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 3lul_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTRVIEDKXX XTPSFGIDDR IFLGEGLFET IRVNSSKPSF AYXHWERLGN DATA SEQUENCE SARQLGIPFE ISFDDWFEHL IQKIQKDNLY HGGIKAILSG GPASRGLAER DATA SEQUENCE GQVSQLIFQT FNYSIQKHPV RLISINWLRD KANPLYQLXS VNYLEAIIAQ DATA SEQUENCE RQAIAVGADD ALFFNTENHV TETTCANLFL IENNILYTPR VEDGILPGIT DATA SEQUENCE RARLISHCQQ HKXSVQEISL TKKRIEDADA VFLTNSLQGI RRVLSLDNII DATA SEQUENCE FEVNHPIIDK LIFLLNQDES 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.333 177.300 0.055 0.000 1.155 2 P CA 0.000 63.127 63.100 0.045 0.000 0.800 2 P CB 0.000 31.725 31.700 0.041 0.000 0.726 3 T N 1.092 115.680 114.554 0.056 0.000 2.881 3 T HA 0.549 4.901 4.350 0.002 0.000 0.291 3 T C -0.844 173.897 174.700 0.068 0.000 0.990 3 T CA -0.467 61.675 62.100 0.069 0.000 0.976 3 T CB 2.442 71.343 68.868 0.054 0.000 0.970 3 T HN 0.198 nan 8.240 nan 0.000 0.438 4 R N 2.744 123.290 120.500 0.077 0.000 2.437 4 R HA 0.650 4.992 4.340 0.002 0.000 0.310 4 R C -1.107 175.232 176.300 0.065 0.000 0.955 4 R CA -0.554 55.589 56.100 0.071 0.000 0.851 4 R CB 0.959 31.301 30.300 0.069 0.000 1.161 4 R HN 0.435 nan 8.270 nan 0.000 0.446 5 V N 6.810 126.753 119.914 0.049 0.000 2.455 5 V HA 0.198 4.319 4.120 0.002 0.000 0.273 5 V C 0.541 176.655 176.094 0.034 0.000 1.045 5 V CA -0.300 62.011 62.300 0.018 0.000 0.976 5 V CB 1.043 32.816 31.823 -0.084 0.000 0.993 5 V HN 0.686 nan 8.190 nan 0.000 0.475 6 I N 4.538 125.111 120.570 0.005 0.000 2.363 6 I HA 0.272 4.443 4.170 0.002 0.000 0.292 6 I C 0.381 176.498 176.117 0.001 0.000 1.075 6 I CA 0.028 61.318 61.300 -0.017 0.000 1.333 6 I CB 0.736 38.680 38.000 -0.094 0.000 1.415 6 I HN 0.609 nan 8.210 nan 0.000 0.502 7 E N 5.028 125.245 120.200 0.027 0.000 2.250 7 E HA 0.235 4.586 4.350 0.002 0.000 0.265 7 E C -0.973 175.636 176.600 0.016 0.000 1.033 7 E CA -0.669 55.758 56.400 0.044 0.000 0.888 7 E CB 0.900 30.640 29.700 0.066 0.000 1.151 7 E HN 0.351 nan 8.360 nan 0.000 0.412 8 D N 1.494 121.905 120.400 0.017 0.000 2.493 8 D HA 0.392 5.033 4.640 0.002 0.000 0.240 8 D C -0.118 176.185 176.300 0.005 0.000 1.142 8 D CA 0.686 54.689 54.000 0.005 0.000 0.872 8 D CB 0.470 41.274 40.800 0.007 0.000 1.173 8 D HN 0.485 nan 8.370 nan 0.000 0.467 14 P HA 0.752 nan 4.420 nan 0.000 0.277 14 P C -0.672 176.519 177.300 -0.181 0.000 1.240 14 P CA -0.348 62.685 63.100 -0.111 0.000 0.798 14 P CB 1.504 33.128 31.700 -0.127 0.000 0.979 15 S N -0.179 115.400 115.700 -0.203 0.000 2.794 15 S HA 0.693 5.165 4.470 0.002 0.000 0.299 15 S C -1.327 173.090 174.600 -0.305 0.000 1.179 15 S CA -0.649 57.379 58.200 -0.287 0.000 0.838 15 S CB 0.349 63.513 63.200 -0.061 0.000 1.206 15 S HN 0.211 nan 8.310 nan 0.000 0.523 16 F N 1.521 121.508 119.950 0.062 0.000 2.385 16 F HA 0.580 5.108 4.527 0.002 0.000 0.336 16 F C 1.295 177.213 175.800 0.197 0.000 1.100 16 F CA -0.220 57.830 58.000 0.084 0.000 1.116 16 F CB 0.692 39.686 39.000 -0.011 0.000 1.166 16 F HN 0.629 nan 8.300 nan 0.000 0.511 17 G N 1.362 110.374 108.800 0.354 0.000 2.572 17 G HA2 0.282 4.243 3.960 0.002 0.000 0.261 17 G HA3 0.282 4.243 3.960 0.002 0.000 0.261 17 G C 0.581 175.670 174.900 0.315 0.000 1.197 17 G CA -0.392 44.856 45.100 0.247 0.000 0.870 17 G HN 0.716 nan 8.290 nan 0.000 0.548 18 I N 0.063 120.701 120.570 0.115 0.000 2.830 18 I HA -0.049 4.122 4.170 0.002 0.000 0.263 18 I C 1.981 178.113 176.117 0.025 0.000 1.230 18 I CA 0.909 62.158 61.300 -0.086 0.000 1.480 18 I CB -0.047 37.845 38.000 -0.180 0.000 1.095 18 I HN 0.555 nan 8.210 nan 0.000 0.455 19 D N -0.862 119.594 120.400 0.094 0.000 2.349 19 D HA -0.087 4.554 4.640 0.002 0.000 0.224 19 D C 0.602 176.987 176.300 0.142 0.000 1.029 19 D CA 0.007 54.064 54.000 0.095 0.000 0.879 19 D CB -0.791 40.046 40.800 0.063 0.000 0.906 19 D HN 0.277 nan 8.370 nan 0.000 0.528 20 D N 0.980 121.523 120.400 0.238 0.000 2.350 20 D HA 0.070 4.711 4.640 0.002 0.000 0.249 20 D C 0.972 177.336 176.300 0.106 0.000 1.119 20 D CA -0.265 53.829 54.000 0.156 0.000 0.886 20 D CB 0.990 41.873 40.800 0.138 0.000 1.195 20 D HN -0.005 nan 8.370 nan 0.000 0.437 21 R N 2.953 123.452 120.500 -0.001 0.000 2.285 21 R HA -0.035 4.307 4.340 0.002 0.000 0.213 21 R C 2.015 178.244 176.300 -0.117 0.000 1.068 21 R CA 0.103 56.187 56.100 -0.026 0.000 1.004 21 R CB -0.023 30.256 30.300 -0.036 0.000 0.873 21 R HN 0.576 nan 8.270 nan 0.000 0.467 22 I N 0.526 120.926 120.570 -0.283 0.000 2.423 22 I HA -0.281 3.891 4.170 0.002 0.000 0.254 22 I C 0.888 176.736 176.117 -0.449 0.000 1.151 22 I CA 1.322 62.339 61.300 -0.471 0.000 1.421 22 I CB 0.056 37.554 38.000 -0.838 0.000 1.079 22 I HN 0.059 nan 8.210 nan 0.000 0.431 23 F N 0.299 120.194 119.950 -0.092 0.000 2.699 23 F HA -0.023 4.505 4.527 0.002 0.000 0.298 23 F C 1.681 177.455 175.800 -0.043 0.000 1.154 23 F CA 0.735 58.704 58.000 -0.052 0.000 1.457 23 F CB -0.347 38.637 39.000 -0.027 0.000 1.106 23 F HN 0.041 nan 8.300 nan 0.000 0.585 24 L N -1.178 120.079 121.223 0.055 0.000 2.640 24 L HA 0.370 4.712 4.340 0.002 0.000 0.230 24 L C 1.686 178.542 176.870 -0.023 0.000 1.123 24 L CA 0.575 55.427 54.840 0.020 0.000 0.900 24 L CB -0.297 41.768 42.059 0.009 0.000 1.146 24 L HN 0.272 nan 8.230 nan 0.000 0.484 25 G N 0.645 109.409 108.800 -0.060 0.000 2.176 25 G HA2 -0.277 3.684 3.960 0.002 0.000 0.232 25 G HA3 -0.277 3.684 3.960 0.002 0.000 0.232 25 G C 0.192 175.035 174.900 -0.094 0.000 0.986 25 G CA -0.151 44.905 45.100 -0.072 0.000 0.643 25 G HN 0.416 nan 8.290 nan 0.000 0.522 26 E N 0.763 120.894 120.200 -0.115 0.000 1.892 26 E HA 0.508 4.859 4.350 0.002 0.000 0.271 26 E C 0.600 177.098 176.600 -0.169 0.000 1.146 26 E CA 0.385 56.715 56.400 -0.118 0.000 1.096 26 E CB -0.448 29.195 29.700 -0.094 0.000 1.155 26 E HN 0.701 nan 8.360 nan 0.000 0.458 27 G N 2.570 111.277 108.800 -0.153 0.000 2.742 27 G HA2 0.503 4.464 3.960 0.002 0.000 0.296 27 G HA3 0.503 4.464 3.960 0.002 0.000 0.296 27 G C -1.430 173.415 174.900 -0.091 0.000 1.436 27 G CA -0.671 44.324 45.100 -0.177 0.000 0.928 27 G HN 0.290 nan 8.290 nan 0.000 0.520 28 L N 0.323 121.500 121.223 -0.077 0.000 2.333 28 L HA 0.838 5.179 4.340 0.002 0.000 0.263 28 L C -0.618 176.286 176.870 0.057 0.000 1.014 28 L CA -1.083 53.726 54.840 -0.051 0.000 0.820 28 L CB 2.346 44.310 42.059 -0.157 0.000 1.352 28 L HN 0.717 nan 8.230 nan 0.000 0.421 29 F N -1.153 118.733 119.950 -0.107 0.000 2.643 29 F HA 0.791 5.320 4.527 0.002 0.000 0.314 29 F C -1.119 174.681 175.800 0.000 0.000 1.096 29 F CA -0.706 57.256 58.000 -0.062 0.000 0.953 29 F CB 1.678 40.618 39.000 -0.101 0.000 1.345 29 F HN 0.220 nan 8.300 nan 0.000 0.468 30 E N 1.069 121.373 120.200 0.173 0.000 2.292 30 E HA 0.348 4.699 4.350 0.002 0.000 0.272 30 E C -1.380 175.387 176.600 0.278 0.000 0.881 30 E CA -0.663 55.828 56.400 0.152 0.000 0.754 30 E CB 2.301 32.183 29.700 0.303 0.000 1.201 30 E HN 0.776 nan 8.360 nan 0.000 0.425 31 T N 0.063 114.756 114.554 0.232 0.000 2.791 31 T HA 0.721 5.073 4.350 0.002 0.000 0.288 31 T C 0.230 174.944 174.700 0.024 0.000 0.999 31 T CA -0.613 61.626 62.100 0.232 0.000 0.952 31 T CB 0.075 69.137 68.868 0.324 0.000 0.938 31 T HN 0.263 nan 8.240 nan 0.000 0.444 32 I N 2.667 123.206 120.570 -0.051 0.000 2.406 32 I HA 0.455 4.627 4.170 0.002 0.000 0.290 32 I C 0.473 176.599 176.117 0.015 0.000 0.999 32 I CA -1.074 60.119 61.300 -0.178 0.000 1.124 32 I CB 1.946 39.820 38.000 -0.210 0.000 1.289 32 I HN 0.541 nan 8.210 nan 0.000 0.441 33 R N 5.020 125.602 120.500 0.136 0.000 2.491 33 R HA 0.478 4.819 4.340 0.002 0.000 0.283 33 R C -1.252 175.099 176.300 0.086 0.000 1.072 33 R CA -0.223 55.972 56.100 0.158 0.000 1.048 33 R CB 0.857 31.298 30.300 0.235 0.000 0.983 33 R HN 0.468 nan 8.270 nan 0.000 0.450 34 V N 5.466 125.399 119.914 0.032 0.000 2.384 34 V HA 0.322 4.443 4.120 0.002 0.000 0.287 34 V C -0.650 175.449 176.094 0.007 0.000 1.020 34 V CA -0.838 61.449 62.300 -0.023 0.000 0.850 34 V CB 1.629 33.398 31.823 -0.091 0.000 0.987 34 V HN 0.833 nan 8.190 nan 0.000 0.436 35 N N 2.662 121.353 118.700 -0.014 0.000 2.399 35 N HA 0.299 5.040 4.740 0.002 0.000 0.280 35 N C 0.075 175.502 175.510 -0.138 0.000 1.008 35 N CA -0.361 52.697 53.050 0.013 0.000 0.894 35 N CB 1.840 40.311 38.487 -0.027 0.000 1.273 35 N HN 0.683 nan 8.380 nan 0.000 0.486 36 S N 0.643 116.113 115.700 -0.385 0.000 3.614 36 S HA -0.214 4.257 4.470 0.002 0.000 0.360 36 S C 0.432 174.583 174.600 -0.749 0.000 1.023 36 S CA 1.021 58.517 58.200 -1.173 0.000 1.114 36 S CB -1.409 61.475 63.200 -0.527 0.000 0.907 36 S HN 0.762 nan 8.310 nan 0.000 0.470 37 S N -1.875 113.494 115.700 -0.552 0.000 3.228 37 S HA -0.200 4.271 4.470 0.002 0.000 0.282 37 S C 0.036 174.516 174.600 -0.200 0.000 1.286 37 S CA 1.794 59.829 58.200 -0.274 0.000 1.066 37 S CB -0.800 62.289 63.200 -0.185 0.000 1.277 37 S HN 0.835 nan 8.310 nan 0.000 0.661 38 K N 1.724 122.015 120.400 -0.180 0.000 2.292 38 K HA 0.443 4.764 4.320 0.002 0.000 0.257 