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 1tlw_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 0.000 177.076 176.870 0.343 0.000 1.165 9 L CA 0.000 55.067 54.840 0.378 0.000 0.813 9 L CB 0.000 42.374 42.059 0.526 0.000 0.961 10 S N 1.066 116.939 115.700 0.288 0.000 2.575 10 S HA 0.182 4.653 4.470 0.002 0.000 0.237 10 S C 0.139 174.924 174.600 0.308 0.000 0.975 10 S CA -0.135 58.218 58.200 0.256 0.000 0.960 10 S CB -0.129 63.210 63.200 0.232 0.000 0.822 10 S HN 0.698 nan 8.310 nan 0.000 0.472 11 D N 0.859 121.494 120.400 0.392 0.000 2.340 11 D HA 0.082 4.723 4.640 0.002 0.000 0.220 11 D C 1.115 177.651 176.300 0.393 0.000 1.039 11 D CA 0.256 54.462 54.000 0.344 0.000 0.866 11 D CB 0.192 41.139 40.800 0.246 0.000 0.913 11 D HN 0.649 nan 8.370 nan 0.000 0.523 12 W N -1.947 119.307 121.300 -0.076 0.000 5.450 12 W HA 0.139 4.800 4.660 0.002 0.000 0.164 12 W C -0.052 176.178 176.519 -0.482 0.000 1.291 12 W CA -0.518 56.694 57.345 -0.222 0.000 1.920 12 W CB -0.526 28.906 29.460 -0.047 0.000 0.571 12 W HN -0.182 nan 8.180 nan 0.000 1.104 13 W N 5.833 126.444 121.300 -1.148 0.000 2.546 13 W HA 0.287 4.948 4.660 0.002 0.000 0.323 13 W C -0.843 175.353 176.519 -0.537 0.000 1.272 13 W CA 0.481 57.242 57.345 -0.974 0.000 1.404 13 W CB -0.039 28.672 29.460 -1.249 0.000 1.411 13 W HN -0.091 nan 8.180 nan 0.000 0.480 14 H N 4.867 123.689 119.070 -0.413 0.000 2.458 14 H HA 0.357 4.914 4.556 0.002 0.000 0.330 14 H C -0.231 174.877 175.328 -0.366 0.000 1.111 14 H CA -0.322 55.588 56.048 -0.230 0.000 1.245 14 H CB 1.683 31.394 29.762 -0.084 0.000 1.456 14 H HN 0.346 nan 8.280 nan 0.000 0.488 15 Q N 0.761 120.556 119.800 -0.009 0.000 2.416 15 Q HA 0.635 4.975 4.340 0.002 0.000 0.279 15 Q C -0.719 175.333 176.000 0.086 0.000 1.101 15 Q CA -0.979 54.798 55.803 -0.043 0.000 0.830 15 Q CB 3.222 32.043 28.738 0.137 0.000 1.402 15 Q HN 0.575 nan 8.270 nan 0.000 0.445 16 S N 0.241 115.960 115.700 0.031 0.000 2.556 16 S HA 0.436 4.907 4.470 0.002 0.000 0.280 16 S C -1.854 172.863 174.600 0.194 0.000 1.141 16 S CA -0.556 57.770 58.200 0.211 0.000 0.883 16 S CB 1.457 64.758 63.200 0.167 0.000 1.103 16 S HN 0.302 nan 8.310 nan 0.000 0.453 17 V N 5.518 125.637 119.914 0.341 0.000 2.459 17 V HA 0.656 4.777 4.120 0.002 0.000 0.295 17 V C -0.527 175.707 176.094 0.235 0.000 1.029 17 V CA -0.741 61.737 62.300 0.297 0.000 0.874 17 V CB 1.739 33.760 31.823 0.330 0.000 0.985 17 V HN 0.878 nan 8.190 nan 0.000 0.438 18 N N 2.846 121.678 118.700 0.220 0.000 2.405 18 N HA 0.648 5.389 4.740 0.002 0.000 0.285 18 N C -1.358 174.275 175.510 0.206 0.000 1.262 18 N CA -0.519 52.646 53.050 0.192 0.000 0.773 18 N CB 2.532 41.143 38.487 0.207 0.000 1.490 18 N HN 0.298 nan 8.380 nan 0.000 0.486 19 V N 1.254 121.271 119.914 0.172 0.000 2.378 19 V HA 0.396 4.517 4.120 0.002 0.000 0.288 19 V C -0.183 175.981 176.094 0.116 0.000 1.016 19 V CA -0.692 61.701 62.300 0.155 0.000 0.840 19 V CB 1.464 33.364 31.823 0.128 0.000 0.994 19 V HN 0.373 nan 8.190 nan 0.000 0.431 20 V N 3.381 123.333 119.914 0.063 0.000 2.581 20 V HA 0.839 4.960 4.120 0.002 0.000 0.303 20 V C 0.620 176.583 176.094 -0.217 0.000 1.041 20 V CA -0.442 61.832 62.300 -0.043 0.000 0.907 20 V CB 1.949 33.764 31.823 -0.013 0.000 0.994 20 V HN 0.918 nan 8.190 nan 0.000 0.442 21 G N 1.963 110.730 108.800 -0.055 0.000 2.574 21 G HA2 0.598 4.559 3.960 0.002 0.000 0.306 21 G HA3 0.598 4.559 3.960 0.002 0.000 0.306 21 G C -0.334 174.573 174.900 0.011 0.000 1.334 21 G CA -0.281 44.785 45.100 -0.056 0.000 0.954 21 G HN 0.888 nan 8.290 nan 0.000 0.500 22 S N 1.312 116.983 115.700 -0.049 0.000 2.593 22 S HA 0.767 5.238 4.470 0.002 0.000 0.297 22 S C -1.151 173.448 174.600 -0.001 0.000 1.112 22 S CA -0.889 57.230 58.200 -0.135 0.000 1.043 22 S CB 1.962 65.068 63.200 -0.157 0.000 1.054 22 S HN 0.815 nan 8.310 nan 0.000 0.516 23 Y N 1.285 121.478 120.300 -0.179 0.000 2.361 23 Y HA 0.395 4.946 4.550 0.002 0.000 0.328 23 Y C -0.640 175.329 175.900 0.115 0.000 1.044 23 Y CA -0.308 57.788 58.100 -0.008 0.000 1.085 23 Y CB 0.673 39.115 38.460 -0.030 0.000 1.194 23 Y HN 1.059 nan 8.280 nan 0.000 0.438 24 H N 1.837 120.558 119.070 -0.581 0.000 2.819 24 H HA -0.145 4.412 4.556 0.002 0.000 0.315 24 H C -0.128 175.011 175.328 -0.316 0.000 1.242 24 H CA 0.733 56.491 56.048 -0.484 0.000 1.157 24 H CB -1.650 27.804 29.762 -0.514 0.000 1.451 24 H HN 0.708 nan 8.280 nan 0.000 0.430 25 T N 0.321 114.730 114.554 -0.241 0.000 2.926 25 T HA 0.286 4.637 4.350 0.002 0.000 0.307 25 T C 1.398 175.606 174.700 -0.819 0.000 1.059 25 T CA -0.095 61.798 62.100 -0.344 0.000 1.122 25 T CB 0.617 69.482 68.868 -0.005 0.000 0.972 25 T HN 0.393 nan 8.240 nan 0.000 0.545 26 R N 1.399 120.842 120.500 -1.762 0.000 2.690 26 R HA 0.211 4.552 4.340 0.002 0.000 0.419 26 R C 0.273 175.898 176.300 -1.125 0.000 1.090 26 R CA -0.131 55.070 56.100 -1.499 0.000 1.064 26 R CB 0.175 29.507 30.300 -1.614 0.000 1.391 26 R HN 0.504 nan 8.270 nan 0.000 0.586 27 F N 0.343 119.980 119.950 -0.522 0.000 2.615 27 F HA 0.178 4.706 4.527 0.002 0.000 0.297 27 F C 1.659 177.445 175.800 -0.023 0.000 1.124 27 F CA 0.218 58.167 58.000 -0.086 0.000 1.451 27 F CB 0.347 39.402 39.000 0.093 0.000 1.103 27 F HN 0.060 nan 8.300 nan 0.000 0.569 28 G N -0.942 107.820 108.800 -0.064 0.000 2.644 28 G HA2 0.404 4.365 3.960 0.002 0.000 0.307 28 G HA3 0.404 4.365 3.960 0.002 0.000 0.307 28 G C -2.049 172.458 174.900 -0.654 0.000 1.250 28 G CA -1.324 43.627 45.100 -0.247 0.000 0.996 28 G HN -0.242 nan 8.290 nan 0.000 0.489 29 P HA -0.091 nan 4.420 nan 0.000 0.215 29 P C 0.531 177.542 177.300 -0.482 0.000 1.157 29 P CA 1.141 63.532 63.100 -1.181 0.000 0.874 29 P CB 0.241 31.318 31.700 -1.038 0.000 0.790 30 Q N -1.090 118.476 119.800 -0.391 0.000 2.257 30 Q HA 0.420 4.761 4.340 0.002 0.000 0.262 30 Q C 0.010 175.807 176.000 -0.339 0.000 0.997 30 Q CA -0.927 54.668 55.803 -0.347 0.000 0.873 30 Q CB 1.457 29.962 28.738 -0.387 0.000 1.312 30 Q HN 0.024 nan 8.270 nan 0.000 0.450 31 I N 1.815 122.177 120.570 -0.346 0.000 2.836 31 I HA 0.098 4.269 4.170 0.002 0.000 0.285 31 I C 0.199 176.117 176.117 -0.333 0.000 1.174 31 I CA 0.537 61.602 61.300 -0.391 0.000 1.405 31 I CB 0.388 38.094 38.000 -0.490 0.000 1.385 31 I HN 0.453 nan 8.210 nan 0.000 0.594 32 R N 4.485 124.801 120.500 -0.306 0.000 2.774 32 R HA 0.523 4.864 4.340 0.002 0.000 0.272 32 R C -1.403 174.806 176.300 -0.151 0.000 1.000 32 R CA -1.048 54.933 56.100 -0.198 0.000 0.906 32 R CB 1.802 32.023 30.300 -0.131 0.000 1.227 32 R HN 0.541 nan 8.270 nan 0.000 0.468 33 N N 1.434 120.090 118.700 -0.074 0.000 2.500 33 N HA 0.305 5.046 4.740 0.002 0.000 0.291 33 N C -1.645 173.875 175.510 0.018 0.000 1.092 33 N CA -0.527 52.518 53.050 -0.007 0.000 0.890 33 N CB 2.215 40.730 38.487 0.048 0.000 1.466 33 N HN 0.491 nan 8.380 nan 0.000 0.507 34 D N 0.155 120.572 120.400 0.029 0.000 2.714 34 D HA 0.612 5.253 4.640 0.002 0.000 0.278 34 D C -0.146 176.120 176.300 -0.058 0.000 1.102 34 D CA -0.048 53.978 54.000 0.043 0.000 1.108 34 D CB 1.638 42.538 40.800 0.166 0.000 1.444 34 D HN 0.476 nan 8.370 nan 0.000 0.568 35 T N -2.047 112.473 114.554 -0.056 0.000 2.956 35 T HA 0.732 5.083 4.350 0.002 0.000 0.312 35 T C -1.320 173.365 174.700 -0.025 0.000 1.151 35 T CA -0.814 61.189 62.100 -0.162 0.000 1.024 35 T CB 1.346 70.196 68.868 -0.030 0.000 1.140 35 T HN 0.483 nan 8.240 nan 0.000 0.473 36 Y N -0.017 120.357 120.300 0.124 0.000 2.741 36 Y HA 0.700 5.251 4.550 0.002 0.000 0.339 36 Y C -2.138 173.843 175.900 0.134 0.000 1.226 36 Y CA -2.143 56.029 58.100 0.120 0.000 1.072 36 Y CB 0.141 38.675 38.460 0.123 0.000 1.331 36 Y HN 0.621 nan 8.280 nan 0.000 0.453 37 L N 2.120 123.588 121.223 0.409 0.000 2.357 37 L HA 0.584 4.925 4.340 0.002 0.000 0.273 37 L C -0.014 177.059 176.870 0.337 0.000 1.080 37 L CA -0.307 54.717 54.840 0.306 0.000 0.803 37 L CB 1.242 43.426 42.059 0.209 0.000 1.174 37 L HN 0.943 nan 8.230 nan 0.000 0.443 38 E N 1.555 121.942 120.200 0.312 0.000 2.314 38 E HA 0.289 4.640 4.350 0.002 0.000 0.272 38 E C -2.011 174.760 176.600 0.286 0.000 0.884 38 E CA -0.639 55.942 56.400 0.302 0.000 0.753 38 E CB 2.449 32.350 29.700 0.336 0.000 1.213 38 E HN 0.419 nan 8.360 nan 0.000 0.432 39 Y N 2.807 123.193 120.300 0.143 0.000 2.328 39 Y HA 0.395 4.946 4.550 0.002 0.000 0.333 39 Y C -0.910 175.040 175.900 0.084 0.000 0.958 39 Y CA -0.493 57.664 58.100 0.096 0.000 1.167 39 Y CB 1.225 39.718 38.460 0.055 0.000 1.151 39 Y HN 0.494 nan 8.280 nan 0.000 0.470 40 E N 3.788 123.670 120.200 -0.530 0.000 2.212 40 E HA 0.843 5.194 4.350 0.002 0.000 0.270 40 E C -1.481 