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 1l0x_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cQQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ EQFSLILELA TPSQTSVYFc ASGGGRGSYA DATA SEQUENCE XXEQFFGPGT RLTVEDLRQV TPPKVSLFEP SKAEIANKQK ATLVcLARGF DATA SEQUENCE FPDHVELSWW VNGKEVHSGV STDPQAYKES XXXNYXSYCL SSRLRVSATF DATA SEQUENCE WHNPRNHFRc QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRXXXXXL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.546 177.584 -0.063 0.000 1.274 3 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 3 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 4 V N 1.793 121.712 119.914 0.007 0.000 2.623 4 V HA 0.797 4.950 4.120 0.055 0.000 0.304 4 V C 0.063 176.187 176.094 0.050 0.000 1.054 4 V CA 0.073 62.391 62.300 0.029 0.000 0.882 4 V CB 1.942 33.809 31.823 0.075 0.000 1.002 4 V HN 1.395 nan 8.190 nan 0.000 0.424 5 T N 2.002 116.578 114.554 0.036 0.000 2.924 5 T HA 0.830 5.213 4.350 0.055 0.000 0.291 5 T C -0.905 173.830 174.700 0.059 0.000 1.045 5 T CA -0.896 61.233 62.100 0.047 0.000 1.015 5 T CB 2.359 71.248 68.868 0.034 0.000 1.103 5 T HN 0.587 nan 8.240 nan 0.000 0.496 6 Q N 0.525 120.369 119.800 0.074 0.000 2.389 6 Q HA 0.680 5.053 4.340 0.055 0.000 0.277 6 Q C -1.375 174.674 176.000 0.081 0.000 1.082 6 Q CA -1.103 54.770 55.803 0.116 0.000 0.810 6 Q CB 2.583 31.417 28.738 0.160 0.000 1.374 6 Q HN 0.971 nan 8.270 nan 0.000 0.422 7 S N 0.383 116.138 115.700 0.092 0.000 2.566 7 S HA 0.652 5.155 4.470 0.055 0.000 0.273 7 S C -2.874 171.739 174.600 0.021 0.000 1.157 7 S CA -1.202 57.019 58.200 0.036 0.000 0.938 7 S CB 2.079 65.294 63.200 0.025 0.000 1.087 7 S HN 0.362 nan 8.310 nan 0.000 0.474 8 P HA 0.433 nan 4.420 nan 0.000 0.277 8 P C -0.081 177.178 177.300 -0.069 0.000 1.271 8 P CA -0.642 62.430 63.100 -0.047 0.000 0.795 8 P CB 0.903 32.564 31.700 -0.064 0.000 1.101 9 R N -0.284 120.141 120.500 -0.125 0.000 2.290 9 R HA 0.241 4.615 4.340 0.055 0.000 0.197 9 R C 0.061 176.189 176.300 -0.287 0.000 0.913 9 R CA 0.402 56.396 56.100 -0.176 0.000 1.040 9 R CB 0.019 30.200 30.300 -0.198 0.000 0.992 9 R HN 0.537 nan 8.270 nan 0.000 0.500 10 N N 0.734 119.261 118.700 -0.288 0.000 2.324 10 N HA 0.191 4.964 4.740 0.055 0.000 0.285 10 N C -1.524 173.890 175.510 -0.159 0.000 1.076 10 N CA -0.559 52.273 53.050 -0.364 0.000 0.864 10 N CB 2.826 41.056 38.487 -0.429 0.000 1.632 10 N HN -0.201 nan 8.380 nan 0.000 0.478 11 K N 0.737 121.092 120.400 -0.076 0.000 2.571 11 K HA 0.362 4.715 4.320 0.055 0.000 0.252 11 K C -1.672 174.990 176.600 0.103 0.000 0.956 11 K CA -0.695 55.599 56.287 0.012 0.000 0.822 11 K CB 1.128 33.603 32.500 -0.042 0.000 1.286 11 K HN 0.289 nan 8.250 nan 0.000 0.439 12 V N 1.552 121.507 119.914 0.068 0.000 2.384 12 V HA 1.010 5.163 4.120 0.055 0.000 0.287 12 V C -0.436 175.674 176.094 0.026 0.000 1.020 12 V CA -0.396 61.924 62.300 0.034 0.000 0.850 12 V CB 0.973 32.780 31.823 -0.027 0.000 0.987 12 V HN 0.841 nan 8.190 nan 0.000 0.436 13 A N 4.265 127.099 122.820 0.024 0.000 2.430 13 A HA 0.928 5.282 4.320 0.055 0.000 0.300 13 A C -0.618 176.979 177.584 0.023 0.000 1.124 13 A CA -0.835 51.212 52.037 0.016 0.000 0.766 13 A CB 2.122 21.121 19.000 -0.002 0.000 1.328 13 A HN 1.123 nan 8.150 nan 0.000 0.424 14 V N 1.265 121.189 119.914 0.017 0.000 2.481 14 V HA 0.329 4.483 4.120 0.055 0.000 0.286 14 V C 0.719 176.818 176.094 0.008 0.000 1.042 14 V CA -0.314 61.995 62.300 0.016 0.000 0.928 14 V CB 1.525 33.354 31.823 0.010 0.000 0.986 14 V HN 1.008 nan 8.190 nan 0.000 0.462 15 T N 3.774 118.336 114.554 0.013 0.000 2.939 15 T HA 0.262 4.645 4.350 0.055 0.000 0.312 15 T C 1.282 175.978 174.700 -0.006 0.000 1.064 15 T CA 1.309 63.413 62.100 0.006 0.000 1.136 15 T CB 0.251 69.127 68.868 0.014 0.000 1.035 15 T HN 1.516 nan 8.240 nan 0.000 0.538 16 G N 1.601 110.391 108.800 -0.017 0.000 2.189 16 G HA2 -0.161 3.832 3.960 0.055 0.000 0.267 16 G HA3 -0.161 3.832 3.960 0.055 0.000 0.267 16 G C 0.430 175.314 174.900 -0.026 0.000 0.975 16 G CA 0.112 45.198 45.100 -0.022 0.000 0.644 16 G HN 1.145 nan 8.290 nan 0.000 0.537 17 G N -0.768 108.016 108.800 -0.026 0.000 2.488 17 G HA2 0.586 4.579 3.960 0.055 0.000 0.318 17 G HA3 0.586 4.579 3.960 0.055 0.000 0.318 17 G C -0.262 174.612 174.900 -0.043 0.000 1.188 17 G CA -0.089 44.994 45.100 -0.028 0.000 0.944 17 G HN 0.455 nan 8.290 nan 0.000 0.495 18 K N -0.299 120.075 120.400 -0.044 0.000 2.183 18 K HA 0.559 4.912 4.320 0.055 0.000 0.274 18 K C -1.030 175.531 176.600 -0.066 0.000 1.009 18 K CA -0.465 55.787 56.287 -0.058 0.000 0.888 18 K CB 1.393 33.862 32.500 -0.051 0.000 1.078 18 K HN 0.189 nan 8.250 nan 0.000 0.459 19 V N 2.613 122.472 119.914 -0.092 0.000 2.735 19 V HA 0.397 4.550 4.120 0.055 0.000 0.310 19 V C -0.678 175.329 176.094 -0.146 0.000 1.061 19 V CA -0.824 61.409 62.300 -0.112 0.000 0.913 19 V CB 2.127 33.872 31.823 -0.130 0.000 1.005 19 V HN 0.838 nan 8.190 nan 0.000 0.428 20 T N 5.515 119.982 114.554 -0.144 0.000 2.930 20 T HA 0.553 4.936 4.350 0.055 0.000 0.313 20 T C -0.558 174.036 174.700 -0.178 0.000 1.019 20 T CA -0.273 61.729 62.100 -0.163 0.000 1.004 20 T CB 0.552 69.357 68.868 -0.104 0.000 0.987 20 T HN 0.377 nan 8.240 nan 0.000 0.456 21 L N 2.464 123.510 121.223 -0.294 0.000 2.312 21 L HA 0.682 5.056 4.340 0.055 0.000 0.281 21 L C 0.529 177.371 176.870 -0.047 0.000 1.070 21 L CA -0.630 54.058 54.840 -0.253 0.000 0.805 21 L CB 1.524 43.224 42.059 -0.598 0.000 1.174 21 L HN 0.495 nan 8.230 nan 0.000 0.434 22 S N 1.853 117.645 115.700 0.154 0.000 2.500 22 S HA 0.488 4.992 4.470 0.055 0.000 0.301 22 S C -1.053 173.748 174.600 0.335 0.000 1.092 22 S CA -0.508 57.837 58.200 0.242 0.000 1.030 22 S CB 1.484 64.749 63.200 0.108 0.000 1.031 22 S HN 0.709 nan 8.310 nan 0.000 0.483 23 c N 4.443 123.227 118.600 0.307 0.000 2.345 23 c HA 0.750 5.353 4.570 0.055 0.000 0.323 23 c C -1.130 173.014 174.090 0.089 0.000 1.276 23 c CA -0.316 56.088 56.329 0.124 0.000 1.543 23 c CB 0.335 42.785 42.510 -0.100 0.000 2.211 23 c HN 0.968 nan 8.230 nan 0.000 0.493 24 Q N 3.573 123.403 119.800 0.050 0.000 2.340 24 Q HA 0.571 4.944 4.340 0.055 0.000 0.268 24 Q C -0.847 175.155 176.000 0.003 0.000 1.031 24 Q CA -0.142 55.680 55.803 0.032 0.000 0.804 24 Q CB 1.824 30.579 28.738 0.028 0.000 1.286 24 Q HN 0.837 nan 8.270 nan 0.000 0.448 25 Q N -0.585 119.206 119.800 -0.016 0.000 2.399 25 Q HA 0.743 5.116 4.340 0.055 0.000 0.276 25 Q C -0.365 175.585 176.000 -0.084 0.000 1.098 25 Q CA -0.810 54.960 55.803 -0.055 0.000 0.827 25 Q CB 1.701 30.402 28.738 -0.063 0.000 1.386 25 Q HN 0.600 nan 8.270 nan 0.000 0.443 26 T N -2.304 112.171 114.554 -0.132 0.000 3.170 26 T HA 0.261 4.644 4.350 0.055 0.000 0.288 26 T C -0.006 174.560 174.700 -0.223 0.000 0.992 26 T CA -0.404 61.612 62.100 -0.140 0.000 0.909 26 T CB -0.181 68.622 68.868 -0.108 0.000 1.133 26 T HN 0.599 nan 8.240 nan 0.000 0.530 27 N N 2.405 120.892 118.700 -0.355 0.000 2.336 27 N HA 0.061 4.834 4.740 0.055 0.000 0.189 27 N C 0.697 175.899 175.510 -0.513 0.000 1.113 27 N CA 0.247 52.935 53.050 -0.603 0.000 0.858 27 N CB -0.167 37.610 38.487 -1.183 0.000 0.970 27 N HN 0.527 nan 8.380 nan 0.000 0.471 28 N N 1.032 119.565 118.700 -0.279 0.000 2.725 28 N HA -0.222 4.552 4.740 0.055 0.000 0.249 28 N C -1.117 174.378 175.510 -0.024 0.000 1.103 28 N CA 0.591 53.566 53.050 -0.125 0.000 0.707 28 N CB -2.159 36.277 38.487 -0.085 0.000 1.043 28 N HN 0.528 nan 8.380 nan 0.000 0.553 29 H N -0.389 118.660 119.070 -0.035 0.000 2.582 29 H HA 0.194 4.783 4.556 0.055 0.000 0.345 29 H C 1.245 176.555 175.328 -0.029 0.000 1.104 29 H CA -0.195 55.847 56.048 -0.011 0.000 1.390 29 H CB 0.681 30.456 29.762 0.022 0.000 1.461 29 H HN 0.325 nan 8.280 nan 0.000 0.551 30 N N 1.668 120.433 118.700 0.108 0.000 2.188 30 N HA -0.118 4.655 4.740 0.055 0.000 0.184 30 N C -0.312 