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 1mxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKYLELEEGG VIMQAFYWDV PGGGIWWDHI RSKIPEWYEA GISAIWLPPP DATA SEQUENCE SKGMSGGYSM GYDPYDYFDL GEYYQKGTVE TRFGSKEELV RLIQTAHAYG DATA SEQUENCE IKVIADVVIN HRAGGDLEWN PFVGDYTWTD FSKVASGKYT ANYLDFHPNE DATA SEQUENCE LHCCDEGTFG GFPDICHHKE WDQYWLWKSN ESYAAYLRSI GFDGWRFDYV DATA SEQUENCE KGYGAWVVRD WLNWWGGWAV GEYWDTNVDA LLSWAYESGA KVFDFPLYYK DATA SEQUENCE MDEAFDNNNI PALVYALQNG QTVVSRDPFK AVTFVANHDT DIIWNKYPAY DATA SEQUENCE AFILTYEGQP VIFYRDFEEW LNKDKLINLI WIHDHLAGGS TTIVYYDNDE DATA SEQUENCE LIFVRNGDSR RPGLITYINL SPNWVGRWVY VPKFAGAcIH EYTGNLGGWV DATA SEQUENCE DKRVDSSGWV YLEAPPHDPA NGYYGYSVWS YcGVG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.090 0.000 1.274 1 A CA 0.000 52.125 52.037 0.146 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 K N -0.605 119.686 120.400 -0.182 0.000 2.057 2 K HA -0.048 4.295 4.320 0.037 0.000 0.207 2 K C 0.735 177.195 176.600 -0.234 0.000 1.049 2 K CA 2.181 58.204 56.287 -0.439 0.000 0.931 2 K CB -0.195 31.595 32.500 -1.182 0.000 0.714 2 K HN 0.686 nan 8.250 nan 0.000 0.440 3 Y N -0.230 120.024 120.300 -0.076 0.000 2.661 3 Y HA 0.242 4.815 4.550 0.038 0.000 0.129 3 Y C 0.653 176.497 175.900 -0.093 0.000 0.900 3 Y CA -1.413 56.622 58.100 -0.109 0.000 1.715 3 Y CB 0.046 38.426 38.460 -0.134 0.000 1.115 3 Y HN -0.236 nan 8.280 nan 0.000 0.353 4 L N 1.740 123.033 121.223 0.116 0.000 2.436 4 L HA 0.122 4.484 4.340 0.037 0.000 0.265 4 L C -0.095 176.795 176.870 0.034 0.000 1.168 4 L CA -0.430 54.435 54.840 0.042 0.000 0.815 4 L CB 0.365 42.447 42.059 0.039 0.000 1.109 4 L HN 0.391 nan 8.230 nan 0.000 0.462 5 E N 1.117 121.329 120.200 0.020 0.000 2.314 5 E HA 0.063 4.436 4.350 0.037 0.000 0.262 5 E C 0.641 177.232 176.600 -0.015 0.000 1.093 5 E CA -0.551 55.850 56.400 0.003 0.000 0.908 5 E CB 1.200 30.903 29.700 0.006 0.000 1.091 5 E HN 0.400 nan 8.360 nan 0.000 0.425 6 L N 1.924 123.106 121.223 -0.069 0.000 2.013 6 L HA -0.235 4.128 4.340 0.037 0.000 0.212 6 L C 1.478 178.313 176.870 -0.058 0.000 1.073 6 L CA 2.080 56.820 54.840 -0.168 0.000 0.753 6 L CB -0.447 41.426 42.059 -0.310 0.000 0.890 6 L HN 0.430 nan 8.230 nan 0.000 0.432 7 E N 0.013 120.232 120.200 0.031 0.000 2.401 7 E HA -0.147 4.226 4.350 0.037 0.000 0.199 7 E C 1.510 178.187 176.600 0.128 0.000 1.023 7 E CA 1.045 57.532 56.400 0.145 0.000 0.859 7 E CB -0.170 29.600 29.700 0.117 0.000 0.780 7 E HN 0.661 nan 8.360 nan 0.000 0.523 8 E N -0.722 119.529 120.200 0.083 0.000 2.465 8 E HA 0.219 4.591 4.350 0.037 0.000 0.195 8 E C 0.561 177.223 176.600 0.104 0.000 1.028 8 E CA 0.226 56.673 56.400 0.079 0.000 0.899 8 E CB 0.637 30.362 29.700 0.041 0.000 1.032 8 E HN 0.263 nan 8.360 nan 0.000 0.468 9 G N 1.379 110.260 108.800 0.135 0.000 2.132 9 G HA2 -0.244 3.738 3.960 0.037 0.000 0.234 9 G HA3 -0.244 3.738 3.960 0.037 0.000 0.234 9 G C 0.566 175.558 174.900 0.154 0.000 0.989 9 G CA -0.324 44.875 45.100 0.165 0.000 0.676 9 G HN 0.473 nan 8.290 nan 0.000 0.522 10 G N -0.894 107.952 108.800 0.077 0.000 2.664 10 G HA2 0.519 4.502 3.960 0.037 0.000 0.242 10 G HA3 0.519 4.502 3.960 0.037 0.000 0.242 10 G C 0.627 175.508 174.900 -0.032 0.000 1.225 10 G CA 0.251 45.383 45.100 0.053 0.000 0.849 10 G HN 1.030 nan 8.290 nan 0.000 0.581 11 V N 1.186 121.058 119.914 -0.068 0.000 2.715 11 V HA 0.200 4.342 4.120 0.037 0.000 0.299 11 V C 0.652 176.664 176.094 -0.137 0.000 1.054 11 V CA 0.274 62.487 62.300 -0.145 0.000 1.077 11 V CB 0.840 32.569 31.823 -0.158 0.000 0.972 11 V HN 0.441 nan 8.190 nan 0.000 0.484 12 I N 4.485 124.986 120.570 -0.115 0.000 2.530 12 I HA 0.473 4.666 4.170 0.037 0.000 0.297 12 I C -0.263 175.803 176.117 -0.086 0.000 1.011 12 I CA -0.648 60.591 61.300 -0.102 0.000 1.107 12 I CB 1.870 39.833 38.000 -0.062 0.000 1.285 12 I HN 0.566 nan 8.210 nan 0.000 0.436 13 M N 5.804 125.319 119.600 -0.142 0.000 2.149 13 M HA 0.260 4.763 4.480 0.037 0.000 0.342 13 M C -0.492 175.786 176.300 -0.037 0.000 1.068 13 M CA -0.089 55.054 55.300 -0.262 0.000 0.991 13 M CB 1.226 33.394 32.600 -0.722 0.000 1.596 13 M HN 0.506 nan 8.290 nan 0.000 0.439 14 Q N 4.211 124.014 119.800 0.005 0.000 2.369 14 Q HA 0.458 4.820 4.340 0.037 0.000 0.247 14 Q C -0.308 175.633 176.000 -0.098 0.000 1.083 14 Q CA -0.155 55.569 55.803 -0.132 0.000 0.905 14 Q CB 0.670 29.177 28.738 -0.386 0.000 1.305 14 Q HN 0.916 nan 8.270 nan 0.000 0.465 15 A N 5.721 128.618 122.820 0.127 0.000 2.604 15 A HA 0.336 4.678 4.320 0.037 0.000 0.248 15 A C -0.692 177.177 177.584 0.474 0.000 1.466 15 A CA -0.164 52.116 52.037 0.406 0.000 1.222 15 A CB -0.907 18.407 19.000 0.522 0.000 0.945 15 A HN 0.708 nan 8.150 nan 0.000 0.600 16 F N -3.833 116.076 119.950 -0.067 0.000 2.978 16 F HA 0.649 5.199 4.527 0.038 0.000 0.324 16 F C -1.266 174.415 175.800 -0.199 0.000 1.157 16 F CA -2.021 55.772 58.000 -0.346 0.000 0.879 16 F CB 0.607 39.278 39.000 -0.549 0.000 1.364 16 F HN 0.206 nan 8.300 nan 0.000 0.465 17 Y N -1.797 118.399 120.300 -0.174 0.000 2.725 17 Y HA 0.436 5.009 4.550 0.037 0.000 0.333 17 Y C -1.425 174.612 175.900 0.229 0.000 1.242 17 Y CA -2.509 55.623 58.100 0.053 0.000 1.059 17 Y CB 0.778 39.209 38.460 -0.049 0.000 1.306 17 Y HN 1.026 nan 8.280 nan 0.000 0.454 18 W N 4.556 126.159 121.300 0.505 0.000 2.322 18 W HA 0.173 4.855 4.660 0.037 0.000 0.328 18 W C -0.591 176.075 176.519 0.246 0.000 1.395 18 W CA 1.230 58.794 57.345 0.366 0.000 1.267 18 W CB 0.346 30.019 29.460 0.355 0.000 1.259 18 W HN 0.826 nan 8.180 nan 0.000 0.560 19 D N 3.134 123.142 120.400 -0.654 0.000 2.828 19 D HA -0.198 4.464 4.640 0.037 0.000 0.241 19 D C 0.203 176.268 176.300 -0.392 0.000 1.142 19 D CA 1.055 54.780 54.000 -0.458 0.000 0.755 19 D CB -1.528 39.183 40.800 -0.148 0.000 1.014 19 D HN 0.226 nan 8.370 nan 0.000 0.420 20 V N -2.621 116.819 119.914 -0.790 0.000 3.237 20 V HA 0.411 4.554 4.120 0.037 0.000 0.305 20 V C -1.743 173.999 176.094 -0.588 0.000 1.096 20 V CA -1.338 60.281 62.300 -1.136 0.000 1.130 20 V CB 0.106 30.663 31.823 -2.110 0.000 1.048 20 V HN -0.053 nan 8.190 nan 0.000 0.484 21 P HA 0.167 nan 4.420 nan 0.000 0.261 21 P C 0.519 177.689 177.300 -0.216 0.000 1.173 21 P CA 1.186 64.187 63.100 -0.165 0.000 0.760 21 P CB 0.124 31.803 31.700 -0.035 0.000 0.783 22 G N 2.045 110.707 108.800 -0.231 0.000 2.504 22 G HA2 0.429 4.411 3.960 0.037 0.000 0.257 22 G HA3 0.429 4.411 3.960 0.037 0.000 0.257 22 G C 0.804 175.577 174.900 -0.211 0.000 1.451 22 G CA -0.206 44.719 45.100 -0.292 0.000 1.059 22 G HN 0.794 nan 8.290 nan 0.000 0.550 23 G N -2.605 106.056 108.800 -0.232 0.000 2.176 23 G HA2 0.252 4.235 3.960 0.037 0.000 0.253 23 G HA3 0.252 4.235 3.960 0.037 0.000 0.253 23 G C 1.414 176.238 174.900 -0.127 0.000 0.979 23 G CA 0.959 45.965 45.100 -0.158 0.000 0.641 23 G HN 2.521 nan 8.290 nan 0.000 0.530 24 G N -0.310 108.392 108.800 -0.163 0.000 2.198 24 G HA2 -0.141 3.841 3.960 0.037 0.000 0.257 24 G HA3 -0.141 3.841 3.960 0.037 0.000 0.257 24 G C 0.974 175.843 174.900 -0.052 0.000 1.042 24 G CA 1.026 46.054 45.100 -0.120 0.000 0.791 24 G HN 2.091 nan 8.290 nan 0.000 0.502 25 I N -5.221 115.328 120.570 -0.035 0.000 3.968 25 I HA 0.324 4.516 4.170 0.037 0.000 0.328 25 I C 1.900 178.046 176.117 0.047 0.000 1.290 25 I CA -0.553 60.752 61.300 0.008 0.000 1.163 25 I CB -0.152 37.845 38.000 -0.004 0.000 1.024 25 I HN 0.300 nan 8.210 nan 0.000 0.413 26 W N 2.056 123.238 121.300 -0.198 0.000 2.355 26 W HA -0.163 4.519 4.660 0.037 0.000 0.309 26 W C 1.860 178.346 176.519 -0.055 0.000 1.206 26 W CA 1.556 58.781 57.345 -0.200 0.000 1.284 26 W CB -0.385 28.862 29.460 -0.355 0.000 1.145 26 W HN 0.277 nan 8.180 nan 0.000 0.502 27 W N 0.719 122.054 121.300 0.057 0.000 2.335 27 W HA -0.254 4.428 4.660 0.037 0.000 0.311 27 W C 2.242 178.656 176.519 -0.175 0.000 1.213 27 W CA 0.631 57.928 57.345 -0.079 0.000 1.274 27 W CB -0.790 28.659 29.460 -0.018 0.000 1.148 27 W HN -0.185 nan 8.180 nan 0.000 0.498 28 D N -1.149 119.313 120.400 0.103 0.000 2.117 28 D HA -0.208 4.455 4.640 0.037 0.000 0.198 28 D C 1.639 177.864 176.300 -0.125 0.000 0.982 28 D CA 1.798 55.789 54.000 -0.016 0.000 0.828 28 D CB -0.778 40.022 40.800 0.001 0.000 0.967 28 D HN 0.254 nan 8.370 nan 0.000 0.464 29 H N 0.841 119.745 119.070 -0.277 0.000 2.319 29 H HA -0.096 4.482 4.556 0.037 0.000 0.299 29 H C 1.946 176.959 175.328 -0.526 0.000 1.092 29 H CA 1.341 57.140 56.048 -0.415 0.000 1.302 29 H CB -0.146 29.262 29.762 -0.590 0.000 1.373 29 H HN -0.010 nan 8.280 nan 0.000 0.497 30 I N 0.534 120.696 120.570 -0.680 0.000 2.315 30 I HA -0.173 4.020 4.170 0.037 0.000 0.248 30 I C 2.624 178.402 176.117 -0.566 0.000 1.117 30 I CA 1.076 61.968 61.300 -0.681 0.000 1.404 30 I CB -1.073 36.686 38.000 -0.402 0.000 1.071 30 I HN 0.361 nan 8.210 nan 0.000 0.419 31 R N 1.191 121.474 120.500 -0.360 0.000 2.105 31 R HA -0.170 4.192 4.340 0.037 0.000 0.239 31 R C 2.427 178.516 176.300 -0.353 0.000 1.135 31 R CA 1.980 57.902 56.100 -0.296 0.000 0.967 31 R CB -0.087 30.103 30.300 -0.184 0.000 0.861 31 R HN 0.496 nan 8.270 nan 0.000 0.442 32 S N 0.211 115.687 115.700 -0.374 0.000 2.474 32 S HA -0.041 4.451 4.470 0.037 0.000 0.235 32 S C 1.454 175.775 174.600 -0.464 0.000 0.997 32 S CA 0.706 58.697 58.200 -0.348 0.000 0.949 32 S CB 0.052 63.079 63.200 -0.289 0.000 0.766 32 S HN 0.211 nan 8.310 nan 0.000 0.517 33 K N 0.733 120.709 120.400 -0.706 0.000 2.400 33 K HA 0.250 4.592 4.320 0.037 0.000 0.194 33 K C 1.720 177.731 176.600 -0.983 0.000 1.033 33 K CA 0.022 55.722 56.287 -0.978 0.000 1.021 33 K CB -0.306 31.219 32.500 -1.626 0.000 0.808 33 K HN 0.367 nan 8.250 nan 0.000 0.505 34 I N 1.859 122.001 120.570 -0.714 0.000 2.151 34 I HA -0.206 3.986 4.170 0.037 0.000 0.243 34 I C -0.744 175.047 176.117 -0.544 0.000 1.080 34 I CA 1.373 62.367 61.300 -0.509 0.000 1.339 34 I CB -2.308 35.454 38.000 -0.398 0.000 1.039 34 I HN -0.006 nan 8.210 nan 0.000 0.409 35 P HA -0.181 nan 4.420 nan 0.000 0.215 35 P C 1.749 178.935 177.300 -0.189 0.000 1.153 35 P CA 1.466 64.237 63.100 -0.549 0.000 0.853 35 P CB -0.034 31.491 31.700 -0.292 0.000 0.788 36 E N -1.394 118.713 120.200 -0.156 0.000 2.072 36 E HA -0.189 4.184 4.350 0.037 0.000 0.191 36 E C 1.543 178.258 176.600 0.191 0.000 0.985 36 E CA 1.044 57.454 56.400 0.017 0.000 0.801 36 E CB -0.366 29.342 29.700 0.014 0.000 0.750 36 E HN 0.162 nan 8.360 nan 0.000 0.452 37 W N 0.026 121.269 121.300 -0.095 0.000 2.402 37 W HA -0.147 4.536 4.660 0.039 0.000 0.286 37 W C 2.151 178.596 176.519 -0.124 0.000 1.221 37 W CA 0.574 57.841 57.345 -0.131 0.000 1.257 37 W CB -1.366 27.981 29.460 -0.188 0.000 1.120 37 W HN 0.297 nan 8.180 nan 0.000 0.551 38 Y N 2.013 122.306 120.300 -0.013 0.000 2.145 38 Y HA -0.230 4.343 4.550 0.038 0.000 0.286 38 Y C 2.199 178.067 175.900 -0.054 0.000 1.145 38 Y CA 2.213 60.273 58.100 -0.066 0.000 1.148 38 Y CB -0.468 37.900 38.460 -0.154 0.000 0.981 38 Y HN -0.205 nan 8.280 nan 0.000 0.507 39 E N 0.498 120.645 120.200 -0.088 0.000 2.153 39 E HA -0.161 4.211 4.350 0.037 0.000 0.194 39 E C 2.289 178.819 176.600 -0.116 0.000 0.988 39 E CA 1.092 57.412 56.400 -0.133 0.000 0.811 39 E CB -0.647 29.090 29.700 0.062 0.000 0.746 39 E HN 0.592 nan 8.360 nan 0.000 0.466 40 A N -0.026 122.792 122.820 -0.004 0.000 2.168 40 A HA 0.173 4.516 4.320 0.037 0.000 0.215 40 A C 1.762 179.363 177.584 0.028 0.000 1.152 40 A CA 1.347 53.439 52.037 0.091 0.000 0.716 40 A CB -0.246 18.873 19.000 0.199 0.000 0.794 40 A HN 0.310 nan 8.150 nan 0.000 0.465 41 G N -1.361 107.315 108.800 -0.206 0.000 2.141 41 G HA2 -0.166 3.816 3.960 0.037 0.000 0.231 41 G HA3 -0.166 3.816 3.960 0.037 0.000 0.231 41 G C 0.019 174.852 174.900 -0.112 0.000 0.984 41 G CA -0.023 44.928 45.100 -0.247 0.000 0.660 41 G HN 0.292 nan 8.290 nan 0.000 0.525 42 I N 2.256 122.745 120.570 -0.135 0.000 2.618 42 I HA 0.164 4.357 4.170 0.037 0.000 0.284 42 I C 1.850 177.921 176.117 -0.078 0.000 1.146 42 I CA 1.286 62.499 61.300 -0.145 0.000 1.425 42 I CB 1.183 39.052 38.000 -0.219 0.000 1.383 42 I HN 0.388 nan 8.210 nan 0.000 0.562 43 S N 4.669 120.322 115.700 -0.078 0.000 2.492 43 S HA 0.422 4.915 4.470 0.037 0.000 0.218 43 S C 0.548 175.108 174.600 -0.067 0.000 1.016 43 S CA 0.286 58.453 58.200 -0.055 0.000 0.916 43 S CB 0.509 63.673 63.200 -0.061 0.000 0.791 43 S HN 0.802 nan 8.310 nan 0.000 0.513 44 A N 1.050 123.814 122.820 -0.093 0.000 2.612 44 A HA 0.692 5.035 4.320 0.037 0.000 0.293 44 A C -1.207 176.358 177.584 -0.032 0.000 1.075 44 A CA -1.000 50.986 52.037 -0.086 0.000 0.680 44 A CB 0.834 19.700 19.000 -0.223 0.000 1.279 44 A HN 0.861 nan 8.150 nan 0.000 0.411 45 I N -2.240 118.360 120.570 0.050 0.000 2.465 45 I HA 0.752 4.945 4.170 0.037 0.000 0.291 45 I C -1.054 175.222 176.117 0.266 0.000 1.014 45 I CA -0.626 60.764 61.300 0.150 0.000 1.093 45 I CB 1.800 39.936 38.000 0.227 0.000 1.267 45 I HN 0.782 nan 8.210 nan 0.000 0.431 46 W N 8.645 130.026 121.300 0.135 0.000 2.314 46 W HA 0.672 5.354 4.660 0.037 0.000 0.310 46 W C -1.842 174.889 176.519 0.353 0.000 1.075 46 W CA -1.515 55.963 57.345 0.221 0.000 1.253 46 W CB 0.725 30.332 29.460 0.246 0.000 1.238 46 W HN 0.525 nan 8.180 nan 0.000 0.440 47 L N 9.132 130.679 121.223 0.541 0.000 2.360 47 L HA 0.519 4.882 4.340 0.037 0.000 0.271 47 L C -1.398 175.412 176.870 -0.100 0.000 1.057 47 L CA -2.243 52.752 54.840 0.259 0.000 0.803 47 L CB 1.386 43.640 42.059 0.324 0.000 1.207 47 L HN 0.286 nan 8.230 nan 0.000 0.445 48 P HA 0.169 nan 4.420 nan 0.000 0.272 48 P C -2.664 174.316 177.300 -0.533 0.000 1.240 48 P CA -1.715 60.561 63.100 -1.374 0.000 0.791 48 P CB -0.403 29.990 31.700 -2.178 0.000 0.978 49 P HA 0.006 nan 4.420 nan 0.000 0.260 49 P C -1.616 175.713 177.300 0.048 0.000 1.185 49 P CA -0.499 62.490 63.100 -0.185 0.000 0.763 49 P CB -0.532 30.950 31.700 -0.364 0.000 0.776 50 P HA 0.011 nan 4.420 nan 0.000 0.251 50 P C -0.185 177.312 177.300 0.328 0.000 1.223 50 P CA 0.536 63.861 63.100 0.376 0.000 0.796 50 P CB 0.579 32.440 31.700 0.268 0.000 1.068 51 S N 0.684 116.518 115.700 0.224 0.000 2.617 51 S HA 0.263 4.755 4.470 0.037 0.000 0.269 51 S C 0.286 174.942 174.600 0.093 0.000 1.292 51 S CA -0.394 57.901 58.200 0.159 0.000 1.010 51 S CB 0.575 63.799 63.200 0.040 0.000 0.944 51 S HN -0.088 nan 8.310 nan 0.000 0.536 52 K N 1.642 122.102 120.400 0.099 0.000 2.412 52 K HA 0.339 4.681 4.320 0.037 0.000 0.284 52 K C 0.327 176.954 176.600 0.046 0.000 1.046 52 K CA 0.132 56.467 56.287 0.081 0.000 0.999 52 K CB -0.306 32.284 32.500 0.151 0.000 0.941 52 K HN 0.655 nan 8.250 nan 0.000 0.474 53 G N 3.404 112.203 108.800 -0.002 0.000 2.491 53 G HA2 0.212 4.195 3.960 0.037 0.000 0.327 53 G HA3 0.212 4.195 3.960 0.037 0.000 0.327 53 G C 0.711 175.598 174.900 -0.021 0.000 1.189 53 G CA -0.630 44.465 45.100 -0.010 0.000 0.956 53 G HN 0.839 nan 8.290 nan 0.000 0.491 54 M N 0.838 120.421 119.600 -0.029 0.000 2.106 54 M HA -0.141 4.362 4.480 0.037 0.000 0.259 54 M C 2.018 178.253 176.300 -0.109 0.000 1.068 54 M CA 2.386 57.622 55.300 -0.106 0.000 1.100 54 M CB -0.149 32.401 32.600 -0.083 0.000 1.351 54 M HN 0.506 nan 8.290 nan 0.000 0.404 55 S N -0.338 115.336 115.700 -0.043 0.000 2.743 55 S HA 0.358 4.850 4.470 0.037 0.000 0.230 