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 1tlz_1_B DATA FIRST_RESID 9 DATA SEQUENCE LSDWWHQSVN VVGSYHTRFG PQIRNDTYLE YEAFAKKDWF DFYGYADAPV DATA SEQUENCE XXXXXXXXXX XXXXXXPLFM EIEPRFSIDK LTNTDLSFGP FKEWYFANNY DATA SEQUENCE IYDMGRNKDG RQSTWYMGLG TDIDTGLPMS LSMNVYAKYQ WQNYGAANEN DATA SEQUENCE EWDGYRFKIK YFVPITDLWG GQLSYIGFTN FDWGSDLGDD SGNAINGIKT DATA SEQUENCE RTNNSIASSH ILALNYDHWH YSVVARYWHD GGQWNDDAEL NFGNGNFNVR DATA SEQUENCE STGWGGYLVV GYNF 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 177.043 176.870 0.289 0.000 1.165 9 L CA 0.000 55.062 54.840 0.370 0.000 0.813 9 L CB 0.000 42.447 42.059 0.646 0.000 0.961 10 S N 1.043 116.892 115.700 0.250 0.000 2.603 10 S HA 0.031 4.502 4.470 0.002 0.000 0.220 10 S C 0.468 175.243 174.600 0.292 0.000 0.967 10 S CA 0.426 58.763 58.200 0.227 0.000 0.920 10 S CB -0.230 63.105 63.200 0.225 0.000 0.773 10 S HN 0.731 nan 8.310 nan 0.000 0.529 11 D N 0.976 121.608 120.400 0.387 0.000 2.332 11 D HA 0.026 4.667 4.640 0.002 0.000 0.244 11 D C 0.955 177.534 176.300 0.464 0.000 1.136 11 D CA 0.188 54.406 54.000 0.363 0.000 0.884 11 D CB -0.036 40.922 40.800 0.262 0.000 0.906 11 D HN 0.707 nan 8.370 nan 0.000 0.520 12 W N -2.737 118.509 121.300 -0.090 0.000 4.216 12 W HA 0.010 4.671 4.660 0.002 0.000 0.150 12 W C -0.463 175.739 176.519 -0.529 0.000 0.816 12 W CA -0.580 56.616 57.345 -0.248 0.000 1.544 12 W CB -0.635 28.789 29.460 -0.060 0.000 0.507 12 W HN -0.093 nan 8.180 nan 0.000 0.999 13 W N 6.071 126.687 121.300 -1.139 0.000 2.481 13 W HA 0.376 5.037 4.660 0.002 0.000 0.320 13 W C -0.844 175.325 176.519 -0.582 0.000 1.209 13 W CA 0.490 57.255 57.345 -0.968 0.000 1.400 13 W CB 0.045 28.825 29.460 -1.133 0.000 1.361 13 W HN -0.126 nan 8.180 nan 0.000 0.456 14 H N 4.976 123.754 119.070 -0.486 0.000 2.481 14 H HA 0.349 4.906 4.556 0.002 0.000 0.333 14 H C -0.284 174.810 175.328 -0.391 0.000 1.066 14 H CA -0.406 55.481 56.048 -0.269 0.000 1.209 14 H CB 1.704 31.396 29.762 -0.117 0.000 1.445 14 H HN 0.347 nan 8.280 nan 0.000 0.488 15 Q N 0.866 120.646 119.800 -0.033 0.000 2.359 15 Q HA 0.656 4.997 4.340 0.002 0.000 0.275 15 Q C -0.618 175.435 176.000 0.088 0.000 1.082 15 Q CA -0.997 54.780 55.803 -0.044 0.000 0.849 15 Q CB 3.078 31.929 28.738 0.189 0.000 1.377 15 Q HN 0.588 nan 8.270 nan 0.000 0.452 16 S N 0.027 115.758 115.700 0.051 0.000 2.558 16 S HA 0.467 4.938 4.470 0.002 0.000 0.277 16 S C -1.918 172.816 174.600 0.223 0.000 1.143 16 S CA -0.592 57.738 58.200 0.217 0.000 0.865 16 S CB 1.439 64.740 63.200 0.168 0.000 1.102 16 S HN 0.297 nan 8.310 nan 0.000 0.454 17 V N 5.257 125.379 119.914 0.346 0.000 2.448 17 V HA 0.659 4.780 4.120 0.002 0.000 0.295 17 V C -0.522 175.693 176.094 0.203 0.000 1.025 17 V CA -0.768 61.713 62.300 0.301 0.000 0.859 17 V CB 1.728 33.767 31.823 0.359 0.000 0.988 17 V HN 0.884 nan 8.190 nan 0.000 0.431 18 N N 2.682 121.491 118.700 0.182 0.000 2.509 18 N HA 0.698 5.439 4.740 0.002 0.000 0.280 18 N C -1.404 174.177 175.510 0.118 0.000 1.306 18 N CA -0.526 52.600 53.050 0.127 0.000 0.782 18 N CB 2.550 41.123 38.487 0.142 0.000 1.493 18 N HN 0.315 nan 8.380 nan 0.000 0.498 19 V N 1.034 120.992 119.914 0.073 0.000 2.448 19 V HA 0.469 4.590 4.120 0.002 0.000 0.295 19 V C -0.275 175.793 176.094 -0.042 0.000 1.025 19 V CA -0.704 61.616 62.300 0.033 0.000 0.859 19 V CB 1.655 33.511 31.823 0.056 0.000 0.988 19 V HN 0.380 nan 8.190 nan 0.000 0.431 20 V N 3.138 122.920 119.914 -0.220 0.000 2.604 20 V HA 0.861 4.982 4.120 0.002 0.000 0.305 20 V C 0.509 176.390 176.094 -0.355 0.000 1.043 20 V CA -0.435 61.676 62.300 -0.316 0.000 0.888 20 V CB 2.038 33.552 31.823 -0.515 0.000 0.995 20 V HN 0.954 nan 8.190 nan 0.000 0.429 21 G N 2.008 110.748 108.800 -0.100 0.000 2.544 21 G HA2 0.657 4.618 3.960 0.002 0.000 0.313 21 G HA3 0.657 4.618 3.960 0.002 0.000 0.313 21 G C -0.398 174.540 174.900 0.063 0.000 1.316 21 G CA -0.278 44.808 45.100 -0.024 0.000 0.944 21 G HN 0.903 nan 8.290 nan 0.000 0.489 22 S N 0.792 116.536 115.700 0.074 0.000 2.648 22 S HA 0.809 5.280 4.470 0.002 0.000 0.305 22 S C -1.246 173.392 174.600 0.063 0.000 1.094 22 S CA -0.953 57.222 58.200 -0.042 0.000 0.983 22 S CB 2.100 65.269 63.200 -0.052 0.000 1.101 22 S HN 1.022 nan 8.310 nan 0.000 0.514 23 Y N 0.514 120.719 120.300 -0.158 0.000 2.323 23 Y HA 0.394 4.946 4.550 0.002 0.000 0.322 23 Y C -0.804 175.155 175.900 0.098 0.000 1.133 23 Y CA -0.263 57.824 58.100 -0.021 0.000 1.093 23 Y CB 0.590 39.002 38.460 -0.080 0.000 1.203 23 Y HN 1.030 nan 8.280 nan 0.000 0.427 24 H N 1.867 120.604 119.070 -0.554 0.000 2.882 24 H HA -0.140 4.417 4.556 0.002 0.000 0.314 24 H C -0.161 174.992 175.328 -0.292 0.000 1.270 24 H CA 0.733 56.492 56.048 -0.483 0.000 1.165 24 H CB -1.676 27.743 29.762 -0.572 0.000 1.436 24 H HN 0.714 nan 8.280 nan 0.000 0.431 25 T N 0.331 114.754 114.554 -0.218 0.000 2.919 25 T HA 0.305 4.656 4.350 0.002 0.000 0.302 25 T C 1.390 175.558 174.700 -0.888 0.000 1.031 25 T CA -0.135 61.727 62.100 -0.396 0.000 1.127 25 T CB 0.587 69.432 68.868 -0.038 0.000 0.952 25 T HN 0.375 nan 8.240 nan 0.000 0.540 26 R N 1.765 121.071 120.500 -1.991 0.000 2.690 26 R HA 0.229 4.570 4.340 0.002 0.000 0.419 26 R C 0.440 176.008 176.300 -1.219 0.000 1.090 26 R CA -0.135 55.024 56.100 -1.568 0.000 1.064 26 R CB 0.166 29.564 30.300 -1.502 0.000 1.391 26 R HN 0.535 nan 8.270 nan 0.000 0.586 27 F N 0.236 119.785 119.950 -0.668 0.000 2.456 27 F HA 0.133 4.661 4.527 0.002 0.000 0.298 27 F C 1.769 177.514 175.800 -0.092 0.000 1.104 27 F CA 0.439 58.333 58.000 -0.177 0.000 1.435 27 F CB 0.259 39.281 39.000 0.035 0.000 1.078 27 F HN 0.098 nan 8.300 nan 0.000 0.546 28 G N -0.817 107.924 108.800 -0.099 0.000 2.820 28 G HA2 0.362 4.323 3.960 0.002 0.000 0.291 28 G HA3 0.362 4.323 3.960 0.002 0.000 0.291 28 G C -2.035 172.421 174.900 -0.739 0.000 1.323 28 G CA -1.078 43.841 45.100 -0.302 0.000 1.055 28 G HN -0.219 nan 8.290 nan 0.000 0.520 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 0.294 177.338 177.300 -0.427 0.000 1.150 29 P CA 1.066 63.486 63.100 -1.133 0.000 0.832 29 P CB 0.236 31.349 31.700 -0.979 0.000 0.787 30 Q N -0.802 118.808 119.800 -0.317 0.000 2.345 30 Q HA 0.427 4.768 4.340 0.002 0.000 0.268 30 Q C -0.139 175.692 176.000 -0.283 0.000 1.054 30 Q CA -1.030 54.626 55.803 -0.245 0.000 0.835 30 Q CB 1.918 30.496 28.738 -0.268 0.000 1.339 30 Q HN 0.014 nan 8.270 nan 0.000 0.447 31 I N 1.994 122.387 120.570 -0.295 0.000 2.813 31 I HA 0.003 4.174 4.170 0.002 0.000 0.287 31 I C 0.350 176.302 176.117 -0.275 0.000 1.196 31 I CA 0.745 61.838 61.300 -0.345 0.000 1.421 31 I CB 0.235 37.969 38.000 -0.444 0.000 1.365 31 I HN 0.418 nan 8.210 nan 0.000 0.591 32 R N 4.651 125.005 120.500 -0.244 0.000 2.808 32 R HA 0.523 4.864 4.340 0.002 0.000 0.272 32 R C -1.241 175.010 176.300 -0.082 0.000 0.995 32 R CA -1.022 54.994 56.100 -0.140 0.000 0.917 32 R CB 1.824 32.064 30.300 -0.100 0.000 1.217 32 R HN 0.554 nan 8.270 nan 0.000 0.471 33 N N 1.568 120.264 118.700 -0.007 0.000 2.533 33 N HA 0.280 5.021 4.740 0.002 0.000 0.289 33 N C -1.760 173.806 175.510 0.094 0.000 1.103 33 N CA -0.505 52.584 53.050 0.065 0.000 0.877 33 N CB 2.134 40.689 38.487 0.114 0.000 1.419 33 N HN 0.499 nan 8.380 nan 0.000 0.517 34 D N 0.135 120.622 120.400 0.146 0.000 2.531 34 D HA 0.579 5.220 4.640 0.002 0.000 0.244 34 D C -0.179 176.241 176.300 0.200 0.000 1.090 34 D CA -0.143 53.974 54.000 0.196 0.000 0.989 34 D CB 1.814 42.774 40.800 0.266 0.000 1.433 34 D HN 0.419 nan 8.370 nan 0.000 0.492 35 T N -1.907 112.766 114.554 0.198 0.000 2.906 35 T HA 0.826 5.177 4.350 0.002 0.000 0.295 35 T C -1.164 173.644 174.700 0.181 0.000 1.061 35 T CA -0.751 61.376 62.100 0.045 0.000 1.000 35 T CB 1.311 70.203 68.868 0.041 0.000 1.103 35 T HN 0.511 nan 8.240 nan 0.000 0.486 36 Y N -0.367 120.001 120.300 0.114 0.000 2.774 36 Y HA 0.649 5.200 4.550 0.002 0.000 0.346 36 Y C -2.117 173.857 175.900 0.124 0.000 1.222 36 Y CA -1.912 56.255 58.100 0.111 0.000 1.088 36 Y CB 0.192 38.720 38.460 0.114 0.000 1.354 36 Y HN 0.613 nan 8.280 nan 0.000 0.455 37 L N 2.025 123.465 121.223 0.361 0.000 2.399 37 L HA 0.628 4.969 4.340 0.002 0.000 0.265 37 L C -0.122 176.983 176.870 0.392 0.000 1.089 37 L CA -0.421 54.586 54.840 0.278 0.000 0.802 37 L CB 1.422 43.606 42.059 0.209 0.000 1.180 37 L HN 0.952 nan 8.230 nan 0.000 0.454 38 E N 0.785 121.177 120.200 0.320 0.000 2.335 38 E HA 0.232 4.583 4.350 0.002 0.000 0.280 38 E C -2.105 174.685 176.600 0.317 0.000 0.918 38 E CA -0.587 56.025 56.400 0.353 0.000 0.765 38 E CB 2.319 32.243 29.700 0.374 0.000 1.218 38 E HN 0.412 nan 8.360 nan 0.000 0.425 39 Y N 2.932 123.346 120.300 0.190 