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 3bsm_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKIRDAYTIV TCPGRNFVTL KIVTESGTHG IGDATLNGRE MAVAAYLDEH DATA SEQUENCE VVPALIGRDA GRIEDTWQYL YRGAYWRRGP VTMTAIAAVD MALWDIKAKA DATA SEQUENCE AGMPLYQLLG GKSRERVMTY AHCTGQTIED CLGEVARHVE LGYRAVRVQS DATA SEQUENCE GVPGXXXXXX XXXXXXXXXX XXXXXXXXXX XXSTEKYLNH APKLFAAVRE DATA SEQUENCE RFGDDLHVLH DVHHRLTPIE AARLGKAVEP YHLFWLEDCV PAENQESLRL DATA SEQUENCE IREHTTTPLA IGEVFNSIHD CRELIQNQWI DYIRMPLTHG GGITAMRRVA DATA SEQUENCE DLASLYHVRT GFHGPTDLSP VCLGAAIHFD TWVPNFGIQE HMPHTDETDA DATA SEQUENCE VFPHDYRFED GHFLAGESPG HGVDIDEELA AKYPYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.029 0.000 1.165 3 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 3 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 4 K N 2.235 122.622 120.400 -0.022 0.000 2.276 4 K HA 0.528 4.840 4.320 -0.013 0.000 0.259 4 K C 0.045 176.641 176.600 -0.007 0.000 1.001 4 K CA -0.391 55.885 56.287 -0.019 0.000 0.927 4 K CB 1.682 34.173 32.500 -0.016 0.000 0.969 4 K HN 0.521 nan 8.250 nan 0.000 0.490 5 I N 3.740 124.308 120.570 -0.004 0.000 2.363 5 I HA 0.020 4.182 4.170 -0.013 0.000 0.292 5 I C 1.306 177.437 176.117 0.023 0.000 1.075 5 I CA -0.073 61.234 61.300 0.013 0.000 1.333 5 I CB 0.616 38.625 38.000 0.015 0.000 1.415 5 I HN 0.617 nan 8.210 nan 0.000 0.502 6 R N 3.285 123.806 120.500 0.034 0.000 2.140 6 R HA 0.242 4.574 4.340 -0.013 0.000 0.213 6 R C -0.157 176.176 176.300 0.056 0.000 1.059 6 R CA 0.342 56.464 56.100 0.037 0.000 1.000 6 R CB 0.004 30.325 30.300 0.035 0.000 0.910 6 R HN 0.486 nan 8.270 nan 0.000 0.455 7 D N -1.033 119.416 120.400 0.083 0.000 2.736 7 D HA 0.681 5.313 4.640 -0.013 0.000 0.223 7 D C -1.893 174.503 176.300 0.161 0.000 1.231 7 D CA -0.409 53.668 54.000 0.128 0.000 0.818 7 D CB 2.243 43.134 40.800 0.152 0.000 1.587 7 D HN 0.273 nan 8.370 nan 0.000 0.463 8 A N 1.664 124.606 122.820 0.203 0.000 2.517 8 A HA 0.735 5.047 4.320 -0.013 0.000 0.297 8 A C -1.883 175.846 177.584 0.240 0.000 1.050 8 A CA -0.753 51.363 52.037 0.131 0.000 0.694 8 A CB 0.889 19.928 19.000 0.066 0.000 1.277 8 A HN 0.686 nan 8.150 nan 0.000 0.400 9 Y N -1.316 119.006 120.300 0.036 0.000 2.641 9 Y HA 0.776 5.318 4.550 -0.014 0.000 0.333 9 Y C -0.075 175.851 175.900 0.044 0.000 1.174 9 Y CA -0.624 57.495 58.100 0.032 0.000 1.057 9 Y CB 0.528 38.999 38.460 0.019 0.000 1.322 9 Y HN 0.907 nan 8.280 nan 0.000 0.457 10 T N 0.091 114.736 114.554 0.151 0.000 2.934 10 T HA 0.822 5.164 4.350 -0.013 0.000 0.283 10 T C -0.619 174.178 174.700 0.161 0.000 1.005 10 T CA -0.593 61.562 62.100 0.091 0.000 1.041 10 T CB 1.247 70.165 68.868 0.084 0.000 1.042 10 T HN 0.681 nan 8.240 nan 0.000 0.505 11 I N 1.719 122.367 120.570 0.129 0.000 2.500 11 I HA 0.403 4.565 4.170 -0.013 0.000 0.286 11 I C -0.837 175.376 176.117 0.160 0.000 1.063 11 I CA -1.253 60.141 61.300 0.157 0.000 1.062 11 I CB 2.181 40.269 38.000 0.147 0.000 1.223 11 I HN 0.489 nan 8.210 nan 0.000 0.435 12 V N 6.269 126.272 119.914 0.148 0.000 2.347 12 V HA 0.635 4.747 4.120 -0.013 0.000 0.280 12 V C -0.324 175.902 176.094 0.219 0.000 1.021 12 V CA 0.279 62.685 62.300 0.175 0.000 0.847 12 V CB 1.720 33.597 31.823 0.090 0.000 0.990 12 V HN 0.845 nan 8.190 nan 0.000 0.444 13 T N 4.801 119.519 114.554 0.274 0.000 2.901 13 T HA 0.399 4.741 4.350 -0.013 0.000 0.293 13 T C -0.621 174.250 174.700 0.286 0.000 1.084 13 T CA -0.306 61.957 62.100 0.272 0.000 1.008 13 T CB 1.553 70.556 68.868 0.225 0.000 1.170 13 T HN 0.846 nan 8.240 nan 0.000 0.509 14 C N 5.200 124.645 119.300 0.241 0.000 3.206 14 C HA 0.504 4.956 4.460 -0.013 0.000 0.206 14 C C -2.254 172.752 174.990 0.027 0.000 1.836 14 C CA -1.415 57.683 59.018 0.132 0.000 1.382 14 C CB -0.098 27.693 27.740 0.085 0.000 2.405 14 C HN 0.684 nan 8.230 nan 0.000 0.516 15 P HA 0.262 nan 4.420 nan 0.000 0.232 15 P C 0.964 178.160 177.300 -0.173 0.000 1.738 15 P CA 1.730 64.487 63.100 -0.571 0.000 0.948 15 P CB -0.413 30.913 31.700 -0.623 0.000 1.943 16 G N 1.050 109.805 108.800 -0.075 0.000 2.796 16 G HA2 -0.138 3.814 3.960 -0.013 0.000 0.198 16 G HA3 -0.138 3.814 3.960 -0.013 0.000 0.198 16 G C 0.069 174.944 174.900 -0.043 0.000 1.062 16 G CA -0.101 44.991 45.100 -0.013 0.000 0.752 16 G HN 0.667 nan 8.290 nan 0.000 0.487 17 R N -0.366 120.070 120.500 -0.107 0.000 2.733 17 R HA 0.618 4.951 4.340 -0.013 0.000 0.272 17 R C -1.271 174.794 176.300 -0.391 0.000 1.029 17 R CA -0.960 54.989 56.100 -0.251 0.000 0.888 17 R CB 0.130 30.235 30.300 -0.326 0.000 1.251 17 R HN 0.036 nan 8.270 nan 0.000 0.464 18 N N 0.453 118.956 118.700 -0.329 0.000 2.513 18 N HA 0.256 4.989 4.740 -0.013 0.000 0.268 18 N C -1.236 174.027 175.510 -0.412 0.000 1.180 18 N CA 0.517 53.463 53.050 -0.173 0.000 0.948 18 N CB 0.288 38.812 38.487 0.061 0.000 1.083 18 N HN 0.286 nan 8.380 nan 0.000 0.455 19 F N 0.139 120.198 119.950 0.182 0.000 2.574 19 F HA 0.325 4.848 4.527 -0.007 0.000 0.313 19 F C -0.221 175.685 175.800 0.176 0.000 1.130 19 F CA -0.841 57.256 58.000 0.160 0.000 0.936 19 F CB 1.427 40.554 39.000 0.212 0.000 1.219 19 F HN -0.011 nan 8.300 nan 0.000 0.445 20 V N 2.467 122.578 119.914 0.328 0.000 2.417 20 V HA 0.694 4.806 4.120 -0.013 0.000 0.291 20 V C -0.374 175.838 176.094 0.196 0.000 1.024 20 V CA -0.470 61.959 62.300 0.215 0.000 0.861 20 V CB 1.930 33.831 31.823 0.130 0.000 0.985 20 V HN 0.821 nan 8.190 nan 0.000 0.436 21 T N 5.564 120.228 114.554 0.184 0.000 2.876 21 T HA 0.643 4.985 4.350 -0.013 0.000 0.289 21 T C -0.920 173.824 174.700 0.073 0.000 1.014 21 T CA -0.409 61.781 62.100 0.149 0.000 0.986 21 T CB 1.840 70.853 68.868 0.242 0.000 1.021 21 T HN 0.450 nan 8.240 nan 0.000 0.458 22 L N 2.648 123.895 121.223 0.041 0.000 2.307 22 L HA 0.720 5.052 4.340 -0.013 0.000 0.284 22 L C -0.448 176.376 176.870 -0.077 0.000 1.023 22 L CA -0.368 54.459 54.840 -0.021 0.000 0.810 22 L CB 1.142 43.211 42.059 0.017 0.000 1.231 22 L HN 0.538 nan 8.230 nan 0.000 0.423 23 K N 5.451 125.693 120.400 -0.265 0.000 2.345 23 K HA 0.659 4.971 4.320 -0.013 0.000 0.255 23 K C -1.571 174.871 176.600 -0.265 0.000 0.934 23 K CA -0.552 55.546 56.287 -0.314 0.000 0.801 23 K CB 1.247 33.373 32.500 -0.623 0.000 1.137 23 K HN 0.706 nan 8.250 nan 0.000 0.424 24 I N 4.120 124.646 120.570 -0.074 0.000 2.465 24 I HA 0.329 4.491 4.170 -0.013 0.000 0.291 24 I C -0.928 175.226 176.117 0.061 0.000 1.014 24 I CA -1.244 60.053 61.300 -0.005 0.000 1.093 24 I CB 2.119 40.131 38.000 0.019 0.000 1.267 24 I HN 0.256 nan 8.210 nan 0.000 0.431 25 V N 3.935 123.899 119.914 0.083 0.000 2.487 25 V HA 0.418 4.530 4.120 -0.013 0.000 0.298 25 V C 0.323 176.462 176.094 0.075 0.000 1.028 25 V CA -0.632 61.738 62.300 0.116 0.000 0.860 25 V CB 1.896 33.807 31.823 0.146 0.000 0.991 25 V HN 0.874 nan 8.190 nan 0.000 0.427 26 T N 0.190 114.777 114.554 0.055 0.000 2.874 26 T HA 0.257 4.599 4.350 -0.013 0.000 0.281 26 T C 1.155 175.873 174.700 0.029 0.000 0.994 26 T CA -0.126 61.990 62.100 0.027 0.000 1.015 26 T CB 1.334 70.204 68.868 0.003 0.000 1.028 26 T HN 0.810 nan 8.240 nan 0.000 0.523 27 E N 1.143 121.352 120.200 0.016 0.000 2.209 27 E HA -0.190 4.153 4.350 -0.013 0.000 0.196 27 E C 1.736 178.343 176.600 0.012 0.000 0.993 27 E CA 1.804 58.212 56.400 0.014 0.000 0.819 27 E CB -0.725 28.978 29.700 0.005 0.000 0.745 27 E HN 0.736 nan 8.360 nan 0.000 0.477 28 S N -0.734 114.970 115.700 0.006 0.000 2.607 28 S HA 0.278 4.741 4.470 -0.013 0.000 0.224 28 S C 1.581 176.188 174.600 0.011 0.000 0.969 28 S CA 0.665 58.867 58.200 0.003 0.000 0.927 28 S CB -0.063 63.132 63.200 -0.009 0.000 0.772 28 S HN 0.614 nan 8.310 nan 0.000 0.533 29 G N 0.511 109.328 108.800 0.028 0.000 2.317 29 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.227 29 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.227 29 G C 0.321 175.259 174.900 0.064 0.000 1.042 29 G CA 0.036 45.165 45.100 0.049 0.000 0.623 29 G HN 0.646 nan 8.290 nan 0.000 0.509 30 T N 2.344 116.907 114.554 0.015 0.000 2.946 30 T HA 0.484 4.827 4.350 -0.013 0.000 0.311 30 T C 0.242 174.947 174.700 0.007 0.000 1.063 30 T CA 1.279 63.355 62.100 -0.039 0.000 1.139 30 T CB 0.583 69.407 68.868 -0.072 0.000 0.994 30 T HN 1.070 nan 8.240 nan 0.000 0.547 31 H N -0.625 118.439 119.070 -0.009 0.000 2.907 31 H HA 0.821 5.367 4.556 -0.017 0.000 0.361 31 H C -0.277 175.036 175.328 -0.025 0.000 1.194 31 H CA -1.138 54.905 56.048 -0.008 0.000 1.152 31 H CB 1.427 31.194 29.762 0.010 0.000 1.867 31 H HN 0.834 nan 8.280 nan 0.000 0.561 32 G N -0.017 108.886 108.800 0.173 0.000 2.718 32 G HA2 0.527 4.479 3.960 -0.013 0.000 0.295 32 G HA3 0.527 4.479 3.960 -0.013 0.000 0.295 32 G C -1.317 173.686 174.900 0.173 0.000 1.421 32 G CA -0.802 44.359 45.100 0.102 0.000 0.902 32 G HN 1.014 nan 8.290 nan 0.000 0.501 33 I N -1.339 119.360 120.570 0.215 0.000 2.934 33 I HA 0.995 5.157 4.170 -0.013 0.000 0.306 33 I C -0.026 176.251 176.117 0.267 0.000 1.110 33 I CA -1.360 60.068 61.300 0.213 0.000 1.019 33 I CB 2.698 40.837 38.000 0.230 0.000 1.227 33 I HN 0.816 nan 8.210 nan 0.000 0.434 34 G N 1.722 110.614 108.800 0.152 0.000 2.719 34 G HA2 0.385 4.338 3.960 -0.013 0.000 0.298 34 G HA3 0.385 4.338 3.960 -0.013 0.000 0.298 34 G C -2.059 172.870 174.900 0.047 0.000 1.411 34 G CA -0.431 44.734 45.100 0.108 0.000 0.991 34 G HN 0.742 nan 8.290 nan 0.000 0.509 35 D N 0.565 120.955 120.400 -0.016 0.000 2.389 35 D HA 0.493 5.126 4.640 -0.013 0.000 0.247 35 D C 0.709 177.028 176.300 0.032 0.000 1.128 35 D CA 0.307 54.290 54.000 -0.029 0.000 0.884 35 D CB 1.593 42.324 40.800 -0.116 0.000 1.194 35 D HN 0.522 nan 8.370 nan 0.000 0.441 36 A N 2.825 125.685 122.820 0.067 0.000 2.605 36 A HA 0.207 4.519 4.320 -0.013 0.000 0.292 36 A C 0.308 177.953 177.584 0.102 0.000 1.055 36 A CA -0.438 51.644 52.037 0.074 0.000 0.969 36 A CB -0.012 19.026 19.000 0.062 0.000 1.236 36 A HN 0.453 nan 8.150 nan 0.000 0.534 37 T N 1.286 115.927 114.554 0.145 0.000 2.752 37 T HA 0.369 4.712 4.350 -0.013 0.000 0.295 37 T C -0.473 174.347 174.700 0.200 0.000 0.923 37 T CA 0.387 62.595 62.100 0.180 0.000 1.112 37 T CB 0.738 69.765 68.868 0.265 0.000 0.884 37 T HN 0.268 nan 8.240 nan 0.000 0.525 38 L N 5.010 126.302 121.223 0.116 0.000 2.356 38 L HA 0.426 4.758 4.340 -0.013 0.000 0.264 38 L C -0.025 176.880 176.870 0.058 0.000 1.029 38 L CA -0.802 54.068 54.840 0.049 0.000 0.897 38 L CB 0.329 42.348 42.059 -0.067 0.000 1.256 38 L HN 0.485 nan 8.230 nan 0.000 0.444 39 N N 3.422 122.185 118.700 0.104 0.000 2.223 39 N HA 0.239 4.971 4.740 -0.013 0.000 0.271 39 N C 1.363 176.905 175.510 0.053 0.000 1.315 39 N CA 1.938 55.032 53.050 0.073 0.000 0.835 39 N CB 0.448 38.991 38.487 0.093 0.000 1.066 39 N HN 0.900 nan 8.380 nan 0.000 0.486 40 G N 3.297 112.127 108.800 0.050 0.000 2.199 40 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.254 40 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.254 40 G C 0.506 175.437 174.900 0.051 0.000 0.982 40 G CA 0.253 45.382 45.100 0.047 0.000 0.632 40 G HN 0.629 nan 8.290 nan 0.000 0.529 41 R N -0.408 120.121 120.500 0.048 0.000 2.548 41 R HA 0.258 4.590 4.340 -0.013 0.000 0.449 41 R C 1.185 177.507 176.300 0.037 0.000 0.928 41 R CA 0.398 56.522 56.100 0.039 0.000 1.107 41 R CB 0.087 30.395 30.300 0.012 0.000 1.557 41 R HN 0.395 nan 8.270 nan 0.000 0.584 42 E N 0.719 120.957 120.200 0.064 0.000 2.114 42 E HA -0.142 4.201 4.350 -0.013 0.000 0.199 42 E C 1.539 178.131 176.600 -0.012 0.000 1.008 42 E CA 1.473 57.903 56.400 0.050 0.000 0.810 42 E CB 0.025 29.793 29.700 0.114 0.000 0.739 42 E HN 0.060 nan 8.360 nan 0.000 0.456 43 M N -0.128 119.444 119.600 -0.047 0.000 2.374 43 M HA 0.039 4.511 4.480 -0.013 0.000 0.264 43 M C 2.119 178.411 176.300 -0.013 0.000 1.067 43 M CA 1.105 56.347 55.300 -0.096 0.000 1.103 43 M CB -0.997 31.531 32.600 -0.120 0.000 1.402 43 M HN 0.191 nan 8.290 nan 0.000 0.444 44 A N -0.183 122.649 122.820 0.020 0.000 1.898 44 A HA -0.054 4.259 4.320 -0.013 0.000 0.216 44 A C 2.424 180.065 177.584 0.094 0.000 1.181 44 A CA 1.544 53.615 52.037 0.057 0.000 0.620 44 A CB -0.766 18.262 19.000 0.046 0.000 0.819 44 A HN 0.280 nan 8.150 nan 0.000 0.442 45 V N -0.129 119.815 119.914 0.050 0.000 2.379 45 V HA -0.184 3.928 4.120 -0.013 0.000 0.245 45 V C 3.050 179.201 176.094 0.095 0.000 1.044 45 V CA 1.710 64.039 62.300 0.047 0.000 1.036 45 V CB -1.264 30.555 31.823 -0.008 0.000 0.664 45 V HN 0.598 nan 8.190 nan 0.000 0.453 46 A N 0.318 123.168 122.820 0.050 0.000 1.892 46 A HA -0.203 4.109 4.320 -0.013 0.000 0.218 46 A C 2.419 180.040 177.584 0.061 0.000 1.188 46 A CA 2.424 54.484 52.037 0.038 0.000 0.631 46 A CB -0.857 18.125 19.000 -0.030 0.000 0.822 46 A HN 0.583 nan 8.150 nan 0.000 0.447 47 A N -2.006 120.853 122.820 0.064 0.000 1.930 47 A HA -0.072 4.240 4.320 -0.013 0.000 0.217 47 A C 2.119 179.781 177.584 0.129 0.000 1.175 47 A CA 1.507 53.580 52.037 0.060 0.000 0.627 47 A CB -0.783 18.250 19.000 0.056 0.000 0.815 47 A HN 0.687 nan 8.150 nan 0.000 0.443 48 Y N 0.371 120.721 120.300 0.084 0.000 2.097 48 Y HA -0.237 4.305 4.550 -0.013 0.000 0.282 48 Y C 2.096 178.066 175.900 0.116 0.000 1.152 48 Y CA 2.097 60.291 58.100 0.157 0.000 1.136 48 Y CB -0.193 38.309 38.460 0.070 0.000 0.975 48 Y HN 0.246 nan 8.280 nan 0.000 0.498 49 L N -0.420 120.995 121.223 0.321 0.000 1.988 49 L HA -0.241 4.091 4.340 -0.013 0.000 0.207 49 L C 2.188 179.114 176.870 0.094 0.000 1.071 49 L CA 1.553 56.514 54.840 0.201 0.000 0.744 49 L CB -0.689 41.452 42.059 0.137 0.000 0.893 49 L HN 0.202 nan 8.230 nan 0.000 0.433 50 D N -0.064 120.369 120.400 0.054 0.000 2.088 50 D HA -0.183 4.449 4.640 -0.013 0.000 0.191 50 D C 2.137 178.386 176.300 -0.084 0.000 0.992 50 D CA 1.257 55.259 54.000 0.003 0.000 0.831 50 D CB -0.204 40.596 40.800 -0.001 0.000 0.973 50 D HN 0.239 nan 8.370 nan 0.000 0.447 51 E N -0.352 119.725 120.200 -0.205 0.000 2.347 51 E HA -0.092 4.251 4.350 -0.013 0.000 0.196 51 E C 1.413 177.551 176.600 -0.770 0.000 1.008 51 E CA 0.848 56.949 56.400 -0.499 0.000 0.852 51 E CB 0.109 29.397 29.700 -0.687 0.000 0.783 51 E HN 0.597 nan 8.360 nan 0.000 0.505 52 H N -2.010 117.012 119.070 -0.080 0.000 2.627 52 H HA 0.175 4.724 4.556 -0.013 0.000 0.211 52 H C 2.088 177.376 175.328 -0.067 0.000 0.873 52 H CA 0.259 56.232 56.048 -0.125 0.000 0.969 52 H CB 0.353 29.935 29.762 -0.300 0.000 1.328 52 H HN -0.089 nan 8.280 nan 0.000 0.423 53 V N 1.413 121.384 119.914 0.095 0.000 2.346 53 V HA -0.132 3.980 4.120 -0.013 0.000 0.244 53 V C 2.664 178.814 176.094 0.093 0.000 1.037 53 V CA 1.193 63.559 62.300 0.109 0.000 1.029 53 V CB -0.414 31.511 31.823 0.170 0.000 0.663 53 V HN 0.061 nan 8.190 nan 0.000 0.454 54 V N 0.609 120.569 119.914 0.077 0.000 2.252 54 V HA -0.205 3.907 4.120 -0.013 0.000 0.249 54 V C 0.181 176.313 176.094 0.062 0.000 1.056 54 V CA 2.756 65.098 62.300 0.070 0.000 1.022 54 V CB -2.052 29.811 31.823 0.067 0.000 0.641 54 V HN 0.499 nan 8.190 nan 0.000 0.445 55 P HA -0.181 nan 4.420 nan 0.000 0.216 55 P C 1.564 178.900 177.300 0.060 0.000 1.153 55 P CA 2.108 65.231 63.100 0.039 0.000 0.858 55 P CB -0.166 31.545 31.700 0.018 0.000 0.789 56 A N -1.297 121.576 122.820 0.089 0.000 2.066 56 A HA -0.068 4.244 4.320 -0.013 0.000 0.218 56 A C 2.098 179.759 177.584 0.128 0.000 1.157 56 A CA 0.971 53.093 52.037 0.141 0.000 0.670 56 A CB -1.407 17.730 19.000 0.229 0.000 0.804 56 A HN 0.138 nan 8.150 nan 0.000 0.453 57 L N 0.203 121.487 121.223 0.102 0.000 2.240 57 L HA 0.014 4.346 4.340 -0.013 0.000 0.211 57 L C 0.142 177.035 176.870 0.038 0.000 1.106 57 L CA -0.107 54.777 54.840 0.073 0.000 0.793 57 L CB -0.306 41.796 42.059 0.073 0.000 0.927 57 L HN 0.227 nan 8.230 nan 0.000 0.446 58 I N 1.262 121.856 120.570 0.041 0.000 2.742 58 I HA -0.025 4.138 4.170 -0.013 0.000 0.287 58 I C 1.496 177.619 176.117 0.009 0.000 1.186 58 I CA 1.285 62.601 61.300 0.028 0.000 1.417 58 I CB -0.538 37.481 38.000 0.031 0.000 1.377 58 I HN 0.415 nan 8.210 nan 0.000 0.556 59 G N 6.373 115.174 108.800 0.001 0.000 2.241 59 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.244 59 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.244 59 G C 0.670 175.552 174.900 -0.031 0.000 0.998 59 G CA -0.311 44.781 45.100 -0.013 0.000 0.621 59 G HN 0.557 nan 8.290 nan 0.000 0.519 60 R N 0.821 121.299 120.500 -0.038 0.000 2.615 60 R HA 0.405 4.737 4.340 -0.013 0.000 0.270 60 R C -0.426 175.843 176.300 -0.051 0.000 1.081 60 R CA -0.212 55.849 56.100 -0.064 0.000 1.154 60 R CB 0.441 30.691 30.300 -0.083 0.000 1.063 60 R HN 0.206 nan 8.270 nan 0.000 0.519 61 D N 1.040 121.402 120.400 -0.063 0.000 2.338 61 D HA 0.083 4.716 4.640 -0.013 0.000 0.255 61 D C 0.572 176.834 176.300 -0.063 0.000 1.237 61 D CA -0.033 53.932 54.000 -0.058 0.000 0.883 61 D CB 1.333 42.096 40.800 -0.061 0.000 1.087 61 D HN 0.555 nan 8.370 nan 0.000 0.485 62 A N 3.245 126.030 122.820 -0.058 0.000 2.178 62 A HA 0.038 4.350 4.320 -0.013 0.000 0.218 62 A C 1.913 179.430 177.584 -0.111 0.000 1.157 62 A CA 1.224 53.219 52.037 -0.069 0.000 0.689 62 A CB -0.295 18.673 19.000 -0.054 0.000 0.787 62 A HN 0.621 nan 8.150 nan 0.000 0.465 63 G N -0.730 108.003 108.800 -0.111 0.000 2.712 63 G HA2 0.016 3.968 3.960 -0.013 0.000 0.212 63 G HA3 0.016 3.968 3.960 -0.013 0.000 0.212 63 G C 0.950 175.752 174.900 -0.164 0.000 1.142 63 G CA -0.331 44.681 45.100 -0.147 0.000 0.789 63 G HN 0.515 nan 8.290 nan 0.000 0.535 64 R N 0.907 121.332 120.500 -0.124 0.000 3.657 64 R HA 0.347 4.679 4.340 -0.013 0.000 0.220 64 R C 0.916 177.156 176.300 -0.100 0.000 1.548 64 R CA -0.341 55.698 56.100 -0.102 0.000 1.465 64 R CB 0.115 30.374 