175.171 175.510 -0.045 0.000 1.018 30 N CA 0.519 53.584 53.050 0.025 0.000 0.858 30 N CB 0.159 38.667 38.487 0.035 0.000 0.989 30 N HN 0.562 nan 8.380 nan 0.000 0.426 31 N N 0.657 119.338 118.700 -0.032 0.000 2.479 31 N HA 0.343 5.116 4.740 0.055 0.000 0.285 31 N C -0.968 174.348 175.510 -0.323 0.000 1.075 31 N CA -0.009 52.917 53.050 -0.207 0.000 0.967 31 N CB 1.370 39.821 38.487 -0.060 0.000 1.137 31 N HN -0.034 nan 8.380 nan 0.000 0.472 32 M N 2.086 121.236 119.600 -0.749 0.000 2.518 32 M HA 0.446 4.959 4.480 0.055 0.000 0.300 32 M C -1.569 174.137 176.300 -0.991 0.000 1.175 32 M CA -0.689 54.214 55.300 -0.662 0.000 0.890 32 M CB 1.898 34.128 32.600 -0.617 0.000 1.710 32 M HN 0.474 nan 8.290 nan 0.000 0.453 33 Y N -0.812 119.402 120.300 -0.143 0.000 2.605 33 Y HA 0.572 5.155 4.550 0.055 0.000 0.343 33 Y C -1.413 174.479 175.900 -0.015 0.000 1.036 33 Y CA -1.062 57.016 58.100 -0.036 0.000 1.065 33 Y CB 1.526 39.776 38.460 -0.350 0.000 1.288 33 Y HN 0.660 nan 8.280 nan 0.000 0.481 34 W N 1.512 122.931 121.300 0.198 0.000 2.756 34 W HA 0.603 5.296 4.660 0.055 0.000 0.333 34 W C -1.713 174.842 176.519 0.059 0.000 1.025 34 W CA -0.431 57.008 57.345 0.156 0.000 1.246 34 W CB 1.327 30.808 29.460 0.035 0.000 1.358 34 W HN 0.398 nan 8.180 nan 0.000 0.444 35 Y N 1.674 122.365 120.300 0.652 0.000 2.662 35 Y HA 0.709 5.292 4.550 0.055 0.000 0.335 35 Y C 0.031 176.146 175.900 0.357 0.000 1.066 35 Y CA -1.656 56.706 58.100 0.437 0.000 1.116 35 Y CB 1.851 40.561 38.460 0.416 0.000 1.308 35 Y HN 0.310 nan 8.280 nan 0.000 0.502 36 R N 0.475 121.169 120.500 0.324 0.000 2.673 36 R HA 0.718 5.091 4.340 0.055 0.000 0.281 36 R C -1.773 174.563 176.300 0.060 0.000 0.991 36 R CA -1.147 54.926 56.100 -0.046 0.000 0.896 36 R CB 2.157 32.235 30.300 -0.370 0.000 1.201 36 R HN 0.575 nan 8.270 nan 0.000 0.457 37 Q N 1.342 121.159 119.800 0.028 0.000 2.353 37 Q HA 0.366 4.739 4.340 0.055 0.000 0.268 37 Q C -1.586 174.411 176.000 -0.006 0.000 1.045 37 Q CA -0.487 55.359 55.803 0.071 0.000 0.811 37 Q CB 2.189 31.054 28.738 0.212 0.000 1.305 37 Q HN 0.693 nan 8.270 nan 0.000 0.447 38 D N 3.282 123.676 120.400 -0.010 0.000 2.620 38 D HA 0.168 4.841 4.640 0.055 0.000 0.252 38 D C -0.736 175.498 176.300 -0.110 0.000 1.207 38 D CA -0.451 53.496 54.000 -0.089 0.000 0.884 38 D CB 1.819 42.519 40.800 -0.167 0.000 1.262 38 D HN 0.595 nan 8.370 nan 0.000 0.552 39 T N 1.306 115.815 114.554 -0.075 0.000 2.447 39 T HA 0.111 4.494 4.350 0.055 0.000 0.224 39 T C 1.410 176.095 174.700 -0.026 0.000 1.058 39 T CA 1.713 63.794 62.100 -0.032 0.000 1.224 39 T CB 0.059 68.924 68.868 -0.005 0.000 1.029 39 T HN 0.817 nan 8.240 nan 0.000 0.475 40 G N 3.210 112.045 108.800 0.059 0.000 2.454 40 G HA2 -0.235 3.759 3.960 0.055 0.000 0.225 40 G HA3 -0.235 3.759 3.960 0.055 0.000 0.225 40 G C 0.192 175.245 174.900 0.255 0.000 1.138 40 G CA 0.245 45.437 45.100 0.154 0.000 0.667 40 G HN 0.844 nan 8.290 nan 0.000 0.512 41 H N 0.849 119.923 119.070 0.007 0.000 2.408 41 H HA 0.502 5.092 4.556 0.055 0.000 0.345 41 H C 1.287 176.608 175.328 -0.012 0.000 1.547 41 H CA -0.734 55.316 56.048 0.003 0.000 1.447 41 H CB 0.654 30.426 29.762 0.017 0.000 1.686 41 H HN 0.514 nan 8.280 nan 0.000 0.625 42 G N -0.200 108.679 108.800 0.132 0.000 2.537 42 G HA2 0.352 4.345 3.960 0.055 0.000 0.297 42 G HA3 0.352 4.345 3.960 0.055 0.000 0.297 42 G C -1.000 173.919 174.900 0.033 0.000 1.310 42 G CA -0.710 44.413 45.100 0.037 0.000 1.027 42 G HN 0.368 nan 8.290 nan 0.000 0.505 43 L N 0.032 121.237 121.223 -0.031 0.000 2.281 43 L HA 0.548 4.921 4.340 0.055 0.000 0.285 43 L C 0.401 177.332 176.870 0.103 0.000 1.074 43 L CA -0.251 54.573 54.840 -0.027 0.000 0.817 43 L CB 0.445 42.355 42.059 -0.248 0.000 1.168 43 L HN 0.432 nan 8.230 nan 0.000 0.434 44 R N 4.066 124.695 120.500 0.215 0.000 2.711 44 R HA 0.568 4.941 4.340 0.055 0.000 0.284 44 R C -1.387 175.170 176.300 0.428 0.000 0.968 44 R CA -1.133 55.129 56.100 0.270 0.000 0.924 44 R CB 1.872 32.275 30.300 0.170 0.000 1.162 44 R HN 0.508 nan 8.270 nan 0.000 0.465 45 L N 3.316 124.747 121.223 0.348 0.000 2.292 45 L HA 0.320 4.693 4.340 0.055 0.000 0.284 45 L C 0.260 177.175 176.870 0.075 0.000 1.065 45 L CA 0.413 55.361 54.840 0.180 0.000 0.806 45 L CB 0.961 43.061 42.059 0.068 0.000 1.175 45 L HN 0.722 nan 8.230 nan 0.000 0.431 46 I N 3.140 123.726 120.570 0.028 0.000 2.681 46 I HA 0.154 4.357 4.170 0.055 0.000 0.247 46 I C 0.192 176.157 176.117 -0.254 0.000 1.091 46 I CA -0.015 61.201 61.300 -0.140 0.000 1.442 46 I CB 0.001 37.841 38.000 -0.266 0.000 1.219 46 I HN 0.499 nan 8.210 nan 0.000 0.451 47 H N -0.898 118.297 119.070 0.208 0.000 3.016 47 H HA 0.486 5.075 4.556 0.055 0.000 0.362 47 H C -1.608 174.014 175.328 0.491 0.000 1.233 47 H CA -0.596 55.633 56.048 0.302 0.000 1.124 47 H CB 2.365 32.255 29.762 0.214 0.000 1.850 47 H HN 0.023 nan 8.280 nan 0.000 0.549 48 Y N -1.501 118.968 120.300 0.281 0.000 2.705 48 Y HA 0.630 5.213 4.550 0.055 0.000 0.332 48 Y C -1.148 174.475 175.900 -0.460 0.000 1.221 48 Y CA -1.085 56.918 58.100 -0.162 0.000 1.059 48 Y CB 1.302 39.497 38.460 -0.442 0.000 1.298 48 Y HN 0.486 nan 8.280 nan 0.000 0.459 49 S N -0.195 114.903 115.700 -1.003 0.000 2.540 49 S HA 0.481 4.984 4.470 0.055 0.000 0.275 49 S C -1.266 172.905 174.600 -0.716 0.000 1.123 49 S CA -0.525 57.132 58.200 -0.904 0.000 0.907 49 S CB 0.630 63.293 63.200 -0.896 0.000 1.081 49 S HN 0.637 nan 8.310 nan 0.000 0.476 50 Y N 2.798 122.894 120.300 -0.340 0.000 2.511 50 Y HA 0.467 5.050 4.550 0.055 0.000 0.279 50 Y C 1.509 177.307 175.900 -0.170 0.000 1.157 50 Y CA 0.574 58.555 58.100 -0.198 0.000 1.300 50 Y CB 0.353 38.735 38.460 -0.129 0.000 1.052 50 Y HN 0.929 nan 8.280 nan 0.000 0.529 51 G N -1.281 107.468 108.800 -0.085 0.000 2.328 51 G HA2 0.441 4.434 3.960 0.055 0.000 0.299 51 G HA3 0.441 4.434 3.960 0.055 0.000 0.299 51 G C -1.301 173.551 174.900 -0.079 0.000 1.435 51 G CA -0.712 44.346 45.100 -0.070 0.000 0.865 51 G HN 0.193 nan 8.290 nan 0.000 0.601 52 A N -0.798 121.991 122.820 -0.052 0.000 2.587 52 A HA 0.550 4.903 4.320 0.055 0.000 0.233 52 A C 1.868 179.439 177.584 -0.023 0.000 1.049 52 A CA 2.102 54.119 52.037 -0.032 0.000 0.754 52 A CB -0.280 18.710 19.000 -0.018 0.000 0.977 52 A HN 2.913 nan 8.150 nan 0.000 0.509 53 G N 0.329 109.122 108.800 -0.011 0.000 2.148 53 G HA2 0.010 4.003 3.960 0.055 0.000 0.254 53 G HA3 0.010 4.003 3.960 0.055 0.000 0.254 53 G C 0.308 175.200 174.900 -0.014 0.000 0.981 53 G CA 1.068 46.163 45.100 -0.008 0.000 0.670 53 G HN 2.629 nan 8.290 nan 0.000 0.528 54 S N -1.497 114.186 115.700 -0.028 0.000 2.547 54 S HA 0.889 5.392 4.470 0.055 0.000 0.270 54 S C -0.679 173.871 174.600 -0.084 0.000 1.150 54 S CA 0.622 58.796 58.200 -0.043 0.000 0.850 54 S CB 2.614 65.795 63.200 -0.031 0.000 1.118 54 S HN 1.874 nan 8.310 nan 0.000 0.461 55 T N -0.870 113.626 114.554 -0.096 0.000 2.864 55 T HA 0.811 5.194 4.350 0.055 0.000 0.299 55 T C -1.765 172.801 174.700 -0.223 0.000 1.166 55 T CA -0.769 61.252 62.100 -0.132 0.000 1.007 55 T CB 2.061 70.934 68.868 0.008 0.000 1.219 55 T HN 0.669 nan 8.240 nan 0.000 0.506 56 E N 0.759 120.725 120.200 -0.390 0.000 2.317 56 E HA 0.367 4.750 4.350 0.055 0.000 0.270 56 E C -0.975 175.602 176.600 -0.039 0.000 0.885 56 E CA -0.943 55.207 56.400 -0.417 0.000 0.760 56 E CB 2.662 31.692 29.700 -1.117 0.000 1.227 56 E HN 0.597 nan 8.360 nan 0.000 0.434 57 K N 1.005 121.504 120.400 0.165 0.000 2.379 57 K HA 0.265 4.618 4.320 0.055 0.000 0.284 57 K C 0.716 177.496 176.600 0.300 0.000 1.044 57 K CA -0.038 56.422 56.287 0.289 0.000 0.974 57 K CB 0.843 33.464 32.500 0.203 0.000 0.962 57 K HN 0.602 nan 8.250 nan 0.000 0.474 58 G N 1.882 110.804 108.800 0.203 0.000 2.735 58 G HA2 -0.070 3.923 3.960 0.055 0.000 0.192 58 G HA3 -0.070 3.923 3.960 0.055 0.000 0.192 58 G C 0.268 175.223 174.900 