0.000 2.335 39 Y HA 0.434 4.985 4.550 0.002 0.000 0.338 39 Y C -0.846 175.132 175.900 0.131 0.000 0.977 39 Y CA -0.371 57.811 58.100 0.137 0.000 1.114 39 Y CB 1.316 39.835 38.460 0.098 0.000 1.182 39 Y HN 0.472 nan 8.280 nan 0.000 0.463 40 E N 3.777 123.650 120.200 -0.544 0.000 2.244 40 E HA 0.827 5.178 4.350 0.002 0.000 0.266 40 E C -1.524 174.609 176.600 -0.778 0.000 0.914 40 E CA -1.315 54.794 56.400 -0.485 0.000 0.794 40 E CB 1.899 31.505 29.700 -0.156 0.000 1.210 40 E HN 0.729 nan 8.360 nan 0.000 0.414 41 A N 2.625 125.094 122.820 -0.585 0.000 2.456 41 A HA 0.518 4.839 4.320 0.002 0.000 0.288 41 A C -1.877 175.487 177.584 -0.367 0.000 1.042 41 A CA -0.566 51.121 52.037 -0.585 0.000 0.738 41 A CB 0.622 19.289 19.000 -0.554 0.000 1.266 41 A HN 0.471 nan 8.150 nan 0.000 0.407 42 F N 2.254 121.922 119.950 -0.469 0.000 2.532 42 F HA 0.860 5.388 4.527 0.002 0.000 0.321 42 F C -0.130 175.456 175.800 -0.355 0.000 1.089 42 F CA -0.340 57.505 58.000 -0.260 0.000 0.926 42 F CB 2.075 41.017 39.000 -0.097 0.000 1.168 42 F HN 1.095 nan 8.300 nan 0.000 0.459 43 A N 4.393 126.529 122.820 -1.140 0.000 2.574 43 A HA 0.717 5.038 4.320 0.002 0.000 0.297 43 A C -1.905 175.136 177.584 -0.906 0.000 1.062 43 A CA -0.809 50.737 52.037 -0.818 0.000 0.686 43 A CB 1.797 20.654 19.000 -0.238 0.000 1.285 43 A HN 0.636 nan 8.150 nan 0.000 0.403 44 K N 0.938 121.071 120.400 -0.445 0.000 2.687 44 K HA 0.481 4.802 4.320 0.002 0.000 0.249 44 K C -1.441 175.142 176.600 -0.027 0.000 0.994 44 K CA -0.089 56.021 56.287 -0.295 0.000 0.913 44 K CB 1.035 33.408 32.500 -0.212 0.000 1.202 44 K HN 0.646 nan 8.250 nan 0.000 0.460 45 K N 4.702 125.083 120.400 -0.031 0.000 2.664 45 K HA 0.143 4.464 4.320 0.002 0.000 0.234 45 K C 0.062 176.633 176.600 -0.049 0.000 0.980 45 K CA -0.205 56.058 56.287 -0.040 0.000 0.996 45 K CB 0.543 32.973 32.500 -0.116 0.000 1.190 45 K HN 0.775 nan 8.250 nan 0.000 0.479 46 D N 4.261 124.681 120.400 0.034 0.000 4.723 46 D HA -0.301 4.340 4.640 0.002 0.000 0.328 46 D C 0.668 177.107 176.300 0.231 0.000 1.704 46 D CA 2.652 56.733 54.000 0.133 0.000 1.182 46 D CB -0.916 39.990 40.800 0.177 0.000 0.596 46 D HN 0.812 nan 8.370 nan 0.000 1.041 47 W N 1.125 122.544 121.300 0.199 0.000 3.177 47 W HA 0.496 5.157 4.660 0.002 0.000 0.309 47 W C 0.527 177.303 176.519 0.429 0.000 1.224 47 W CA -0.336 57.158 57.345 0.249 0.000 1.718 47 W CB -0.655 28.936 29.460 0.219 0.000 1.078 47 W HN 0.147 nan 8.180 nan 0.000 0.618 48 F N 3.190 122.969 119.950 -0.286 0.000 2.596 48 F HA 0.494 5.022 4.527 0.002 0.000 0.311 48 F C -1.666 174.043 175.800 -0.152 0.000 1.116 48 F CA -1.265 56.588 58.000 -0.245 0.000 0.957 48 F CB 1.459 40.080 39.000 -0.632 0.000 1.250 48 F HN -0.169 nan 8.300 nan 0.000 0.444 49 D N 3.906 123.910 120.400 -0.660 0.000 2.433 49 D HA 0.576 5.217 4.640 0.002 0.000 0.236 49 D C -1.714 174.127 176.300 -0.764 0.000 1.026 49 D CA -0.442 53.110 54.000 -0.747 0.000 0.884 49 D CB 2.446 43.053 40.800 -0.322 0.000 1.384 49 D HN 0.688 nan 8.370 nan 0.000 0.477 50 F N 1.052 120.497 119.950 -0.841 0.000 2.628 50 F HA 0.563 5.091 4.527 0.002 0.000 0.309 50 F C -2.490 173.195 175.800 -0.192 0.000 1.108 50 F CA -0.921 56.798 58.000 -0.467 0.000 0.971 50 F CB 1.722 40.487 39.000 -0.392 0.000 1.279 50 F HN 0.416 nan 8.300 nan 0.000 0.441 51 Y N 3.713 123.228 120.300 -1.308 0.000 2.504 51 Y HA 0.821 5.372 4.550 0.002 0.000 0.344 51 Y C -0.856 174.235 175.900 -1.349 0.000 1.023 51 Y CA -0.632 56.875 58.100 -0.989 0.000 1.020 51 Y CB 2.342 40.564 38.460 -0.395 0.000 1.282 51 Y HN 0.960 nan 8.280 nan 0.000 0.454 52 G N 3.033 110.694 108.800 -1.898 0.000 2.547 52 G HA2 0.505 4.466 3.960 0.002 0.000 0.291 52 G HA3 0.505 4.466 3.960 0.002 0.000 0.291 52 G C -2.527 171.914 174.900 -0.764 0.000 1.471 52 G CA -0.501 43.951 45.100 -1.080 0.000 0.798 52 G HN 1.061 nan 8.290 nan 0.000 0.504 53 Y N -1.769 118.270 120.300 -0.435 0.000 2.581 53 Y HA 0.858 5.409 4.550 0.002 0.000 0.337 53 Y C -0.560 175.352 175.900 0.019 0.000 1.108 53 Y CA -1.383 56.596 58.100 -0.202 0.000 1.033 53 Y CB 1.499 39.867 38.460 -0.153 0.000 1.318 53 Y HN 1.280 nan 8.280 nan 0.000 0.459 54 A N 2.349 125.315 122.820 0.243 0.000 2.359 54 A HA 0.665 4.986 4.320 0.002 0.000 0.303 54 A C -1.730 176.051 177.584 0.329 0.000 1.066 54 A CA -0.666 51.496 52.037 0.208 0.000 0.730 54 A CB 1.007 20.134 19.000 0.212 0.000 1.211 54 A HN 0.719 nan 8.150 nan 0.000 0.439 55 D N 0.981 121.559 120.400 0.297 0.000 2.248 55 D HA 0.716 5.357 4.640 0.002 0.000 0.246 55 D C -0.300 176.077 176.300 0.128 0.000 1.027 55 D CA 0.251 54.379 54.000 0.214 0.000 0.853 55 D CB 2.129 42.886 40.800 -0.072 0.000 1.243 55 D HN 0.790 nan 8.370 nan 0.000 0.462 56 A N 2.261 125.177 122.820 0.160 0.000 2.515 56 A HA 0.677 4.998 4.320 0.002 0.000 0.298 56 A C -2.795 174.894 177.584 0.174 0.000 1.059 56 A CA -1.509 50.606 52.037 0.131 0.000 0.698 56 A CB 1.567 20.648 19.000 0.134 0.000 1.289 56 A HN 0.238 nan 8.150 nan 0.000 0.404 57 P HA 0.193 nan 4.420 nan 0.000 0.266 57 P C 0.396 177.789 177.300 0.156 0.000 1.193 57 P CA -0.033 63.155 63.100 0.145 0.000 0.770 57 P CB 0.381 32.134 31.700 0.089 0.000 0.836 76 L N -2.027 119.233 121.223 0.063 0.000 2.183 76 L HA 0.973 5.314 4.340 0.002 0.000 0.253 76 L C -1.496 175.447 176.870 0.122 0.000 1.048 76 L CA -1.161 53.736 54.840 0.094 0.000 0.890 76 L CB 2.208 44.332 42.059 0.109 0.000 1.476 76 L HN -0.045 nan 8.230 nan 0.000 0.455 77 F N 1.763 121.682 119.950 -0.051 0.000 2.605 77 F HA 0.673 5.201 4.527 0.002 0.000 0.320 77 F C -1.075 174.658 175.800 -0.112 0.000 1.159 77 F CA -0.588 57.346 58.000 -0.110 0.000 0.999 77 F CB 2.015 40.929 39.000 -0.143 0.000 1.258 77 F HN 0.776 nan 8.300 nan 0.000 0.464 78 M N 4.374 123.684 119.600 -0.483 0.000 2.433 78 M HA 0.614 5.095 4.480 0.002 0.000 0.290 78 M C -2.065 173.803 176.300 -0.719 0.000 1.173 78 M CA -0.520 54.510 55.300 -0.450 0.000 0.905 78 M CB 2.452 34.957 32.600 -0.158 0.000 1.692 78 M HN 0.635 nan 8.290 nan 0.000 0.462 79 E N 4.190 123.892 120.200 -0.829 0.000 2.246 79 E HA 0.706 5.057 4.350 0.002 0.000 0.266 79 E C -1.720 174.624 176.600 -0.426 0.000 0.880 79 E CA -0.866 55.150 56.400 -0.640 0.000 0.762 79 E CB 1.961 31.286 29.700 -0.625 0.000 1.180 79 E HN 0.844 nan 8.360 nan 0.000 0.416 80 I N 0.377 120.842 120.570 -0.175 0.000 2.646 80 I HA 0.568 4.739 4.170 0.002 0.000 0.299 80 I C -0.663 175.438 176.117 -0.026 0.000 1.036 80 I CA -0.791 60.476 61.300 -0.054 0.000 1.074 80 I CB 2.166 40.363 38.000 0.328 0.000 1.258 80 I HN 0.412 nan 8.210 nan 0.000 0.430 81 E N 5.396 125.474 120.200 -0.204 0.000 2.795 81 E HA 0.350 4.701 4.350 0.002 0.000 0.226 81 E C -2.653 173.928 176.600 -0.031 0.000 1.088 81 E CA -1.609 54.738 56.400 -0.088 0.000 0.812 81 E CB 1.596 31.225 29.700 -0.118 0.000 1.328 81 E HN 0.478 nan 8.360 nan 0.000 0.410 82 P HA 0.345 nan 4.420 nan 0.000 0.300 82 P C -0.731 176.458 177.300 -0.184 0.000 1.326 82 P CA -0.687 62.525 63.100 0.186 0.000 0.844 82 P CB 1.558 33.493 31.700 0.392 0.000 0.992 83 R N 2.666 122.947 120.500 -0.365 0.000 2.740 83 R HA 0.640 4.981 4.340 0.002 0.000 0.282 83 R C -0.740 175.356 176.300 -0.341 0.000 0.969 83 R CA -0.695 55.236 56.100 -0.281 0.000 0.918 83 R CB 1.722 31.941 30.300 -0.135 0.000 1.175 83 R HN 0.401 nan 8.270 nan 0.000 0.464 84 F N -0.005 120.303 119.950 0.598 0.000 2.493 84 F HA 0.239 4.767 4.527 0.002 0.000 0.329 84 F C 0.733 176.848 175.800 0.526 0.000 1.126 84 F CA -0.860 57.528 58.000 0.647 0.000 0.937 84 F CB 2.167 41.585 39.000 0.696 0.000 1.146 84 F HN 0.319 nan 8.300 nan 0.000 0.442 85 S N 3.935 119.899 115.700 0.441 0.000 2.506 85 S HA 0.159 4.630 4.470 0.002 0.000 0.291 85 S C 1.444 176.150 174.600 0.177 0.000 1.230 85 S CA -0.331 57.852 58.200 -0.028 0.000 1.107 85 S CB -0.217 62.941 63.200 -0.070 0.000 0.942 85 S HN 0.619 nan 8.310 nan 0.000 0.502 86 I N 4.110 124.782 120.570 0.170 0.000 2.286 86 I HA -0.172 3.999 4.170 0.002 0.000 0.248 86 I C 1.843 178.044 176.117 0.140 0.000 1.115 86 I CA 1.106 62.527 61.300 0.201 0.000 1.392 86 I CB -0.382 37.755 38.000 0.227 0.000 1.065 86 I HN 0.542 nan 8.210 nan 0.000 0.418 87 D N 1.218 121.688 120.400 0.117 0.000 2.106 87 D HA -0.196 4.445 4.640 0.002 0.000 0.194 87 D C 2.087 178.448 176.300 0.100 0.000 0.988 87 D CA 1.318 55.385 54.000 0.111 0.000 0.845 87 D CB -0.210 40.652 40.800 0.103 0.000 0.990 87 D HN -0.004 nan 8.370 nan 0.000 0.448 88 K N 0.260 120.726 120.400 0.109 0.000 2.052 88 K HA -0.141 4.180 4.320 0.002 0.000 0.215 88 K C 2.124 178.793 176.600 0.116 0.000 1.053 88 K CA 1.019 57.390 56.287 0.140 0.000 0.934 88 K CB -0.704 31.936 32.500 0.234 0.000 0.717 88 K HN 0.207 