38 K C -2.878 173.664 176.600 -0.097 0.000 0.940 38 K CA -2.301 53.915 56.287 -0.119 0.000 0.811 38 K CB 1.540 34.008 32.500 -0.054 0.000 1.120 38 K HN -0.038 nan 8.250 nan 0.000 0.428 39 P HA -0.026 nan 4.420 nan 0.000 0.271 39 P C -0.544 176.807 177.300 0.085 0.000 1.226 39 P CA -0.185 62.886 63.100 -0.049 0.000 0.765 39 P CB 1.172 32.779 31.700 -0.156 0.000 0.835 40 S N 3.898 119.676 115.700 0.130 0.000 2.499 40 S HA 0.321 4.792 4.470 0.002 0.000 0.275 40 S C 0.100 174.932 174.600 0.388 0.000 1.257 40 S CA -0.267 58.019 58.200 0.144 0.000 1.050 40 S CB -1.082 62.293 63.200 0.292 0.000 0.937 40 S HN 0.324 nan 8.310 nan 0.000 0.490 41 F N 1.710 121.862 119.950 0.336 0.000 3.091 41 F HA -0.298 4.230 4.527 0.002 0.000 0.288 41 F C 1.576 177.711 175.800 0.558 0.000 0.907 41 F CA 0.452 58.670 58.000 0.364 0.000 1.028 41 F CB -2.126 37.008 39.000 0.222 0.000 1.022 41 F HN 0.671 nan 8.300 nan 0.000 0.665 42 A N -0.851 122.390 122.820 0.701 0.000 1.948 42 A HA -0.161 4.161 4.320 0.002 0.000 0.220 42 A C 1.220 179.459 177.584 1.091 0.000 1.177 42 A CA 1.627 54.240 52.037 0.959 0.000 0.636 42 A CB -0.550 19.035 19.000 0.976 0.000 0.815 42 A HN 0.637 nan 8.150 nan 0.000 0.449 46 W N 3.590 124.807 121.300 -0.138 0.000 2.338 46 W HA -0.106 4.555 4.660 0.002 0.000 0.304 46 W C 2.389 178.656 176.519 -0.421 0.000 1.212 46 W CA 2.666 59.615 57.345 -0.660 0.000 1.264 46 W CB 0.010 29.069 29.460 -0.670 0.000 1.142 46 W HN 0.309 nan 8.180 nan 0.000 0.512 47 E N 0.225 120.215 120.200 -0.350 0.000 2.051 47 E HA -0.314 4.038 4.350 0.002 0.000 0.192 47 E C 2.384 178.719 176.600 -0.441 0.000 0.991 47 E CA 1.700 57.798 56.400 -0.505 0.000 0.799 47 E CB -0.442 28.967 29.700 -0.485 0.000 0.748 47 E HN 0.300 nan 8.360 nan 0.000 0.449 48 R N 0.110 120.415 120.500 -0.325 0.000 2.081 48 R HA -0.157 4.184 4.340 0.002 0.000 0.235 48 R C 2.585 178.664 176.300 -0.367 0.000 1.131 48 R CA 1.295 57.230 56.100 -0.276 0.000 0.960 48 R CB -0.352 29.835 30.300 -0.189 0.000 0.856 48 R HN 0.272 nan 8.270 nan 0.000 0.436 49 L N 0.496 121.446 121.223 -0.456 0.000 2.042 49 L HA -0.019 4.322 4.340 0.002 0.000 0.210 49 L C 2.113 178.438 176.870 -0.908 0.000 1.076 49 L CA 2.410 56.861 54.840 -0.647 0.000 0.749 49 L CB -1.069 40.565 42.059 -0.709 0.000 0.893 49 L HN 0.313 nan 8.230 nan 0.000 0.432 50 G N -1.008 107.191 108.800 -1.002 0.000 2.402 50 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 50 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 50 G C 1.435 176.068 174.900 -0.445 0.000 1.162 50 G CA 0.699 45.338 45.100 -0.769 0.000 0.777 50 G HN 0.444 nan 8.290 nan 0.000 0.539 51 N N 1.062 119.528 118.700 -0.390 0.000 2.084 51 N HA -0.082 4.659 4.740 0.002 0.000 0.190 51 N C 2.546 177.922 175.510 -0.224 0.000 1.030 51 N CA 1.382 54.280 53.050 -0.253 0.000 0.849 51 N CB -0.456 37.904 38.487 -0.211 0.000 1.012 51 N HN 0.212 nan 8.380 nan 0.000 0.423 52 S N 0.778 116.320 115.700 -0.263 0.000 2.368 52 S HA -0.041 4.430 4.470 0.002 0.000 0.225 52 S C 2.097 176.567 174.600 -0.217 0.000 1.030 52 S CA 1.059 59.124 58.200 -0.224 0.000 0.999 52 S CB -0.340 62.718 63.200 -0.238 0.000 0.844 52 S HN 0.507 nan 8.310 nan 0.000 0.459 53 A N 1.904 124.552 122.820 -0.286 0.000 1.883 53 A HA -0.161 4.160 4.320 0.002 0.000 0.217 53 A C 2.077 179.581 177.584 -0.133 0.000 1.186 53 A CA 1.853 53.758 52.037 -0.219 0.000 0.624 53 A CB -0.635 18.205 19.000 -0.267 0.000 0.822 53 A HN 0.438 nan 8.150 nan 0.000 0.444 54 R N -0.613 119.807 120.500 -0.134 0.000 2.091 54 R HA -0.225 4.117 4.340 0.002 0.000 0.238 54 R C 2.465 178.717 176.300 -0.079 0.000 1.136 54 R CA 1.995 58.043 56.100 -0.087 0.000 0.959 54 R CB -0.332 29.914 30.300 -0.091 0.000 0.856 54 R HN 0.734 nan 8.270 nan 0.000 0.437 55 Q N 0.099 119.841 119.800 -0.096 0.000 2.170 55 Q HA -0.124 4.218 4.340 0.002 0.000 0.203 55 Q C 1.650 177.606 176.000 -0.074 0.000 0.976 55 Q CA 1.270 57.024 55.803 -0.082 0.000 0.858 55 Q CB 0.093 28.776 28.738 -0.092 0.000 0.907 55 Q HN 0.443 nan 8.270 nan 0.000 0.433 56 L N -0.927 120.246 121.223 -0.083 0.000 2.592 56 L HA 0.199 4.540 4.340 0.002 0.000 0.227 56 L C 1.154 177.990 176.870 -0.057 0.000 1.127 56 L CA 0.421 55.217 54.840 -0.073 0.000 0.884 56 L CB 0.130 42.137 42.059 -0.087 0.000 1.065 56 L HN 0.491 nan 8.230 nan 0.000 0.457 57 G N 1.236 110.006 108.800 -0.050 0.000 2.153 57 G HA2 -0.298 3.664 3.960 0.002 0.000 0.252 57 G HA3 -0.298 3.664 3.960 0.002 0.000 0.252 57 G C 0.233 175.118 174.900 -0.024 0.000 0.994 57 G CA -0.049 45.031 45.100 -0.032 0.000 0.698 57 G HN 0.337 nan 8.290 nan 0.000 0.521 58 I N 1.978 122.528 120.570 -0.033 0.000 2.352 58 I HA 0.257 4.428 4.170 0.002 0.000 0.290 58 I C -1.667 174.463 176.117 0.022 0.000 1.036 58 I CA -2.282 59.009 61.300 -0.016 0.000 1.336 58 I CB 1.061 39.036 38.000 -0.042 0.000 1.407 58 I HN -0.126 nan 8.210 nan 0.000 0.497 59 P HA -0.042 nan 4.420 nan 0.000 0.266 59 P C -0.669 176.739 177.300 0.180 0.000 1.195 59 P CA 0.175 63.325 63.100 0.083 0.000 0.768 59 P CB 0.274 32.012 31.700 0.064 0.000 0.838 60 F N 2.344 122.275 119.950 -0.031 0.000 2.710 60 F HA 0.214 4.742 4.527 0.002 0.000 0.345 60 F C -0.067 175.745 175.800 0.021 0.000 1.362 60 F CA -0.467 57.514 58.000 -0.031 0.000 1.175 60 F CB 0.644 39.566 39.000 -0.131 0.000 1.561 60 F HN 0.099 nan 8.300 nan 0.000 0.593 61 E N 4.770 124.926 120.200 -0.074 0.000 2.201 61 E HA 0.266 4.617 4.350 0.002 0.000 0.272 61 E C -0.566 175.983 176.600 -0.085 0.000 1.228 61 E CA 0.115 56.486 56.400 -0.047 0.000 1.305 61 E CB 1.107 30.818 29.700 0.018 0.000 1.381 61 E HN 0.596 nan 8.360 nan 0.000 0.475 62 I N 0.879 121.318 120.570 -0.219 0.000 2.499 62 I HA 0.170 4.341 4.170 0.002 0.000 0.288 62 I C 0.116 176.329 176.117 0.161 0.000 1.048 62 I CA -0.517 60.750 61.300 -0.055 0.000 1.062 62 I CB 1.344 39.290 38.000 -0.091 0.000 1.238 62 I HN 0.077 nan 8.210 nan 0.000 0.426 63 S N 5.578 121.394 115.700 0.193 0.000 2.600 63 S HA 0.114 4.585 4.470 0.002 0.000 0.265 63 S C 0.898 175.537 174.600 0.066 0.000 1.325 63 S CA -0.319 58.007 58.200 0.209 0.000 1.002 63 S CB 0.848 64.114 63.200 0.110 0.000 0.921 63 S HN 0.697 nan 8.310 nan 0.000 0.554 64 F N 1.535 121.161 119.950 -0.541 0.000 2.126 64 F HA -0.108 4.420 4.527 0.002 0.000 0.299 64 F C 1.705 177.394 175.800 -0.185 0.000 1.096 64 F CA 2.114 59.528 58.000 -0.976 0.000 1.255 64 F CB -0.700 37.575 39.000 -1.207 0.000 0.997 64 F HN 0.624 nan 8.300 nan 0.000 0.479 65 D N 0.393 120.626 120.400 -0.277 0.000 2.123 65 D HA -0.178 4.463 4.640 0.002 0.000 0.196 65 D C 1.886 178.110 176.300 -0.126 0.000 0.992 65 D CA 1.649 55.503 54.000 -0.242 0.000 0.833 65 D CB -0.537 40.211 40.800 -0.086 0.000 0.954 65 D HN 0.346 nan 8.370 nan 0.000 0.455 66 D N -0.184 120.208 120.400 -0.015 0.000 2.117 66 D HA -0.129 4.512 4.640 0.002 0.000 0.198 66 D C 1.852 178.278 176.300 0.210 0.000 0.982 66 D CA 0.353 54.399 54.000 0.077 0.000 0.828 66 D CB -0.420 40.474 40.800 0.155 0.000 0.967 66 D HN 0.383 nan 8.370 nan 0.000 0.464 67 W N 0.886 122.198 121.300 0.020 0.000 2.333 67 W HA -0.283 4.378 4.660 0.002 0.000 0.316 67 W C 1.932 178.410 176.519 -0.069 0.000 1.215 67 W CA 0.844 58.252 57.345 0.106 0.000 1.278 67 W CB -0.984 28.588 29.460 0.187 0.000 1.154 67 W HN -0.019 nan 8.180 nan 0.000 0.486 68 F N 2.194 121.976 119.950 -0.279 0.000 2.095 68 F HA -0.234 4.294 4.527 0.002 0.000 0.298 68 F C 2.541 178.130 175.800 -0.353 0.000 1.104 68 F CA 2.475 60.221 58.000 -0.423 0.000 1.232 68 F CB -0.574 38.063 39.000 -0.605 0.000 0.987 68 F HN -0.206 nan 8.300 nan 0.000 0.475 69 E N -0.368 119.759 120.200 -0.121 0.000 2.110 69 E HA -0.239 4.112 4.350 0.002 0.000 0.193 69 E C 2.050 178.416 176.600 -0.390 0.000 0.988 69 E CA 1.673 57.942 56.400 -0.217 0.000 0.804 69 E CB -0.646 28.948 29.700 -0.177 0.000 0.745 69 E HN 0.621 nan 8.360 nan 0.000 0.458 70 H N 0.313 119.148 119.070 -0.393 0.000 2.353 70 H HA -0.039 4.518 4.556 0.002 0.000 0.300 70 H C 2.261 177.095 175.328 -0.825 0.000 1.090 70 H CA 1.299 56.989 56.048 -0.596 0.000 1.327 70 H CB -0.046 29.273 29.762 -0.739 0.000 1.383 70 H HN 0.048 nan 8.280 nan 0.000 0.508 71 L N -0.162 120.579 121.223 -0.805 0.000 2.017 71 L HA -0.181 4.160 4.340 0.002 0.000 0.208 71 L C 2.000 178.529 176.870 -0.567 0.000 1.073 71 L CA 0.644 55.025 54.840 -0.766 0.000 0.745 71 L CB -0.300 41.277 42.059 -0.803 0.000 0.894 71 L HN 0.335 nan 8.230 nan 0.000 0.432 72 I N -0.337 119.884 120.570 -0.582 0.000 2.226 72 I HA -0.229 3.942 4.170 0.002 0.000 0.245 72 I C 2.655 178.596 176.117 -0.294 0.000 1.100 72 I CA 1.348 62.394 61.300 -0.424 0.000 1.374 72 I CB -1.080 36.698 38.000 -0.370 0.000 1.057 72 I HN 0.384 nan 8.210 nan 0.000 0.413 73 Q N 0.560 120.185 119.800 -0.291 0.000 2.167 73 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 73 Q C 2.183 178.077 176.000 -0.177 0.000 0.970 73 Q CA 0.998 56.675 55.803 -0.210 0.000 0.855 73 Q CB -0.218 28.396 28.738 -0.207 0.000 0.911 73 Q HN 0.418 nan 8.270 nan 