55 S C 1.267 175.870 174.600 0.005 0.000 0.950 55 S CA -0.024 58.170 58.200 -0.010 0.000 0.976 55 S CB -0.977 62.250 63.200 0.045 0.000 0.779 55 S HN 0.853 nan 8.310 nan 0.000 0.487 56 G N 2.419 111.179 108.800 -0.067 0.000 2.702 56 G HA2 -0.391 3.591 3.960 0.037 0.000 0.342 56 G HA3 -0.391 3.591 3.960 0.037 0.000 0.342 56 G C 1.128 175.942 174.900 -0.142 0.000 1.258 56 G CA 0.408 45.447 45.100 -0.103 0.000 0.990 56 G HN 1.146 nan 8.290 nan 0.000 0.548 57 G N -1.422 107.277 108.800 -0.168 0.000 2.498 57 G HA2 0.067 4.049 3.960 0.037 0.000 0.219 57 G HA3 0.067 4.049 3.960 0.037 0.000 0.219 57 G C 1.445 176.083 174.900 -0.437 0.000 1.119 57 G CA 1.667 46.574 45.100 -0.322 0.000 0.766 57 G HN 0.648 nan 8.290 nan 0.000 0.552 58 Y N 0.421 120.596 120.300 -0.208 0.000 2.500 58 Y HA 0.309 4.881 4.550 0.037 0.000 0.270 58 Y C 1.916 177.669 175.900 -0.244 0.000 1.134 58 Y CA -0.173 57.805 58.100 -0.203 0.000 1.293 58 Y CB 0.201 38.592 38.460 -0.116 0.000 1.063 58 Y HN 0.121 nan 8.280 nan 0.000 0.534 59 S N 0.552 116.183 115.700 -0.116 0.000 2.549 59 S HA 0.006 4.499 4.470 0.037 0.000 0.286 59 S C 1.131 175.529 174.600 -0.337 0.000 1.314 59 S CA -0.288 57.825 58.200 -0.145 0.000 1.062 59 S CB 0.404 63.537 63.200 -0.111 0.000 0.865 59 S HN 0.244 nan 8.310 nan 0.000 0.498 60 M N 3.984 123.460 119.600 -0.208 0.000 2.495 60 M HA 0.198 4.701 4.480 0.037 0.000 0.237 60 M C 1.678 177.976 176.300 -0.004 0.000 1.131 60 M CA 0.951 56.126 55.300 -0.208 0.000 1.032 60 M CB -0.749 31.593 32.600 -0.430 0.000 1.513 60 M HN 1.102 nan 8.290 nan 0.000 0.488 61 G N -0.365 108.406 108.800 -0.048 0.000 2.194 61 G HA2 -0.301 3.682 3.960 0.037 0.000 0.236 61 G HA3 -0.301 3.682 3.960 0.037 0.000 0.236 61 G C 0.416 175.198 174.900 -0.197 0.000 0.987 61 G CA -0.092 44.941 45.100 -0.112 0.000 0.635 61 G HN 0.476 nan 8.290 nan 0.000 0.520 62 Y N 1.958 122.389 120.300 0.218 0.000 2.462 62 Y HA 0.314 4.887 4.550 0.037 0.000 0.293 62 Y C 1.113 177.189 175.900 0.294 0.000 1.195 62 Y CA 0.468 58.744 58.100 0.293 0.000 1.276 62 Y CB 0.534 39.249 38.460 0.425 0.000 1.082 62 Y HN 0.403 nan 8.280 nan 0.000 0.514 63 D N -1.236 119.283 120.400 0.198 0.000 2.938 63 D HA 0.132 4.794 4.640 0.037 0.000 0.369 63 D C -3.140 173.102 176.300 -0.097 0.000 1.301 63 D CA -1.958 52.015 54.000 -0.045 0.000 0.805 63 D CB 0.205 40.968 40.800 -0.063 0.000 1.161 63 D HN 0.032 nan 8.370 nan 0.000 0.474 64 P HA -0.096 nan 4.420 nan 0.000 0.262 64 P C -0.281 176.865 177.300 -0.257 0.000 1.182 64 P CA -0.074 62.844 63.100 -0.302 0.000 0.761 64 P CB 1.104 32.440 31.700 -0.608 0.000 0.795 65 Y N 3.190 123.320 120.300 -0.283 0.000 2.439 65 Y HA 0.252 4.824 4.550 0.037 0.000 0.281 65 Y C 0.300 176.114 175.900 -0.143 0.000 1.145 65 Y CA 0.562 58.611 58.100 -0.084 0.000 1.252 65 Y CB 0.088 38.545 38.460 -0.005 0.000 1.271 65 Y HN 0.203 nan 8.280 nan 0.000 0.516 66 D N -0.071 120.145 120.400 -0.308 0.000 2.461 66 D HA 0.110 4.772 4.640 0.037 0.000 0.240 66 D C 0.119 176.336 176.300 -0.138 0.000 1.094 66 D CA -0.420 53.408 54.000 -0.288 0.000 0.868 66 D CB 0.243 40.972 40.800 -0.119 0.000 1.062 66 D HN 0.294 nan 8.370 nan 0.000 0.530 67 Y N 1.927 122.136 120.300 -0.151 0.000 2.207 67 Y HA -0.158 4.415 4.550 0.037 0.000 0.287 67 Y C 1.494 177.299 175.900 -0.157 0.000 1.156 67 Y CA 1.030 58.911 58.100 -0.365 0.000 1.182 67 Y CB -0.145 37.818 38.460 -0.829 0.000 0.979 67 Y HN 0.405 nan 8.280 nan 0.000 0.521 68 F N -0.450 119.667 119.950 0.277 0.000 2.693 68 F HA 0.103 4.652 4.527 0.038 0.000 0.303 68 F C 0.208 176.270 175.800 0.437 0.000 1.143 68 F CA -0.098 58.122 58.000 0.368 0.000 1.389 68 F CB 0.029 39.094 39.000 0.108 0.000 1.060 68 F HN -0.114 nan 8.300 nan 0.000 0.535 69 D N 0.882 121.574 120.400 0.487 0.000 2.464 69 D HA 0.242 4.904 4.640 0.037 0.000 0.243 69 D C 0.090 176.612 176.300 0.370 0.000 1.104 69 D CA -0.144 54.160 54.000 0.507 0.000 0.883 69 D CB 0.599 41.669 40.800 0.449 0.000 1.050 69 D HN 0.175 nan 8.370 nan 0.000 0.524 70 L N 2.990 124.429 121.223 0.361 0.000 2.783 70 L HA 0.405 4.767 4.340 0.037 0.000 0.236 70 L C 1.121 178.139 176.870 0.247 0.000 1.225 70 L CA -0.102 54.905 54.840 0.278 0.000 1.026 70 L CB -0.068 42.109 42.059 0.198 0.000 1.314 70 L HN 0.696 nan 8.230 nan 0.000 0.489 71 G N 1.155 110.084 108.800 0.214 0.000 2.309 71 G HA2 -0.179 3.804 3.960 0.037 0.000 0.183 71 G HA3 -0.179 3.804 3.960 0.037 0.000 0.183 71 G C 0.305 175.260 174.900 0.092 0.000 1.063 71 G CA 0.164 45.360 45.100 0.160 0.000 0.768 71 G HN 0.667 nan 8.290 nan 0.000 0.490 72 E N -1.428 118.796 120.200 0.041 0.000 2.571 72 E HA 0.317 4.690 4.350 0.037 0.000 0.222 72 E C -0.031 176.387 176.600 -0.303 0.000 0.904 72 E CA -0.193 56.102 56.400 -0.174 0.000 1.157 72 E CB 0.760 30.261 29.700 -0.332 0.000 1.158 72 E HN 0.529 nan 8.360 nan 0.000 0.540 73 Y N 0.230 120.607 120.300 0.129 0.000 2.499 73 Y HA 0.353 4.926 4.550 0.037 0.000 0.347 73 Y C -0.827 175.148 175.900 0.125 0.000 0.987 73 Y CA -1.699 56.482 58.100 0.136 0.000 1.044 73 Y CB 1.151 39.692 38.460 0.135 0.000 1.245 73 Y HN -0.028 nan 8.280 nan 0.000 0.461 74 Y N 3.315 123.749 120.300 0.223 0.000 2.537 74 Y HA 0.323 4.895 4.550 0.038 0.000 0.339 74 Y C -0.292 175.692 175.900 0.140 0.000 1.066 74 Y CA 0.274 58.456 58.100 0.136 0.000 1.357 74 Y CB 0.150 38.666 38.460 0.094 0.000 1.175 74 Y HN 0.644 nan 8.280 nan 0.000 0.525 75 Q N 4.513 124.097 119.800 -0.359 0.000 2.386 75 Q HA 0.259 4.622 4.340 0.037 0.000 0.274 75 Q C -0.889 174.913 176.000 -0.331 0.000 1.011 75 Q CA -1.004 54.686 55.803 -0.188 0.000 0.867 75 Q CB 1.399 30.179 28.738 0.069 0.000 1.409 75 Q HN 0.582 nan 8.270 nan 0.000 0.395 76 K N 0.705 120.929 120.400 -0.294 0.000 3.071 76 K HA -0.234 4.108 4.320 0.037 0.000 0.265 76 K C 0.371 176.807 176.600 -0.273 0.000 1.060 76 K CA 1.175 57.297 56.287 -0.274 0.000 0.767 76 K CB -1.966 30.378 32.500 -0.261 0.000 1.241 76 K HN 1.181 nan 8.250 nan 0.000 0.486 77 G N -1.258 107.313 108.800 -0.382 0.000 2.148 77 G HA2 -0.335 3.647 3.960 0.037 0.000 0.254 77 G HA3 -0.335 3.647 3.960 0.037 0.000 0.254 77 G C 0.126 174.784 174.900 -0.403 0.000 0.981 77 G CA 1.250 46.181 45.100 -0.281 0.000 0.670 77 G HN 0.921 nan 8.290 nan 0.000 0.528 78 T N -2.652 111.473 114.554 -0.715 0.000 2.886 78 T HA 0.489 4.862 4.350 0.037 0.000 0.330 78 T C 1.020 175.548 174.700 -0.285 0.000 1.488 78 T CA 0.410 62.296 62.100 -0.358 0.000 1.054 78 T CB 1.520 70.280 68.868 -0.180 0.000 1.348 78 T HN 0.500 nan 8.240 nan 0.000 0.489 79 V N 1.898 121.802 119.914 -0.018 0.000 2.341 79 V HA 0.211 4.353 4.120 0.037 0.000 0.240 79 V C 1.231 177.349 176.094 0.039 0.000 1.035 79 V CA 1.071 63.412 62.300 0.069 0.000 1.033 79 V CB -0.373 31.532 31.823 0.137 0.000 0.678 79 V HN 0.786 nan 8.190 nan 0.000 0.464 80 E N 0.818 121.032 120.200 0.024 0.000 2.374 80 E HA 0.284 4.656 4.350 0.037 0.000 0.260 80 E C 0.218 176.801 176.600 -0.028 0.000 1.101 80 E CA 0.109 56.526 56.400 0.028 0.000 0.907 80 E CB 0.791 30.503 29.700 0.020 0.000 1.014 80 E HN 0.569 nan 8.360 nan 0.000 0.427 81 T N -1.363 113.189 114.554 -0.004 0.000 2.729 81 T HA 0.082 4.454 4.350 0.037 0.000 0.298 81 T C 1.153 175.669 174.700 -0.307 0.000 1.013 81 T CA -0.517 61.516 62.100 -0.112 0.000 0.957 81 T CB 0.875 69.743 68.868 -0.000 0.000 1.130 81 T HN 0.577 nan 8.240 nan 0.000 0.526 82 R N -0.672 119.472 120.500 -0.593 0.000 2.120 82 R HA -0.049 4.313 4.340 0.037 0.000 0.234 82 R C 1.894 177.723 176.300 -0.784 0.000 1.123 82 R CA 1.494 57.133 56.100 -0.769 0.000 0.975 82 R CB -0.499 29.165 30.300 -1.060 0.000 0.866 82 R HN 0.769 nan 8.270 nan 0.000 0.446 83 F N -0.739 118.920 119.950 -0.486 0.000 2.416 83 F HA 0.292 4.842 4.527 0.038 0.000 0.296 83 F C 1.439 176.777 175.800 -0.770 0.000 1.099 83 F CA 0.385 57.889 58.000 -0.826 0.000 1.427 83 F CB 0.384 38.431 39.000 -1.589 0.000 1.079 83 F HN 0.278 nan 8.300 nan 0.000 0.536 84 G N -0.327 108.351 108.800 -0.203 0.000 2.350 84 G HA2 0.256 4.238 3.960 0.037 0.000 0.276 84 G HA3 0.256 4.238 3.960 0.037 0.000 0.276 84 G C -1.215 173.876 174.900 0.319 0.000 1.313 84 G CA -0.485 44.688 45.100 0.121 0.000 0.903 84 G HN 0.226 nan 8.290 nan 0.000 0.490 85 S N -0.574 115.316 115.700 0.317 0.000 2.707 85 S HA 0.539 5.031 4.470 0.037 0.000 0.276 85 S C 1.391 176.109 174.600 0.196 0.000 1.179 85 S CA 0.483 58.808 58.200 0.208 0.000 0.992 85 S CB 2.028 65.295 63.200 0.111 0.000 1.030 85 S HN 1.009 nan 8.310 nan 0.000 0.554 86 K N 0.597 121.058 120.400 0.101 0.000 2.026 86 K HA -0.204 4.138 4.320 0.037 0.000 0.208 86 K C 2.106 178.673 176.600 -0.056 0.000 1.048 86 K CA 1.825 58.126 56.287 0.025 0.000 0.929 86 K CB -0.476 32.052 32.500 0.047 0.000 0.713 86 K HN 0.856 nan 8.250 nan 0.000 0.439 87 E N 0.632 120.817 120.200 -0.024 0.000 2.118 87 E HA -0.241 4.132 4.350 0.037 0.000 0.195 87 E C 1.636 178.189 176.600 -0.078 0.000 0.992 87 E CA 1.582 57.952 56.400 -0.051 0.000 0.804 87 E CB 0.039 29.725 29.700 -0.023 0.000 0.741 87 E HN 0.412 nan 8.360 nan 0.000 0.458 88 E N 0.127 120.314 120.200 -0.022 0.000 2.110 88 E HA -0.194 4.179 4.350 0.037 0.000 0.193 88 E C 2.081 178.580 176.600 -0.170 0.000 0.988 88 E CA 1.057 57.457 56.400 0.000 0.000 0.804 88 E CB -0.105 29.704 29.700 0.181 0.000 0.745 88 E HN 0.245 nan 8.360 nan 0.000 0.458 89 L N 0.394 121.365 121.223 -0.419 0.000 2.027 89 L HA -0.140 4.223 4.340 0.037 0.000 0.206 89 L C 2.144 178.666 176.870 -0.580 0.000 1.074 89 L CA 1.408 55.715 54.840 -0.888 0.000 0.745 89 L CB -0.394 41.016 42.059 -1.082 0.000 0.898 89 L HN -0.042 nan 8.230 nan 0.000 0.433 90 V N -0.138 119.539 119.914 -0.394 0.000 2.332 90 V HA -0.295 3.847 4.120 0.037 0.000 0.248 90 V C 2.802 178.719 176.094 -0.294 0.000 1.055 90 V CA 2.127 64.227 62.300 -0.333 0.000 1.038 90 V CB -0.696 31.000 31.823 -0.211 0.000 0.651 90 V HN 0.455 nan 8.190 nan 0.000 0.450 91 R N -0.633 119.732 120.500 -0.225 0.000 2.096 91 R HA -0.143 4.219 4.340 0.037 0.000 0.235 91 R C 2.152 178.327 176.300 -0.209 0.000 1.127 91 R CA 1.353 57.347 56.100 -0.177 0.000 0.968 91 R CB -0.402 29.827 30.300 -0.119 0.000 0.861 91 R HN 0.456 nan 8.270 nan 0.000 0.440 92 L N 0.681 121.750 121.223 -0.257 0.000 2.017 92 L HA -0.106 4.256 4.340 0.037 0.000 0.208 92 L C 1.766 178.441 176.870 -0.325 0.000 1.073 92 L CA 1.756 56.439 54.840 -0.263 0.000 0.745 92 L CB -0.369 41.522 42.059 -0.280 0.000 0.894 92 L HN 0.193 nan 8.230 nan 0.000 0.432 93 I N -0.758 119.535 120.570 -0.461 0.000 2.286 93 I HA -0.312 3.881 4.170 0.037 0.000 0.248 93 I C 2.530 178.290 176.117 -0.594 0.000 1.115 93 I CA 1.286 62.214 61.300 -0.619 0.000 1.392 93 I CB -0.374 37.153 38.000 -0.790 0.000 1.065 93 I HN 0.429 nan 8.210 nan 0.000 0.418 94 Q N 0.055 119.622 119.800 -0.389 0.000 2.124 94 Q HA -0.167 4.195 4.340 0.037 0.000 0.202 94 Q C 2.211 178.128 176.000 -0.138 0.000 0.977 94 Q CA 2.016 57.676 55.803 -0.239 0.000 0.850 94 Q CB -0.238 28.401 28.738 -0.165 0.000 0.901 94 Q HN 0.486 nan 8.270 nan 0.000 0.429 95 T N 0.791 115.270 114.554 -0.126 0.000 2.821 95 T HA -0.103 4.269 4.350 0.037 0.000 0.267 95 T C 1.915 176.661 174.700 0.077 0.000 1.046 95 T CA 1.105 63.195 62.100 -0.016 0.000 1.139 95 T CB -0.223 68.615 68.868 -0.050 0.000 0.871 95 T HN 0.379 nan 8.240 nan 0.000 0.454 96 A N 1.220 124.019 122.820 -0.035 0.000 1.902 96 A HA -0.154 4.189 4.320 0.037 0.000 0.217 96 A C 1.952 179.637 177.584 0.169 0.000 1.181 96 A CA 1.502 53.564 52.037 0.043 0.000 0.623 96 A CB -0.934 18.035 19.000 -0.052 0.000 0.818 96 A HN 0.685 nan 8.150 nan 0.000 0.443 97 H N -0.926 118.122 119.070 -0.037 0.000 2.423 97 H HA 0.021 4.599 4.556 0.037 0.000 0.297 97 H C 2.426 177.716 175.328 -0.064 0.000 1.075 97 H CA 0.456 56.473 56.048 -0.051 0.000 1.342 97 H CB 0.054 29.765 29.762 -0.084 0.000 1.395 97 H HN 0.576 nan 8.280 nan 0.000 0.530 98 A N 0.619 123.463 122.820 0.039 0.000 2.019 98 A HA -0.182 4.161 4.320 0.037 0.000 0.219 98 A C 1.175 178.572 177.584 -0.313 0.000 1.164 98 A CA 1.217 53.164 52.037 -0.150 0.000 0.644 98 A CB -0.520 18.350 19.000 -0.216 0.000 0.805 98 A HN 0.426 nan 8.150 nan 0.000 0.449 99 Y N -0.875 119.345 120.300 -0.134 0.000 2.524 99 Y HA 0.374 4.947 4.550 0.037 0.000 0.266 99 Y C 1.688 177.553 175.900 -0.059 0.000 1.180 99 Y CA 0.082 58.033 58.100 -0.247 0.000 1.244 99 Y CB 0.036 38.334 38.460 -0.269 0.000 1.125 99 Y HN 0.406 nan 8.280 nan 0.000 0.524 100 G N 1.124 109.973 108.800 0.082 0.000 2.179 100 G HA2 -0.313 3.669 3.960 0.037 0.000 0.257 100 G HA3 -0.313 3.669 3.960 0.037 0.000 0.257 100 G C 0.035 175.000 174.900 0.108 0.000 1.010 100 G CA 0.139 45.283 45.100 0.074 0.000 0.736 100 G HN 0.366 nan 8.290 nan 0.000 0.513 101 I N 0.734 121.399 120.570 0.159 0.000 2.353 101 I HA 0.289 4.482 4.170 0.037 0.000 0.293 101 I C 0.802 176.994 176.117 0.125 0.000 0.992 101 I CA -0.688 60.690 61.300 0.130 0.000 1.268 101 I CB 1.095 39.187 38.000 0.153 0.000 1.387 101 I HN -0.059 nan 8.210 nan 0.000 0.478 102 K N 5.009 125.435 120.400 0.042 0.000 2.126 102 K HA 0.563 4.906 4.320 0.037 0.000 0.257 102 K C -0.839 175.781 176.600 0.033 0.000 1.007 102 K CA -0.629 55.678 56.287 0.032 0.000 0.928 102 K CB 1.903 34.365 32.500 -0.064 0.000 1.013 102 K HN 0.279 nan 8.250 nan 0.000 0.473 103 V N 3.180 123.121 119.914 0.045 0.000 2.487 103 V HA 0.389 4.531 4.120 0.037 0.000 0.298 103 V C -0.138 176.027 176.094 0.118 0.000 1.028 103 V CA -0.836 61.477 62.300 0.022 0.000 0.860 103 V CB 1.402 33.104 31.823 -0.201 0.000 0.991 103 V HN 0.580 nan 8.190 nan 0.000 0.427 104 I N 3.798 124.479 120.570 0.184 0.000 2.354 104 I HA 0.659 4.851 4.170 0.037 0.000 0.292 104 I C 0.569 176.821 176.117 0.225 0.000 0.989 104 I CA -0.399 60.990 61.300 0.148 0.000 1.188 104 I CB 1.723 39.783 38.000 0.100 0.000 1.342 104 I HN 0.710 nan 8.210 nan 0.000 0.457 105 A N 4.915 127.661 122.820 -0.124 0.000 2.328 105 A HA 0.256 4.598 4.320 0.037 0.000 0.284 105 A C -0.356 177.115 177.584 -0.187 0.000 1.160 105 A CA -0.440 51.283 52.037 -0.524 0.000 0.818 105 A CB 0.377 18.659 19.000 -1.196 0.000 1.087 105 A HN 0.682 nan 8.150 nan 0.000 0.504 106 D N 2.951 123.326 120.400 -0.042 0.000 2.393 106 D HA 0.305 4.968 4.640 0.037 0.000 0.232 106 D C -0.611 175.690 176.300 0.002 0.000 1.192 106 D CA 0.126 54.186 54.000 0.101 0.000 0.882 106 D CB 0.824 41.818 40.800 0.323 0.000 1.038 106 D HN 0.149 nan 8.370 nan 0.000 0.499 107 V N 4.644 124.500 119.914 -0.096 0.000 2.368 107 V HA 0.138 4.281 4.120 0.037 0.000 0.266 107 V C 0.538 176.716 176.094 0.140 0.000 1.045 107 V CA -0.674 61.598 62.300 -0.048 0.000 0.899 107 V CB 1.420 32.943 31.823 -0.500 0.000 1.006 107 V HN 0.267 nan 8.190 nan 0.000 0.470 108 V N 7.519 127.580 119.914 0.243 0.000 2.259 108 V HA 0.319 4.461 4.120 0.037 0.000 0.267 108 V C 0.709 176.947 176.094 0.240 0.000 1.051 108 V CA -0.034 62.406 62.300 0.233 0.000 0.830 108 V CB 0.636 32.555 31.823 0.160 0.000 1.080 108 V HN 0.883 nan 8.190 nan 0.000 0.467 109 I N 0.154 120.853 120.570 0.216 0.000 4.050 109 I HA 0.331 4.523 4.170 0.037 0.000 0.327 109 I C 1.395 177.636 176.117 0.208 0.000 1.473 109 I CA 0.138 61.550 61.300 0.185 0.000 1.124 109 I CB 0.111 38.198 38.000 0.145 0.000 1.129 109 I HN 0.480 nan 8.210 nan 0.000 0.428 110 N N 2.083 120.944 118.700 0.268 