174.677 176.600 -0.737 0.000 0.956 40 E CA -1.176 54.931 56.400 -0.487 0.000 0.825 40 E CB 1.670 31.257 29.700 -0.189 0.000 1.167 40 E HN 0.748 nan 8.360 nan 0.000 0.400 41 A N 2.840 125.302 122.820 -0.597 0.000 2.465 41 A HA 0.510 4.831 4.320 0.002 0.000 0.292 41 A C -1.890 175.474 177.584 -0.367 0.000 1.041 41 A CA -0.577 51.115 52.037 -0.575 0.000 0.718 41 A CB 0.650 19.277 19.000 -0.621 0.000 1.266 41 A HN 0.483 nan 8.150 nan 0.000 0.403 42 F N 2.042 121.726 119.950 -0.443 0.000 2.561 42 F HA 0.872 5.400 4.527 0.002 0.000 0.321 42 F C -0.083 175.525 175.800 -0.320 0.000 1.065 42 F CA -0.233 57.623 58.000 -0.240 0.000 0.934 42 F CB 2.161 41.115 39.000 -0.077 0.000 1.215 42 F HN 1.154 nan 8.300 nan 0.000 0.471 43 A N 4.124 126.315 122.820 -1.048 0.000 2.566 43 A HA 0.672 4.992 4.320 0.002 0.000 0.297 43 A C -1.926 175.189 177.584 -0.783 0.000 1.059 43 A CA -0.782 50.830 52.037 -0.708 0.000 0.691 43 A CB 1.680 20.569 19.000 -0.185 0.000 1.282 43 A HN 0.628 nan 8.150 nan 0.000 0.401 44 K N 1.103 121.295 120.400 -0.346 0.000 2.716 44 K HA 0.444 4.765 4.320 0.002 0.000 0.249 44 K C -1.415 175.211 176.600 0.044 0.000 1.004 44 K CA -0.055 56.109 56.287 -0.205 0.000 0.968 44 K CB 0.927 33.321 32.500 -0.177 0.000 1.214 44 K HN 0.648 nan 8.250 nan 0.000 0.476 45 K N 4.499 124.933 120.400 0.056 0.000 2.616 45 K HA 0.151 4.472 4.320 0.002 0.000 0.241 45 K C 0.160 176.714 176.600 -0.076 0.000 0.961 45 K CA -0.273 56.003 56.287 -0.019 0.000 0.942 45 K CB 0.625 33.068 32.500 -0.095 0.000 1.153 45 K HN 0.745 nan 8.250 nan 0.000 0.452 46 D N 4.390 124.803 120.400 0.021 0.000 5.213 46 D HA -0.302 4.339 4.640 0.002 0.000 0.338 46 D C 0.677 177.105 176.300 0.214 0.000 1.790 46 D CA 2.592 56.664 54.000 0.121 0.000 0.998 46 D CB -0.812 40.091 40.800 0.172 0.000 0.425 46 D HN 0.834 nan 8.370 nan 0.000 1.090 47 W N 0.509 121.933 121.300 0.208 0.000 3.220 47 W HA 0.540 5.201 4.660 0.002 0.000 0.328 47 W C 0.251 177.039 176.519 0.449 0.000 1.205 47 W CA -0.662 56.841 57.345 0.263 0.000 1.773 47 W CB -0.564 29.034 29.460 0.230 0.000 1.086 47 W HN 0.080 nan 8.180 nan 0.000 0.622 48 F N 3.855 123.623 119.950 -0.305 0.000 2.588 48 F HA 0.440 4.968 4.527 0.002 0.000 0.314 48 F C -1.501 174.198 175.800 -0.169 0.000 1.134 48 F CA -1.124 56.716 58.000 -0.266 0.000 0.961 48 F CB 1.306 39.861 39.000 -0.742 0.000 1.239 48 F HN -0.147 nan 8.300 nan 0.000 0.448 49 D N 4.678 124.667 120.400 -0.684 0.000 2.419 49 D HA 0.561 5.202 4.640 0.002 0.000 0.234 49 D C -1.719 174.011 176.300 -0.949 0.000 1.014 49 D CA -0.436 53.111 54.000 -0.756 0.000 0.919 49 D CB 2.438 43.006 40.800 -0.386 0.000 1.366 49 D HN 0.602 nan 8.370 nan 0.000 0.490 50 F N 0.739 120.112 119.950 -0.962 0.000 2.650 50 F HA 0.536 5.064 4.527 0.002 0.000 0.310 50 F C -2.532 173.074 175.800 -0.324 0.000 1.112 50 F CA -0.894 56.715 58.000 -0.652 0.000 0.986 50 F CB 1.649 40.233 39.000 -0.694 0.000 1.285 50 F HN 0.412 nan 8.300 nan 0.000 0.440 51 Y N 3.813 123.320 120.300 -1.323 0.000 2.504 51 Y HA 0.811 5.362 4.550 0.002 0.000 0.344 51 Y C -0.844 174.298 175.900 -1.263 0.000 1.023 51 Y CA -0.547 56.983 58.100 -0.949 0.000 1.020 51 Y CB 2.318 40.536 38.460 -0.404 0.000 1.282 51 Y HN 0.965 nan 8.280 nan 0.000 0.454 52 G N 3.303 111.014 108.800 -1.815 0.000 2.547 52 G HA2 0.501 4.462 3.960 0.002 0.000 0.291 52 G HA3 0.501 4.462 3.960 0.002 0.000 0.291 52 G C -2.479 172.018 174.900 -0.671 0.000 1.471 52 G CA -0.506 43.984 45.100 -1.017 0.000 0.798 52 G HN 1.049 nan 8.290 nan 0.000 0.504 53 Y N -1.912 118.115 120.300 -0.454 0.000 2.609 53 Y HA 0.856 5.407 4.550 0.002 0.000 0.336 53 Y C -0.509 175.360 175.900 -0.053 0.000 1.129 53 Y CA -1.319 56.635 58.100 -0.244 0.000 1.040 53 Y CB 1.528 39.871 38.460 -0.195 0.000 1.310 53 Y HN 1.277 nan 8.280 nan 0.000 0.460 54 A N 2.046 124.941 122.820 0.124 0.000 2.374 54 A HA 0.650 4.970 4.320 0.002 0.000 0.305 54 A C -1.783 175.904 177.584 0.172 0.000 1.053 54 A CA -0.677 51.408 52.037 0.079 0.000 0.726 54 A CB 1.103 20.178 19.000 0.126 0.000 1.229 54 A HN 0.719 nan 8.150 nan 0.000 0.431 55 D N 0.920 121.386 120.400 0.110 0.000 2.248 55 D HA 0.717 5.358 4.640 0.002 0.000 0.246 55 D C -0.352 175.920 176.300 -0.045 0.000 1.027 55 D CA 0.226 54.198 54.000 -0.048 0.000 0.853 55 D CB 2.157 42.694 40.800 -0.438 0.000 1.243 55 D HN 0.806 nan 8.370 nan 0.000 0.462 56 A N 2.296 125.109 122.820 -0.013 0.000 2.520 56 A HA 0.665 4.986 4.320 0.002 0.000 0.298 56 A C -2.843 174.817 177.584 0.127 0.000 1.051 56 A CA -1.409 50.657 52.037 0.050 0.000 0.690 56 A CB 1.749 20.795 19.000 0.076 0.000 1.281 56 A HN 0.225 nan 8.150 nan 0.000 0.402 57 P HA 0.314 nan 4.420 nan 0.000 0.272 57 P C 0.188 177.577 177.300 0.147 0.000 1.230 57 P CA -0.205 62.997 63.100 0.169 0.000 0.788 57 P CB 0.563 32.329 31.700 0.111 0.000 0.949 76 L N -1.296 119.957 121.223 0.051 0.000 2.303 76 L HA 0.935 5.276 4.340 0.002 0.000 0.256 76 L C -1.883 175.051 176.870 0.106 0.000 1.034 76 L CA -1.054 53.829 54.840 0.071 0.000 0.832 76 L CB 2.741 44.846 42.059 0.076 0.000 1.403 76 L HN -0.126 nan 8.230 nan 0.000 0.419 77 F N 2.968 122.865 119.950 -0.087 0.000 2.581 77 F HA 0.722 5.250 4.527 0.002 0.000 0.311 77 F C -0.965 174.738 175.800 -0.162 0.000 1.113 77 F CA -0.611 57.305 58.000 -0.140 0.000 0.935 77 F CB 2.095 40.981 39.000 -0.190 0.000 1.232 77 F HN 0.765 nan 8.300 nan 0.000 0.445 78 M N 4.070 123.184 119.600 -0.810 0.000 2.484 78 M HA 0.604 5.085 4.480 0.002 0.000 0.289 78 M C -2.101 173.613 176.300 -0.977 0.000 1.206 78 M CA -0.561 54.321 55.300 -0.697 0.000 0.892 78 M CB 2.454 34.885 32.600 -0.283 0.000 1.712 78 M HN 0.662 nan 8.290 nan 0.000 0.462 79 E N 3.797 123.442 120.200 -0.926 0.000 2.241 79 E HA 0.674 5.025 4.350 0.002 0.000 0.263 79 E C -1.777 174.573 176.600 -0.417 0.000 0.882 79 E CA -0.829 55.168 56.400 -0.671 0.000 0.769 79 E CB 1.918 31.246 29.700 -0.621 0.000 1.185 79 E HN 0.837 nan 8.360 nan 0.000 0.415 80 I N 0.569 121.021 120.570 -0.198 0.000 2.569 80 I HA 0.569 4.739 4.170 0.002 0.000 0.296 80 I C -0.678 175.385 176.117 -0.090 0.000 1.028 80 I CA -0.770 60.462 61.300 -0.113 0.000 1.082 80 I CB 2.111 40.258 38.000 0.245 0.000 1.264 80 I HN 0.411 nan 8.210 nan 0.000 0.429 81 E N 6.195 126.218 120.200 -0.295 0.000 2.795 81 E HA 0.364 4.715 4.350 0.002 0.000 0.226 81 E C -2.624 173.868 176.600 -0.179 0.000 1.088 81 E CA -1.680 54.618 56.400 -0.170 0.000 0.812 81 E CB 1.530 31.133 29.700 -0.161 0.000 1.328 81 E HN 0.489 nan 8.360 nan 0.000 0.410 82 P HA 0.346 nan 4.420 nan 0.000 0.300 82 P C -0.775 176.351 177.300 -0.289 0.000 1.326 82 P CA -0.703 62.412 63.100 0.025 0.000 0.844 82 P CB 1.578 33.471 31.700 0.322 0.000 0.992 83 R N 2.604 122.812 120.500 -0.486 0.000 2.686 83 R HA 0.616 4.957 4.340 0.002 0.000 0.286 83 R C -0.782 175.327 176.300 -0.319 0.000 0.969 83 R CA -0.671 55.226 56.100 -0.339 0.000 0.898 83 R CB 1.768 31.943 30.300 -0.208 0.000 1.183 83 R HN 0.400 nan 8.270 nan 0.000 0.456 84 F N 0.098 120.397 119.950 0.581 0.000 2.467 84 F HA 0.255 4.783 4.527 0.002 0.000 0.336 84 F C 0.809 176.948 175.800 0.566 0.000 1.123 84 F CA -0.871 57.528 58.000 0.664 0.000 0.964 84 F CB 2.150 41.581 39.000 0.719 0.000 1.136 84 F HN 0.317 nan 8.300 nan 0.000 0.447 85 S N 3.757 119.773 115.700 0.526 0.000 2.506 85 S HA 0.159 4.630 4.470 0.002 0.000 0.291 85 S C 1.325 176.050 174.600 0.209 0.000 1.230 85 S CA -0.347 57.891 58.200 0.063 0.000 1.107 85 S CB -0.196 63.015 63.200 0.018 0.000 0.942 85 S HN 0.612 nan 8.310 nan 0.000 0.502 86 I N 3.984 124.661 120.570 0.177 0.000 2.830 86 I HA -0.098 4.073 4.170 0.002 0.000 0.263 86 I C 1.494 177.695 176.117 0.141 0.000 1.230 86 I CA 0.610 62.030 61.300 0.200 0.000 1.480 86 I CB -0.228 37.908 38.000 0.228 0.000 1.095 86 I HN 0.529 nan 8.210 nan 0.000 0.455 87 D N 1.244 121.710 120.400 0.110 0.000 2.092 87 D HA -0.123 4.518 4.640 0.002 0.000 0.203 87 D C 2.079 178.440 176.300 0.102 0.000 0.978 87 D CA 1.035 55.098 54.000 0.106 0.000 0.861 87 D CB -0.103 40.750 40.800 0.089 0.000 1.005 87 D HN -0.078 nan 8.370 nan 0.000 0.450 88 K N 0.334 120.805 120.400 0.118 0.000 2.089 88 K HA -0.104 4.217 4.320 0.002 0.000 0.210 88 K C 2.071 178.740 176.600 0.116 0.000 1.048 88 K CA 0.867 57.241 56.287 0.145 0.000 0.926 88 K CB -0.542 32.104 32.500 0.243 0.000 0.714 88 K HN 0.185 nan 8.250 nan 0.000 0.448 89 L N -0.459 120.842 121.223 0.130 0.000 2.095 89 L HA -0.089 4.252 4.340 0.002 0.000 0.204 89 L C 1.674 178.560 176.870 0.027 0.000 1.080 89 L CA 1.233 56.106 54.840 0.054 0.000 0.759 89 L CB -0.409 41.702 42.059 0.087 0.000 0.914 89 L HN 0.106 nan 8.230 nan 