nan 8.250 nan 0.000 0.450 89 L N -0.328 120.976 121.223 0.135 0.000 2.109 89 L HA -0.116 4.225 4.340 0.002 0.000 0.207 89 L C 1.953 178.843 176.870 0.032 0.000 1.086 89 L CA 1.344 56.221 54.840 0.063 0.000 0.760 89 L CB -0.598 41.520 42.059 0.098 0.000 0.910 89 L HN 0.173 nan 8.230 nan 0.000 0.437 90 T N -0.916 113.671 114.554 0.054 0.000 3.067 90 T HA -0.055 4.296 4.350 0.002 0.000 0.261 90 T C 0.955 175.672 174.700 0.028 0.000 1.110 90 T CA 0.193 62.312 62.100 0.032 0.000 1.113 90 T CB -0.259 68.633 68.868 0.039 0.000 0.917 90 T HN 0.343 nan 8.240 nan 0.000 0.499 91 N N 2.026 120.752 118.700 0.042 0.000 2.714 91 N HA -0.156 4.585 4.740 0.002 0.000 0.253 91 N C -1.404 174.131 175.510 0.041 0.000 1.024 91 N CA 0.854 53.928 53.050 0.040 0.000 0.726 91 N CB -1.145 37.354 38.487 0.021 0.000 0.908 91 N HN 0.318 nan 8.380 nan 0.000 0.542 92 T N 1.069 115.655 114.554 0.054 0.000 3.187 92 T HA 0.031 4.382 4.350 0.002 0.000 0.328 92 T C -0.685 174.063 174.700 0.081 0.000 0.951 92 T CA -0.695 61.438 62.100 0.053 0.000 1.049 92 T CB 1.158 70.047 68.868 0.035 0.000 1.015 92 T HN 0.162 nan 8.240 nan 0.000 0.461 93 D N 3.831 124.284 120.400 0.089 0.000 2.512 93 D HA -0.049 4.592 4.640 0.002 0.000 0.283 93 D C 0.877 177.270 176.300 0.154 0.000 1.456 93 D CA 0.224 54.297 54.000 0.122 0.000 1.224 93 D CB 0.329 41.195 40.800 0.109 0.000 1.140 93 D HN 0.564 nan 8.370 nan 0.000 0.553 94 L N 2.480 123.826 121.223 0.205 0.000 2.599 94 L HA -0.028 4.313 4.340 0.002 0.000 0.230 94 L C 1.537 178.665 176.870 0.430 0.000 1.141 94 L CA -0.168 54.818 54.840 0.243 0.000 0.877 94 L CB -0.396 41.806 42.059 0.239 0.000 1.009 94 L HN 0.237 nan 8.230 nan 0.000 0.447 95 S N 0.792 116.728 115.700 0.393 0.000 2.571 95 S HA -0.017 4.454 4.470 0.002 0.000 0.298 95 S C -0.562 174.353 174.600 0.525 0.000 1.280 95 S CA 0.113 58.563 58.200 0.416 0.000 1.052 95 S CB 0.091 63.443 63.200 0.252 0.000 0.799 95 S HN 0.205 nan 8.310 nan 0.000 0.501 96 F N 4.272 124.461 119.950 0.398 0.000 2.651 96 F HA 0.518 5.046 4.527 0.002 0.000 0.327 96 F C 0.218 176.269 175.800 0.419 0.000 1.133 96 F CA 0.523 58.744 58.000 0.368 0.000 1.076 96 F CB 0.237 39.467 39.000 0.382 0.000 1.315 96 F HN 1.093 nan 8.300 nan 0.000 0.499 97 G N 6.095 114.557 108.800 -0.563 0.000 2.574 97 G HA2 -0.298 3.663 3.960 0.002 0.000 0.286 97 G HA3 -0.298 3.663 3.960 0.002 0.000 0.286 97 G C -1.976 172.711 174.900 -0.354 0.000 1.212 97 G CA 0.097 44.840 45.100 -0.596 0.000 0.979 97 G HN 0.598 nan 8.290 nan 0.000 0.557 98 P HA 0.225 nan 4.420 nan 0.000 0.236 98 P C 0.484 177.474 177.300 -0.516 0.000 1.177 98 P CA 0.464 63.245 63.100 -0.532 0.000 0.773 98 P CB 0.017 31.323 31.700 -0.657 0.000 0.878 99 F N 0.544 120.431 119.950 -0.105 0.000 2.468 99 F HA 0.151 4.679 4.527 0.002 0.000 0.356 99 F C 1.607 177.350 175.800 -0.095 0.000 1.167 99 F CA -0.101 57.801 58.000 -0.162 0.000 1.135 99 F CB 0.097 39.002 39.000 -0.159 0.000 1.197 99 F HN -0.214 nan 8.300 nan 0.000 0.569 100 K N 1.481 121.888 120.400 0.012 0.000 2.103 100 K HA -0.030 4.291 4.320 0.002 0.000 0.204 100 K C 0.527 177.169 176.600 0.070 0.000 1.052 100 K CA 1.022 57.340 56.287 0.052 0.000 0.945 100 K CB 0.248 32.773 32.500 0.043 0.000 0.722 100 K HN 0.609 nan 8.250 nan 0.000 0.443 101 E N -1.397 118.793 120.200 -0.017 0.000 2.430 101 E HA 0.261 4.612 4.350 0.002 0.000 0.279 101 E C -1.829 174.655 176.600 -0.194 0.000 1.003 101 E CA -0.758 55.641 56.400 -0.003 0.000 0.801 101 E CB 1.227 30.956 29.700 0.047 0.000 1.313 101 E HN -0.039 nan 8.360 nan 0.000 0.459 102 W N 0.896 122.259 121.300 0.105 0.000 2.781 102 W HA 0.587 5.248 4.660 0.002 0.000 0.345 102 W C -1.057 175.526 176.519 0.106 0.000 1.085 102 W CA -0.271 57.198 57.345 0.206 0.000 1.198 102 W CB 1.191 30.738 29.460 0.146 0.000 1.423 102 W HN 0.376 nan 8.180 nan 0.000 0.532 103 Y N 0.610 121.163 120.300 0.421 0.000 2.609 103 Y HA 0.410 4.961 4.550 0.002 0.000 0.342 103 Y C -0.922 175.253 175.900 0.458 0.000 1.058 103 Y CA -2.236 56.096 58.100 0.385 0.000 1.055 103 Y CB 1.462 40.075 38.460 0.254 0.000 1.292 103 Y HN 0.347 nan 8.280 nan 0.000 0.476 104 F N 2.280 122.550 119.950 0.533 0.000 2.313 104 F HA 0.783 5.311 4.527 0.002 0.000 0.369 104 F C -0.320 175.782 175.800 0.504 0.000 1.109 104 F CA -0.709 57.575 58.000 0.474 0.000 1.132 104 F CB -0.108 39.207 39.000 0.524 0.000 1.291 104 F HN 0.553 nan 8.300 nan 0.000 0.496 105 A N 5.143 128.111 122.820 0.247 0.000 2.303 105 A HA 0.632 4.953 4.320 0.002 0.000 0.317 105 A C -1.235 176.500 177.584 0.252 0.000 1.149 105 A CA -0.733 51.389 52.037 0.143 0.000 0.822 105 A CB 0.823 19.877 19.000 0.090 0.000 1.131 105 A HN 0.873 nan 8.150 nan 0.000 0.493 106 N N 1.074 119.976 118.700 0.336 0.000 2.310 106 N HA 0.436 5.177 4.740 0.002 0.000 0.292 106 N C -1.475 174.249 175.510 0.357 0.000 1.049 106 N CA -0.609 52.716 53.050 0.458 0.000 0.849 106 N CB 1.630 40.392 38.487 0.458 0.000 1.532 106 N HN 0.555 nan 8.380 nan 0.000 0.479 107 N N 1.694 120.550 118.700 0.260 0.000 2.573 107 N HA 0.211 4.952 4.740 0.002 0.000 0.262 107 N C -2.006 173.720 175.510 0.361 0.000 1.029 107 N CA -0.471 52.646 53.050 0.112 0.000 0.882 107 N CB 0.353 38.652 38.487 -0.313 0.000 1.204 107 N HN 0.517 nan 8.380 nan 0.000 0.519 108 Y N 4.402 124.796 120.300 0.156 0.000 2.328 108 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 108 Y C -1.220 174.675 175.900 -0.008 0.000 0.966 108 Y CA -1.089 57.075 58.100 0.106 0.000 1.136 108 Y CB 0.575 39.006 38.460 -0.047 0.000 1.170 108 Y HN 0.341 nan 8.280 nan 0.000 0.470 109 I N 7.630 127.809 120.570 -0.652 0.000 2.404 109 I HA 0.322 4.493 4.170 0.002 0.000 0.293 109 I C -1.312 174.251 176.117 -0.923 0.000 0.992 109 I CA -0.865 60.014 61.300 -0.702 0.000 1.149 109 I CB 1.440 39.243 38.000 -0.327 0.000 1.315 109 I HN 0.597 nan 8.210 nan 0.000 0.446 110 Y N 4.932 124.625 120.300 -1.012 0.000 2.373 110 Y HA 0.601 5.152 4.550 0.002 0.000 0.336 110 Y C -1.509 174.000 175.900 -0.652 0.000 0.979 110 Y CA -0.828 56.845 58.100 -0.712 0.000 1.080 110 Y CB 1.565 39.714 38.460 -0.518 0.000 1.190 110 Y HN 0.608 nan 8.280 nan 0.000 0.446 111 D N 7.130 126.932 120.400 -0.996 0.000 2.469 111 D HA 0.220 4.861 4.640 0.002 0.000 0.251 111 D C -1.186 174.706 176.300 -0.680 0.000 1.173 111 D CA -0.295 53.345 54.000 -0.600 0.000 0.882 111 D CB 1.056 41.833 40.800 -0.039 0.000 1.129 111 D HN 0.737 nan 8.370 nan 0.000 0.549 112 M N 4.251 123.517 119.600 -0.556 0.000 2.386 112 M HA 0.567 5.048 4.480 0.002 0.000 0.245 112 M C -0.940 175.311 176.300 -0.081 0.000 0.982 112 M CA -0.282 54.829 55.300 -0.316 0.000 0.860 112 M CB 0.254 32.752 32.600 -0.170 0.000 1.371 112 M HN 0.494 nan 8.290 nan 0.000 0.425 113 G N 2.327 111.105 108.800 -0.036 0.000 2.495 113 G HA2 0.299 4.260 3.960 0.002 0.000 0.294 113 G HA3 0.299 4.260 3.960 0.002 0.000 0.294 113 G C -1.266 173.650 174.900 0.027 0.000 1.397 113 G CA -1.144 43.962 45.100 0.010 0.000 0.790 113 G HN 0.654 nan 8.290 nan 0.000 0.486 114 R N 0.252 120.765 120.500 0.021 0.000 3.110 114 R HA -0.064 4.277 4.340 0.002 0.000 0.347 114 R C -0.539 175.771 176.300 0.018 0.000 0.931 114 R CA 0.749 56.859 56.100 0.016 0.000 1.003 114 R CB -0.850 29.455 30.300 0.008 0.000 0.955 114 R HN 0.525 nan 8.270 nan 0.000 0.405 115 N N 2.431 121.156 118.700 0.042 0.000 2.722 115 N HA 0.041 4.782 4.740 0.002 0.000 0.242 115 N C -0.366 175.175 175.510 0.051 0.000 1.398 115 N CA -0.490 52.584 53.050 0.042 0.000 0.755 115 N CB 0.405 38.978 38.487 0.144 0.000 1.268 115 N HN 0.392 nan 8.380 nan 0.000 0.522 116 K N 0.263 120.659 120.400 -0.007 0.000 4.822 116 K HA -0.252 4.069 4.320 0.002 0.000 0.252 116 K C -0.456 176.155 176.600 0.019 0.000 0.687 116 K CA 2.302 58.575 56.287 -0.023 0.000 0.808 116 K CB -1.156 31.299 32.500 -0.074 0.000 0.777 116 K HN 0.803 nan 8.250 nan 0.000 0.840 117 D N 0.756 121.193 120.400 0.061 0.000 2.381 117 D HA 0.486 5.127 4.640 0.002 0.000 0.235 117 D C 0.746 177.126 176.300 0.134 0.000 1.068 117 D CA 0.501 54.546 54.000 0.075 0.000 0.832 117 D CB 1.248 42.078 40.800 0.049 0.000 1.101 117 D HN 0.765 nan 8.370 nan 0.000 0.515 118 G N 2.448 111.286 108.800 0.063 0.000 2.750 118 G HA2 -0.224 3.737 3.960 0.002 0.000 0.228 118 G HA3 -0.224 3.737 3.960 0.002 0.000 0.228 118 G C -0.486 174.377 174.900 -0.062 0.000 1.367 118 G CA -0.541 44.559 45.100 -0.001 0.000 0.871 118 G HN 0.765 nan 8.290 nan 0.000 0.560 119 R N -0.777 119.581 120.500 -0.236 0.000 3.006 119 R HA 0.761 5.102 4.340 0.002 0.000 0.235 119 R C -0.117 175.758 176.300 -0.708 0.000 1.362 119 R CA -0.800 55.054 56.100 -0.411 0.000 1.067 119 R CB 1.379 31.486 30.300 -0.322 0.000 1.396 119 R HN 0.764 nan 8.270 