0.000 2.290 110 N HA -0.084 4.678 4.740 0.037 0.000 0.179 110 N C 0.228 176.045 175.510 0.511 0.000 1.016 110 N CA 0.941 54.302 53.050 0.518 0.000 0.871 110 N CB 0.253 39.224 38.487 0.808 0.000 0.987 110 N HN 0.666 nan 8.380 nan 0.000 0.431 111 H N -1.819 117.533 119.070 0.469 0.000 2.960 111 H HA 0.581 5.160 4.556 0.037 0.000 0.338 111 H C -0.991 174.524 175.328 0.311 0.000 1.261 111 H CA -0.875 55.439 56.048 0.443 0.000 1.136 111 H CB 1.597 31.694 29.762 0.558 0.000 1.875 111 H HN -0.081 nan 8.280 nan 0.000 0.550 112 R N 0.218 120.930 120.500 0.354 0.000 2.836 112 R HA 0.761 5.123 4.340 0.037 0.000 0.269 112 R C -1.832 174.535 176.300 0.112 0.000 1.010 112 R CA -0.610 55.549 56.100 0.098 0.000 0.930 112 R CB 2.662 32.918 30.300 -0.073 0.000 1.218 112 R HN 0.927 nan 8.270 nan 0.000 0.473 113 A N -0.157 122.736 122.820 0.122 0.000 2.606 113 A HA 0.620 4.962 4.320 0.037 0.000 0.293 113 A C 0.023 177.801 177.584 0.323 0.000 1.082 113 A CA -0.177 51.920 52.037 0.101 0.000 0.685 113 A CB 1.565 20.280 19.000 -0.476 0.000 1.284 113 A HN 1.144 nan 8.150 nan 0.000 0.408 114 G N -0.538 108.329 108.800 0.113 0.000 2.141 114 G HA2 0.173 4.155 3.960 0.037 0.000 0.231 114 G HA3 0.173 4.155 3.960 0.037 0.000 0.231 114 G C 0.919 175.738 174.900 -0.134 0.000 0.984 114 G CA 0.485 45.558 45.100 -0.046 0.000 0.660 114 G HN 2.054 nan 8.290 nan 0.000 0.525 115 G N -0.621 107.935 108.800 -0.407 0.000 2.572 115 G HA2 0.482 4.465 3.960 0.037 0.000 0.261 115 G HA3 0.482 4.465 3.960 0.037 0.000 0.261 115 G C -0.175 174.642 174.900 -0.139 0.000 1.197 115 G CA -0.040 44.529 45.100 -0.886 0.000 0.870 115 G HN 0.203 nan 8.290 nan 0.000 0.548 116 D N -0.811 119.529 120.400 -0.100 0.000 2.358 116 D HA 0.156 4.818 4.640 0.037 0.000 0.244 116 D C 0.333 176.671 176.300 0.064 0.000 1.163 116 D CA -0.295 53.764 54.000 0.097 0.000 0.945 116 D CB 1.775 42.601 40.800 0.044 0.000 1.152 116 D HN 0.054 nan 8.370 nan 0.000 0.451 117 L N 1.348 122.535 121.223 -0.060 0.000 2.456 117 L HA 0.131 4.493 4.340 0.037 0.000 0.272 117 L C 0.160 176.971 176.870 -0.098 0.000 1.189 117 L CA 0.758 55.355 54.840 -0.405 0.000 0.846 117 L CB 0.214 41.908 42.059 -0.609 0.000 1.111 117 L HN 0.445 nan 8.230 nan 0.000 0.475 118 E N 5.180 125.362 120.200 -0.030 0.000 2.363 118 E HA 0.083 4.455 4.350 0.037 0.000 0.281 118 E C -1.717 174.945 176.600 0.104 0.000 0.953 118 E CA -0.813 55.660 56.400 0.123 0.000 0.778 118 E CB 0.653 30.431 29.700 0.131 0.000 1.220 118 E HN 0.688 nan 8.360 nan 0.000 0.431 119 W N 5.701 126.954 121.300 -0.078 0.000 2.308 119 W HA 0.177 4.859 4.660 0.038 0.000 0.324 119 W C -0.880 175.429 176.519 -0.351 0.000 1.387 119 W CA 0.011 57.134 57.345 -0.369 0.000 1.250 119 W CB 0.799 30.018 29.460 -0.402 0.000 1.257 119 W HN 0.506 nan 8.180 nan 0.000 0.554 120 N N 7.619 125.555 118.700 -1.275 0.000 2.501 120 N HA 0.199 4.962 4.740 0.037 0.000 0.245 120 N C -1.953 172.815 175.510 -1.237 0.000 0.974 120 N CA -1.830 50.587 53.050 -1.054 0.000 0.941 120 N CB 1.770 39.920 38.487 -0.561 0.000 1.122 120 N HN 0.144 nan 8.380 nan 0.000 0.507 121 P HA 0.004 nan 4.420 nan 0.000 0.222 121 P C 0.477 177.425 177.300 -0.586 0.000 1.147 121 P CA 1.079 63.832 63.100 -0.579 0.000 0.790 121 P CB 0.099 31.496 31.700 -0.504 0.000 0.780 122 F N -2.396 117.389 119.950 -0.276 0.000 2.714 122 F HA 0.029 4.579 4.527 0.038 0.000 0.294 122 F C 1.982 177.700 175.800 -0.137 0.000 1.120 122 F CA 0.477 58.407 58.000 -0.116 0.000 1.398 122 F CB -0.407 38.593 39.000 0.001 0.000 1.120 122 F HN -0.302 nan 8.300 nan 0.000 0.589 123 V N -0.918 118.926 119.914 -0.117 0.000 3.125 123 V HA 0.262 4.405 4.120 0.037 0.000 0.249 123 V C 1.753 177.697 176.094 -0.251 0.000 1.113 123 V CA 0.952 63.165 62.300 -0.145 0.000 1.106 123 V CB -0.469 31.250 31.823 -0.172 0.000 0.768 123 V HN 0.432 nan 8.190 nan 0.000 0.468 124 G N 0.974 109.490 108.800 -0.473 0.000 2.160 124 G HA2 -0.204 3.778 3.960 0.037 0.000 0.244 124 G HA3 -0.204 3.778 3.960 0.037 0.000 0.244 124 G C -0.219 174.332 174.900 -0.581 0.000 1.022 124 G CA 0.574 45.423 45.100 -0.417 0.000 0.741 124 G HN 0.529 nan 8.290 nan 0.000 0.508 125 D N -1.962 117.801 120.400 -1.061 0.000 2.738 125 D HA 0.443 5.105 4.640 0.037 0.000 0.308 125 D C -0.720 175.092 176.300 -0.812 0.000 1.311 125 D CA -0.650 52.937 54.000 -0.689 0.000 0.799 125 D CB 0.418 41.095 40.800 -0.203 0.000 1.332 125 D HN -0.028 nan 8.370 nan 0.000 0.441 126 Y N 0.366 120.504 120.300 -0.270 0.000 2.309 126 Y HA 0.441 5.013 4.550 0.037 0.000 0.327 126 Y C 1.056 176.742 175.900 -0.357 0.000 1.172 126 Y CA 0.017 57.955 58.100 -0.270 0.000 1.280 126 Y CB 1.334 39.669 38.460 -0.208 0.000 1.234 126 Y HN 0.126 nan 8.280 nan 0.000 0.512 127 T N -2.145 112.273 114.554 -0.225 0.000 2.906 127 T HA 0.338 4.710 4.350 0.037 0.000 0.295 127 T C -1.064 173.463 174.700 -0.287 0.000 1.061 127 T CA -1.150 60.813 62.100 -0.229 0.000 1.000 127 T CB 0.834 69.661 68.868 -0.070 0.000 1.103 127 T HN 0.545 nan 8.240 nan 0.000 0.486 128 W N 2.316 123.619 121.300 0.005 0.000 1.496 128 W HA 0.350 5.032 4.660 0.037 0.000 0.422 128 W C 1.325 177.766 176.519 -0.130 0.000 0.638 128 W CA -0.556 56.754 57.345 -0.058 0.000 2.105 128 W CB -0.438 28.992 29.460 -0.050 0.000 1.639 128 W HN 0.957 nan 8.180 nan 0.000 0.304 129 T N -4.240 110.342 114.554 0.048 0.000 3.044 129 T HA -0.003 4.370 4.350 0.037 0.000 0.260 129 T C 0.061 174.919 174.700 0.264 0.000 1.019 129 T CA -0.328 61.840 62.100 0.113 0.000 0.921 129 T CB 0.061 69.035 68.868 0.177 0.000 1.053 129 T HN -0.005 nan 8.240 nan 0.000 0.533 130 D N 1.050 121.477 120.400 0.045 0.000 2.365 130 D HA 0.231 4.893 4.640 0.037 0.000 0.237 130 D C -0.748 175.501 176.300 -0.085 0.000 1.190 130 D CA -1.132 52.914 54.000 0.078 0.000 0.867 130 D CB -0.101 40.737 40.800 0.063 0.000 1.050 130 D HN 0.265 nan 8.370 nan 0.000 0.491 131 F N 1.630 121.652 119.950 0.119 0.000 2.850 131 F HA 0.101 4.651 4.527 0.038 0.000 0.306 131 F C 2.093 177.887 175.800 -0.011 0.000 1.162 131 F CA -0.340 57.687 58.000 0.045 0.000 1.327 131 F CB 0.183 39.165 39.000 -0.031 0.000 0.953 131 F HN 0.336 nan 8.300 nan 0.000 0.507 132 S N -1.103 114.680 115.700 0.138 0.000 2.481 132 S HA -0.053 4.440 4.470 0.037 0.000 0.231 132 S C 1.559 176.194 174.600 0.058 0.000 0.996 132 S CA 0.583 58.833 58.200 0.083 0.000 0.942 132 S CB -0.104 63.137 63.200 0.068 0.000 0.768 132 S HN 0.103 nan 8.310 nan 0.000 0.520 133 K N 2.385 122.832 120.400 0.078 0.000 2.410 133 K HA 0.267 4.609 4.320 0.037 0.000 0.200 133 K C 0.354 177.003 176.600 0.082 0.000 1.023 133 K CA -0.100 56.237 56.287 0.082 0.000 1.149 133 K CB 0.005 32.570 32.500 0.108 0.000 0.859 133 K HN 0.548 nan 8.250 nan 0.000 0.514 134 V N -0.626 119.285 119.914 -0.006 0.000 2.557 134 V HA 0.070 4.212 4.120 0.037 0.000 0.301 134 V C 1.661 177.685 176.094 -0.116 0.000 1.026 134 V CA 0.104 62.334 62.300 -0.115 0.000 1.137 134 V CB 0.500 32.155 31.823 -0.279 0.000 0.917 134 V HN 0.191 nan 8.190 nan 0.000 0.484 135 A N 3.845 126.590 122.820 -0.124 0.000 1.978 135 A HA -0.129 4.214 4.320 0.037 0.000 0.220 135 A C 2.368 179.569 177.584 -0.639 0.000 1.170 135 A CA 2.218 54.070 52.037 -0.308 0.000 0.636 135 A CB -0.856 17.974 19.000 -0.282 0.000 0.810 135 A HN 1.566 nan 8.150 nan 0.000 0.448 136 S N -1.661 113.645 115.700 -0.656 0.000 2.447 136 S HA 0.250 4.742 4.470 0.037 0.000 0.233 136 S C 1.697 176.130 174.600 -0.278 0.000 1.006 136 S CA 1.300 59.185 58.200 -0.525 0.000 0.957 136 S CB -0.708 62.415 63.200 -0.128 0.000 0.773 136 S HN 1.974 nan 8.310 nan 0.000 0.507 137 G N 0.850 109.506 108.800 -0.240 0.000 2.189 137 G HA2 -0.292 3.690 3.960 0.037 0.000 0.267 137 G HA3 -0.292 3.690 3.960 0.037 0.000 0.267 137 G C -0.051 174.688 174.900 -0.268 0.000 0.975 137 G CA 0.628 45.623 45.100 -0.175 0.000 0.644 137 G HN 0.634 nan 8.290 nan 0.000 0.537 138 K N -0.985 119.162 120.400 -0.423 0.000 2.159 138 K HA 0.533 4.875 4.320 0.037 0.000 0.266 138 K C 0.374 176.405 176.600 -0.949 0.000 0.975 138 K CA -0.878 54.865 56.287 -0.907 0.000 0.865 138 K CB 1.323 33.070 32.500 -1.254 0.000 1.087 138 K HN 0.453 nan 8.250 nan 0.000 0.446 139 Y N 1.468 120.484 120.300 -2.141 0.000 3.057 139 Y HA -0.303 4.269 4.550 0.037 0.000 0.192 139 Y C -0.022 175.562 175.900 -0.527 0.000 1.448 139 Y CA -0.267 56.877 58.100 -1.594 0.000 1.065 139 Y CB -1.057 37.045 38.460 -0.597 0.000 1.369 139 Y HN 0.801 nan 8.280 nan 0.000 0.460 140 T N 0.361 114.834 114.554 -0.135 0.000 2.788 140 T HA 0.851 5.223 4.350 0.037 0.000 0.287 140 T C 0.324 175.145 174.700 0.203 0.000 1.007 140 T CA -0.113 62.011 62.100 0.040 0.000 1.005 140 T CB 2.089 71.016 68.868 0.099 0.000 1.012 140 T HN 1.225 nan 8.240 nan 0.000 0.530 141 A N 1.312 124.230 122.820 0.163 0.000 2.566 141 A HA 0.717 5.060 4.320 0.037 0.000 0.290 141 A C -1.070 176.662 177.584 0.246 0.000 1.071 141 A CA -1.025 51.099 52.037 0.145 0.000 0.658 141 A CB 1.105 20.125 19.000 0.033 0.000 1.285 141 A HN 1.228 nan 8.150 nan 0.000 0.427 142 N N -1.773 117.019 118.700 0.154 0.000 3.278 142 N HA 0.389 5.151 4.740 0.037 0.000 0.307 142 N C 0.494 176.167 175.510 0.273 0.000 1.551 142 N CA -0.152 53.016 53.050 0.196 0.000 0.794 142 N CB -0.215 38.238 38.487 -0.058 0.000 1.770 142 N HN 1.005 nan 8.380 nan 0.000 0.612 143 Y N -1.039 119.454 120.300 0.321 0.000 2.283 143 Y HA 0.008 4.580 4.550 0.037 0.000 0.285 143 Y C 1.378 177.436 175.900 0.263 0.000 1.176 143 Y CA 1.038 59.340 58.100 0.338 0.000 1.229 143 Y CB -0.768 37.810 38.460 0.196 0.000 0.975 143 Y HN 0.371 nan 8.280 nan 0.000 0.537 144 L N 0.605 121.620 121.223 -0.346 0.000 2.275 144 L HA -0.152 4.210 4.340 0.037 0.000 0.215 144 L C 1.375 178.160 176.870 -0.142 0.000 1.119 144 L CA 1.278 55.987 54.840 -0.218 0.000 0.790 144 L CB -0.444 41.401 42.059 -0.357 0.000 0.919 144 L HN 0.325 nan 8.230 nan 0.000 0.443 145 D N -0.708 119.560 120.400 -0.220 0.000 2.340 145 D HA 0.100 4.762 4.640 0.037 0.000 0.220 145 D C 0.133 175.950 176.300 -0.805 0.000 1.039 145 D CA 0.548 54.263 54.000 -0.476 0.000 0.866 145 D CB 0.337 40.782 40.800 -0.592 0.000 0.913 145 D HN 0.159 nan 8.370 nan 0.000 0.523 146 F N -0.847 119.090 119.950 -0.021 0.000 2.664 146 F HA 0.353 4.903 4.527 0.037 0.000 0.329 146 F C 0.373 176.123 175.800 -0.084 0.000 1.090 146 F CA -1.133 56.823 58.000 -0.073 0.000 0.978 146 F CB 0.908 39.962 39.000 0.090 0.000 1.378 146 F HN -0.259 nan 8.300 nan 0.000 0.495 147 H N 1.059 120.342 119.070 0.354 0.000 2.502 147 H HA 0.343 4.922 4.556 0.037 0.000 0.327 147 H C -2.296 173.151 175.328 0.198 0.000 1.099 147 H CA -1.595 54.576 56.048 0.205 0.000 1.323 147 H CB 0.811 30.658 29.762 0.142 0.000 1.450 147 H HN 0.212 nan 8.280 nan 0.000 0.502 148 P HA 0.175 nan 4.420 nan 0.000 0.282 148 P C -0.997 176.322 177.300 0.031 0.000 1.259 148 P CA -0.606 62.604 63.100 0.183 0.000 0.826 148 P CB 2.008 33.796 31.700 0.148 0.000 1.064 149 N N -0.232 118.344 118.700 -0.207 0.000 3.418 149 N HA 0.170 4.932 4.740 0.037 0.000 0.316 149 N C 0.196 175.005 175.510 -1.169 0.000 1.601 149 N CA -0.685 51.916 53.050 -0.748 0.000 0.805 149 N CB -0.244 38.108 38.487 -0.224 0.000 1.873 149 N HN 0.135 nan 8.380 nan 0.000 0.615 150 E N -0.648 118.986 120.200 -0.943 0.000 2.516 150 E HA 0.089 4.461 4.350 0.037 0.000 0.199 150 E C 1.034 177.575 176.600 -0.099 0.000 1.069 150 E CA 0.254 56.457 56.400 -0.328 0.000 0.876 150 E CB -0.189 29.571 29.700 0.100 0.000 0.843 150 E HN 0.484 nan 8.360 nan 0.000 0.530 151 L N 0.230 121.388 121.223 -0.108 0.000 2.262 151 L HA 0.233 4.596 4.340 0.037 0.000 0.197 151 L C 0.423 177.279 176.870 -0.023 0.000 1.073 151 L CA 1.298 56.079 54.840 -0.098 0.000 0.800 151 L CB -0.074 41.868 42.059 -0.196 0.000 0.987 151 L HN 0.367 nan 8.230 nan 0.000 0.470 152 H N -4.840 114.216 119.070 -0.023 0.000 2.932 152 H HA 0.249 4.828 4.556 0.037 0.000 0.307 152 H C 0.585 175.933 175.328 0.033 0.000 1.391 152 H CA -0.531 55.517 56.048 -0.000 0.000 1.130 152 H CB 0.231 29.983 29.762 -0.017 0.000 1.836 152 H HN 0.097 nan 8.280 nan 0.000 0.522 153 C N -0.230 119.110 119.300 0.066 0.000 2.504 153 C HA 0.491 4.974 4.460 0.037 0.000 0.279 153 C C 0.532 175.447 174.990 -0.125 0.000 1.358 153 C CA 0.524 59.549 59.018 0.012 0.000 1.747 153 C CB -1.279 26.477 27.740 0.027 0.000 2.037 153 C HN 0.606 nan 8.230 nan 0.000 0.503 154 C N 0.992 120.039 119.300 -0.422 0.000 3.288 154 C HA 0.759 5.241 4.460 0.037 0.000 0.318 154 C C -0.946 173.538 174.990 -0.844 0.000 1.356 154 C CA -0.389 58.291 59.018 -0.562 0.000 1.359 154 C CB 1.668 29.284 27.740 -0.206 0.000 1.688 154 C HN 0.719 nan 8.230 nan 0.000 0.467 155 D N -0.017 120.003 120.400 -0.633 0.000 2.784 155 D HA 0.347 5.010 4.640 0.037 0.000 0.256 155 D C 0.585 176.877 176.300 -0.013 0.000 1.129 155 D CA -0.402 53.457 54.000 -0.235 0.000 1.102 155 D CB -0.051 40.767 40.800 0.031 0.000 1.330 155 D HN 0.425 nan 8.370 nan 0.000 0.626 156 E N -0.921 119.342 120.200 0.105 0.000 2.171 156 E HA 0.232 4.604 4.350 0.037 0.000 0.197 156 E C 0.715 177.341 176.600 0.043 0.000 0.997 156 E CA 1.788 58.230 56.400 0.070 0.000 0.810 156 E CB -0.299 29.433 29.700 0.053 0.000 0.738 156 E HN 0.590 nan 8.360 nan 0.000 0.467 157 G N -1.529 107.326 108.800 0.091 0.000 2.387 157 G HA2 0.430 4.412 3.960 0.037 0.000 0.294 157 G HA3 0.430 4.412 3.960 0.037 0.000 0.294 157 G C -0.915 174.183 174.900 0.329 0.000 1.509 157 G CA -0.376 44.823 45.100 0.165 0.000 0.806 157 G HN 0.052 nan 8.290 nan 0.000 0.546 158 T N -2.126 112.656 114.554 0.379 0.000 2.926 158 T HA 0.773 5.146 4.350 0.037 0.000 0.289 158 T C -1.352 173.624 174.700 0.460 0.000 1.054 158 T CA -0.837 61.524 62.100 0.435 0.000 1.015 158 T CB 2.314 71.338 68.868 0.259 0.000 1.167 158 T HN 1.105 nan 8.240 nan 0.000 0.526 159 F N 1.176 121.248 119.950 0.203 0.000 2.434 159 F HA 0.583 5.132 4.527 0.037 0.000 0.355 159 F C 0.893 176.573 175.800 -0.200 0.000 1.115 159 F CA 0.437 58.376 58.000 -0.101 0.000 1.010 159 F CB 0.449 39.307 39.000 -0.236 0.000 1.234 159 F HN 1.297 nan 8.300 nan 0.000 0.439 160 G N 4.214 112.553 108.800 -0.769 0.000 2.596 160 G HA2 -0.252 3.730 3.960 0.037 0.000 0.295 160 G HA3 -0.252 3.730 3.960 0.037 0.000 0.295 160 G C 0.879 175.551 174.900 -0.380 0.000 1.240 160 G CA 0.087 44.756 45.100 -0.718 0.000 0.985 160 G HN 1.545 nan 8.290 nan 0.000 0.555 161 G N -0.669 107.888 108.800 -0.406 0.000 3.393 161 G HA2 0.522 4.505 3.960 0.037 0.000 0.255 161 G HA3 0.522 4.505 3.960 0.037 0.000 0.255 161 G C 0.389 175.324 174.900 0.058 0.000 1.097 161 G CA -0.283 44.738 45.100 -0.132 0.000 0.780 161 G HN 0.481 nan 8.290 nan 0.000 0.540 162 F N 1.116 121.103 119.950 0.061 0.000 2.529 162 F HA 0.190 4.740 4.527 0.037 0.000 0.365 162 F C -1.518 174.412 175.800 0.216 0.000 1.102 162 F CA -2.129 55.967 58.000 0.159 0.000 1.271 162 F CB 0.838 39.967 39.000 0.215 0.000 1.120 162 F HN -0.065 nan 8.300 nan 0.000 0.579 163 P HA -0.118 nan 4.420 nan 0.000 0.258 163 P C -1.057 176.494 177.300 0.418 0.000 1.172 163 P CA 0.477 63.647 63.100 0.116 0.000 0.762 163 P CB 0.291 31.715 31.700 -0.460 0.000 0.764 164 D N 3.679 124.381 120.400 0.504 0.000 2.347 164 D HA 0.184 4.846 4.640 0.037 0.000 0.235 164 D C 0.110 176.694 176.300 0.473 0.000 1.149 164 D CA -0.316 54.031 54.000 