0.000 0.439 90 T N -0.661 113.923 114.554 0.050 0.000 3.148 90 T HA -0.017 4.334 4.350 0.002 0.000 0.253 90 T C 0.916 175.632 174.700 0.027 0.000 1.134 90 T CA 0.018 62.135 62.100 0.029 0.000 1.051 90 T CB -0.352 68.537 68.868 0.035 0.000 0.959 90 T HN 0.295 nan 8.240 nan 0.000 0.525 91 N N 2.306 121.029 118.700 0.038 0.000 2.708 91 N HA -0.157 4.584 4.740 0.002 0.000 0.251 91 N C -1.199 174.334 175.510 0.039 0.000 1.017 91 N CA 0.866 53.938 53.050 0.037 0.000 0.742 91 N CB -0.890 37.609 38.487 0.019 0.000 0.943 91 N HN 0.350 nan 8.380 nan 0.000 0.539 92 T N 0.415 114.999 114.554 0.051 0.000 2.881 92 T HA 0.103 4.454 4.350 0.002 0.000 0.290 92 T C -0.571 174.176 174.700 0.079 0.000 1.000 92 T CA -0.745 61.385 62.100 0.051 0.000 0.978 92 T CB 1.960 70.848 68.868 0.034 0.000 0.997 92 T HN 0.073 nan 8.240 nan 0.000 0.443 93 D N 3.519 123.969 120.400 0.084 0.000 2.416 93 D HA 0.084 4.725 4.640 0.002 0.000 0.240 93 D C 0.834 177.223 176.300 0.150 0.000 1.250 93 D CA -0.146 53.924 54.000 0.116 0.000 0.967 93 D CB 0.409 41.272 40.800 0.104 0.000 1.059 93 D HN 0.492 nan 8.370 nan 0.000 0.512 94 L N 2.315 123.661 121.223 0.206 0.000 2.610 94 L HA -0.017 4.324 4.340 0.002 0.000 0.232 94 L C 1.503 178.642 176.870 0.447 0.000 1.149 94 L CA -0.079 54.918 54.840 0.262 0.000 0.872 94 L CB -0.355 41.877 42.059 0.288 0.000 0.992 94 L HN 0.247 nan 8.230 nan 0.000 0.447 95 S N 0.845 116.772 115.700 0.379 0.000 2.573 95 S HA 0.019 4.490 4.470 0.002 0.000 0.297 95 S C -0.556 174.338 174.600 0.490 0.000 1.280 95 S CA 0.060 58.492 58.200 0.387 0.000 1.061 95 S CB 0.057 63.400 63.200 0.238 0.000 0.812 95 S HN 0.209 nan 8.310 nan 0.000 0.500 96 F N 4.648 124.810 119.950 0.354 0.000 2.683 96 F HA 0.518 5.046 4.527 0.002 0.000 0.333 96 F C 0.151 176.183 175.800 0.388 0.000 1.160 96 F CA 0.417 58.610 58.000 0.321 0.000 1.099 96 F CB 0.146 39.334 39.000 0.315 0.000 1.344 96 F HN 1.049 nan 8.300 nan 0.000 0.534 97 G N 6.240 114.940 108.800 -0.168 0.000 2.574 97 G HA2 -0.293 3.668 3.960 0.002 0.000 0.286 97 G HA3 -0.293 3.668 3.960 0.002 0.000 0.286 97 G C -1.985 172.800 174.900 -0.191 0.000 1.212 97 G CA 0.073 44.976 45.100 -0.329 0.000 0.979 97 G HN 0.600 nan 8.290 nan 0.000 0.557 98 P HA 0.239 nan 4.420 nan 0.000 0.241 98 P C 0.416 177.450 177.300 -0.443 0.000 1.191 98 P CA 0.413 63.277 63.100 -0.395 0.000 0.771 98 P CB 0.016 31.403 31.700 -0.522 0.000 0.929 99 F N 0.557 120.418 119.950 -0.148 0.000 2.541 99 F HA 0.173 4.701 4.527 0.002 0.000 0.347 99 F C 1.612 177.344 175.800 -0.114 0.000 1.242 99 F CA -0.090 57.798 58.000 -0.187 0.000 1.123 99 F CB 0.103 39.028 39.000 -0.126 0.000 1.354 99 F HN -0.216 nan 8.300 nan 0.000 0.621 100 K N 1.286 121.675 120.400 -0.018 0.000 2.097 100 K HA -0.074 4.247 4.320 0.002 0.000 0.206 100 K C 0.652 177.278 176.600 0.043 0.000 1.049 100 K CA 1.208 57.514 56.287 0.031 0.000 0.933 100 K CB 0.222 32.735 32.500 0.022 0.000 0.717 100 K HN 0.600 nan 8.250 nan 0.000 0.442 101 E N -1.927 118.231 120.200 -0.071 0.000 2.460 101 E HA 0.339 4.690 4.350 0.002 0.000 0.277 101 E C -1.791 174.598 176.600 -0.352 0.000 1.010 101 E CA -0.815 55.545 56.400 -0.066 0.000 0.838 101 E CB 1.438 31.121 29.700 -0.028 0.000 1.448 101 E HN -0.033 nan 8.360 nan 0.000 0.462 102 W N 0.184 121.521 121.300 0.061 0.000 3.129 102 W HA 0.502 5.162 4.660 0.002 0.000 0.333 102 W C -1.384 175.179 176.519 0.073 0.000 1.141 102 W CA -0.360 57.089 57.345 0.174 0.000 1.224 102 W CB 1.161 30.705 29.460 0.140 0.000 1.393 102 W HN 0.355 nan 8.180 nan 0.000 0.499 103 Y N 1.307 121.862 120.300 0.425 0.000 2.605 103 Y HA 0.465 5.016 4.550 0.002 0.000 0.343 103 Y C -0.653 175.531 175.900 0.474 0.000 1.036 103 Y CA -2.085 56.250 58.100 0.392 0.000 1.065 103 Y CB 1.543 40.156 38.460 0.254 0.000 1.288 103 Y HN 0.365 nan 8.280 nan 0.000 0.481 104 F N 2.383 122.656 119.950 0.538 0.000 2.368 104 F HA 0.737 5.265 4.527 0.002 0.000 0.362 104 F C -0.227 175.870 175.800 0.494 0.000 1.137 104 F CA -0.772 57.518 58.000 0.484 0.000 1.161 104 F CB -0.099 39.233 39.000 0.552 0.000 1.265 104 F HN 0.565 nan 8.300 nan 0.000 0.530 105 A N 5.336 128.352 122.820 0.327 0.000 2.306 105 A HA 0.600 4.921 4.320 0.002 0.000 0.314 105 A C -1.198 176.544 177.584 0.262 0.000 1.164 105 A CA -0.687 51.461 52.037 0.185 0.000 0.822 105 A CB 0.823 19.898 19.000 0.124 0.000 1.130 105 A HN 0.873 nan 8.150 nan 0.000 0.496 106 N N 0.993 119.868 118.700 0.291 0.000 2.235 106 N HA 0.503 5.243 4.740 0.002 0.000 0.293 106 N C -1.467 174.208 175.510 0.275 0.000 1.083 106 N CA -0.635 52.636 53.050 0.369 0.000 0.801 106 N CB 1.685 40.369 38.487 0.328 0.000 1.559 106 N HN 0.561 nan 8.380 nan 0.000 0.472 107 N N 1.483 120.307 118.700 0.206 0.000 2.577 107 N HA 0.196 4.937 4.740 0.002 0.000 0.275 107 N C -2.082 173.611 175.510 0.304 0.000 1.091 107 N CA -0.463 52.626 53.050 0.064 0.000 0.843 107 N CB 0.412 38.697 38.487 -0.337 0.000 1.295 107 N HN 0.502 nan 8.380 nan 0.000 0.530 108 Y N 4.806 125.161 120.300 0.091 0.000 2.328 108 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 108 Y C -0.819 175.056 175.900 -0.042 0.000 0.966 108 Y CA -0.994 57.133 58.100 0.044 0.000 1.136 108 Y CB 0.693 39.073 38.460 -0.133 0.000 1.170 108 Y HN 0.377 nan 8.280 nan 0.000 0.470 109 I N 7.609 127.820 120.570 -0.599 0.000 2.404 109 I HA 0.319 4.490 4.170 0.002 0.000 0.293 109 I C -1.466 174.140 176.117 -0.852 0.000 0.992 109 I CA -1.079 59.840 61.300 -0.634 0.000 1.149 109 I CB 1.617 39.480 38.000 -0.229 0.000 1.315 109 I HN 0.625 nan 8.210 nan 0.000 0.446 110 Y N 5.210 124.905 120.300 -1.007 0.000 2.386 110 Y HA 0.487 5.038 4.550 0.002 0.000 0.334 110 Y C -1.557 173.980 175.900 -0.606 0.000 1.002 110 Y CA -0.743 56.926 58.100 -0.717 0.000 1.068 110 Y CB 1.644 39.751 38.460 -0.589 0.000 1.203 110 Y HN 0.527 nan 8.280 nan 0.000 0.443 111 D N 6.621 126.515 120.400 -0.845 0.000 2.473 111 D HA 0.177 4.818 4.640 0.002 0.000 0.253 111 D C -0.172 175.775 176.300 -0.587 0.000 1.233 111 D CA -0.331 53.427 54.000 -0.404 0.000 0.908 111 D CB 1.521 42.430 40.800 0.181 0.000 1.170 111 D HN 0.867 nan 8.370 nan 0.000 0.558 112 M N 2.640 121.914 119.600 -0.543 0.000 2.615 112 M HA 0.291 4.771 4.480 0.002 0.000 0.262 112 M C 1.148 177.400 176.300 -0.081 0.000 1.198 112 M CA 0.247 55.357 55.300 -0.317 0.000 1.165 112 M CB 0.229 32.748 32.600 -0.135 0.000 1.310 112 M HN 0.375 nan 8.290 nan 0.000 0.494 113 G N 1.865 110.650 108.800 -0.025 0.000 2.277 113 G HA2 -0.139 3.822 3.960 0.002 0.000 0.379 113 G HA3 -0.139 3.822 3.960 0.002 0.000 0.379 113 G C -0.225 174.685 174.900 0.018 0.000 1.354 113 G CA -0.318 44.791 45.100 0.015 0.000 1.158 113 G HN 0.698 nan 8.290 nan 0.000 0.629 114 R N -0.125 120.384 120.500 0.014 0.000 2.351 114 R HA 0.184 4.525 4.340 0.002 0.000 0.321 114 R C -0.585 175.709 176.300 -0.010 0.000 1.182 114 R CA 0.084 56.186 56.100 0.004 0.000 1.011 114 R CB -0.398 29.902 30.300 -0.000 0.000 1.048 114 R HN 0.475 nan 8.270 nan 0.000 0.490 115 N N 2.920 121.622 118.700 0.003 0.000 2.707 115 N HA 0.043 4.784 4.740 0.002 0.000 0.249 115 N C -0.242 175.244 175.510 -0.040 0.000 1.299 115 N CA -0.494 52.529 53.050 -0.046 0.000 0.769 115 N CB 0.477 38.958 38.487 -0.010 0.000 1.236 115 N HN 0.496 nan 8.380 nan 0.000 0.524 116 K N 0.817 121.175 120.400 -0.071 0.000 5.240 116 K HA -0.264 4.057 4.320 0.002 0.000 0.296 116 K C -0.149 176.438 176.600 -0.022 0.000 0.663 116 K CA 2.552 58.797 56.287 -0.070 0.000 1.051 116 K CB -0.899 31.525 32.500 -0.127 0.000 0.767 116 K HN 0.828 nan 8.250 nan 0.000 0.850 117 D N 0.474 120.880 120.400 0.010 0.000 3.058 117 D HA 0.404 5.045 4.640 0.002 0.000 0.272 117 D C 0.845 177.208 176.300 0.104 0.000 1.350 117 D CA 0.519 54.546 54.000 0.045 0.000 0.863 117 D CB 0.075 40.894 40.800 0.030 0.000 1.064 117 D HN 0.644 nan 8.370 nan 0.000 0.488 118 G N 0.219 109.092 108.800 0.122 0.000 2.302 118 G HA2 0.038 3.999 3.960 0.002 0.000 0.276 118 G HA3 0.038 3.999 3.960 0.002 0.000 0.276 118 G C -1.278 173.707 174.900 0.141 0.000 1.316 118 G CA -1.124 44.045 45.100 0.116 0.000 0.988 118 G HN 0.256 nan 8.290 nan 0.000 0.479 119 R N -0.543 119.948 120.500 -0.015 0.000 2.912 119 R HA 0.746 5.087 4.340 0.002 0.000 0.262 119 R C -0.649 175.403 176.300 -0.414 0.000 1.057 119 R CA -0.915 55.091 56.100 -0.157 0.000 0.981 119 R CB 1.997 32.178 30.300 -0.198 0.000 1.201 119 R HN 0.685 nan 8.270 nan 0.000 0.484 120 Q N 0.752 120.261 119.800 -0.486 0.000 2.356 120 Q HA 0.384 4.725 4.340 0.002 0.000 0.270 120 Q C -1.575 174.253 176.000 -0.288 0.000 1.058 120 Q CA -0.393 55.115 55.803 -0.492 0.000 0.802 120 Q CB 2.303 30.691 28.738 -0.585 0.000 1.303 120 Q HN 0.512 nan 8.270 nan 0.000 0.444 121 S N 2.658 118.296 115.700 -0.104 0.000 2.652 121 S HA 0.435 4.906 4.470 0.002 0.000 0.252 121 S C -1.441 173.284 174.600 0.208 0.000 1.219 121 S CA -0.270 57.985 58.200 0.092 0.000 1.151 121 S CB 0.971 64.316 63.200 0.240 0.000 1.080 121 S HN 0.597 nan 8.310 nan 0.000 0.481 122 T N 4.526 119.110 114.554 0.051 0.000 2.797 122 T HA 0.477 4.828 4.350 0.002 0.000 0.279 122 T C -1.500 173.370 174.700 0.284 0.000 0.991 122 T CA -0.371 61.767 62.100 0.064 0.000 0.979 122 T CB 0.777 69.606 68.868 -0.065 0.000 0.943 122 T HN 0.632 nan 8.240 nan 0.000 0.444 123 W N 4.664 125.983 121.300 0.032 0.000 2.463 123 W HA 0.508 5.169 4.660 0.002 0.000 0.316 123 W C -2.099 174.377 176.519 -0.072 0.000 1.004 123 W CA -2.270 55.180 57.345 0.174 0.000 1.309 123 W CB 0.187 29.872 29.460 0.375 0.000 1.288 123 W HN 0.632 nan 8.180 nan 0.000 0.423 124 Y N 7.081 127.601 120.300 0.366 0.000 2.326 124 Y HA 0.444 4.995 4.550 0.002 0.000 0.337 124 Y C 0.909 176.908 175.900 0.165 0.000 1.023 124 Y CA -0.464 57.677 58.100 0.068 0.000 1.143 124 Y CB 1.185 39.457 38.460 -0.313 0.000 1.183 124 Y HN 0.303 nan 8.280 nan 0.000 0.485 125 M N 2.176 121.987 119.600 0.353 0.000 2.446 125 M HA 0.977 5.458 4.480 0.002 0.000 0.294 125 M C -0.588 176.060 176.300 0.580 0.000 1.158 125 M CA -0.501 55.041 55.300 0.404 0.000 0.899 125 M CB 2.595 35.214 32.600 0.032 0.000 1.687 125 M HN 0.714 nan 8.290 nan 0.000 0.455 126 G N 1.651 110.800 108.800 0.582 0.000 2.392 126 G HA2 0.318 4.279 3.960 0.002 0.000 0.260 126 G HA3 0.318 4.279 3.960 0.002 0.000 0.260 126 G C -2.405 172.733 174.900 0.398 0.000 1.226 126 G CA -0.876 44.489 45.100 0.442 0.000 0.913 126 G HN 0.739 nan 8.290 nan 0.000 0.483 127 L N 1.722 123.101 121.223 0.259 0.000 2.272 127 L HA 0.744 5.085 4.340 0.002 0.000 0.289 127 L C 0.341 177.350 176.870 0.231 0.000 1.032 127 L CA 0.131 55.154 54.840 0.306 0.000 0.810 127 L CB 0.436 42.668 42.059 0.288 0.000 1.205 127 L HN 1.012 nan 8.230 nan 0.000 0.422 128 G N 2.451 111.436 108.800 0.310 0.000 2.569 128 G HA2 0.636 4.597 3.960 0.002 0.000 0.300 128 G HA3 0.636 4.597 3.960 0.002 0.000 0.300 128 G C -1.204 173.881 174.900 0.308 0.000 1.269 128 G CA -0.287 44.931 45.100 0.198 0.000 0.959 128 G HN 0.618 nan 8.290 nan 0.000 0.478 129 T N -0.829 113.797 114.554 0.120 0.000 2.762 129 T HA 0.548 4.899 4.350 0.002 0.000 0.301 129 T C -2.005 172.687 174.700 -0.012 0.000 1.299 129 T CA -0.648 61.454 62.100 0.002 0.000 1.005 129 T CB 2.110 70.679 68.868 -0.498 0.000 1.377 129 T HN 0.331 nan 8.240 nan 0.000 0.504 130 D N 1.425 121.822 120.400 -0.005 0.000 2.362 130 D HA 0.598 5.239 4.640 0.002 0.000 0.247 130 D C -0.774 175.481 176.300 -0.075 0.000 1.050 130 D CA -0.161 53.840 54.000 0.002 0.000 0.839 130 D CB 1.778 42.640 40.800 0.104 0.000 1.283 130 D HN 0.352 nan 8.370 nan 0.000 0.477 131 I N 1.391 121.907 120.570 -0.089 0.000 2.493 131 I HA 0.139 4.310 4.170 0.002 0.000 0.298 131 I C -0.038 176.006 176.117 -0.122 0.000 0.998 131 I CA -0.592 60.596 61.300 -0.186 0.000 1.137 131 I CB 1.614 39.479 38.000 -0.226 0.000 1.310 131 I HN 0.087 nan 8.210 nan 0.000 0.445 132 D N 3.059 123.368 120.400 -0.151 0.000 2.454 132 D HA 0.196 4.837 4.640 0.002 0.000 0.225 132 D C 0.844 177.077 176.300 -0.111 0.000 1.081 132 D CA -0.269 53.675 54.000 -0.093 0.000 0.864 132 D CB 0.944 41.702 40.800 -0.069 0.000 1.040 132 D HN 0.638 nan 8.370 nan 0.000 0.517 133 T N 0.438 114.940 114.554 -0.087 0.000 3.129 133 T HA 0.250 4.601 4.350 0.002 0.000 0.251 133 T C 1.615 176.272 174.700 -0.071 0.000 1.117 133 T CA 0.255 62.301 62.100 -0.089 0.000 1.034 133 T CB -0.051 68.769 68.868 -0.080 0.000 0.968 133 T HN 0.523 nan 8.240 nan 0.000 0.526 134 G N 1.075 109.840 108.800 -0.058 0.000 2.196 134 G HA2 -0.263 3.698 3.960 0.002 0.000 0.268 134 G HA3 -0.263 3.698 3.960 0.002 0.000 0.268 134 G C 0.002 174.875 174.900 -0.044 0.000 0.975 134 G CA 0.652 45.725 45.100 -0.045 0.000 0.648 134 G HN 0.624 nan 8.290 nan 0.000 0.538 135 L N 1.000 122.192 121.223 -0.051 0.000 2.365 135 L HA 0.514 4.855 4.340 0.002 0.000 0.267 135 L C -1.463 175.378 176.870 -0.047 0.000 1.033 135 L CA -2.159 52.647 54.840 -0.056 0.000 0.802 135 L CB 1.360 43.375 42.059 -0.073 0.000 1.267 135 L HN -0.093 nan 8.230 nan 0.000 0.457 136 P HA 0.181 nan 4.420 nan 0.000 0.219 136 P C -1.144 176.118 177.300 -0.063 0.000 1.832 136 P CA -0.012 63.060 63.100 -0.047 0.000 1.014 136 P CB -0.029 31.638 31.700 -0.056 0.000 1.939 137 M N -1.651 117.926 119.600 -0.039 0.000 2.880 137 M HA 0.621 5.102 4.480 0.002 0.000 0.269 137 M C -1.542 174.783 176.300 0.042 0.000 1.248 137 M CA -0.721 54.560 55.300 -0.032 0.000 0.821 137 M CB 1.839 34.404 32.600 -0.058 0.000 1.650 137 M HN -0.326 nan 8.290 nan 0.000 0.479 138 S N 1.872 117.639 115.700 0.112 0.000 2.503 138 S HA 0.867 5.337 4.470 0.002 0.000 0.301 138 S C -1.432 173.253 174.600 0.142 0.000 1.087 138 S CA -0.803 57.478 58.200 0.135 0.000 1.042 138 S CB 1.844 65.165 63.200 0.203 0.000 1.043 138 S HN 0.654 nan 8.310 nan 0.000 0.489 139 L N 2.452 123.732 121.223 0.094 0.000 2.516 139 L HA 0.604 4.945 4.340 0.002 0.000 0.267 139 L C -1.389 175.510 176.870 0.050 0.000 0.957 139 L CA -0.120 54.788 54.840 0.113 0.000 0.860 139 L CB 1.649 43.760 42.059 0.086 0.000 1.265 139 L HN 0.738 nan 8.230 nan 0.000 0.403 140 S N 5.940 121.663 115.700 0.038 0.000 2.542 140 S HA 0.813 5.284 4.470 0.002 0.000 0.293 140 S C -0.560 174.034 174.600 -0.010 0.000 1.089 140 S CA -0.640 57.550 58.200 -0.017 0.000 0.961 140 S CB 2.407 65.556 63.200 -0.085 0.000 1.062 140 S HN 0.640 nan 8.310 nan 0.000 0.483 141 M N 2.797 122.407 119.600 0.016 0.000 2.518 141 M HA 0.536 5.017 4.480 0.002 0.000 0.300 141 M C -1.221 175.103 176.300 0.040 0.000 1.175 141 M CA -0.631 54.695 55.300 0.043 0.000 0.890 141 M CB 2.073 34.847 32.600 0.290 0.000 1.710 141 M HN 0.580 nan 8.290 nan 0.000 0.453 142 N N 1.528 120.202 118.700 -0.044 0.000 2.308 142 N HA 0.607 5.348 4.740 0.002 0.000 0.283 142 N C -1.637 173.815 175.510 -0.096 0.000 1.105 142 N CA -0.591 52.367 53.050 -0.153 0.000 0.840 142 N CB 3.050 41.293 38.487 -0.407 0.000 1.633 142 N HN 0.485 nan 8.380 nan 0.000 0.476 143 V N -0.851 119.021 119.914 -0.071 0.000 2.555 143 V HA 0.733 4.854 4.120 0.002 0.000 0.302 143 V C -1.296 174.813 176.094 0.025 0.000 1.038 143 V CA -0.556 61.864 62.300 0.200 0.000 0.887 143 V CB 0.829 32.861 31.823 0.348 0.000 0.991 143 V HN 0.610 nan 8.190 nan 0.000 0.434 144 Y N 1.794 122.334 120.300 0.401 0.000 2.605 144 Y HA 0.922 5.472 4.550 0.002 0.000 0.343 144 Y C 0.314 176.474 175.900 0.434 0.000 1.036 144 Y CA -0.638 57.698 58.100 0.394 0.000 1.065 144 Y CB 2.226 40.936 38.460 0.416 0.000 1.288 144 Y HN 1.018 nan 8.280 nan 0.000 0.481 145 A N 1.434 124.604 122.820 0.582 0.000 2.380 145 A HA 0.876 5.197 4.320 0.002 0.000 0.315 145 A C -1.167 176.615 177.584 0.330 0.000 1.101 145 A CA -0.859 51.445 52.037 0.445 0.000 0.771 145 A CB 1.681 20.929 19.000 0.413 0.000 1.287 145 A HN 0.772 nan 8.150 nan 0.000 0.436 146 K N 0.204 120.670 120.400 0.110 0.000 2.477 146 K HA 0.632 4.953 4.320 0.002 0.000 0.255 146 K C -2.038 174.322 176.600 -0.400 0.000 0.952 146 K CA -0.589 55.573 56.287 -0.208 0.000 0.826 146 K CB 1.656 33.729 32.500 -0.711 0.000 1.331 146 K HN 0.637 nan 8.250 nan 0.000 0.437 147 Y N 1.673 121.454 120.300 -0.864 0.000 2.352 147 Y HA 0.348 4.899 4.550 0.002 0.000 0.339 147 Y C -1.081 174.337 175.900 -0.804 0.000 0.992 147 Y CA -0.476 56.871 58.100 -1.255 0.000 1.100 147 Y CB 2.149 39.517 38.460 -1.820 0.000 1.192 147 Y HN 0.794 nan 8.280 nan 0.000 0.458 148 Q N 5.837 124.779 119.800 -1.429 0.000 2.290 148 Q HA 0.282 4.623 4.340 0.002 0.000 0.259 148 Q C -0.881 174.517 176.000 -1.003 0.000 0.941 148 Q CA -0.329 54.937 55.803 -0.896 0.000 0.912 148 Q CB 0.664 29.053 28.738 -0.581 0.000 1.244 148 Q HN 0.854 nan 8.270 nan 0.000 0.441 149 W N 1.733 122.810 121.300 -0.372 0.000 3.994 149 W HA 0.256 4.917 4.660 0.002 0.000 0.618 149 W C -0.118 176.296 176.519 -0.174 0.000 3.057 149 W CA -0.038 57.196 57.345 -0.185 0.000 1.142 149 W CB -0.390 29.074 29.460 0.007 0.000 2.489 149 W HN 0.485 nan 8.180 nan 0.000 0.477 150 Q N 1.161 121.054 119.800 0.156 0.000 2.327 150 Q HA 0.105 4.446 4.340 0.002 0.000 0.254 150 Q C -0.114 175.779 176.000 -0.179 0.000 0.952 150 Q CA 0.639 56.424 55.803 -0.030 0.000 0.884 150 Q CB 0.450 29.151 28.738 -0.061 0.000 1.224 150 Q HN 0.231 nan 8.270 nan 0.000 0.422 151 N N 1.804 120.368 118.700 -0.227 0.000 2.639 151 N HA 0.078 4.819 4.740 0.002 0.000 0.265 151 N C -1.229 174.154 