0.091 0.000 1.547 58 G CA -0.097 45.111 45.100 0.179 0.000 1.080 58 G HN 0.602 nan 8.290 nan 0.000 0.569 59 D N -0.288 120.149 120.400 0.061 0.000 2.277 59 D HA 0.011 4.684 4.640 0.055 0.000 0.209 59 D C 1.411 177.746 176.300 0.059 0.000 0.970 59 D CA 0.696 54.735 54.000 0.065 0.000 0.874 59 D CB 0.484 41.329 40.800 0.075 0.000 0.982 59 D HN 0.395 nan 8.370 nan 0.000 0.504 60 I N -1.385 119.212 120.570 0.045 0.000 2.934 60 I HA 0.295 4.498 4.170 0.055 0.000 0.312 60 I C -2.131 174.013 176.117 0.046 0.000 1.342 60 I CA -1.618 59.723 61.300 0.069 0.000 0.946 60 I CB 1.491 39.555 38.000 0.108 0.000 2.034 60 I HN -0.328 nan 8.210 nan 0.000 0.604 61 P HA -0.039 nan 4.420 nan 0.000 0.222 61 P C -0.049 177.338 177.300 0.146 0.000 1.153 61 P CA 0.623 63.649 63.100 -0.125 0.000 0.798 61 P CB 0.012 31.645 31.700 -0.112 0.000 0.796 62 D N 0.960 121.444 120.400 0.141 0.000 2.531 62 D HA 0.327 5.000 4.640 0.055 0.000 0.239 62 D C 1.359 177.705 176.300 0.077 0.000 1.144 62 D CA 1.852 55.922 54.000 0.116 0.000 0.869 62 D CB -0.313 40.534 40.800 0.079 0.000 1.160 62 D HN 0.291 nan 8.370 nan 0.000 0.484 66 K N 1.306 121.807 120.400 0.170 0.000 2.328 66 K HA 0.975 5.328 4.320 0.055 0.000 0.246 66 K C -1.090 175.356 176.600 -0.258 0.000 0.955 66 K CA -1.022 55.216 56.287 -0.082 0.000 0.817 66 K CB 2.607 35.063 32.500 -0.073 0.000 1.208 66 K HN 0.683 nan 8.250 nan 0.000 0.432 67 A N 0.587 123.138 122.820 -0.449 0.000 2.430 67 A HA 0.792 5.145 4.320 0.055 0.000 0.300 67 A C -1.256 176.221 177.584 -0.178 0.000 1.124 67 A CA -0.633 51.178 52.037 -0.376 0.000 0.766 67 A CB 1.977 20.727 19.000 -0.418 0.000 1.328 67 A HN 0.457 nan 8.150 nan 0.000 0.424 68 S N -0.760 114.887 115.700 -0.088 0.000 2.566 68 S HA 0.596 5.099 4.470 0.055 0.000 0.273 68 S C -1.187 173.542 174.600 0.216 0.000 1.157 68 S CA -0.520 57.704 58.200 0.039 0.000 0.938 68 S CB 1.356 64.549 63.200 -0.011 0.000 1.087 68 S HN 0.851 nan 8.310 nan 0.000 0.474 69 R N 4.893 125.517 120.500 0.207 0.000 2.868 69 R HA 0.449 4.822 4.340 0.055 0.000 0.289 69 R C -1.788 174.564 176.300 0.088 0.000 1.443 69 R CA -2.097 54.127 56.100 0.207 0.000 1.651 69 R CB 0.458 30.811 30.300 0.088 0.000 1.242 69 R HN 0.471 nan 8.270 nan 0.000 0.621 70 P HA -0.148 nan 4.420 nan 0.000 0.218 70 P C -0.464 176.853 177.300 0.029 0.000 1.146 70 P CA 1.082 64.207 63.100 0.043 0.000 0.813 70 P CB 0.357 32.081 31.700 0.041 0.000 0.778 71 S N -3.168 112.552 115.700 0.033 0.000 2.703 71 S HA 0.249 4.752 4.470 0.055 0.000 0.273 71 S C 0.806 175.407 174.600 0.002 0.000 1.178 71 S CA -0.607 57.601 58.200 0.013 0.000 0.838 71 S CB 1.358 64.565 63.200 0.012 0.000 1.178 71 S HN -0.100 nan 8.310 nan 0.000 0.494 72 Q N 0.679 120.472 119.800 -0.011 0.000 2.084 72 Q HA -0.083 4.290 4.340 0.055 0.000 0.202 72 Q C 1.377 177.363 176.000 -0.023 0.000 0.978 72 Q CA 2.571 58.360 55.803 -0.024 0.000 0.844 72 Q CB -0.410 28.316 28.738 -0.022 0.000 0.898 72 Q HN 0.760 nan 8.270 nan 0.000 0.426 73 E N -0.016 120.178 120.200 -0.010 0.000 2.158 73 E HA -0.039 4.344 4.350 0.055 0.000 0.191 73 E C 0.095 176.709 176.600 0.023 0.000 0.982 73 E CA 0.603 56.998 56.400 -0.007 0.000 0.823 73 E CB 0.107 29.801 29.700 -0.009 0.000 0.766 73 E HN 0.394 nan 8.360 nan 0.000 0.468 74 Q N -0.186 119.646 119.800 0.052 0.000 2.282 74 Q HA 0.425 4.798 4.340 0.055 0.000 0.260 74 Q C -1.564 174.566 176.000 0.216 0.000 0.964 74 Q CA -0.618 55.250 55.803 0.108 0.000 0.880 74 Q CB 0.768 29.559 28.738 0.088 0.000 1.286 74 Q HN 0.040 nan 8.270 nan 0.000 0.445 75 F N 2.328 122.306 119.950 0.046 0.000 2.617 75 F HA 0.519 5.079 4.527 0.055 0.000 0.325 75 F C -1.438 174.556 175.800 0.324 0.000 1.179 75 F CA -0.608 57.450 58.000 0.098 0.000 0.965 75 F CB 1.772 40.764 39.000 -0.015 0.000 1.232 75 F HN 0.560 nan 8.300 nan 0.000 0.461 76 S N 5.467 121.206 115.700 0.065 0.000 2.549 76 S HA 0.727 5.230 4.470 0.055 0.000 0.297 76 S C -1.374 173.038 174.600 -0.313 0.000 1.115 76 S CA -0.606 57.596 58.200 0.004 0.000 1.059 76 S CB 1.981 65.164 63.200 -0.028 0.000 1.046 76 S HN 0.588 nan 8.310 nan 0.000 0.506 77 L N 3.274 124.183 121.223 -0.522 0.000 2.316 77 L HA 0.610 4.984 4.340 0.055 0.000 0.280 77 L C -1.648 174.954 176.870 -0.446 0.000 1.006 77 L CA -0.360 54.018 54.840 -0.770 0.000 0.836 77 L CB 0.592 41.687 42.059 -1.608 0.000 1.221 77 L HN 0.503 nan 8.230 nan 0.000 0.418 78 I N 5.830 126.247 120.570 -0.256 0.000 2.359 78 I HA 0.353 4.556 4.170 0.055 0.000 0.294 78 I C -0.730 175.326 176.117 -0.102 0.000 0.987 78 I CA -0.226 60.974 61.300 -0.166 0.000 1.225 78 I CB 1.549 39.476 38.000 -0.122 0.000 1.366 78 I HN 0.359 nan 8.210 nan 0.000 0.466 79 L N 6.786 127.934 121.223 -0.126 0.000 2.356 79 L HA 0.376 4.750 4.340 0.055 0.000 0.264 79 L C 1.349 178.147 176.870 -0.120 0.000 1.029 79 L CA -0.014 54.742 54.840 -0.140 0.000 0.897 79 L CB 0.566 42.524 42.059 -0.169 0.000 1.256 79 L HN 0.498 nan 8.230 nan 0.000 0.444 80 E N 2.440 122.579 120.200 -0.102 0.000 2.058 80 E HA -0.068 4.315 4.350 0.055 0.000 0.194 80 E C 0.269 176.824 176.600 -0.074 0.000 0.997 80 E CA 1.416 57.769 56.400 -0.077 0.000 0.801 80 E CB 0.138 29.801 29.700 -0.061 0.000 0.746 80 E HN 0.410 nan 8.360 nan 0.000 0.450 81 L N 0.952 122.123 121.223 -0.088 0.000 2.433 81 L HA 0.378 4.752 4.340 0.055 0.000 0.256 81 L C -0.354 176.463 176.870 -0.088 0.000 1.063 81 L CA -0.798 53.998 54.840 -0.073 0.000 0.922 81 L CB 1.488 43.513 42.059 -0.058 0.000 1.238 81 L HN -0.126 nan 8.230 nan 0.000 0.466 82 A N 1.987 124.760 122.820 -0.079 0.000 2.565 82 A HA 0.428 4.781 4.320 0.055 0.000 0.237 82 A C 0.580 178.136 177.584 -0.046 0.000 1.053 82 A CA 0.550 52.544 52.037 -0.073 0.000 0.755 82 A CB 0.029 18.999 19.000 -0.050 0.000 0.980 82 A HN 0.653 nan 8.150 nan 0.000 0.506 83 T N -0.040 114.491 114.554 -0.038 0.000 2.903 83 T HA 0.614 4.998 4.350 0.055 0.000 0.299 83 T C -2.436 172.279 174.700 0.025 0.000 1.093 83 T CA -1.588 60.507 62.100 -0.009 0.000 1.002 83 T CB 1.849 70.705 68.868 -0.020 0.000 1.127 83 T HN 0.176 nan 8.240 nan 0.000 0.488 84 P HA -0.196 nan 4.420 nan 0.000 0.217 84 P C 1.900 179.248 177.300 0.080 0.000 1.151 84 P CA 1.899 65.042 63.100 0.072 0.000 0.849 84 P CB -0.064 31.681 31.700 0.075 0.000 0.787 85 S N -0.999 114.740 115.700 0.065 0.000 2.440 85 S HA -0.223 4.280 4.470 0.055 0.000 0.238 85 S C 1.739 176.404 174.600 0.108 0.000 1.010 85 S CA 1.066 59.312 58.200 0.076 0.000 0.972 85 S CB -1.159 62.078 63.200 0.061 0.000 0.774 85 S HN 0.295 nan 8.310 nan 0.000 0.501 86 Q N 0.965 120.834 119.800 0.115 0.000 2.444 86 Q HA 0.173 4.546 4.340 0.055 0.000 0.206 86 Q C -0.148 176.010 176.000 0.263 0.000 0.948 86 Q CA 0.128 56.063 55.803 0.219 0.000 0.946 86 Q CB 0.007 28.825 28.738 0.135 0.000 1.027 86 Q HN 0.400 nan 8.270 nan 0.000 0.513 87 T N 0.672 115.327 114.554 0.169 0.000 2.853 87 T HA 0.241 4.624 4.350 0.055 0.000 0.298 87 T C -0.154 174.618 174.700 0.121 0.000 0.978 87 T CA 0.264 62.461 62.100 0.161 0.000 1.152 87 T CB 0.717 69.665 68.868 0.134 0.000 0.914 87 T HN 0.081 nan 8.240 nan 0.000 0.539 88 S N 1.840 117.605 115.700 0.108 0.000 2.654 88 S HA 0.449 4.952 4.470 0.055 0.000 0.267 88 S C -1.765 172.767 174.600 -0.114 0.000 1.151 88 S CA -0.676 57.478 58.200 -0.077 0.000 0.873 88 S CB 0.668 63.678 63.200 -0.317 0.000 1.181 88 S HN 0.396 nan 8.310 nan 0.000 0.489 89 V N 2.651 122.416 119.914 -0.249 0.000 2.378 89 V HA 0.520 4.673 4.120 0.055 0.000 0.288 89 V C -1.486 174.370 176.094 -0.396 0.000 1.016 89 V CA -0.361 61.792 62.300 -0.245 0.000 0.840 89 V CB 0.787 32.504 31.823 -0.176 0.000 0.994 89 V HN 0.739 nan 8.190 nan 0.000 0.431 90 Y N 4.553 124.737 120.300 -0.193 0.000 2.323 90 Y HA 0.654 5.237 4.550 0.055 0.000 0.331 90 Y C -0.252 175.615 175.900 -0.055 0.000 1.092 90 Y CA -0.556 57.553 58.100 0.014 0.000 1.150 90 Y CB 1.345 39.840 38.460 0.059 0.000 1.200 