0.578 0.000 0.850 164 D CB 0.054 41.203 40.800 0.582 0.000 1.061 164 D HN 0.216 nan 8.370 nan 0.000 0.487 165 I N 3.340 124.122 120.570 0.354 0.000 2.683 165 I HA -0.058 4.134 4.170 0.037 0.000 0.286 165 I C 0.450 176.340 176.117 -0.378 0.000 1.175 165 I CA -0.215 61.015 61.300 -0.117 0.000 1.429 165 I CB 0.585 38.451 38.000 -0.224 0.000 1.371 165 I HN 0.450 nan 8.210 nan 0.000 0.569 166 C N 7.712 126.728 119.300 -0.473 0.000 2.168 166 C HA 0.301 4.783 4.460 0.037 0.000 0.333 166 C C 1.412 176.412 174.990 0.015 0.000 1.106 166 C CA -0.583 58.329 59.018 -0.176 0.000 1.574 166 C CB -1.442 26.223 27.740 -0.124 0.000 2.055 166 C HN 0.824 nan 8.230 nan 0.000 0.473 167 H N 1.470 120.727 119.070 0.312 0.000 2.545 167 H HA -0.045 4.534 4.556 0.038 0.000 0.282 167 H C 1.338 176.917 175.328 0.418 0.000 1.020 167 H CA 1.471 57.686 56.048 0.279 0.000 1.243 167 H CB -0.157 29.674 29.762 0.115 0.000 1.377 167 H HN 0.820 nan 8.280 nan 0.000 0.581 168 H N 0.158 119.566 119.070 0.563 0.000 2.524 168 H HA 0.029 4.608 4.556 0.037 0.000 0.282 168 H C 0.440 175.880 175.328 0.187 0.000 1.016 168 H CA 0.484 56.765 56.048 0.388 0.000 1.270 168 H CB 0.310 30.202 29.762 0.216 0.000 1.394 168 H HN 0.003 nan 8.280 nan 0.000 0.568 169 K N 1.263 121.808 120.400 0.241 0.000 2.322 169 K HA 0.012 4.354 4.320 0.037 0.000 0.283 169 K C 0.843 177.502 176.600 0.100 0.000 1.042 169 K CA 0.141 56.510 56.287 0.137 0.000 0.958 169 K CB 0.884 33.446 32.500 0.104 0.000 0.984 169 K HN 0.443 nan 8.250 nan 0.000 0.473 170 E N 2.135 122.378 120.200 0.071 0.000 2.118 170 E HA -0.203 4.170 4.350 0.037 0.000 0.195 170 E C 1.379 177.980 176.600 0.001 0.000 0.992 170 E CA 0.933 57.334 56.400 0.001 0.000 0.804 170 E CB 0.006 29.705 29.700 -0.003 0.000 0.741 170 E HN 0.684 nan 8.360 nan 0.000 0.458 171 W N 2.245 123.495 121.300 -0.083 0.000 2.338 171 W HA -0.229 4.454 4.660 0.037 0.000 0.304 171 W C 0.684 177.204 176.519 0.002 0.000 1.212 171 W CA 2.040 59.368 57.345 -0.028 0.000 1.264 171 W CB -0.125 29.361 29.460 0.043 0.000 1.142 171 W HN 0.068 nan 8.180 nan 0.000 0.512 172 D N -0.195 120.280 120.400 0.125 0.000 2.183 172 D HA -0.195 4.468 4.640 0.037 0.000 0.203 172 D C 2.248 178.333 176.300 -0.358 0.000 0.969 172 D CA 1.311 55.260 54.000 -0.085 0.000 0.842 172 D CB -0.395 40.423 40.800 0.031 0.000 0.957 172 D HN 0.243 nan 8.370 nan 0.000 0.484 173 Q N -0.587 118.966 119.800 -0.411 0.000 2.079 173 Q HA -0.189 4.173 4.340 0.037 0.000 0.200 173 Q C 1.800 177.171 176.000 -1.048 0.000 0.974 173 Q CA 1.005 56.233 55.803 -0.959 0.000 0.840 173 Q CB -0.188 28.106 28.738 -0.740 0.000 0.898 173 Q HN 0.450 nan 8.270 nan 0.000 0.430 174 Y N -0.491 119.304 120.300 -0.841 0.000 2.128 174 Y HA -0.276 4.296 4.550 0.038 0.000 0.284 174 Y C 1.440 176.769 175.900 -0.950 0.000 1.154 174 Y CA 1.734 59.290 58.100 -0.907 0.000 1.149 174 Y CB -0.320 37.594 38.460 -0.910 0.000 0.976 174 Y HN 0.143 nan 8.280 nan 0.000 0.505 175 W N -0.221 120.630 121.300 -0.747 0.000 2.584 175 W HA -0.029 4.653 4.660 0.037 0.000 0.264 175 W C 1.962 178.091 176.519 -0.651 0.000 1.264 175 W CA 0.630 57.489 57.345 -0.810 0.000 1.306 175 W CB 0.017 28.683 29.460 -1.324 0.000 1.110 175 W HN 0.080 nan 8.180 nan 0.000 0.606 176 L N -1.895 119.049 121.223 -0.465 0.000 2.168 176 L HA 0.017 4.380 4.340 0.037 0.000 0.203 176 L C 1.779 178.489 176.870 -0.266 0.000 1.078 176 L CA 1.451 56.184 54.840 -0.178 0.000 0.780 176 L CB -0.392 41.750 42.059 0.138 0.000 0.939 176 L HN 0.275 nan 8.230 nan 0.000 0.451 177 W N -2.692 118.229 121.300 -0.631 0.000 1.904 177 W HA 0.226 4.909 4.660 0.038 0.000 0.179 177 W C 0.674 176.733 176.519 -0.766 0.000 0.832 177 W CA -0.495 56.364 57.345 -0.809 0.000 0.958 177 W CB -0.077 28.712 29.460 -1.119 0.000 0.765 177 W HN -0.396 nan 8.180 nan 0.000 0.616 178 K N 3.040 122.481 120.400 -1.598 0.000 3.165 178 K HA 0.276 4.619 4.320 0.037 0.000 0.270 178 K C 0.018 175.821 176.600 -1.328 0.000 1.111 178 K CA 0.843 55.981 56.287 -1.915 0.000 1.216 178 K CB -0.242 31.342 32.500 -1.526 0.000 1.229 178 K HN 0.262 nan 8.250 nan 0.000 0.435 179 S N -2.006 113.184 115.700 -0.849 0.000 2.645 179 S HA 0.180 4.673 4.470 0.037 0.000 0.268 179 S C -0.225 174.329 174.600 -0.077 0.000 1.110 179 S CA -1.020 56.905 58.200 -0.458 0.000 0.823 179 S CB 0.546 63.064 63.200 -1.135 0.000 1.091 179 S HN 0.108 nan 8.310 nan 0.000 0.466 180 N N 0.500 119.202 118.700 0.004 0.000 2.461 180 N HA 0.126 4.888 4.740 0.037 0.000 0.188 180 N C 0.508 176.034 175.510 0.026 0.000 1.134 180 N CA 0.406 53.549 53.050 0.154 0.000 0.878 180 N CB 0.073 38.647 38.487 0.145 0.000 0.972 180 N HN 0.677 nan 8.380 nan 0.000 0.456 181 E N 0.200 120.283 120.200 -0.194 0.000 2.498 181 E HA 0.037 4.410 4.350 0.037 0.000 0.203 181 E C 0.128 176.669 176.600 -0.098 0.000 1.013 181 E CA -0.184 56.103 56.400 -0.189 0.000 0.927 181 E CB 0.622 30.084 29.700 -0.396 0.000 1.012 181 E HN 0.217 nan 8.360 nan 0.000 0.482 182 S N -0.383 115.200 115.700 -0.195 0.000 2.596 182 S HA -0.036 4.456 4.470 0.037 0.000 0.260 182 S C 0.970 175.693 174.600 0.205 0.000 1.336 182 S CA -0.519 57.630 58.200 -0.086 0.000 0.993 182 S CB 0.579 63.568 63.200 -0.351 0.000 0.923 182 S HN 0.224 nan 8.310 nan 0.000 0.567 183 Y N 1.638 121.915 120.300 -0.038 0.000 2.224 183 Y HA -0.001 4.572 4.550 0.037 0.000 0.289 183 Y C 2.494 178.269 175.900 -0.209 0.000 1.146 183 Y CA 1.408 59.358 58.100 -0.250 0.000 1.182 183 Y CB -1.215 37.050 38.460 -0.324 0.000 0.983 183 Y HN 0.823 nan 8.280 nan 0.000 0.524 184 A N 0.383 122.882 122.820 -0.534 0.000 1.902 184 A HA -0.079 4.264 4.320 0.037 0.000 0.217 184 A C 2.482 179.524 177.584 -0.904 0.000 1.181 184 A CA 1.928 53.415 52.037 -0.917 0.000 0.623 184 A CB -1.431 16.427 19.000 -1.903 0.000 0.818 184 A HN 0.557 nan 8.150 nan 0.000 0.443 185 A N -1.467 120.845 122.820 -0.847 0.000 1.902 185 A HA -0.107 4.235 4.320 0.037 0.000 0.217 185 A C 2.170 179.685 177.584 -0.115 0.000 1.181 185 A CA 1.721 53.385 52.037 -0.623 0.000 0.623 185 A CB -0.806 18.128 19.000 -0.109 0.000 0.818 185 A HN 0.674 nan 8.150 nan 0.000 0.443 186 Y N 0.643 120.882 120.300 -0.102 0.000 2.145 186 Y HA -0.127 4.446 4.550 0.038 0.000 0.286 186 Y C 1.967 177.860 175.900 -0.011 0.000 1.145 186 Y CA 1.461 59.583 58.100 0.036 0.000 1.148 186 Y CB -0.563 38.004 38.460 0.179 0.000 0.981 186 Y HN 0.222 nan 8.280 nan 0.000 0.507 187 L N -0.547 120.578 121.223 -0.163 0.000 2.046 187 L HA -0.220 4.143 4.340 0.037 0.000 0.208 187 L C 2.600 179.507 176.870 0.062 0.000 1.077 187 L CA 1.649 56.410 54.840 -0.131 0.000 0.747 187 L CB -0.503 41.391 42.059 -0.276 0.000 0.896 187 L HN 0.035 nan 8.230 nan 0.000 0.432 188 R N 0.498 121.003 120.500 0.008 0.000 2.092 188 R HA -0.131 4.232 4.340 0.037 0.000 0.231 188 R C 2.611 178.939 176.300 0.046 0.000 1.119 188 R CA 1.578 57.702 56.100 0.039 0.000 0.970 188 R CB -0.534 29.775 30.300 0.015 0.000 0.864 188 R HN 0.486 nan 8.270 nan 0.000 0.440 189 S N 0.242 115.969 115.700 0.046 0.000 2.419 189 S HA -0.143 4.350 4.470 0.037 0.000 0.233 189 S C 1.799 176.414 174.600 0.025 0.000 1.016 189 S CA 1.239 59.488 58.200 0.081 0.000 0.974 189 S CB -0.631 62.666 63.200 0.161 0.000 0.786 189 S HN 0.575 nan 8.310 nan 0.000 0.492 190 I N -2.844 117.696 120.570 -0.050 0.000 3.793 190 I HA 0.586 4.778 4.170 0.037 0.000 0.315 190 I C 1.419 177.400 176.117 -0.227 0.000 1.275 190 I CA 0.245 61.459 61.300 -0.143 0.000 1.214 190 I CB -0.213 37.642 38.000 -0.241 0.000 1.018 190 I HN 0.411 nan 8.210 nan 0.000 0.439 191 G N 0.952 109.669 108.800 -0.139 0.000 2.255 191 G HA2 -0.204 3.778 3.960 0.037 0.000 0.196 191 G HA3 -0.204 3.778 3.960 0.037 0.000 0.196 191 G C 0.014 174.832 174.900 -0.138 0.000 0.998 191 G CA -0.562 44.456 45.100 -0.136 0.000 0.656 191 G HN 0.309 nan 8.290 nan 0.000 0.490 192 F N 2.249 122.087 119.950 -0.188 0.000 2.608 192 F HA 0.269 4.818 4.527 0.037 0.000 0.380 192 F C 1.502 177.121 175.800 -0.302 0.000 1.083 192 F CA 0.788 58.623 58.000 -0.275 0.000 1.266 192 F CB 0.676 39.436 39.000 -0.399 0.000 1.076 192 F HN 0.035 nan 8.300 nan 0.000 0.574 193 D N 1.815 122.166 120.400 -0.081 0.000 2.369 193 D HA 0.120 4.782 4.640 0.037 0.000 0.231 193 D C 1.070 177.160 176.300 -0.350 0.000 0.967 193 D CA 0.635 54.550 54.000 -0.141 0.000 0.905 193 D CB 0.134 40.903 40.800 -0.051 0.000 1.044 193 D HN 0.617 nan 8.370 nan 0.000 0.487 194 G N -0.478 108.085 108.800 -0.394 0.000 3.013 194 G HA2 0.508 4.490 3.960 0.037 0.000 0.278 194 G HA3 0.508 4.490 3.960 0.037 0.000 0.278 194 G C -1.715 172.735 174.900 -0.750 0.000 1.353 194 G CA -0.748 44.084 45.100 -0.447 0.000 1.043 194 G HN 0.041 nan 8.290 nan 0.000 0.523 195 W N -0.931 120.436 121.300 0.111 0.000 3.032 195 W HA 0.712 5.394 4.660 0.037 0.000 0.335 195 W C -0.172 176.172 176.519 -0.291 0.000 1.154 195 W CA -1.004 56.174 57.345 -0.279 0.000 1.204 195 W CB 1.898 30.944 29.460 -0.691 0.000 1.416 195 W HN 0.343 nan 8.180 nan 0.000 0.521 196 R N 2.781 123.144 120.500 -0.229 0.000 2.422 196 R HA 0.381 4.743 4.340 0.037 0.000 0.307 196 R C -1.858 174.300 176.300 -0.236 0.000 1.004 196 R CA -0.746 55.227 56.100 -0.211 0.000 0.882 196 R CB 0.305 30.361 30.300 -0.407 0.000 1.164 196 R HN 0.570 nan 8.270 nan 0.000 0.489 197 F N 2.526 122.478 119.950 0.004 0.000 2.421 197 F HA 0.158 4.707 4.527 0.037 0.000 0.358 197 F C 0.984 176.853 175.800 0.116 0.000 1.115 197 F CA -0.401 57.609 58.000 0.017 0.000 1.160 197 F CB 0.869 39.848 39.000 -0.035 0.000 1.123 197 F HN 0.444 nan 8.300 nan 0.000 0.508 198 D N 2.599 123.210 120.400 0.352 0.000 2.389 198 D HA -0.005 4.657 4.640 0.037 0.000 0.247 198 D C -0.071 176.460 176.300 0.385 0.000 1.128 198 D CA 0.127 54.369 54.000 0.403 0.000 0.884 198 D CB 0.242 41.333 40.800 0.484 0.000 1.194 198 D HN 0.441 nan 8.370 nan 0.000 0.441 199 Y N 3.016 123.398 120.300 0.137 0.000 2.976 199 Y HA -0.270 4.302 4.550 0.037 0.000 0.204 199 Y C 0.782 176.580 175.900 -0.170 0.000 1.257 199 Y CA 0.618 58.729 58.100 0.018 0.000 0.856 199 Y CB -1.426 37.099 38.460 0.108 0.000 1.222 199 Y HN 0.340 nan 8.280 nan 0.000 0.442 200 V N -0.694 118.946 119.914 -0.457 0.000 3.078 200 V HA -0.177 3.966 4.120 0.037 0.000 0.265 200 V C 1.901 177.362 176.094 -1.055 0.000 1.122 200 V CA 1.828 63.567 62.300 -0.935 0.000 1.141 200 V CB -0.348 30.903 31.823 -0.953 0.000 0.735 200 V HN 0.544 nan 8.190 nan 0.000 0.498 201 K N 1.252 121.037 120.400 -1.025 0.000 2.486 201 K HA 0.126 4.468 4.320 0.037 0.000 0.194 201 K C 1.978 178.075 176.600 -0.840 0.000 1.033 201 K CA 0.881 56.617 56.287 -0.918 0.000 1.004 201 K CB -0.118 31.910 32.500 -0.786 0.000 0.798 201 K HN 0.634 nan 8.250 nan 0.000 0.495 202 G N 0.773 108.822 108.800 -1.251 0.000 2.880 202 G HA2 -0.040 3.943 3.960 0.037 0.000 0.209 202 G HA3 -0.040 3.943 3.960 0.037 0.000 0.209 202 G C 0.207 175.083 174.900 -0.040 0.000 1.157 202 G CA 0.342 45.026 45.100 -0.692 0.000 0.779 202 G HN 0.307 nan 8.290 nan 0.000 0.539 203 Y N -3.351 116.854 120.300 -0.158 0.000 2.725 203 Y HA 0.675 5.247 4.550 0.038 0.000 0.333 203 Y C 0.363 176.226 175.900 -0.061 0.000 1.242 203 Y CA -1.794 56.282 58.100 -0.040 0.000 1.059 203 Y CB 0.384 38.753 38.460 -0.151 0.000 1.306 203 Y HN 0.100 nan 8.280 nan 0.000 0.454 204 G N 0.028 108.912 108.800 0.140 0.000 2.491 204 G HA2 0.404 4.387 3.960 0.037 0.000 0.242 204 G HA3 0.404 4.387 3.960 0.037 0.000 0.242 204 G C 0.648 175.451 174.900 -0.162 0.000 1.266 204 G CA -0.271 44.867 45.100 0.062 0.000 0.844 204 G HN 1.278 nan 8.290 nan 0.000 0.571 205 A N 2.273 125.087 122.820 -0.010 0.000 2.015 205 A HA -0.049 4.294 4.320 0.037 0.000 0.219 205 A C 1.956 179.356 177.584 -0.306 0.000 1.163 205 A CA 1.663 53.539 52.037 -0.267 0.000 0.646 205 A CB -0.612 18.102 19.000 -0.477 0.000 0.806 205 A HN 0.983 nan 8.150 nan 0.000 0.448 206 W N 0.064 121.286 121.300 -0.130 0.000 2.350 206 W HA -0.120 4.563 4.660 0.037 0.000 0.289 206 W C 1.258 177.668 176.519 -0.181 0.000 1.215 206 W CA 1.295 58.566 57.345 -0.123 0.000 1.236 206 W CB -1.287 28.152 29.460 -0.035 0.000 1.130 206 W HN 0.121 nan 8.180 nan 0.000 0.541 207 V N 2.011 121.258 119.914 -1.112 0.000 2.261 207 V HA -0.328 3.814 4.120 0.037 0.000 0.246 207 V C 2.673 178.205 176.094 -0.935 0.000 1.047 207 V CA 2.335 63.889 62.300 -1.244 0.000 1.015 207 V CB -1.302 29.761 31.823 -1.268 0.000 0.642 207 V HN 0.075 nan 8.190 nan 0.000 0.446 208 V N 0.197 119.651 119.914 -0.767 0.000 2.343 208 V HA -0.248 3.894 4.120 0.037 0.000 0.247 208 V C 2.627 178.377 176.094 -0.573 0.000 1.051 208 V CA 2.277 64.037 62.300 -0.900 0.000 1.036 208 V CB -0.805 30.463 31.823 -0.925 0.000 0.654 208 V HN 0.530 nan 8.190 nan 0.000 0.451 209 R N 1.002 121.249 120.500 -0.422 0.000 2.091 209 R HA -0.202 4.160 4.340 0.037 0.000 0.238 209 R C 1.915 178.157 176.300 -0.097 0.000 1.136 209 R CA 2.358 58.324 56.100 -0.223 0.000 0.959 209 R CB -0.913 29.303 30.300 -0.141 0.000 0.856 209 R HN 0.537 nan 8.270 nan 0.000 0.437 210 D N -0.917 119.425 120.400 -0.097 0.000 2.149 210 D HA -0.168 4.495 4.640 0.037 0.000 0.201 210 D C 1.428 177.721 176.300 -0.013 0.000 0.972 210 D CA 1.094 55.142 54.000 0.081 0.000 0.835 210 D CB -0.285 40.693 40.800 0.297 0.000 0.966 210 D HN 0.370 nan 8.370 nan 0.000 0.476 211 W N 1.166 122.028 121.300 -0.730 0.000 2.335 211 W HA -0.150 4.533 4.660 0.038 0.000 0.311 211 W C 1.630 178.105 176.519 -0.074 0.000 1.213 211 W CA 0.933 57.902 57.345 -0.627 0.000 1.274 211 W CB -0.691 28.281 29.460 -0.813 0.000 1.148 211 W HN 0.063 nan 8.180 nan 0.000 0.498 212 L N 0.417 121.780 121.223 0.233 0.000 2.141 212 L HA -0.228 4.135 4.340 0.037 0.000 0.209 212 L C 2.102 179.104 176.870 0.220 0.000 1.094 212 L CA 1.558 56.558 54.840 0.266 0.000 0.763 212 L CB -1.062 41.065 42.059 0.113 0.000 0.908 212 L HN 0.033 nan 8.230 nan 0.000 0.437 213 N N -1.063 117.737 118.700 0.165 0.000 2.244 213 N HA -0.196 4.566 4.740 0.037 0.000 0.183 213 N C 1.647 177.192 175.510 0.059 0.000 1.016 213 N CA 1.056 54.172 53.050 0.110 0.000 0.866 213 N CB -0.088 38.473 38.487 0.123 0.000 0.980 213 N HN 0.287 nan 8.380 nan 0.000 0.430 214 W N -0.633 120.598 121.300 -0.116 0.000 2.494 214 W HA 0.053 4.735 4.660 0.037 0.000 0.286 214 W C 0.906 177.013 176.519 -0.686 0.000 1.218 214 W CA 0.467 57.543 57.345 -0.447 0.000 1.313 214 W CB -0.271 28.862 29.460 -0.544 0.000 1.105 214 W HN 0.155 nan 8.180 nan 0.000 0.561 215 W N -0.979 120.506 121.300 0.308 0.000 2.865 215 W HA 0.475 5.157 4.660 0.037 0.000 0.300 215 W C 1.486 178.240 176.519 0.393 0.000 1.096 215 W CA 0.543 58.087 57.345 0.333 0.000 1.524 215 W CB -0.532 29.152 29.460 0.374 0.000 0.991 215 W HN 0.006 nan 8.180 nan 0.000 0.571 216 G N 1.330 110.442 108.800 0.520 0.000 2.633 216 G HA2 0.233 4.215 3.960 0.037 0.000 0.263 216 G HA3 0.233 4.215 3.960 0.037 0.000 0.263 216 G C 0.387 175.660 174.900 0.622 0.000 1.310 216 G CA 0.471 45.833 45.100 0.437 0.000 0.914 216 G HN 1.262 nan 8.290 nan 0.000 0.569 217 G N -2.941 106.114 108.800 0.425 0.000 2.663 217 G HA2 0.237 4.219 3.960 0.037 0.000 0.686 217 G HA3 0.237 4.219 3.960 0.037 0.000 0.686 217 G C -0.174 174.961 174.900 0.391 0.000 1.246 217 G CA 0.466 45.793 45.100 0.379 0.000 0.795 217 G HN 2.190 nan 8.290 nan 0.000 0.627 218 W N 1.403 122.765 