nan 0.000 0.504 120 Q N 0.557 119.949 119.800 -0.680 0.000 2.372 120 Q HA 0.388 4.729 4.340 0.002 0.000 0.273 120 Q C -1.722 174.091 176.000 -0.313 0.000 1.078 120 Q CA -0.396 55.075 55.803 -0.553 0.000 0.806 120 Q CB 2.375 30.786 28.738 -0.545 0.000 1.332 120 Q HN 0.474 nan 8.270 nan 0.000 0.435 121 S N 2.345 117.989 115.700 -0.093 0.000 2.721 121 S HA 0.471 4.942 4.470 0.002 0.000 0.264 121 S C -1.554 173.185 174.600 0.232 0.000 1.161 121 S CA -0.248 58.036 58.200 0.141 0.000 1.113 121 S CB 1.142 64.537 63.200 0.323 0.000 1.079 121 S HN 0.576 nan 8.310 nan 0.000 0.479 122 T N 4.843 119.440 114.554 0.070 0.000 2.792 122 T HA 0.429 4.780 4.350 0.002 0.000 0.280 122 T C -1.502 173.372 174.700 0.289 0.000 0.990 122 T CA -0.351 61.776 62.100 0.045 0.000 0.960 122 T CB 0.657 69.452 68.868 -0.121 0.000 0.939 122 T HN 0.628 nan 8.240 nan 0.000 0.439 123 W N 5.041 126.375 121.300 0.055 0.000 2.362 123 W HA 0.532 5.193 4.660 0.002 0.000 0.316 123 W C -1.954 174.524 176.519 -0.069 0.000 1.024 123 W CA -2.298 55.161 57.345 0.190 0.000 1.270 123 W CB 0.160 29.815 29.460 0.325 0.000 1.273 123 W HN 0.634 nan 8.180 nan 0.000 0.424 124 Y N 7.258 127.809 120.300 0.418 0.000 2.326 124 Y HA 0.454 5.005 4.550 0.002 0.000 0.337 124 Y C 0.858 176.894 175.900 0.226 0.000 1.023 124 Y CA -0.615 57.558 58.100 0.122 0.000 1.143 124 Y CB 1.270 39.584 38.460 -0.245 0.000 1.183 124 Y HN 0.303 nan 8.280 nan 0.000 0.485 125 M N 2.228 122.067 119.600 0.399 0.000 2.433 125 M HA 0.962 5.443 4.480 0.002 0.000 0.290 125 M C -0.732 175.891 176.300 0.539 0.000 1.173 125 M CA -0.503 55.041 55.300 0.407 0.000 0.905 125 M CB 2.533 35.136 32.600 0.004 0.000 1.692 125 M HN 0.719 nan 8.290 nan 0.000 0.462 126 G N 1.713 110.814 108.800 0.502 0.000 2.364 126 G HA2 0.354 4.315 3.960 0.002 0.000 0.286 126 G HA3 0.354 4.315 3.960 0.002 0.000 0.286 126 G C -2.411 172.683 174.900 0.322 0.000 1.241 126 G CA -0.907 44.409 45.100 0.360 0.000 0.887 126 G HN 0.744 nan 8.290 nan 0.000 0.484 127 L N 1.385 122.739 121.223 0.218 0.000 2.307 127 L HA 0.756 5.097 4.340 0.002 0.000 0.282 127 L C 0.502 177.491 176.870 0.198 0.000 1.051 127 L CA 0.310 55.316 54.840 0.277 0.000 0.804 127 L CB 0.600 42.816 42.059 0.263 0.000 1.197 127 L HN 1.028 nan 8.230 nan 0.000 0.431 128 G N 2.323 111.303 108.800 0.300 0.000 2.818 128 G HA2 0.661 4.622 3.960 0.002 0.000 0.286 128 G HA3 0.661 4.622 3.960 0.002 0.000 0.286 128 G C -1.216 173.853 174.900 0.281 0.000 1.364 128 G CA -0.294 44.919 45.100 0.188 0.000 0.938 128 G HN 0.693 nan 8.290 nan 0.000 0.490 129 T N -1.007 113.598 114.554 0.085 0.000 2.733 129 T HA 0.471 4.822 4.350 0.002 0.000 0.312 129 T C -2.301 172.382 174.700 -0.028 0.000 1.590 129 T CA -0.630 61.452 62.100 -0.029 0.000 1.005 129 T CB 1.951 70.498 68.868 -0.535 0.000 1.528 129 T HN 0.347 nan 8.240 nan 0.000 0.496 130 D N 1.994 122.398 120.400 0.006 0.000 2.492 130 D HA 0.551 5.192 4.640 0.002 0.000 0.248 130 D C -0.597 175.699 176.300 -0.006 0.000 1.101 130 D CA -0.190 53.826 54.000 0.026 0.000 0.840 130 D CB 1.642 42.505 40.800 0.104 0.000 1.209 130 D HN 0.380 nan 8.370 nan 0.000 0.524 131 I N 1.466 122.026 120.570 -0.016 0.000 2.428 131 I HA 0.110 4.281 4.170 0.002 0.000 0.296 131 I C 0.349 176.414 176.117 -0.086 0.000 0.985 131 I CA -0.375 60.863 61.300 -0.104 0.000 1.260 131 I CB 1.109 39.038 38.000 -0.118 0.000 1.389 131 I HN 0.116 nan 8.210 nan 0.000 0.484 132 D N 3.122 123.440 120.400 -0.136 0.000 2.473 132 D HA 0.157 4.798 4.640 0.002 0.000 0.226 132 D C 0.845 177.078 176.300 -0.113 0.000 1.089 132 D CA -0.294 53.652 54.000 -0.091 0.000 0.883 132 D CB 0.772 41.527 40.800 -0.076 0.000 1.029 132 D HN 0.632 nan 8.370 nan 0.000 0.517 133 T N 0.258 114.761 114.554 -0.085 0.000 3.148 133 T HA 0.226 4.577 4.350 0.002 0.000 0.253 133 T C 1.602 176.257 174.700 -0.075 0.000 1.134 133 T CA 0.251 62.297 62.100 -0.089 0.000 1.051 133 T CB -0.124 68.698 68.868 -0.077 0.000 0.959 133 T HN 0.507 nan 8.240 nan 0.000 0.525 134 G N 0.945 109.707 108.800 -0.062 0.000 2.175 134 G HA2 -0.248 3.713 3.960 0.002 0.000 0.265 134 G HA3 -0.248 3.713 3.960 0.002 0.000 0.265 134 G C -0.063 174.808 174.900 -0.049 0.000 0.979 134 G CA 0.671 45.740 45.100 -0.052 0.000 0.663 134 G HN 0.631 nan 8.290 nan 0.000 0.533 135 L N -0.329 120.862 121.223 -0.053 0.000 2.304 135 L HA 0.565 4.906 4.340 0.002 0.000 0.268 135 L C -1.921 174.919 176.870 -0.050 0.000 1.010 135 L CA -2.503 52.303 54.840 -0.057 0.000 0.813 135 L CB 1.705 43.720 42.059 -0.073 0.000 1.315 135 L HN -0.181 nan 8.230 nan 0.000 0.445 136 P HA 0.221 nan 4.420 nan 0.000 0.225 136 P C -1.055 176.197 177.300 -0.080 0.000 1.813 136 P CA -0.023 63.042 63.100 -0.058 0.000 1.013 136 P CB -0.168 31.492 31.700 -0.067 0.000 1.961 137 M N -2.471 117.097 119.600 -0.052 0.000 2.895 137 M HA 0.581 5.062 4.480 0.002 0.000 0.271 137 M C -1.509 174.809 176.300 0.031 0.000 1.174 137 M CA -0.662 54.607 55.300 -0.053 0.000 0.816 137 M CB 1.550 34.110 32.600 -0.067 0.000 1.647 137 M HN -0.376 nan 8.290 nan 0.000 0.506 138 S N 1.815 117.576 115.700 0.103 0.000 2.537 138 S HA 0.880 5.351 4.470 0.002 0.000 0.301 138 S C -1.426 173.260 174.600 0.143 0.000 1.092 138 S CA -0.820 57.461 58.200 0.134 0.000 1.048 138 S CB 1.835 65.154 63.200 0.199 0.000 1.053 138 S HN 0.658 nan 8.310 nan 0.000 0.501 139 L N 2.269 123.554 121.223 0.104 0.000 2.516 139 L HA 0.594 4.935 4.340 0.002 0.000 0.267 139 L C -1.406 175.510 176.870 0.077 0.000 0.957 139 L CA -0.114 54.802 54.840 0.126 0.000 0.860 139 L CB 1.664 43.779 42.059 0.094 0.000 1.265 139 L HN 0.717 nan 8.230 nan 0.000 0.403 140 S N 5.582 121.324 115.700 0.070 0.000 2.542 140 S HA 0.800 5.271 4.470 0.002 0.000 0.293 140 S C -0.620 173.995 174.600 0.026 0.000 1.089 140 S CA -0.579 57.630 58.200 0.015 0.000 0.961 140 S CB 2.481 65.644 63.200 -0.061 0.000 1.062 140 S HN 0.664 nan 8.310 nan 0.000 0.483 141 M N 2.795 122.418 119.600 0.039 0.000 2.518 141 M HA 0.519 5.000 4.480 0.002 0.000 0.300 141 M C -1.288 175.038 176.300 0.044 0.000 1.175 141 M CA -0.507 54.829 55.300 0.062 0.000 0.890 141 M CB 2.030 34.809 32.600 0.299 0.000 1.710 141 M HN 0.589 nan 8.290 nan 0.000 0.453 142 N N 1.596 120.280 118.700 -0.027 0.000 2.308 142 N HA 0.634 5.375 4.740 0.002 0.000 0.283 142 N C -1.738 173.746 175.510 -0.043 0.000 1.105 142 N CA -0.619 52.353 53.050 -0.130 0.000 0.840 142 N CB 2.803 41.094 38.487 -0.326 0.000 1.633 142 N HN 0.458 nan 8.380 nan 0.000 0.476 143 V N -0.936 118.926 119.914 -0.086 0.000 2.588 143 V HA 0.729 4.850 4.120 0.002 0.000 0.304 143 V C -1.427 174.683 176.094 0.027 0.000 1.042 143 V CA -0.596 61.840 62.300 0.227 0.000 0.877 143 V CB 0.804 32.849 31.823 0.370 0.000 0.996 143 V HN 0.586 nan 8.190 nan 0.000 0.425 144 Y N 2.203 122.733 120.300 0.383 0.000 2.602 144 Y HA 0.927 5.478 4.550 0.002 0.000 0.342 144 Y C 0.382 176.540 175.900 0.430 0.000 1.029 144 Y CA -0.705 57.623 58.100 0.381 0.000 1.080 144 Y CB 2.075 40.774 38.460 0.397 0.000 1.284 144 Y HN 1.009 nan 8.280 nan 0.000 0.485 145 A N 1.496 124.664 122.820 0.581 0.000 2.337 145 A HA 0.793 5.114 4.320 0.002 0.000 0.331 145 A C -1.050 176.756 177.584 0.370 0.000 1.137 145 A CA -0.852 51.465 52.037 0.466 0.000 0.807 145 A CB 1.603 20.848 19.000 0.409 0.000 1.250 145 A HN 0.673 nan 8.150 nan 0.000 0.468 146 K N 0.552 121.055 120.400 0.171 0.000 2.422 146 K HA 0.492 4.813 4.320 0.002 0.000 0.251 146 K C -2.298 174.101 176.600 -0.336 0.000 0.933 146 K CA -0.483 55.717 56.287 -0.145 0.000 0.798 146 K CB 1.810 34.045 32.500 -0.443 0.000 1.238 146 K HN 0.705 nan 8.250 nan 0.000 0.428 147 Y N 2.568 122.374 120.300 -0.823 0.000 2.341 147 Y HA 0.301 4.852 4.550 0.002 0.000 0.338 147 Y C -0.837 174.564 175.900 -0.832 0.000 0.965 147 Y CA -0.561 56.801 58.100 -1.229 0.000 1.108 147 Y CB 1.793 39.132 38.460 -1.868 0.000 1.180 147 Y HN 0.601 nan 8.280 nan 0.000 0.458 148 Q N 5.348 124.275 119.800 -1.455 0.000 2.241 148 Q HA 0.313 4.654 4.340 0.002 0.000 0.254 148 Q C -0.879 174.439 176.000 -1.137 0.000 0.917 148 Q CA -0.248 54.984 55.803 -0.952 0.000 0.919 148 Q CB 0.801 29.192 28.738 -0.580 0.000 1.237 148 Q HN 0.855 nan 8.270 nan 0.000 0.434 149 W N 1.243 122.302 121.300 -0.402 0.000 4.319 149 W HA 0.283 4.944 4.660 0.002 0.000 0.636 149 W C -0.223 176.186 176.519 -0.184 0.000 3.336 149 W CA -0.053 57.162 57.345 -0.217 0.000 1.129 149 W CB -0.409 29.031 29.460 -0.034 0.000 2.272 149 W HN 0.467 nan 8.180 nan 0.000 0.401 150 Q N 1.335 121.223 119.800 0.146 0.000 2.314 150 Q HA 0.109 4.450 4.340 0.002 0.000 0.258 150 Q C -0.113 175.785 176.000 -0.171 0.000 0.954 150 Q CA 0.715 56.490 55.803 -0.047 0.000 0.890 150 Q CB 0.391 