90 Y HN 0.493 nan 8.280 nan 0.000 0.472 91 F N 1.705 122.004 119.950 0.582 0.000 2.520 91 F HA 0.524 5.084 4.527 0.055 0.000 0.322 91 F C -0.134 175.966 175.800 0.500 0.000 1.103 91 F CA -0.978 57.317 58.000 0.491 0.000 0.926 91 F CB 1.333 40.549 39.000 0.360 0.000 1.154 91 F HN 0.476 nan 8.300 nan 0.000 0.453 92 c N 2.747 121.536 118.600 0.316 0.000 2.470 92 c HA 0.989 5.592 4.570 0.055 0.000 0.341 92 c C -0.629 173.512 174.090 0.085 0.000 1.190 92 c CA -0.157 56.029 56.329 -0.239 0.000 1.904 92 c CB 0.528 42.521 42.510 -0.863 0.000 2.354 92 c HN 1.028 nan 8.230 nan 0.000 0.509 93 A N 2.555 125.366 122.820 -0.015 0.000 2.577 93 A HA 0.693 5.046 4.320 0.055 0.000 0.297 93 A C -0.594 177.052 177.584 0.104 0.000 1.060 93 A CA 0.051 52.034 52.037 -0.089 0.000 0.697 93 A CB 1.029 19.628 19.000 -0.670 0.000 1.281 93 A HN 1.705 nan 8.150 nan 0.000 0.402 94 S N 0.709 116.491 115.700 0.137 0.000 2.608 94 S HA 0.895 5.398 4.470 0.055 0.000 0.291 94 S C 0.085 174.900 174.600 0.358 0.000 1.146 94 S CA -0.048 58.312 58.200 0.267 0.000 1.043 94 S CB 1.737 65.088 63.200 0.252 0.000 1.037 94 S HN 2.210 nan 8.310 nan 0.000 0.520 95 G N 0.273 109.273 108.800 0.334 0.000 2.740 95 G HA2 0.636 4.629 3.960 0.055 0.000 0.296 95 G HA3 0.636 4.629 3.960 0.055 0.000 0.296 95 G C -0.168 174.629 174.900 -0.173 0.000 1.439 95 G CA -0.453 44.699 45.100 0.086 0.000 1.066 95 G HN 1.013 nan 8.290 nan 0.000 0.527 96 G N -0.301 108.179 108.800 -0.534 0.000 2.537 96 G HA2 0.697 4.690 3.960 0.055 0.000 0.297 96 G HA3 0.697 4.690 3.960 0.055 0.000 0.297 96 G C 1.092 175.917 174.900 -0.126 0.000 1.310 96 G CA 0.351 45.217 45.100 -0.391 0.000 1.027 96 G HN 1.924 nan 8.290 nan 0.000 0.505 97 G N -0.743 108.023 108.800 -0.057 0.000 2.660 97 G HA2 -0.065 3.928 3.960 0.055 0.000 0.321 97 G HA3 -0.065 3.928 3.960 0.055 0.000 0.321 97 G C 1.494 176.397 174.900 0.005 0.000 1.246 97 G CA 2.482 47.570 45.100 -0.020 0.000 1.000 97 G HN 1.670 nan 8.290 nan 0.000 0.550 98 R N 0.707 121.208 120.500 0.002 0.000 2.297 98 R HA 0.553 4.926 4.340 0.055 0.000 0.197 98 R C 2.735 179.063 176.300 0.047 0.000 0.943 98 R CA 1.580 57.696 56.100 0.026 0.000 1.038 98 R CB -0.888 29.413 30.300 0.002 0.000 0.957 98 R HN 2.809 nan 8.270 nan 0.000 0.484 99 G N 0.982 109.792 108.800 0.016 0.000 2.289 99 G HA2 -0.224 3.769 3.960 0.055 0.000 0.280 99 G HA3 -0.224 3.769 3.960 0.055 0.000 0.280 99 G C 0.271 175.072 174.900 -0.164 0.000 1.089 99 G CA 0.608 45.720 45.100 0.021 0.000 0.939 99 G HN 1.442 nan 8.290 nan 0.000 0.499 100 S N -1.246 114.343 115.700 -0.185 0.000 2.713 100 S HA 0.676 5.180 4.470 0.055 0.000 0.283 100 S C 1.166 175.592 174.600 -0.289 0.000 1.161 100 S CA -0.266 57.772 58.200 -0.271 0.000 0.999 100 S CB 1.180 64.295 63.200 -0.141 0.000 1.039 100 S HN 0.249 nan 8.310 nan 0.000 0.548 101 Y N 1.119 121.348 120.300 -0.118 0.000 2.114 101 Y HA -0.037 4.547 4.550 0.055 0.000 0.282 101 Y C 2.064 177.881 175.900 -0.138 0.000 1.165 101 Y CA 1.184 59.219 58.100 -0.107 0.000 1.148 101 Y CB -1.328 37.094 38.460 -0.063 0.000 0.972 101 Y HN 0.875 nan 8.280 nan 0.000 0.504 106 Q N 0.070 119.681 119.800 -0.315 0.000 2.205 106 Q HA 0.614 4.987 4.340 0.055 0.000 0.249 106 Q C -0.980 174.700 176.000 -0.533 0.000 0.948 106 Q CA -0.354 55.248 55.803 -0.334 0.000 0.895 106 Q CB 1.483 29.948 28.738 -0.454 0.000 1.249 106 Q HN -0.060 nan 8.270 nan 0.000 0.458 107 F N 0.922 120.776 119.950 -0.160 0.000 2.562 107 F HA 0.408 4.968 4.527 0.055 0.000 0.319 107 F C -0.870 174.845 175.800 -0.141 0.000 1.154 107 F CA -0.642 57.345 58.000 -0.021 0.000 0.931 107 F CB 0.998 40.041 39.000 0.072 0.000 1.198 107 F HN 0.387 nan 8.300 nan 0.000 0.444 108 F N 1.158 121.218 119.950 0.183 0.000 2.378 108 F HA 0.681 5.241 4.527 0.055 0.000 0.325 108 F C 1.083 176.991 175.800 0.181 0.000 1.097 108 F CA -0.655 57.442 58.000 0.162 0.000 1.079 108 F CB 0.816 39.849 39.000 0.055 0.000 1.240 108 F HN 0.508 nan 8.300 nan 0.000 0.519 109 G N 0.705 109.734 108.800 0.382 0.000 2.588 109 G HA2 0.337 4.330 3.960 0.055 0.000 0.281 109 G HA3 0.337 4.330 3.960 0.055 0.000 0.281 109 G C -1.917 173.187 174.900 0.340 0.000 1.236 109 G CA -1.037 44.225 45.100 0.270 0.000 0.969 109 G HN 0.479 nan 8.290 nan 0.000 0.504 110 P HA 0.139 nan 4.420 nan 0.000 0.237 110 P C 0.830 178.253 177.300 0.205 0.000 1.178 110 P CA 1.186 64.413 63.100 0.211 0.000 0.766 110 P CB 0.125 31.892 31.700 0.111 0.000 0.876 111 G N -0.897 107.972 108.800 0.116 0.000 2.690 111 G HA2 -0.061 3.932 3.960 0.055 0.000 0.686 111 G HA3 -0.061 3.932 3.960 0.055 0.000 0.686 111 G C -1.006 173.750 174.900 -0.241 0.000 1.277 111 G CA -0.695 44.163 45.100 -0.403 0.000 0.799 111 G HN 0.171 nan 8.290 nan 0.000 0.613 112 T N 1.939 116.332 114.554 -0.269 0.000 2.937 112 T HA 0.575 4.959 4.350 0.055 0.000 0.297 112 T C 0.234 174.848 174.700 -0.143 0.000 0.991 112 T CA -0.770 61.251 62.100 -0.131 0.000 0.990 112 T CB 1.142 70.022 68.868 0.020 0.000 0.991 112 T HN 0.688 nan 8.240 nan 0.000 0.440 113 R N 2.275 122.630 120.500 -0.242 0.000 2.234 113 R HA 0.558 4.931 4.340 0.055 0.000 0.324 113 R C -0.929 175.282 176.300 -0.148 0.000 1.054 113 R CA -0.848 55.104 56.100 -0.246 0.000 0.912 113 R CB 0.826 30.822 30.300 -0.506 0.000 1.030 113 R HN 0.280 nan 8.270 nan 0.000 0.455 114 L N 2.143 123.405 121.223 0.065 0.000 2.376 114 L HA 0.404 4.777 4.340 0.055 0.000 0.275 114 L C -1.013 175.956 176.870 0.166 0.000 0.987 114 L CA 0.030 54.944 54.840 0.123 0.000 0.828 114 L CB 2.322 44.481 42.059 0.167 0.000 1.249 114 L HN 0.501 nan 8.230 nan 0.000 0.409 115 T N 4.499 119.144 114.554 0.151 0.000 2.812 115 T HA 0.687 5.070 4.350 0.055 0.000 0.282 115 T C -0.576 174.170 174.700 0.076 0.000 0.990 115 T CA -0.414 61.754 62.100 0.113 0.000 0.960 115 T CB 1.589 70.485 68.868 0.046 0.000 0.948 115 T HN 0.340 nan 8.240 nan 0.000 0.438 116 V N 3.162 123.130 119.914 0.089 0.000 2.769 116 V HA 0.407 4.560 4.120 0.055 0.000 0.312 116 V C 1.448 177.595 176.094 0.088 0.000 1.058 116 V CA -0.683 61.659 62.300 0.071 0.000 0.952 116 V CB 1.975 33.835 31.823 0.062 0.000 1.019 116 V HN 1.010 nan 8.190 nan 0.000 0.445 117 E N 1.541 121.778 120.200 0.062 0.000 2.201 117 E HA 0.040 4.423 4.350 0.055 0.000 0.193 117 E C -0.376 176.233 176.600 0.015 0.000 0.957 117 E CA 0.619 57.041 56.400 0.037 0.000 0.858 117 E CB 0.532 30.257 29.700 0.041 0.000 0.816 117 E HN 0.860 nan 8.360 nan 0.000 0.475 118 D N -0.274 120.132 120.400 0.009 0.000 2.609 118 D HA 0.162 4.835 4.640 0.055 0.000 0.239 118 D C 0.188 176.490 176.300 0.003 0.000 1.229 118 D CA -0.762 53.229 54.000 -0.015 0.000 0.808 118 D CB 0.654 41.423 40.800 -0.051 0.000 1.448 118 D HN 0.081 nan 8.370 nan 0.000 0.433 119 L N 0.097 121.329 121.223 0.015 0.000 2.653 119 L HA 0.280 4.653 4.340 0.055 0.000 0.232 119 L C 1.688 178.654 176.870 0.161 0.000 1.169 119 L CA -0.166 54.746 54.840 0.122 0.000 0.951 119 L CB -0.308 41.884 42.059 0.222 0.000 1.181 119 L HN 0.128 nan 8.230 nan 0.000 0.460 120 R N -0.069 120.406 120.500 -0.041 0.000 2.323 120 R HA -0.056 4.317 4.340 0.055 0.000 0.198 120 R C 1.692 178.046 176.300 0.089 0.000 0.988 120 R CA 0.590 56.642 56.100 -0.079 0.000 1.041 120 R CB 0.028 30.200 30.300 -0.214 0.000 0.926 120 R HN 0.417 nan 8.270 nan 0.000 0.476 121 Q N -0.749 119.086 119.800 0.057 0.000 2.376 121 Q HA 0.102 4.475 4.340 0.055 0.000 0.206 121 Q C 0.061 176.250 176.000 0.314 0.000 0.921 121 Q CA 0.126 55.927 55.803 -0.003 0.000 0.911 121 Q CB 0.646 29.082 28.738 -0.503 0.000 1.032 121 Q HN -0.009 nan 8.270 nan 0.000 0.510 122 V N 2.455 122.591 119.914 0.370 0.000 2.506 122 V HA -0.008 4.146 4.120 0.055 0.000 0.296 122 V C 0.017 176.278 176.094 0.279 0.000 1.004 122 V CA 0.654 63.158 62.300 0.340 0.000 1.150 122 V CB -0.084 31.888 31.823 0.249 0.000 0.911 122 V HN 0.214 nan 8.190 nan 0.000 0.476 123 T N 7.934 122.643 