121.300 0.105 0.000 2.170 218 W HA 0.541 5.223 4.660 0.037 0.000 0.342 218 W C 0.421 177.031 176.519 0.151 0.000 1.294 218 W CA 1.306 58.705 57.345 0.090 0.000 1.246 218 W CB 0.644 30.116 29.460 0.019 0.000 1.156 218 W HN 1.533 nan 8.180 nan 0.000 0.572 219 A N 4.801 127.340 122.820 -0.469 0.000 2.589 219 A HA 0.669 5.011 4.320 0.037 0.000 0.296 219 A C -2.055 175.057 177.584 -0.785 0.000 1.062 219 A CA -0.681 51.173 52.037 -0.305 0.000 0.686 219 A CB 1.761 20.892 19.000 0.218 0.000 1.282 219 A HN 0.967 nan 8.150 nan 0.000 0.404 220 V N 0.616 120.256 119.914 -0.457 0.000 2.888 220 V HA 0.848 4.991 4.120 0.037 0.000 0.309 220 V C 0.103 176.158 176.094 -0.065 0.000 1.114 220 V CA 0.434 62.463 62.300 -0.452 0.000 0.940 220 V CB 2.201 33.538 31.823 -0.809 0.000 1.021 220 V HN 1.789 nan 8.190 nan 0.000 0.426 221 G N 2.916 111.726 108.800 0.016 0.000 2.416 221 G HA2 0.542 4.524 3.960 0.037 0.000 0.329 221 G HA3 0.542 4.524 3.960 0.037 0.000 0.329 221 G C -0.823 174.061 174.900 -0.026 0.000 1.173 221 G CA -0.412 44.682 45.100 -0.010 0.000 0.929 221 G HN 0.803 nan 8.290 nan 0.000 0.475 222 E N 1.547 121.831 120.200 0.139 0.000 1.963 222 E HA 0.142 4.514 4.350 0.037 0.000 0.274 222 E C -1.406 175.270 176.600 0.126 0.000 1.061 222 E CA -0.602 56.025 56.400 0.377 0.000 0.847 222 E CB 0.572 30.503 29.700 0.385 0.000 1.083 222 E HN 0.409 nan 8.360 nan 0.000 0.402 223 Y N 6.284 126.579 120.300 -0.008 0.000 2.721 223 Y HA 0.158 4.731 4.550 0.038 0.000 0.328 223 Y C -1.016 174.869 175.900 -0.024 0.000 1.003 223 Y CA -1.205 56.794 58.100 -0.169 0.000 1.275 223 Y CB 0.351 38.585 38.460 -0.376 0.000 1.097 223 Y HN 0.542 nan 8.280 nan 0.000 0.514 224 W N 7.794 128.905 121.300 -0.315 0.000 2.666 224 W HA 0.285 4.967 4.660 0.037 0.000 0.365 224 W C -0.839 175.483 176.519 -0.330 0.000 1.224 224 W CA 0.236 57.093 57.345 -0.813 0.000 1.515 224 W CB -0.182 28.813 29.460 -0.775 0.000 1.562 224 W HN 0.606 nan 8.180 nan 0.000 0.455 225 D N 2.380 122.940 120.400 0.267 0.000 2.648 225 D HA 0.031 4.694 4.640 0.037 0.000 0.244 225 D C 0.719 177.232 176.300 0.355 0.000 1.244 225 D CA -0.104 54.091 54.000 0.325 0.000 0.772 225 D CB 1.534 42.574 40.800 0.400 0.000 1.379 225 D HN 0.128 nan 8.370 nan 0.000 0.428 226 T N -1.253 113.460 114.554 0.265 0.000 3.044 226 T HA 0.084 4.456 4.350 0.037 0.000 0.250 226 T C 0.809 175.611 174.700 0.170 0.000 1.081 226 T CA -0.214 62.032 62.100 0.245 0.000 1.040 226 T CB 0.033 68.987 68.868 0.144 0.000 0.962 226 T HN 0.210 nan 8.240 nan 0.000 0.506 227 N N 2.257 121.044 118.700 0.145 0.000 2.402 227 N HA 0.092 4.854 4.740 0.037 0.000 0.259 227 N C 1.229 176.783 175.510 0.074 0.000 1.167 227 N CA 0.008 53.118 53.050 0.100 0.000 0.949 227 N CB 1.081 39.624 38.487 0.093 0.000 1.212 227 N HN 0.030 nan 8.380 nan 0.000 0.493 228 V N 3.268 123.224 119.914 0.070 0.000 2.324 228 V HA -0.254 3.889 4.120 0.037 0.000 0.250 228 V C 1.674 177.774 176.094 0.010 0.000 1.060 228 V CA 1.656 63.983 62.300 0.046 0.000 1.042 228 V CB -0.292 31.563 31.823 0.053 0.000 0.650 228 V HN 0.599 nan 8.190 nan 0.000 0.450 229 D N 0.424 120.839 120.400 0.025 0.000 2.123 229 D HA -0.159 4.503 4.640 0.037 0.000 0.196 229 D C 2.256 178.550 176.300 -0.010 0.000 0.992 229 D CA 1.766 55.781 54.000 0.024 0.000 0.833 229 D CB -0.311 40.513 40.800 0.041 0.000 0.954 229 D HN 0.473 nan 8.370 nan 0.000 0.455 230 A N 0.564 123.369 122.820 -0.026 0.000 1.902 230 A HA -0.146 4.197 4.320 0.037 0.000 0.217 230 A C 2.270 179.652 177.584 -0.337 0.000 1.181 230 A CA 1.030 53.012 52.037 -0.091 0.000 0.623 230 A CB -0.689 18.311 19.000 -0.000 0.000 0.818 230 A HN 0.135 nan 8.150 nan 0.000 0.443 231 L N -0.555 120.454 121.223 -0.356 0.000 2.046 231 L HA -0.108 4.254 4.340 0.037 0.000 0.208 231 L C 2.468 179.202 176.870 -0.226 0.000 1.077 231 L CA 1.350 55.937 54.840 -0.422 0.000 0.747 231 L CB -0.513 41.443 42.059 -0.172 0.000 0.896 231 L HN 0.352 nan 8.230 nan 0.000 0.432 232 L N -1.761 119.352 121.223 -0.183 0.000 2.156 232 L HA -0.151 4.212 4.340 0.037 0.000 0.208 232 L C 2.493 179.195 176.870 -0.280 0.000 1.095 232 L CA 0.689 55.341 54.840 -0.313 0.000 0.770 232 L CB -0.371 41.575 42.059 -0.189 0.000 0.914 232 L HN 0.222 nan 8.230 nan 0.000 0.439 233 S N -0.917 114.743 115.700 -0.067 0.000 2.355 233 S HA -0.231 4.262 4.470 0.037 0.000 0.222 233 S C 1.511 176.111 174.600 -0.001 0.000 1.031 233 S CA 1.337 59.559 58.200 0.037 0.000 0.993 233 S CB -0.393 62.841 63.200 0.056 0.000 0.859 233 S HN 0.559 nan 8.310 nan 0.000 0.453 234 W N 2.397 123.577 121.300 -0.200 0.000 2.358 234 W HA -0.112 4.570 4.660 0.036 0.000 0.303 234 W C 2.434 178.847 176.519 -0.178 0.000 1.208 234 W CA 1.320 58.566 57.345 -0.165 0.000 1.274 234 W CB -0.589 28.733 29.460 -0.229 0.000 1.138 234 W HN 0.263 nan 8.180 nan 0.000 0.515 235 A N -0.491 122.284 122.820 -0.076 0.000 1.883 235 A HA -0.249 4.094 4.320 0.037 0.000 0.217 235 A C 1.857 179.235 177.584 -0.343 0.000 1.186 235 A CA 1.919 53.803 52.037 -0.254 0.000 0.624 235 A CB -1.559 17.251 19.000 -0.318 0.000 0.822 235 A HN 0.570 nan 8.150 nan 0.000 0.444 236 Y N -0.339 119.875 120.300 -0.143 0.000 2.293 236 Y HA -0.144 4.428 4.550 0.036 0.000 0.291 236 Y C 2.590 178.375 175.900 -0.191 0.000 1.137 236 Y CA 1.130 59.149 58.100 -0.135 0.000 1.202 236 Y CB -0.082 38.333 38.460 -0.075 0.000 0.990 236 Y HN 0.404 nan 8.280 nan 0.000 0.537 237 E N -0.095 120.037 120.200 -0.113 0.000 2.072 237 E HA -0.157 4.215 4.350 0.037 0.000 0.190 237 E C 2.301 178.699 176.600 -0.335 0.000 0.982 237 E CA 1.463 57.753 56.400 -0.183 0.000 0.803 237 E CB -0.103 29.490 29.700 -0.178 0.000 0.755 237 E HN 0.416 nan 8.360 nan 0.000 0.453 238 S N -0.898 114.410 115.700 -0.653 0.000 2.436 238 S HA 0.068 4.560 4.470 0.037 0.000 0.228 238 S C 1.775 176.083 174.600 -0.486 0.000 1.014 238 S CA 0.679 58.410 58.200 -0.781 0.000 0.950 238 S CB 0.360 62.591 63.200 -1.615 0.000 0.784 238 S HN 0.380 nan 8.310 nan 0.000 0.504 239 G N 0.782 109.363 108.800 -0.366 0.000 2.176 239 G HA2 -0.034 3.949 3.960 0.037 0.000 0.253 239 G HA3 -0.034 3.949 3.960 0.037 0.000 0.253 239 G C 0.178 174.956 174.900 -0.204 0.000 0.979 239 G CA 0.110 45.090 45.100 -0.200 0.000 0.641 239 G HN 1.258 nan 8.290 nan 0.000 0.530 240 A N -0.426 122.213 122.820 -0.303 0.000 2.288 240 A HA 0.844 5.186 4.320 0.037 0.000 0.328 240 A C 0.483 177.970 177.584 -0.160 0.000 1.123 240 A CA -0.299 51.611 52.037 -0.212 0.000 0.861 240 A CB 0.948 19.875 19.000 -0.122 0.000 1.272 240 A HN 0.295 nan 8.150 nan 0.000 0.490 241 K N -0.734 119.524 120.400 -0.238 0.000 2.117 241 K HA 0.552 4.895 4.320 0.037 0.000 0.240 241 K C -0.596 175.938 176.600 -0.109 0.000 1.031 241 K CA -0.375 55.779 56.287 -0.221 0.000 0.909 241 K CB 1.143 33.410 32.500 -0.388 0.000 1.097 241 K HN 0.651 nan 8.250 nan 0.000 0.492 242 V N -1.370 118.478 119.914 -0.110 0.000 2.925 242 V HA 0.450 4.593 4.120 0.037 0.000 0.311 242 V C -0.724 175.321 176.094 -0.081 0.000 1.104 242 V CA -1.215 61.051 62.300 -0.055 0.000 0.954 242 V CB 0.982 32.841 31.823 0.060 0.000 1.022 242 V HN 0.467 nan 8.190 nan 0.000 0.427 243 F N 1.590 121.567 119.950 0.046 0.000 2.529 243 F HA 0.289 4.838 4.527 0.037 0.000 0.365 243 F C 1.165 177.016 175.800 0.085 0.000 1.102 243 F CA 0.252 58.244 58.000 -0.013 0.000 1.271 243 F CB 0.420 39.230 39.000 -0.317 0.000 1.120 243 F HN 0.666 nan 8.300 nan 0.000 0.579 244 D N 3.956 124.527 120.400 0.286 0.000 2.619 244 D HA 0.044 4.706 4.640 0.037 0.000 0.224 244 D C 1.081 177.452 176.300 0.117 0.000 1.133 244 D CA 0.194 54.303 54.000 0.182 0.000 1.017 244 D CB -0.390 40.472 40.800 0.103 0.000 1.077 244 D HN 0.362 nan 8.370 nan 0.000 0.503 245 F N 1.175 121.273 119.950 0.247 0.000 2.171 245 F HA -0.062 4.487 4.527 0.037 0.000 0.300 245 F C -0.552 175.370 175.800 0.204 0.000 1.090 245 F CA 0.723 58.828 58.000 0.174 0.000 1.293 245 F CB -1.069 38.063 39.000 0.220 0.000 1.013 245 F HN 0.337 nan 8.300 nan 0.000 0.486 246 P HA -0.212 nan 4.420 nan 0.000 0.215 246 P C 1.903 179.294 177.300 0.153 0.000 1.157 246 P CA 1.227 64.504 63.100 0.295 0.000 0.874 246 P CB -0.048 31.775 31.700 0.205 0.000 0.790 247 L N -1.654 119.605 121.223 0.060 0.000 2.083 247 L HA -0.171 4.191 4.340 0.037 0.000 0.209 247 L C 2.372 179.151 176.870 -0.152 0.000 1.083 247 L CA 1.712 56.526 54.840 -0.044 0.000 0.752 247 L CB -1.570 40.484 42.059 -0.009 0.000 0.899 247 L HN -0.077 nan 8.230 nan 0.000 0.433 248 Y N -0.529 119.520 120.300 -0.418 0.000 2.081 248 Y HA -0.347 4.226 4.550 0.037 0.000 0.280 248 Y C 2.222 177.857 175.900 -0.441 0.000 1.163 248 Y CA 2.219 59.926 58.100 -0.654 0.000 1.135 248 Y CB -0.818 37.013 38.460 -1.049 0.000 0.970 248 Y HN 0.305 nan 8.280 nan 0.000 0.498 249 Y N 0.381 120.579 120.300 -0.169 0.000 2.293 249 Y HA -0.132 4.440 4.550 0.037 0.000 0.291 249 Y C 2.313 178.065 175.900 -0.246 0.000 1.137 249 Y CA 1.386 59.344 58.100 -0.236 0.000 1.202 249 Y CB -0.386 38.065 38.460 -0.014 0.000 0.990 249 Y HN 0.021 nan 8.280 nan 0.000 0.537 250 K N -0.228 120.117 120.400 -0.092 0.000 2.103 250 K HA -0.053 4.289 4.320 0.037 0.000 0.204 250 K C 2.004 178.364 176.600 -0.401 0.000 1.052 250 K CA 1.041 57.209 56.287 -0.198 0.000 0.945 250 K CB -0.488 31.907 32.500 -0.175 0.000 0.722 250 K HN 0.420 nan 8.250 nan 0.000 0.443 251 M N 0.606 119.918 119.600 -0.479 0.000 2.159 251 M HA -0.184 4.319 4.480 0.037 0.000 0.263 251 M C 1.725 177.696 176.300 -0.547 0.000 1.063 251 M CA 1.575 56.441 55.300 -0.724 0.000 1.110 251 M CB -0.367 31.965 32.600 -0.447 0.000 1.374 251 M HN 0.036 nan 8.290 nan 0.000 0.411 252 D N 0.417 120.591 120.400 -0.376 0.000 2.097 252 D HA -0.173 4.489 4.640 0.037 0.000 0.195 252 D C 1.921 178.107 176.300 -0.190 0.000 0.989 252 D CA 1.230 55.081 54.000 -0.248 0.000 0.827 252 D CB 0.089 40.713 40.800 -0.294 0.000 0.966 252 D HN 0.181 nan 8.370 nan 0.000 0.456 253 E N 0.065 120.140 120.200 -0.208 0.000 2.070 253 E HA -0.219 4.154 4.350 0.037 0.000 0.197 253 E C 1.992 178.475 176.600 -0.195 0.000 1.004 253 E CA 1.290 57.589 56.400 -0.168 0.000 0.805 253 E CB -0.382 29.220 29.700 -0.163 0.000 0.744 253 E HN 0.407 nan 8.360 nan 0.000 0.451 254 A N 0.421 123.038 122.820 -0.337 0.000 1.843 254 A HA -0.028 4.314 4.320 0.037 0.000 0.213 254 A C 2.107 179.590 177.584 -0.168 0.000 1.202 254 A CA 0.775 52.601 52.037 -0.351 0.000 0.607 254 A CB -0.972 17.644 19.000 -0.640 0.000 0.847 254 A HN 0.208 nan 8.150 nan 0.000 0.445 255 F N -0.136 119.733 119.950 -0.134 0.000 2.293 255 F HA -0.105 4.443 4.527 0.036 0.000 0.300 255 F C 1.306 177.059 175.800 -0.078 0.000 1.086 255 F CA 0.652 58.585 58.000 -0.112 0.000 1.375 255 F CB 0.014 38.943 39.000 -0.118 0.000 1.045 255 F HN 0.159 nan 8.300 nan 0.000 0.516 256 D N -0.672 119.792 120.400 0.107 0.000 2.340 256 D HA -0.001 4.661 4.640 0.037 0.000 0.217 256 D C 0.440 176.765 176.300 0.042 0.000 1.081 256 D CA 0.438 54.492 54.000 0.090 0.000 0.842 256 D CB -0.196 40.652 40.800 0.080 0.000 0.934 256 D HN 0.245 nan 8.370 nan 0.000 0.511 257 N N 0.424 119.135 118.700 0.018 0.000 2.453 257 N HA -0.036 4.727 4.740 0.037 0.000 0.267 257 N C -0.894 174.619 175.510 0.004 0.000 1.482 257 N CA -0.184 52.867 53.050 0.002 0.000 0.841 257 N CB -0.134 38.340 38.487 -0.023 0.000 1.408 257 N HN -0.208 nan 8.380 nan 0.000 0.490 258 N N 1.293 120.008 118.700 0.024 0.000 2.699 258 N HA -0.222 4.540 4.740 0.037 0.000 0.256 258 N C -0.781 174.742 175.510 0.021 0.000 0.993 258 N CA 0.805 53.877 53.050 0.037 0.000 0.759 258 N CB -1.313 37.198 38.487 0.040 0.000 0.906 258 N HN 0.497 nan 8.380 nan 0.000 0.541 259 N N 0.279 118.973 118.700 -0.010 0.000 2.642 259 N HA 0.165 4.927 4.740 0.037 0.000 0.308 259 N C 0.753 176.211 175.510 -0.087 0.000 1.914 259 N CA -0.392 52.633 53.050 -0.042 0.000 0.893 259 N CB 0.214 38.659 38.487 -0.070 0.000 1.322 259 N HN 0.061 nan 8.380 nan 0.000 0.490 260 I N 0.990 121.537 120.570 -0.039 0.000 2.185 260 I HA -0.168 4.024 4.170 0.037 0.000 0.246 260 I C -0.794 175.214 176.117 -0.182 0.000 1.088 260 I CA 1.418 62.667 61.300 -0.085 0.000 1.347 260 I CB -2.019 36.020 38.000 0.064 0.000 1.041 260 I HN 0.308 nan 8.210 nan 0.000 0.415 261 P HA -0.147 nan 4.420 nan 0.000 0.218 261 P C 1.672 178.866 177.300 -0.177 0.000 1.146 261 P CA 1.900 64.879 63.100 -0.202 0.000 0.813 261 P CB 0.001 31.693 31.700 -0.014 0.000 0.778 262 A N -0.813 121.909 122.820 -0.164 0.000 1.902 262 A HA -0.181 4.162 4.320 0.037 0.000 0.217 262 A C 2.090 179.574 177.584 -0.168 0.000 1.181 262 A CA 1.457 53.398 52.037 -0.159 0.000 0.623 262 A CB -1.547 17.350 19.000 -0.172 0.000 0.818 262 A HN 0.176 nan 8.150 nan 0.000 0.443 263 L N -0.190 120.866 121.223 -0.279 0.000 2.072 263 L HA -0.045 4.318 4.340 0.037 0.000 0.205 263 L C 2.363 179.064 176.870 -0.282 0.000 1.079 263 L CA 1.694 56.322 54.840 -0.354 0.000 0.752 263 L CB -0.541 41.165 42.059 -0.588 0.000 0.906 263 L HN 0.138 nan 8.230 nan 0.000 0.436 264 V N -0.725 119.004 119.914 -0.308 0.000 2.287 264 V HA -0.367 3.776 4.120 0.037 0.000 0.248 264 V C 2.327 178.311 176.094 -0.184 0.000 1.053 264 V CA 2.321 64.429 62.300 -0.320 0.000 1.027 264 V CB -1.067 30.373 31.823 -0.638 0.000 0.646 264 V HN 0.616 nan 8.190 nan 0.000 0.447 265 Y N 1.211 121.367 120.300 -0.240 0.000 2.128 265 Y HA -0.281 4.293 4.550 0.041 0.000 0.284 265 Y C 2.408 178.240 175.900 -0.114 0.000 1.154 265 Y CA 1.922 59.934 58.100 -0.147 0.000 1.149 265 Y CB -0.474 37.912 38.460 -0.123 0.000 0.976 265 Y HN 0.162 nan 8.280 nan 0.000 0.505 266 A N 0.137 123.002 122.820 0.075 0.000 1.902 266 A HA -0.163 4.179 4.320 0.037 0.000 0.217 266 A C 2.230 179.772 177.584 -0.070 0.000 1.181 266 A CA 1.854 53.901 52.037 0.016 0.000 0.623 266 A CB -1.106 17.888 19.000 -0.011 0.000 0.818 266 A HN 0.567 nan 8.150 nan 0.000 0.443 267 L N -0.947 120.214 121.223 -0.103 0.000 2.141 267 L HA -0.165 4.197 4.340 0.037 0.000 0.209 267 L C 2.734 179.558 176.870 -0.076 0.000 1.094 267 L CA 0.913 55.707 54.840 -0.075 0.000 0.763 267 L CB -0.404 41.591 42.059 -0.107 0.000 0.908 267 L HN 0.381 nan 8.230 nan 0.000 0.437 268 Q N -0.201 119.516 119.800 -0.138 0.000 2.269 268 Q HA 0.008 4.371 4.340 0.037 0.000 0.201 268 Q C 0.840 176.728 176.000 -0.187 0.000 0.946 268 Q CA 0.823 56.536 55.803 -0.151 0.000 0.877 268 Q CB 0.085 28.713 28.738 -0.184 0.000 0.963 268 Q HN 0.560 nan 8.270 nan 0.000 0.472 269 N N -0.057 118.485 118.700 -0.264 0.000 2.389 269 N HA 0.125 4.888 4.740 0.037 0.000 0.260 269 N C 0.145 175.588 175.510 -0.111 0.000 1.191 269 N CA 0.416 53.320 53.050 -0.243 0.000 0.885 269 N CB 1.207 39.408 38.487 -0.476 0.000 1.162 269 N HN 0.212 nan 8.380 nan 0.000 0.512 270 G N 1.683 110.445 108.800 -0.064 0.000 2.305 270 G HA2 -0.319 3.664 3.960 0.037 0.000 0.287 270 G HA3 -0.319 3.664 3.960 0.037 0.000 0.287 270 G C 0.516 175.421 174.900 0.010 0.000 1.036 270 G CA 0.191 45.283 45.100 -0.013 0.000 0.887 270 G HN 0.480 nan 8.290 nan 0.000 0.505 271 Q N -0.331 119.475 119.800 0.010 0.000 2.222 271 Q HA 0.203 4.565 4.340 0.037 0.000 0.206 271 Q C 1.030 177.061 176.000 0.053 0.000 0.877 271 Q CA 0.884 56.713 55.803 0.043 0.000 0.958 271 Q CB 0.491 29.268 28.738 0.065 0.000 1.075 271 Q HN 0.755 nan 8.270 nan 0.000 0.483 272 T N -4.962 109.620 114.554 0.048 0.000 