29.068 28.738 -0.102 0.000 1.210 150 Q HN 0.226 nan 8.270 nan 0.000 0.410 151 N N 1.942 120.523 118.700 -0.197 0.000 2.639 151 N HA 0.073 4.814 4.740 0.002 0.000 0.265 151 N C -1.195 174.285 175.510 -0.049 0.000 1.689 151 N CA -0.149 52.788 53.050 -0.188 0.000 0.813 151 N CB 0.230 38.682 38.487 -0.058 0.000 1.353 151 N HN 0.683 nan 8.380 nan 0.000 0.510 152 Y N -0.313 119.989 120.300 0.005 0.000 3.396 152 Y HA -0.292 4.259 4.550 0.002 0.000 0.214 152 Y C 1.422 177.328 175.900 0.011 0.000 1.203 152 Y CA 1.053 59.163 58.100 0.017 0.000 1.401 152 Y CB -1.996 36.498 38.460 0.057 0.000 1.409 152 Y HN 0.557 nan 8.280 nan 0.000 0.594 153 G N -1.492 107.341 108.800 0.054 0.000 2.179 153 G HA2 -0.066 3.895 3.960 0.002 0.000 0.257 153 G HA3 -0.066 3.895 3.960 0.002 0.000 0.257 153 G C 0.476 175.398 174.900 0.037 0.000 1.010 153 G CA 0.147 45.270 45.100 0.038 0.000 0.736 153 G HN 1.500 nan 8.290 nan 0.000 0.513 154 A N -0.366 122.478 122.820 0.040 0.000 2.346 154 A HA 0.797 5.118 4.320 0.002 0.000 0.252 154 A C 1.824 179.392 177.584 -0.028 0.000 1.089 154 A CA 0.856 52.896 52.037 0.005 0.000 0.797 154 A CB 0.280 19.281 19.000 0.001 0.000 1.047 154 A HN 1.761 nan 8.150 nan 0.000 0.494 155 A N 0.783 123.578 122.820 -0.043 0.000 2.178 155 A HA -0.094 4.227 4.320 0.002 0.000 0.218 155 A C 1.233 178.782 177.584 -0.058 0.000 1.157 155 A CA 1.482 53.493 52.037 -0.043 0.000 0.689 155 A CB -0.605 18.370 19.000 -0.043 0.000 0.787 155 A HN 0.934 nan 8.150 nan 0.000 0.465 156 N N 0.108 118.761 118.700 -0.078 0.000 2.380 156 N HA 0.075 4.816 4.740 0.002 0.000 0.255 156 N C -0.589 174.824 175.510 -0.162 0.000 1.158 156 N CA -0.185 52.798 53.050 -0.111 0.000 0.878 156 N CB -0.017 38.400 38.487 -0.116 0.000 1.138 156 N HN 0.483 nan 8.380 nan 0.000 0.509 157 E N 0.700 120.821 120.200 -0.132 0.000 2.373 157 E HA 0.140 4.491 4.350 0.002 0.000 0.263 157 E C -0.425 176.047 176.600 -0.213 0.000 1.073 157 E CA -0.567 55.735 56.400 -0.164 0.000 0.894 157 E CB 0.340 29.990 29.700 -0.083 0.000 1.008 157 E HN 0.235 nan 8.360 nan 0.000 0.420 158 N N 2.550 121.053 118.700 -0.327 0.000 2.637 158 N HA -0.264 4.477 4.740 0.002 0.000 0.287 158 N C -1.441 173.891 175.510 -0.296 0.000 1.130 158 N CA 1.404 54.240 53.050 -0.356 0.000 0.764 158 N CB -0.962 37.516 38.487 -0.015 0.000 0.935 158 N HN 0.535 nan 8.380 nan 0.000 0.558 159 E N -1.512 118.303 120.200 -0.642 0.000 2.382 159 E HA 0.225 4.576 4.350 0.002 0.000 0.280 159 E C -1.572 174.795 176.600 -0.388 0.000 1.161 159 E CA -1.047 55.230 56.400 -0.205 0.000 0.905 159 E CB 0.283 29.922 29.700 -0.102 0.000 1.268 159 E HN 0.156 nan 8.360 nan 0.000 0.426 160 W N 1.527 122.812 121.300 -0.024 0.000 2.356 160 W HA 0.453 5.114 4.660 0.002 0.000 0.311 160 W C -0.283 176.112 176.519 -0.207 0.000 1.328 160 W CA 0.902 58.201 57.345 -0.077 0.000 1.251 160 W CB 1.002 30.444 29.460 -0.030 0.000 1.280 160 W HN 0.488 nan 8.180 nan 0.000 0.524 161 D N 1.960 122.280 120.400 -0.133 0.000 2.934 161 D HA 0.499 5.140 4.640 0.002 0.000 0.230 161 D C 0.271 176.397 176.300 -0.289 0.000 1.204 161 D CA 0.386 54.268 54.000 -0.197 0.000 0.873 161 D CB 1.371 42.051 40.800 -0.199 0.000 1.645 161 D HN 0.627 nan 8.370 nan 0.000 0.502 162 G N 1.125 109.700 108.800 -0.375 0.000 2.939 162 G HA2 -0.121 3.840 3.960 0.002 0.000 0.278 162 G HA3 -0.121 3.840 3.960 0.002 0.000 0.278 162 G C -1.152 173.319 174.900 -0.716 0.000 1.487 162 G CA -0.008 44.815 45.100 -0.461 0.000 0.935 162 G HN 0.435 nan 8.290 nan 0.000 0.553 163 Y N -1.004 119.021 120.300 -0.459 0.000 2.609 163 Y HA 0.812 5.363 4.550 0.002 0.000 0.342 163 Y C 0.568 176.163 175.900 -0.509 0.000 1.058 163 Y CA -0.822 56.955 58.100 -0.538 0.000 1.055 163 Y CB 2.208 40.034 38.460 -1.056 0.000 1.292 163 Y HN 0.855 nan 8.280 nan 0.000 0.476 164 R N 1.517 122.103 120.500 0.144 0.000 2.621 164 R HA 0.595 4.936 4.340 0.002 0.000 0.284 164 R C -2.372 174.395 176.300 0.779 0.000 0.998 164 R CA -0.601 55.708 56.100 0.348 0.000 0.895 164 R CB 1.355 31.499 30.300 -0.260 0.000 1.195 164 R HN 0.637 nan 8.270 nan 0.000 0.450 165 F N 4.220 124.622 119.950 0.754 0.000 2.402 165 F HA 0.445 4.973 4.527 0.002 0.000 0.355 165 F C -1.019 175.101 175.800 0.533 0.000 1.123 165 F CA -0.774 57.582 58.000 0.594 0.000 1.021 165 F CB 1.216 40.479 39.000 0.437 0.000 1.160 165 F HN 0.458 nan 8.300 nan 0.000 0.451 166 K N 8.382 128.682 120.400 -0.166 0.000 2.274 166 K HA 0.551 4.872 4.320 0.002 0.000 0.262 166 K C -1.709 174.611 176.600 -0.467 0.000 0.961 166 K CA -0.696 55.494 56.287 -0.161 0.000 0.833 166 K CB 1.375 33.950 32.500 0.125 0.000 1.102 166 K HN 0.873 nan 8.250 nan 0.000 0.436 167 I N 5.148 125.535 120.570 -0.305 0.000 2.447 167 I HA 0.352 4.523 4.170 0.002 0.000 0.287 167 I C -1.500 174.594 176.117 -0.038 0.000 1.023 167 I CA -0.566 60.635 61.300 -0.165 0.000 1.083 167 I CB 0.995 38.996 38.000 0.002 0.000 1.245 167 I HN 0.683 nan 8.210 nan 0.000 0.434 168 K N 6.312 126.688 120.400 -0.040 0.000 2.435 168 K HA 0.648 4.969 4.320 0.002 0.000 0.251 168 K C -1.938 174.641 176.600 -0.036 0.000 0.954 168 K CA -0.741 55.464 56.287 -0.137 0.000 0.820 168 K CB 2.146 34.570 32.500 -0.126 0.000 1.292 168 K HN 0.510 nan 8.250 nan 0.000 0.436 169 Y N -0.799 119.531 120.300 0.049 0.000 2.544 169 Y HA 0.669 5.220 4.550 0.002 0.000 0.342 169 Y C -1.759 174.187 175.900 0.076 0.000 1.062 169 Y CA -1.739 56.397 58.100 0.061 0.000 1.023 169 Y CB 1.279 39.787 38.460 0.080 0.000 1.308 169 Y HN 0.615 nan 8.280 nan 0.000 0.457 170 F N 2.914 122.938 119.950 0.123 0.000 2.493 170 F HA 0.805 5.333 4.527 0.002 0.000 0.329 170 F C -1.774 174.082 175.800 0.093 0.000 1.126 170 F CA -1.585 56.428 58.000 0.021 0.000 0.937 170 F CB 1.706 40.645 39.000 -0.102 0.000 1.146 170 F HN 0.427 nan 8.300 nan 0.000 0.442 171 V N 7.613 127.128 119.914 -0.665 0.000 2.398 171 V HA 0.334 4.455 4.120 0.002 0.000 0.282 171 V C -2.401 173.305 176.094 -0.647 0.000 1.014 171 V CA -1.812 60.174 62.300 -0.523 0.000 0.838 171 V CB 1.427 33.199 31.823 -0.085 0.000 1.018 171 V HN 0.629 nan 8.190 nan 0.000 0.432 172 P HA 0.270 nan 4.420 nan 0.000 0.267 172 P C 0.476 177.644 177.300 -0.219 0.000 1.209 172 P CA 0.455 63.314 63.100 -0.403 0.000 0.763 172 P CB 1.001 32.559 31.700 -0.236 0.000 0.816 173 I N 1.354 121.832 120.570 -0.154 0.000 3.716 173 I HA 0.095 4.266 4.170 0.002 0.000 0.229 173 I C 1.270 177.321 176.117 -0.110 0.000 1.022 173 I CA 1.015 62.240 61.300 -0.125 0.000 1.503 173 I CB -0.200 37.735 38.000 -0.109 0.000 1.378 173 I HN 0.405 nan 8.210 nan 0.000 0.449 174 T N -3.127 111.363 114.554 -0.108 0.000 2.626 174 T HA 0.316 4.667 4.350 0.002 0.000 0.299 174 T C -1.661 172.977 174.700 -0.103 0.000 1.181 174 T CA -0.906 61.134 62.100 -0.099 0.000 1.053 174 T CB 1.554 70.359 68.868 -0.105 0.000 1.566 174 T HN -0.078 nan 8.240 nan 0.000 0.486 175 D N 1.458 121.802 120.400 -0.095 0.000 2.193 175 D HA 0.575 5.216 4.640 0.002 0.000 0.244 175 D C -0.835 175.391 176.300 -0.123 0.000 1.064 175 D CA -0.392 53.551 54.000 -0.095 0.000 0.845 175 D CB 1.767 42.535 40.800 -0.053 0.000 1.148 175 D HN 0.578 nan 8.370 nan 0.000 0.464 176 L N 3.002 124.128 121.223 -0.162 0.000 2.464 176 L HA 0.244 4.585 4.340 0.002 0.000 0.266 176 L C -0.957 175.871 176.870 -0.069 0.000 0.965 176 L CA -0.418 54.267 54.840 -0.258 0.000 0.833 176 L CB 1.389 43.151 42.059 -0.496 0.000 1.296 176 L HN 0.598 nan 8.230 nan 0.000 0.405 177 W N 5.379 126.696 121.300 0.028 0.000 5.271 177 W HA -0.179 4.482 4.660 0.002 0.000 0.364 177 W C 1.237 177.873 176.519 0.195 0.000 1.342 177 W CA 1.377 58.777 57.345 0.091 0.000 0.899 177 W CB -2.200 27.325 29.460 0.108 0.000 2.450 177 W HN 1.114 nan 8.180 nan 0.000 1.508 178 G N -2.021 106.961 108.800 0.303 0.000 2.199 178 G HA2 -0.035 3.926 3.960 0.002 0.000 0.254 178 G HA3 -0.035 3.926 3.960 0.002 0.000 0.254 178 G C 0.658 175.658 174.900 0.168 0.000 0.982 178 G CA 0.484 45.766 45.100 0.302 0.000 0.632 178 G HN 1.191 nan 8.290 nan 0.000 0.529 179 G N -1.157 107.533 108.800 -0.183 0.000 3.016 179 G HA2 0.626 4.587 3.960 0.002 0.000 0.270 179 G HA3 0.626 4.587 3.960 0.002 0.000 0.270 179 G C -0.576 174.141 174.900 -0.306 0.000 1.352 179 G CA -0.478 44.239 45.100 -0.639 0.000 1.060 179 G HN 0.355 nan 8.290 nan 0.000 0.538 180 Q N 0.025 119.659 119.800 -0.277 0.000 2.425 180 Q HA 0.346 4.687 4.340 0.002 0.000 0.254 180 Q C -0.981 174.948 176.000 -0.118 0.000 1.032 180 Q CA -0.610 55.105 55.803 -0.147 0.000 0.798 180 Q CB 2.088 30.774 28.738 -0.086 0.000 1.210 180 Q HN 0.362 nan 8.270 nan 0.000 0.491 181 L N 2.737 123.886 121.223 -0.124 0.000 2.367 181 L HA 0.367 4.708 4.340 0.002 0.000 0.275 181 L C -0.383 176.454 176.870 -0.056 0.000 1.129 181 L CA 0.723 55.504 54.840 -0.097 0.000 0.839 181 L CB 0.841 42.809 42.059 -0.152 0.000 1.133 181 L HN 0.668 nan 8.230 nan 0.000 0.453 182 S N 3.566 119.263 115.700 -0.005 0.000 2.720 182 S HA 0.635 5.106 4.470 0.002 0.000 0.287 182 S C -1.239 173.408 174.600 0.078 0.000 1.168 182 S CA -0.742 57.460 58.200 0.004 0.000 0.832 182 S CB 1.224 64.482 63.200 0.096 0.000 1.166 182 S HN 0.645 nan 8.310 nan 0.000 0.493 183 Y N 0.106 120.346 120.300 -0.100 0.000 2.442 183 Y HA 0.786 5.336 4.550 0.002 0.000 0.344 183 Y C -1.656 174.272 175.900 0.045 0.000 0.976 183 Y CA -1.042 57.043 58.100 -0.025 0.000 1.040 183 Y CB 1.192 39.627 38.460 -0.042 0.000 1.228 183 Y HN 0.821 nan 8.280 nan 0.000 0.451 184 I N 4.991 125.097 120.570 -0.773 0.000 2.545 184 I HA 0.747 4.918 4.170 0.002 0.000 0.292 184 I C -0.272 175.272 176.117 -0.955 0.000 1.040 184 I CA -1.026 59.923 61.300 -0.584 0.000 1.068 184 I CB 2.461 40.315 38.000 -0.243 0.000 1.251 184 I HN 0.855 nan 8.210 nan 0.000 0.424 185 G N 5.277 113.576 108.800 -0.835 0.000 2.719 185 G HA2 0.778 4.739 3.960 0.002 0.000 0.298 185 G HA3 0.778 4.739 3.960 0.002 0.000 0.298 185 G C -1.522 172.746 174.900 -1.052 0.000 1.411 185 G CA -0.421 44.085 45.100 -0.990 0.000 0.991 185 G HN 0.516 nan 8.290 nan 0.000 0.509 186 F N -0.951 118.581 119.950 -0.697 0.000 2.641 186 F HA 0.863 5.391 4.527 0.002 0.000 0.308 186 F C -0.733 174.842 175.800 -0.376 0.000 1.105 186 F CA -1.282 56.413 58.000 -0.509 0.000 0.964 186 F CB 1.697 40.455 39.000 -0.404 0.000 1.294 186 F HN 0.452 nan 8.300 nan 0.000 0.442 187 T N 1.553 116.069 114.554 -0.062 0.000 2.916 187 T HA 0.411 4.762 4.350 0.002 0.000 0.298 187 T C -1.372 173.252 174.700 -0.127 0.000 1.031 187 T CA -0.939 61.046 62.100 -0.192 0.000 0.993 187 T CB 1.677 70.384 68.868 -0.268 0.000 1.045 187 T HN 0.727 nan 8.240 nan 0.000 0.454 188 N N 1.676 120.252 118.700 -0.208 0.000 2.518 188 N HA 0.461 5.202 4.740 0.002 0.000 0.254 188 N C -1.358 174.094 175.510 -0.096 0.000 0.979 188 N CA -0.474 52.540 53.050 -0.059 0.000 0.930 188 N CB 0.869 39.356 38.487 -0.000 0.000 1.152 188 N HN 0.365 nan 8.380 nan 0.000 0.505 189 F N 1.277 121.377 119.950 0.249 0.000 2.410 189 F HA 0.336 4.864 4.527 0.002 0.000 0.349 189 F C 0.312 176.417 175.800 0.508 0.000 1.117 189 F CA -0.573 57.644 58.000 0.362 0.000 1.104 189 F CB 0.920 40.170 39.000 0.416 0.000 1.122 189 F HN 0.232 nan 8.300 nan 0.000 0.483 190 D N 3.144 123.904 120.400 0.601 0.000 2.505 190 D HA 0.432 5.073 4.640 0.002 0.000 0.249 190 D C -0.925 175.755 176.300 0.633 0.000 1.082 190 D CA -0.145 54.175 54.000 0.534 0.000 0.839 190 D CB 1.943 42.941 40.800 0.329 0.000 1.317 190 D HN 0.620 nan 8.370 nan 0.000 0.497 191 W N -0.379 121.111 121.300 0.317 0.000 3.025 191 W HA 0.501 5.162 4.660 0.002 0.000 0.343 191 W C 0.579 177.285 176.519 0.311 0.000 1.246 191 W CA -0.776 56.735 57.345 0.277 0.000 1.178 191 W CB 0.484 30.096 29.460 0.254 0.000 1.463 191 W HN 0.575 nan 8.180 nan 0.000 0.578 192 G N 0.592 109.576 108.800 0.306 0.000 2.162 192 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 192 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 192 G C 0.335 175.258 174.900 0.038 0.000 0.976 192 G CA 0.440 45.653 45.100 0.188 0.000 0.655 192 G HN 1.038 nan 8.290 nan 0.000 0.533 193 S N 0.310 116.025 115.700 0.025 0.000 2.593 193 S HA 0.412 4.883 4.470 0.002 0.000 0.269 193 S C 1.458 176.063 174.600 0.009 0.000 1.334 193 S CA 0.646 58.833 58.200 -0.021 0.000 1.015 193 S CB 0.687 63.887 63.200 0.000 0.000 0.912 193 S HN 0.527 nan 8.310 nan 0.000 0.541 194 D N 2.478 122.867 120.400 -0.019 0.000 2.379 194 D HA 0.056 4.697 4.640 0.002 0.000 0.208 194 D C 1.048 177.339 176.300 -0.016 0.000 1.065 194 D CA -0.198 53.800 54.000 -0.004 0.000 0.848 194 D CB -0.280 40.514 40.800 -0.010 0.000 0.949 194 D HN 0.381 nan 8.370 nan 0.000 0.509 195 L N 0.221 121.423 121.223 -0.035 0.000 2.472 195 L HA 0.176 4.517 4.340 0.002 0.000 0.273 195 L C 1.899 178.742 176.870 -0.046 0.000 1.254 195 L CA 1.621 56.427 54.840 -0.057 0.000 0.823 195 L CB 0.202 42.212 42.059 -0.082 0.000 1.096 195 L HN 0.401 nan 8.230 nan 0.000 0.521 196 G N 0.702 109.459 108.800 -0.072 0.000 3.163 196 G HA2 -0.385 3.576 3.960 0.002 0.000 0.227 196 G HA3 -0.385 3.576 3.960 0.002 0.000 0.227 196 G C 0.856 175.743 174.900 -0.021 0.000 1.300 196 G CA 0.533 45.602 45.100 -0.052 0.000 0.867 196 G HN 0.690 nan 8.290 nan 0.000 0.533 197 D N 1.291 121.688 120.400 -0.006 0.000 2.097 197 D HA 0.043 4.684 4.640 0.002 0.000 0.197 197 D C 1.533 177.831 176.300 -0.003 0.000 0.984 197 D CA 1.465 55.468 54.000 0.006 0.000 0.826 197 D CB -0.366 40.443 40.800 0.016 0.000 0.973 197 D HN 0.466 nan 8.370 nan 0.000 0.460 198 D N -0.034 120.359 120.400 -0.013 0.000 2.352 198 D HA 0.120 4.761 4.640 0.002 0.000 0.236 198 D C -0.142 176.143 176.300 -0.025 0.000 1.148 198 D CA 0.169 54.160 54.000 -0.016 0.000 0.844 198 D CB 0.231 41.020 40.800 -0.019 0.000 0.933 198 D HN -0.082 nan 8.370 nan 0.000 0.507 199 S N -0.942 114.739 115.700 -0.031 0.000 2.677 199 S HA 0.719 5.190 4.470 0.002 0.000 0.304 199 S C 0.706 175.296 174.600 -0.017 0.000 1.108 199 S CA -0.899 57.279 58.200 -0.036 0.000 0.944 199 S CB 2.076 65.230 63.200 -0.078 0.000 1.127 199 S HN 0.187 nan 8.310 nan 0.000 0.511 200 G N 0.914 109.711 108.800 -0.004 0.000 2.553 200 G HA2 0.311 4.272 3.960 0.002 0.000 0.278 200 G HA3 0.311 4.272 3.960 0.002 0.000 0.278 200 G C -0.403 174.503 174.900 0.011 0.000 1.349 200 G CA -0.455 44.651 45.100 0.010 0.000 1.037 200 G HN 0.607 nan 8.290 nan 0.000 0.508 201 N N -0.859 117.851 118.700 0.016 0.000 2.483 201 N HA 0.560 5.301 4.740 0.002 0.000 0.285 201 N C 0.060 175.580 175.510 0.017 0.000 1.210 201 N CA -0.284 52.774 53.050 0.012 0.000 0.931 201 N CB 1.862 40.354 38.487 0.009 0.000 1.220 201 N HN 0.640 nan 8.380 nan 0.000 0.542 202 A N 0.121 122.944 122.820 0.004 0.000 2.264 202 A HA 0.438 4.759 4.320 0.002 0.000 0.304 202 A C 1.530 179.101 177.584 -0.022 0.000 1.100 202 A CA -0.585 51.445 52.037 -0.012 0.000 0.839 202 A CB 0.084 19.060 19.000 -0.040 0.000 1.121 202 A HN 0.698 nan 8.150 nan 0.000 0.496 203 I N 0.197 120.744 120.570 -0.038 0.000 2.248 203 I HA -0.293 3.878 4.170 0.002 0.000 0.248 203 I C 2.133 178.228 176.117 -0.035 0.000 1.107 203 I CA 1.843 63.124 61.300 -0.033 0.000 1.373 203 I CB -0.443 37.526 38.000 -0.051 0.000 1.055 203 I HN 0.814 nan 8.210 nan 0.000 0.418 204 N N 0.542 119.209 118.700 -0.054 0.000 2.184 204 N HA -0.183 4.558 4.740 0.002 0.000 0.190 204 N C 1.417 176.911 175.510 -0.027 0.000 1.011 204 N CA 2.040 55.060 53.050 -0.049 0.000 0.867 204 N CB -0.090 38.357 38.487 -0.067 0.000 0.993 204 N HN 0.576 nan 8.380 nan 0.000 0.433 205 G N -0.416 108.373 108.800 -0.018 0.000 2.611 205 G HA2 -0.269 3.692 3.960 0.002 0.000 0.208 205 G HA3 -0.269 3.692 3.960 0.002 0.000 0.208 205 G C 0.426 175.323 174.900 -0.004 0.000 1.201 205 G CA 0.086 45.181 45.100 -0.008 0.000 0.739 205 G HN 0.537 nan 8.290 nan 0.000 0.528 206 I N 0.466 121.031 120.570 -0.007 0.000 3.060 206 I HA 0.526 4.697 4.170 0.002 0.000 0.285 206 I C 0.628 176.746 176.117 0.000 0.000 1.190 206 I CA -0.489 60.810 61.300 -0.001 0.000 1.363 206 I CB 0.400 38.398 38.000 -0.003 0.000 1.396 206 I HN 0.120 nan 8.210 nan 0.000 0.607 207 K N 1.776 122.179 120.400 0.005 0.000 2.276 207 K HA 0.094 4.415 4.320 0.002 0.000 0.259 207 K C 1.272 177.875 176.600 0.005 0.000 1.001 207 K CA 0.532 56.821 56.287 0.004 0.000 0.927 207 K CB 0.874 33.376 32.500 0.002 0.000 0.969 207 K HN 0.851 nan 8.250 nan 0.000 0.490 208 T N -0.738 113.817 114.554 0.002 0.000 2.937 208 T HA 0.049 4.400 4.350 0.002 0.000 0.260 208 T C 0.918 175.593 174.700 -0.043 0.000 1.051 208 T CA 0.376 62.492 62.100 0.026 0.000 1.141 208 T CB 0.271 69.174 68.868 0.058 0.000 0.879 208 T HN 0.283 nan 8.240 nan 0.000 0.459 209 R N 0.696 121.122 120.500 -0.123 0.000 2.893 209 R HA 0.743 5.084 4.340 0.002 0.000 0.245 209 R C -0.678 175.564 176.300 -0.098 0.000 1.192 209 R CA -0.498 55.474 56.100 -0.214 0.000 1.077 209 R CB 0.844 30.955 30.300 -0.315 0.000 1.253 209 R HN 0.176 nan 8.270 nan 0.000 0.505 210 T N 0.166 114.665 114.554 -0.092 0.000 2.893 210 T HA 0.274 4.625 4.350 0.002 0.000 0.293 210 T C 0.759 175.475 174.700 0.027 0.000 1.027 210 T CA -0.603 61.495 62.100 -0.002 0.000 0.988 210 T CB 1.591 70.481 68.868 0.037 0.000 1.043 210 T HN 0.448 nan 8.240 nan 0.000 0.461 211 N N 1.297 120.040 118.700 0.071 0.000 2.459 211 N HA 0.007 4.748 4.740 0.002 0.000 0.181 211 N C 0.344 175.950 175.510 0.160 0.000 1.046 211 N CA 0.416 53.525 53.050 0.098 0.000 0.904 211 N CB 0.179 38.737 38.487 0.118 0.000 0.964 