861 54.000 -0.009 0.000 0.880 270 D CB 0.187 40.983 40.800 -0.007 0.000 0.911 270 D HN 0.335 nan 8.370 nan 0.000 0.528 271 Q N 1.811 121.613 119.800 0.003 0.000 2.421 271 Q HA 0.151 4.491 4.340 0.000 0.000 0.242 271 Q C -0.795 175.208 176.000 0.005 0.000 1.024 271 Q CA -0.255 55.553 55.803 0.007 0.000 0.891 271 Q CB 0.822 29.569 28.738 0.015 0.000 1.222 271 Q HN -0.023 nan 8.270 nan 0.000 0.483 272 D N 1.839 122.235 120.400 -0.007 0.000 2.399 272 D HA 0.067 4.707 4.640 0.000 0.000 0.241 272 D C 0.236 176.528 176.300 -0.012 0.000 1.133 272 D CA 0.070 54.058 54.000 -0.019 0.000 0.890 272 D CB 0.981 41.756 40.800 -0.041 0.000 1.201 272 D HN 0.431 nan 8.370 nan 0.000 0.432 273 I N 1.724 122.282 120.570 -0.020 0.000 2.529 273 I HA 0.072 4.242 4.170 0.000 0.000 0.284 273 I C 0.199 176.290 176.117 -0.043 0.000 1.082 273 I CA -0.075 61.217 61.300 -0.014 0.000 1.406 273 I CB 0.412 38.407 38.000 -0.010 0.000 1.405 273 I HN 0.080 nan 8.210 nan 0.000 0.548 274 I N 7.139 127.702 120.570 -0.012 0.000 2.509 274 I HA 0.396 4.566 4.170 0.000 0.000 0.293 274 I C -0.899 175.220 176.117 0.005 0.000 1.020 274 I CA -0.277 60.995 61.300 -0.045 0.000 1.088 274 I CB 1.806 39.807 38.000 0.002 0.000 1.267 274 I HN 0.266 nan 8.210 nan 0.000 0.430 275 L N 6.363 127.538 121.223 -0.079 0.000 2.376 275 L HA 0.469 4.809 4.340 0.000 0.000 0.275 275 L C -1.139 175.743 176.870 0.020 0.000 0.987 275 L CA -0.365 54.495 54.840 0.035 0.000 0.828 275 L CB 1.036 43.106 42.059 0.018 0.000 1.249 275 L HN 0.322 nan 8.230 nan 0.000 0.409 276 Y N 1.817 122.197 120.300 0.133 0.000 2.308 276 Y HA 0.221 4.771 4.550 0.000 0.000 0.329 276 Y C -0.091 175.995 175.900 0.309 0.000 1.111 276 Y CA -0.106 58.117 58.100 0.205 0.000 1.179 276 Y CB 1.303 39.842 38.460 0.131 0.000 1.201 276 Y HN 0.564 nan 8.280 nan 0.000 0.483 277 W N 5.402 126.907 121.300 0.343 0.000 2.315 277 W HA 0.355 5.016 4.660 0.000 0.000 0.316 277 W C -1.043 175.677 176.519 0.335 0.000 1.211 277 W CA 0.089 57.622 57.345 0.314 0.000 1.201 277 W CB 1.039 30.662 29.460 0.271 0.000 1.184 277 W HN 0.752 nan 8.180 nan 0.000 0.544 278 H N 0.000 118.698 119.070 -0.620 0.000 2.539 278 H HA 0.000 4.556 4.556 0.000 0.000 0.296 278 H CA 0.000 55.779 56.048 -0.449 0.000 1.023 278 H CB 0.000 29.668 29.762 -0.156 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496