175.510 -0.212 0.000 1.689 151 N CA -0.134 52.714 53.050 -0.337 0.000 0.813 151 N CB 0.214 38.605 38.487 -0.160 0.000 1.353 151 N HN 0.732 nan 8.380 nan 0.000 0.510 152 Y N -0.540 119.773 120.300 0.022 0.000 3.491 152 Y HA -0.289 4.262 4.550 0.002 0.000 0.215 152 Y C 1.335 177.248 175.900 0.023 0.000 1.219 152 Y CA 0.730 58.848 58.100 0.030 0.000 1.485 152 Y CB -1.914 36.588 38.460 0.070 0.000 1.450 152 Y HN 0.527 nan 8.280 nan 0.000 0.603 153 G N -1.113 107.732 108.800 0.074 0.000 2.225 153 G HA2 -0.069 3.892 3.960 0.002 0.000 0.267 153 G HA3 -0.069 3.892 3.960 0.002 0.000 0.267 153 G C 0.382 175.309 174.900 0.044 0.000 1.024 153 G CA 0.246 45.376 45.100 0.050 0.000 0.784 153 G HN 1.457 nan 8.290 nan 0.000 0.507 154 A N -0.611 122.230 122.820 0.035 0.000 2.287 154 A HA 0.879 5.200 4.320 0.002 0.000 0.273 154 A C 1.787 179.354 177.584 -0.029 0.000 1.091 154 A CA 0.700 52.740 52.037 0.006 0.000 0.817 154 A CB 0.434 19.432 19.000 -0.003 0.000 1.069 154 A HN 1.705 nan 8.150 nan 0.000 0.492 155 A N 0.710 123.505 122.820 -0.041 0.000 2.076 155 A HA -0.140 4.181 4.320 0.002 0.000 0.220 155 A C 1.448 178.994 177.584 -0.063 0.000 1.160 155 A CA 1.725 53.735 52.037 -0.044 0.000 0.653 155 A CB -0.644 18.331 19.000 -0.042 0.000 0.801 155 A HN 0.956 nan 8.150 nan 0.000 0.455 156 N N 0.290 118.939 118.700 -0.085 0.000 2.322 156 N HA 0.029 4.770 4.740 0.002 0.000 0.216 156 N C -0.356 175.051 175.510 -0.172 0.000 1.144 156 N CA -0.075 52.902 53.050 -0.121 0.000 0.830 156 N CB -0.182 38.229 38.487 -0.126 0.000 1.034 156 N HN 0.534 nan 8.380 nan 0.000 0.484 157 E N 0.852 120.969 120.200 -0.137 0.000 2.390 157 E HA 0.091 4.442 4.350 0.002 0.000 0.261 157 E C -0.462 176.015 176.600 -0.205 0.000 1.076 157 E CA -0.376 55.928 56.400 -0.160 0.000 0.905 157 E CB 0.242 29.894 29.700 -0.080 0.000 0.984 157 E HN 0.278 nan 8.360 nan 0.000 0.427 158 N N 2.825 121.343 118.700 -0.303 0.000 2.584 158 N HA -0.263 4.478 4.740 0.002 0.000 0.291 158 N C -1.435 173.869 175.510 -0.343 0.000 1.203 158 N CA 1.409 54.252 53.050 -0.345 0.000 0.735 158 N CB -0.817 37.649 38.487 -0.035 0.000 0.936 158 N HN 0.549 nan 8.380 nan 0.000 0.549 159 E N -1.253 118.504 120.200 -0.740 0.000 2.369 159 E HA 0.157 4.508 4.350 0.002 0.000 0.279 159 E C -1.648 174.619 176.600 -0.555 0.000 1.179 159 E CA -1.040 55.158 56.400 -0.338 0.000 0.919 159 E CB 0.154 29.761 29.700 -0.155 0.000 1.253 159 E HN 0.167 nan 8.360 nan 0.000 0.421 160 W N 1.607 122.833 121.300 -0.124 0.000 2.388 160 W HA 0.438 5.099 4.660 0.001 0.000 0.308 160 W C -0.364 176.006 176.519 -0.248 0.000 1.263 160 W CA 0.694 57.952 57.345 -0.145 0.000 1.286 160 W CB 0.976 30.401 29.460 -0.058 0.000 1.294 160 W HN 0.437 nan 8.180 nan 0.000 0.493 161 D N 2.492 122.777 120.400 -0.192 0.000 2.757 161 D HA 0.496 5.137 4.640 0.002 0.000 0.249 161 D C 0.421 176.530 176.300 -0.318 0.000 1.168 161 D CA 0.282 54.144 54.000 -0.231 0.000 0.870 161 D CB 1.213 41.874 40.800 -0.231 0.000 1.411 161 D HN 0.609 nan 8.370 nan 0.000 0.525 162 G N 1.565 110.120 108.800 -0.407 0.000 2.939 162 G HA2 -0.151 3.810 3.960 0.002 0.000 0.278 162 G HA3 -0.151 3.810 3.960 0.002 0.000 0.278 162 G C -1.064 173.363 174.900 -0.789 0.000 1.487 162 G CA -0.024 44.766 45.100 -0.517 0.000 0.935 162 G HN 0.445 nan 8.290 nan 0.000 0.553 163 Y N -0.974 119.086 120.300 -0.400 0.000 2.634 163 Y HA 0.844 5.395 4.550 0.002 0.000 0.340 163 Y C 0.645 176.340 175.900 -0.342 0.000 1.058 163 Y CA -0.803 57.042 58.100 -0.425 0.000 1.081 163 Y CB 2.093 40.015 38.460 -0.897 0.000 1.295 163 Y HN 0.852 nan 8.280 nan 0.000 0.487 164 R N 1.292 121.932 120.500 0.234 0.000 2.604 164 R HA 0.568 4.909 4.340 0.002 0.000 0.281 164 R C -2.409 174.352 176.300 0.769 0.000 1.020 164 R CA -0.602 55.737 56.100 0.399 0.000 0.899 164 R CB 1.392 31.593 30.300 -0.165 0.000 1.205 164 R HN 0.646 nan 8.270 nan 0.000 0.450 165 F N 4.193 124.579 119.950 0.727 0.000 2.426 165 F HA 0.464 4.992 4.527 0.002 0.000 0.348 165 F C -1.056 175.049 175.800 0.508 0.000 1.124 165 F CA -0.724 57.618 58.000 0.570 0.000 1.008 165 F CB 1.247 40.515 39.000 0.447 0.000 1.139 165 F HN 0.428 nan 8.300 nan 0.000 0.452 166 K N 8.458 128.721 120.400 -0.229 0.000 2.274 166 K HA 0.529 4.850 4.320 0.002 0.000 0.262 166 K C -1.710 174.563 176.600 -0.545 0.000 0.961 166 K CA -0.697 55.454 56.287 -0.226 0.000 0.833 166 K CB 1.437 33.997 32.500 0.101 0.000 1.102 166 K HN 0.881 nan 8.250 nan 0.000 0.436 167 I N 4.957 125.292 120.570 -0.391 0.000 2.436 167 I HA 0.374 4.545 4.170 0.002 0.000 0.289 167 I C -1.481 174.542 176.117 -0.158 0.000 1.010 167 I CA -0.589 60.560 61.300 -0.252 0.000 1.098 167 I CB 1.090 39.048 38.000 -0.070 0.000 1.266 167 I HN 0.670 nan 8.210 nan 0.000 0.434 168 K N 6.200 126.511 120.400 -0.150 0.000 2.477 168 K HA 0.672 4.993 4.320 0.002 0.000 0.255 168 K C -1.919 174.599 176.600 -0.136 0.000 0.952 168 K CA -0.774 55.360 56.287 -0.255 0.000 0.826 168 K CB 2.126 34.516 32.500 -0.182 0.000 1.331 168 K HN 0.490 nan 8.250 nan 0.000 0.437 169 Y N -1.024 119.295 120.300 0.032 0.000 2.552 169 Y HA 0.665 5.215 4.550 0.002 0.000 0.337 169 Y C -1.736 174.210 175.900 0.077 0.000 1.094 169 Y CA -1.765 56.367 58.100 0.053 0.000 1.028 169 Y CB 1.141 39.644 38.460 0.071 0.000 1.321 169 Y HN 0.621 nan 8.280 nan 0.000 0.456 170 F N 2.495 122.526 119.950 0.135 0.000 2.507 170 F HA 0.813 5.341 4.527 0.002 0.000 0.325 170 F C -1.675 174.177 175.800 0.087 0.000 1.116 170 F CA -1.607 56.410 58.000 0.029 0.000 0.930 170 F CB 1.759 40.705 39.000 -0.090 0.000 1.146 170 F HN 0.413 nan 8.300 nan 0.000 0.447 171 V N 7.543 127.060 119.914 -0.663 0.000 2.398 171 V HA 0.327 4.448 4.120 0.002 0.000 0.282 171 V C -2.380 173.325 176.094 -0.648 0.000 1.014 171 V CA -1.791 60.210 62.300 -0.499 0.000 0.838 171 V CB 1.298 33.066 31.823 -0.091 0.000 1.018 171 V HN 0.632 nan 8.190 nan 0.000 0.432 172 P HA 0.282 nan 4.420 nan 0.000 0.265 172 P C 0.418 177.577 177.300 -0.234 0.000 1.193 172 P CA 0.478 63.331 63.100 -0.411 0.000 0.765 172 P CB 1.150 32.715 31.700 -0.226 0.000 0.823 173 I N 0.779 121.246 120.570 -0.173 0.000 3.578 173 I HA 0.138 4.309 4.170 0.002 0.000 0.238 173 I C 1.075 177.121 176.117 -0.118 0.000 1.080 173 I CA 0.809 62.026 61.300 -0.138 0.000 1.538 173 I CB 0.025 37.950 38.000 -0.125 0.000 1.477 173 I HN 0.427 nan 8.210 nan 0.000 0.464 174 T N -3.305 111.179 114.554 -0.116 0.000 2.649 174 T HA 0.290 4.641 4.350 0.002 0.000 0.305 174 T C -1.811 172.823 174.700 -0.110 0.000 1.409 174 T CA -0.854 61.183 62.100 -0.106 0.000 1.021 174 T CB 1.587 70.386 68.868 -0.114 0.000 1.726 174 T HN -0.147 nan 8.240 nan 0.000 0.475 175 D N 1.901 122.240 120.400 -0.101 0.000 2.427 175 D HA 0.462 5.103 4.640 0.002 0.000 0.226 175 D C -0.887 175.338 176.300 -0.126 0.000 1.076 175 D CA -0.356 53.584 54.000 -0.100 0.000 0.849 175 D CB 1.442 42.206 40.800 -0.058 0.000 1.052 175 D HN 0.541 nan 8.370 nan 0.000 0.515 176 L N 3.457 124.571 121.223 -0.183 0.000 2.333 176 L HA 0.284 4.625 4.340 0.002 0.000 0.280 176 L C -0.579 176.214 176.870 -0.128 0.000 1.004 176 L CA -0.336 54.323 54.840 -0.302 0.000 0.820 176 L CB 0.954 42.700 42.059 -0.522 0.000 1.247 176 L HN 0.572 nan 8.230 nan 0.000 0.416 177 W N 5.516 126.818 121.300 0.003 0.000 5.538 177 W HA -0.189 4.472 4.660 0.002 0.000 0.377 177 W C 1.234 177.828 176.519 0.124 0.000 1.406 177 W CA 1.074 58.453 57.345 0.057 0.000 0.940 177 W CB -2.240 27.269 29.460 0.081 0.000 2.536 177 W HN 1.034 nan 8.180 nan 0.000 1.504 178 G N -1.882 107.062 108.800 0.240 0.000 2.234 178 G HA2 -0.073 3.888 3.960 0.002 0.000 0.260 178 G HA3 -0.073 3.888 3.960 0.002 0.000 0.260 178 G C 0.686 175.626 174.900 0.066 0.000 0.987 178 G CA 0.584 45.814 45.100 0.217 0.000 0.625 178 G HN 1.211 nan 8.290 nan 0.000 0.532 179 G N -1.155 107.503 108.800 -0.236 0.000 2.887 179 G HA2 0.636 4.597 3.960 0.002 0.000 0.277 179 G HA3 0.636 4.597 3.960 0.002 0.000 0.277 179 G C -0.556 174.154 174.900 -0.318 0.000 1.346 179 G CA -0.491 44.202 45.100 -0.679 0.000 1.058 179 G HN 0.389 nan 8.290 nan 0.000 0.535 180 Q N -0.163 119.472 119.800 -0.276 0.000 2.368 180 Q HA 0.380 4.721 4.340 0.002 0.000 0.263 180 Q C -1.093 174.836 176.000 -0.118 0.000 1.009 180 Q CA -0.658 55.055 55.803 -0.149 0.000 0.818 180 Q CB 2.414 31.098 28.738 -0.091 0.000 1.239 180 Q HN 0.347 nan 8.270 nan 0.000 0.464 181 L N 2.692 123.840 121.223 -0.124 0.000 2.349 181 L HA 0.439 4.780 4.340 0.002 0.000 0.275 181 L C -0.469 176.358 176.870 -0.072 0.000 1.115 181 L CA 0.626 55.406 54.840 -0.100 0.000 0.820 181 L CB 1.054 43.022 42.059 -0.152 0.000 1.135 181 L HN 0.734 nan 