211 N HN 0.626 nan 8.380 nan 0.000 0.444 212 N N -1.961 116.856 118.700 0.195 0.000 3.157 212 N HA 0.559 5.300 4.740 0.002 0.000 0.291 212 N C -1.429 174.239 175.510 0.263 0.000 1.515 212 N CA -0.828 52.389 53.050 0.279 0.000 0.807 212 N CB 1.931 40.622 38.487 0.341 0.000 1.672 212 N HN -0.213 nan 8.380 nan 0.000 0.592 213 S N -1.360 114.528 115.700 0.312 0.000 2.678 213 S HA 0.489 4.960 4.470 0.002 0.000 0.290 213 S C -2.244 172.505 174.600 0.247 0.000 1.047 213 S CA -0.815 57.553 58.200 0.279 0.000 0.851 213 S CB 0.198 63.537 63.200 0.231 0.000 1.058 213 S HN 0.563 nan 8.310 nan 0.000 0.451 214 I N 2.435 123.115 120.570 0.184 0.000 2.545 214 I HA 0.769 4.940 4.170 0.002 0.000 0.292 214 I C -0.267 175.783 176.117 -0.111 0.000 1.040 214 I CA -0.919 60.376 61.300 -0.009 0.000 1.068 214 I CB 2.093 40.063 38.000 -0.050 0.000 1.251 214 I HN 0.746 nan 8.210 nan 0.000 0.424 215 A N 3.790 126.452 122.820 -0.263 0.000 2.522 215 A HA 0.605 4.926 4.320 0.002 0.000 0.285 215 A C -0.673 176.625 177.584 -0.477 0.000 1.198 215 A CA -0.407 51.357 52.037 -0.455 0.000 0.742 215 A CB 1.377 20.161 19.000 -0.360 0.000 1.176 215 A HN 0.580 nan 8.150 nan 0.000 0.444 216 S N 1.510 116.889 115.700 -0.535 0.000 2.489 216 S HA 0.752 5.223 4.470 0.002 0.000 0.291 216 S C -0.028 174.136 174.600 -0.726 0.000 1.151 216 S CA -0.218 57.650 58.200 -0.554 0.000 1.082 216 S CB 0.724 63.689 63.200 -0.392 0.000 1.019 216 S HN 0.717 nan 8.310 nan 0.000 0.492 217 S N 3.718 118.825 115.700 -0.988 0.000 2.513 217 S HA 0.559 5.030 4.470 0.002 0.000 0.299 217 S C -1.440 172.494 174.600 -1.109 0.000 1.087 217 S CA -0.795 56.768 58.200 -1.061 0.000 1.012 217 S CB 0.934 63.224 63.200 -1.516 0.000 1.044 217 S HN 0.763 nan 8.310 nan 0.000 0.485 218 H N 1.762 120.666 119.070 -0.276 0.000 2.658 218 H HA 0.527 5.084 4.556 0.002 0.000 0.337 218 H C -0.909 174.357 175.328 -0.105 0.000 1.009 218 H CA -0.402 55.585 56.048 -0.103 0.000 1.231 218 H CB 0.965 30.846 29.762 0.197 0.000 1.508 218 H HN 0.452 nan 8.280 nan 0.000 0.517 219 I N 3.585 124.064 120.570 -0.152 0.000 2.509 219 I HA 0.155 4.326 4.170 0.002 0.000 0.293 219 I C -0.737 175.381 176.117 0.002 0.000 1.020 219 I CA -0.956 60.295 61.300 -0.082 0.000 1.088 219 I CB 2.510 40.418 38.000 -0.153 0.000 1.267 219 I HN 0.139 nan 8.210 nan 0.000 0.430 220 L N 5.898 127.176 121.223 0.092 0.000 2.316 220 L HA 0.740 5.081 4.340 0.002 0.000 0.280 220 L C -0.322 176.602 176.870 0.090 0.000 1.006 220 L CA -0.363 54.548 54.840 0.117 0.000 0.836 220 L CB 1.091 43.218 42.059 0.114 0.000 1.221 220 L HN 0.712 nan 8.230 nan 0.000 0.418 221 A N 5.583 128.447 122.820 0.073 0.000 2.343 221 A HA 0.663 4.984 4.320 0.002 0.000 0.316 221 A C -1.303 176.330 177.584 0.082 0.000 1.104 221 A CA -0.496 51.592 52.037 0.085 0.000 0.768 221 A CB 1.034 20.053 19.000 0.033 0.000 1.213 221 A HN 0.675 nan 8.150 nan 0.000 0.456 222 L N 3.497 124.813 121.223 0.156 0.000 2.276 222 L HA 0.381 4.722 4.340 0.002 0.000 0.286 222 L C -0.854 176.116 176.870 0.167 0.000 1.024 222 L CA -0.520 54.390 54.840 0.117 0.000 0.826 222 L CB 0.822 43.003 42.059 0.204 0.000 1.211 222 L HN 0.717 nan 8.230 nan 0.000 0.422 223 N N 4.397 123.085 118.700 -0.020 0.000 2.417 223 N HA 0.338 5.079 4.740 0.002 0.000 0.274 223 N C -1.229 174.201 175.510 -0.134 0.000 0.987 223 N CA -0.294 52.765 53.050 0.015 0.000 0.912 223 N CB 1.902 40.365 38.487 -0.039 0.000 1.177 223 N HN 0.384 nan 8.380 nan 0.000 0.490 224 Y N -0.013 120.398 120.300 0.185 0.000 2.654 224 Y HA 0.092 4.643 4.550 0.002 0.000 0.328 224 Y C 1.723 177.646 175.900 0.038 0.000 1.174 224 Y CA -0.700 57.489 58.100 0.149 0.000 1.293 224 Y CB 0.631 39.242 38.460 0.251 0.000 1.464 224 Y HN 0.419 nan 8.280 nan 0.000 0.559 225 D N -0.765 119.743 120.400 0.181 0.000 2.149 225 D HA -0.243 4.398 4.640 0.002 0.000 0.194 225 D C 1.261 177.315 176.300 -0.409 0.000 1.001 225 D CA 2.324 56.261 54.000 -0.105 0.000 0.849 225 D CB 0.163 40.927 40.800 -0.061 0.000 0.939 225 D HN 0.594 nan 8.370 nan 0.000 0.449 226 H N -3.131 115.914 119.070 -0.042 0.000 2.348 226 H HA 0.132 4.689 4.556 0.002 0.000 0.233 226 H C 0.037 175.080 175.328 -0.475 0.000 0.889 226 H CA -0.157 55.603 56.048 -0.479 0.000 1.034 226 H CB -0.440 28.827 29.762 -0.825 0.000 1.393 226 H HN 0.042 nan 8.280 nan 0.000 0.422 227 W N 3.814 125.155 121.300 0.068 0.000 2.261 227 W HA 0.290 4.950 4.660 0.002 0.000 0.323 227 W C 0.788 177.382 176.519 0.125 0.000 1.243 227 W CA 0.254 57.607 57.345 0.014 0.000 1.210 227 W CB 0.511 30.009 29.460 0.063 0.000 1.149 227 W HN 0.203 nan 8.180 nan 0.000 0.562 228 H N 0.213 119.348 119.070 0.107 0.000 3.016 228 H HA 0.497 5.054 4.556 0.002 0.000 0.362 228 H C -1.841 173.349 175.328 -0.231 0.000 1.233 228 H CA -1.273 54.844 56.048 0.115 0.000 1.124 228 H CB 1.434 31.233 29.762 0.061 0.000 1.850 228 H HN 0.427 nan 8.280 nan 0.000 0.549 229 Y N -0.076 120.451 120.300 0.379 0.000 2.477 229 Y HA 0.535 5.086 4.550 0.002 0.000 0.347 229 Y C -0.456 175.586 175.900 0.235 0.000 0.981 229 Y CA -0.805 57.462 58.100 0.278 0.000 1.033 229 Y CB 2.758 41.371 38.460 0.256 0.000 1.245 229 Y HN 0.668 nan 8.280 nan 0.000 0.455 230 S N 1.327 117.216 115.700 0.314 0.000 2.575 230 S HA 0.657 5.128 4.470 0.002 0.000 0.278 230 S C -1.350 173.362 174.600 0.186 0.000 1.139 230 S CA -0.802 57.524 58.200 0.210 0.000 0.954 230 S CB 1.793 65.081 63.200 0.146 0.000 1.054 230 S HN 0.333 nan 8.310 nan 0.000 0.483 231 V N 3.060 123.069 119.914 0.158 0.000 2.459 231 V HA 0.618 4.739 4.120 0.002 0.000 0.295 231 V C -0.575 175.607 176.094 0.146 0.000 1.029 231 V CA -0.574 61.818 62.300 0.153 0.000 0.874 231 V CB 1.667 33.568 31.823 0.129 0.000 0.985 231 V HN 0.707 nan 8.190 nan 0.000 0.438 232 V N 3.706 123.733 119.914 0.189 0.000 2.531 232 V HA 0.793 4.914 4.120 0.002 0.000 0.301 232 V C 0.150 176.409 176.094 0.275 0.000 1.034 232 V CA -0.598 61.819 62.300 0.195 0.000 0.865 232 V CB 1.846 33.776 31.823 0.178 0.000 0.995 232 V HN 0.974 nan 8.190 nan 0.000 0.424 233 A N 5.214 128.191 122.820 0.262 0.000 2.271 233 A HA 0.865 5.186 4.320 0.002 0.000 0.317 233 A C -0.265 177.569 177.584 0.416 0.000 1.245 233 A CA -0.636 51.633 52.037 0.386 0.000 0.857 233 A CB 0.791 19.995 19.000 0.340 0.000 1.175 233 A HN 0.850 nan 8.150 nan 0.000 0.512 234 R N 2.062 122.787 120.500 0.375 0.000 2.621 234 R HA 0.558 4.899 4.340 0.002 0.000 0.292 234 R C -2.039 174.041 176.300 -0.367 0.000 0.969 234 R CA -0.495 55.517 56.100 -0.147 0.000 0.887 234 R CB 1.319 31.379 30.300 -0.399 0.000 1.180 234 R HN 0.760 nan 8.270 nan 0.000 0.450 235 Y N 4.349 124.061 120.300 -0.980 0.000 2.393 235 Y HA 0.515 5.066 4.550 0.002 0.000 0.341 235 Y C -1.405 174.059 175.900 -0.726 0.000 0.988 235 Y CA -0.589 56.824 58.100 -1.146 0.000 1.078 235 Y CB 1.325 38.723 38.460 -1.771 0.000 1.203 235 Y HN 0.514 nan 8.280 nan 0.000 0.453 236 W N 5.496 126.128 121.300 -1.113 0.000 2.781 236 W HA 0.283 4.944 4.660 0.002 0.000 0.345 236 W C -0.896 175.130 176.519 -0.820 0.000 1.085 236 W CA -0.766 56.135 57.345 -0.739 0.000 1.198 236 W CB 1.860 31.002 29.460 -0.529 0.000 1.423 236 W HN 0.522 nan 8.180 nan 0.000 0.532 237 H N 3.430 122.377 119.070 -0.205 0.000 2.991 237 H HA 0.108 4.665 4.556 0.002 0.000 0.304 237 H C -0.464 174.872 175.328 0.015 0.000 1.040 237 H CA -0.016 55.976 56.048 -0.094 0.000 1.410 237 H CB 0.595 30.390 29.762 0.055 0.000 1.529 237 H HN 0.545 nan 8.280 nan 0.000 0.509 238 D N 3.092 123.346 120.400 -0.243 0.000 2.718 238 D HA -0.125 4.516 4.640 0.002 0.000 0.242 238 D C 0.714 177.044 176.300 0.050 0.000 1.123 238 D CA 1.104 55.051 54.000 -0.088 0.000 0.690 238 D CB -1.235 39.543 40.800 -0.038 0.000 1.059 238 D HN 0.867 nan 8.370 nan 0.000 0.429 239 G N -0.379 108.422 108.800 0.002 0.000 2.464 239 G HA2 0.309 4.270 3.960 0.002 0.000 0.231 239 G HA3 0.309 4.270 3.960 0.002 0.000 0.231 239 G C 1.415 176.421 174.900 0.178 0.000 1.267 239 G CA 0.788 45.891 45.100 0.004 0.000 0.863 239 G HN 1.011 nan 8.290 nan 0.000 0.559 240 G N 0.477 109.447 108.800 0.282 0.000 2.309 240 G HA2 -0.333 3.628 3.960 0.002 0.000 0.286 240 G HA3 -0.333 3.628 3.960 0.002 0.000 0.286 240 G C 0.737 175.755 174.900 0.197 0.000 1.002 240 G CA 1.108 46.442 45.100 0.390 0.000 0.786 240 G HN 1.520 nan 8.290 nan 0.000 0.511 241 Q N -3.697 116.185 119.800 0.137 0.000 2.494 241 Q HA -0.198 4.143 4.340 0.002 0.000 0.266 241 Q C -0.068 175.842 176.000 -0.150 0.000 1.053 241 Q CA 1.090 56.896 55.803 0.005 0.000 1.029 241 Q CB -1.371 27.346 28.738 -0.035 0.000 1.423 241 Q HN 0.768 nan 8.270 nan 0.000 0.516 242 W N 1.338 122.641 121.300 0.005 0.000 2.332 242 W HA 0.326 4.987 4.660 0.001 0.000 0.306 242 