114.554 0.260 0.000 2.916 123 T HA 0.438 4.821 4.350 0.055 0.000 0.298 123 T C -2.633 171.886 174.700 -0.302 0.000 1.031 123 T CA -1.016 61.113 62.100 0.048 0.000 0.993 123 T CB 2.411 71.340 68.868 0.102 0.000 1.045 123 T HN 0.450 nan 8.240 nan 0.000 0.454 124 P HA 0.318 nan 4.420 nan 0.000 0.273 124 P C -2.762 174.240 177.300 -0.498 0.000 1.250 124 P CA -1.334 61.131 63.100 -1.059 0.000 0.793 124 P CB -0.143 31.213 31.700 -0.573 0.000 1.011 125 P HA 0.325 nan 4.420 nan 0.000 0.283 125 P C -1.011 176.257 177.300 -0.053 0.000 1.271 125 P CA -0.648 62.412 63.100 -0.067 0.000 0.841 125 P CB 1.207 32.828 31.700 -0.132 0.000 1.122 126 K N 1.066 121.489 120.400 0.038 0.000 2.265 126 K HA 0.453 4.806 4.320 0.055 0.000 0.267 126 K C -1.287 175.326 176.600 0.022 0.000 0.994 126 K CA -0.673 55.625 56.287 0.018 0.000 0.860 126 K CB 0.772 33.301 32.500 0.049 0.000 1.099 126 K HN 0.177 nan 8.250 nan 0.000 0.448 127 V N 2.947 122.842 119.914 -0.031 0.000 2.513 127 V HA 0.479 4.632 4.120 0.055 0.000 0.299 127 V C -0.712 175.329 176.094 -0.089 0.000 1.035 127 V CA -0.689 61.577 62.300 -0.056 0.000 0.889 127 V CB 1.798 33.556 31.823 -0.108 0.000 0.988 127 V HN 0.885 nan 8.190 nan 0.000 0.440 128 S N 4.379 120.003 115.700 -0.127 0.000 2.546 128 S HA 0.681 5.184 4.470 0.055 0.000 0.274 128 S C -1.019 173.259 174.600 -0.536 0.000 1.121 128 S CA -0.552 57.458 58.200 -0.317 0.000 0.887 128 S CB 1.999 65.012 63.200 -0.311 0.000 1.094 128 S HN 0.633 nan 8.310 nan 0.000 0.474 129 L N 2.451 123.298 121.223 -0.628 0.000 2.334 129 L HA 0.729 5.102 4.340 0.055 0.000 0.273 129 L C -1.918 174.505 176.870 -0.744 0.000 1.013 129 L CA -0.841 53.720 54.840 -0.465 0.000 0.816 129 L CB 1.153 43.129 42.059 -0.138 0.000 1.278 129 L HN 0.708 nan 8.230 nan 0.000 0.431 130 F N 1.119 121.117 119.950 0.080 0.000 2.547 130 F HA 0.393 4.948 4.527 0.046 0.000 0.316 130 F C 0.030 175.799 175.800 -0.052 0.000 1.121 130 F CA -0.776 57.241 58.000 0.030 0.000 0.911 130 F CB 1.784 40.794 39.000 0.018 0.000 1.179 130 F HN 0.402 nan 8.300 nan 0.000 0.443 131 E N 3.819 124.084 120.200 0.110 0.000 2.373 131 E HA 0.221 4.604 4.350 0.055 0.000 0.263 131 E C -2.260 174.236 176.600 -0.173 0.000 1.073 131 E CA -1.828 54.506 56.400 -0.110 0.000 0.894 131 E CB 0.175 29.940 29.700 0.109 0.000 1.008 131 E HN 0.252 nan 8.360 nan 0.000 0.420 132 P HA -0.041 nan 4.420 nan 0.000 0.267 132 P C -0.542 176.675 177.300 -0.138 0.000 1.200 132 P CA 0.027 62.934 63.100 -0.321 0.000 0.772 132 P CB 0.408 31.794 31.700 -0.524 0.000 0.855 133 S N 1.682 117.326 115.700 -0.095 0.000 2.525 133 S HA 0.301 4.804 4.470 0.055 0.000 0.285 133 S C 1.688 176.280 174.600 -0.014 0.000 1.283 133 S CA 0.311 58.486 58.200 -0.041 0.000 1.072 133 S CB -0.214 nan 63.200 nan 0.000 0.867 133 S HN 0.576 nan 8.310 nan 0.000 0.492 134 K N 2.267 122.679 120.400 0.021 0.000 2.163 134 K HA -0.109 4.244 4.320 0.055 0.000 0.210 134 K C 2.434 179.056 176.600 0.037 0.000 1.048 134 K CA 2.824 59.140 56.287 0.048 0.000 0.928 134 K CB -1.694 nan 32.500 nan 0.000 0.716 134 K HN 1.424 nan 8.250 nan 0.000 0.459 135 A N 0.484 123.313 122.820 0.015 0.000 1.834 135 A HA 0.015 4.368 4.320 0.055 0.000 0.216 135 A C 2.547 180.134 177.584 0.005 0.000 1.203 135 A CA 2.971 55.014 52.037 0.009 0.000 0.621 135 A CB -1.290 nan 19.000 nan 0.000 0.841 135 A HN 0.955 nan 8.150 nan 0.000 0.446 136 E N -0.135 120.056 120.200 -0.016 0.000 2.331 136 E HA -0.027 4.356 4.350 0.055 0.000 0.199 136 E C 1.338 177.925 176.600 -0.022 0.000 1.008 136 E CA 1.203 57.585 56.400 -0.030 0.000 0.843 136 E CB -1.124 nan 29.700 nan 0.000 0.761 136 E HN 1.182 nan 8.360 nan 0.000 0.507 137 I N -4.646 115.929 120.570 0.008 0.000 3.595 137 I HA 0.723 4.926 4.170 0.055 0.000 0.336 137 I C 0.792 176.979 176.117 0.115 0.000 1.402 137 I CA 0.251 61.586 61.300 0.058 0.000 1.223 137 I CB 0.344 38.417 38.000 0.121 0.000 1.455 137 I HN 0.168 nan 8.210 nan 0.000 0.456 138 A N 2.574 125.436 122.820 0.070 0.000 2.064 138 A HA 0.306 4.659 4.320 0.055 0.000 0.124 138 A C 1.244 178.856 177.584 0.046 0.000 1.521 138 A CA 0.382 52.465 52.037 0.077 0.000 2.622 138 A CB -0.626 18.415 19.000 0.068 0.000 2.716 138 A HN 0.327 nan 8.150 nan 0.000 1.217 139 N N 0.322 119.040 118.700 0.031 0.000 2.484 139 N HA 0.462 5.235 4.740 0.055 0.000 0.245 139 N C 0.612 176.126 175.510 0.008 0.000 1.184 139 N CA 1.412 54.474 53.050 0.019 0.000 0.884 139 N CB -0.373 nan 38.487 nan 0.000 1.182 139 N HN 1.020 nan 8.380 nan 0.000 0.493 140 K N -1.811 118.591 120.400 0.004 0.000 2.403 140 K HA 0.589 4.942 4.320 0.055 0.000 0.199 140 K C 1.799 178.391 176.600 -0.013 0.000 1.199 140 K CA 1.974 58.254 56.287 -0.012 0.000 0.924 140 K CB -0.760 nan 32.500 nan 0.000 1.137 140 K HN 1.549 nan 8.250 nan 0.000 0.510 141 Q N -0.619 119.178 119.800 -0.005 0.000 2.217 141 Q HA -0.239 4.134 4.340 0.055 0.000 0.170 141 Q C 0.503 176.498 176.000 -0.009 0.000 0.597 141 Q CA 2.274 58.077 55.803 0.000 0.000 1.426 141 Q CB -2.493 nan 28.738 nan 0.000 1.504 141 Q HN 0.735 nan 8.270 nan 0.000 0.860 142 K N -0.425 119.957 120.400 -0.030 0.000 2.426 142 K HA 0.808 5.161 4.320 0.055 0.000 0.254 142 K C -0.504 176.042 176.600 -0.091 0.000 0.936 142 K CA -0.041 56.218 56.287 -0.046 0.000 0.801 142 K CB 2.142 34.611 32.500 -0.052 0.000 1.139 142 K HN 0.776 nan 8.250 nan 0.000 0.424 143 A N 1.833 124.587 122.820 -0.110 0.000 2.290 143 A HA 0.449 4.802 4.320 0.055 0.000 0.310 143 A C -0.439 176.963 177.584 -0.303 0.000 1.202 143 A CA -0.383 51.501 52.037 -0.255 0.000 0.837 143 A CB 1.184 19.991 19.000 -0.322 0.000 1.139 143 A HN 0.526 nan 8.150 nan 0.000 0.509 144 T N 3.852 118.198 114.554 -0.346 0.000 2.815 144 T HA 0.548 4.931 4.350 0.055 0.000 0.289 144 T C -0.492 173.991 174.700 -0.361 0.000 1.000 144 T CA -0.394 61.517 62.100 -0.315 0.000 0.958 144 T CB -0.241 68.502 68.868 -0.208 0.000 0.944 144 T HN 0.493 nan 8.240 nan 0.000 0.442 145 L N 4.616 125.596 121.223 -0.405 0.000 2.375 145 L HA 0.708 5.081 4.340 0.055 0.000 0.271 145 L C -0.346 176.504 176.870 -0.034 0.000 1.107 145 L CA -1.055 53.623 54.840 -0.270 0.000 0.806 145 L CB 1.621 43.522 42.059 -0.264 0.000 1.146 145 L HN 0.320 nan 8.230 nan 0.000 0.447 146 V N 1.366 121.418 119.914 0.229 0.000 2.540 146 V HA 0.306 4.459 4.120 0.055 0.000 0.302 146 V C -0.581 175.849 176.094 0.560 0.000 1.035 146 V CA -0.611 61.925 62.300 0.394 0.000 0.873 146 V CB 2.068 34.082 31.823 0.319 0.000 0.992 146 V HN 0.892 nan 8.190 nan 0.000 0.428 147 c N 6.958 125.886 118.600 0.547 0.000 2.345 147 c HA 0.838 5.442 4.570 0.055 0.000 0.323 147 c C -0.744 173.491 174.090 0.242 0.000 1.276 147 c CA -0.528 55.945 56.329 0.240 0.000 1.543 147 c CB 0.398 42.821 42.510 -0.145 0.000 2.211 147 c HN 0.844 nan 8.230 nan 0.000 0.493 148 L N 6.509 127.872 121.223 0.233 0.000 2.376 148 L HA 0.847 5.220 4.340 0.055 0.000 0.275 148 L C -0.236 176.731 176.870 0.162 0.000 0.987 148 L CA -0.095 54.898 54.840 0.254 0.000 0.828 148 L CB 1.436 43.736 42.059 0.402 0.000 1.249 148 L HN 0.841 nan 8.230 nan 0.000 0.409 149 A N 6.291 129.208 122.820 0.161 0.000 2.318 149 A HA 0.953 5.306 4.320 0.055 0.000 0.324 149 A C -0.519 177.281 177.584 0.360 0.000 1.170 149 A CA -0.609 51.518 52.037 0.151 0.000 0.810 149 A CB 0.829 19.828 19.000 -0.003 0.000 1.198 149 A HN 0.896 nan 8.150 nan 0.000 0.484 150 R N 0.867 121.587 120.500 0.366 0.000 2.766 150 R HA 0.665 5.038 4.340 0.055 0.000 0.270 150 R C 0.456 176.938 176.300 0.303 0.000 1.035 150 R CA -0.055 56.270 56.100 0.374 0.000 0.911 150 R CB 0.439 30.858 30.300 0.199 0.000 1.243 150 R HN 2.103 nan 8.270 nan 0.000 0.460 151 G N 0.374 109.255 108.800 0.135 0.000 2.155 151 G HA2 -0.285 3.708 3.960 0.055 0.000 0.257 151 G HA3 -0.285 3.708 3.960 0.055 0.000 0.257 151 G C -0.235 174.751 174.900 0.143 0.000 0.983 151 G CA 0.879 46.032 45.100 0.089 0.000 0.676 