30.300 -0.069 0.000 1.330 64 R HN 0.299 nan 8.270 nan 0.000 0.707 65 I N 0.494 120.951 120.570 -0.189 0.000 2.142 65 I HA -0.288 3.875 4.170 -0.013 0.000 0.240 65 I C 2.394 178.512 176.117 0.001 0.000 1.078 65 I CA 1.268 62.450 61.300 -0.196 0.000 1.343 65 I CB -0.096 37.555 38.000 -0.581 0.000 1.046 65 I HN 0.371 nan 8.210 nan 0.000 0.405 66 E N 1.510 121.707 120.200 -0.005 0.000 2.070 66 E HA -0.313 4.029 4.350 -0.013 0.000 0.197 66 E C 1.680 178.369 176.600 0.147 0.000 1.004 66 E CA 2.113 58.560 56.400 0.079 0.000 0.805 66 E CB -0.264 29.455 29.700 0.031 0.000 0.744 66 E HN 0.435 nan 8.360 nan 0.000 0.451 67 D N -1.642 118.810 120.400 0.087 0.000 2.144 67 D HA -0.117 4.515 4.640 -0.013 0.000 0.199 67 D C 1.640 178.033 176.300 0.155 0.000 0.984 67 D CA 1.859 55.918 54.000 0.100 0.000 0.834 67 D CB -0.135 40.682 40.800 0.027 0.000 0.955 67 D HN 0.218 nan 8.370 nan 0.000 0.465 68 T N -0.996 113.643 114.554 0.142 0.000 2.812 68 T HA -0.112 4.230 4.350 -0.013 0.000 0.264 68 T C 1.314 176.163 174.700 0.248 0.000 1.042 68 T CA 0.940 63.152 62.100 0.186 0.000 1.140 68 T CB -0.563 68.373 68.868 0.114 0.000 0.870 68 T HN 0.368 nan 8.240 nan 0.000 0.445 69 W N 2.127 123.477 121.300 0.084 0.000 2.332 69 W HA -0.197 4.455 4.660 -0.014 0.000 0.321 69 W C 2.471 179.037 176.519 0.079 0.000 1.219 69 W CA 1.201 58.594 57.345 0.080 0.000 1.277 69 W CB -0.151 29.348 29.460 0.065 0.000 1.161 69 W HN 0.099 nan 8.180 nan 0.000 0.476 70 Q N -0.726 119.373 119.800 0.498 0.000 2.096 70 Q HA -0.286 4.047 4.340 -0.013 0.000 0.204 70 Q C 1.936 178.016 176.000 0.135 0.000 0.982 70 Q CA 2.045 58.056 55.803 0.346 0.000 0.850 70 Q CB -1.614 27.289 28.738 0.275 0.000 0.901 70 Q HN 0.589 nan 8.270 nan 0.000 0.422 71 Y N 1.287 121.596 120.300 0.015 0.000 2.128 71 Y HA -0.189 4.352 4.550 -0.013 0.000 0.284 71 Y C 2.045 177.869 175.900 -0.125 0.000 1.154 71 Y CA 1.372 59.436 58.100 -0.060 0.000 1.149 71 Y CB -0.389 38.056 38.460 -0.025 0.000 0.976 71 Y HN 0.010 nan 8.280 nan 0.000 0.505 72 L N -1.443 119.636 121.223 -0.241 0.000 2.156 72 L HA -0.189 4.143 4.340 -0.013 0.000 0.208 72 L C 2.207 178.860 176.870 -0.362 0.000 1.095 72 L CA 1.189 55.816 54.840 -0.356 0.000 0.770 72 L CB -0.770 41.171 42.059 -0.196 0.000 0.914 72 L HN 0.254 nan 8.230 nan 0.000 0.439 73 Y N 1.172 121.153 120.300 -0.531 0.000 2.181 73 Y HA -0.263 4.279 4.550 -0.013 0.000 0.288 73 Y C 2.668 178.187 175.900 -0.636 0.000 1.146 73 Y CA 1.494 59.252 58.100 -0.570 0.000 1.164 73 Y CB -0.092 38.031 38.460 -0.562 0.000 0.982 73 Y HN -0.046 nan 8.280 nan 0.000 0.515 74 R N -0.127 119.915 120.500 -0.764 0.000 2.081 74 R HA -0.070 4.263 4.340 -0.013 0.000 0.235 74 R C 2.633 178.435 176.300 -0.830 0.000 1.131 74 R CA 1.333 56.684 56.100 -1.248 0.000 0.960 74 R CB -1.347 28.393 30.300 -0.932 0.000 0.856 74 R HN 0.489 nan 8.270 nan 0.000 0.436 75 G N -0.288 108.149 108.800 -0.606 0.000 2.450 75 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.220 75 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.220 75 G C 1.218 175.998 174.900 -0.201 0.000 1.130 75 G CA 0.788 45.633 45.100 -0.425 0.000 0.760 75 G HN 0.442 nan 8.290 nan 0.000 0.557 76 A N -0.816 121.879 122.820 -0.207 0.000 2.252 76 A HA 0.413 4.725 4.320 -0.013 0.000 0.207 76 A C 0.530 178.185 177.584 0.118 0.000 1.194 76 A CA -0.055 51.970 52.037 -0.021 0.000 0.809 76 A CB -0.520 18.410 19.000 -0.116 0.000 0.814 76 A HN 0.570 nan 8.150 nan 0.000 0.482 77 Y N -2.817 117.393 120.300 -0.150 0.000 3.305 77 Y HA -0.270 4.272 4.550 -0.013 0.000 0.209 77 Y C 0.485 176.516 175.900 0.219 0.000 1.354 77 Y CA 0.650 58.829 58.100 0.132 0.000 1.392 77 Y CB -2.740 35.768 38.460 0.080 0.000 1.446 77 Y HN 0.597 nan 8.280 nan 0.000 0.553 78 W N -1.445 119.629 121.300 -0.376 0.000 5.271 78 W HA -0.313 4.340 4.660 -0.012 0.000 0.364 78 W C 0.433 176.663 176.519 -0.482 0.000 1.342 78 W CA 1.062 58.035 57.345 -0.621 0.000 0.899 78 W CB -0.873 28.482 29.460 -0.176 0.000 2.450 78 W HN 0.129 nan 8.180 nan 0.000 1.508 79 R N 0.926 121.282 120.500 -0.239 0.000 2.474 79 R HA 0.440 4.773 4.340 -0.013 0.000 0.295 79 R C 0.611 176.900 176.300 -0.018 0.000 0.980 79 R CA -0.853 55.215 56.100 -0.052 0.000 0.934 79 R CB 0.959 31.265 30.300 0.010 0.000 1.101 79 R HN 0.197 nan 8.270 nan 0.000 0.469 80 R N 0.011 120.572 120.500 0.102 0.000 2.265 80 R HA 0.781 5.114 4.340 -0.013 0.000 0.319 80 R C -0.176 176.168 176.300 0.074 0.000 1.006 80 R CA -0.802 55.388 56.100 0.150 0.000 0.880 80 R CB 1.400 31.827 30.300 0.213 0.000 1.077 80 R HN 0.647 nan 8.270 nan 0.000 0.454 81 G N 2.545 111.372 108.800 0.044 0.000 2.703 81 G HA2 0.328 4.280 3.960 -0.013 0.000 0.294 81 G HA3 0.328 4.280 3.960 -0.013 0.000 0.294 81 G C -2.432 172.451 174.900 -0.028 0.000 1.451 81 G CA -1.303 43.801 45.100 0.007 0.000 0.869 81 G HN 0.349 nan 8.290 nan 0.000 0.516 82 P HA -0.132 nan 4.420 nan 0.000 0.216 82 P C 1.872 179.078 177.300 -0.157 0.000 1.153 82 P CA 1.225 64.260 63.100 -0.108 0.000 0.858 82 P CB 0.297 31.927 31.700 -0.117 0.000 0.789 83 V N 0.340 120.166 119.914 -0.147 0.000 2.283 83 V HA -0.175 3.937 4.120 -0.013 0.000 0.243 83 V C 2.746 178.593 176.094 -0.411 0.000 1.039 83 V CA 2.626 64.799 62.300 -0.213 0.000 1.016 83 V CB -2.003 29.745 31.823 -0.125 0.000 0.650 83 V HN 0.160 nan 8.190 nan 0.000 0.449 84 T N 0.340 114.673 114.554 -0.369 0.000 2.652 84 T HA -0.215 4.127 4.350 -0.013 0.000 0.267 84 T C 1.896 176.397 174.700 -0.331 0.000 1.039 84 T CA 1.758 63.585 62.100 -0.456 0.000 1.153 84 T CB -0.317 68.457 68.868 -0.157 0.000 0.863 84 T HN 0.190 nan 8.240 nan 0.000 0.428 85 M N 1.099 120.605 119.600 -0.157 0.000 2.394 85 M HA 0.038 4.511 4.480 -0.013 0.000 0.264 85 M C 2.396 178.664 176.300 -0.054 0.000 1.073 85 M CA 1.079 56.342 55.300 -0.063 0.000 1.111 85 M CB -1.679 30.954 32.600 0.055 0.000 1.401 85 M HN 0.219 nan 8.290 nan 0.000 0.448 86 T N 1.229 115.726 114.554 -0.096 0.000 2.812 86 T HA 0.016 4.358 4.350 -0.013 0.000 0.264 86 T C 1.998 176.658 174.700 -0.066 0.000 1.042 86 T CA 1.468 63.547 62.100 -0.035 0.000 1.140 86 T CB -0.172 68.665 68.868 -0.052 0.000 0.870 86 T HN 0.456 nan 8.240 nan 0.000 0.445 87 A N 1.415 124.122 122.820 -0.188 0.000 1.877 87 A HA -0.029 4.284 4.320 -0.013 0.000 0.216 87 A C 2.276 179.814 177.584 -0.077 0.000 1.186 87 A CA 1.254 53.199 52.037 -0.152 0.000 0.620 87 A CB -0.817 17.975 19.000 -0.346 0.000 0.822 87 A HN 0.511 nan 8.150 nan 0.000 0.443 88 I N -0.305 120.186 120.570 -0.131 0.000 2.286 88 I HA -0.275 3.887 4.170 -0.013 0.000 0.248 88 I C 2.932 179.045 176.117 -0.006 0.000 1.115 88 I CA 1.011 62.231 61.300 -0.132 0.000 1.392 88 I CB -0.366 37.435 38.000 -0.332 0.000 1.065 88 I HN 0.378 nan 8.210 nan 0.000 0.418 89 A N 0.796 123.643 122.820 0.045 0.000 1.933 89 A HA -0.127 4.186 4.320 -0.013 0.000 0.218 89 A C 2.556 180.209 177.584 0.114 0.000 1.175 89 A CA 1.721 53.834 52.037 0.126 0.000 0.628 89 A CB -0.669 18.394 19.000 0.104 0.000 0.814 89 A HN 0.428 nan 8.150 nan 0.000 0.444 90 A N -0.468 122.396 122.820 0.073 0.000 1.877 90 A HA -0.009 4.303 4.320 -0.013 0.000 0.216 90 A C 2.232 179.875 177.584 0.098 0.000 1.186 90 A CA 1.807 53.889 52.037 0.075 0.000 0.620 90 A CB -0.997 18.035 19.000 0.054 0.000 0.822 90 A HN 0.384 nan 8.150 nan 0.000 0.443 91 V N 0.460 120.426 119.914 0.087 0.000 2.295 91 V HA -0.288 3.824 4.120 -0.013 0.000 0.246 91 V C 2.336 178.514 176.094 0.139 0.000 1.049 91 V CA 2.578 64.935 62.300 0.094 0.000 1.024 91 V CB -0.897 30.971 31.823 0.076 0.000 0.648 91 V HN 0.725 nan 8.190 nan 0.000 0.447 92 D N -0.775 119.746 120.400 0.202 0.000 2.123 92 D HA -0.214 4.418 4.640 -0.013 0.000 0.196 92 D C 2.198 178.730 176.300 0.386 0.000 0.992 92 D CA 1.567 55.763 54.000 0.328 0.000 0.833 92 D CB -0.114 40.975 40.800 0.481 0.000 0.954 92 D HN 0.322 nan 8.370 nan 0.000 0.455 93 M N -0.296 119.484 119.600 0.300 0.000 2.117 93 M HA -0.113 4.359 4.480 -0.013 0.000 0.262 93 M C 2.200 178.689 176.300 0.314 0.000 1.065 93 M CA 1.415 56.901 55.300 0.309 0.000 1.114 93 M CB -0.086 32.622 32.600 0.181 0.000 1.361 93 M HN 0.151 nan 8.290 nan 0.000 0.408 94 A N 0.364 123.313 122.820 0.215 0.000 1.877 94 A HA -0.141 4.171 4.320 -0.013 0.000 0.216 94 A C 1.996 179.637 177.584 0.094 0.000 1.186 94 A CA 1.331 53.462 52.037 0.157 0.000 0.620 94 A CB -0.937 18.125 19.000 0.103 0.000 0.822 94 A HN 0.475 nan 8.150 nan 0.000 0.443 95 L N -2.752 118.507 121.223 0.061 0.000 2.083 95 L HA -0.211 4.121 4.340 -0.013 0.000 0.209 95 L C 2.584 179.378 176.870 -0.126 0.000 1.083 95 L CA 1.272 56.072 54.840 -0.066 0.000 0.752 95 L CB -0.527 41.452 42.059 -0.134 0.000 0.899 95 L HN 0.604 nan 8.230 nan 0.000 0.433 96 W N 0.532 121.855 121.300 0.038 0.000 2.402 96 W HA -0.190 4.460 4.660 -0.016 0.000 0.286 96 W C 2.379 178.877 176.519 -0.035 