2.903 272 T HA 0.334 4.707 4.350 0.037 0.000 0.299 272 T C 0.864 175.603 174.700 0.065 0.000 1.093 272 T CA -0.771 61.367 62.100 0.065 0.000 1.002 272 T CB 1.589 70.494 68.868 0.060 0.000 1.127 272 T HN -0.179 nan 8.240 nan 0.000 0.488 273 V N 1.915 121.872 119.914 0.072 0.000 2.307 273 V HA -0.090 4.052 4.120 0.037 0.000 0.245 273 V C 2.740 178.856 176.094 0.036 0.000 1.045 273 V CA 1.706 64.034 62.300 0.047 0.000 1.024 273 V CB -0.702 31.149 31.823 0.046 0.000 0.651 273 V HN 0.796 nan 8.190 nan 0.000 0.449 274 V N 1.291 121.239 119.914 0.058 0.000 2.392 274 V HA -0.236 3.906 4.120 0.037 0.000 0.249 274 V C 2.625 178.735 176.094 0.027 0.000 1.059 274 V CA 2.672 64.994 62.300 0.036 0.000 1.051 274 V CB -0.254 31.641 31.823 0.120 0.000 0.658 274 V HN 0.804 nan 8.190 nan 0.000 0.455 275 S N -1.077 114.678 115.700 0.091 0.000 2.522 275 S HA -0.012 4.480 4.470 0.037 0.000 0.227 275 S C 1.945 176.561 174.600 0.028 0.000 0.986 275 S CA 0.609 58.856 58.200 0.078 0.000 0.929 275 S CB -0.245 63.008 63.200 0.090 0.000 0.769 275 S HN 0.649 nan 8.310 nan 0.000 0.529 276 R N 0.496 121.012 120.500 0.027 0.000 2.103 276 R HA 0.251 4.614 4.340 0.037 0.000 0.212 276 R C -0.313 176.017 176.300 0.050 0.000 1.107 276 R CA 0.788 56.913 56.100 0.040 0.000 1.025 276 R CB 0.082 30.415 30.300 0.056 0.000 0.929 276 R HN 0.331 nan 8.270 nan 0.000 0.456 277 D N 0.284 120.702 120.400 0.030 0.000 2.336 277 D HA 0.133 4.795 4.640 0.037 0.000 0.248 277 D C -2.138 174.110 176.300 -0.087 0.000 1.326 277 D CA -1.821 52.206 54.000 0.045 0.000 0.973 277 D CB 1.850 42.749 40.800 0.165 0.000 1.255 277 D HN -0.077 nan 8.370 nan 0.000 0.558 278 P HA -0.003 nan 4.420 nan 0.000 0.234 278 P C 0.973 177.973 177.300 -0.500 0.000 1.167 278 P CA 0.300 63.123 63.100 -0.462 0.000 0.763 278 P CB -0.080 31.225 31.700 -0.657 0.000 0.835 279 F N -0.252 119.706 119.950 0.013 0.000 2.776 279 F HA 0.202 4.751 4.527 0.037 0.000 0.300 279 F C 2.144 177.947 175.800 0.004 0.000 1.116 279 F CA 0.228 58.240 58.000 0.020 0.000 1.375 279 F CB 0.027 39.044 39.000 0.028 0.000 1.109 279 F HN -0.223 nan 8.300 nan 0.000 0.585 280 K N 0.356 120.805 120.400 0.082 0.000 2.391 280 K HA 0.358 4.700 4.320 0.037 0.000 0.197 280 K C 0.490 177.069 176.600 -0.035 0.000 1.087 280 K CA 0.204 56.489 56.287 -0.003 0.000 1.012 280 K CB 0.394 32.852 32.500 -0.069 0.000 0.925 280 K HN 0.030 nan 8.250 nan 0.000 0.547 281 A N 1.868 124.677 122.820 -0.018 0.000 2.354 281 A HA 0.395 4.737 4.320 0.037 0.000 0.281 281 A C -0.129 177.478 177.584 0.038 0.000 1.174 281 A CA -0.294 51.748 52.037 0.007 0.000 0.828 281 A CB 0.409 19.417 19.000 0.014 0.000 1.099 281 A HN -0.067 nan 8.150 nan 0.000 0.516 282 V N 4.343 124.283 119.914 0.043 0.000 2.311 282 V HA 0.348 4.491 4.120 0.037 0.000 0.275 282 V C 0.722 176.960 176.094 0.240 0.000 1.022 282 V CA -0.099 62.262 62.300 0.102 0.000 0.830 282 V CB 1.030 32.805 31.823 -0.079 0.000 1.012 282 V HN 1.037 nan 8.190 nan 0.000 0.452 283 T N 2.812 117.498 114.554 0.221 0.000 2.913 283 T HA 0.824 5.196 4.350 0.037 0.000 0.287 283 T C -0.643 174.239 174.700 0.302 0.000 1.008 283 T CA -0.437 61.786 62.100 0.205 0.000 1.067 283 T CB 1.444 70.389 68.868 0.129 0.000 0.996 283 T HN 0.651 nan 8.240 nan 0.000 0.513 284 F N -1.054 118.896 119.950 -0.001 0.000 2.693 284 F HA 0.653 5.203 4.527 0.039 0.000 0.309 284 F C -0.348 175.374 175.800 -0.131 0.000 1.129 284 F CA -1.498 56.466 58.000 -0.059 0.000 0.948 284 F CB 0.685 39.607 39.000 -0.130 0.000 1.315 284 F HN 0.265 nan 8.300 nan 0.000 0.447 285 V N 0.936 120.754 119.914 -0.159 0.000 3.125 285 V HA 0.678 4.821 4.120 0.037 0.000 0.249 285 V C 0.706 176.787 176.094 -0.022 0.000 1.113 285 V CA 0.917 63.048 62.300 -0.281 0.000 1.106 285 V CB 0.223 31.553 31.823 -0.821 0.000 0.768 285 V HN 1.192 nan 8.190 nan 0.000 0.468 286 A N 0.820 123.681 122.820 0.069 0.000 2.586 286 A HA 0.715 5.057 4.320 0.037 0.000 0.291 286 A C -1.309 175.970 177.584 -0.509 0.000 1.062 286 A CA -0.206 51.743 52.037 -0.147 0.000 0.666 286 A CB 1.469 20.346 19.000 -0.205 0.000 1.281 286 A HN 0.383 nan 8.150 nan 0.000 0.421 287 N N -1.375 116.815 118.700 -0.850 0.000 3.316 287 N HA 0.320 5.083 4.740 0.037 0.000 0.300 287 N C 0.428 175.520 175.510 -0.696 0.000 1.567 287 N CA -0.015 52.514 53.050 -0.867 0.000 0.821 287 N CB 0.064 38.127 38.487 -0.708 0.000 1.748 287 N HN 0.748 nan 8.380 nan 0.000 0.603 288 H N -1.929 116.967 119.070 -0.291 0.000 2.545 288 H HA 0.143 4.722 4.556 0.037 0.000 0.282 288 H C -0.546 174.853 175.328 0.117 0.000 1.020 288 H CA 1.015 57.141 56.048 0.130 0.000 1.243 288 H CB -0.115 29.828 29.762 0.301 0.000 1.377 288 H HN 0.518 nan 8.280 nan 0.000 0.581 289 D N 0.343 120.450 120.400 -0.488 0.000 2.394 289 D HA 0.047 4.709 4.640 0.037 0.000 0.226 289 D C 0.408 176.704 176.300 -0.006 0.000 0.990 289 D CA 0.921 54.760 54.000 -0.268 0.000 0.902 289 D CB 0.696 41.386 40.800 -0.183 0.000 1.038 289 D HN 0.333 nan 8.370 nan 0.000 0.499 290 T N -0.313 114.194 114.554 -0.077 0.000 2.952 290 T HA 0.393 4.766 4.350 0.037 0.000 0.305 290 T C -2.129 172.600 174.700 0.049 0.000 1.064 290 T CA -0.642 61.523 62.100 0.109 0.000 1.008 290 T CB 1.643 70.691 68.868 0.300 0.000 1.078 290 T HN -0.249 nan 8.240 nan 0.000 0.459 291 D N 4.026 124.537 120.400 0.184 0.000 2.823 291 D HA 0.185 4.848 4.640 0.037 0.000 0.255 291 D C 1.105 177.538 176.300 0.221 0.000 1.257 291 D CA -0.365 53.742 54.000 0.179 0.000 0.803 291 D CB -0.039 40.847 40.800 0.143 0.000 1.384 291 D HN 0.658 nan 8.370 nan 0.000 0.541 292 I N -1.741 118.978 120.570 0.248 0.000 3.603 292 I HA 0.373 4.565 4.170 0.037 0.000 0.297 292 I C 0.303 176.478 176.117 0.097 0.000 1.269 292 I CA -0.001 61.387 61.300 0.146 0.000 1.361 292 I CB 0.192 38.253 38.000 0.102 0.000 1.063 292 I HN 0.009 nan 8.210 nan 0.000 0.448 293 I N 2.034 122.647 120.570 0.072 0.000 2.347 293 I HA -0.013 4.179 4.170 0.037 0.000 0.294 293 I C 0.864 177.076 176.117 0.157 0.000 1.090 293 I CA -0.180 61.160 61.300 0.067 0.000 1.314 293 I CB 0.709 38.705 38.000 -0.007 0.000 1.423 293 I HN 0.468 nan 8.210 nan 0.000 0.503 294 W N 6.454 127.772 121.300 0.029 0.000 2.443 294 W HA -0.007 4.675 4.660 0.037 0.000 0.296 294 W C 0.566 177.146 176.519 0.101 0.000 1.202 294 W CA 0.551 57.925 57.345 0.048 0.000 1.312 294 W CB 0.275 29.760 29.460 0.041 0.000 1.120 294 W HN 0.433 nan 8.180 nan 0.000 0.536 295 N N 2.347 121.175 118.700 0.213 0.000 3.124 295 N HA 0.026 4.788 4.740 0.037 0.000 0.284 295 N C 0.772 176.342 175.510 0.099 0.000 1.209 295 N CA 0.415 53.586 53.050 0.202 0.000 1.149 295 N CB 0.313 38.920 38.487 0.200 0.000 1.434 295 N HN 0.225 nan 8.380 nan 0.000 0.529 296 K N 0.039 120.434 120.400 -0.008 0.000 2.283 296 K HA -0.087 4.256 4.320 0.037 0.000 0.202 296 K C 0.880 177.461 176.600 -0.032 0.000 1.048 296 K CA 0.927 57.174 56.287 -0.067 0.000 0.948 296 K CB 0.060 32.513 32.500 -0.079 0.000 0.742 296 K HN 0.389 nan 8.250 nan 0.000 0.458 297 Y N 1.364 121.773 120.300 0.183 0.000 2.114 297 Y HA -0.159 4.413 4.550 0.037 0.000 0.284 297 Y C -0.565 175.355 175.900 0.034 0.000 1.143 297 Y CA 1.292 59.526 58.100 0.224 0.000 1.135 297 Y CB -1.188 37.509 38.460 0.394 0.000 0.980 297 Y HN 0.120 nan 8.280 nan 0.000 0.499 298 P HA -0.110 nan 4.420 nan 0.000 0.221 298 P C 1.081 178.058 177.300 -0.539 0.000 1.150 298 P CA 1.920 64.847 63.100 -0.288 0.000 0.800 298 P CB -0.039 31.382 31.700 -0.465 0.000 0.787 299 A N -0.620 121.965 122.820 -0.392 0.000 1.898 299 A HA -0.189 4.154 4.320 0.037 0.000 0.216 299 A C 2.207 179.753 177.584 -0.062 0.000 1.181 299 A CA 1.255 53.199 52.037 -0.155 0.000 0.620 299 A CB -1.772 17.184 19.000 -0.075 0.000 0.819 299 A HN 0.061 nan 8.150 nan 0.000 0.442 300 Y N -0.168 120.105 120.300 -0.045 0.000 2.263 300 Y HA 0.020 4.593 4.550 0.037 0.000 0.292 300 Y C 2.889 178.745 175.900 -0.073 0.000 1.130 300 Y CA 0.508 58.589 58.100 -0.031 0.000 1.179 300 Y CB -0.572 37.846 38.460 -0.070 0.000 0.998 300 Y HN 0.326 nan 8.280 nan 0.000 0.532 301 A N -0.449 122.309 122.820 -0.103 0.000 1.908 301 A HA -0.252 4.091 4.320 0.037 0.000 0.218 301 A C 2.147 179.752 177.584 0.035 0.000 1.181 301 A CA 1.752 53.612 52.037 -0.295 0.000 0.627 301 A CB -1.278 17.229 19.000 -0.823 0.000 0.818 301 A HN 0.505 nan 8.150 nan 0.000 0.445 302 F N 1.176 121.133 119.950 0.011 0.000 2.098 302 F HA -0.096 4.452 4.527 0.034 0.000 0.294 302 F C 2.061 178.016 175.800 0.258 0.000 1.107 302 F CA 1.815 59.950 58.000 0.225 0.000 1.234 302 F CB -0.204 38.964 39.000 0.280 0.000 1.002 302 F HN 0.314 nan 8.300 nan 0.000 0.472 303 I N -1.220 119.514 120.570 0.274 0.000 2.676 303 I HA -0.133 4.059 4.170 0.037 0.000 0.259 303 I C 1.481 177.673 176.117 0.125 0.000 1.194 303 I CA 1.359 62.763 61.300 0.173 0.000 1.473 303 I CB -0.599 37.507 38.000 0.176 0.000 1.096 303 I HN 0.174 nan 8.210 nan 0.000 0.443 304 L N 1.171 122.484 121.223 0.150 0.000 2.567 304 L HA 0.091 4.453 4.340 0.037 0.000 0.225 304 L C 1.936 178.957 176.870 0.252 0.000 1.119 304 L CA 0.957 55.899 54.840 0.171 0.000 0.871 304 L CB -0.152 41.996 42.059 0.148 0.000 1.036 304 L HN 0.484 nan 8.230 nan 0.000 0.459 305 T N -5.493 109.177 114.554 0.194 0.000 2.975 305 T HA 0.070 4.442 4.350 0.037 0.000 0.261 305 T C 0.304 175.155 174.700 0.251 0.000 0.984 305 T CA -0.171 62.060 62.100 0.218 0.000 0.911 305 T CB -0.006 68.988 68.868 0.209 0.000 1.127 305 T HN -0.001 nan 8.240 nan 0.000 0.514 306 Y N 2.211 122.444 120.300 -0.111 0.000 2.436 306 Y HA 0.580 5.151 4.550 0.034 0.000 0.336 306 Y C 0.449 176.230 175.900 -0.199 0.000 1.318 306 Y CA -1.537 56.328 58.100 -0.392 0.000 1.493 306 Y CB 0.792 38.572 38.460 -1.132 0.000 1.547 306 Y HN 0.082 nan 8.280 nan 0.000 0.549 307 E N 0.579 120.072 120.200 -1.179 0.000 2.397 307 E HA 0.441 4.813 4.350 0.037 0.000 0.254 307 E C -0.137 176.243 176.600 -0.366 0.000 1.231 307 E CA 0.516 56.473 56.400 -0.739 0.000 0.954 307 E CB 0.223 29.366 29.700 -0.928 0.000 1.024 307 E HN 0.950 nan 8.360 nan 0.000 0.481 308 G N 0.442 109.101 108.800 -0.236 0.000 2.655 308 G HA2 -0.234 3.748 3.960 0.037 0.000 0.680 308 G HA3 -0.234 3.748 3.960 0.037 0.000 0.680 308 G C -1.056 173.863 174.900 0.032 0.000 1.302 308 G CA -0.502 44.546 45.100 -0.086 0.000 0.872 308 G HN 0.511 nan 8.290 nan 0.000 0.540 309 Q N 0.852 120.699 119.800 0.079 0.000 2.368 309 Q HA 0.581 4.944 4.340 0.037 0.000 0.263 309 Q C -2.254 173.802 176.000 0.093 0.000 1.009 309 Q CA -2.059 53.809 55.803 0.110 0.000 0.818 309 Q CB 2.124 30.977 28.738 0.191 0.000 1.239 309 Q HN 0.543 nan 8.270 nan 0.000 0.464 310 P HA 0.124 nan 4.420 nan 0.000 0.278 310 P C -0.958 176.389 177.300 0.078 0.000 1.238 310 P CA -0.295 62.830 63.100 0.042 0.000 0.794 310 P CB 1.557 33.226 31.700 -0.052 0.000 0.955 311 V N 4.477 124.509 119.914 0.197 0.000 2.540 311 V HA 0.376 4.519 4.120 0.037 0.000 0.302 311 V C 0.481 176.741 176.094 0.276 0.000 1.035 311 V CA -0.726 61.715 62.300 0.234 0.000 0.873 311 V CB 1.780 33.835 31.823 0.386 0.000 0.992 311 V HN 0.422 nan 8.190 nan 0.000 0.428 312 I N 4.532 125.199 120.570 0.162 0.000 2.359 312 I HA 0.341 4.533 4.170 0.037 0.000 0.294 312 I C -0.514 175.715 176.117 0.187 0.000 0.987 312 I CA -0.475 60.935 61.300 0.184 0.000 1.225 312 I CB 1.390 39.314 38.000 -0.128 0.000 1.366 312 I HN 0.518 nan 8.210 nan 0.000 0.466 313 F N 6.991 127.035 119.950 0.157 0.000 2.472 313 F HA 0.066 4.616 4.527 0.038 0.000 0.364 313 F C 0.893 176.716 175.800 0.038 0.000 1.090 313 F CA -0.358 57.688 58.000 0.077 0.000 1.188 313 F CB 0.300 39.393 39.000 0.155 0.000 1.105 313 F HN 0.422 nan 8.300 nan 0.000 0.536 314 Y N 5.193 125.229 120.300 -0.440 0.000 2.029 314 Y HA -0.398 4.174 4.550 0.037 0.000 0.269 314 Y C 2.607 178.279 175.900 -0.380 0.000 1.201 314 Y CA 2.775 60.676 58.100 -0.332 0.000 1.115 314 Y CB -0.271 38.109 38.460 -0.133 0.000 0.945 314 Y HN 0.696 nan 8.280 nan 0.000 0.497 315 R N 0.681 120.717 120.500 -0.775 0.000 2.105 315 R HA -0.172 4.191 4.340 0.037 0.000 0.239 315 R C 1.814 177.741 176.300 -0.621 0.000 1.135 315 R CA 2.132 57.693 56.100 -0.899 0.000 0.967 315 R CB -0.495 28.938 30.300 -1.445 0.000 0.861 315 R HN 0.481 nan 8.270 nan 0.000 0.442 316 D N -0.905 119.371 120.400 -0.206 0.000 2.117 316 D HA -0.163 4.499 4.640 0.037 0.000 0.198 316 D C 1.557 177.790 176.300 -0.112 0.000 0.982 316 D CA 1.085 55.113 54.000 0.046 0.000 0.828 316 D CB -0.241 40.719 40.800 0.267 0.000 0.967 316 D HN 0.218 nan 8.370 nan 0.000 0.464 317 F N 1.426 121.172 119.950 -0.338 0.000 2.163 317 F HA -0.073 4.476 4.527 0.037 0.000 0.297 317 F C 2.053 177.662 175.800 -0.319 0.000 1.094 317 F CA 1.036 58.826 58.000 -0.351 0.000 1.290 317 F CB 0.449 39.197 39.000 -0.420 0.000 1.017 317 F HN -0.223 nan 8.300 nan 0.000 0.483 318 E N -0.507 119.516 120.200 -0.296 0.000 2.460 318 E HA 0.036 4.409 4.350 0.037 0.000 0.200 318 E C 1.315 177.771 176.600 -0.239 0.000 1.011 318 E CA 0.448 56.671 56.400 -0.296 0.000 0.912 318 E CB 0.413 29.793 29.700 -0.534 0.000 0.953 318 E HN 0.596 nan 8.360 nan 0.000 0.494 319 E N -1.330 118.682 120.200 -0.314 0.000 2.564 319 E HA 0.043 4.415 4.350 0.037 0.000 0.203 319 E C 1.414 177.970 176.600 -0.073 0.000 0.867 319 E CA -0.139 56.102 56.400 -0.265 0.000 1.250 319 E CB 0.272 29.647 29.700 -0.542 0.000 1.215 319 E HN 0.108 nan 8.360 nan 0.000 0.566 320 W N 1.294 122.549 121.300 -0.075 0.000 2.683 320 W HA 0.327 5.009 4.660 0.037 0.000 0.267 320 W C 0.910 177.389 176.519 -0.067 0.000 1.243 320 W CA 0.129 57.438 57.345 -0.060 0.000 1.380 320 W CB -0.067 29.359 29.460 -0.057 0.000 1.063 320 W HN -0.045 nan 8.180 nan 0.000 0.599 321 L N 1.154 122.438 121.223 0.101 0.000 2.365 321 L HA 0.309 4.671 4.340 0.037 0.000 0.267 321 L C 0.782 177.642 176.870 -0.016 0.000 1.033 321 L CA -0.905 53.950 54.840 0.025 0.000 0.802 321 L CB 0.294 42.248 42.059 -0.175 0.000 1.267 321 L HN -0.268 nan 8.230 nan 0.000 0.457 322 N N 1.639 120.380 118.700 0.069 0.000 2.406 322 N HA -0.053 4.709 4.740 0.037 0.000 0.269 322 N C 0.739 176.138 175.510 -0.185 0.000 1.210 322 N CA 0.390 53.413 53.050 -0.045 0.000 0.966 322 N CB 0.677 39.117 38.487 -0.077 0.000 1.293 322 N HN 0.582 nan 8.380 nan 0.000 0.491 323 K N 3.121 123.340 120.400 -0.301 0.000 2.089 323 K HA -0.207 4.135 4.320 0.037 0.000 0.210 323 K C 0.394 176.758 176.600 -0.392 0.000 1.048 323 K CA 1.619 57.571 56.287 -0.559 0.000 0.926 323 K CB 0.206 32.315 32.500 -0.651 0.000 0.714 323 K HN 0.491 nan 8.250 nan 0.000 0.448 324 D N 0.558 120.819 120.400 -0.232 0.000 2.182 324 D HA -0.149 4.513 4.640 0.037 0.000 0.201 324 D C 1.786 178.018 176.300 -0.113 0.000 0.986 324 D CA 0.929 54.843 54.000 -0.143 0.000 0.847 324 D CB 0.036 40.770 40.800 -0.110 0.000 0.942 324 D HN 0.160 nan 8.370 nan 0.000 0.467 325 K N 0.456 120.769 120.400 -0.145 0.000 2.097 325 K HA -0.002 4.340 4.320 0.037 0.000 0.205 325 K C 2.345 178.937 176.600 -0.014 0.000 1.050 325 K CA 0.250 56.483 56.287 -0.090 0.000 0.938 325 K CB -0.433 31.971 32.500 -0.160 0.000 0.718 325 K HN 0.277 nan 8.250 nan 0.000 0.442 326 L N 0.251 121.423 121.223 -0.086 0.000 2.109 326 L HA -0.039 4.324 4.340 0.037 0.000 0.207 326 L C 2.350 179.275 176.870 0.091 0.000 1.086 326 L CA 0.691 55.501 54.840 -0.049 0.000 0.760 326 L CB -0.337 41.654 42.059 -0.113 0.000 0.910 326 L HN 0.042 nan 8.230 nan 0.000 0.437 327 I N 0.184 120.810 120.570 0.094 0.000 2.286 327 I HA -0.331 3.861 4.170 0.037 0.000 0.248 327 I C 2.499 178.729 176.117 0.189 0.000 1.115 327 I CA 1.396 62.805 61.300 0.181 0.000 1.392 327 I CB -0.477 37.595 38.000 0.120 0.000 1.065 327 I HN 0.456 nan 8.210 nan 0.000 0.418 328 N N 1.579 120.350 118.700 0.119 0.000 2.120 328 N HA -0.170 4.592 4.740 0.037 0.000 0.188 328 N C 2.016 177.667 175.510 0.235 0.000 1.024 328 N CA 1.314 54.446 53.050 0.137 0.000 0.852 328 N CB 0.008 38.526 38.487 0.053 0.000 1.003 328 N HN 0.324 nan 8.380 nan 0.000 0.424 329 L N 0.682 122.017 121.223 0.188 0.000 2.156 329 L HA -0.044 4.319 4.340 0.037 0.000 0.208 329 L C 2.358 179.360 176.870 0.221 0.000 1.095 329 L CA 0.479 55.432 54.840 0.189 0.000 0.770 329 L CB -0.198 41.931 42.059 0.117 0.000 0.914 329 L HN 0.177 nan 8.230 nan 0.000 0.439 330 I N -1.442 119.261 120.570 0.222 0.000 2.252 330 I HA -0.304 3.888 4.170 0.037 0.000 0.245 330 I C 2.370 178.673 176.117 0.311 0.000 1.102 330 I CA 1.478 62.917 61.300 0.232 0.000 1.385 330 I CB -0.302 37.818 38.000 0.201 0.000 1.064 330 I HN 0.393 nan 8.210 nan 0.000 0.414 331 W N 1.853 123.251 121.300 0.163 0.000 2.358 331 W HA -0.198 4.484 4.660 0.037 0.000 0.303 331 W C 2.237 178.784 176.519 0.046 0.000 1.208 331 W CA 1.607 58.994 57.345 0.069 0.000 1.274 331 W CB -0.121 29.323 29.460 -0.026 0.000 1.138 331 W HN -0.012 nan 8.180 nan 0.000 0.515 332 I N -0.541 120.235 120.570 0.342 0.000 2.252 332 I HA -0.366 3.826 4.170 0.037 0.000 0.245 332 I C 2.804 178.913 176.117 -0.014 0.000 1.102 332 I CA 1.752 63.143 61.300 0.151 0.000 1.385 332 I CB -1.016 37.127 38.000 0.237 0.000 1.064 332 I HN 0.150 nan 8.210 nan 0.000 0.414 333 H N 1.287 120.358 119.070 0.001 0.000 2.319 333 H HA -0.208 4.370 4.556 0.037 0.000 0.299 333 H C 1.358 176.622 175.328 -0.107 0.000 1.092 333 H CA 2.202 58.235 56.048 -0.025 0.000 1.302 333 H CB 0.047 29.821 29.762 0.019 0.000 1.373 333 H HN 0.285 nan 8.280 nan 0.000 0.497 334 D N -1.088 119.222 120.400 -0.149 0.000 2.277 334 D HA -0.014 4.648 4.640 0.037 0.000 0.208 334 D C 1.630 177.560 176.300 -0.616 0.000 0.962 334 D CA 0.761 54.566 54.000 -0.325 0.000 0.865 334 D CB -0.046 40.636 40.800 -0.197 0.000 0.939 334 D HN 0.553 nan 8.370 nan 0.000 0.510 335 H N -1.345 117.304 119.070 -0.702 0.000 2.557 335 H HA 0.324 4.902 4.556 0.037 0.000 0.281 335 H C 1.596 176.626 175.328 -0.497 0.000 0.990 335 H CA 0.581 56.167 56.048 -0.770 0.000 1.278 335 H CB 0.617 29.510 29.762 -1.448 0.000 1.451 335 H HN 0.003 nan 8.280 nan 0.000 0.516 336 L N -1.034 120.012 121.223 -0.294 0.000 2.624 336 L HA 0.408 4.770 4.340 0.037 0.000 0.222 336 L C 0.996 177.806 176.870 -0.100 0.000 1.046 336 L CA 0.099 54.846 54.840 -0.156 0.000 0.872 336 L CB 0.274 42.253 42.059 -0.133 0.000 1.190 336 L HN 0.009 nan 8.230 nan 0.000 0.487 337 A N 1.604 124.333 122.820 -0.152 0.000 2.993 337 A HA 0.516 4.858 4.320 0.037 0.000 0.281 337 A C 0.503 177.980 177.584 -0.178 0.000 1.847 337 A CA 0.524 52.483 52.037 -0.129 0.000 1.470 337 A CB -1.315 17.596 19.000 -0.148 0.000 1.028 337 A HN 0.302 nan 8.150 nan 0.000 0.604 338 G N -0.453 108.291 108.800 -0.094 0.000 2.672 338 G HA2 0.790 4.772 3.960 0.037 0.000 0.292 338 G HA3 0.790 4.772 3.960 0.037 0.000 0.292 338 G C 0.023 174.896 174.900 -0.045 0.000 1.375 338 G CA 0.025 45.070 45.100 -0.091 0.000 0.890 338 G HN 1.931 nan 8.290 nan 0.000 0.476 339 G N -0.570 108.203 108.800 -0.046 0.000 2.728 339 G HA2 0.315 4.298 3.960 0.037 0.000 0.294 339 G HA3 0.315 4.298 3.960 0.037 0.000 0.294 339 G C 0.446 175.319 174.900 -0.045 0.000 1.342 339 G CA 0.462 45.545 45.100 -0.028 0.000 0.866 339 G HN 2.171 nan 8.290 nan 0.000 0.534 340 S N -1.400 114.285 115.700 -0.025 0.000 2.617 340 S HA 0.720 5.213 4.470 0.037 0.000 0.259 340 S C 0.356 174.954 174.600 -0.004 0.000 1.301 340 S CA 0.817 58.999 58.200 -0.031 0.000 0.984 340 S CB 1.522 64.719 63.200 -0.006 0.000 0.954 340 S HN 1.458 nan 8.310 nan 0.000 0.572 341 T N 1.200 115.758 114.554 0.006 0.000 2.863 341 T HA 0.635 5.007 4.350 0.037 0.000 0.285 341 T C -0.874 173.889 174.700 0.104 0.000 1.009 341 T CA -0.534 61.613 62.100 0.077 0.000 0.989 341 T CB 1.641 70.555 68.868 0.077 0.000 1.004 341 T HN 0.695 nan 8.240 nan 0.000 0.455 342 T N 2.882 117.531 114.554 0.159 0.000 2.881 342 T HA 0.472 4.844 4.350 0.037 0.000 0.291 342 T C 0.006 174.832 174.700 0.210 0.000 0.990 342 T CA -0.513 61.674 62.100 0.145 0.000 0.976 342 T CB 0.569 69.502 68.868 0.109 0.000 0.970 342 T HN 0.449 nan 8.240 nan 0.000 0.438 343 I N 3.754 124.439 120.570 0.191 0.000 2.416 343 I HA 0.138 4.331 4.170 0.037 0.000 0.288 343 I C 1.448 177.694 176.117 0.215 0.000 1.051 343 I CA -0.186 61.261 61.300 0.245 0.000 1.375 343 I CB 1.249 39.371 38.000 0.204 0.000 1.407 343 I HN 0.530 nan 8.210 nan 0.000 0.516 344 V N 4.146 124.192 119.914 0.219 0.000 3.661 344 V HA 0.281 4.424 4.120 0.037 0.000 0.271 344 V C -0.173 176.056 176.094 0.226 0.000 1.315 344 V CA 0.031 62.432 62.300 0.170 0.000 1.072 344 V CB -0.452 31.426 31.823 0.092 0.000 0.830 344 V HN 0.713 nan 8.190 nan 0.000 0.443 345 Y N 0.749 121.112 120.300 0.106 0.000 2.620 345 Y HA 0.622 5.193 4.550 0.035 0.000 0.331 345 Y C -1.672 174.342 175.900 0.190 0.000 1.173 345 Y CA -1.578 56.556 58.100 0.057 0.000 1.076 345 Y CB 1.748 40.180 38.460 -0.046 0.000 1.336 345 Y HN 0.392 nan 8.280 nan 0.000 0.459 346 Y N 3.109 122.847 120.300 -0.937 0.000 2.638 346 Y HA 0.654 5.222 4.550 0.031 0.000 0.334 346 Y C -2.074 173.471 175.900 -0.591 0.000 1.182 346 Y CA -0.876 56.934 58.100 -0.483 0.000 1.102 346 Y CB 1.055 39.425 38.460 -0.149 0.000 1.343 346 Y HN 0.672 nan 8.280 nan 0.000 0.463 347 D N 0.516 120.916 120.400 0.001 0.000 3.057 347 D HA 0.145 4.808 4.640 0.037 0.000 0.328 347 D C 0.322 176.731 176.300 0.181 0.000 1.317 347 D CA -0.089 53.934 54.000 0.038 0.000 0.973 347 D CB -0.162 40.669 40.800 0.052 0.000 1.424 347 D HN 0.668 nan 8.370 nan 0.000 0.569 348 N N 0.262 119.042 118.700 0.133 0.000 2.166 348 N HA -0.199 4.564 4.740 0.037 0.000 0.186 348 N C 0.315 175.897 175.510 0.121 0.000 1.019 348 N CA 2.207 55.323 53.050 0.110 0.000 0.856 348 N CB -0.500 38.033 38.487 0.078 0.000 0.993 348 N HN 0.555 nan 8.380 nan 0.000 0.426 349 D N -1.696 118.794 120.400 0.150 0.000 2.469 349 D HA 0.215 4.878 4.640 0.037 0.000 0.215 349 D C -0.434 175.997 176.300 0.219 0.000 1.154 349 D CA -0.299 53.795 54.000 0.156 0.000 0.832 349 D CB 0.002 40.875 40.800 0.122 0.000 1.008 349 D HN 0.329 nan 8.370 nan 0.000 0.506 350 E N -0.159 120.213 120.200 0.286 0.000 2.317 350 E HA 0.596 4.968 4.350 0.037 0.000 0.270 350 E C -1.668 175.170 176.600 0.397 0.000 0.885 350 E CA -1.204 55.436 56.400 0.399 0.000 0.760 350 E CB 2.700 32.725 29.700 0.542 0.000 1.227 350 E HN -0.013 nan 8.360 nan 0.000 0.434 351 L N 3.518 124.998 121.223 0.428 0.000 2.476 351 L HA 0.529 4.891 4.340 0.037 0.000 0.269 351 L C -1.955 175.132 176.870 0.362 0.000 0.965 351 L CA -0.204 54.878 54.840 0.403 0.000 0.845 351 L CB 1.273 43.587 42.059 0.425 0.000 1.259 351 L HN 0.551 nan 8.230 nan 0.000 0.403 352 I N 6.115 126.854 120.570 0.282 0.000 2.436 352 I HA 0.556 4.749 4.170 0.037 0.000 0.289 352 I C -1.021 175.235 176.117 0.233 0.000 1.010 352 I CA -0.614 60.741 61.300 0.092 0.000 1.098 352 I CB 1.533 39.439 38.000 -0.157 0.000 1.266 352 I HN 0.611 nan 8.210 nan 0.000 0.434 353 F N 4.962 125.001 119.950 0.147 0.000 2.626 353 F HA 0.849 5.397 4.527 0.034 0.000 0.311 353 F C -1.476 174.407 175.800 0.137 0.000 1.088 353 F CA -1.182 56.906 58.000 0.147 0.000 0.949 353 F CB 1.105 40.215 39.000 0.183 0.000 1.322 353 F HN 0.009 nan 8.300 nan 0.000 0.461 354 V N 2.724 122.892 119.914 0.424 0.000 2.555 354 V HA 0.594 4.737 4.120 0.037 0.000 0.302 354 V C -0.450 175.861 176.094 0.363 0.000 1.038 354 V CA -0.833 61.666 62.300 0.331 0.000 0.887 354 V CB 1.745 33.717 31.823 0.248 0.000 0.991 354 V HN 0.681 nan 8.190 nan 0.000 0.434 355 R N 3.190 123.883 120.500 0.321 0.000 2.255 355 R HA 0.391 4.753 4.340 0.037 0.000 0.326 355 R C 0.473 176.857 176.300 0.140 0.000 0.986 355 R CA -0.431 55.798 56.100 0.215 0.000 0.847 355 R CB 0.873 31.288 30.300 0.191 0.000 1.111 355 R HN 0.608 nan 8.270 nan 0.000 0.452 356 N N 1.243 119.982 118.700 0.065 0.000 2.521 356 N HA 0.003 4.765 4.740 0.037 0.000 0.188 356 N C 0.659 176.160 175.510 -0.014 0.000 1.146 356 N CA 0.741 53.791 53.050 -0.001 0.000 0.893 356 N CB 0.291 38.772 38.487 -0.010 0.000 0.975 356 N HN 0.864 nan 8.380 nan 0.000 0.451 357 G N 1.647 110.454 108.800 0.012 0.000 2.733 357 G HA2 -0.156 3.826 3.960 0.037 0.000 0.686 357 G HA3 -0.156 3.826 3.960 0.037 0.000 0.686 357 G C -0.990 173.900 174.900 -0.016 0.000 1.373 357 G CA -0.158 44.944 45.100 0.004 0.000 0.838 357 G HN 0.415 nan 8.290 nan 0.000 0.588 358 D N -1.791 118.593 120.400 -0.027 0.000 2.784 358 D HA 0.674 5.337 4.640 0.037 0.000 0.256 358 D C 1.818 178.096 176.300 -0.035 0.000 1.129 358 D CA 0.604 54.588 54.000 -0.028 0.000 1.102 358 D CB 0.018 40.801 40.800 -0.028 0.000 1.330 358 D HN 1.069 nan 8.370 nan 0.000 0.626 359 S N -1.075 114.604 115.700 -0.034 0.000 2.419 359 S HA -0.120 4.372 4.470 0.037 0.000 0.233 359 S C 1.569 176.139 174.600 -0.049 0.000 1.016 359 S CA 0.758 58.935 58.200 -0.038 0.000 0.974 359 S CB -0.359 62.822 63.200 -0.032 0.000 0.786 359 S HN 0.455 nan 8.310 nan 0.000 0.492 360 R N 0.296 120.759 120.500 -0.062 0.000 2.221 360 R HA 0.308 4.670 4.340 0.037 0.000 0.195 360 R C 0.221 176.461 176.300 -0.100 0.000 0.956 360 R CA 0.069 56.119 56.100 -0.083 0.000 1.064 360 R CB 0.353 30.592 30.300 -0.102 0.000 1.049 360 R HN 0.261 nan 8.270 nan 0.000 0.534 361 R N 1.264 121.704 120.500 -0.100 0.000 2.255 361 R HA 0.205 4.568 4.340 0.037 0.000 0.326 361 R C -2.126 174.156 176.300 -0.030 0.000 0.986 361 R CA -1.886 54.154 56.100 -0.099 0.000 0.847 361 R CB 1.313 31.526 30.300 -0.145 0.000 1.111 361 R HN -0.111 nan 8.270 nan 0.000 0.452 362 P HA -0.124 nan 4.420 nan 0.000 0.219 362 P C 0.239 177.673 177.300 0.223 0.000 1.146 362 P CA 1.113 64.294 63.100 0.134 0.000 0.808 362 P CB 0.319 32.168 31.700 0.248 0.000 0.779 363 G N -1.247 107.657 108.800 0.173 0.000 2.434 363 G HA2 0.234 4.217 3.960 0.037 0.000 0.671 363 G HA3 0.234 4.217 3.960 0.037 0.000 0.671 363 G C -1.780 173.314 174.900 0.323 0.000 1.280 363 G CA -0.454 44.766 45.100 0.200 0.000 0.975 363 G HN 0.410 nan 8.290 nan 0.000 0.510 364 L N -3.186 118.274 121.223 0.395 0.000 3.041 364 L HA 0.910 5.273 4.340 0.037 0.000 0.278 364 L C -0.858 176.124 176.870 0.187 0.000 1.051 364 L CA -1.277 53.727 54.840 0.273 0.000 0.957 364 L CB 1.177 43.311 42.059 0.124 0.000 1.538 364 L HN 0.926 nan 8.230 nan 0.000 0.393 365 I N 0.177 120.740 120.570 -0.012 0.000 2.447 365 I HA 0.583 4.776 4.170 0.037 0.000 0.287 365 I C -0.763 175.330 176.117 -0.039 0.000 1.023 365 I CA -0.429 60.833 61.300 -0.063 0.000 1.083 365 I CB 2.193 40.070 38.000 -0.204 0.000 1.245 365 I HN 0.631 nan 8.210 nan 0.000 0.434 366 T N 5.332 119.686 114.554 -0.333 0.000 2.794 366 T HA 0.336 4.708 4.350 0.037 0.000 0.280 366 T C -1.033 173.587 174.700 -0.133 0.000 0.987 366 T CA -0.277 61.611 62.100 -0.353 0.000 0.993 366 T CB 0.730 69.020 68.868 -0.964 0.000 0.939 366 T HN 0.398 nan 8.240 nan 0.000 0.449 367 Y N 4.460 124.767 120.300 0.011 0.000 2.447 367 Y HA 0.541 5.116 4.550 0.043 0.000 0.325 367 Y C -0.793 175.196 175.900 0.147 0.000 0.976 367 Y CA -1.132 57.023 58.100 0.092 0.000 1.280 367 Y CB 0.463 39.015 38.460 0.153 0.000 1.104 367 Y HN 0.533 nan 8.280 nan 0.000 0.486 368 I N 5.445 126.310 120.570 0.492 0.000 2.353 368 I HA 0.193 4.386 4.170 0.037 0.000 0.293 368 I C -0.679 175.620 176.117 0.302 0.000 0.992 368 I CA -0.451 61.040 61.300 0.318 0.000 1.268 368 I CB 1.425 39.571 38.000 0.243 0.000 1.387 368 I HN 0.597 nan 8.210 nan 0.000 0.478 369 N N 6.491 125.275 118.700 0.140 0.000 2.399 369 N HA 0.386 5.149 4.740 0.037 0.000 0.284 369 N C -0.226 175.330 175.510 0.077 0.000 1.025 369 N CA -0.539 52.566 53.050 0.092 0.000 0.885 369 N CB 1.394 39.834 38.487 -0.078 0.000 1.339 369 N HN 0.530 nan 8.380 nan 0.000 0.487 370 L N 1.082 122.343 121.223 0.064 0.000 2.585 370 L HA 0.237 4.599 4.340 0.037 0.000 0.226 370 L C 0.855 177.753 176.870 0.046 0.000 1.113 370 L CA -0.114 54.703 54.840 -0.038 0.000 0.876 370 L CB -0.304 41.738 42.059 -0.027 0.000 1.072 370 L HN 0.549 nan 8.230 nan 0.000 0.468 371 S N 0.376 116.118 115.700 0.069 0.000 2.603 371 S HA 0.247 4.739 4.470 0.037 0.000 0.268 371 S C -1.629 172.991 174.600 0.033 0.000 1.317 371 S CA -1.072 57.163 58.200 0.058 0.000 1.012 371 S CB 0.836 64.070 63.200 0.055 0.000 0.926 371 S HN -0.039 nan 8.310 nan 0.000 0.539 372 P HA 0.152 nan 4.420 nan 0.000 0.253 372 P C -0.644 176.581 177.300 -0.126 0.000 1.260 372 P CA 0.122 63.193 63.100 -0.048 0.000 0.800 372 P CB -0.132 31.559 31.700 -0.014 0.000 1.162 373 N N -0.442 118.199 118.700 -0.099 0.000 2.453 373 N HA 0.171 4.934 4.740 0.037 0.000 0.290 373 N C -0.609 174.831 175.510 -0.117 0.000 1.250 373 N CA -0.493 52.508 53.050 -0.081 0.000 0.815 373 N CB 0.563 39.062 38.487 0.021 0.000 1.381 373 N HN -0.075 nan 8.380 nan 0.000 0.510 374 W N 1.025 122.259 121.300 -0.109 0.000 2.190 374 W HA 0.330 5.012 4.660 0.036 0.000 0.330 374 W C 0.600 177.084 176.519 -0.059 0.000 1.299 374 W CA -0.205 57.081 57.345 -0.098 0.000 1.215 374 W CB 0.364 29.775 29.460 -0.082 0.000 1.147 374 W HN 0.129 nan 8.180 nan 0.000 0.563 375 V N 1.039 121.025 119.914 0.119 0.000 3.040 375 V HA 1.068 5.210 4.120 0.037 0.000 0.312 375 V C -0.301 175.832 176.094 0.065 0.000 1.115 375 V CA -1.179 61.174 62.300 0.087 0.000 0.998 375 V CB 1.580 33.436 31.823 0.055 0.000 1.042 375 V HN 0.763 nan 8.190 nan 0.000 0.433 376 G N 1.793 110.626 108.800 0.055 0.000 2.746 376 G HA2 0.755 4.738 3.960 0.037 0.000 0.297 376 G HA3 0.755 4.738 3.960 0.037 0.000 0.297 376 G C -1.509 173.174 174.900 -0.361 0.000 1.426 376 G CA -0.932 44.009 45.100 -0.266 0.000 0.989 376 G HN 0.694 nan 8.290 nan 0.000 0.520 377 R N 0.301 120.402 120.500 -0.665 0.000 2.651 377 R HA 0.290 4.652 4.340 0.037 0.000 0.278 377 R C -1.595 174.457 176.300 -0.414 0.000 1.010 377 R CA -0.746 55.094 56.100 -0.435 0.000 0.896 377 R CB 2.110 32.077 30.300 -0.554 0.000 1.211 377 R HN 0.603 nan 8.270 nan 0.000 0.456 378 W N 2.783 124.095 121.300 0.019 0.000 2.335 378 W HA 0.357 5.038 4.660 0.034 0.000 0.306 378 W C 0.488 177.142 176.519 0.225 0.000 1.216 378 W CA -0.252 57.239 57.345 0.243 0.000 1.237 378 W CB 1.183 30.846 29.460 0.338 0.000 1.243 378 W HN 0.259 nan 8.180 nan 0.000 0.493 379 V N 2.226 122.344 119.914 0.339 0.000 2.914 379 V HA 0.461 4.603 4.120 0.037 0.000 0.314 379 V C -1.460 174.525 176.094 -0.182 0.000 1.084 379 V CA -1.451 60.888 62.300 0.065 0.000 0.963 379 V CB 1.687 33.432 31.823 -0.129 0.000 1.025 379 V HN 0.360 nan 8.190 nan 0.000 0.432 380 Y N 4.622 124.519 120.300 -0.672 0.000 2.518 380 Y HA 0.643 5.207 4.550 0.024 0.000 0.344 380 Y C 0.200 175.855 175.900 -0.408 0.000 0.982 380 Y CA -1.158 56.360 58.100 -0.970 0.000 1.234 380 Y CB 1.135 38.921 38.460 -1.123 0.000 1.114 380 Y HN 0.719 nan 8.280 nan 0.000 0.515 381 