W C 0.684 177.170 176.519 -0.055 0.000 1.149 242 W CA -0.660 56.671 57.345 -0.024 0.000 1.271 242 W CB 0.582 30.013 29.460 -0.048 0.000 1.243 242 W HN 0.066 nan 8.180 nan 0.000 0.459 243 N N 3.102 121.868 118.700 0.110 0.000 2.429 243 N HA -0.089 4.652 4.740 0.002 0.000 0.271 243 N C -0.263 175.267 175.510 0.033 0.000 1.272 243 N CA 0.301 53.378 53.050 0.044 0.000 0.921 243 N CB 0.190 38.690 38.487 0.022 0.000 1.128 243 N HN 0.364 nan 8.380 nan 0.000 0.481 244 D N 2.736 123.118 120.400 -0.031 0.000 2.583 244 D HA -0.049 4.592 4.640 0.002 0.000 0.232 244 D C 0.278 176.547 176.300 -0.052 0.000 1.128 244 D CA 1.093 55.055 54.000 -0.063 0.000 0.859 244 D CB 0.314 41.042 40.800 -0.120 0.000 1.169 244 D HN 0.717 nan 8.370 nan 0.000 0.481 245 D N 1.146 121.504 120.400 -0.069 0.000 3.006 245 D HA -0.217 4.424 4.640 0.002 0.000 0.205 245 D C -0.564 175.678 176.300 -0.096 0.000 1.075 245 D CA 1.054 55.007 54.000 -0.079 0.000 1.000 245 D CB -1.304 39.465 40.800 -0.051 0.000 1.097 245 D HN 0.552 nan 8.370 nan 0.000 0.426 246 A N 0.870 123.639 122.820 -0.085 0.000 2.520 246 A HA 0.291 4.612 4.320 0.002 0.000 0.245 246 A C 0.463 177.914 177.584 -0.221 0.000 1.072 246 A CA 0.566 52.548 52.037 -0.092 0.000 0.761 246 A CB 0.353 19.349 19.000 -0.006 0.000 1.004 246 A HN 0.347 nan 8.150 nan 0.000 0.499 247 E N 2.647 122.721 120.200 -0.211 0.000 2.089 247 E HA 0.434 4.785 4.350 0.002 0.000 0.284 247 E C -1.088 175.296 176.600 -0.360 0.000 1.023 247 E CA -0.534 55.680 56.400 -0.311 0.000 0.819 247 E CB 0.329 29.917 29.700 -0.186 0.000 1.076 247 E HN 0.480 nan 8.360 nan 0.000 0.396 248 L N 3.496 124.294 121.223 -0.708 0.000 2.260 248 L HA 0.547 4.888 4.340 0.002 0.000 0.265 248 L C -0.205 176.403 176.870 -0.436 0.000 1.015 248 L CA -0.943 53.535 54.840 -0.603 0.000 0.826 248 L CB 1.341 42.883 42.059 -0.862 0.000 1.373 248 L HN 0.543 nan 8.230 nan 0.000 0.450 249 N N 0.083 118.753 118.700 -0.050 0.000 2.699 249 N HA 0.169 4.910 4.740 0.002 0.000 0.271 249 N C -1.030 174.715 175.510 0.393 0.000 1.216 249 N CA -0.198 52.960 53.050 0.180 0.000 0.844 249 N CB 0.640 39.194 38.487 0.112 0.000 1.462 249 N HN 0.230 nan 8.380 nan 0.000 0.555 250 F N 1.440 121.539 119.950 0.249 0.000 2.663 250 F HA 0.366 4.894 4.527 0.002 0.000 0.299 250 F C 1.836 177.653 175.800 0.028 0.000 1.143 250 F CA -0.096 57.964 58.000 0.099 0.000 1.387 250 F CB -0.389 38.626 39.000 0.025 0.000 1.019 250 F HN 0.727 nan 8.300 nan 0.000 0.523 251 G N 0.702 109.624 108.800 0.204 0.000 2.131 251 G HA2 -0.269 3.692 3.960 0.002 0.000 0.201 251 G HA3 -0.269 3.692 3.960 0.002 0.000 0.201 251 G C 0.648 175.585 174.900 0.060 0.000 1.000 251 G CA 0.014 45.178 45.100 0.108 0.000 0.680 251 G HN 0.366 nan 8.290 nan 0.000 0.514 252 N N 0.141 118.869 118.700 0.046 0.000 2.167 252 N HA 0.435 5.176 4.740 0.002 0.000 0.234 252 N C 0.754 176.262 175.510 -0.004 0.000 1.312 252 N CA 1.111 54.160 53.050 -0.003 0.000 0.861 252 N CB 1.609 40.064 38.487 -0.053 0.000 1.217 252 N HN 1.619 nan 8.380 nan 0.000 0.504 253 G N 1.078 109.897 108.800 0.033 0.000 2.497 253 G HA2 -0.189 3.772 3.960 0.002 0.000 0.686 253 G HA3 -0.189 3.772 3.960 0.002 0.000 0.686 253 G C -1.121 173.832 174.900 0.089 0.000 1.288 253 G CA -0.950 44.174 45.100 0.040 0.000 0.899 253 G HN 0.081 nan 8.290 nan 0.000 0.608 254 N N -0.329 118.414 118.700 0.072 0.000 2.482 254 N HA 0.755 5.496 4.740 0.002 0.000 0.260 254 N C 0.033 175.632 175.510 0.149 0.000 1.236 254 N CA 0.829 53.923 53.050 0.073 0.000 0.938 254 N CB 0.658 39.144 38.487 -0.002 0.000 1.128 254 N HN 0.881 nan 8.380 nan 0.000 0.448 255 F N -1.813 118.034 119.950 -0.171 0.000 2.741 255 F HA 0.525 5.053 4.527 0.002 0.000 0.313 255 F C -1.165 174.521 175.800 -0.190 0.000 1.153 255 F CA -1.233 56.654 58.000 -0.188 0.000 0.931 255 F CB 1.476 40.327 39.000 -0.248 0.000 1.335 255 F HN 0.106 nan 8.300 nan 0.000 0.460 256 N N 1.251 119.850 118.700 -0.168 0.000 2.321 256 N HA 0.450 5.191 4.740 0.002 0.000 0.299 256 N C -1.280 174.105 175.510 -0.208 0.000 1.048 256 N CA -0.552 52.338 53.050 -0.267 0.000 0.836 256 N CB 2.930 41.335 38.487 -0.136 0.000 1.269 256 N HN 0.479 nan 8.380 nan 0.000 0.486 257 V N 2.805 122.553 119.914 -0.277 0.000 2.637 257 V HA 0.121 4.242 4.120 0.002 0.000 0.296 257 V C 0.745 176.757 176.094 -0.136 0.000 1.046 257 V CA 0.082 62.269 62.300 -0.189 0.000 1.066 257 V CB 0.353 32.087 31.823 -0.150 0.000 0.968 257 V HN 0.460 nan 8.190 nan 0.000 0.483 258 R N 2.846 123.254 120.500 -0.153 0.000 2.983 258 R HA 0.216 4.557 4.340 0.002 0.000 0.300 258 R C 1.164 177.343 176.300 -0.200 0.000 1.367 258 R CA 0.027 56.036 56.100 -0.152 0.000 1.564 258 R CB 0.502 30.709 30.300 -0.156 0.000 1.314 258 R HN 0.861 nan 8.270 nan 0.000 0.622 259 S N -1.629 113.966 115.700 -0.174 0.000 2.489 259 S HA 0.007 4.478 4.470 0.002 0.000 0.228 259 S C 0.840 175.304 174.600 -0.226 0.000 0.995 259 S CA 0.377 58.454 58.200 -0.205 0.000 0.934 259 S CB 0.199 63.353 63.200 -0.077 0.000 0.771 259 S HN 0.143 nan 8.310 nan 0.000 0.522 260 T N 1.820 116.251 114.554 -0.205 0.000 2.794 260 T HA 0.706 5.057 4.350 0.002 0.000 0.280 260 T C 0.254 174.838 174.700 -0.193 0.000 0.987 260 T CA 0.108 62.057 62.100 -0.251 0.000 0.993 260 T CB 1.292 70.041 68.868 -0.199 0.000 0.939 260 T HN 0.706 nan 8.240 nan 0.000 0.449 261 G N 1.712 110.291 108.800 -0.369 0.000 2.357 261 G HA2 0.230 4.191 3.960 0.002 0.000 0.289 261 G HA3 0.230 4.191 3.960 0.002 0.000 0.289 261 G C -2.189 172.679 174.900 -0.053 0.000 1.302 261 G CA -1.126 43.941 45.100 -0.054 0.000 0.936 261 G HN 0.569 nan 8.290 nan 0.000 0.513 262 W N -0.212 121.259 121.300 0.286 0.000 2.509 262 W HA 0.744 5.405 4.660 0.002 0.000 0.351 262 W C 0.633 177.363 176.519 0.352 0.000 1.107 262 W CA 0.534 58.088 57.345 0.348 0.000 1.264 262 W CB 2.238 31.886 29.460 0.313 0.000 1.312 262 W HN 1.125 nan 8.180 nan 0.000 0.608 263 G N -0.481 108.744 108.800 0.707 0.000 2.677 263 G HA2 0.640 4.601 3.960 0.002 0.000 0.291 263 G HA3 0.640 4.601 3.960 0.002 0.000 0.291 263 G C -1.437 173.735 174.900 0.454 0.000 1.435 263 G CA -0.365 45.064 45.100 0.548 0.000 0.826 263 G HN 0.771 nan 8.290 nan 0.000 0.491 264 G N -1.601 107.360 108.800 0.269 0.000 2.725 264 G HA2 0.704 4.665 3.960 0.002 0.000 0.288 264 G HA3 0.704 4.665 3.960 0.002 0.000 0.288 264 G C -2.133 172.756 174.900 -0.018 0.000 1.399 264 G CA -0.713 44.519 45.100 0.219 0.000 0.859 264 G HN 0.541 nan 8.290 nan 0.000 0.479 265 Y N -1.154 119.263 120.300 0.196 0.000 2.553 265 Y HA 0.656 5.207 4.550 0.002 0.000 0.347 265 Y C -0.163 175.802 175.900 0.107 0.000 1.019 265 Y CA -0.944 57.249 58.100 0.154 0.000 1.032 265 Y CB 2.620 41.169 38.460 0.147 0.000 1.284 265 Y HN 0.280 nan 8.280 nan 0.000 0.466 266 L N 3.368 124.735 121.223 0.238 0.000 2.376 266 L HA 0.697 5.038 4.340 0.002 0.000 0.275 266 L C -1.341 175.614 176.870 0.141 0.000 0.987 266 L CA -0.949 53.991 54.840 0.166 0.000 0.828 266 L CB 1.675 43.802 42.059 0.115 0.000 1.249 266 L HN 0.367 nan 8.230 nan 0.000 0.409 267 V N 4.332 124.336 119.914 0.150 0.000 2.487 267 V HA 0.524 4.645 4.120 0.002 0.000 0.298 267 V C -0.259 175.905 176.094 0.117 0.000 1.028 267 V CA -0.629 61.742 62.300 0.118 0.000 0.860 267 V CB 2.514 34.407 31.823 0.118 0.000 0.991 267 V HN 0.414 nan 8.190 nan 0.000 0.427 268 V N 3.677 123.621 119.914 0.050 0.000 2.531 268 V HA 0.981 5.102 4.120 0.002 0.000 0.301 268 V C 0.462 176.496 176.094 -0.099 0.000 1.034 268 V CA 0.059 62.316 62.300 -0.071 0.000 0.865 268 V CB 1.546 33.367 31.823 -0.003 0.000 0.995 268 V HN 1.043 nan 8.190 nan 0.000 0.424 269 G N 2.564 111.114 108.800 -0.417 0.000 2.827 269 G HA2 0.654 4.615 3.960 0.002 0.000 0.296 269 G HA3 0.654 4.615 3.960 0.002 0.000 0.296 269 G C -2.339 172.088 174.900 -0.788 0.000 1.362 269 G CA -0.613 44.214 45.100 -0.454 0.000 0.809 269 G HN 0.594 nan 8.290 nan 0.000 0.522 270 Y N 0.764 120.641 120.300 -0.705 0.000 2.396 270 Y HA 0.483 5.034 4.550 0.002 0.000 0.332 270 Y C -0.979 174.769 175.900 -0.253 0.000 1.034 270 Y CA -1.124 56.456 58.100 -0.868 0.000 1.057 270 Y CB 1.749 39.316 38.460 -1.489 0.000 1.220 270 Y HN 0.382 nan 8.280 nan 0.000 0.440 271 N N 6.743 125.172 118.700 -0.451 0.000 2.420 271 N HA 0.175 4.916 4.740 0.002 0.000 0.249 271 N C -0.784 174.613 175.510 -0.189 0.000 1.033 271 N CA 0.100 53.078 53.050 -0.120 0.000 0.944 271 N CB 0.499 38.931 38.487 -0.091 0.000 1.113 271 N HN 0.420 nan 8.380 nan 0.000 0.502 272 F N 0.000 119.977 119.950 0.045 0.000 2.286 272 F HA 0.000 4.528 4.527 0.002 0.000 0.279 272 F CA 0.000 58.115 58.000 0.192 0.000 1.383 272 F CB 0.000 39.140 39.000 0.234 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574