151 G HN 0.672 nan 8.290 nan 0.000 0.528 152 F N -1.351 118.671 119.950 0.120 0.000 2.403 152 F HA 0.891 5.451 4.527 0.054 0.000 0.326 152 F C -0.369 175.688 175.800 0.427 0.000 1.081 152 F CA -2.418 55.651 58.000 0.115 0.000 1.041 152 F CB 1.254 40.274 39.000 0.033 0.000 1.234 152 F HN 0.227 nan 8.300 nan 0.000 0.503 153 F N 3.241 123.429 119.950 0.396 0.000 2.652 153 F HA 0.472 5.032 4.527 0.055 0.000 0.320 153 F C -2.879 173.141 175.800 0.367 0.000 1.115 153 F CA -2.074 56.156 58.000 0.383 0.000 1.053 153 F CB 1.640 40.788 39.000 0.247 0.000 1.297 153 F HN 0.407 nan 8.300 nan 0.000 0.471 154 P HA 0.140 nan 4.420 nan 0.000 0.302 154 P C -0.689 176.482 177.300 -0.214 0.000 1.301 154 P CA 0.053 62.645 63.100 -0.845 0.000 0.745 154 P CB 0.592 31.643 31.700 -1.082 0.000 1.331 155 D N -1.881 118.225 120.400 -0.490 0.000 3.085 155 D HA 0.002 4.675 4.640 0.055 0.000 0.243 155 D C -0.177 176.232 176.300 0.181 0.000 1.232 155 D CA -0.049 53.812 54.000 -0.231 0.000 0.913 155 D CB -1.725 38.500 40.800 -0.958 0.000 1.108 155 D HN 0.439 nan 8.370 nan 0.000 0.468 156 H N 0.056 119.116 119.070 -0.017 0.000 2.508 156 H HA 0.360 4.949 4.556 0.055 0.000 0.224 156 H C -0.028 175.260 175.328 -0.065 0.000 1.723 156 H CA -0.936 55.056 56.048 -0.093 0.000 1.251 156 H CB 0.436 30.065 29.762 -0.221 0.000 1.627 156 H HN 0.149 nan 8.280 nan 0.000 0.543 157 V N -1.132 118.828 119.914 0.078 0.000 3.102 157 V HA 0.583 4.736 4.120 0.055 0.000 0.312 157 V C -0.446 175.646 176.094 -0.004 0.000 1.135 157 V CA -1.167 61.103 62.300 -0.049 0.000 1.022 157 V CB 2.871 34.498 31.823 -0.327 0.000 1.056 157 V HN 0.334 nan 8.190 nan 0.000 0.436 158 E N 1.538 121.718 120.200 -0.033 0.000 2.272 158 E HA 0.697 5.080 4.350 0.055 0.000 0.269 158 E C -1.434 175.147 176.600 -0.031 0.000 0.877 158 E CA -0.480 55.927 56.400 0.010 0.000 0.755 158 E CB 2.830 32.565 29.700 0.058 0.000 1.192 158 E HN 0.826 nan 8.360 nan 0.000 0.422 159 L N 2.460 123.681 121.223 -0.004 0.000 2.356 159 L HA 0.674 5.047 4.340 0.055 0.000 0.277 159 L C -1.236 175.629 176.870 -0.008 0.000 0.996 159 L CA -0.294 54.514 54.840 -0.053 0.000 0.822 159 L CB 1.180 43.211 42.059 -0.047 0.000 1.256 159 L HN 0.729 nan 8.230 nan 0.000 0.413 160 S N 2.147 117.825 115.700 -0.036 0.000 2.548 160 S HA 0.643 5.146 4.470 0.055 0.000 0.286 160 S C -1.550 173.076 174.600 0.045 0.000 1.098 160 S CA -0.731 57.525 58.200 0.094 0.000 0.930 160 S CB 1.261 64.634 63.200 0.288 0.000 1.070 160 S HN 0.575 nan 8.310 nan 0.000 0.480 161 W N 0.877 122.256 121.300 0.131 0.000 2.520 161 W HA 0.692 5.381 4.660 0.049 0.000 0.323 161 W C -1.394 175.182 176.519 0.095 0.000 1.062 161 W CA -0.120 57.321 57.345 0.161 0.000 1.215 161 W CB 1.334 30.829 29.460 0.058 0.000 1.340 161 W HN 0.667 nan 8.180 nan 0.000 0.516 162 W N 3.505 124.899 121.300 0.157 0.000 2.715 162 W HA 0.548 5.239 4.660 0.053 0.000 0.331 162 W C -0.957 175.570 176.519 0.013 0.000 1.031 162 W CA -1.367 55.993 57.345 0.024 0.000 1.237 162 W CB 1.029 30.438 29.460 -0.086 0.000 1.378 162 W HN 0.158 nan 8.180 nan 0.000 0.454 163 V N 1.002 121.006 119.914 0.150 0.000 2.448 163 V HA 0.511 4.664 4.120 0.055 0.000 0.295 163 V C 0.343 176.447 176.094 0.017 0.000 1.025 163 V CA -1.176 61.147 62.300 0.038 0.000 0.859 163 V CB 1.645 33.529 31.823 0.101 0.000 0.988 163 V HN 0.766 nan 8.190 nan 0.000 0.431 164 N N 3.111 121.782 118.700 -0.049 0.000 2.693 164 N HA -0.246 4.527 4.740 0.055 0.000 0.249 164 N C 1.259 176.810 175.510 0.069 0.000 1.119 164 N CA 1.830 54.899 53.050 0.032 0.000 0.717 164 N CB -1.229 37.308 38.487 0.082 0.000 1.071 164 N HN 1.994 nan 8.380 nan 0.000 0.555 165 G N -2.501 106.345 108.800 0.076 0.000 2.299 165 G HA2 -0.262 3.731 3.960 0.055 0.000 0.237 165 G HA3 -0.262 3.731 3.960 0.055 0.000 0.237 165 G C 0.189 175.281 174.900 0.320 0.000 1.027 165 G CA 1.331 46.545 45.100 0.189 0.000 0.619 165 G HN 0.974 nan 8.290 nan 0.000 0.513 166 K N 0.981 121.458 120.400 0.129 0.000 2.143 166 K HA 0.795 5.148 4.320 0.055 0.000 0.272 166 K C 0.223 176.633 176.600 -0.317 0.000 1.001 166 K CA 0.331 56.588 56.287 -0.050 0.000 0.915 166 K CB 0.890 33.364 32.500 -0.044 0.000 1.047 166 K HN 0.674 nan 8.250 nan 0.000 0.458 167 E N 0.390 120.113 120.200 -0.795 0.000 2.392 167 E HA 0.425 4.808 4.350 0.055 0.000 0.259 167 E C -1.051 175.186 176.600 -0.606 0.000 1.108 167 E CA -0.359 55.359 56.400 -1.137 0.000 0.916 167 E CB 1.054 29.960 29.700 -1.323 0.000 0.989 167 E HN 0.305 nan 8.360 nan 0.000 0.432 168 V N 2.913 122.469 119.914 -0.597 0.000 2.760 168 V HA 0.191 4.344 4.120 0.055 0.000 0.309 168 V C -0.937 174.861 176.094 -0.493 0.000 1.077 168 V CA -0.499 61.575 62.300 -0.378 0.000 0.910 168 V CB 1.808 33.547 31.823 -0.139 0.000 1.008 168 V HN 0.800 nan 8.190 nan 0.000 0.424 169 H N 0.874 119.908 119.070 -0.060 0.000 3.241 169 H HA 0.292 4.882 4.556 0.057 0.000 0.260 169 H C 0.996 176.298 175.328 -0.044 0.000 1.084 169 H CA 0.302 56.331 56.048 -0.031 0.000 1.203 169 H CB 0.746 30.487 29.762 -0.035 0.000 1.524 169 H HN 0.475 nan 8.280 nan 0.000 0.521 170 S N 0.416 116.140 115.700 0.040 0.000 2.474 170 S HA 0.411 4.914 4.470 0.055 0.000 0.276 170 S C 1.357 175.916 174.600 -0.068 0.000 1.227 170 S CA 0.571 58.763 58.200 -0.013 0.000 1.050 170 S CB 0.018 63.202 63.200 -0.026 0.000 0.939 170 S HN 0.802 nan 8.310 nan 0.000 0.490 171 G N 3.380 112.135 108.800 -0.074 0.000 2.258 171 G HA2 -0.241 3.752 3.960 0.055 0.000 0.233 171 G HA3 -0.241 3.752 3.960 0.055 0.000 0.233 171 G C 0.139 174.941 174.900 -0.165 0.000 1.006 171 G CA -0.034 44.995 45.100 -0.119 0.000 0.620 171 G HN 0.947 nan 8.290 nan 0.000 0.511 172 V N 1.213 121.036 119.914 -0.152 0.000 2.740 172 V HA 0.520 4.674 4.120 0.055 0.000 0.303 172 V C 0.928 176.988 176.094 -0.057 0.000 1.054 172 V CA 1.165 63.362 62.300 -0.171 0.000 1.106 172 V CB 1.625 33.431 31.823 -0.028 0.000 0.957 172 V HN 0.903 nan 8.190 nan 0.000 0.486 173 S N 3.043 118.725 115.700 -0.029 0.000 2.293 173 S HA 0.309 4.812 4.470 0.055 0.000 0.154 173 S C -0.115 174.545 174.600 0.100 0.000 1.602 173 S CA -0.555 57.660 58.200 0.026 0.000 1.260 173 S CB 0.265 63.458 63.200 -0.012 0.000 1.270 173 S HN 0.839 nan 8.310 nan 0.000 0.416 174 T N 3.091 117.732 114.554 0.145 0.000 2.899 174 T HA 0.278 4.661 4.350 0.055 0.000 0.295 174 T C -0.255 174.522 174.700 0.130 0.000 1.033 174 T CA -0.208 61.998 62.100 0.178 0.000 1.084 174 T CB 0.430 69.411 68.868 0.188 0.000 0.979 174 T HN 0.494 nan 8.240 nan 0.000 0.532 175 D N 3.013 123.495 120.400 0.136 0.000 2.382 175 D HA 0.146 4.819 4.640 0.055 0.000 0.245 175 D C -0.783 175.581 176.300 0.108 0.000 1.120 175 D CA -1.500 52.570 54.000 0.116 0.000 0.890 175 D CB 0.678 41.557 40.800 0.132 0.000 1.201 175 D HN 0.254 nan 8.370 nan 0.000 0.433 176 P HA -0.189 nan 4.420 nan 0.000 0.215 176 P C -0.264 177.090 177.300 0.090 0.000 1.157 176 P CA 1.387 64.534 63.100 0.077 0.000 0.874 176 P CB 0.478 32.214 31.700 0.060 0.000 0.790 177 Q N -2.191 117.673 119.800 0.107 0.000 2.435 177 Q HA 0.618 4.991 4.340 0.055 0.000 0.282 177 Q C -1.230 174.872 176.000 0.169 0.000 1.020 177 Q CA -0.746 55.133 55.803 0.126 0.000 0.820 177 Q CB 1.968 30.772 28.738 0.109 0.000 1.436 177 Q HN 0.055 nan 8.270 nan 0.000 0.395 178 A N 0.807 123.754 122.820 0.212 0.000 2.537 178 A HA 0.382 4.735 4.320 0.055 0.000 0.260 178 A C -0.308 177.473 177.584 0.328 0.000 1.082 178 A CA 0.527 52.751 52.037 0.311 0.000 0.765 178 A CB -1.053 18.173 19.000 0.377 0.000 1.019 178 A HN 0.727 nan 8.150 nan 0.000 0.507 179 Y N 0.927 121.380 120.300 0.255 0.000 2.393 179 Y HA 0.558 5.141 4.550 0.055 0.000 0.338 179 Y C 0.731 176.706 175.900 0.126 0.000 1.029 179 Y CA -0.672 57.534 58.100 0.176 0.000 1.239 179 Y CB -0.740 37.786 38.460 0.110 0.000 1.170 179 Y HN 1.298 nan 8.280 nan 0.000 0.515 180 K N 1.527 121.946 120.400 0.032 0.000 2.401 