0.000 0.438 74 K N 0.560 120.828 120.400 -0.221 0.000 2.025 74 K HA -0.018 4.303 4.320 0.002 0.000 0.207 74 K C 2.230 178.745 176.600 -0.141 0.000 1.049 74 K CA 0.633 56.821 56.287 -0.165 0.000 0.933 74 K CB -0.279 32.104 32.500 -0.195 0.000 0.714 74 K HN 0.208 nan 8.250 nan 0.000 0.438 75 I N 1.396 121.858 120.570 -0.181 0.000 2.163 75 I HA -0.344 3.827 4.170 0.002 0.000 0.243 75 I C 2.590 178.642 176.117 -0.109 0.000 1.085 75 I CA 1.445 62.655 61.300 -0.150 0.000 1.347 75 I CB -0.226 37.660 38.000 -0.190 0.000 1.044 75 I HN 0.236 nan 8.210 nan 0.000 0.408 76 Q N 0.345 120.075 119.800 -0.116 0.000 2.050 76 Q HA -0.262 4.079 4.340 0.002 0.000 0.202 76 Q C 2.316 178.278 176.000 -0.064 0.000 0.980 76 Q CA 1.540 57.293 55.803 -0.084 0.000 0.840 76 Q CB -0.197 28.487 28.738 -0.090 0.000 0.898 76 Q HN 0.391 nan 8.270 nan 0.000 0.424 77 K N 0.592 120.950 120.400 -0.069 0.000 2.057 77 K HA -0.161 4.160 4.320 0.002 0.000 0.206 77 K C 0.574 177.152 176.600 -0.037 0.000 1.050 77 K CA 1.457 57.714 56.287 -0.049 0.000 0.935 77 K CB 0.192 32.663 32.500 -0.048 0.000 0.715 77 K HN 0.108 nan 8.250 nan 0.000 0.439 78 D N 0.894 121.270 120.400 -0.040 0.000 2.328 78 D HA 0.014 4.655 4.640 0.002 0.000 0.221 78 D C -0.361 175.926 176.300 -0.023 0.000 1.072 78 D CA 0.154 54.139 54.000 -0.025 0.000 0.850 78 D CB 0.024 40.811 40.800 -0.021 0.000 0.922 78 D HN 0.210 nan 8.370 nan 0.000 0.516 79 N N 0.420 119.102 118.700 -0.029 0.000 2.735 79 N HA -0.210 4.532 4.740 0.002 0.000 0.248 79 N C -0.456 175.049 175.510 -0.008 0.000 1.083 79 N CA 0.205 53.244 53.050 -0.019 0.000 0.703 79 N CB -1.268 37.210 38.487 -0.016 0.000 1.005 79 N HN 0.241 nan 8.380 nan 0.000 0.550 80 L N 0.382 121.592 121.223 -0.022 0.000 2.349 80 L HA 0.207 4.549 4.340 0.002 0.000 0.275 80 L C 1.148 178.028 176.870 0.017 0.000 1.115 80 L CA 0.184 55.014 54.840 -0.016 0.000 0.820 80 L CB 0.732 42.755 42.059 -0.061 0.000 1.135 80 L HN 0.191 nan 8.230 nan 0.000 0.445 81 Y N 2.786 123.013 120.300 -0.120 0.000 2.687 81 Y HA 0.281 4.832 4.550 0.002 0.000 0.246 81 Y C 0.287 176.110 175.900 -0.127 0.000 1.061 81 Y CA 0.197 58.188 58.100 -0.181 0.000 1.400 81 Y CB 0.340 38.627 38.460 -0.288 0.000 1.325 81 Y HN 0.526 nan 8.280 nan 0.000 0.498 82 H N 0.485 119.630 119.070 0.125 0.000 2.463 82 H HA 0.625 5.182 4.556 0.002 0.000 0.332 82 H C 0.335 175.610 175.328 -0.089 0.000 1.127 82 H CA -0.098 55.935 56.048 -0.025 0.000 1.238 82 H CB 1.103 30.867 29.762 0.003 0.000 1.478 82 H HN 0.674 nan 8.280 nan 0.000 0.499 83 G N 0.441 109.242 108.800 0.003 0.000 2.404 83 G HA2 0.407 4.369 3.960 0.002 0.000 0.253 83 G HA3 0.407 4.369 3.960 0.002 0.000 0.253 83 G C -0.885 174.015 174.900 -0.001 0.000 1.253 83 G CA -0.140 44.924 45.100 -0.060 0.000 0.917 83 G HN 0.822 nan 8.290 nan 0.000 0.480 84 G N -1.026 107.506 108.800 -0.446 0.000 2.642 84 G HA2 0.704 4.666 3.960 0.002 0.000 0.293 84 G HA3 0.704 4.666 3.960 0.002 0.000 0.293 84 G C -1.444 172.915 174.900 -0.900 0.000 1.341 84 G CA -0.679 43.924 45.100 -0.828 0.000 0.916 84 G HN 0.730 nan 8.290 nan 0.000 0.474 85 I N 0.372 120.714 120.570 -0.379 0.000 2.498 85 I HA 0.399 4.571 4.170 0.002 0.000 0.290 85 I C -0.337 175.889 176.117 0.180 0.000 1.032 85 I CA -0.761 60.489 61.300 -0.083 0.000 1.073 85 I CB 2.599 40.558 38.000 -0.069 0.000 1.251 85 I HN 0.292 nan 8.210 nan 0.000 0.426 86 K N 5.071 125.676 120.400 0.342 0.000 2.235 86 K HA 0.767 5.088 4.320 0.002 0.000 0.266 86 K C -0.888 175.827 176.600 0.192 0.000 0.980 86 K CA -0.439 56.025 56.287 0.295 0.000 0.849 86 K CB 1.607 34.256 32.500 0.247 0.000 1.098 86 K HN 0.725 nan 8.250 nan 0.000 0.445 87 A N 5.714 128.639 122.820 0.174 0.000 2.276 87 A HA 0.550 4.871 4.320 0.002 0.000 0.316 87 A C -0.633 176.998 177.584 0.078 0.000 1.229 87 A CA -0.775 51.257 52.037 -0.008 0.000 0.851 87 A CB 0.254 19.314 19.000 0.100 0.000 1.165 87 A HN 0.766 nan 8.150 nan 0.000 0.513 88 I N 2.837 123.415 120.570 0.014 0.000 2.406 88 I HA 0.322 4.493 4.170 0.002 0.000 0.290 88 I C -0.942 175.244 176.117 0.114 0.000 0.999 88 I CA -0.684 60.685 61.300 0.115 0.000 1.124 88 I CB 1.819 39.935 38.000 0.194 0.000 1.289 88 I HN 0.551 nan 8.210 nan 0.000 0.441 89 L N 7.229 128.478 121.223 0.043 0.000 2.298 89 L HA 0.505 4.846 4.340 0.002 0.000 0.284 89 L C 0.176 176.979 176.870 -0.113 0.000 1.013 89 L CA 0.133 54.986 54.840 0.023 0.000 0.824 89 L CB 1.424 43.487 42.059 0.006 0.000 1.221 89 L HN 0.696 nan 8.230 nan 0.000 0.418 90 S N 2.311 117.903 115.700 -0.180 0.000 2.608 90 S HA 0.579 5.051 4.470 0.002 0.000 0.291 90 S C 1.116 175.618 174.600 -0.163 0.000 1.146 90 S CA -0.200 57.785 58.200 -0.359 0.000 1.043 90 S CB 1.486 64.252 63.200 -0.722 0.000 1.037 90 S HN 0.808 nan 8.310 nan 0.000 0.520 91 G N 0.539 109.242 108.800 -0.162 0.000 2.448 91 G HA2 0.404 4.365 3.960 0.002 0.000 0.219 91 G HA3 0.404 4.365 3.960 0.002 0.000 0.219 91 G C 0.985 175.860 174.900 -0.042 0.000 1.127 91 G CA 0.205 45.255 45.100 -0.082 0.000 0.766 91 G HN 1.839 nan 8.290 nan 0.000 0.552 92 G N -1.105 107.664 108.800 -0.052 0.000 2.661 92 G HA2 0.045 4.006 3.960 0.002 0.000 0.685 92 G HA3 0.045 4.006 3.960 0.002 0.000 0.685 92 G C -3.081 171.838 174.900 0.031 0.000 1.298 92 G CA -0.595 44.514 45.100 0.015 0.000 0.855 92 G HN 0.219 nan 8.290 nan 0.000 0.560 93 P HA 0.470 nan 4.420 nan 0.000 0.266 93 P C 0.154 177.479 177.300 0.042 0.000 1.195 93 P CA 1.161 64.298 63.100 0.063 0.000 0.768 93 P CB 1.154 32.895 31.700 0.068 0.000 0.838 94 A N 1.913 124.756 122.820 0.038 0.000 2.610 94 A HA 0.608 4.929 4.320 0.002 0.000 0.291 94 A C -0.183 177.416 177.584 0.025 0.000 1.086 94 A CA -0.458 51.595 52.037 0.026 0.000 0.677 94 A CB 0.640 19.651 19.000 0.018 0.000 1.278 94 A HN 0.489 nan 8.150 nan 0.000 0.414 95 S N 0.520 116.231 115.700 0.018 0.000 2.584 95 S HA 0.395 4.866 4.470 0.002 0.000 0.270 95 S C 0.445 175.053 174.600 0.013 0.000 1.346 95 S CA -0.176 58.033 58.200 0.015 0.000 1.018 95 S CB 0.394 63.600 63.200 0.011 0.000 0.899 95 S HN 0.917 nan 8.310 nan 0.000 0.542 96 R N 0.636 121.143 120.500 0.011 0.000 2.590 96 R HA 0.478 4.819 4.340 0.002 0.000 0.274 96 R C 0.347 176.650 176.300 0.005 0.000 1.061 96 R CA 0.939 57.044 56.100 0.009 0.000 1.081 96 R CB -0.247 30.056 30.300 0.006 0.000 0.984 96 R HN 1.145 nan 8.270 nan 0.000 0.448 97 G N 2.954 111.756 108.800 0.004 0.000 2.312 97 G HA2 -0.072 3.889 3.960 0.002 0.000 0.322 97 G HA3 -0.072 3.889 3.960 0.002 0.000 0.322 97 G C -0.399 174.500 174.900 -0.001 0.000 1.645 97 G CA -0.714 44.386 45.100 0.000 0.000 0.919 97 G HN 0.582 nan 8.290 nan 0.000 0.699 98 L N 1.689 122.910 121.223 -0.005 0.000 2.083 98 L HA 0.290 4.632 4.340 0.002 0.000 0.209 98 L C 2.574 179.437 176.870 -0.012 0.000 1.083 98 L CA 3.472 58.307 54.840 -0.008 0.000 0.752 98 L CB -0.112 41.940 42.059 -0.011 0.000 0.899 98 L HN 1.271 nan 8.230 nan 0.000 0.433 99 A N -1.961 120.852 122.820 -0.011 0.000 2.465 99 A HA 0.208 4.529 4.320 0.002 0.000 0.255 99 A C 0.679 178.257 177.584 -0.010 0.000 1.274 99 A CA -0.410 51.620 52.037 -0.013 0.000 0.920 99 A CB -0.361 18.631 19.000 -0.013 0.000 1.033 99 A HN 0.264 nan 8.150 nan 0.000 0.516 100 E N 0.251 120.447 120.200 -0.007 0.000 2.428 100 E HA 0.232 4.584 4.350 0.002 0.000 0.257 100 E C -0.101 176.495 176.600 -0.006 0.000 1.197 100 E CA 0.139 56.536 56.400 -0.003 0.000 0.974 100 E CB 0.496 30.197 29.700 0.001 0.000 0.976 100 E HN 0.329 nan 8.360 nan 0.000 0.463 101 R N -0.677 119.821 120.500 -0.002 0.000 2.532 101 R HA 0.407 4.749 4.340 0.002 0.000 0.297 101 R C -0.491 175.810 176.300 0.002 0.000 0.984 101 R CA -0.331 55.767 56.100 -0.004 0.000 0.884 101 R CB 1.629 31.927 30.300 -0.003 0.000 1.182 101 R HN 0.540 nan 8.270 nan 0.000 0.442 102 G N 2.820 111.620 108.800 0.001 0.000 2.364 102 G HA2 0.098 4.059 3.960 0.002 0.000 0.267 102 G HA3 0.098 4.059 3.960 0.002 0.000 0.267 102 G C 0.072 174.981 174.900 0.016 0.000 1.233 102 G CA -0.405 44.701 45.100 0.010 0.000 0.885 102 G HN 0.757 nan 8.290 nan 0.000 0.490 103 Q N 0.806 120.619 119.800 0.021 0.000 2.172 103 Q HA -0.032 4.309 4.340 0.002 0.000 0.200 103 Q C 0.374 176.393 176.000 0.032 0.000 0.964 103 Q CA 0.871 56.688 55.803 0.024 0.000 0.855 103 Q CB 0.271 29.023 28.738 0.024 0.000 0.918 103 Q HN 0.365 nan 8.270 nan 0.000 0.444 104 V N 2.218 122.155 119.914 0.038 0.000 2.409 104 V HA 0.160 4.281 4.120 0.002 0.000 0.290 104 V C -0.015 176.112 176.094 0.056 0.000 1.017 104 V CA -0.701 61.629 62.300 0.049 0.000 0.841 104 V CB 1.544 33.398 31.823 0.051 0.000 1.003 104 V HN 0.197 nan 8.190 nan 0.000 0.426 105 S N 5.001 120.739 115.700 0.063 0.000 2.603 105 S HA 0.590 5.061 4.470 0.002 0.000 0.268 105 S C -0.521 174.141 174.600 0.104 0.000 1.317 105 S CA -0.751 57.492 58.200 0.072 0.000 1.012 105 S CB 1.188 64.437 63.200 0.083 0.000 0.926 105 S HN 0.657 nan 8.310 nan 0.000 0.539 106 Q N 0.640 120.520 119.800 0.133 0.000 2.356 106 Q HA 0.575 4.916 4.340 0.002 0.000 0.270 106 Q C -1.533 174.609 