0.000 1.221 96 W CA 1.068 58.420 57.345 0.011 0.000 1.257 96 W CB -0.150 29.340 29.460 0.049 0.000 1.120 96 W HN 0.210 nan 8.180 nan 0.000 0.551 97 D N 0.384 120.880 120.400 0.159 0.000 2.084 97 D HA -0.188 4.444 4.640 -0.013 0.000 0.194 97 D C 1.940 178.172 176.300 -0.112 0.000 0.990 97 D CA 1.636 55.580 54.000 -0.094 0.000 0.826 97 D CB -0.407 40.243 40.800 -0.249 0.000 0.971 97 D HN 0.074 nan 8.370 nan 0.000 0.453 98 I N 0.076 120.595 120.570 -0.085 0.000 2.163 98 I HA -0.276 3.886 4.170 -0.013 0.000 0.243 98 I C 2.471 178.527 176.117 -0.102 0.000 1.085 98 I CA 1.210 62.447 61.300 -0.104 0.000 1.347 98 I CB -0.259 37.691 38.000 -0.083 0.000 1.044 98 I HN 0.048 nan 8.210 nan 0.000 0.408 99 K N 1.253 121.590 120.400 -0.104 0.000 2.026 99 K HA -0.183 4.129 4.320 -0.013 0.000 0.208 99 K C 2.169 178.734 176.600 -0.059 0.000 1.048 99 K CA 1.609 57.831 56.287 -0.109 0.000 0.929 99 K CB -0.186 32.196 32.500 -0.197 0.000 0.713 99 K HN 0.284 nan 8.250 nan 0.000 0.439 100 A N 1.105 123.913 122.820 -0.021 0.000 1.902 100 A HA -0.186 4.127 4.320 -0.013 0.000 0.217 100 A C 1.922 179.457 177.584 -0.082 0.000 1.181 100 A CA 1.780 53.790 52.037 -0.046 0.000 0.623 100 A CB -0.410 18.553 19.000 -0.062 0.000 0.818 100 A HN 0.334 nan 8.150 nan 0.000 0.443 101 K N -0.381 119.960 120.400 -0.098 0.000 2.002 101 K HA -0.070 4.242 4.320 -0.013 0.000 0.209 101 K C 2.307 178.856 176.600 -0.084 0.000 1.048 101 K CA 1.182 57.407 56.287 -0.103 0.000 0.930 101 K CB -0.373 32.044 32.500 -0.137 0.000 0.714 101 K HN 0.421 nan 8.250 nan 0.000 0.438 102 A N 1.237 124.008 122.820 -0.083 0.000 2.024 102 A HA -0.150 4.163 4.320 -0.013 0.000 0.220 102 A C 2.186 179.733 177.584 -0.062 0.000 1.164 102 A CA 1.966 53.961 52.037 -0.070 0.000 0.643 102 A CB -0.553 18.402 19.000 -0.074 0.000 0.806 102 A HN 0.373 nan 8.150 nan 0.000 0.451 103 A N -1.852 120.930 122.820 -0.064 0.000 2.218 103 A HA 0.420 4.732 4.320 -0.013 0.000 0.209 103 A C 1.774 179.322 177.584 -0.060 0.000 1.168 103 A CA 1.129 53.131 52.037 -0.059 0.000 0.804 103 A CB -0.884 18.081 19.000 -0.058 0.000 0.834 103 A HN 1.894 nan 8.150 nan 0.000 0.482 104 G N -0.268 108.494 108.800 -0.063 0.000 2.249 104 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.273 104 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.273 104 G C 0.036 174.896 174.900 -0.067 0.000 1.036 104 G CA 0.868 45.934 45.100 -0.057 0.000 0.824 104 G HN 1.171 nan 8.290 nan 0.000 0.504 105 M N -2.131 117.415 119.600 -0.090 0.000 2.575 105 M HA 0.726 5.199 4.480 -0.013 0.000 0.284 105 M C -2.963 173.236 176.300 -0.168 0.000 1.253 105 M CA -2.671 52.552 55.300 -0.129 0.000 0.861 105 M CB 2.295 34.802 32.600 -0.155 0.000 1.733 105 M HN -0.097 nan 8.290 nan 0.000 0.462 106 P HA 0.040 nan 4.420 nan 0.000 0.271 106 P C 0.553 177.598 177.300 -0.424 0.000 1.218 106 P CA -0.375 62.586 63.100 -0.230 0.000 0.780 106 P CB 1.071 32.743 31.700 -0.047 0.000 0.901 107 L N 4.329 125.205 121.223 -0.579 0.000 2.064 107 L HA -0.257 4.076 4.340 -0.013 0.000 0.216 107 L C 2.558 179.263 176.870 -0.275 0.000 1.077 107 L CA 2.137 56.711 54.840 -0.444 0.000 0.766 107 L CB -2.004 39.772 42.059 -0.471 0.000 0.890 107 L HN 0.487 nan 8.230 nan 0.000 0.435 108 Y N -1.651 118.579 120.300 -0.117 0.000 2.315 108 Y HA -0.188 4.350 4.550 -0.019 0.000 0.288 108 Y C 2.214 178.105 175.900 -0.014 0.000 1.154 108 Y CA 1.373 59.516 58.100 0.072 0.000 1.229 108 Y CB -1.064 37.564 38.460 0.281 0.000 0.980 108 Y HN 0.270 nan 8.280 nan 0.000 0.540 109 Q N 0.329 119.756 119.800 -0.622 0.000 2.123 109 Q HA -0.090 4.243 4.340 -0.013 0.000 0.199 109 Q C 2.302 178.165 176.000 -0.229 0.000 0.966 109 Q CA 1.208 56.758 55.803 -0.421 0.000 0.845 109 Q CB -0.428 28.011 28.738 -0.498 0.000 0.907 109 Q HN 0.575 nan 8.270 nan 0.000 0.439 110 L N 0.466 121.553 121.223 -0.227 0.000 2.141 110 L HA -0.087 4.246 4.340 -0.013 0.000 0.209 110 L C 1.987 178.716 176.870 -0.235 0.000 1.094 110 L CA 1.257 56.010 54.840 -0.145 0.000 0.763 110 L CB -0.337 41.698 42.059 -0.041 0.000 0.908 110 L HN 0.129 nan 8.230 nan 0.000 0.437 111 L N -1.444 119.532 121.223 -0.412 0.000 2.395 111 L HA 0.172 4.505 4.340 -0.013 0.000 0.218 111 L C 1.485 177.789 176.870 -0.943 0.000 1.130 111 L CA 0.794 55.135 54.840 -0.833 0.000 0.826 111 L CB -0.408 40.969 42.059 -1.136 0.000 0.941 111 L HN 0.510 nan 8.230 nan 0.000 0.451 112 G N -1.394 107.147 108.800 -0.433 0.000 2.870 112 G HA2 0.190 4.142 3.960 -0.013 0.000 0.216 112 G HA3 0.190 4.142 3.960 -0.013 0.000 0.216 112 G C 0.459 175.440 174.900 0.135 0.000 0.973 112 G CA -0.319 44.701 45.100 -0.135 0.000 0.807 112 G HN 0.624 nan 8.290 nan 0.000 0.573 113 G N -0.327 108.564 108.800 0.151 0.000 2.710 113 G HA2 0.147 4.099 3.960 -0.013 0.000 0.668 113 G HA3 0.147 4.099 3.960 -0.013 0.000 0.668 113 G C -0.253 174.904 174.900 0.429 0.000 1.320 113 G CA 0.068 45.337 45.100 0.281 0.000 0.860 113 G HN 0.880 nan 8.290 nan 0.000 0.538 114 K N -0.111 120.511 120.400 0.370 0.000 2.368 114 K HA 0.514 4.827 4.320 -0.013 0.000 0.282 114 K C 1.009 177.652 176.600 0.071 0.000 1.035 114 K CA 0.382 56.758 56.287 0.149 0.000 0.973 114 K CB 0.315 32.843 32.500 0.048 0.000 0.957 114 K HN 0.389 nan 8.250 nan 0.000 0.474 115 S N 3.591 119.284 115.700 -0.011 0.000 2.506 115 S HA 0.082 4.544 4.470 -0.013 0.000 0.219 115 S C -0.407 174.149 174.600 -0.073 0.000 1.031 115 S CA -0.253 57.913 58.200 -0.056 0.000 0.911 115 S CB 0.239 63.353 63.200 -0.143 0.000 0.812 115 S HN 0.754 nan 8.310 nan 0.000 0.497 116 R N 0.014 120.449 120.500 -0.108 0.000 2.680 116 R HA 0.541 4.873 4.340 -0.013 0.000 0.269 116 R C -0.441 175.771 176.300 -0.146 0.000 1.026 116 R CA -0.636 55.396 56.100 -0.113 0.000 0.889 116 R CB 0.888 31.110 30.300 -0.130 0.000 1.241 116 R HN -0.226 nan 8.270 nan 0.000 0.463 117 E N 0.780 120.907 120.200 -0.122 0.000 2.076 117 E HA -0.010 4.333 4.350 -0.013 0.000 0.190 117 E C -0.092 176.417 176.600 -0.152 0.000 0.979 117 E CA 1.386 57.707 56.400 -0.132 0.000 0.807 117 E CB 0.321 29.958 29.700 -0.104 0.000 0.761 117 E HN 0.540 nan 8.360 nan 0.000 0.454 118 R N -1.218 119.195 120.500 -0.145 0.000 2.808 118 R HA 0.563 4.895 4.340 -0.013 0.000 0.272 118 R C -1.018 175.232 176.300 -0.084 0.000 0.995 118 R CA -0.938 55.093 56.100 -0.115 0.000 0.917 118 R CB 1.451 31.661 30.300 -0.150 0.000 1.217 118 R HN -0.080 nan 8.270 nan 0.000 0.471 119 V N -0.244 119.647 119.914 -0.039 0.000 2.347 119 V HA 0.415 4.528 4.120 -0.013 0.000 0.280 119 V C 0.309 176.502 176.094 0.164 0.000 1.021 119 V CA -0.949 61.282 62.300 -0.114 0.000 0.847 119 V CB 1.263 32.917 31.823 -0.282 0.000 0.990 119 V HN 0.918 nan 8.190 nan 0.000 0.444 120 M N 5.244 125.033 119.600 0.314 0.000 2.249 120 M HA 0.310 4.783 4.480 -0.013 0.000 0.340 120 M C 0.085 176.435 176.300 0.082 0.000 1.166 120 M CA 1.030 56.342 55.300 0.020 0.000 1.115 120 M CB 0.574 33.248 32.600 0.122 0.000 1.606 120 M HN 0.956 nan 8.290 nan 0.000 0.448 121 T N 3.650 118.135 114.554 -0.114 0.000 2.926 121 T HA 0.680 5.022 4.350 -0.013 0.000 0.289 121 T C -1.664 173.103 174.700 0.112 0.000 1.054 121 T CA -0.376 61.744 62.100 0.033 0.000 1.015 121 T CB 1.282 70.170 68.868 0.033 0.000 1.167 121 T HN 0.599 nan 8.240 nan 0.000 0.526 122 Y N -0.850 119.477 120.300 0.045 0.000 2.492 122 Y HA 0.854 5.398 4.550 -0.010 0.000 0.346 122 Y C -0.780 175.030 175.900 -0.149 0.000 0.997 122 Y CA -1.728 56.310 58.100 -0.102 0.000 1.025 122 Y CB 0.770 39.017 38.460 -0.355 0.000 1.263 122 Y HN 0.747 nan 8.280 nan 0.000 0.454 123 A N 1.999 124.637 122.820 -0.302 0.000 2.311 123 A HA 0.638 4.950 4.320 -0.013 0.000 0.334 123 A C -1.495 175.887 177.584 -0.337 0.000 1.139 123 A CA -0.858 50.772 52.037 -0.680 0.000 0.830 123 A CB 0.294 18.245 19.000 -1.747 0.000 1.234 123 A HN 0.882 nan 8.150 nan 0.000 0.483 124 H N -0.476 118.303 119.070 -0.485 0.000 2.668 124 H HA 0.397 4.946 4.556 -0.012 0.000 0.303 124 H C -0.692 174.454 175.328 -0.305 0.000 1.074 124 H CA -0.368 55.528 56.048 -0.253 0.000 1.406 124 H CB 0.778 30.455 29.762 -0.141 0.000 1.442 124 H HN 0.530 nan 8.280 nan 0.000 0.482 125 C N 4.151 123.385 119.300 -0.109 0.000 2.437 125 C HA 0.423 4.876 4.460 -0.013 0.000 0.307 125 C C 0.259 175.267 174.990 0.031 0.000 1.093 125 C CA -0.821 58.179 59.018 -0.029 0.000 1.463 125 C CB -1.045 26.661 27.740 -0.056 0.000 1.926 125 C HN 0.946 nan 8.230 nan 0.000 0.420 126 T N 0.180 114.774 114.554 0.066 0.000 2.930 126 T HA 0.956 5.299 4.350 -0.013 0.000 0.290 126 T C -0.183 174.557 174.700 0.067 0.000 1.052 126 T CA -0.329 61.815 62.100 0.074 0.000 1.017 126 T CB 2.254 71.173 68.868 0.085 0.000 1.137 126 T HN 0.961 nan 8.240 nan 0.000 0.511 127 G N -0.466 108.371 108.800 0.062 0.000 2.576 127 G HA2 0.399 4.351 3.960 -0.013 0.000 0.290 127 G HA3 0.399 4.351 3.960 -0.013 0.000 0.290 