180 K HA 0.532 4.886 4.320 0.055 0.000 0.278 180 K C 0.514 177.003 176.600 -0.185 0.000 1.018 180 K CA 0.278 56.399 56.287 -0.278 0.000 0.981 180 K CB 0.017 32.292 32.500 -0.376 0.000 0.933 180 K HN 1.663 nan 8.250 nan 0.000 0.477 181 E N -0.099 119.965 120.200 -0.228 0.000 2.539 181 E HA 0.387 4.770 4.350 0.055 0.000 0.215 181 E C 0.639 177.141 176.600 -0.164 0.000 0.965 181 E CA 0.633 56.947 56.400 -0.144 0.000 1.019 181 E CB 0.368 30.011 29.700 -0.095 0.000 1.059 181 E HN 1.092 nan 8.360 nan 0.000 0.496 190 Y N 1.678 121.728 120.300 -0.416 0.000 2.545 190 Y HA 0.793 5.375 4.550 0.054 0.000 0.324 190 Y C 0.692 176.195 175.900 -0.662 0.000 1.220 190 Y CA -0.464 57.269 58.100 -0.612 0.000 1.290 190 Y CB 1.558 39.466 38.460 -0.920 0.000 1.355 190 Y HN 0.789 nan 8.280 nan 0.000 0.516 191 C N 2.688 121.945 119.300 -0.071 0.000 2.811 191 C HA 0.755 5.248 4.460 0.055 0.000 0.352 191 C C -1.919 173.288 174.990 0.362 0.000 1.098 191 C CA -0.686 58.450 59.018 0.196 0.000 1.295 191 C CB -0.053 27.747 27.740 0.100 0.000 1.758 191 C HN 0.773 nan 8.230 nan 0.000 0.488 192 L N 5.284 126.781 121.223 0.456 0.000 2.393 192 L HA 0.952 5.326 4.340 0.055 0.000 0.260 192 L C -0.218 176.797 176.870 0.242 0.000 1.002 192 L CA 0.379 55.418 54.840 0.332 0.000 0.818 192 L CB 2.580 44.845 42.059 0.342 0.000 1.369 192 L HN 0.970 nan 8.230 nan 0.000 0.412 193 S N 1.292 117.113 115.700 0.201 0.000 2.651 193 S HA 0.942 5.446 4.470 0.055 0.000 0.279 193 S C -0.905 173.825 174.600 0.218 0.000 1.148 193 S CA -0.660 57.660 58.200 0.200 0.000 0.837 193 S CB 1.665 64.971 63.200 0.177 0.000 1.138 193 S HN 0.846 nan 8.310 nan 0.000 0.478 194 S N -0.353 115.521 115.700 0.291 0.000 2.543 194 S HA 0.665 5.168 4.470 0.055 0.000 0.274 194 S C -1.798 173.069 174.600 0.445 0.000 1.149 194 S CA -0.799 57.631 58.200 0.384 0.000 0.866 194 S CB 1.275 64.809 63.200 0.556 0.000 1.111 194 S HN 0.804 nan 8.310 nan 0.000 0.457 195 R N 1.258 121.868 120.500 0.183 0.000 2.778 195 R HA 0.779 5.152 4.340 0.055 0.000 0.277 195 R C -1.435 174.551 176.300 -0.523 0.000 0.977 195 R CA -0.801 55.249 56.100 -0.082 0.000 0.950 195 R CB 1.674 31.929 30.300 -0.074 0.000 1.165 195 R HN 0.443 nan 8.270 nan 0.000 0.474 196 L N 1.515 122.242 121.223 -0.826 0.000 2.406 196 L HA 0.489 4.863 4.340 0.055 0.000 0.270 196 L C -1.047 175.525 176.870 -0.497 0.000 0.982 196 L CA -0.367 53.914 54.840 -0.931 0.000 0.843 196 L CB 1.456 42.548 42.059 -1.611 0.000 1.225 196 L HN 0.568 nan 8.230 nan 0.000 0.412 197 R N 4.602 124.911 120.500 -0.317 0.000 2.346 197 R HA 0.853 5.226 4.340 0.055 0.000 0.311 197 R C -1.195 175.028 176.300 -0.128 0.000 0.983 197 R CA -0.427 55.549 56.100 -0.207 0.000 0.880 197 R CB 1.393 31.599 30.300 -0.157 0.000 1.100 197 R HN 0.649 nan 8.270 nan 0.000 0.453 198 V N 0.144 120.020 119.914 -0.064 0.000 3.167 198 V HA 0.590 4.743 4.120 0.055 0.000 0.310 198 V C -0.372 175.765 176.094 0.073 0.000 1.207 198 V CA -1.042 61.281 62.300 0.039 0.000 1.059 198 V CB 1.728 33.729 31.823 0.297 0.000 1.079 198 V HN 0.874 nan 8.190 nan 0.000 0.446 199 S N 0.941 116.716 115.700 0.125 0.000 2.565 199 S HA 0.595 5.098 4.470 0.055 0.000 0.276 199 S C 1.347 176.051 174.600 0.174 0.000 1.326 199 S CA 0.085 58.356 58.200 0.118 0.000 1.045 199 S CB 1.149 64.419 63.200 0.117 0.000 0.918 199 S HN 2.035 nan 8.310 nan 0.000 0.505 200 A N 3.552 126.407 122.820 0.059 0.000 1.927 200 A HA -0.115 4.239 4.320 0.055 0.000 0.220 200 A C 2.265 179.825 177.584 -0.039 0.000 1.185 200 A CA 2.411 54.414 52.037 -0.057 0.000 0.639 200 A CB -1.994 16.926 19.000 -0.134 0.000 0.820 200 A HN 0.917 nan 8.150 nan 0.000 0.451 201 T N -1.258 113.345 114.554 0.081 0.000 2.737 201 T HA -0.170 4.213 4.350 0.055 0.000 0.269 201 T C 1.585 176.412 174.700 0.213 0.000 1.040 201 T CA 1.657 63.844 62.100 0.144 0.000 1.142 201 T CB -0.374 68.580 68.868 0.144 0.000 0.861 201 T HN 0.519 nan 8.240 nan 0.000 0.456 202 F N 0.361 120.394 119.950 0.138 0.000 2.128 202 F HA 0.038 4.600 4.527 0.059 0.000 0.295 202 F C 2.265 178.256 175.800 0.318 0.000 1.100 202 F CA 0.937 59.060 58.000 0.205 0.000 1.260 202 F CB -0.173 38.957 39.000 0.217 0.000 1.009 202 F HN 0.272 nan 8.300 nan 0.000 0.476 203 W N 0.914 122.363 121.300 0.248 0.000 2.392 203 W HA -0.200 4.473 4.660 0.022 0.000 0.279 203 W C 1.300 177.944 176.519 0.208 0.000 1.225 203 W CA 1.839 59.293 57.345 0.182 0.000 1.233 203 W CB -0.757 28.696 29.460 -0.012 0.000 1.122 203 W HN 0.232 nan 8.180 nan 0.000 0.561 204 H N -0.224 118.788 119.070 -0.096 0.000 2.551 204 H HA -0.012 4.581 4.556 0.062 0.000 0.266 204 H C 0.596 175.806 175.328 -0.195 0.000 0.977 204 H CA -0.159 55.769 56.048 -0.201 0.000 1.163 204 H CB -0.007 29.751 29.762 -0.007 0.000 1.381 204 H HN -0.143 nan 8.280 nan 0.000 0.581 205 N N 1.898 120.555 118.700 -0.071 0.000 2.405 205 N HA -0.017 4.756 4.740 0.055 0.000 0.260 205 N C -2.056 173.367 175.510 -0.145 0.000 1.152 205 N CA -1.604 51.377 53.050 -0.114 0.000 0.948 205 N CB 1.238 39.625 38.487 -0.167 0.000 1.111 205 N HN 0.058 nan 8.380 nan 0.000 0.485 206 P HA -0.141 nan 4.420 nan 0.000 0.220 206 P C 1.174 178.421 177.300 -0.089 0.000 1.144 206 P CA 1.417 64.443 63.100 -0.123 0.000 0.800 206 P CB 0.294 31.902 31.700 -0.154 0.000 0.772 207 R N -0.637 119.816 120.500 -0.080 0.000 2.153 207 R HA 0.002 4.375 4.340 0.055 0.000 0.218 207 R C 1.141 177.497 176.300 0.093 0.000 1.072 207 R CA 0.890 56.976 56.100 -0.024 0.000 0.990 207 R CB -1.608 28.667 30.300 -0.041 0.000 0.889 207 R HN 0.285 nan 8.270 nan 0.000 0.452 208 N N 0.910 119.566 118.700 -0.074 0.000 2.518 208 N HA 0.069 4.842 4.740 0.055 0.000 0.266 208 N C -1.155 174.287 175.510 -0.113 0.000 1.196 208 N CA 0.094 52.995 53.050 -0.249 0.000 0.947 208 N CB 0.674 38.668 38.487 -0.821 0.000 1.098 208 N HN 0.701 nan 8.380 nan 0.000 0.450 209 H N 1.425 120.219 119.070 -0.459 0.000 2.589 209 H HA 0.337 4.926 4.556 0.056 0.000 0.335 209 H C -1.037 173.915 175.328 -0.625 0.000 1.019 209 H CA -0.726 54.942 56.048 -0.634 0.000 1.213 209 H CB 0.558 29.889 29.762 -0.719 0.000 1.472 209 H HN 0.298 nan 8.280 nan 0.000 0.508 210 F N 4.064 124.128 119.950 0.190 0.000 2.436 210 F HA 0.439 4.999 4.527 0.055 0.000 0.340 210 F C 0.229 176.064 175.800 0.059 0.000 1.113 210 F CA -0.726 57.401 58.000 0.211 0.000 1.022 210 F CB 1.499 40.743 39.000 0.406 0.000 1.128 210 F HN 0.384 nan 8.300 nan 0.000 0.466 211 R N 2.635 123.247 120.500 0.186 0.000 2.533 211 R HA 0.553 4.926 4.340 0.055 0.000 0.288 211 R C -1.946 174.333 176.300 -0.034 0.000 1.039 211 R CA -0.496 55.592 56.100 -0.020 0.000 0.909 211 R CB 1.604 31.746 30.300 -0.263 0.000 1.195 211 R HN 0.863 nan 8.270 nan 0.000 0.438 212 c N 4.776 123.226 118.600 -0.249 0.000 2.239 212 c HA 0.378 4.981 4.570 0.055 0.000 0.325 212 c C -0.138 173.724 174.090 -0.381 0.000 1.231 212 c CA -0.285 55.700 56.329 -0.573 0.000 1.652 212 c CB 0.695 42.739 42.510 -0.776 0.000 2.284 212 c HN 0.906 nan 8.230 nan 0.000 0.499 213 Q N 4.147 123.759 119.800 -0.313 0.000 2.278 213 Q HA 0.685 5.058 4.340 0.055 0.000 0.257 213 Q C -1.233 174.639 176.000 -0.213 0.000 0.928 213 Q CA -0.297 55.342 55.803 -0.273 0.000 0.932 213 Q CB 1.391 29.924 28.738 -0.341 0.000 1.221 213 Q HN 0.727 nan 8.270 nan 0.000 0.434 214 V N 4.184 123.977 119.914 -0.201 0.000 2.588 214 V HA 0.350 4.503 4.120 0.055 0.000 0.304 214 V C -0.872 175.128 176.094 -0.157 0.000 1.042 214 V CA -0.703 61.493 62.300 -0.173 0.000 0.877 214 V CB 1.895 33.607 31.823 -0.186 0.000 0.996 214 V HN 0.790 nan 8.190 nan 0.000 0.425 215 Q N 3.658 123.367 119.800 -0.152 0.000 2.333 215 Q HA 0.628 5.001 4.340 0.055 0.000 0.267 215 Q C -1.915 173.952 176.000 -0.221 0.000 1.012 215 Q CA -0.608 55.076 55.803 -0.198 0.000 0.824 215 Q CB 2.124 30.725 28.738 -0.229 0.000 1.290 215 Q HN 0.687 nan 8.270 nan 0.000 0.449 216 F N 4.360 124.086 119.950 -0.373 0.000 2.477 216 F HA 0.401 4.962 4.527 0.056 0.000 0.335 216 F C -1.111 174.494 175.800 -0.326 0.000 1.130 216 F CA -0.671 57.143 58.000 -0.310 0.000 0.948 216 F CB 1.062 39.928 39.000 -0.224 0.000 1.154 216 F HN 0.588 nan 8.300 nan 0.000 0.439 217 H N 5.163 123.817 119.070 -0.694 0.000 2.723 217 H HA 0.408 4.998 4.556 0.056 0.000 0.294 217 H C 0.376 175.216 175.328 -0.813 0.000 1.079 217 H CA 0.083 55.825 56.048 -0.512 0.000 1.411 217 H CB 1.006 30.605 29.762 -0.273 0.000 1.439 217 H HN 0.908 nan 8.280 nan 0.000 0.474 218 G N 2.027 110.624 108.800 -0.337 0.000 2.887 218 G HA2 0.369 4.362 3.960 0.055 0.000 0.277 218 G HA3 0.369 4.362 3.960 0.055 0.000 0.277 218 G C -0.352 174.521 174.900 -0.044 0.000 1.346 218 G CA -0.847 44.165 45.100 -0.148 0.000 1.058 218 G HN 0.327 nan 8.290 nan 0.000 0.535 219 L N 0.663 121.880 121.223 -0.010 0.000 2.516 219 L HA 0.222 4.595 4.340 0.055 0.000 0.288 219 L C 1.394 178.260 176.870 -0.007 0.000 1.246 219 L CA 0.101 54.941 54.840 0.001 0.000 0.844 219 L CB 0.481 42.546 42.059 0.011 0.000 1.106 219 L HN 0.691 nan 8.230 nan 0.000 0.509 220 S N 0.398 116.104 115.700 0.010 0.000 2.786 220 S HA 0.693 5.196 4.470 0.055 0.000 0.307 220 S C 1.048 175.658 174.600 0.016 0.000 1.121 220 S CA -0.090 58.114 58.200 0.007 0.000 0.975 220 S CB 1.079 64.283 63.200 0.006 0.000 1.220 220 S HN 0.594 nan 8.310 nan 0.000 0.550 221 E N 0.046 120.254 120.200 0.012 0.000 2.058 221 E HA -0.070 4.314 4.350 0.055 0.000 0.194 221 E C 2.288 178.904 176.600 0.027 0.000 0.997 221 E CA 2.224 58.635 56.400 0.018 0.000 0.801 221 E CB -2.119 27.588 29.700 0.012 0.000 0.746 221 E HN 0.988 nan 8.360 nan 0.000 0.450 222 E N 1.643 121.855 120.200 0.019 0.000 2.171 222 E HA -0.130 4.254 4.350 0.055 0.000 0.197 222 E C 1.072 177.692 176.600 0.032 0.000 0.997 222 E CA 1.042 57.453 56.400 0.019 0.000 0.810 222 E CB -0.626 29.078 29.700 0.008 0.000 0.738 222 E HN 0.694 nan 8.360 nan 0.000 0.467 223 D N 0.574 121.000 120.400 0.044 0.000 2.390 223 D HA 0.419 5.092 4.640 0.055 0.000 0.249 223 D C -0.030 176.333 176.300 0.105 0.000 1.144 223 D CA 0.615 54.659 54.000 0.072 0.000 0.880 223 D CB 1.273 42.123 40.800 0.085 0.000 1.182 223 D HN 0.415 nan 8.370 nan 0.000 0.451 224 K N 3.408 123.873 120.400 0.108 0.000 2.234 224 K HA 0.176 4.529 4.320 0.055 0.000 0.277 224 K C -0.780 175.936 176.600 0.193 0.000 1.038 224 K CA -0.884 55.475 56.287 0.121 0.000 0.888 224 K CB 1.423 33.960 32.500 0.062 0.000 1.091 224 K HN 0.554 nan 8.250 nan 0.000 0.467 225 W N 3.253 124.558 121.300 0.008 0.000 2.573 225 W HA 0.565 5.259 4.660 0.056 0.000 0.326 225 W C -2.431 174.093 176.519 0.008 0.000 1.049 225 W CA -1.761 55.590 57.345 0.010 0.000 1.220 225 W CB 1.701 31.171 29.460 0.016 0.000 1.373 225 W HN 0.736 nan 8.180 nan 0.000 0.507 226 P HA -0.040 nan 4.420 nan 0.000 0.260 226 P C -0.256 176.971 177.300 -0.121 0.000 1.207 226 P CA 0.562 63.462 63.100 -0.333 0.000 0.780 226 P CB 0.368 nan 31.700 nan 0.000 0.789 227 E N 1.591 121.809 120.200 0.031 0.000 2.467 227 E HA 0.383 4.766 4.350 0.055 0.000 0.264 227 E C 1.670 178.321 176.600 0.085 0.000 1.020 227 E CA 2.265 58.728 56.400 0.105 0.000 0.945 227 E CB 0.247 29.987 29.700 0.067 0.000 0.942 227 E HN 0.778 nan 8.360 nan 0.000 0.449 228 G N 0.939 109.811 108.800 0.120 0.000 2.792 228 G HA2 -0.173 3.820 3.960 0.055 0.000 0.201 228 G HA3 -0.173 3.820 3.960 0.055 0.000 0.201 228 G C 0.611 175.594 174.900 0.139 0.000 1.322 228 G CA 0.081 45.238 45.100 0.095 0.000 0.910 228 G HN 0.925 nan 8.290 nan 0.000 0.535 229 S N 2.243 118.082 115.700 0.230 0.000 2.632 229 S HA 0.765 5.269 4.470 0.055 0.000 0.271 229 S C -2.389 172.414 174.600 0.339 0.000 1.260 229 S CA -0.920 57.462 58.200 0.303 0.000 1.010 229 S CB 0.452 nan 63.200 nan 0.000 0.965 229 S HN 0.264 nan 8.310 nan 0.000 0.534 230 P HA 0.221 nan 4.420 nan 0.000 0.276 230 P C -0.803 176.295 177.300 -0.337 0.000 1.253 230 P CA -0.310 62.771 63.100 -0.032 0.000 0.766 230 P CB 0.520 32.196 31.700 -0.040 0.000 0.845 231 K N 6.282 126.357 120.400 -0.541 0.000 2.419 231 K HA 0.044 4.397 4.320 0.055 0.000 0.282 231 K C -1.646 174.524 176.600 -0.717 0.000 1.056 231 K CA -1.274 54.364 56.287 -1.081 0.000 1.035 231 K CB 0.003 32.176 32.500 -0.545 0.000 0.921 231 K HN 0.339 nan 8.250 nan 0.000 0.472 232 P HA -0.058 nan 4.420 nan 0.000 0.238 232 P C -0.035 177.173 177.300 -0.154 0.000 1.729 232 P CA -0.000 62.868 63.100 -0.386 0.000 1.055 232 P CB 0.131 31.626 31.700 -0.341 0.000 1.980 233 V N 2.684 122.516 119.914 -0.136 0.000 3.385 233 V HA 0.163 4.316 4.120 0.055 0.000 0.301 233 V C 0.744 176.869 176.094 0.053 0.000 1.082 233 V CA -0.011 62.261 62.300 -0.047 0.000 1.085 233 V CB 0.807 32.589 31.823 -0.068 0.000 1.152 233 V HN 0.288 nan 8.190 nan 0.000 0.465 234 T N 3.920 118.491 114.554 0.028 0.000 2.946 234 T HA 0.146 4.530 4.350 0.055 0.000 0.312 234 T C -0.361 174.362 174.700 0.039 0.000 1.066 234 T CA 0.179 62.296 62.100 0.028 0.000 1.138 234 T CB 0.067 68.904 68.868 -0.051 0.000 1.014 234 T HN 0.697 nan 8.240 nan 0.000 0.544 235 Q N 2.173 122.019 119.800 0.078 0.000 2.394 235 Q HA 0.424 4.797 4.340 0.055 0.000 0.273 235 Q C -0.856 175.107 176.000 -0.062 0.000 1.089 235 Q CA -0.808 54.998 55.803 0.006 0.000 0.812 235 Q CB 1.909 30.652 28.738 0.008 0.000 1.353 235 Q HN 0.560 nan 8.270 nan 0.000 0.438 236 N N 1.223 119.870 118.700 -0.089 0.000 2.762 236 N HA 0.392 5.165 4.740 0.055 0.000 0.252 236 N C -0.936 174.496 175.510 -0.129 0.000 1.269 236 N CA -0.059 52.918 53.050 -0.123 0.000 0.799 236 N CB 0.945 39.356 38.487 -0.126 0.000 1.173 236 N HN 0.370 nan 8.380 nan 0.000 0.516 237 I N 0.439 120.929 120.570 -0.132 0.000 2.499 237 I HA 0.461 4.664 4.170 0.055 0.000 0.296 237 I C -0.003 176.015 176.117 -0.163 0.000 0.992 237 I CA -0.324 60.896 61.300 -0.134 0.000 1.297 237 I CB 1.393 39.319 38.000 -0.123 0.000 1.410 237 I HN 0.196 nan 8.210 nan 0.000 0.507 238 S N 3.682 119.287 115.700 -0.159 0.000 2.572 238 S HA 0.660 5.163 4.470 0.055 0.000 0.274 238 S C -0.695 173.816 174.600 -0.149 0.000 1.150 238 S CA -0.669 57.420 58.200 -0.185 0.000 0.944 238 S CB 1.933 65.000 63.200 -0.223 0.000 1.071 238 S HN 0.709 nan 8.310 nan 0.000 0.479 239 A N 3.013 125.736 122.820 -0.161 0.000 2.249 239 A HA 0.712 5.065 4.320 0.055 0.000 0.314 239 A C -0.074 177.466 177.584 -0.074 0.000 1.290 239 A CA -0.576 51.389 52.037 -0.120 0.000 0.893 239 A CB 0.349 19.257 19.000 -0.154 0.000 1.165 239 A HN 0.782 nan 8.150 nan 0.000 0.530 240 E N 0.710 120.899 120.200 -0.017 0.000 2.299 240 E HA 0.830 5.213 4.350 0.055 0.000 0.260 240 E C -0.559 176.099 176.600 0.097 0.000 0.944 240 E CA -1.033 55.402 56.400 0.058 0.000 0.815 240 E CB 2.251 32.015 29.700 0.107 0.000 1.252 240 E HN 0.939 nan 8.360 nan 0.000 0.418 241 A N 0.579 123.485 122.820 0.144 0.000 2.590 241 A HA 0.445 4.798 4.320 0.055 0.000 0.296 241 A C -2.193 175.473 177.584 0.136 0.000 1.050 241 A CA -0.873 51.263 52.037 0.164 0.000 0.697 241 A CB 0.431 19.636 19.000 0.342 0.000 1.277 241 A HN 0.575 nan 8.150 nan 0.000 0.411 242 W N 0.765 122.153 121.300 0.146 0.000 2.390 242 W HA 0.567 5.252 4.660 0.042 0.000 0.362 242 W C 1.056 177.484 176.519 -0.152 0.000 1.206 242 W CA 0.183 57.535 57.345 0.011 0.000 1.355 242 W CB 1.092 30.485 29.460 -0.112 0.000 1.278 242 W HN 1.097 nan 8.180 nan 0.000 0.653 243 G N 1.946 110.786 108.800 0.067 0.000 2.432 243 G HA2 0.292 4.285 3.960 0.055 0.000 0.239 243 G HA3 0.292 4.285 3.960 0.055 0.000 0.239 243 G C 0.207 174.863 174.900 -0.408 0.000 1.291 243 G CA -0.170 44.703 45.100 -0.379 0.000 0.863 243 G HN 0.551 nan 8.290 nan 0.000 0.560 250 L N 0.000 121.269 121.223 0.077 0.000 2.949 250 L HA 0.000 4.373 4.340 0.055 0.000 0.249 250 L CA 0.000 54.898 54.840 0.096 0.000 0.813 250 L CB 0.000 42.126 42.059 0.111 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502