176.000 0.236 0.000 1.058 106 Q CA -0.749 55.173 55.803 0.199 0.000 0.802 106 Q CB 2.116 31.040 28.738 0.310 0.000 1.303 106 Q HN 0.659 nan 8.270 nan 0.000 0.444 107 L N 3.012 124.320 121.223 0.142 0.000 2.362 107 L HA 0.601 4.942 4.340 0.002 0.000 0.275 107 L C -1.314 175.490 176.870 -0.111 0.000 0.998 107 L CA -0.427 54.431 54.840 0.031 0.000 0.820 107 L CB 1.476 43.536 42.059 0.001 0.000 1.270 107 L HN 0.615 nan 8.230 nan 0.000 0.415 108 I N 4.653 125.109 120.570 -0.189 0.000 2.509 108 I HA 0.409 4.580 4.170 0.002 0.000 0.293 108 I C -1.163 174.733 176.117 -0.368 0.000 1.020 108 I CA -0.448 60.703 61.300 -0.247 0.000 1.088 108 I CB 1.758 39.569 38.000 -0.315 0.000 1.267 108 I HN 0.415 nan 8.210 nan 0.000 0.430 109 F N 4.211 124.141 119.950 -0.033 0.000 2.469 109 F HA 0.538 5.066 4.527 0.002 0.000 0.332 109 F C 0.116 175.905 175.800 -0.018 0.000 1.103 109 F CA -0.611 57.369 58.000 -0.032 0.000 0.979 109 F CB 1.447 40.393 39.000 -0.090 0.000 1.137 109 F HN 0.273 nan 8.300 nan 0.000 0.463 110 Q N 1.747 121.668 119.800 0.201 0.000 2.331 110 Q HA 0.355 4.696 4.340 0.002 0.000 0.272 110 Q C -0.474 175.648 176.000 0.204 0.000 1.062 110 Q CA -0.681 55.219 55.803 0.161 0.000 0.806 110 Q CB 2.566 31.383 28.738 0.131 0.000 1.312 110 Q HN 0.821 nan 8.270 nan 0.000 0.431 111 T N -0.861 113.778 114.554 0.142 0.000 2.927 111 T HA 0.868 5.219 4.350 0.002 0.000 0.281 111 T C -0.126 174.712 174.700 0.230 0.000 0.998 111 T CA -0.428 61.712 62.100 0.066 0.000 1.019 111 T CB 0.626 69.481 68.868 -0.023 0.000 1.061 111 T HN 0.435 nan 8.240 nan 0.000 0.518 112 F N -1.339 118.657 119.950 0.076 0.000 2.693 112 F HA 0.715 5.243 4.527 0.002 0.000 0.309 112 F C -1.419 174.480 175.800 0.165 0.000 1.129 112 F CA -1.497 56.562 58.000 0.099 0.000 0.948 112 F CB 0.826 39.877 39.000 0.086 0.000 1.315 112 F HN 0.529 nan 8.300 nan 0.000 0.447 113 N N 0.584 119.484 118.700 0.333 0.000 2.405 113 N HA 0.705 5.447 4.740 0.002 0.000 0.299 113 N C -1.767 173.998 175.510 0.424 0.000 1.075 113 N CA -0.620 52.576 53.050 0.245 0.000 0.884 113 N CB 1.788 40.349 38.487 0.125 0.000 1.194 113 N HN 0.752 nan 8.380 nan 0.000 0.491 114 Y N -2.128 118.286 120.300 0.189 0.000 2.624 114 Y HA 0.641 5.192 4.550 0.002 0.000 0.334 114 Y C -1.318 174.657 175.900 0.126 0.000 1.155 114 Y CA -1.211 57.001 58.100 0.186 0.000 1.046 114 Y CB 0.736 39.365 38.460 0.281 0.000 1.316 114 Y HN 0.268 nan 8.280 nan 0.000 0.457 115 S N 2.557 118.335 115.700 0.130 0.000 2.480 115 S HA 0.519 4.990 4.470 0.002 0.000 0.286 115 S C -0.240 174.443 174.600 0.138 0.000 1.180 115 S CA -0.689 57.531 58.200 0.034 0.000 1.075 115 S CB 0.445 63.678 63.200 0.055 0.000 0.996 115 S HN 0.572 nan 8.310 nan 0.000 0.487 116 I N 3.304 123.904 120.570 0.050 0.000 2.517 116 I HA 0.019 4.190 4.170 0.002 0.000 0.285 116 I C 0.392 176.571 176.117 0.103 0.000 1.106 116 I CA 0.022 61.400 61.300 0.129 0.000 1.402 116 I CB 0.398 38.441 38.000 0.073 0.000 1.399 116 I HN 0.536 nan 8.210 nan 0.000 0.535 117 Q N 6.886 126.761 119.800 0.125 0.000 2.295 117 Q HA 0.127 4.469 4.340 0.002 0.000 0.259 117 Q C 0.649 176.711 176.000 0.103 0.000 0.976 117 Q CA -0.188 55.668 55.803 0.088 0.000 0.923 117 Q CB 0.923 29.717 28.738 0.093 0.000 1.185 117 Q HN 0.525 nan 8.270 nan 0.000 0.410 118 K N 0.343 120.810 120.400 0.111 0.000 2.360 118 K HA 0.134 4.456 4.320 0.002 0.000 0.196 118 K C -0.261 176.475 176.600 0.227 0.000 1.049 118 K CA -0.213 56.161 56.287 0.146 0.000 1.049 118 K CB 0.425 32.996 32.500 0.119 0.000 0.881 118 K HN 0.454 nan 8.250 nan 0.000 0.542 119 H N 3.406 122.509 119.070 0.054 0.000 2.928 119 H HA 0.155 4.712 4.556 0.002 0.000 0.338 119 H C -2.327 173.039 175.328 0.063 0.000 1.047 119 H CA -1.515 54.565 56.048 0.054 0.000 1.435 119 H CB 0.081 29.874 29.762 0.052 0.000 1.428 119 H HN 0.061 nan 8.280 nan 0.000 0.590 120 P HA 0.010 nan 4.420 nan 0.000 0.272 120 P C -0.372 177.005 177.300 0.128 0.000 1.223 120 P CA -0.303 62.868 63.100 0.119 0.000 0.784 120 P CB 0.826 32.581 31.700 0.092 0.000 0.923 121 V N 3.827 123.816 119.914 0.125 0.000 2.567 121 V HA 0.295 4.416 4.120 0.002 0.000 0.289 121 V C 0.124 176.283 176.094 0.108 0.000 1.049 121 V CA -0.476 61.892 62.300 0.113 0.000 0.969 121 V CB 0.555 32.442 31.823 0.107 0.000 0.995 121 V HN 0.412 nan 8.190 nan 0.000 0.471 122 R N 6.141 126.693 120.500 0.088 0.000 2.294 122 R HA 0.627 4.968 4.340 0.002 0.000 0.319 122 R C -1.052 175.281 176.300 0.057 0.000 0.984 122 R CA -0.374 55.771 56.100 0.075 0.000 0.861 122 R CB 1.218 31.551 30.300 0.056 0.000 1.104 122 R HN 0.620 nan 8.270 nan 0.000 0.451 123 L N 4.670 125.929 121.223 0.060 0.000 2.334 123 L HA 0.646 4.987 4.340 0.002 0.000 0.273 123 L C -0.206 176.668 176.870 0.006 0.000 1.013 123 L CA -1.220 53.636 54.840 0.027 0.000 0.816 123 L CB 1.629 43.712 42.059 0.040 0.000 1.278 123 L HN 0.569 nan 8.230 nan 0.000 0.431 124 I N -1.854 118.692 120.570 -0.040 0.000 2.646 124 I HA 0.553 4.724 4.170 0.002 0.000 0.299 124 I C -0.207 175.851 176.117 -0.098 0.000 1.036 124 I CA -0.458 60.806 61.300 -0.058 0.000 1.074 124 I CB 2.099 40.057 38.000 -0.070 0.000 1.258 124 I HN 0.306 nan 8.210 nan 0.000 0.430 125 S N 5.049 120.707 115.700 -0.070 0.000 2.545 125 S HA 0.522 4.993 4.470 0.002 0.000 0.275 125 S C 0.065 174.542 174.600 -0.205 0.000 1.299 125 S CA -0.488 57.680 58.200 -0.053 0.000 1.048 125 S CB 0.569 63.745 63.200 -0.040 0.000 0.938 125 S HN 0.360 nan 8.310 nan 0.000 0.496 126 I N 4.230 124.598 120.570 -0.337 0.000 2.472 126 I HA 0.116 4.287 4.170 0.002 0.000 0.290 126 I C 1.629 177.517 176.117 -0.382 0.000 1.016 126 I CA -0.263 60.708 61.300 -0.547 0.000 1.348 126 I CB 0.941 38.318 38.000 -1.037 0.000 1.417 126 I HN 0.743 nan 8.210 nan 0.000 0.521 127 N N 5.622 124.139 118.700 -0.304 0.000 2.333 127 N HA -0.136 4.605 4.740 0.002 0.000 0.178 127 N C 0.341 175.864 175.510 0.022 0.000 1.018 127 N CA 0.305 53.294 53.050 -0.103 0.000 0.882 127 N CB -0.294 38.196 38.487 0.004 0.000 0.984 127 N HN 0.643 nan 8.380 nan 0.000 0.434 128 W N 1.622 122.956 121.300 0.056 0.000 2.202 128 W HA 0.626 5.287 4.660 0.002 0.000 0.332 128 W C -0.487 176.093 176.519 0.102 0.000 1.263 128 W CA -1.105 56.282 57.345 0.070 0.000 1.223 128 W CB 0.354 29.862 29.460 0.080 0.000 1.128 128 W HN -0.225 nan 8.180 nan 0.000 0.573 129 L N 3.633 125.032 121.223 0.293 0.000 2.334 129 L HA 0.616 4.957 4.340 0.002 0.000 0.270 129 L C 0.393 177.376 176.870 0.188 0.000 1.018 129 L CA -1.471 53.477 54.840 0.180 0.000 0.811 129 L CB 1.404 43.527 42.059 0.107 0.000 1.271 129 L HN 0.502 nan 8.230 nan 0.000 0.443 130 R N 0.341 120.878 120.500 0.062 0.000 2.460 130 R HA 0.258 4.599 4.340 0.002 0.000 0.303 130 R C -1.010 175.309 176.300 0.032 0.000 0.968 130 R CA -0.884 55.202 56.100 -0.024 0.000 0.889 130 R CB 1.601 31.612 30.300 -0.482 0.000 1.123 130 R HN 0.442 nan 8.270 nan 0.000 0.455 131 D N 2.826 123.293 120.400 0.112 0.000 2.343 131 D HA -0.024 4.617 4.640 0.002 0.000 0.255 131 D C 0.875 177.241 176.300 0.110 0.000 1.187 131 D CA 0.029 54.086 54.000 0.095 0.000 0.875 131 D CB 1.115 41.971 40.800 0.094 0.000 1.136 131 D HN 0.538 nan 8.370 nan 0.000 0.469 132 K N 2.862 123.302 120.400 0.066 0.000 2.360 132 K HA -0.121 4.200 4.320 0.002 0.000 0.201 132 K C 1.205 177.847 176.600 0.070 0.000 1.046 132 K CA 1.139 57.464 56.287 0.063 0.000 0.940 132 K CB 0.027 32.552 32.500 0.042 0.000 0.748 132 K HN 0.222 nan 8.250 nan 0.000 0.465 133 A N 1.588 124.445 122.820 0.062 0.000 2.208 133 A HA -0.023 4.298 4.320 0.002 0.000 0.209 133 A C 0.606 178.212 177.584 0.037 0.000 1.161 133 A CA -0.085 51.976 52.037 0.040 0.000 0.782 133 A CB -0.339 18.677 19.000 0.027 0.000 0.816 133 A HN 0.361 nan 8.150 nan 0.000 0.477 134 N N 1.158 119.903 118.700 0.074 0.000 2.420 134 N HA 0.131 4.873 4.740 0.002 0.000 0.262 134 N C -1.764 173.721 175.510 -0.042 0.000 1.144 134 N CA -1.910 51.151 53.050 0.018 0.000 0.952 134 N CB 1.283 39.810 38.487 0.066 0.000 1.081 134 N HN 0.065 nan 8.380 nan 0.000 0.480 135 P HA -0.109 nan 4.420 nan 0.000 0.226 135 P C 1.642 178.852 177.300 -0.151 0.000 1.153 135 P CA 0.251 63.299 63.100 -0.087 0.000 0.777 135 P CB 0.524 32.177 31.700 -0.079 0.000 0.794 136 L N -1.201 119.849 121.223 -0.288 0.000 2.129 136 L HA -0.173 4.169 4.340 0.002 0.000 0.212 136 L C 2.112 178.771 176.870 -0.351 0.000 1.087 136 L CA 1.996 56.603 54.840 -0.387 0.000 0.757 136 L CB -1.535 40.168 42.059 -0.594 0.000 0.896 136 L HN 0.035 nan 8.230 nan 0.000 0.434 137 Y N -0.515 119.742 120.300 -0.072 0.000 2.529 137 Y HA -0.032 4.520 4.550 0.002 0.000 0.290 137 Y C 2.178 178.035 175.900 -0.072 0.000 1.177 137 Y CA 0.205 58.249 58.100 -0.093 0.000 1.305 137 Y CB -0.265 38.130 38.460 -0.108 0.000 1.047 137 Y HN 0.344 nan 8.280 nan 0.000 0.522 138 Q N -0.266 119.552 119.800 0.030 0.000 2.219 138 Q HA 0.291 4.632 4.340 0.002 0.000 0.209 138 Q C -0.126 175.849 176.000 -0.041 0.000 0.854 138 Q CA 0.068 55.868 55.803 -0.005 0.000 0.960 138 