127 G C -0.155 174.771 174.900 0.043 0.000 1.442 127 G CA -0.469 44.661 45.100 0.050 0.000 0.792 127 G HN 0.796 nan 8.290 nan 0.000 0.491 128 Q N -1.135 118.683 119.800 0.029 0.000 2.187 128 Q HA 0.103 4.435 4.340 -0.013 0.000 0.199 128 Q C 1.285 177.295 176.000 0.017 0.000 0.957 128 Q CA 1.614 57.426 55.803 0.015 0.000 0.857 128 Q CB 0.117 28.858 28.738 0.004 0.000 0.929 128 Q HN 0.736 nan 8.270 nan 0.000 0.453 129 T N -4.116 110.455 114.554 0.029 0.000 2.930 129 T HA 0.364 4.706 4.350 -0.013 0.000 0.290 129 T C 1.031 175.766 174.700 0.057 0.000 1.052 129 T CA -0.789 61.335 62.100 0.040 0.000 1.017 129 T CB 0.820 69.703 68.868 0.024 0.000 1.137 129 T HN 0.113 nan 8.240 nan 0.000 0.511 130 I N 0.370 120.983 120.570 0.071 0.000 2.248 130 I HA -0.158 4.004 4.170 -0.013 0.000 0.248 130 I C 2.690 178.822 176.117 0.025 0.000 1.107 130 I CA 1.738 63.055 61.300 0.028 0.000 1.373 130 I CB -0.259 37.726 38.000 -0.024 0.000 1.055 130 I HN 0.784 nan 8.210 nan 0.000 0.418 131 E N 1.300 121.515 120.200 0.025 0.000 2.072 131 E HA -0.217 4.125 4.350 -0.013 0.000 0.191 131 E C 1.698 178.323 176.600 0.042 0.000 0.985 131 E CA 1.553 57.968 56.400 0.025 0.000 0.801 131 E CB -0.138 29.570 29.700 0.013 0.000 0.750 131 E HN 0.377 nan 8.360 nan 0.000 0.452 132 D N -0.135 120.289 120.400 0.040 0.000 2.104 132 D HA -0.197 4.435 4.640 -0.013 0.000 0.194 132 D C 2.103 178.440 176.300 0.062 0.000 0.994 132 D CA 1.427 55.454 54.000 0.045 0.000 0.830 132 D CB -0.878 39.944 40.800 0.037 0.000 0.959 132 D HN 0.324 nan 8.370 nan 0.000 0.452 133 C N 1.100 120.438 119.300 0.063 0.000 2.398 133 C HA -0.152 4.301 4.460 -0.013 0.000 0.276 133 C C 2.898 177.949 174.990 0.102 0.000 1.222 133 C CA 0.552 59.614 59.018 0.073 0.000 1.746 133 C CB -1.303 26.473 27.740 0.060 0.000 2.039 133 C HN 0.311 nan 8.230 nan 0.000 0.470 134 L N 0.742 122.043 121.223 0.131 0.000 2.187 134 L HA -0.014 4.319 4.340 -0.013 0.000 0.213 134 L C 2.792 179.821 176.870 0.264 0.000 1.100 134 L CA 1.506 56.499 54.840 0.256 0.000 0.765 134 L CB -1.110 41.067 42.059 0.196 0.000 0.904 134 L HN 0.628 nan 8.230 nan 0.000 0.437 135 G N -0.589 108.300 108.800 0.149 0.000 2.404 135 G HA2 -0.193 3.760 3.960 -0.013 0.000 0.215 135 G HA3 -0.193 3.760 3.960 -0.013 0.000 0.215 135 G C 1.475 176.440 174.900 0.107 0.000 1.174 135 G CA 0.164 45.336 45.100 0.120 0.000 0.780 135 G HN 0.217 nan 8.290 nan 0.000 0.537 136 E N 0.480 120.738 120.200 0.097 0.000 2.077 136 E HA -0.094 4.248 4.350 -0.013 0.000 0.193 136 E C 2.884 179.573 176.600 0.149 0.000 0.989 136 E CA 0.759 57.229 56.400 0.116 0.000 0.800 136 E CB -0.603 29.184 29.700 0.144 0.000 0.746 136 E HN 0.284 nan 8.360 nan 0.000 0.452 137 V N 1.652 121.601 119.914 0.059 0.000 2.332 137 V HA -0.282 3.830 4.120 -0.013 0.000 0.248 137 V C 2.466 178.465 176.094 -0.157 0.000 1.055 137 V CA 1.809 64.022 62.300 -0.145 0.000 1.038 137 V CB -0.929 30.635 31.823 -0.432 0.000 0.651 137 V HN 0.251 nan 8.190 nan 0.000 0.450 138 A N 1.484 124.351 122.820 0.078 0.000 1.865 138 A HA -0.276 4.036 4.320 -0.013 0.000 0.217 138 A C 2.353 179.994 177.584 0.096 0.000 1.191 138 A CA 2.352 54.520 52.037 0.217 0.000 0.623 138 A CB -0.545 18.637 19.000 0.304 0.000 0.826 138 A HN 0.707 nan 8.150 nan 0.000 0.444 139 R N -1.830 118.690 120.500 0.032 0.000 2.075 139 R HA -0.108 4.224 4.340 -0.013 0.000 0.232 139 R C 2.038 178.306 176.300 -0.052 0.000 1.126 139 R CA 1.489 57.565 56.100 -0.041 0.000 0.963 139 R CB -0.855 29.364 30.300 -0.134 0.000 0.858 139 R HN 0.592 nan 8.270 nan 0.000 0.435 140 H N 1.044 120.126 119.070 0.020 0.000 2.387 140 H HA -0.045 4.503 4.556 -0.014 0.000 0.299 140 H C 2.317 177.747 175.328 0.169 0.000 1.090 140 H CA 1.938 58.024 56.048 0.063 0.000 1.332 140 H CB 0.057 29.726 29.762 -0.155 0.000 1.386 140 H HN 0.288 nan 8.280 nan 0.000 0.516 141 V N -0.367 119.638 119.914 0.152 0.000 2.759 141 V HA -0.087 4.025 4.120 -0.013 0.000 0.256 141 V C 1.933 178.100 176.094 0.122 0.000 1.080 141 V CA 1.283 63.650 62.300 0.111 0.000 1.101 141 V CB -0.107 31.718 31.823 0.002 0.000 0.698 141 V HN 0.114 nan 8.190 nan 0.000 0.477 142 E N 1.235 121.504 120.200 0.114 0.000 2.107 142 E HA 0.017 4.359 4.350 -0.013 0.000 0.191 142 E C 2.115 178.776 176.600 0.101 0.000 0.982 142 E CA 1.204 57.658 56.400 0.090 0.000 0.809 142 E CB -0.363 29.377 29.700 0.066 0.000 0.756 142 E HN 0.619 nan 8.360 nan 0.000 0.459 143 L N -0.386 120.932 121.223 0.158 0.000 2.549 143 L HA 0.002 4.334 4.340 -0.013 0.000 0.229 143 L C 1.476 178.410 176.870 0.106 0.000 1.158 143 L CA 0.749 55.697 54.840 0.180 0.000 0.842 143 L CB -0.300 41.957 42.059 0.330 0.000 0.952 143 L HN 0.296 nan 8.230 nan 0.000 0.452 144 G N -1.958 106.900 108.800 0.097 0.000 2.195 144 G HA2 -0.287 3.665 3.960 -0.013 0.000 0.224 144 G HA3 -0.287 3.665 3.960 -0.013 0.000 0.224 144 G C 0.069 174.959 174.900 -0.016 0.000 0.990 144 G CA -0.588 44.515 45.100 0.006 0.000 0.639 144 G HN 0.217 nan 8.290 nan 0.000 0.514 145 Y N 1.328 121.670 120.300 0.071 0.000 2.620 145 Y HA 0.308 4.852 4.550 -0.011 0.000 0.330 145 Y C 1.973 177.848 175.900 -0.041 0.000 1.186 145 Y CA 0.255 58.367 58.100 0.021 0.000 1.467 145 Y CB 0.567 39.059 38.460 0.054 0.000 1.262 145 Y HN 0.026 nan 8.280 nan 0.000 0.550 146 R N 2.042 122.577 120.500 0.059 0.000 2.334 146 R HA 0.414 4.747 4.340 -0.013 0.000 0.216 146 R C -0.214 176.068 176.300 -0.031 0.000 0.905 146 R CA 0.236 56.334 56.100 -0.004 0.000 1.064 146 R CB 0.205 30.507 30.300 0.005 0.000 1.046 146 R HN 0.557 nan 8.270 nan 0.000 0.508 147 A N 0.593 123.411 122.820 -0.003 0.000 2.549 147 A HA 0.617 4.929 4.320 -0.013 0.000 0.297 147 A C -0.825 176.683 177.584 -0.125 0.000 1.061 147 A CA -0.659 51.318 52.037 -0.100 0.000 0.690 147 A CB 1.857 20.711 19.000 -0.243 0.000 1.287 147 A HN -0.023 nan 8.150 nan 0.000 0.402 148 V N -1.060 118.721 119.914 -0.221 0.000 2.971 148 V HA 0.791 4.903 4.120 -0.013 0.000 0.309 148 V C -0.504 175.417 176.094 -0.288 0.000 1.130 148 V CA -0.954 61.203 62.300 -0.239 0.000 0.964 148 V CB 1.808 33.487 31.823 -0.240 0.000 1.029 148 V HN 1.072 nan 8.190 nan 0.000 0.427 149 R N 2.400 122.739 120.500 -0.268 0.000 2.229 149 R HA 0.738 5.071 4.340 -0.013 0.000 0.328 149 R C -0.751 175.470 176.300 -0.130 0.000 1.009 149 R CA -0.342 55.586 56.100 -0.286 0.000 0.864 149 R CB 1.641 31.710 30.300 -0.386 0.000 1.085 149 R HN 1.115 nan 8.270 nan 0.000 0.453 150 V N 2.114 122.042 119.914 0.024 0.000 2.435 150 V HA 0.569 4.682 4.120 -0.013 0.000 0.290 150 V C -0.886 175.359 176.094 0.252 0.000 1.030 150 V CA -0.789 61.579 62.300 0.112 0.000 0.881 150 V CB 1.800 33.703 31.823 0.134 0.000 0.983 150 V HN 0.673 nan 8.190 nan 0.000 0.445 151 Q N 3.110 123.013 119.800 0.171 0.000 2.379 151 Q HA 0.775 5.107 4.340 -0.013 0.000 0.278 151 Q C -0.707 175.382 176.000 0.148 0.000 1.068 151 Q CA -0.350 55.586 55.803 0.221 0.000 0.816 151 Q CB 2.409 31.253 28.738 0.178 0.000 1.387 151 Q HN 1.222 nan 8.270 nan 0.000 0.413 152 S N -0.991 114.808 115.700 0.165 0.000 2.596 152 S HA 0.796 5.259 4.470 -0.013 0.000 0.270 152 S C -0.292 174.383 174.600 0.125 0.000 1.155 152 S CA -0.334 57.942 58.200 0.127 0.000 0.827 152 S CB 1.578 64.857 63.200 0.132 0.000 1.130 152 S HN 0.712 nan 8.310 nan 0.000 0.467 153 G N 0.114 108.946 108.800 0.053 0.000 2.569 153 G HA2 0.508 4.460 3.960 -0.013 0.000 0.249 153 G HA3 0.508 4.460 3.960 -0.013 0.000 0.249 153 G C -0.776 174.026 174.900 -0.164 0.000 1.216 153 G CA -0.546 44.542 45.100 -0.020 0.000 0.845 153 G HN 1.018 nan 8.290 nan 0.000 0.568 154 V N 3.489 123.281 119.914 -0.202 0.000 2.328 154 V HA 0.210 4.322 4.120 -0.013 0.000 0.278 154 V C -1.829 174.084 176.094 -0.301 0.000 1.021 154 V CA -1.272 60.776 62.300 -0.420 0.000 0.838 154 V CB 1.301 33.049 31.823 -0.125 0.000 0.999 154 V HN 0.594 nan 8.190 nan 0.000 0.447 155 P HA 0.312 nan 4.420 nan 0.000 0.260 155 P C 0.536 177.769 177.300 -0.111 0.000 1.172 155 P CA 1.547 64.542 63.100 -0.175 0.000 0.760 155 P CB 0.166 31.781 31.700 -0.142 0.000 0.773 186 T N 3.255 117.850 114.554 0.068 0.000 2.708 186 T HA -0.102 4.240 4.350 -0.013 0.000 0.266 186 T C 1.669 176.459 174.700 0.151 0.000 1.037 186 T CA 1.900 64.073 62.100 0.122 0.000 1.146 186 T CB -0.388 68.531 68.868 0.085 0.000 0.865 186 T HN 0.686 nan 8.240 nan 0.000 0.435 187 E N 1.427 121.680 120.200 0.088 0.000 2.085 187 E HA -0.109 4.233 4.350 -0.013 0.000 0.194 187 E C 2.111 178.753 176.600 0.069 0.000 0.994 187 E CA 1.447 57.887 56.400 0.067 0.000 0.801 187 E CB -0.122 29.601 29.700 0.039 0.000 0.743 187 E HN 0.415 nan 8.360 nan 0.000 0.453 188 K N -0.981 119.465 120.400 0.076 0.000 2.057 188 K HA -0.171 4.142 4.320 -0.013 0.000 0.206 188 K C 2.236 178.905 176.600 0.114 0.000 1.050 188 K CA 1.301 57.629 56.287 0.068 0.000 0.935 188 K CB -0.416 32.108 32.500 