8.230 nan 0.000 0.445 182 S N 3.393 119.075 115.700 -0.031 0.000 2.638 182 S HA 0.586 5.057 4.470 0.002 0.000 0.274 182 S C -1.295 173.316 174.600 0.018 0.000 1.157 182 S CA -0.749 57.419 58.200 -0.053 0.000 0.826 182 S CB 1.213 64.416 63.200 0.004 0.000 1.139 182 S HN 0.604 nan 8.310 nan 0.000 0.474 183 Y N 0.676 120.872 120.300 -0.175 0.000 2.361 183 Y HA 0.760 5.311 4.550 0.002 0.000 0.337 183 Y C -1.491 174.400 175.900 -0.016 0.000 0.965 183 Y CA -1.006 57.048 58.100 -0.076 0.000 1.091 183 Y CB 0.967 39.382 38.460 -0.076 0.000 1.182 183 Y HN 0.789 nan 8.280 nan 0.000 0.450 184 I N 5.564 125.731 120.570 -0.672 0.000 2.509 184 I HA 0.745 4.916 4.170 0.002 0.000 0.293 184 I C -0.055 175.502 176.117 -0.934 0.000 1.020 184 I CA -1.023 59.973 61.300 -0.506 0.000 1.088 184 I CB 2.253 40.121 38.000 -0.221 0.000 1.267 184 I HN 0.857 nan 8.210 nan 0.000 0.430 185 G N 5.539 113.896 108.800 -0.737 0.000 2.731 185 G HA2 0.767 4.728 3.960 0.002 0.000 0.298 185 G HA3 0.767 4.728 3.960 0.002 0.000 0.298 185 G C -1.471 172.838 174.900 -0.986 0.000 1.424 185 G CA -0.393 44.160 45.100 -0.912 0.000 1.029 185 G HN 0.510 nan 8.290 nan 0.000 0.518 186 F N -0.975 118.533 119.950 -0.737 0.000 2.641 186 F HA 0.866 5.394 4.527 0.002 0.000 0.308 186 F C -0.727 174.812 175.800 -0.436 0.000 1.105 186 F CA -1.391 56.259 58.000 -0.584 0.000 0.964 186 F CB 1.694 40.423 39.000 -0.451 0.000 1.294 186 F HN 0.436 nan 8.300 nan 0.000 0.442 187 T N 1.613 116.126 114.554 -0.068 0.000 2.971 187 T HA 0.401 4.752 4.350 0.002 0.000 0.304 187 T C -1.371 173.247 174.700 -0.136 0.000 1.038 187 T CA -0.888 61.111 62.100 -0.169 0.000 1.007 187 T CB 1.545 70.271 68.868 -0.236 0.000 1.055 187 T HN 0.710 nan 8.240 nan 0.000 0.451 188 N N 1.765 120.351 118.700 -0.189 0.000 2.469 188 N HA 0.515 5.256 4.740 0.002 0.000 0.253 188 N C -1.336 174.118 175.510 -0.093 0.000 0.970 188 N CA -0.472 52.544 53.050 -0.057 0.000 0.940 188 N CB 0.800 39.283 38.487 -0.007 0.000 1.128 188 N HN 0.376 nan 8.380 nan 0.000 0.503 189 F N 1.299 121.403 119.950 0.256 0.000 2.404 189 F HA 0.372 4.900 4.527 0.001 0.000 0.354 189 F C 0.219 176.328 175.800 0.514 0.000 1.122 189 F CA -0.680 57.544 58.000 0.374 0.000 1.080 189 F CB 1.035 40.296 39.000 0.435 0.000 1.131 189 F HN 0.241 nan 8.300 nan 0.000 0.471 190 D N 2.876 123.639 120.400 0.605 0.000 2.481 190 D HA 0.474 5.115 4.640 0.002 0.000 0.244 190 D C -0.917 175.772 176.300 0.648 0.000 1.057 190 D CA -0.124 54.202 54.000 0.544 0.000 0.848 190 D CB 2.232 43.233 40.800 0.336 0.000 1.388 190 D HN 0.635 nan 8.370 nan 0.000 0.475 191 W N -0.934 120.559 121.300 0.322 0.000 3.005 191 W HA 0.465 5.125 4.660 0.001 0.000 0.343 191 W C 0.462 177.170 176.519 0.315 0.000 1.243 191 W CA -0.756 56.756 57.345 0.279 0.000 1.186 191 W CB 0.364 29.976 29.460 0.253 0.000 1.453 191 W HN 0.597 nan 8.180 nan 0.000 0.575 192 G N 0.740 109.717 108.800 0.295 0.000 2.153 192 G HA2 -0.225 3.736 3.960 0.002 0.000 0.252 192 G HA3 -0.225 3.736 3.960 0.002 0.000 0.252 192 G C 0.264 175.193 174.900 0.048 0.000 0.994 192 G CA 0.519 45.734 45.100 0.191 0.000 0.698 192 G HN 1.079 nan 8.290 nan 0.000 0.521 193 S N -0.081 115.641 115.700 0.036 0.000 2.614 193 S HA 0.442 4.913 4.470 0.002 0.000 0.265 193 S C 1.404 176.009 174.600 0.007 0.000 1.303 193 S CA 0.546 58.735 58.200 -0.018 0.000 1.000 193 S CB 0.779 63.983 63.200 0.006 0.000 0.935 193 S HN 0.522 nan 8.310 nan 0.000 0.551 194 D N 2.209 122.595 120.400 -0.023 0.000 2.369 194 D HA 0.092 4.733 4.640 0.002 0.000 0.211 194 D C 0.985 177.274 176.300 -0.020 0.000 1.077 194 D CA -0.137 53.857 54.000 -0.009 0.000 0.842 194 D CB -0.257 40.534 40.800 -0.016 0.000 0.947 194 D HN 0.380 nan 8.370 nan 0.000 0.509 195 L N 0.103 121.304 121.223 -0.036 0.000 2.394 195 L HA 0.190 4.530 4.340 0.002 0.000 0.229 195 L C 2.099 178.943 176.870 -0.043 0.000 1.225 195 L CA 1.249 56.054 54.840 -0.057 0.000 0.829 195 L CB -0.023 41.984 42.059 -0.086 0.000 1.195 195 L HN 0.352 nan 8.230 nan 0.000 0.548 196 G N -0.391 108.367 108.800 -0.069 0.000 3.639 196 G HA2 -0.389 3.572 3.960 0.002 0.000 0.224 196 G HA3 -0.389 3.572 3.960 0.002 0.000 0.224 196 G C 0.872 175.761 174.900 -0.019 0.000 1.339 196 G CA 0.600 45.672 45.100 -0.047 0.000 0.933 196 G HN 0.676 nan 8.290 nan 0.000 0.568 197 D N 1.097 121.494 120.400 -0.005 0.000 2.117 197 D HA 0.046 4.687 4.640 0.002 0.000 0.198 197 D C 1.783 178.081 176.300 -0.003 0.000 0.982 197 D CA 1.464 55.468 54.000 0.006 0.000 0.828 197 D CB -0.346 40.464 40.800 0.016 0.000 0.967 197 D HN 0.468 nan 8.370 nan 0.000 0.464 198 D N -0.198 120.193 120.400 -0.014 0.000 2.340 198 D HA 0.082 4.723 4.640 0.002 0.000 0.220 198 D C 0.391 176.676 176.300 -0.024 0.000 1.039 198 D CA 0.222 54.212 54.000 -0.017 0.000 0.866 198 D CB 0.318 41.105 40.800 -0.022 0.000 0.913 198 D HN -0.043 nan 8.370 nan 0.000 0.523 199 S N -0.688 114.991 115.700 -0.035 0.000 2.738 199 S HA 0.658 5.129 4.470 0.002 0.000 0.284 199 S C 0.821 175.410 174.600 -0.018 0.000 1.146 199 S CA -0.710 57.466 58.200 -0.040 0.000 0.997 199 S CB 1.621 64.770 63.200 -0.085 0.000 1.081 199 S HN 0.178 nan 8.310 nan 0.000 0.553 200 G N 0.537 109.333 108.800 -0.006 0.000 2.509 200 G HA2 0.390 4.351 3.960 0.002 0.000 0.269 200 G HA3 0.390 4.351 3.960 0.002 0.000 0.269 200 G C -0.610 174.296 174.900 0.010 0.000 1.416 200 G CA -0.546 44.559 45.100 0.009 0.000 1.052 200 G HN 0.585 nan 8.290 nan 0.000 0.542 201 N N -0.732 117.977 118.700 0.016 0.000 2.432 201 N HA 0.621 5.361 4.740 0.002 0.000 0.292 201 N C 0.078 175.598 175.510 0.017 0.000 1.193 201 N CA -0.298 52.760 53.050 0.013 0.000 0.878 201 N CB 1.837 40.330 38.487 0.009 0.000 1.252 201 N HN 0.656 nan 8.380 nan 0.000 0.520 202 A N 0.093 122.917 122.820 0.006 0.000 2.248 202 A HA 0.493 4.814 4.320 0.002 0.000 0.316 202 A C 1.425 178.995 177.584 -0.024 0.000 1.101 202 A CA -0.565 51.465 52.037 -0.010 0.000 0.875 202 A CB 0.028 19.007 19.000 -0.035 0.000 1.207 202 A HN 0.684 nan 8.150 nan 0.000 0.504 203 I N 0.009 120.551 120.570 -0.047 0.000 2.335 203 I HA -0.239 3.932 4.170 0.002 0.000 0.251 203 I C 1.965 178.057 176.117 -0.042 0.000 1.129 203 I CA 1.238 62.513 61.300 -0.043 0.000 1.402 203 I CB -0.401 37.560 38.000 -0.065 0.000 1.069 203 I HN 0.666 nan 8.210 nan 0.000 0.424 204 N N 0.944 119.610 118.700 -0.056 0.000 2.192 204 N HA -0.167 4.574 4.740 0.002 0.000 0.188 204 N C 1.597 177.092 175.510 -0.026 0.000 1.013 204 N CA 1.752 54.774 53.050 -0.047 0.000 0.863 204 N CB -0.077 38.376 38.487 -0.057 0.000 0.990 204 N HN 0.562 nan 8.380 nan 0.000 0.430 205 G N -0.366 108.423 108.800 -0.018 0.000 2.232 205 G HA2 -0.242 3.719 3.960 0.002 0.000 0.226 205 G HA3 -0.242 3.719 3.960 0.002 0.000 0.226 205 G C 0.348 175.247 174.900 -0.002 0.000 0.996 205 G CA 0.295 45.391 45.100 -0.007 0.000 0.626 205 G HN 0.474 nan 8.290 nan 0.000 0.509 206 I N -1.036 119.531 120.570 -0.005 0.000 2.677 206 I HA 0.693 4.864 4.170 0.002 0.000 0.305 206 I C 0.470 176.589 176.117 0.004 0.000 0.988 206 I CA -1.224 60.077 61.300 0.002 0.000 1.260 206 I CB 0.894 38.894 38.000 0.001 0.000 1.410 206 I HN -0.106 nan 8.210 nan 0.000 0.523 207 K N 2.175 122.580 120.400 0.008 0.000 2.380 207 K HA 0.074 4.395 4.320 0.002 0.000 0.267 207 K C 1.185 177.788 176.600 0.006 0.000 0.990 207 K CA 0.560 56.850 56.287 0.005 0.000 0.946 207 K CB 0.770 33.272 32.500 0.004 0.000 0.937 207 K HN 0.859 nan 8.250 nan 0.000 0.491 208 T N -0.438 114.116 114.554 0.001 0.000 2.937 208 T HA 0.015 4.366 4.350 0.002 0.000 0.260 208 T C 0.897 175.562 174.700 -0.057 0.000 1.051 208 T CA 0.405 62.518 62.100 0.022 0.000 1.141 208 T CB 0.270 69.168 68.868 0.050 0.000 0.879 208 T HN 0.285 nan 8.240 nan 0.000 0.459 209 R N 0.799 121.216 120.500 -0.138 0.000 2.797 209 R HA 0.731 5.071 4.340 0.002 0.000 0.251 209 R C -0.617 175.625 176.300 -0.096 0.000 1.107 209 R CA -0.490 55.475 56.100 -0.225 0.000 1.084 209 R CB 0.865 30.980 30.300 -0.309 0.000 1.205 209 R HN 0.182 nan 8.270 nan 0.000 0.515 210 T N 0.231 114.734 114.554 -0.084 0.000 2.876 210 T HA 0.274 4.625 4.350 0.002 0.000 0.289 210 T C 0.906 175.627 174.700 0.035 0.000 1.014 210 T CA -0.587 61.517 62.100 0.007 0.000 0.986 210 T CB 1.479 70.376 68.868 0.048 0.000 1.021 210 T HN 0.452 nan 8.240 nan 0.000 0.458 211 N N 1.420 120.166 118.700 0.077 0.000 2.459 211 N HA -0.024 4.717 4.740 0.002 0.000 0.181 211 N C 0.358 175.967 175.510 0.166 0.000 1.046 211 N CA 0.491 53.602 53.050 0.103 0.000 0.904 211 N CB 0.168 38.728 38.487 0.122 0.000 0.964 211 N HN 0.624 nan 8.380 nan 0.000 0.444 212 N N -1.740 117.081 118.700 0.203 0.000 2.761 212 N HA 