Q CB 0.738 29.466 28.738 -0.017 0.000 1.116 138 Q HN 0.367 nan 8.270 nan 0.000 0.500 142 V N -0.806 119.192 119.914 0.140 0.000 3.444 142 V HA 0.260 4.382 4.120 0.002 0.000 0.271 142 V C 0.619 176.780 176.094 0.112 0.000 1.188 142 V CA 0.893 63.213 62.300 0.032 0.000 1.168 142 V CB -1.364 30.407 31.823 -0.086 0.000 0.810 142 V HN 0.698 nan 8.190 nan 0.000 0.500 143 N N 0.591 119.416 118.700 0.208 0.000 3.303 143 N HA 0.159 4.901 4.740 0.002 0.000 0.304 143 N C -0.398 175.274 175.510 0.270 0.000 1.302 143 N CA 0.017 53.162 53.050 0.159 0.000 1.213 143 N CB 0.176 38.691 38.487 0.047 0.000 1.481 143 N HN 0.495 nan 8.380 nan 0.000 0.546 144 Y N 0.268 120.582 120.300 0.023 0.000 2.493 144 Y HA 0.098 4.650 4.550 0.002 0.000 0.275 144 Y C 1.601 177.537 175.900 0.060 0.000 1.183 144 Y CA -0.413 57.718 58.100 0.053 0.000 1.258 144 Y CB 0.197 38.684 38.460 0.045 0.000 1.108 144 Y HN 0.274 nan 8.280 nan 0.000 0.521 145 L N 0.649 121.949 121.223 0.128 0.000 2.079 145 L HA -0.217 4.124 4.340 0.002 0.000 0.210 145 L C 2.306 179.236 176.870 0.100 0.000 1.081 145 L CA 1.957 56.853 54.840 0.092 0.000 0.752 145 L CB -0.573 41.517 42.059 0.050 0.000 0.896 145 L HN 0.329 nan 8.230 nan 0.000 0.433 146 E N -0.770 119.477 120.200 0.078 0.000 2.058 146 E HA -0.278 4.073 4.350 0.002 0.000 0.194 146 E C 2.078 178.860 176.600 0.303 0.000 0.997 146 E CA 1.350 57.844 56.400 0.156 0.000 0.801 146 E CB -0.166 29.606 29.700 0.119 0.000 0.746 146 E HN 0.613 nan 8.360 nan 0.000 0.450 147 A N 0.918 123.832 122.820 0.156 0.000 1.902 147 A HA -0.160 4.161 4.320 0.002 0.000 0.217 147 A C 2.165 179.901 177.584 0.253 0.000 1.181 147 A CA 1.339 53.512 52.037 0.227 0.000 0.623 147 A CB -0.602 18.417 19.000 0.031 0.000 0.818 147 A HN 0.331 nan 8.150 nan 0.000 0.443 148 I N -0.299 120.392 120.570 0.202 0.000 2.163 148 I HA -0.284 3.888 4.170 0.002 0.000 0.243 148 I C 2.338 178.557 176.117 0.171 0.000 1.085 148 I CA 1.496 62.895 61.300 0.165 0.000 1.347 148 I CB -0.359 37.717 38.000 0.126 0.000 1.044 148 I HN 0.313 nan 8.210 nan 0.000 0.408 149 I N 0.712 121.401 120.570 0.199 0.000 2.163 149 I HA -0.313 3.858 4.170 0.002 0.000 0.243 149 I C 2.813 179.101 176.117 0.286 0.000 1.085 149 I CA 1.461 62.892 61.300 0.218 0.000 1.347 149 I CB -0.541 37.579 38.000 0.200 0.000 1.044 149 I HN 0.205 nan 8.210 nan 0.000 0.408 150 A N 0.097 123.150 122.820 0.390 0.000 1.902 150 A HA -0.304 4.017 4.320 0.002 0.000 0.217 150 A C 2.303 179.939 177.584 0.086 0.000 1.181 150 A CA 2.063 54.242 52.037 0.237 0.000 0.623 150 A CB -0.761 18.390 19.000 0.252 0.000 0.818 150 A HN 0.517 nan 8.150 nan 0.000 0.443 151 Q N -0.525 119.348 119.800 0.123 0.000 2.079 151 Q HA -0.160 4.181 4.340 0.002 0.000 0.200 151 Q C 2.252 178.292 176.000 0.066 0.000 0.974 151 Q CA 1.470 57.319 55.803 0.077 0.000 0.840 151 Q CB -0.123 28.675 28.738 0.099 0.000 0.898 151 Q HN 0.650 nan 8.270 nan 0.000 0.430 152 R N -0.123 120.428 120.500 0.086 0.000 2.105 152 R HA -0.178 4.163 4.340 0.002 0.000 0.239 152 R C 2.372 178.709 176.300 0.061 0.000 1.135 152 R CA 1.759 57.902 56.100 0.071 0.000 0.967 152 R CB -0.172 30.175 30.300 0.079 0.000 0.861 152 R HN 0.486 nan 8.270 nan 0.000 0.442 153 Q N -0.024 119.818 119.800 0.071 0.000 2.079 153 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 153 Q C 2.285 178.295 176.000 0.017 0.000 0.974 153 Q CA 1.339 57.173 55.803 0.051 0.000 0.840 153 Q CB -0.134 28.642 28.738 0.062 0.000 0.898 153 Q HN 0.350 nan 8.270 nan 0.000 0.430 154 A N 1.320 124.139 122.820 -0.002 0.000 1.873 154 A HA -0.225 4.096 4.320 0.002 0.000 0.218 154 A C 2.056 179.645 177.584 0.008 0.000 1.193 154 A CA 1.465 53.494 52.037 -0.013 0.000 0.629 154 A CB -0.833 18.151 19.000 -0.026 0.000 0.826 154 A HN 0.319 nan 8.150 nan 0.000 0.447 155 I N -0.275 120.308 120.570 0.021 0.000 2.208 155 I HA -0.306 3.865 4.170 0.002 0.000 0.245 155 I C 2.921 179.053 176.117 0.025 0.000 1.097 155 I CA 1.071 62.387 61.300 0.027 0.000 1.363 155 I CB -0.288 37.732 38.000 0.034 0.000 1.051 155 I HN 0.380 nan 8.210 nan 0.000 0.413 156 A N 0.341 123.176 122.820 0.026 0.000 1.972 156 A HA -0.139 4.183 4.320 0.002 0.000 0.219 156 A C 2.047 179.642 177.584 0.018 0.000 1.169 156 A CA 1.840 53.892 52.037 0.024 0.000 0.635 156 A CB -0.762 18.255 19.000 0.029 0.000 0.810 156 A HN 0.405 nan 8.150 nan 0.000 0.446 157 V N -4.270 115.651 119.914 0.013 0.000 3.342 157 V HA 0.588 4.710 4.120 0.002 0.000 0.322 157 V C 1.110 177.208 176.094 0.007 0.000 1.370 157 V CA 0.590 62.894 62.300 0.007 0.000 1.170 157 V CB -0.792 31.030 31.823 -0.002 0.000 1.101 157 V HN 1.421 nan 8.190 nan 0.000 0.442 158 G N -0.508 108.300 108.800 0.013 0.000 2.175 158 G HA2 -0.063 3.898 3.960 0.002 0.000 0.244 158 G HA3 -0.063 3.898 3.960 0.002 0.000 0.244 158 G C 0.406 175.318 174.900 0.020 0.000 0.982 158 G CA 0.199 45.309 45.100 0.016 0.000 0.641 158 G HN 1.564 nan 8.290 nan 0.000 0.527 159 A N -0.556 122.274 122.820 0.017 0.000 2.298 159 A HA 0.754 5.075 4.320 0.002 0.000 0.302 159 A C 0.943 178.544 177.584 0.028 0.000 1.177 159 A CA 0.557 52.606 52.037 0.020 0.000 0.912 159 A CB 0.670 19.674 19.000 0.006 0.000 1.331 159 A HN 0.043 nan 8.150 nan 0.000 0.504 160 D N -1.350 119.071 120.400 0.034 0.000 2.431 160 D HA 0.160 4.801 4.640 0.002 0.000 0.227 160 D C -0.566 175.755 176.300 0.036 0.000 1.030 160 D CA 0.718 54.744 54.000 0.043 0.000 0.897 160 D CB 0.571 41.407 40.800 0.061 0.000 1.058 160 D HN 0.516 nan 8.370 nan 0.000 0.500 161 D N -0.920 119.491 120.400 0.019 0.000 2.615 161 D HA 0.554 5.195 4.640 0.002 0.000 0.267 161 D C -1.650 174.615 176.300 -0.057 0.000 1.236 161 D CA -0.645 53.357 54.000 0.004 0.000 0.839 161 D CB 2.107 42.926 40.800 0.032 0.000 1.380 161 D HN -0.049 nan 8.370 nan 0.000 0.433 162 A N 0.833 123.576 122.820 -0.128 0.000 2.350 162 A HA 0.708 5.029 4.320 0.002 0.000 0.324 162 A C -1.550 175.776 177.584 -0.429 0.000 1.118 162 A CA -0.564 51.285 52.037 -0.314 0.000 0.783 162 A CB 1.207 19.929 19.000 -0.464 0.000 1.236 162 A HN 0.393 nan 8.150 nan 0.000 0.457 163 L N 2.045 122.995 121.223 -0.455 0.000 2.313 163 L HA 0.760 5.101 4.340 0.002 0.000 0.283 163 L C -1.441 175.112 176.870 -0.528 0.000 1.013 163 L CA -0.277 54.329 54.840 -0.389 0.000 0.816 163 L CB 0.624 42.570 42.059 -0.188 0.000 1.236 163 L HN 0.572 nan 8.230 nan 0.000 0.419 164 F N 4.433 124.232 119.950 -0.252 0.000 2.397 164 F HA 0.584 5.112 4.527 0.002 0.000 0.331 164 F C -0.287 175.270 175.800 -0.405 0.000 1.090 164 F CA -0.183 57.670 58.000 -0.245 0.000 1.065 164 F CB 1.074 39.909 39.000 -0.275 0.000 1.184 164 F HN 0.224 nan 8.300 nan 0.000 0.499 165 F N 0.904 120.851 119.950 -0.004 0.000 2.538 165 F HA 0.393 4.921 4.527 0.002 0.000 0.325 165 F C 0.130 175.902 175.800 -0.045 0.000 1.066 165 F CA -1.146 56.833 58.000 -0.035 0.000 0.946 165 F CB 1.308 40.270 39.000 -0.062 0.000 1.199 165 F HN 0.466 nan 8.300 nan 0.000 0.473 166 N N -1.671 117.097 118.700 0.113 0.000 2.405 166 N HA 0.174 4.916 4.740 0.002 0.000 0.269 166 N C 0.604 176.142 175.510 0.047 0.000 1.249 166 N CA -0.173 52.903 53.050 0.044 0.000 0.974 166 N CB -0.079 38.420 38.487 0.020 0.000 1.204 166 N HN 0.619 nan 8.380 nan 0.000 0.565 167 T N -3.936 110.632 114.554 0.024 0.000 3.163 167 T HA 0.018 4.369 4.350 0.002 0.000 0.260 167 T C 0.439 175.114 174.700 -0.041 0.000 1.156 167 T CA 0.738 62.842 62.100 0.007 0.000 1.072 167 T CB -0.521 68.361 68.868 0.023 0.000 0.937 167 T HN 0.656 nan 8.240 nan 0.000 0.528 168 E N 1.078 121.226 120.200 -0.085 0.000 2.444 168 E HA 0.207 4.558 4.350 0.002 0.000 0.191 168 E C -0.142 176.204 176.600 -0.425 0.000 1.041 168 E CA -0.419 55.845 56.400 -0.226 0.000 0.883 168 E CB -0.201 29.375 29.700 -0.206 0.000 1.024 168 E HN 0.608 nan 8.360 nan 0.000 0.470 169 N N 0.671 119.255 118.700 -0.195 0.000 2.725 169 N HA -0.201 4.540 4.740 0.002 0.000 0.249 169 N C -1.032 174.488 175.510 0.017 0.000 1.103 169 N CA 0.493 53.486 53.050 -0.095 0.000 0.707 169 N CB -1.426 36.975 38.487 -0.143 0.000 1.043 169 N HN 0.411 nan 8.380 nan 0.000 0.553 170 H N -0.975 118.199 119.070 0.174 0.000 2.472 170 H HA 0.497 5.054 4.556 0.002 0.000 0.338 170 H C -0.066 175.280 175.328 0.030 0.000 1.133 170 H CA -1.139 54.979 56.048 0.117 0.000 1.216 170 H CB 1.592 31.366 29.762 0.019 0.000 1.497 170 H HN -0.024 nan 8.280 nan 0.000 0.500 171 V N 3.114 123.005 119.914 -0.038 0.000 2.740 171 V HA -0.034 4.087 4.120 0.002 0.000 0.303 171 V C 0.884 176.780 176.094 -0.329 0.000 1.054 171 V CA 1.107 63.050 62.300 -0.594 0.000 1.106 171 V CB 1.005 32.436 31.823 -0.653 0.000 0.957 171 V HN 1.116 nan 8.190 nan 0.000 0.486 172 T N 3.038 117.377 114.554 -0.358 0.000 3.571 172 T HA 0.412 4.763 4.350 0.002 0.000 0.217 172 T C 0.249 174.833 174.700 -0.193 0.000 0.925 172 T CA 0.395 62.368 62.100 -0.212 0.000 1.376 172 T CB 0.141 68.906 68.868 -0.171 0.000 1.375 172 T HN 0.870 nan 8.240 nan 0.000 0.404 173 E N 0.421 120.542 120.200 -0.131 0.000 2.442 173 E HA 0.471 4.823 