0.040 0.000 0.715 188 K HN 0.214 nan 8.250 nan 0.000 0.439 189 Y N 2.090 122.413 120.300 0.039 0.000 2.114 189 Y HA -0.199 4.343 4.550 -0.013 0.000 0.284 189 Y C 1.814 177.763 175.900 0.081 0.000 1.143 189 Y CA 1.347 59.490 58.100 0.072 0.000 1.135 189 Y CB -0.459 38.041 38.460 0.068 0.000 0.980 189 Y HN -0.090 nan 8.280 nan 0.000 0.499 190 L N 0.393 121.567 121.223 -0.081 0.000 2.079 190 L HA -0.287 4.046 4.340 -0.013 0.000 0.210 190 L C 2.109 178.890 176.870 -0.148 0.000 1.081 190 L CA 1.573 56.310 54.840 -0.171 0.000 0.752 190 L CB -0.638 41.421 42.059 -0.001 0.000 0.896 190 L HN 0.335 nan 8.230 nan 0.000 0.433 191 N N -1.243 117.418 118.700 -0.065 0.000 2.300 191 N HA -0.162 4.570 4.740 -0.013 0.000 0.179 191 N C 1.812 177.283 175.510 -0.065 0.000 1.016 191 N CA 0.962 53.985 53.050 -0.045 0.000 0.876 191 N CB -0.121 38.364 38.487 -0.003 0.000 0.979 191 N HN 0.423 nan 8.380 nan 0.000 0.432 192 H N 0.950 119.918 119.070 -0.170 0.000 2.372 192 H HA 0.238 4.786 4.556 -0.013 0.000 0.301 192 H C 1.894 177.026 175.328 -0.327 0.000 1.065 192 H CA 1.397 57.329 56.048 -0.193 0.000 1.364 192 H CB -0.074 29.614 29.762 -0.123 0.000 1.406 192 H HN 0.128 nan 8.280 nan 0.000 0.521 193 A N 1.243 123.776 122.820 -0.479 0.000 1.903 193 A HA -0.164 4.148 4.320 -0.013 0.000 0.219 193 A C -0.014 177.060 177.584 -0.850 0.000 1.191 193 A CA 1.992 53.590 52.037 -0.733 0.000 0.638 193 A CB -1.563 17.032 19.000 -0.676 0.000 0.823 193 A HN 0.462 nan 8.150 nan 0.000 0.451 194 P HA -0.151 nan 4.420 nan 0.000 0.216 194 P C 1.184 178.218 177.300 -0.443 0.000 1.150 194 P CA 1.574 64.570 63.100 -0.173 0.000 0.837 194 P CB -0.068 31.647 31.700 0.026 0.000 0.786 195 K N -0.898 119.216 120.400 -0.477 0.000 2.097 195 K HA -0.141 4.171 4.320 -0.013 0.000 0.206 195 K C 1.969 178.228 176.600 -0.568 0.000 1.049 195 K CA 1.056 57.069 56.287 -0.457 0.000 0.933 195 K CB -0.920 31.333 32.500 -0.411 0.000 0.717 195 K HN 0.083 nan 8.250 nan 0.000 0.442 196 L N 0.793 121.536 121.223 -0.801 0.000 2.017 196 L HA -0.157 4.176 4.340 -0.013 0.000 0.208 196 L C 1.898 178.405 176.870 -0.606 0.000 1.073 196 L CA 1.795 56.204 54.840 -0.718 0.000 0.745 196 L CB -0.569 40.963 42.059 -0.879 0.000 0.894 196 L HN -0.005 nan 8.230 nan 0.000 0.432 197 F N 0.288 119.966 119.950 -0.453 0.000 2.186 197 F HA -0.017 4.502 4.527 -0.013 0.000 0.299 197 F C 2.600 177.969 175.800 -0.719 0.000 1.090 197 F CA 0.884 58.579 58.000 -0.509 0.000 1.307 197 F CB -1.795 36.899 39.000 -0.509 0.000 1.019 197 F HN 0.206 nan 8.300 nan 0.000 0.489 198 A N 0.355 122.628 122.820 -0.911 0.000 1.902 198 A HA -0.061 4.251 4.320 -0.013 0.000 0.217 198 A C 2.492 179.927 177.584 -0.249 0.000 1.181 198 A CA 1.979 53.617 52.037 -0.665 0.000 0.623 198 A CB -1.321 17.421 19.000 -0.431 0.000 0.818 198 A HN 0.307 nan 8.150 nan 0.000 0.443 199 A N -0.006 122.673 122.820 -0.236 0.000 1.877 199 A HA -0.038 4.274 4.320 -0.013 0.000 0.216 199 A C 2.380 179.939 177.584 -0.043 0.000 1.186 199 A CA 2.451 54.410 52.037 -0.129 0.000 0.620 199 A CB -1.375 17.542 19.000 -0.138 0.000 0.822 199 A HN 1.218 nan 8.150 nan 0.000 0.443 200 V N -2.481 117.438 119.914 0.008 0.000 2.407 200 V HA -0.208 3.904 4.120 -0.013 0.000 0.248 200 V C 2.272 178.497 176.094 0.219 0.000 1.055 200 V CA 2.049 64.471 62.300 0.203 0.000 1.049 200 V CB -0.938 31.000 31.823 0.191 0.000 0.662 200 V HN 0.420 nan 8.190 nan 0.000 0.455 201 R N 0.392 120.956 120.500 0.108 0.000 2.075 201 R HA -0.054 4.278 4.340 -0.013 0.000 0.232 201 R C 2.417 178.763 176.300 0.077 0.000 1.126 201 R CA 1.736 57.913 56.100 0.128 0.000 0.963 201 R CB -0.807 29.587 30.300 0.157 0.000 0.858 201 R HN 0.808 nan 8.270 nan 0.000 0.435 202 E N 0.791 121.003 120.200 0.021 0.000 2.077 202 E HA -0.203 4.139 4.350 -0.013 0.000 0.193 202 E C 2.015 178.567 176.600 -0.081 0.000 0.989 202 E CA 1.062 57.450 56.400 -0.019 0.000 0.800 202 E CB 0.059 29.736 29.700 -0.038 0.000 0.746 202 E HN 0.159 nan 8.360 nan 0.000 0.452 203 R N -1.197 119.206 120.500 -0.162 0.000 2.127 203 R HA -0.032 4.301 4.340 -0.013 0.000 0.217 203 R C 1.254 177.211 176.300 -0.572 0.000 1.074 203 R CA 0.936 56.783 56.100 -0.423 0.000 0.991 203 R CB 0.085 29.986 30.300 -0.665 0.000 0.895 203 R HN 0.128 nan 8.270 nan 0.000 0.450 204 F N -0.464 119.492 119.950 0.009 0.000 2.706 204 F HA 0.421 4.941 4.527 -0.012 0.000 0.308 204 F C 0.956 176.765 175.800 0.015 0.000 1.095 204 F CA 0.453 58.460 58.000 0.012 0.000 1.244 204 F CB 1.117 40.125 39.000 0.013 0.000 1.063 204 F HN 0.228 nan 8.300 nan 0.000 0.582 205 G N 0.715 109.610 108.800 0.157 0.000 2.757 205 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.638 205 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.638 205 G C -0.090 174.883 174.900 0.122 0.000 1.344 205 G CA -0.205 44.964 45.100 0.115 0.000 0.855 205 G HN 0.116 nan 8.290 nan 0.000 0.537 206 D N -0.157 120.302 120.400 0.098 0.000 2.349 206 D HA 0.054 4.687 4.640 -0.013 0.000 0.215 206 D C 1.521 177.855 176.300 0.056 0.000 1.016 206 D CA 0.733 54.796 54.000 0.105 0.000 0.870 206 D CB 0.101 40.971 40.800 0.116 0.000 0.917 206 D HN 0.417 nan 8.370 nan 0.000 0.524 207 D N 0.725 121.136 120.400 0.019 0.000 2.149 207 D HA -0.061 4.572 4.640 -0.013 0.000 0.201 207 D C 1.169 177.371 176.300 -0.164 0.000 0.972 207 D CA 0.090 54.059 54.000 -0.052 0.000 0.835 207 D CB 0.044 40.821 40.800 -0.038 0.000 0.966 207 D HN 0.163 nan 8.370 nan 0.000 0.476 208 L N 2.601 123.763 121.223 -0.103 0.000 2.490 208 L HA -0.037 4.295 4.340 -0.013 0.000 0.274 208 L C -0.101 176.674 176.870 -0.158 0.000 1.201 208 L CA 0.213 54.957 54.840 -0.160 0.000 0.869 208 L CB 0.320 42.331 42.059 -0.080 0.000 1.123 208 L HN 0.037 nan 8.230 nan 0.000 0.484 209 H N 4.678 123.703 119.070 -0.076 0.000 2.620 209 H HA 0.377 4.924 4.556 -0.014 0.000 0.313 209 H C -0.397 174.812 175.328 -0.197 0.000 1.075 209 H CA -0.260 55.718 56.048 -0.117 0.000 1.397 209 H CB 1.311 30.889 29.762 -0.306 0.000 1.446 209 H HN 0.504 nan 8.280 nan 0.000 0.493 210 V N 5.500 125.405 119.914 -0.015 0.000 2.487 210 V HA 0.435 4.548 4.120 -0.013 0.000 0.298 210 V C -1.238 174.747 176.094 -0.181 0.000 1.028 210 V CA -0.705 61.529 62.300 -0.110 0.000 0.860 210 V CB 1.156 32.966 31.823 -0.022 0.000 0.991 210 V HN 0.367 nan 8.190 nan 0.000 0.427 211 L N 5.505 126.532 121.223 -0.326 0.000 2.322 211 L HA 0.766 5.098 4.340 -0.013 0.000 0.269 211 L C -0.419 176.399 176.870 -0.087 0.000 1.012 211 L CA -0.430 54.160 54.840 -0.416 0.000 0.815 211 L CB 1.576 42.992 42.059 -1.072 0.000 1.295 211 L HN 0.962 nan 8.230 nan 0.000 0.438 212 H N -0.412 118.642 119.070 -0.028 0.000 3.029 212 H HA 0.451 4.999 4.556 -0.013 0.000 0.358 212 H C -1.844 173.575 175.328 0.152 0.000 1.129 212 H CA -0.645 55.467 56.048 0.107 0.000 1.230 212 H CB 1.569 31.447 29.762 0.194 0.000 1.827 212 H HN 0.557 nan 8.280 nan 0.000 0.530 213 D N 3.530 123.598 120.400 -0.553 0.000 2.303 213 D HA 0.134 4.766 4.640 -0.013 0.000 0.236 213 D C 0.746 176.690 176.300 -0.593 0.000 1.068 213 D CA -0.326 53.383 54.000 -0.487 0.000 0.830 213 D CB 1.814 42.282 40.800 -0.553 0.000 1.109 213 D HN 0.391 nan 8.370 nan 0.000 0.496 214 V N 2.762 122.529 119.914 -0.246 0.000 3.649 214 V HA 0.135 4.248 4.120 -0.013 0.000 0.275 214 V C 0.135 176.173 176.094 -0.093 0.000 1.281 214 V CA 0.558 62.846 62.300 -0.020 0.000 1.143 214 V CB -1.328 30.616 31.823 0.203 0.000 0.892 214 V HN 0.779 nan 8.190 nan 0.000 0.441 215 H N 2.234 121.217 119.070 -0.144 0.000 2.655 215 H HA -0.200 4.349 4.556 -0.013 0.000 0.313 215 H C 0.821 175.789 175.328 -0.599 0.000 1.141 215 H CA 1.003 56.902 56.048 -0.248 0.000 1.138 215 H CB -2.359 27.219 29.762 -0.307 0.000 1.446 215 H HN 1.135 nan 8.280 nan 0.000 0.415 216 H N -1.357 117.704 119.070 -0.014 0.000 2.529 216 H HA -0.234 4.314 4.556 -0.013 0.000 0.319 216 H C 0.715 176.043 175.328 -0.001 0.000 1.072 216 H CA 1.159 57.202 56.048 -0.008 0.000 1.126 216 H CB -0.975 28.780 29.762 -0.011 0.000 1.474 216 H HN 0.576 nan 8.280 nan 0.000 0.406 217 R N -0.360 120.060 120.500 -0.133 0.000 2.297 217 R HA 0.213 4.546 4.340 -0.013 0.000 0.197 217 R C 0.462 176.748 176.300 -0.023 0.000 0.943 217 R CA -0.097 55.926 56.100 -0.127 0.000 1.038 217 R CB 0.368 30.528 30.300 -0.233 0.000 0.957 217 R HN 0.158 nan 8.270 nan 0.000 0.484 218 L N 0.160 121.403 121.223 0.032 0.000 2.332 218 L HA 0.296 4.628 4.340 -0.013 0.000 0.269 218 L C 0.852 177.754 176.870 0.053 0.000 1.016 218 L CA -0.507 54.371 54.840 0.064 0.000 0.809 218 L CB 1.392 43.517 42.059 0.110 0.000 1.280 218 L HN -0.013 nan 8.230 nan 0.000 0.447 219 T N -2.225 112.354 114.554 0.041 0.000 2.902 219 T HA 0.426 4.768 4.350 -0.013 0.000 0.280 219 T C -2.061 172.647 174.700 0.014 0.000 0.992 219 T CA -1.737 60.377 62.100 0.023 0.000 1.015 219 T CB 1.320 70.195 68.868 