0.554 5.295 4.740 0.002 0.000 0.283 212 N C -1.391 174.280 175.510 0.269 0.000 1.377 212 N CA -0.807 52.414 53.050 0.285 0.000 0.791 212 N CB 2.048 40.738 38.487 0.337 0.000 1.540 212 N HN -0.208 nan 8.380 nan 0.000 0.539 213 S N -1.188 114.700 115.700 0.313 0.000 2.608 213 S HA 0.513 4.984 4.470 0.002 0.000 0.285 213 S C -2.205 172.543 174.600 0.246 0.000 1.108 213 S CA -0.831 57.536 58.200 0.278 0.000 0.858 213 S CB 0.238 63.575 63.200 0.227 0.000 1.077 213 S HN 0.567 nan 8.310 nan 0.000 0.450 214 I N 2.370 123.050 120.570 0.183 0.000 2.647 214 I HA 0.780 4.951 4.170 0.002 0.000 0.295 214 I C -0.336 175.727 176.117 -0.090 0.000 1.078 214 I CA -0.939 60.362 61.300 0.002 0.000 1.048 214 I CB 2.138 40.125 38.000 -0.021 0.000 1.239 214 I HN 0.768 nan 8.210 nan 0.000 0.421 215 A N 3.577 126.255 122.820 -0.236 0.000 2.499 215 A HA 0.619 4.940 4.320 0.002 0.000 0.280 215 A C -0.778 176.573 177.584 -0.389 0.000 1.135 215 A CA -0.421 51.373 52.037 -0.405 0.000 0.744 215 A CB 1.480 20.302 19.000 -0.296 0.000 1.213 215 A HN 0.570 nan 8.150 nan 0.000 0.434 216 S N 1.730 117.172 115.700 -0.430 0.000 2.437 216 S HA 0.741 5.212 4.470 0.002 0.000 0.305 216 S C -0.084 174.226 174.600 -0.484 0.000 1.109 216 S CA -0.235 57.727 58.200 -0.396 0.000 1.099 216 S CB 0.749 63.807 63.200 -0.237 0.000 1.004 216 S HN 0.722 nan 8.310 nan 0.000 0.475 217 S N 3.916 119.177 115.700 -0.731 0.000 2.537 217 S HA 0.580 5.051 4.470 0.002 0.000 0.301 217 S C -1.290 172.690 174.600 -1.032 0.000 1.092 217 S CA -0.769 56.931 58.200 -0.834 0.000 1.048 217 S CB 0.867 63.293 63.200 -1.289 0.000 1.053 217 S HN 0.781 nan 8.310 nan 0.000 0.501 218 H N 1.616 120.521 119.070 -0.276 0.000 3.013 218 H HA 0.444 5.001 4.556 0.002 0.000 0.326 218 H C -1.053 174.188 175.328 -0.145 0.000 0.973 218 H CA -0.280 55.686 56.048 -0.136 0.000 1.369 218 H CB 0.918 30.785 29.762 0.175 0.000 1.598 218 H HN 0.430 nan 8.280 nan 0.000 0.518 219 I N 3.766 124.186 120.570 -0.251 0.000 2.474 219 I HA 0.160 4.330 4.170 0.002 0.000 0.294 219 I C -0.603 175.478 176.117 -0.060 0.000 1.005 219 I CA -0.963 60.251 61.300 -0.143 0.000 1.113 219 I CB 2.418 40.292 38.000 -0.209 0.000 1.289 219 I HN 0.160 nan 8.210 nan 0.000 0.436 220 L N 6.194 127.451 121.223 0.056 0.000 2.316 220 L HA 0.722 5.063 4.340 0.002 0.000 0.280 220 L C -0.270 176.645 176.870 0.076 0.000 1.006 220 L CA -0.197 54.699 54.840 0.094 0.000 0.836 220 L CB 1.110 43.230 42.059 0.101 0.000 1.221 220 L HN 0.709 nan 8.230 nan 0.000 0.418 221 A N 5.541 128.398 122.820 0.062 0.000 2.342 221 A HA 0.690 5.011 4.320 0.002 0.000 0.323 221 A C -1.375 176.262 177.584 0.088 0.000 1.125 221 A CA -0.543 51.546 52.037 0.087 0.000 0.785 221 A CB 1.139 20.167 19.000 0.046 0.000 1.221 221 A HN 0.681 nan 8.150 nan 0.000 0.463 222 L N 3.236 124.560 121.223 0.168 0.000 2.298 222 L HA 0.422 4.763 4.340 0.002 0.000 0.284 222 L C -1.000 175.992 176.870 0.204 0.000 1.013 222 L CA -0.534 54.393 54.840 0.145 0.000 0.824 222 L CB 1.028 43.235 42.059 0.245 0.000 1.221 222 L HN 0.748 nan 8.230 nan 0.000 0.418 223 N N 4.251 122.959 118.700 0.014 0.000 2.354 223 N HA 0.382 5.122 4.740 0.002 0.000 0.287 223 N C -1.377 174.062 175.510 -0.118 0.000 1.016 223 N CA -0.346 52.733 53.050 0.048 0.000 0.871 223 N CB 2.196 40.679 38.487 -0.008 0.000 1.299 223 N HN 0.379 nan 8.380 nan 0.000 0.482 224 Y N -0.075 120.333 120.300 0.179 0.000 2.699 224 Y HA 0.121 4.672 4.550 0.002 0.000 0.326 224 Y C 1.665 177.578 175.900 0.022 0.000 1.141 224 Y CA -0.727 57.456 58.100 0.138 0.000 1.246 224 Y CB 0.590 39.193 38.460 0.238 0.000 1.426 224 Y HN 0.421 nan 8.280 nan 0.000 0.559 225 D N -0.786 119.705 120.400 0.153 0.000 2.149 225 D HA -0.236 4.405 4.640 0.002 0.000 0.194 225 D C 1.254 177.277 176.300 -0.463 0.000 1.001 225 D CA 2.307 56.218 54.000 -0.149 0.000 0.849 225 D CB 0.170 40.894 40.800 -0.127 0.000 0.939 225 D HN 0.595 nan 8.370 nan 0.000 0.449 226 H N -3.208 115.808 119.070 -0.089 0.000 2.348 226 H HA 0.133 4.690 4.556 0.002 0.000 0.233 226 H C 0.061 175.053 175.328 -0.560 0.000 0.889 226 H CA -0.140 55.575 56.048 -0.554 0.000 1.034 226 H CB -0.402 28.757 29.762 -1.004 0.000 1.393 226 H HN 0.044 nan 8.280 nan 0.000 0.422 227 W N 3.722 125.032 121.300 0.018 0.000 2.251 227 W HA 0.324 4.985 4.660 0.002 0.000 0.329 227 W C 0.717 177.298 176.519 0.103 0.000 1.234 227 W CA 0.122 57.441 57.345 -0.042 0.000 1.228 227 W CB 0.571 30.029 29.460 -0.004 0.000 1.135 227 W HN 0.173 nan 8.180 nan 0.000 0.576 228 H N 0.137 119.258 119.070 0.086 0.000 3.012 228 H HA 0.460 5.017 4.556 0.002 0.000 0.367 228 H C -1.918 173.293 175.328 -0.196 0.000 1.211 228 H CA -1.316 54.806 56.048 0.122 0.000 1.139 228 H CB 1.348 31.157 29.762 0.080 0.000 1.838 228 H HN 0.443 nan 8.280 nan 0.000 0.550 229 Y N 0.189 120.708 120.300 0.366 0.000 2.406 229 Y HA 0.480 5.031 4.550 0.002 0.000 0.340 229 Y C -0.475 175.566 175.900 0.235 0.000 0.975 229 Y CA -0.762 57.500 58.100 0.269 0.000 1.056 229 Y CB 2.584 41.190 38.460 0.244 0.000 1.210 229 Y HN 0.614 nan 8.280 nan 0.000 0.448 230 S N 2.019 117.909 115.700 0.317 0.000 2.532 230 S HA 0.689 5.160 4.470 0.002 0.000 0.299 230 S C -0.926 173.785 174.600 0.186 0.000 1.105 230 S CA -0.839 57.491 58.200 0.216 0.000 1.018 230 S CB 1.797 65.091 63.200 0.156 0.000 1.021 230 S HN 0.333 nan 8.310 nan 0.000 0.483 231 V N 3.154 123.160 119.914 0.154 0.000 2.427 231 V HA 0.550 4.671 4.120 0.002 0.000 0.286 231 V C -0.519 175.656 176.094 0.136 0.000 1.034 231 V CA -0.558 61.828 62.300 0.145 0.000 0.893 231 V CB 1.526 33.420 31.823 0.117 0.000 0.982 231 V HN 0.708 nan 8.190 nan 0.000 0.452 232 V N 3.951 123.975 119.914 0.184 0.000 2.483 232 V HA 0.750 4.871 4.120 0.002 0.000 0.297 232 V C 0.206 176.469 176.094 0.283 0.000 1.027 232 V CA -0.612 61.806 62.300 0.197 0.000 0.855 232 V CB 1.692 33.635 31.823 0.200 0.000 0.995 232 V HN 0.970 nan 8.190 nan 0.000 0.424 233 A N 5.308 128.285 122.820 0.262 0.000 2.292 233 A HA 0.891 5.212 4.320 0.002 0.000 0.319 233 A C -0.180 177.695 177.584 0.485 0.000 1.206 233 A CA -0.613 51.651 52.037 0.378 0.000 0.835 233 A CB 0.845 19.999 19.000 0.258 0.000 1.164 233 A HN 0.858 nan 8.150 nan 0.000 0.505 234 R N 1.764 122.573 120.500 0.514 0.000 2.628 234 R HA 0.544 4.885 4.340 0.002 0.000 0.288 234 R C -2.173 173.984 176.300 -0.239 0.000 0.980 234 R CA -0.500 55.606 56.100 0.010 0.000 0.891 234 R CB 1.437 31.590 30.300 -0.244 0.000 1.188 234 R HN 0.781 nan 8.270 nan 0.000 0.450 235 Y N 4.153 123.923 120.300 -0.882 0.000 2.409 235 Y HA 0.540 5.091 4.550 0.002 0.000 0.343 235 Y C -1.449 174.036 175.900 -0.692 0.000 0.973 235 Y CA -0.556 56.919 58.100 -1.042 0.000 1.064 235 Y CB 1.429 38.882 38.460 -1.679 0.000 1.207 235 Y HN 0.503 nan 8.280 nan 0.000 0.452 236 W N 5.547 126.245 121.300 -1.003 0.000 2.761 236 W HA 0.270 4.931 4.660 0.002 0.000 0.340 236 W C -0.890 175.188 176.519 -0.735 0.000 1.072 236 W CA -0.795 56.158 57.345 -0.653 0.000 1.215 236 W CB 1.850 31.013 29.460 -0.494 0.000 1.420 236 W HN 0.527 nan 8.180 nan 0.000 0.519 237 H N 3.668 122.648 119.070 -0.151 0.000 2.887 237 H HA 0.113 4.669 4.556 0.002 0.000 0.300 237 H C -0.485 174.863 175.328 0.034 0.000 1.038 237 H CA 0.008 56.024 56.048 -0.052 0.000 1.352 237 H CB 0.494 30.315 29.762 0.098 0.000 1.473 237 H HN 0.528 nan 8.280 nan 0.000 0.503 238 D N 3.049 123.305 120.400 -0.240 0.000 2.737 238 D HA -0.122 4.519 4.640 0.002 0.000 0.243 238 D C 0.721 177.052 176.300 0.051 0.000 1.109 238 D CA 1.095 55.046 54.000 -0.081 0.000 0.702 238 D CB -1.265 39.524 40.800 -0.018 0.000 1.068 238 D HN 0.868 nan 8.370 nan 0.000 0.432 239 G N -0.378 108.422 108.800 0.001 0.000 2.464 239 G HA2 0.333 4.294 3.960 0.002 0.000 0.231 239 G HA3 0.333 4.294 3.960 0.002 0.000 0.231 239 G C 1.410 176.391 174.900 0.134 0.000 1.267 239 G CA 0.741 45.832 45.100 -0.014 0.000 0.863 239 G HN 1.027 nan 8.290 nan 0.000 0.559 240 G N 0.583 109.510 108.800 0.212 0.000 2.337 240 G HA2 -0.315 3.646 3.960 0.002 0.000 0.290 240 G HA3 -0.315 3.646 3.960 0.002 0.000 0.290 240 G C 0.777 175.812 174.900 0.225 0.000 1.003 240 G CA 1.028 46.349 45.100 0.368 0.000 0.825 240 G HN 1.569 nan 8.290 nan 0.000 0.509 241 Q N -3.927 115.960 119.800 0.146 0.000 2.494 241 Q HA -0.211 4.130 4.340 0.002 0.000 0.266 241 Q C -0.059 175.867 176.000 -0.123 0.000 1.053 241 Q CA 1.350 57.167 55.803 0.023 0.000 1.029 241 Q CB -1.720 27.008 28.738 -0.018 0.000 1.423 241 Q HN 0.764 nan 8.270 nan 0.000 0.516 242 W N 1.829 123.143 121.300 0.023 0.000 2.332 242 W HA 0.327 4.988 4.660 0.001 0.000 0.306 242 W C 0.762 177.260 176.519 -0.035 0.000 1.149 242 