4.350 0.002 0.000 0.278 173 E C -0.776 175.858 176.600 0.057 0.000 1.082 173 E CA -0.839 55.529 56.400 -0.055 0.000 0.861 173 E CB 0.932 30.618 29.700 -0.022 0.000 1.462 173 E HN 0.473 nan 8.360 nan 0.000 0.458 174 T N -2.309 112.290 114.554 0.076 0.000 2.891 174 T HA 0.195 4.547 4.350 0.002 0.000 0.294 174 T C 1.463 176.341 174.700 0.297 0.000 1.065 174 T CA 0.456 62.634 62.100 0.129 0.000 0.936 174 T CB 0.521 69.421 68.868 0.054 0.000 1.415 174 T HN 0.707 nan 8.240 nan 0.000 0.572 175 T N -2.230 112.499 114.554 0.292 0.000 3.007 175 T HA -0.069 4.282 4.350 0.002 0.000 0.270 175 T C 1.648 176.510 174.700 0.270 0.000 1.107 175 T CA 0.964 63.254 62.100 0.317 0.000 1.118 175 T CB -1.222 67.804 68.868 0.263 0.000 0.889 175 T HN 1.079 nan 8.240 nan 0.000 0.506 176 C N -0.483 118.954 119.300 0.228 0.000 3.855 176 C HA 0.883 5.345 4.460 0.002 0.000 0.293 176 C C 0.085 175.189 174.990 0.190 0.000 2.137 176 C CA -0.763 58.401 59.018 0.243 0.000 1.620 176 C CB -0.615 27.249 27.740 0.207 0.000 3.244 176 C HN 0.766 nan 8.230 nan 0.000 0.501 177 A N 1.033 123.945 122.820 0.154 0.000 2.604 177 A HA 0.719 5.040 4.320 0.002 0.000 0.295 177 A C -1.313 176.325 177.584 0.090 0.000 1.067 177 A CA -0.386 51.728 52.037 0.130 0.000 0.683 177 A CB 0.624 19.703 19.000 0.131 0.000 1.281 177 A HN 0.444 nan 8.150 nan 0.000 0.407 178 N N -0.366 118.388 118.700 0.090 0.000 2.483 178 N HA 0.564 5.305 4.740 0.002 0.000 0.269 178 N C -0.569 174.950 175.510 0.015 0.000 1.209 178 N CA -0.261 52.805 53.050 0.027 0.000 0.969 178 N CB 1.201 39.712 38.487 0.040 0.000 1.173 178 N HN 0.636 nan 8.380 nan 0.000 0.475 179 L N 1.503 122.645 121.223 -0.135 0.000 2.329 179 L HA 0.614 4.955 4.340 0.002 0.000 0.279 179 L C -1.580 175.045 176.870 -0.408 0.000 1.014 179 L CA -0.479 54.245 54.840 -0.194 0.000 0.814 179 L CB 0.650 42.582 42.059 -0.213 0.000 1.257 179 L HN 0.437 nan 8.230 nan 0.000 0.424 180 F N 4.333 123.948 119.950 -0.557 0.000 2.577 180 F HA 0.667 5.196 4.527 0.002 0.000 0.318 180 F C -0.505 174.927 175.800 -0.612 0.000 1.065 180 F CA -0.634 56.956 58.000 -0.683 0.000 0.929 180 F CB 2.084 40.319 39.000 -1.276 0.000 1.237 180 F HN 0.307 nan 8.300 nan 0.000 0.468 181 L N 0.660 121.781 121.223 -0.170 0.000 2.327 181 L HA 0.830 5.171 4.340 0.002 0.000 0.258 181 L C -1.377 175.525 176.870 0.053 0.000 1.024 181 L CA -0.977 53.798 54.840 -0.108 0.000 0.825 181 L CB 1.945 43.929 42.059 -0.124 0.000 1.386 181 L HN 0.465 nan 8.230 nan 0.000 0.417 182 I N 0.700 121.290 120.570 0.033 0.000 2.466 182 I HA 0.562 4.734 4.170 0.002 0.000 0.289 182 I C -0.849 175.313 176.117 0.076 0.000 1.026 182 I CA -0.257 61.062 61.300 0.032 0.000 1.078 182 I CB 1.993 39.867 38.000 -0.210 0.000 1.249 182 I HN 0.801 nan 8.210 nan 0.000 0.429 183 E N 5.991 126.305 120.200 0.189 0.000 2.263 183 E HA 0.229 4.581 4.350 0.002 0.000 0.268 183 E C -0.454 176.264 176.600 0.197 0.000 0.884 183 E CA -0.602 55.898 56.400 0.168 0.000 0.766 183 E CB 1.206 30.972 29.700 0.110 0.000 1.196 183 E HN 0.583 nan 8.360 nan 0.000 0.416 184 N N 4.270 123.064 118.700 0.156 0.000 2.714 184 N HA -0.235 4.506 4.740 0.002 0.000 0.252 184 N C -0.816 174.777 175.510 0.138 0.000 1.014 184 N CA 1.375 54.510 53.050 0.141 0.000 0.735 184 N CB -1.306 37.252 38.487 0.119 0.000 0.924 184 N HN 0.791 nan 8.380 nan 0.000 0.540 185 N N -2.091 116.708 118.700 0.164 0.000 2.753 185 N HA -0.231 4.510 4.740 0.002 0.000 0.251 185 N C -0.597 174.946 175.510 0.054 0.000 1.097 185 N CA 1.555 54.689 53.050 0.141 0.000 0.786 185 N CB -1.343 37.232 38.487 0.146 0.000 1.137 185 N HN 0.675 nan 8.380 nan 0.000 0.566 186 I N 0.729 121.321 120.570 0.037 0.000 2.474 186 I HA 0.336 4.507 4.170 0.002 0.000 0.294 186 I C 0.436 176.452 176.117 -0.168 0.000 1.005 186 I CA -0.736 60.505 61.300 -0.098 0.000 1.113 186 I CB 1.603 39.513 38.000 -0.151 0.000 1.289 186 I HN -0.148 nan 8.210 nan 0.000 0.436 187 L N 6.282 127.363 121.223 -0.236 0.000 2.312 187 L HA 0.403 4.745 4.340 0.002 0.000 0.281 187 L C -1.159 175.502 176.870 -0.349 0.000 1.070 187 L CA -0.205 54.570 54.840 -0.108 0.000 0.805 187 L CB 0.567 42.656 42.059 0.050 0.000 1.174 187 L HN 0.411 nan 8.230 nan 0.000 0.434 188 Y N 0.887 121.193 120.300 0.010 0.000 2.512 188 Y HA 0.639 5.190 4.550 0.002 0.000 0.348 188 Y C 0.163 175.937 175.900 -0.209 0.000 0.990 188 Y CA -0.730 57.324 58.100 -0.076 0.000 1.033 188 Y CB 2.517 40.923 38.460 -0.090 0.000 1.259 188 Y HN 0.406 nan 8.280 nan 0.000 0.461 189 T N 3.306 117.760 114.554 -0.166 0.000 2.932 189 T HA 0.458 4.809 4.350 0.002 0.000 0.318 189 T C -3.073 171.443 174.700 -0.307 0.000 1.265 189 T CA -2.048 59.768 62.100 -0.472 0.000 1.036 189 T CB 1.585 69.797 68.868 -1.092 0.000 1.209 189 T HN 0.171 nan 8.240 nan 0.000 0.484 190 P HA 0.198 nan 4.420 nan 0.000 0.267 190 P C -0.558 176.631 177.300 -0.185 0.000 1.200 190 P CA -0.111 62.860 63.100 -0.216 0.000 0.772 190 P CB 0.329 31.903 31.700 -0.211 0.000 0.855 191 R N 1.588 122.006 120.500 -0.136 0.000 2.641 191 R HA 0.116 4.457 4.340 0.002 0.000 0.269 191 R C 1.471 177.719 176.300 -0.087 0.000 1.074 191 R CA -0.717 55.322 56.100 -0.102 0.000 1.133 191 R CB -0.280 29.973 30.300 -0.079 0.000 1.029 191 R HN 0.270 nan 8.270 nan 0.000 0.488 192 V N -0.830 119.042 119.914 -0.069 0.000 2.324 192 V HA -0.282 3.839 4.120 0.002 0.000 0.250 192 V C 1.381 177.452 176.094 -0.040 0.000 1.060 192 V CA 1.880 64.148 62.300 -0.054 0.000 1.042 192 V CB -0.697 31.101 31.823 -0.043 0.000 0.650 192 V HN 0.755 nan 8.190 nan 0.000 0.450 193 E N 0.585 120.764 120.200 -0.035 0.000 2.409 193 E HA -0.106 4.245 4.350 0.002 0.000 0.198 193 E C 1.640 178.234 176.600 -0.010 0.000 1.024 193 E CA 1.019 57.408 56.400 -0.019 0.000 0.861 193 E CB -0.361 29.329 29.700 -0.017 0.000 0.788 193 E HN 0.667 nan 8.360 nan 0.000 0.521 194 D N -0.164 120.222 120.400 -0.024 0.000 2.371 194 D HA 0.016 4.657 4.640 0.002 0.000 0.221 194 D C 0.801 177.094 176.300 -0.011 0.000 0.986 194 D CA 0.992 54.987 54.000 -0.008 0.000 0.899 194 D CB 0.283 41.063 40.800 -0.035 0.000 0.902 194 D HN 0.272 nan 8.370 nan 0.000 0.530 195 G N 1.545 110.338 108.800 -0.012 0.000 2.356 195 G HA2 -0.195 3.766 3.960 0.002 0.000 0.233 195 G HA3 -0.195 3.766 3.960 0.002 0.000 0.233 195 G C 0.151 175.042 174.900 -0.014 0.000 1.105 195 G CA 0.145 45.249 45.100 0.007 0.000 0.861 195 G HN 0.425 nan 8.290 nan 0.000 0.493 196 I N -2.476 118.078 120.570 -0.028 0.000 2.863 196 I HA 0.800 4.972 4.170 0.002 0.000 0.311 196 I C 0.420 176.530 176.117 -0.013 0.000 1.026 196 I CA -1.794 59.482 61.300 -0.040 0.000 1.077 196 I CB 1.631 39.586 38.000 -0.074 0.000 1.262 196 I HN -0.011 nan 8.210 nan 0.000 0.461 197 L N 5.040 126.261 121.223 -0.003 0.000 2.418 197 L HA 0.355 4.697 4.340 0.002 0.000 0.274 197 L C -2.098 174.762 176.870 -0.017 0.000 1.135 197 L CA -1.454 53.387 54.840 0.002 0.000 0.870 197 L CB 0.567 42.646 42.059 0.034 0.000 1.154 197 L HN 0.550 nan 8.230 nan 0.000 0.462 198 P HA 0.104 nan 4.420 nan 0.000 0.263 198 P C 0.235 177.517 177.300 -0.030 0.000 1.601 198 P CA -0.252 62.827 63.100 -0.036 0.000 1.161 198 P CB 0.010 31.682 31.700 -0.046 0.000 1.730 199 G N 2.501 111.297 108.800 -0.006 0.000 2.491 199 G HA2 0.081 4.042 3.960 0.002 0.000 0.238 199 G HA3 0.081 4.042 3.960 0.002 0.000 0.238 199 G C 1.105 175.996 174.900 -0.015 0.000 1.277 199 G CA -0.581 44.525 45.100 0.010 0.000 0.851 199 G HN 0.320 nan 8.290 nan 0.000 0.573 200 I N 0.860 121.400 120.570 -0.050 0.000 2.252 200 I HA -0.159 4.013 4.170 0.002 0.000 0.245 200 I C 2.888 178.939 176.117 -0.111 0.000 1.102 200 I CA 1.401 62.629 61.300 -0.120 0.000 1.385 200 I CB -0.158 37.697 38.000 -0.240 0.000 1.064 200 I HN 0.514 nan 8.210 nan 0.000 0.414 201 T N 0.297 114.826 114.554 -0.041 0.000 2.777 201 T HA -0.188 4.164 4.350 0.002 0.000 0.266 201 T C 1.974 176.699 174.700 0.041 0.000 1.040 201 T CA 1.139 63.224 62.100 -0.024 0.000 1.141 201 T CB -0.314 68.582 68.868 0.046 0.000 0.868 201 T HN 0.310 nan 8.240 nan 0.000 0.444 202 R N 1.370 121.949 120.500 0.133 0.000 2.094 202 R HA -0.158 4.183 4.340 0.002 0.000 0.239 202 R C 2.571 178.979 176.300 0.180 0.000 1.137 202 R CA 1.825 58.093 56.100 0.279 0.000 0.943 202 R CB -0.615 29.814 30.300 0.216 0.000 0.850 202 R HN 0.373 nan 8.270 nan 0.000 0.433 203 A N 1.042 123.898 122.820 0.060 0.000 1.902 203 A HA -0.171 4.150 4.320 0.002 0.000 0.217 203 A C 2.250 179.825 177.584 -0.015 0.000 1.181 203 A CA 1.623 53.669 52.037 0.015 0.000 0.623 203 A CB -0.475 18.508 19.000 -0.028 0.000 0.818 203 A HN 0.429 nan 8.150 nan 0.000 0.443 204 R N -0.673 119.785 120.500 -0.070 0.000 2.081 204 R HA -0.022 4.319 4.340 0.002 0.000 0.235 204 R C 2.084 178.381 176.300 -0.005 0.000 1.131 204 R CA 1.423 57.452 56.100 -0.119 0.000 0.960 204 R CB -0.495 29.669 30.300 -0.227 0.000 0.856 204 R HN 0.504 nan 8.270 nan 0.000 0.436 205 L N 0.355 121.611 121.223 0.054 0.000 2.017 205 L HA -0.187 4.155 4.340 0.002 0.000 0.208 205 L C 2.349 