0.012 0.000 1.044 219 T HN 0.369 nan 8.240 nan 0.000 0.520 220 P HA -0.100 nan 4.420 nan 0.000 0.216 220 P C 1.512 178.791 177.300 -0.035 0.000 1.157 220 P CA 0.536 63.621 63.100 -0.024 0.000 0.880 220 P CB -0.060 31.610 31.700 -0.049 0.000 0.791 221 I N -0.354 120.186 120.570 -0.050 0.000 2.394 221 I HA -0.200 3.962 4.170 -0.013 0.000 0.251 221 I C 1.892 177.973 176.117 -0.061 0.000 1.136 221 I CA 1.578 62.825 61.300 -0.089 0.000 1.425 221 I CB -0.698 37.244 38.000 -0.098 0.000 1.079 221 I HN -0.048 nan 8.210 nan 0.000 0.425 222 E N 0.111 120.302 120.200 -0.014 0.000 2.107 222 E HA -0.137 4.205 4.350 -0.013 0.000 0.191 222 E C 2.253 178.878 176.600 0.042 0.000 0.982 222 E CA 1.074 57.486 56.400 0.020 0.000 0.809 222 E CB -0.317 29.414 29.700 0.051 0.000 0.756 222 E HN 0.557 nan 8.360 nan 0.000 0.459 223 A N 1.566 124.413 122.820 0.045 0.000 1.969 223 A HA -0.034 4.279 4.320 -0.013 0.000 0.218 223 A C 2.379 179.988 177.584 0.042 0.000 1.169 223 A CA 1.423 53.500 52.037 0.067 0.000 0.635 223 A CB -0.489 18.547 19.000 0.059 0.000 0.810 223 A HN 0.274 nan 8.150 nan 0.000 0.445 224 A N 0.109 122.931 122.820 0.004 0.000 1.902 224 A HA -0.173 4.140 4.320 -0.013 0.000 0.217 224 A C 2.251 179.835 177.584 -0.000 0.000 1.181 224 A CA 1.746 53.782 52.037 -0.001 0.000 0.623 224 A CB -0.533 18.420 19.000 -0.079 0.000 0.818 224 A HN 0.584 nan 8.150 nan 0.000 0.443 225 R N -0.667 119.819 120.500 -0.023 0.000 2.083 225 R HA -0.160 4.172 4.340 -0.013 0.000 0.237 225 R C 2.062 178.371 176.300 0.016 0.000 1.137 225 R CA 1.896 57.989 56.100 -0.012 0.000 0.951 225 R CB -0.511 29.779 30.300 -0.017 0.000 0.851 225 R HN 0.411 nan 8.270 nan 0.000 0.434 226 L N 0.838 122.082 121.223 0.036 0.000 2.012 226 L HA -0.022 4.311 4.340 -0.013 0.000 0.210 226 L C 2.266 179.170 176.870 0.057 0.000 1.073 226 L CA 2.425 57.297 54.840 0.052 0.000 0.748 226 L CB -1.098 41.018 42.059 0.094 0.000 0.891 226 L HN 0.346 nan 8.230 nan 0.000 0.431 227 G N -0.814 108.018 108.800 0.054 0.000 2.440 227 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.218 227 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.218 227 G C 1.708 176.624 174.900 0.026 0.000 1.154 227 G CA 1.036 46.162 45.100 0.044 0.000 0.767 227 G HN 0.430 nan 8.290 nan 0.000 0.552 228 K N 0.484 120.900 120.400 0.027 0.000 2.057 228 K HA 0.102 4.414 4.320 -0.013 0.000 0.206 228 K C 2.938 179.533 176.600 -0.008 0.000 1.050 228 K CA 0.976 57.270 56.287 0.013 0.000 0.935 228 K CB -0.230 32.283 32.500 0.023 0.000 0.715 228 K HN 0.258 nan 8.250 nan 0.000 0.439 229 A N 1.059 123.886 122.820 0.011 0.000 1.972 229 A HA -0.113 4.200 4.320 -0.013 0.000 0.219 229 A C 2.145 179.753 177.584 0.040 0.000 1.169 229 A CA 1.729 53.778 52.037 0.021 0.000 0.635 229 A CB -0.543 18.482 19.000 0.042 0.000 0.810 229 A HN 0.230 nan 8.150 nan 0.000 0.446 230 V N -3.289 116.661 119.914 0.061 0.000 3.647 230 V HA 0.127 4.239 4.120 -0.013 0.000 0.279 230 V C 1.397 177.423 176.094 -0.113 0.000 1.314 230 V CA 1.062 63.432 62.300 0.118 0.000 1.125 230 V CB -0.449 31.439 31.823 0.108 0.000 0.907 230 V HN 0.505 nan 8.190 nan 0.000 0.434 231 E N 1.588 121.701 120.200 -0.145 0.000 2.130 231 E HA -0.155 4.187 4.350 -0.013 0.000 0.196 231 E C -0.440 175.945 176.600 -0.359 0.000 0.998 231 E CA 2.029 58.336 56.400 -0.155 0.000 0.806 231 E CB -0.916 28.735 29.700 -0.082 0.000 0.738 231 E HN 0.600 nan 8.360 nan 0.000 0.459 232 P HA -0.132 nan 4.420 nan 0.000 0.226 232 P C 0.157 176.799 177.300 -1.096 0.000 1.153 232 P CA 1.063 63.668 63.100 -0.825 0.000 0.777 232 P CB 0.020 31.224 31.700 -0.827 0.000 0.794 233 Y N -2.491 117.570 120.300 -0.399 0.000 2.466 233 Y HA 0.114 4.656 4.550 -0.013 0.000 0.272 233 Y C 0.629 176.390 175.900 -0.231 0.000 1.169 233 Y CA -0.606 57.323 58.100 -0.286 0.000 1.285 233 Y CB -1.433 36.975 38.460 -0.087 0.000 1.078 233 Y HN 0.072 nan 8.280 nan 0.000 0.523 234 H N -0.658 118.423 119.070 0.019 0.000 2.499 234 H HA -0.160 4.388 4.556 -0.013 0.000 0.321 234 H C -0.404 174.940 175.328 0.027 0.000 1.026 234 H CA -0.225 55.833 56.048 0.017 0.000 1.077 234 H CB -1.676 28.106 29.762 0.035 0.000 1.612 234 H HN 0.160 nan 8.280 nan 0.000 0.374 235 L N 0.516 121.770 121.223 0.052 0.000 2.461 235 L HA -0.012 4.321 4.340 -0.013 0.000 0.272 235 L C 2.029 178.950 176.870 0.084 0.000 1.197 235 L CA 0.388 55.227 54.840 -0.002 0.000 0.836 235 L CB -0.101 41.874 42.059 -0.140 0.000 1.105 235 L HN 0.350 nan 8.230 nan 0.000 0.477 236 F N 2.566 122.452 119.950 -0.106 0.000 2.134 236 F HA -0.041 4.479 4.527 -0.012 0.000 0.299 236 F C 0.250 176.042 175.800 -0.014 0.000 1.097 236 F CA 1.129 59.033 58.000 -0.160 0.000 1.264 236 F CB 0.223 38.953 39.000 -0.450 0.000 1.001 236 F HN 0.542 nan 8.300 nan 0.000 0.479 237 W N -0.649 120.651 121.300 -0.000 0.000 3.057 237 W HA 0.502 5.154 4.660 -0.013 0.000 0.328 237 W C -2.752 173.734 176.519 -0.055 0.000 1.232 237 W CA -2.294 55.012 57.345 -0.064 0.000 1.187 237 W CB 0.024 29.408 29.460 -0.126 0.000 1.417 237 W HN -0.171 nan 8.180 nan 0.000 0.569 238 L N 3.384 124.817 121.223 0.350 0.000 2.342 238 L HA 0.500 4.833 4.340 -0.013 0.000 0.276 238 L C -0.017 176.875 176.870 0.037 0.000 0.997 238 L CA -0.812 54.165 54.840 0.227 0.000 0.838 238 L CB 1.088 43.230 42.059 0.139 0.000 1.224 238 L HN 0.545 nan 8.230 nan 0.000 0.416 239 E N 1.889 122.066 120.200 -0.039 0.000 2.227 239 E HA 0.390 4.732 4.350 -0.013 0.000 0.268 239 E C -0.492 176.005 176.600 -0.172 0.000 0.990 239 E CA -0.712 55.515 56.400 -0.289 0.000 0.856 239 E CB 1.105 30.515 29.700 -0.483 0.000 1.159 239 E HN 0.494 nan 8.360 nan 0.000 0.401 240 D N 1.042 121.326 120.400 -0.194 0.000 2.697 240 D HA -0.217 4.416 4.640 -0.013 0.000 0.235 240 D C 0.125 176.418 176.300 -0.012 0.000 1.167 240 D CA 0.603 54.538 54.000 -0.109 0.000 0.656 240 D CB -1.240 39.496 40.800 -0.106 0.000 1.025 240 D HN 0.599 nan 8.370 nan 0.000 0.419 241 C N -0.887 118.411 119.300 -0.002 0.000 2.432 241 C HA 0.075 4.527 4.460 -0.013 0.000 0.277 241 C C 1.476 176.510 174.990 0.072 0.000 1.249 241 C CA 0.804 59.852 59.018 0.051 0.000 1.725 241 C CB -0.964 26.803 27.740 0.046 0.000 2.028 241 C HN 0.544 nan 8.230 nan 0.000 0.477 242 V N -4.664 115.289 119.914 0.065 0.000 3.159 242 V HA 0.584 4.697 4.120 -0.013 0.000 0.308 242 V C -3.215 172.930 176.094 0.084 0.000 1.190 242 V CA -2.518 59.833 62.300 0.083 0.000 1.037 242 V CB 0.893 32.744 31.823 0.047 0.000 1.060 242 V HN -0.148 nan 8.190 nan 0.000 0.437 243 P HA 0.436 nan 4.420 nan 0.000 0.267 243 P C -0.046 177.286 177.300 0.053 0.000 1.209 243 P CA 0.320 63.442 63.100 0.037 0.000 0.763 243 P CB 1.119 32.848 31.700 0.049 0.000 0.816 244 A N 3.282 126.153 122.820 0.085 0.000 2.630 244 A HA 0.137 4.450 4.320 -0.013 0.000 0.290 244 A C 1.347 179.035 177.584 0.172 0.000 1.267 244 A CA -0.088 52.044 52.037 0.157 0.000 0.950 244 A CB -0.487 18.665 19.000 0.254 0.000 1.144 244 A HN 0.399 nan 8.150 nan 0.000 0.527 245 E N 0.691 120.956 120.200 0.109 0.000 2.153 245 E HA -0.132 4.210 4.350 -0.013 0.000 0.194 245 E C 0.854 177.477 176.600 0.038 0.000 0.988 245 E CA 0.855 57.294 56.400 0.065 0.000 0.811 245 E CB 0.016 29.743 29.700 0.044 0.000 0.746 245 E HN 0.581 nan 8.360 nan 0.000 0.466 246 N N 0.916 119.647 118.700 0.051 0.000 2.527 246 N HA 0.022 4.754 4.740 -0.013 0.000 0.236 246 N C 0.044 175.598 175.510 0.074 0.000 0.999 246 N CA 0.083 53.162 53.050 0.048 0.000 0.935 246 N CB 0.723 39.231 38.487 0.035 0.000 1.132 246 N HN 0.054 nan 8.380 nan 0.000 0.511 247 Q N 1.762 121.622 119.800 0.101 0.000 2.234 247 Q HA -0.158 4.174 4.340 -0.013 0.000 0.206 247 Q C 0.579 176.717 176.000 0.231 0.000 0.980 247 Q CA 1.383 57.298 55.803 0.186 0.000 0.869 247 Q CB 0.181 29.035 28.738 0.194 0.000 0.912 247 Q HN 0.702 nan 8.270 nan 0.000 0.436 248 E N 0.034 120.324 120.200 0.150 0.000 2.333 248 E HA -0.113 4.229 4.350 -0.013 0.000 0.198 248 E C 1.782 178.239 176.600 -0.238 0.000 1.007 248 E CA 0.633 57.004 56.400 -0.049 0.000 0.845 248 E CB 0.096 29.808 29.700 0.020 0.000 0.766 248 E HN 0.195 nan 8.360 nan 0.000 0.507 249 S N 0.722 116.364 115.700 -0.098 0.000 2.440 249 S HA -0.141 4.322 4.470 -0.013 0.000 0.238 249 S C 1.696 176.195 174.600 -0.168 0.000 1.010 249 S CA 0.788 58.930 58.200 -0.097 0.000 0.972 249 S CB -0.036 63.155 63.200 -0.016 0.000 0.774 249 S HN 0.187 nan 8.310 nan 0.000 0.501 250 L N 0.711 121.792 121.223 -0.237 0.000 2.418 250 L HA 0.182 4.514 4.340 -0.013 0.000 0.218 250 L C 2.313 178.833 176.870 -0.584 0.000 1.125 250 L CA 0.488 55.165 54.840 -0.271 0.000 0.835 250 L CB -0.262 41.763 42.059 -0.057 0.000 0.953 250 L HN 0.158 nan 8.230 nan 0.000 0.454 251 R N 0.259 120.138 120.500 -1.034 0.000 2.097 251 R HA -0.214 4.118 4.340 -0.013 0.000 0.236 251 R C 2.204 178.236 176.300 -0.448 0.000 1.135 251 R CA 