W CA -0.590 56.754 57.345 -0.001 0.000 1.271 242 W CB 0.563 30.010 29.460 -0.022 0.000 1.243 242 W HN 0.063 nan 8.180 nan 0.000 0.459 243 N N 2.920 121.689 118.700 0.114 0.000 2.414 243 N HA -0.107 4.634 4.740 0.002 0.000 0.268 243 N C -0.266 175.274 175.510 0.050 0.000 1.286 243 N CA 0.356 53.439 53.050 0.056 0.000 0.896 243 N CB 0.296 38.802 38.487 0.031 0.000 1.093 243 N HN 0.365 nan 8.380 nan 0.000 0.480 244 D N 2.820 123.209 120.400 -0.018 0.000 2.531 244 D HA -0.004 4.637 4.640 0.002 0.000 0.239 244 D C 0.254 176.532 176.300 -0.036 0.000 1.144 244 D CA 0.933 54.903 54.000 -0.049 0.000 0.869 244 D CB 0.323 41.055 40.800 -0.114 0.000 1.160 244 D HN 0.687 nan 8.370 nan 0.000 0.484 245 D N 1.624 121.996 120.400 -0.047 0.000 2.704 245 D HA -0.206 4.435 4.640 0.002 0.000 0.186 245 D C -0.304 175.947 176.300 -0.081 0.000 0.957 245 D CA 1.071 55.036 54.000 -0.060 0.000 1.011 245 D CB -1.473 39.304 40.800 -0.039 0.000 1.064 245 D HN 0.592 nan 8.370 nan 0.000 0.453 246 A N 1.048 123.833 122.820 -0.057 0.000 2.584 246 A HA 0.213 4.534 4.320 0.002 0.000 0.239 246 A C 0.484 177.949 177.584 -0.198 0.000 1.043 246 A CA 1.094 53.089 52.037 -0.070 0.000 0.756 246 A CB 0.142 19.154 19.000 0.020 0.000 0.963 246 A HN 0.333 nan 8.150 nan 0.000 0.511 247 E N 2.333 122.409 120.200 -0.206 0.000 2.130 247 E HA 0.455 4.806 4.350 0.002 0.000 0.284 247 E C -1.082 175.284 176.600 -0.390 0.000 1.018 247 E CA -0.573 55.633 56.400 -0.324 0.000 0.817 247 E CB 0.353 29.932 29.700 -0.201 0.000 1.078 247 E HN 0.481 nan 8.360 nan 0.000 0.396 248 L N 3.522 124.285 121.223 -0.767 0.000 2.235 248 L HA 0.537 4.878 4.340 0.002 0.000 0.260 248 L C -0.348 176.181 176.870 -0.569 0.000 1.025 248 L CA -0.943 53.494 54.840 -0.672 0.000 0.836 248 L CB 1.539 43.084 42.059 -0.858 0.000 1.395 248 L HN 0.559 nan 8.230 nan 0.000 0.443 249 N N 0.200 118.818 118.700 -0.138 0.000 2.664 249 N HA 0.168 4.909 4.740 0.002 0.000 0.268 249 N C -0.692 175.031 175.510 0.355 0.000 1.222 249 N CA -0.206 52.910 53.050 0.110 0.000 0.805 249 N CB 0.578 39.107 38.487 0.071 0.000 1.399 249 N HN 0.232 nan 8.380 nan 0.000 0.547 250 F N 1.356 121.458 119.950 0.252 0.000 2.731 250 F HA 0.341 4.869 4.527 0.002 0.000 0.304 250 F C 1.922 177.750 175.800 0.047 0.000 1.133 250 F CA 0.308 58.377 58.000 0.116 0.000 1.380 250 F CB -0.378 38.654 39.000 0.054 0.000 1.079 250 F HN 0.735 nan 8.300 nan 0.000 0.550 251 G N 0.271 109.204 108.800 0.222 0.000 2.154 251 G HA2 -0.240 3.721 3.960 0.002 0.000 0.186 251 G HA3 -0.240 3.721 3.960 0.002 0.000 0.186 251 G C 0.607 175.553 174.900 0.076 0.000 1.000 251 G CA -0.122 45.050 45.100 0.120 0.000 0.664 251 G HN 0.328 nan 8.290 nan 0.000 0.513 252 N N 0.522 119.267 118.700 0.074 0.000 2.240 252 N HA 0.454 5.195 4.740 0.002 0.000 0.240 252 N C 0.788 176.315 175.510 0.028 0.000 1.277 252 N CA 1.037 54.103 53.050 0.026 0.000 0.873 252 N CB 1.684 40.162 38.487 -0.015 0.000 1.222 252 N HN 1.558 nan 8.380 nan 0.000 0.507 253 G N 1.157 109.992 108.800 0.058 0.000 2.555 253 G HA2 -0.205 3.756 3.960 0.002 0.000 0.686 253 G HA3 -0.205 3.756 3.960 0.002 0.000 0.686 253 G C -1.076 173.882 174.900 0.096 0.000 1.275 253 G CA -0.970 44.163 45.100 0.055 0.000 0.871 253 G HN 0.114 nan 8.290 nan 0.000 0.603 254 N N -0.265 118.468 118.700 0.056 0.000 2.508 254 N HA 0.740 5.481 4.740 0.002 0.000 0.264 254 N C -0.009 175.554 175.510 0.089 0.000 1.216 254 N CA 0.765 53.828 53.050 0.022 0.000 0.943 254 N CB 0.648 39.113 38.487 -0.037 0.000 1.113 254 N HN 0.888 nan 8.380 nan 0.000 0.447 255 F N -1.666 118.185 119.950 -0.166 0.000 2.686 255 F HA 0.534 5.063 4.527 0.002 0.000 0.311 255 F C -1.112 174.577 175.800 -0.185 0.000 1.128 255 F CA -1.193 56.698 58.000 -0.182 0.000 0.946 255 F CB 1.427 40.283 39.000 -0.240 0.000 1.336 255 F HN 0.129 nan 8.300 nan 0.000 0.457 256 N N 1.328 119.936 118.700 -0.153 0.000 2.321 256 N HA 0.434 5.175 4.740 0.002 0.000 0.299 256 N C -1.308 174.122 175.510 -0.134 0.000 1.048 256 N CA -0.623 52.282 53.050 -0.242 0.000 0.836 256 N CB 2.880 41.295 38.487 -0.121 0.000 1.269 256 N HN 0.477 nan 8.380 nan 0.000 0.486 257 V N 2.962 122.753 119.914 -0.205 0.000 2.529 257 V HA 0.066 4.187 4.120 0.002 0.000 0.292 257 V C 0.800 176.841 176.094 -0.088 0.000 1.028 257 V CA 0.100 62.338 62.300 -0.103 0.000 1.074 257 V CB 0.118 31.897 31.823 -0.074 0.000 0.958 257 V HN 0.433 nan 8.190 nan 0.000 0.481 258 R N 3.320 123.753 120.500 -0.112 0.000 3.301 258 R HA 0.209 4.550 4.340 0.002 0.000 0.286 258 R C 1.162 177.356 176.300 -0.178 0.000 1.386 258 R CA 0.047 56.073 56.100 -0.124 0.000 1.607 258 R CB 0.550 30.773 30.300 -0.128 0.000 1.305 258 R HN 0.861 nan 8.270 nan 0.000 0.637 259 S N -1.632 113.977 115.700 -0.152 0.000 2.558 259 S HA 0.053 4.524 4.470 0.002 0.000 0.217 259 S C 0.676 175.149 174.600 -0.211 0.000 0.975 259 S CA 0.093 58.180 58.200 -0.189 0.000 0.912 259 S CB 0.363 63.527 63.200 -0.060 0.000 0.776 259 S HN 0.112 nan 8.310 nan 0.000 0.526 260 T N 1.761 116.198 114.554 -0.195 0.000 2.786 260 T HA 0.722 5.073 4.350 0.002 0.000 0.283 260 T C 0.110 174.688 174.700 -0.204 0.000 0.992 260 T CA 0.025 61.976 62.100 -0.248 0.000 0.954 260 T CB 1.198 69.936 68.868 -0.217 0.000 0.934 260 T HN 0.674 nan 8.240 nan 0.000 0.440 261 G N 2.210 110.786 108.800 -0.374 0.000 2.343 261 G HA2 0.323 4.283 3.960 0.002 0.000 0.289 261 G HA3 0.323 4.283 3.960 0.002 0.000 0.289 261 G C -2.174 172.684 174.900 -0.069 0.000 1.295 261 G CA -1.053 43.979 45.100 -0.113 0.000 0.869 261 G HN 0.530 nan 8.290 nan 0.000 0.522 262 W N -0.341 121.120 121.300 0.269 0.000 2.497 262 W HA 0.740 5.401 4.660 0.002 0.000 0.359 262 W C 0.652 177.399 176.519 0.379 0.000 1.131 262 W CA 0.622 58.181 57.345 0.356 0.000 1.280 262 W CB 2.187 31.830 29.460 0.306 0.000 1.319 262 W HN 1.081 nan 8.180 nan 0.000 0.626 263 G N -0.653 108.608 108.800 0.769 0.000 2.608 263 G HA2 0.618 4.579 3.960 0.002 0.000 0.291 263 G HA3 0.618 4.579 3.960 0.002 0.000 0.291 263 G C -1.406 173.780 174.900 0.478 0.000 1.425 263 G CA -0.181 45.265 45.100 0.576 0.000 0.787 263 G HN 0.818 nan 8.290 nan 0.000 0.484 264 G N -1.810 107.149 108.800 0.266 0.000 2.687 264 G HA2 0.714 4.675 3.960 0.002 0.000 0.291 264 G HA3 0.714 4.675 3.960 0.002 0.000 0.291 264 G C -2.210 172.654 174.900 -0.060 0.000 1.420 264 G CA -0.689 44.539 45.100 0.212 0.000 0.796 264 G HN 0.619 nan 8.290 nan 0.000 0.485 265 Y N -1.306 119.115 120.300 0.201 0.000 2.562 265 Y HA 0.663 5.214 4.550 0.002 0.000 0.345 265 Y C -0.218 175.749 175.900 0.112 0.000 1.045 265 Y CA -0.932 57.260 58.100 0.153 0.000 1.028 265 Y CB 2.520 41.070 38.460 0.150 0.000 1.297 265 Y HN 0.322 nan 8.280 nan 0.000 0.463 266 L N 3.138 124.508 121.223 0.244 0.000 2.349 266 L HA 0.725 5.066 4.340 0.002 0.000 0.278 266 L C -1.271 175.704 176.870 0.175 0.000 0.996 266 L CA -0.993 53.954 54.840 0.178 0.000 0.825 266 L CB 1.701 43.833 42.059 0.121 0.000 1.243 266 L HN 0.356 nan 8.230 nan 0.000 0.412 267 V N 4.292 124.316 119.914 0.184 0.000 2.487 267 V HA 0.503 4.624 4.120 0.002 0.000 0.298 267 V C -0.307 175.877 176.094 0.150 0.000 1.028 267 V CA -0.610 61.791 62.300 0.168 0.000 0.860 267 V CB 2.447 34.373 31.823 0.171 0.000 0.991 267 V HN 0.424 nan 8.190 nan 0.000 0.427 268 V N 3.916 123.885 119.914 0.091 0.000 2.483 268 V HA 0.943 5.063 4.120 0.002 0.000 0.297 268 V C 0.442 176.513 176.094 -0.039 0.000 1.027 268 V CA -0.029 62.252 62.300 -0.032 0.000 0.855 268 V CB 1.383 33.227 31.823 0.036 0.000 0.995 268 V HN 1.007 nan 8.190 nan 0.000 0.424 269 G N 2.659 111.260 108.800 -0.333 0.000 2.866 269 G HA2 0.670 4.631 3.960 0.002 0.000 0.289 269 G HA3 0.670 4.631 3.960 0.002 0.000 0.289 269 G C -2.294 172.240 174.900 -0.609 0.000 1.396 269 G CA -0.707 44.207 45.100 -0.311 0.000 0.848 269 G HN 0.567 nan 8.290 nan 0.000 0.515 270 Y N 0.812 120.796 120.300 -0.526 0.000 2.354 270 Y HA 0.477 5.028 4.550 0.002 0.000 0.330 270 Y C -0.776 175.017 175.900 -0.178 0.000 1.011 270 Y CA -1.124 56.516 58.100 -0.767 0.000 1.099 270 Y CB 1.654 39.337 38.460 -1.294 0.000 1.179 270 Y HN 0.377 nan 8.280 nan 0.000 0.442 271 N N 6.359 124.806 118.700 -0.422 0.000 2.422 271 N HA 0.178 4.919 4.740 0.002 0.000 0.264 271 N C -0.867 174.529 175.510 -0.190 0.000 1.063 271 N CA 0.162 53.154 53.050 -0.097 0.000 0.959 271 N CB 0.642 39.075 38.487 -0.092 0.000 1.087 271 N HN 0.431 nan 8.380 nan 0.000 0.483 272 F N 0.000 119.989 119.950 0.065 0.000 2.286 272 F HA 0.000 4.528 4.527 0.002 0.000 0.279 272 F CA 0.000 58.132 58.000 0.219 0.000 1.383 272 F CB 0.000 39.152 39.000 0.254 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574