179.278 176.870 0.098 0.000 1.073 205 L CA 1.280 56.164 54.840 0.072 0.000 0.745 205 L CB -0.361 41.637 42.059 -0.102 0.000 0.894 205 L HN 0.186 nan 8.230 nan 0.000 0.432 206 I N -1.047 119.596 120.570 0.121 0.000 2.208 206 I HA -0.348 3.823 4.170 0.002 0.000 0.245 206 I C 2.843 179.000 176.117 0.068 0.000 1.097 206 I CA 1.468 62.839 61.300 0.118 0.000 1.363 206 I CB -0.339 37.730 38.000 0.116 0.000 1.051 206 I HN 0.228 nan 8.210 nan 0.000 0.413 207 S N -0.122 115.587 115.700 0.016 0.000 2.356 207 S HA -0.239 4.232 4.470 0.002 0.000 0.223 207 S C 2.188 176.788 174.600 -0.000 0.000 1.032 207 S CA 1.359 59.540 58.200 -0.032 0.000 1.005 207 S CB -0.374 62.759 63.200 -0.112 0.000 0.867 207 S HN 0.417 nan 8.310 nan 0.000 0.449 208 H N 0.258 119.376 119.070 0.079 0.000 2.353 208 H HA -0.106 4.451 4.556 0.002 0.000 0.298 208 H C 2.562 177.991 175.328 0.169 0.000 1.103 208 H CA 1.639 57.768 56.048 0.136 0.000 1.293 208 H CB -1.006 28.787 29.762 0.051 0.000 1.372 208 H HN 0.463 nan 8.280 nan 0.000 0.501 209 C N 0.678 120.103 119.300 0.208 0.000 2.429 209 C HA -0.118 4.343 4.460 0.002 0.000 0.277 209 C C 2.853 177.925 174.990 0.137 0.000 1.262 209 C CA 0.723 59.830 59.018 0.148 0.000 1.733 209 C CB -0.776 27.021 27.740 0.094 0.000 2.010 209 C HN 0.602 nan 8.230 nan 0.000 0.483 210 Q N 0.164 120.024 119.800 0.101 0.000 2.084 210 Q HA -0.243 4.099 4.340 0.002 0.000 0.202 210 Q C 2.285 178.320 176.000 0.059 0.000 0.978 210 Q CA 1.602 57.443 55.803 0.062 0.000 0.844 210 Q CB -0.211 28.549 28.738 0.035 0.000 0.898 210 Q HN 0.714 nan 8.270 nan 0.000 0.426 211 Q N -0.545 119.303 119.800 0.080 0.000 2.124 211 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 211 Q C 1.319 177.277 176.000 -0.070 0.000 0.977 211 Q CA 0.936 56.746 55.803 0.013 0.000 0.850 211 Q CB 0.107 28.866 28.738 0.036 0.000 0.901 211 Q HN 0.524 nan 8.270 nan 0.000 0.429 212 H N -0.106 119.001 119.070 0.062 0.000 2.526 212 H HA 0.119 4.676 4.556 0.002 0.000 0.274 212 H C 0.071 175.418 175.328 0.032 0.000 0.999 212 H CA 0.067 56.146 56.048 0.051 0.000 1.157 212 H CB 0.315 30.114 29.762 0.061 0.000 1.407 212 H HN -0.055 nan 8.280 nan 0.000 0.568 216 V N 5.404 125.267 119.914 -0.083 0.000 2.623 216 V HA 0.745 4.866 4.120 0.002 0.000 0.304 216 V C -1.739 174.280 176.094 -0.126 0.000 1.054 216 V CA -0.268 61.977 62.300 -0.092 0.000 0.882 216 V CB 1.882 33.722 31.823 0.028 0.000 1.002 216 V HN 0.865 nan 8.190 nan 0.000 0.424 217 Q N 4.700 124.369 119.800 -0.218 0.000 2.325 217 Q HA 0.477 4.819 4.340 0.002 0.000 0.270 217 Q C -0.888 175.075 176.000 -0.063 0.000 1.020 217 Q CA -0.252 55.462 55.803 -0.147 0.000 0.785 217 Q CB 2.242 30.858 28.738 -0.203 0.000 1.259 217 Q HN 0.798 nan 8.270 nan 0.000 0.452 218 E N 3.767 123.938 120.200 -0.048 0.000 1.963 218 E HA 0.399 4.750 4.350 0.002 0.000 0.274 218 E C 0.060 176.630 176.600 -0.049 0.000 1.061 218 E CA -0.109 56.252 56.400 -0.065 0.000 0.847 218 E CB 0.416 30.077 29.700 -0.065 0.000 1.083 218 E HN 0.492 nan 8.360 nan 0.000 0.402 219 I N -1.919 118.623 120.570 -0.048 0.000 3.095 219 I HA 0.506 4.677 4.170 0.002 0.000 0.310 219 I C -0.380 175.652 176.117 -0.141 0.000 1.196 219 I CA -1.186 60.076 61.300 -0.063 0.000 0.985 219 I CB 2.200 40.199 38.000 -0.002 0.000 1.250 219 I HN -0.034 nan 8.210 nan 0.000 0.446 220 S N 3.161 118.723 115.700 -0.230 0.000 2.528 220 S HA 0.583 5.054 4.470 0.002 0.000 0.277 220 S C -0.358 174.006 174.600 -0.392 0.000 1.297 220 S CA -0.401 57.533 58.200 -0.443 0.000 1.052 220 S CB 0.336 63.027 63.200 -0.847 0.000 0.917 220 S HN 0.349 nan 8.310 nan 0.000 0.492 221 L N 3.380 124.447 121.223 -0.260 0.000 2.356 221 L HA 0.435 4.777 4.340 0.002 0.000 0.277 221 L C 0.787 177.708 176.870 0.084 0.000 0.996 221 L CA -0.712 54.065 54.840 -0.105 0.000 0.822 221 L CB 1.967 43.958 42.059 -0.114 0.000 1.256 221 L HN 0.669 nan 8.230 nan 0.000 0.413 222 T N -1.798 112.836 114.554 0.133 0.000 2.788 222 T HA 0.169 4.520 4.350 0.002 0.000 0.280 222 T C 0.962 175.783 174.700 0.201 0.000 0.984 222 T CA -0.612 61.620 62.100 0.220 0.000 0.972 222 T CB 1.483 70.435 68.868 0.140 0.000 1.039 222 T HN 0.632 nan 8.240 nan 0.000 0.530 223 K N 0.249 120.786 120.400 0.228 0.000 2.097 223 K HA -0.114 4.207 4.320 0.002 0.000 0.206 223 K C 2.287 178.952 176.600 0.108 0.000 1.049 223 K CA 1.260 57.674 56.287 0.212 0.000 0.933 223 K CB -0.179 32.319 32.500 -0.003 0.000 0.717 223 K HN 0.690 nan 8.250 nan 0.000 0.442 224 K N 0.316 120.751 120.400 0.058 0.000 2.097 224 K HA -0.145 4.176 4.320 0.002 0.000 0.206 224 K C 2.022 178.640 176.600 0.030 0.000 1.049 224 K CA 1.049 57.357 56.287 0.034 0.000 0.933 224 K CB 0.090 32.597 32.500 0.013 0.000 0.717 224 K HN 0.028 nan 8.250 nan 0.000 0.442 225 R N 0.701 121.207 120.500 0.010 0.000 2.091 225 R HA -0.109 4.233 4.340 0.002 0.000 0.238 225 R C 2.264 178.551 176.300 -0.021 0.000 1.136 225 R CA 1.321 57.393 56.100 -0.047 0.000 0.959 225 R CB -0.704 29.529 30.300 -0.112 0.000 0.856 225 R HN 0.372 nan 8.270 nan 0.000 0.437 226 I N 1.011 121.599 120.570 0.031 0.000 2.202 226 I HA -0.265 3.907 4.170 0.002 0.000 0.242 226 I C 2.579 178.820 176.117 0.206 0.000 1.091 226 I CA 1.611 62.943 61.300 0.053 0.000 1.368 226 I CB -0.504 37.552 38.000 0.094 0.000 1.058 226 I HN 0.257 nan 8.210 nan 0.000 0.410 227 E N 1.044 121.373 120.200 0.215 0.000 2.204 227 E HA -0.249 4.102 4.350 0.002 0.000 0.195 227 E C 1.053 177.788 176.600 0.224 0.000 0.990 227 E CA 1.566 58.115 56.400 0.248 0.000 0.821 227 E CB -0.181 29.582 29.700 0.104 0.000 0.750 227 E HN 0.408 nan 8.360 nan 0.000 0.477 228 D N 0.941 121.423 120.400 0.137 0.000 2.340 228 D HA 0.169 4.810 4.640 0.002 0.000 0.220 228 D C 0.180 176.546 176.300 0.109 0.000 1.039 228 D CA 0.621 54.680 54.000 0.099 0.000 0.866 228 D CB 0.246 41.068 40.800 0.036 0.000 0.913 228 D HN 0.345 nan 8.370 nan 0.000 0.523 229 A N 0.772 123.666 122.820 0.124 0.000 2.425 229 A HA 0.041 4.363 4.320 0.002 0.000 0.242 229 A C 1.083 178.741 177.584 0.125 0.000 1.077 229 A CA -0.121 51.947 52.037 0.051 0.000 0.781 229 A CB 0.534 19.474 19.000 -0.100 0.000 1.020 229 A HN -0.100 nan 8.150 nan 0.000 0.494 230 D N 0.217 120.677 120.400 0.101 0.000 2.149 230 D HA 0.240 4.881 4.640 0.002 0.000 0.201 230 D C 0.757 177.148 176.300 0.151 0.000 0.972 230 D CA 2.036 56.130 54.000 0.156 0.000 0.835 230 D CB 0.021 40.934 40.800 0.188 0.000 0.966 230 D HN 0.752 nan 8.370 nan 0.000 0.476 231 A N -0.467 122.374 122.820 0.035 0.000 2.609 231 A HA 0.615 4.936 4.320 0.002 0.000 0.291 231 A C -1.421 176.060 177.584 -0.172 0.000 1.096 231 A CA -0.544 51.481 52.037 -0.020 0.000 0.684 231 A CB 1.831 20.893 19.000 0.104 0.000 1.282 231 A HN -0.110 nan 8.150 nan 0.000 0.412 232 V N 0.887 120.666 119.914 -0.226 0.000 2.808 232 V HA 0.803 4.924 4.120 0.002 0.000 0.308 232 V C -1.051 175.049 176.094 0.010 0.000 1.099 232 V CA -0.377 61.761 62.300 -0.270 0.000 0.920 232 V CB 1.456 32.922 31.823 -0.594 0.000 1.014 232 V HN 1.350 nan 8.190 nan 0.000 0.425 233 F N 2.859 122.784 119.950 -0.042 0.000 2.686 233 F HA 0.901 5.429 4.527 0.002 0.000 0.311 233 F C -1.794 174.053 175.800 0.079 0.000 1.128 233 F CA -1.232 56.775 58.000 0.013 0.000 0.946 233 F CB 1.407 40.404 39.000 -0.004 0.000 1.336 233 F HN 0.317 nan 8.300 nan 0.000 0.457 234 L N 1.376 122.789 121.223 0.316 0.000 2.319 234 L HA 0.887 5.229 4.340 0.002 0.000 0.267 234 L C -0.537 176.523 176.870 0.316 0.000 1.011 234 L CA -0.988 53.987 54.840 0.225 0.000 0.818 234 L CB 2.563 44.713 42.059 0.152 0.000 1.316 234 L HN 0.952 nan 8.230 nan 0.000 0.432 235 T N -0.998 113.713 114.554 0.262 0.000 2.916 235 T HA 0.745 5.096 4.350 0.002 0.000 0.298 235 T C -0.907 173.901 174.700 0.180 0.000 1.031 235 T CA -0.799 61.441 62.100 0.233 0.000 0.993 235 T CB 2.070 71.096 68.868 0.263 0.000 1.045 235 T HN 0.767 nan 8.240 nan 0.000 0.454 236 N N 0.319 119.113 118.700 0.157 0.000 3.116 236 N HA 0.371 5.112 4.740 0.002 0.000 0.244 236 N C 0.354 175.956 175.510 0.155 0.000 1.485 236 N CA -0.824 52.317 53.050 0.152 0.000 0.884 236 N CB 0.750 39.331 38.487 0.157 0.000 1.415 236 N HN 0.328 nan 8.380 nan 0.000 0.524 237 S N -0.477 115.333 115.700 0.183 0.000 2.387 237 S HA 0.105 4.577 4.470 0.002 0.000 0.226 237 S C 1.502 176.234 174.600 0.219 0.000 1.026 237 S CA 0.755 59.089 58.200 0.224 0.000 0.972 237 S CB -0.502 62.902 63.200 0.339 0.000 0.814 237 S HN 0.490 nan 8.310 nan 0.000 0.477 238 L N 0.685 122.019 121.223 0.185 0.000 2.131 238 L HA 0.018 4.359 4.340 0.002 0.000 0.206 238 L C 2.396 179.424 176.870 0.264 0.000 1.087 238 L CA 0.870 55.815 54.840 0.175 0.000 0.767 238 L CB -0.254 41.757 42.059 -0.080 0.000 0.917 238 L HN 0.229 nan 8.230 nan 0.000 0.441 239 Q N -0.474 119.444 119.800 0.197 0.000 2.352 239 Q HA 0.183 4.524 4.340 0.002 0.000 0.212 239 Q C 1.277 177.367 176.000 0.149 0.000 0.888 239 Q CA 0.689 56.610 55.803 0.197 0.000 0.934 239 Q CB 0.966 29.803 28.738 0.165 0.000 1.093 239 Q HN 0.476 nan 8.270 nan 0.000 