V N 6.832 126.408 119.914 -0.564 0.000 2.271 381 V HA 0.367 4.510 4.120 0.037 0.000 0.259 381 V C -2.051 173.827 176.094 -0.360 0.000 1.030 381 V CA -1.654 60.433 62.300 -0.355 0.000 0.957 381 V CB 0.766 32.538 31.823 -0.084 0.000 1.186 381 V HN 0.576 nan 8.190 nan 0.000 0.471 382 P HA -0.230 nan 4.420 nan 0.000 0.220 382 P C 1.490 178.666 177.300 -0.206 0.000 1.144 382 P CA 1.512 64.357 63.100 -0.424 0.000 0.800 382 P CB 0.461 31.865 31.700 -0.493 0.000 0.772 383 K N 0.481 120.754 120.400 -0.211 0.000 2.152 383 K HA -0.121 4.222 4.320 0.037 0.000 0.206 383 K C 1.158 177.499 176.600 -0.432 0.000 1.048 383 K CA 1.478 57.584 56.287 -0.301 0.000 0.933 383 K CB -1.019 31.259 32.500 -0.369 0.000 0.721 383 K HN 0.135 nan 8.250 nan 0.000 0.447 384 F N 0.546 120.441 119.950 -0.092 0.000 2.647 384 F HA 0.462 5.010 4.527 0.036 0.000 0.300 384 F C 0.365 176.160 175.800 -0.007 0.000 1.106 384 F CA -0.476 57.475 58.000 -0.082 0.000 1.313 384 F CB -0.069 38.798 39.000 -0.221 0.000 1.007 384 F HN -0.020 nan 8.300 nan 0.000 0.536 385 A N 0.309 123.187 122.820 0.097 0.000 2.540 385 A HA 0.392 4.735 4.320 0.037 0.000 0.239 385 A C 1.556 179.223 177.584 0.139 0.000 1.061 385 A CA 0.685 52.782 52.037 0.101 0.000 0.758 385 A CB -0.602 18.432 19.000 0.056 0.000 0.991 385 A HN 1.014 nan 8.150 nan 0.000 0.502 386 G N 0.316 109.204 108.800 0.147 0.000 2.198 386 G HA2 0.195 4.178 3.960 0.037 0.000 0.260 386 G HA3 0.195 4.178 3.960 0.037 0.000 0.260 386 G C 0.341 175.348 174.900 0.178 0.000 1.025 386 G CA 0.751 45.939 45.100 0.147 0.000 0.769 386 G HN 2.243 nan 8.290 nan 0.000 0.507 387 A N -1.542 121.407 122.820 0.215 0.000 2.430 387 A HA 0.766 5.109 4.320 0.037 0.000 0.300 387 A C 0.338 178.062 177.584 0.232 0.000 1.124 387 A CA 0.050 52.252 52.037 0.275 0.000 0.766 387 A CB 1.580 20.846 19.000 0.442 0.000 1.328 387 A HN 1.690 nan 8.150 nan 0.000 0.424 388 c N 3.011 121.764 118.600 0.256 0.000 2.303 388 c HA 0.679 5.272 4.570 0.037 0.000 0.341 388 c C 0.158 174.393 174.090 0.242 0.000 1.244 388 c CA -0.670 55.791 56.329 0.220 0.000 1.765 388 c CB -2.371 40.267 42.510 0.213 0.000 2.379 388 c HN 0.641 nan 8.230 nan 0.000 0.530 389 I N 3.597 124.278 120.570 0.186 0.000 2.607 389 I HA 0.646 4.839 4.170 0.037 0.000 0.305 389 I C -0.533 175.747 176.117 0.271 0.000 0.995 389 I CA -0.335 61.074 61.300 0.181 0.000 1.148 389 I CB 1.492 39.501 38.000 0.015 0.000 1.323 389 I HN 0.773 nan 8.210 nan 0.000 0.461 390 H N 2.704 121.840 119.070 0.109 0.000 2.637 390 H HA 0.408 4.986 4.556 0.037 0.000 0.363 390 H C -1.148 173.951 175.328 -0.383 0.000 1.131 390 H CA -0.604 55.314 56.048 -0.217 0.000 1.183 390 H CB 1.776 31.222 29.762 -0.527 0.000 1.637 390 H HN 0.673 nan 8.280 nan 0.000 0.531 391 E N 4.351 123.782 120.200 -1.281 0.000 2.152 391 E HA 0.012 4.384 4.350 0.037 0.000 0.285 391 E C -0.553 175.245 176.600 -1.337 0.000 1.043 391 E CA -0.073 55.454 56.400 -1.454 0.000 0.839 391 E CB 0.302 28.991 29.700 -1.685 0.000 1.069 391 E HN 0.741 nan 8.360 nan 0.000 0.399 392 Y N 1.834 121.716 120.300 -0.697 0.000 2.466 392 Y HA -0.041 4.531 4.550 0.037 0.000 0.272 392 Y C 2.183 177.891 175.900 -0.320 0.000 1.169 392 Y CA 0.946 58.796 58.100 -0.418 0.000 1.285 392 Y CB 0.602 39.005 38.460 -0.096 0.000 1.078 392 Y HN 0.519 nan 8.280 nan 0.000 0.523 393 T N -5.521 108.886 114.554 -0.245 0.000 3.023 393 T HA 0.307 4.679 4.350 0.037 0.000 0.249 393 T C 1.892 176.456 174.700 -0.226 0.000 1.050 393 T CA 0.645 62.651 62.100 -0.157 0.000 1.088 393 T CB 0.060 68.866 68.868 -0.103 0.000 0.946 393 T HN 0.307 nan 8.240 nan 0.000 0.480 394 G N 1.891 110.497 108.800 -0.323 0.000 2.159 394 G HA2 -0.273 3.710 3.960 0.037 0.000 0.256 394 G HA3 -0.273 3.710 3.960 0.037 0.000 0.256 394 G C 0.699 175.481 174.900 -0.196 0.000 0.977 394 G CA 0.266 45.213 45.100 -0.255 0.000 0.652 394 G HN 0.509 nan 8.290 nan 0.000 0.531 395 N N -0.039 118.514 118.700 -0.246 0.000 2.571 395 N HA 0.097 4.859 4.740 0.037 0.000 0.189 395 N C 1.911 177.351 175.510 -0.116 0.000 1.154 395 N CA 0.618 53.534 53.050 -0.223 0.000 0.907 395 N CB -0.120 38.131 38.487 -0.393 0.000 0.977 395 N HN 0.570 nan 8.380 nan 0.000 0.449 396 L N -1.111 120.073 121.223 -0.065 0.000 2.592 396 L HA 0.213 4.576 4.340 0.037 0.000 0.227 396 L C 1.225 178.205 176.870 0.184 0.000 1.127 396 L CA 0.120 55.059 54.840 0.164 0.000 0.884 396 L CB -0.127 41.965 42.059 0.055 0.000 1.065 396 L HN 0.188 nan 8.230 nan 0.000 0.457 397 G N -0.255 108.589 108.800 0.074 0.000 2.175 397 G HA2 -0.169 3.814 3.960 0.037 0.000 0.244 397 G HA3 -0.169 3.814 3.960 0.037 0.000 0.244 397 G C 0.384 175.294 174.900 0.016 0.000 0.982 397 G CA -0.153 44.980 45.100 0.055 0.000 0.641 397 G HN 0.652 nan 8.290 nan 0.000 0.527 398 G N -2.154 106.643 108.800 -0.005 0.000 2.427 398 G HA2 0.415 4.398 3.960 0.037 0.000 0.306 398 G HA3 0.415 4.398 3.960 0.037 0.000 0.306 398 G C -1.387 173.531 174.900 0.030 0.000 1.280 398 G CA 0.008 45.126 45.100 0.031 0.000 0.837 398 G HN 0.845 nan 8.290 nan 0.000 0.482 399 W N 1.658 122.921 121.300 -0.062 0.000 2.419 399 W HA 0.547 5.231 4.660 0.039 0.000 0.312 399 W C -1.068 175.431 176.519 -0.033 0.000 1.323 399 W CA -0.212 57.112 57.345 -0.035 0.000 1.293 399 W CB 0.680 30.145 29.460 0.008 0.000 1.324 399 W HN 0.255 nan 8.180 nan 0.000 0.512 400 V N 7.331 127.129 119.914 -0.193 0.000 2.531 400 V HA 0.279 4.422 4.120 0.037 0.000 0.301 400 V C -0.357 175.715 176.094 -0.036 0.000 1.034 400 V CA -0.657 61.611 62.300 -0.053 0.000 0.865 400 V CB 1.947 33.710 31.823 -0.100 0.000 0.995 400 V HN 0.352 nan 8.190 nan 0.000 0.424 401 D N 3.560 124.073 120.400 0.190 0.000 2.433 401 D HA 0.684 5.346 4.640 0.037 0.000 0.236 401 D C -0.659 175.777 176.300 0.225 0.000 1.026 401 D CA -0.564 53.579 54.000 0.239 0.000 0.884 401 D CB 2.938 43.917 40.800 0.298 0.000 1.384 401 D HN 0.433 nan 8.370 nan 0.000 0.477 402 K N 0.860 121.387 120.400 0.211 0.000 2.512 402 K HA 0.559 4.902 4.320 0.037 0.000 0.263 402 K C -0.979 175.692 176.600 0.119 0.000 0.966 402 K CA -0.907 55.462 56.287 0.137 0.000 0.851 402 K CB 2.234 34.769 32.500 0.059 0.000 1.395 402 K HN -0.027 nan 8.250 nan 0.000 0.440 403 R N 0.895 121.458 120.500 0.105 0.000 2.295 403 R HA 0.352 4.715 4.340 0.037 0.000 0.324 403 R C -0.976 175.394 176.300 0.116 0.000 0.968 403 R CA -0.622 55.550 56.100 0.119 0.000 0.837 403 R CB 1.488 31.862 30.300 0.124 0.000 1.133 403 R HN 0.246 nan 8.270 nan 0.000 0.450 404 V N 4.837 124.823 119.914 0.120 0.000 2.385 404 V HA 0.107 4.250 4.120 0.037 0.000 0.269 404 V C 0.280 176.475 176.094 0.168 0.000 1.043 404 V CA -0.900 61.479 62.300 0.133 0.000 0.906 404 V CB 0.815 32.705 31.823 0.111 0.000 0.995 404 V HN 0.814 nan 8.190 nan 0.000 0.467 405 D N 3.917 124.443 120.400 0.209 0.000 2.364 405 D HA -0.029 4.633 4.640 0.037 0.000 0.236 405 D C 1.221 177.632 176.300 0.185 0.000 1.221 405 D CA 0.028 54.148 54.000 0.200 0.000 0.891 405 D CB 0.898 41.838 40.800 0.233 0.000 1.190 405 D HN 0.326 nan 8.370 nan 0.000 0.449 406 S N -0.017 115.778 115.700 0.160 0.000 2.420 406 S HA -0.215 4.277 4.470 0.037 0.000 0.237 406 S C 1.952 176.649 174.600 0.161 0.000 1.023 406 S CA 1.548 59.832 58.200 0.141 0.000 0.991 406 S CB -0.434 62.836 63.200 0.118 0.000 0.792 406 S HN 0.700 nan 8.310 nan 0.000 0.488 407 S N 0.580 116.414 115.700 0.223 0.000 2.357 407 S HA 0.227 4.719 4.470 0.037 0.000 0.221 407 S C 1.680 176.442 174.600 0.270 0.000 1.031 407 S CA 1.173 59.554 58.200 0.302 0.000 0.982 407 S CB -0.404 63.071 63.200 0.457 0.000 0.853 407 S HN 0.772 nan 8.310 nan 0.000 0.458 408 G N -1.054 107.873 108.800 0.212 0.000 2.370 408 G HA2 -0.087 3.895 3.960 0.037 0.000 0.174 408 G HA3 -0.087 3.895 3.960 0.037 0.000 0.174 408 G C -0.401 174.478 174.900 -0.035 0.000 1.002 408 G CA -0.514 44.566 45.100 -0.033 0.000 0.730 408 G HN 0.395 nan 8.290 nan 0.000 0.497 409 W N 0.016 121.473 121.300 0.261 0.000 2.315 409 W HA 0.690 5.372 4.660 0.038 0.000 0.316 409 W C 0.199 176.915 176.519 0.329 0.000 1.211 409 W CA -0.339 57.202 57.345 0.327 0.000 1.201 409 W CB 1.759 31.406 29.460 0.312 0.000 1.184 409 W HN 0.301 nan 8.180 nan 0.000 0.544 410 V N 4.347 124.580 119.914 0.532 0.000 3.000 410 V HA 0.313 4.455 4.120 0.037 0.000 0.300 410 V C -1.970 174.074 176.094 -0.083 0.000 1.251 410 V CA -1.221 61.204 62.300 0.207 0.000 0.972 410 V CB 1.775 33.570 31.823 -0.047 0.000 1.065 410 V HN 0.309 nan 8.190 nan 0.000 0.431 411 Y N 6.481 126.372 120.300 -0.682 0.000 2.477 411 Y HA 0.620 5.192 4.550 0.037 0.000 0.349 411 Y C -0.337 175.223 175.900 -0.567 0.000 0.977 411 Y CA -0.299 57.227 58.100 -0.958 0.000 1.214 411 Y CB 0.677 38.310 38.460 -1.379 0.000 1.124 411 Y HN 0.602 nan 8.280 nan 0.000 0.521 412 L N 6.053 126.794 121.223 -0.805 0.000 2.343 412 L HA 0.456 4.819 4.340 0.037 0.000 0.275 412 L C -0.450 176.197 176.870 -0.372 0.000 1.056 412 L CA -0.633 53.798 54.840 -0.681 0.000 0.804 412 L CB 1.632 43.308 42.059 -0.640 0.000 1.203 412 L HN 0.584 nan 8.230 nan 0.000 0.440 413 E N 1.261 121.450 120.200 -0.018 0.000 2.312 413 E HA 0.783 5.155 4.350 0.037 0.000 0.267 413 E C -1.208 175.439 176.600 0.078 0.000 0.894 413 E CA -0.782 55.674 56.400 0.094 0.000 0.773 413 E CB 2.488 32.297 29.700 0.181 0.000 1.241 413 E HN 0.620 nan 8.360 nan 0.000 0.432 414 A N 2.360 125.011 122.820 -0.282 0.000 2.486 414 A HA 0.659 5.002 4.320 0.037 0.000 0.300 414 A C -2.661 174.706 177.584 -0.362 0.000 1.048 414 A CA -1.613 50.147 52.037 -0.461 0.000 0.696 414 A CB 1.259 19.556 19.000 -1.171 0.000 1.278 414 A HN 0.402 nan 8.150 nan 0.000 0.405 415 P HA 0.370 nan 4.420 nan 0.000 0.274 415 P C -2.775 174.017 177.300 -0.847 0.000 1.256 415 P CA -1.353 61.051 63.100 -1.159 0.000 0.795 415 P CB -0.219 30.923 31.700 -0.930 0.000 1.038 416 P HA 0.047 nan 4.420 nan 0.000 0.272 416 P C -0.176 176.926 177.300 -0.330 0.000 1.230 416 P CA 0.369 63.106 63.100 -0.605 0.000 0.788 416 P CB 0.035 31.270 31.700 -0.774 0.000 0.949 417 H N 2.902 121.843 119.070 -0.215 0.000 2.746 417 H HA 0.235 4.814 4.556 0.038 0.000 0.269 417 H C -0.998 174.290 175.328 -0.067 0.000 1.248 417 H CA -0.054 55.934 56.048 -0.100 0.000 1.258 417 H CB -0.320 29.434 29.762 -0.013 0.000 1.441 417 H HN 0.222 nan 8.280 nan 0.000 0.508 418 D N 7.369 127.532 120.400 -0.395 0.000 2.846 418 D HA 0.129 4.792 4.640 0.037 0.000 0.279 418 D C -1.868 174.255 176.300 -0.296 0.000 1.222 418 D CA -1.643 52.210 54.000 -0.245 0.000 0.769 418 D CB 1.059 41.801 40.800 -0.097 0.000 1.299 418 D HN 0.288 nan 8.370 nan 0.000 0.537 419 P HA -0.155 nan 4.420 nan 0.000 0.219 419 P C 1.275 178.441 177.300 -0.223 0.000 1.146 419 P CA 0.797 63.654 63.100 -0.406 0.000 0.808 419 P CB 0.279 31.894 31.700 -0.142 0.000 0.779 420 A N -0.031 122.733 122.820 -0.094 0.000 2.070 420 A HA -0.133 4.210 4.320 0.037 0.000 0.220 420 A C 1.838 179.381 177.584 -0.067 0.000 1.159 420 A CA 1.367 53.391 52.037 -0.022 0.000 0.656 420 A CB -0.881 18.145 19.000 0.044 0.000 0.800 420 A HN 0.176 nan 8.150 nan 0.000 0.453 421 N N -1.395 117.234 118.700 -0.117 0.000 2.235 421 N HA 0.239 5.002 4.740 0.037 0.000 0.231 421 N C 0.848 176.102 175.510 -0.425 0.000 1.177 421 N CA 0.801 53.776 53.050 -0.125 0.000 0.874 421 N CB 0.816 39.356 38.487 0.089 0.000 1.097 421 N HN 0.539 nan 8.380 nan 0.000 0.518 422 G N 0.637 109.082 108.800 -0.592 0.000 2.143 422 G HA2 -0.292 3.691 3.960 0.037 0.000 0.249 422 G HA3 -0.292 3.691 3.960 0.037 0.000 0.249 422 G C -0.544 173.472 174.900 -1.475 0.000 0.981 422 G CA -0.047 44.461 45.100 -0.987 0.000 0.665 422 G HN 0.388 nan 8.290 nan 0.000 0.528 423 Y N -0.165 119.559 120.300 -0.960 0.000 2.369 423 Y HA 0.552 5.124 4.550 0.037 0.000 0.337 423 Y C 1.036 176.373 175.900 -0.940 0.000 0.961 423 Y CA -0.989 56.602 58.100 -0.849 0.000 1.186 423 Y CB 0.886 38.993 38.460 -0.588 0.000 1.139 423 Y HN 0.175 nan 8.280 nan 0.000 0.494 424 Y N 0.831 120.866 120.300 -0.441 0.000 2.490 424 Y HA 0.207 4.779 4.550 0.037 0.000 0.281 424 Y C 1.784 177.600 175.900 -0.140 0.000 1.174 424 Y CA 0.119 57.941 58.100 -0.464 0.000 1.295 424 Y CB 0.281 38.357 38.460 -0.641 0.000 1.062 424 Y HN 0.936 nan 8.280 nan 0.000 0.522 425 G N 0.769 109.519 108.800 -0.085 0.000 2.221 425 G HA2 -0.321 3.661 3.960 0.037 0.000 0.265 425 G HA3 -0.321 3.661 3.960 0.037 0.000 0.265 425 G C -0.530 174.464 174.900 0.157 0.000 1.041 425 G CA 0.603 45.751 45.100 0.080 0.000 0.807 425 G HN 0.623 nan 8.290 nan 0.000 0.502 426 Y N -2.615 117.661 120.300 -0.040 0.000 2.573 426 Y HA 0.687 5.259 4.550 0.037 0.000 0.328 426 Y C -0.486 175.377 175.900 -0.062 0.000 1.170 426 Y CA -1.201 56.883 58.100 -0.027 0.000 1.078 426 Y CB 0.509 38.995 38.460 0.044 0.000 1.341 426 Y HN 0.945 nan 8.280 nan 0.000 0.459 427 S N 1.457 117.229 115.700 0.120 0.000 2.548 427 S HA 0.916 5.408 4.470 0.037 0.000 0.286 427 S C -1.833 172.817 174.600 0.083 0.000 1.098 427 S CA -0.783 57.398 58.200 -0.033 0.000 0.930 427 S CB 1.905 65.096 63.200 -0.014 0.000 1.070 427 S HN 0.949 nan 8.310 nan 0.000 0.480 428 V N 1.981 121.791 119.914 -0.174 0.000 2.638 428 V HA 0.626 4.768 4.120 0.037 0.000 0.306 428 V C -1.459 174.479 176.094 -0.259 0.000 1.052 428 V CA -0.502 61.778 62.300 -0.033 0.000 0.885 428 V CB 1.293 33.163 31.823 0.078 0.000 0.999 428 V HN 0.988 nan 8.190 nan 0.000 0.424 429 W N 2.099 123.373 121.300 -0.043 0.000 2.799 429 W HA 0.878 5.562 4.660 0.040 0.000 0.349 429 W C 0.280 176.722 176.519 -0.129 0.000 1.100 429 W CA -0.603 56.692 57.345 -0.082 0.000 1.174 429 W CB 1.893 31.209 29.460 -0.241 0.000 1.427 429 W HN 0.599 nan 8.180 nan 0.000 0.547 430 S N -0.570 115.260 115.700 0.218 0.000 2.655 430 S HA 0.442 4.935 4.470 0.037 0.000 0.266 430 S C -1.650 173.109 174.600 0.265 0.000 1.149 430 S CA -0.960 57.298 58.200 0.096 0.000 0.818 430 S CB -0.228 63.074 63.200 0.170 0.000 1.130 430 S HN 0.255 nan 8.310 nan 0.000 0.476 431 Y N 1.184 121.749 120.300 0.442 0.000 2.702 431 Y HA 0.131 4.703 4.550 0.036 0.000 0.336 431 Y C 1.228 177.369 175.900 0.403 0.000 1.235 431 Y CA 0.090 58.422 58.100 0.387 0.000 1.492 431 Y CB -0.144 38.505 38.460 0.314 0.000 1.308 431 Y HN 0.513 nan 8.280 nan 0.000 0.589 432 c N 2.247 121.115 118.600 0.447 0.000 2.689 432 c HA 0.399 4.991 4.570 0.037 0.000 0.409 432 c C 1.587 175.852 174.090 0.291 0.000 1.293 432 c CA 0.396 56.906 56.329 0.302 0.000 2.136 432 c CB -0.095 42.546 42.510 0.219 0.000 2.719 432 c HN 1.175 nan 8.230 nan 0.000 0.644 433 G N 1.509 110.438 108.800 0.215 0.000 2.159 433 G HA2 -0.228 3.754 3.960 0.037 0.000 0.256 433 G HA3 -0.228 3.754 3.960 0.037 0.000 0.256 433 G C 0.457 175.515 174.900 0.263 0.000 0.977 433 G CA 0.407 45.633 45.100 0.211 0.000 0.652 433 G HN 0.641 nan 8.290 nan 0.000 0.531 434 V N -0.048 120.096 119.914 0.383 0.000 2.244 434 V HA 0.433 4.575 4.120 0.037 0.000 0.244 434 V C 1.874 178.191 176.094 0.372 0.000 1.042 434 V CA 2.636 65.133 62.300 0.328 0.000 1.006 434 V CB -0.466 31.519 31.823 0.271 0.000 0.641 434 V HN 1.387 nan 8.190 nan 0.000 0.446 435 G N 0.000 109.124 108.800 0.540 0.000 5.446 435 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 435 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 435 G CA 0.000 45.396 45.100 0.493 0.000 0.502 435 G HN 0.000 nan 8.290 nan 0.000 0.925