0.523 240 G N 1.928 110.809 108.800 0.135 0.000 2.556 240 G HA2 -0.326 3.635 3.960 0.002 0.000 0.283 240 G HA3 -0.326 3.635 3.960 0.002 0.000 0.283 240 G C 0.054 175.009 174.900 0.092 0.000 1.177 240 G CA -0.037 45.119 45.100 0.094 0.000 0.978 240 G HN 0.287 nan 8.290 nan 0.000 0.554 241 I N 1.350 121.944 120.570 0.041 0.000 2.395 241 I HA 0.538 4.709 4.170 0.002 0.000 0.289 241 I C 0.604 176.760 176.117 0.065 0.000 1.023 241 I CA -0.358 60.965 61.300 0.037 0.000 1.350 241 I CB 1.531 39.423 38.000 -0.180 0.000 1.409 241 I HN 0.535 nan 8.210 nan 0.000 0.507 242 R N 6.149 126.736 120.500 0.144 0.000 2.480 242 R HA 0.439 4.780 4.340 0.002 0.000 0.306 242 R C -0.877 175.525 176.300 0.170 0.000 0.958 242 R CA -0.589 55.593 56.100 0.137 0.000 0.861 242 R CB 1.075 31.461 30.300 0.144 0.000 1.171 242 R HN 0.499 nan 8.270 nan 0.000 0.445 243 R N 2.125 122.702 120.500 0.129 0.000 2.539 243 R HA 0.346 4.687 4.340 0.002 0.000 0.275 243 R C -0.599 175.790 176.300 0.148 0.000 1.077 243 R CA -0.539 55.647 56.100 0.143 0.000 1.097 243 R CB 1.130 31.488 30.300 0.096 0.000 1.018 243 R HN 0.257 nan 8.270 nan 0.000 0.483 244 V N 4.467 124.472 119.914 0.152 0.000 2.370 244 V HA 0.055 4.176 4.120 0.002 0.000 0.283 244 V C 0.581 176.808 176.094 0.223 0.000 1.023 244 V CA -0.311 62.080 62.300 0.152 0.000 0.857 244 V CB 1.455 33.335 31.823 0.095 0.000 0.985 244 V HN 0.657 nan 8.190 nan 0.000 0.443 245 L N 4.951 126.302 121.223 0.213 0.000 2.162 245 L HA 0.270 4.611 4.340 0.002 0.000 0.205 245 L C 0.939 177.962 176.870 0.256 0.000 1.086 245 L CA 1.436 56.400 54.840 0.207 0.000 0.778 245 L CB 0.240 42.368 42.059 0.115 0.000 0.928 245 L HN 0.862 nan 8.230 nan 0.000 0.446 246 S N -1.271 114.586 115.700 0.261 0.000 2.552 246 S HA 0.548 5.020 4.470 0.002 0.000 0.272 246 S C -1.426 173.302 174.600 0.214 0.000 1.150 246 S CA -0.845 57.439 58.200 0.139 0.000 0.849 246 S CB 1.391 64.590 63.200 -0.001 0.000 1.113 246 S HN 0.124 nan 8.310 nan 0.000 0.458 247 L N 2.300 123.620 121.223 0.161 0.000 2.372 247 L HA 0.635 4.976 4.340 0.002 0.000 0.274 247 L C 0.012 176.899 176.870 0.029 0.000 0.988 247 L CA 0.562 55.492 54.840 0.149 0.000 0.833 247 L CB 0.306 42.529 42.059 0.273 0.000 1.236 247 L HN 0.965 nan 8.230 nan 0.000 0.410 248 D N 2.216 122.621 120.400 0.009 0.000 3.771 248 D HA -0.311 4.330 4.640 0.002 0.000 0.145 248 D C 0.292 176.565 176.300 -0.045 0.000 0.892 248 D CA 1.972 55.957 54.000 -0.024 0.000 1.080 248 D CB -0.375 40.407 40.800 -0.030 0.000 0.498 248 D HN 0.887 nan 8.370 nan 0.000 0.499 249 N N 1.911 120.575 118.700 -0.060 0.000 2.758 249 N HA 0.268 5.009 4.740 0.002 0.000 0.293 249 N C -0.419 175.018 175.510 -0.121 0.000 1.273 249 N CA 0.093 53.098 53.050 -0.076 0.000 1.022 249 N CB -0.181 38.270 38.487 -0.060 0.000 1.334 249 N HN 0.402 nan 8.380 nan 0.000 0.519 250 I N 0.766 121.225 120.570 -0.185 0.000 2.468 250 I HA 0.388 4.559 4.170 0.002 0.000 0.285 250 I C -0.325 175.459 176.117 -0.554 0.000 1.039 250 I CA -0.592 60.501 61.300 -0.346 0.000 1.074 250 I CB 2.158 39.943 38.000 -0.358 0.000 1.228 250 I HN -0.050 nan 8.210 nan 0.000 0.436 251 I N 5.660 125.950 120.570 -0.466 0.000 2.392 251 I HA 0.422 4.593 4.170 0.002 0.000 0.295 251 I C -0.831 174.996 176.117 -0.484 0.000 0.985 251 I CA -0.418 60.656 61.300 -0.377 0.000 1.221 251 I CB 1.202 39.112 38.000 -0.150 0.000 1.366 251 I HN 0.327 nan 8.210 nan 0.000 0.467 252 F N 3.082 123.052 119.950 0.034 0.000 2.507 252 F HA 0.334 4.862 4.527 0.002 0.000 0.327 252 F C 0.456 176.285 175.800 0.048 0.000 1.068 252 F CA -1.006 57.020 58.000 0.045 0.000 0.965 252 F CB 0.874 39.909 39.000 0.058 0.000 1.192 252 F HN 0.340 nan 8.300 nan 0.000 0.476 253 E N 0.706 121.060 120.200 0.257 0.000 2.417 253 E HA 0.146 4.497 4.350 0.002 0.000 0.261 253 E C 0.486 177.199 176.600 0.189 0.000 1.000 253 E CA -0.015 56.490 56.400 0.175 0.000 0.919 253 E CB 1.002 30.789 29.700 0.145 0.000 0.955 253 E HN 0.493 nan 8.360 nan 0.000 0.455 254 V N 1.329 121.327 119.914 0.140 0.000 3.354 254 V HA 0.219 4.340 4.120 0.002 0.000 0.258 254 V C 0.226 176.381 176.094 0.102 0.000 1.159 254 V CA 0.103 62.477 62.300 0.125 0.000 1.125 254 V CB -0.317 31.566 31.823 0.099 0.000 0.774 254 V HN 0.402 nan 8.190 nan 0.000 0.464 255 N N 1.448 120.203 118.700 0.093 0.000 2.473 255 N HA 0.462 5.203 4.740 0.002 0.000 0.291 255 N C -1.107 174.477 175.510 0.124 0.000 1.083 255 N CA -0.111 52.983 53.050 0.073 0.000 0.951 255 N CB 0.962 39.468 38.487 0.032 0.000 1.164 255 N HN 0.508 nan 8.380 nan 0.000 0.480 256 H N 1.231 120.300 119.070 -0.001 0.000 3.123 256 H HA 0.178 4.735 4.556 0.002 0.000 0.346 256 H C -2.147 173.163 175.328 -0.030 0.000 1.138 256 H CA -1.039 55.008 56.048 -0.000 0.000 1.273 256 H CB 2.477 32.253 29.762 0.023 0.000 1.926 256 H HN 0.216 nan 8.280 nan 0.000 0.524 257 P HA -0.062 nan 4.420 nan 0.000 0.218 257 P C 1.735 179.088 177.300 0.088 0.000 1.148 257 P CA 0.898 63.998 63.100 0.001 0.000 0.822 257 P CB 0.517 32.176 31.700 -0.069 0.000 0.784 258 I N -0.990 119.762 120.570 0.303 0.000 2.226 258 I HA -0.217 3.954 4.170 0.002 0.000 0.245 258 I C 2.383 178.467 176.117 -0.055 0.000 1.100 258 I CA 1.332 62.698 61.300 0.111 0.000 1.374 258 I CB -0.492 37.553 38.000 0.075 0.000 1.057 258 I HN -0.127 nan 8.210 nan 0.000 0.413 259 I N 0.576 121.098 120.570 -0.080 0.000 2.179 259 I HA -0.297 3.875 4.170 0.002 0.000 0.242 259 I C 2.091 178.088 176.117 -0.200 0.000 1.088 259 I CA 1.357 62.482 61.300 -0.292 0.000 1.357 259 I CB -0.540 37.289 38.000 -0.285 0.000 1.051 259 I HN 0.248 nan 8.210 nan 0.000 0.409 260 D N 0.985 121.329 120.400 -0.094 0.000 2.117 260 D HA -0.218 4.424 4.640 0.002 0.000 0.197 260 D C 2.048 178.316 176.300 -0.054 0.000 0.987 260 D CA 1.244 55.205 54.000 -0.065 0.000 0.829 260 D CB -0.190 40.586 40.800 -0.041 0.000 0.961 260 D HN 0.325 nan 8.370 nan 0.000 0.460 261 K N 0.790 121.144 120.400 -0.076 0.000 2.026 261 K HA -0.096 4.225 4.320 0.002 0.000 0.208 261 K C 2.356 178.899 176.600 -0.094 0.000 1.048 261 K CA 0.738 56.973 56.287 -0.087 0.000 0.929 261 K CB -0.131 32.303 32.500 -0.110 0.000 0.713 261 K HN 0.058 nan 8.250 nan 0.000 0.439 262 L N 0.751 121.879 121.223 -0.158 0.000 2.083 262 L HA -0.172 4.170 4.340 0.002 0.000 0.209 262 L C 2.415 179.174 176.870 -0.185 0.000 1.083 262 L CA 1.029 55.744 54.840 -0.208 0.000 0.752 262 L CB -0.383 41.512 42.059 -0.273 0.000 0.899 262 L HN 0.248 nan 8.230 nan 0.000 0.433 263 I N -0.748 119.727 120.570 -0.158 0.000 2.163 263 I HA -0.356 3.815 4.170 0.002 0.000 0.243 263 I C 2.509 178.590 176.117 -0.060 0.000 1.085 263 I CA 1.584 62.820 61.300 -0.107 0.000 1.347 263 I CB -0.309 37.642 38.000 -0.082 0.000 1.044 263 I HN 0.158 nan 8.210 nan 0.000 0.408 264 F N 1.524 121.387 119.950 -0.146 0.000 2.095 264 F HA -0.232 4.296 4.527 0.002 0.000 0.298 264 F C 2.227 177.934 175.800 -0.156 0.000 1.104 264 F CA 1.749 59.675 58.000 -0.124 0.000 1.232 264 F CB -0.246 38.686 39.000 -0.114 0.000 0.987 264 F HN -0.126 nan 8.300 nan 0.000 0.475 265 L N -0.159 121.009 121.223 -0.092 0.000 2.046 265 L HA -0.237 4.105 4.340 0.002 0.000 0.208 265 L C 2.494 179.116 176.870 -0.413 0.000 1.077 265 L CA 1.201 55.829 54.840 -0.353 0.000 0.747 265 L CB -0.834 40.851 42.059 -0.624 0.000 0.896 265 L HN 0.229 nan 8.230 nan 0.000 0.432 266 L N -0.320 120.733 121.223 -0.283 0.000 2.083 266 L HA -0.221 4.120 4.340 0.002 0.000 0.209 266 L C 2.312 179.156 176.870 -0.043 0.000 1.083 266 L CA 0.995 55.784 54.840 -0.085 0.000 0.752 266 L CB -0.648 41.380 42.059 -0.051 0.000 0.899 266 L HN 0.347 nan 8.230 nan 0.000 0.433 267 N N -0.527 118.085 118.700 -0.147 0.000 2.188 267 N HA -0.162 4.579 4.740 0.002 0.000 0.184 267 N C 1.903 177.300 175.510 -0.187 0.000 1.018 267 N CA 0.909 53.864 53.050 -0.159 0.000 0.858 267 N CB -0.150 38.203 38.487 -0.224 0.000 0.989 267 N HN 0.309 nan 8.380 nan 0.000 0.426 268 Q N 0.682 120.300 119.800 -0.303 0.000 2.224 268 Q HA -0.030 4.311 4.340 0.002 0.000 0.203 268 Q C -0.478 175.499 176.000 -0.038 0.000 0.970 268 Q CA 0.644 56.308 55.803 -0.233 0.000 0.865 268 Q CB -0.357 28.209 28.738 -0.288 0.000 0.922 268 Q HN 0.390 nan 8.270 nan 0.000 0.445 269 D N 1.445 121.886 120.400 0.069 0.000 2.382 269 D HA 0.099 4.740 4.640 0.002 0.000 0.259 269 D C 0.788 177.146 176.300 0.097 0.000 1.224 269 D CA 0.444 54.566 54.000 0.204 0.000 0.894 269 D CB 0.650 41.752 40.800 0.504 0.000 1.127 269 D HN 0.323 nan 8.370 nan 0.000 0.487 270 E N 0.890 121.098 120.200 0.012 0.000 2.451 270 E HA 0.320 4.671 4.350 0.002 0.000 0.194 270 E C 1.015 177.510 176.600 -0.175 0.000 1.027 270 E CA 0.005 56.363 56.400 -0.070 0.000 0.914 270 E CB -0.306 29.375 29.700 -0.032 0.000 1.054 270 E HN 0.613 nan 8.360 nan 0.000 0.461 271 S N 0.000 115.512 115.700 -0.314 0.000 2.498 271 S HA 0.000 4.471 4.470 0.002 0.000 0.327 271 S CA 0.000 57.954 58.200 -0.410 0.000 1.107 271 S CB 0.000 63.098 63.200 -0.170 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517