1.868 57.298 56.100 -1.117 0.000 0.934 251 R CB -0.412 29.329 30.300 -0.931 0.000 0.846 251 R HN 0.288 nan 8.270 nan 0.000 0.431 252 L N 0.445 121.516 121.223 -0.253 0.000 2.079 252 L HA -0.222 4.110 4.340 -0.013 0.000 0.210 252 L C 2.411 179.308 176.870 0.044 0.000 1.081 252 L CA 1.295 56.113 54.840 -0.037 0.000 0.752 252 L CB -0.348 41.693 42.059 -0.030 0.000 0.896 252 L HN 0.332 nan 8.230 nan 0.000 0.433 253 I N -0.832 119.707 120.570 -0.052 0.000 2.202 253 I HA -0.267 3.895 4.170 -0.013 0.000 0.242 253 I C 2.733 178.859 176.117 0.015 0.000 1.091 253 I CA 0.893 62.192 61.300 -0.000 0.000 1.368 253 I CB -0.328 37.660 38.000 -0.020 0.000 1.058 253 I HN 0.167 nan 8.210 nan 0.000 0.410 254 R N 1.511 121.983 120.500 -0.047 0.000 2.120 254 R HA -0.148 4.184 4.340 -0.013 0.000 0.234 254 R C 1.947 178.247 176.300 -0.000 0.000 1.123 254 R CA 1.522 57.622 56.100 -0.000 0.000 0.975 254 R CB -0.357 29.963 30.300 0.032 0.000 0.866 254 R HN 0.416 nan 8.270 nan 0.000 0.446 255 E N -1.763 118.412 120.200 -0.041 0.000 2.274 255 E HA -0.125 4.217 4.350 -0.013 0.000 0.194 255 E C 0.995 177.457 176.600 -0.229 0.000 0.996 255 E CA 0.982 57.311 56.400 -0.118 0.000 0.840 255 E CB 0.055 29.657 29.700 -0.163 0.000 0.772 255 E HN 0.583 nan 8.360 nan 0.000 0.491 256 H N -1.400 117.656 119.070 -0.023 0.000 2.705 256 H HA 0.189 4.737 4.556 -0.013 0.000 0.269 256 H C -0.045 175.278 175.328 -0.008 0.000 0.998 256 H CA 0.460 56.499 56.048 -0.015 0.000 1.193 256 H CB 1.205 30.956 29.762 -0.018 0.000 1.485 256 H HN -0.119 nan 8.280 nan 0.000 0.521 257 T N -0.894 113.710 114.554 0.082 0.000 2.883 257 T HA 0.246 4.588 4.350 -0.013 0.000 0.301 257 T C 0.582 175.301 174.700 0.032 0.000 1.158 257 T CA -0.388 61.744 62.100 0.053 0.000 1.007 257 T CB 1.350 70.250 68.868 0.055 0.000 1.186 257 T HN 0.192 nan 8.240 nan 0.000 0.499 258 T N -0.130 114.438 114.554 0.024 0.000 3.134 258 T HA 0.270 4.613 4.350 -0.013 0.000 0.260 258 T C 0.594 175.310 174.700 0.026 0.000 1.027 258 T CA -0.243 61.868 62.100 0.019 0.000 0.913 258 T CB -0.216 68.659 68.868 0.011 0.000 1.046 258 T HN 0.505 nan 8.240 nan 0.000 0.553 259 T N 5.022 119.595 114.554 0.031 0.000 2.814 259 T HA 0.318 4.660 4.350 -0.013 0.000 0.297 259 T C -2.489 172.241 174.700 0.049 0.000 0.956 259 T CA -0.788 61.334 62.100 0.037 0.000 1.123 259 T CB 0.768 69.652 68.868 0.027 0.000 0.902 259 T HN 0.166 nan 8.240 nan 0.000 0.528 260 P HA 0.182 nan 4.420 nan 0.000 0.265 260 P C -0.772 176.604 177.300 0.127 0.000 1.193 260 P CA -0.037 63.115 63.100 0.088 0.000 0.765 260 P CB 0.406 32.169 31.700 0.105 0.000 0.823 261 L N 2.044 123.325 121.223 0.098 0.000 2.346 261 L HA 0.817 5.150 4.340 -0.013 0.000 0.274 261 L C 0.106 176.968 176.870 -0.013 0.000 1.007 261 L CA -0.897 53.968 54.840 0.042 0.000 0.818 261 L CB 1.976 44.052 42.059 0.030 0.000 1.284 261 L HN 0.312 nan 8.230 nan 0.000 0.424 262 A N 3.741 126.422 122.820 -0.231 0.000 2.414 262 A HA 0.910 5.222 4.320 -0.013 0.000 0.306 262 A C -1.105 176.229 177.584 -0.417 0.000 1.054 262 A CA -0.424 51.328 52.037 -0.474 0.000 0.724 262 A CB 2.024 20.173 19.000 -1.418 0.000 1.267 262 A HN 0.531 nan 8.150 nan 0.000 0.418 263 I N 0.043 120.412 120.570 -0.336 0.000 3.066 263 I HA 0.642 4.804 4.170 -0.013 0.000 0.307 263 I C 0.734 176.581 176.117 -0.449 0.000 1.366 263 I CA 0.760 61.857 61.300 -0.337 0.000 0.972 263 I CB 1.856 39.751 38.000 -0.175 0.000 1.307 263 I HN 1.615 nan 8.210 nan 0.000 0.470 264 G N 3.821 112.126 108.800 -0.826 0.000 2.148 264 G HA2 -0.202 3.750 3.960 -0.013 0.000 0.203 264 G HA3 -0.202 3.750 3.960 -0.013 0.000 0.203 264 G C 0.661 175.191 174.900 -0.617 0.000 0.993 264 G CA 0.492 44.835 45.100 -1.262 0.000 0.661 264 G HN 0.834 nan 8.290 nan 0.000 0.518 265 E N -0.836 119.083 120.200 -0.468 0.000 2.267 265 E HA 0.046 4.388 4.350 -0.013 0.000 0.197 265 E C 1.793 178.276 176.600 -0.196 0.000 0.998 265 E CA 1.371 57.562 56.400 -0.348 0.000 0.830 265 E CB 0.013 29.298 29.700 -0.692 0.000 0.751 265 E HN 0.702 nan 8.360 nan 0.000 0.491 266 V N 0.727 120.504 119.914 -0.228 0.000 3.483 266 V HA 0.168 4.281 4.120 -0.013 0.000 0.301 266 V C -0.437 175.755 176.094 0.164 0.000 1.389 266 V CA -0.386 61.905 62.300 -0.015 0.000 1.101 266 V CB -0.353 31.437 31.823 -0.054 0.000 0.971 266 V HN 0.086 nan 8.190 nan 0.000 0.434 267 F N 0.970 120.944 119.950 0.040 0.000 2.450 267 F HA 0.322 4.841 4.527 -0.013 0.000 0.339 267 F C 1.318 177.169 175.800 0.084 0.000 1.146 267 F CA -0.247 57.784 58.000 0.052 0.000 1.267 267 F CB 0.351 39.380 39.000 0.048 0.000 1.178 267 F HN 0.121 nan 8.300 nan 0.000 0.585 268 N N -0.770 118.092 118.700 0.270 0.000 2.210 268 N HA 0.057 4.789 4.740 -0.013 0.000 0.203 268 N C -0.400 175.224 175.510 0.189 0.000 1.175 268 N CA -0.036 53.132 53.050 0.197 0.000 0.894 268 N CB 0.724 39.293 38.487 0.137 0.000 1.041 268 N HN 0.400 nan 8.380 nan 0.000 0.506 269 S N -0.622 115.171 115.700 0.155 0.000 2.595 269 S HA 0.360 4.822 4.470 -0.013 0.000 0.281 269 S C 0.408 175.027 174.600 0.032 0.000 1.117 269 S CA -0.803 57.477 58.200 0.134 0.000 0.873 269 S CB 1.215 64.536 63.200 0.201 0.000 1.108 269 S HN 0.163 nan 8.310 nan 0.000 0.477 270 I N 1.964 122.501 120.570 -0.056 0.000 2.567 270 I HA -0.083 4.080 4.170 -0.013 0.000 0.257 270 I C 1.375 177.365 176.117 -0.212 0.000 1.184 270 I CA 1.486 62.698 61.300 -0.148 0.000 1.451 270 I CB -0.097 37.761 38.000 -0.238 0.000 1.089 270 I HN 0.845 nan 8.210 nan 0.000 0.441 271 H N -0.057 119.015 119.070 0.003 0.000 2.555 271 H HA -0.044 4.505 4.556 -0.012 0.000 0.269 271 H C 1.201 176.455 175.328 -0.125 0.000 0.988 271 H CA 0.747 56.778 56.048 -0.029 0.000 1.178 271 H CB 0.058 29.836 29.762 0.027 0.000 1.373 271 H HN 0.357 nan 8.280 nan 0.000 0.588 272 D N -0.512 119.792 120.400 -0.160 0.000 2.348 272 D HA -0.031 4.602 4.640 -0.013 0.000 0.211 272 D C 1.288 177.200 176.300 -0.647 0.000 0.998 272 D CA 0.678 54.365 54.000 -0.521 0.000 0.873 272 D CB 0.277 40.533 40.800 -0.906 0.000 0.925 272 D HN 0.564 nan 8.370 nan 0.000 0.524 273 C N -1.550 117.577 119.300 -0.289 0.000 3.911 273 C HA 0.418 4.870 4.460 -0.013 0.000 0.318 273 C C 2.094 177.045 174.990 -0.066 0.000 1.643 273 C CA -0.874 58.084 59.018 -0.100 0.000 1.845 273 C CB -0.171 27.633 27.740 0.106 0.000 2.981 273 C HN 0.040 nan 8.230 nan 0.000 0.656 274 R N 2.052 122.502 120.500 -0.084 0.000 2.096 274 R HA -0.168 4.164 4.340 -0.013 0.000 0.240 274 R C 2.012 178.212 176.300 -0.167 0.000 1.139 274 R CA 2.456 58.497 56.100 -0.099 0.000 0.952 274 R CB -0.195 30.079 30.300 -0.044 0.000 0.854 274 R HN 0.699 nan 8.270 nan 0.000 0.436 275 E N 0.317 120.430 120.200 -0.145 0.000 2.072 275 E HA -0.170 4.173 4.350 -0.013 0.000 0.191 275 E C 2.128 178.506 176.600 -0.369 0.000 0.985 275 E CA 1.376 57.629 56.400 -0.245 0.000 0.801 275 E CB -0.104 29.523 29.700 -0.123 0.000 0.750 275 E HN 0.342 nan 8.360 nan 0.000 0.452 276 L N 0.660 121.808 121.223 -0.126 0.000 2.043 276 L HA -0.237 4.095 4.340 -0.013 0.000 0.212 276 L C 2.430 179.192 176.870 -0.180 0.000 1.075 276 L CA 1.146 55.989 54.840 0.005 0.000 0.752 276 L CB -0.449 41.714 42.059 0.173 0.000 0.891 276 L HN 0.185 nan 8.230 nan 0.000 0.432 277 I N -0.826 119.616 120.570 -0.213 0.000 2.193 277 I HA -0.266 3.896 4.170 -0.013 0.000 0.240 277 I C 2.609 178.329 176.117 -0.662 0.000 1.084 277 I CA 1.228 62.360 61.300 -0.280 0.000 1.365 277 I CB -0.281 37.615 38.000 -0.174 0.000 1.064 277 I HN 0.289 nan 8.210 nan 0.000 0.410 278 Q N 0.473 119.767 119.800 -0.843 0.000 2.226 278 Q HA -0.133 4.200 4.340 -0.013 0.000 0.204 278 Q C 1.379 176.837 176.000 -0.905 0.000 0.975 278 Q CA 0.968 55.985 55.803 -1.309 0.000 0.866 278 Q CB -0.124 28.172 28.738 -0.736 0.000 0.915 278 Q HN 0.500 nan 8.270 nan 0.000 0.440 279 N N 0.566 118.766 118.700 -0.833 0.000 2.336 279 N HA -0.014 4.719 4.740 -0.013 0.000 0.189 279 N C -0.495 174.617 175.510 -0.664 0.000 1.113 279 N CA 0.250 52.750 53.050 -0.916 0.000 0.858 279 N CB 0.543 37.886 38.487 -1.906 0.000 0.970 279 N HN 0.225 nan 8.380 nan 0.000 0.471 280 Q N -1.029 118.521 119.800 -0.416 0.000 2.463 280 Q HA -0.176 4.157 4.340 -0.013 0.000 0.299 280 Q C -0.422 175.619 176.000 0.069 0.000 1.353 280 Q CA 0.168 55.914 55.803 -0.096 0.000 0.828 280 Q CB -1.447 27.313 28.738 0.036 0.000 1.157 280 Q HN 0.484 nan 8.270 nan 0.000 0.436 281 W N 0.147 121.428 121.300 -0.031 0.000 3.290 281 W HA 0.325 4.977 4.660 -0.013 0.000 0.287 281 W C 1.081 177.590 176.519 -0.017 0.000 1.288 281 W CA 0.372 57.707 57.345 -0.017 0.000 1.725 281 W CB 0.151 29.604 29.460 -0.011 0.000 1.103 281 W HN 0.364 nan 8.180 nan 0.000 0.670 282 I N -3.545 117.123 120.570 0.163 0.000 3.095 282 I HA 0.451 4.614 4.170 -0.013 0.000 0.310 282 I C 0.364 176.476 176.117 -0.008 0.000 1.196 282 I CA -0.739 60.605 61.300 0.072 0.000 0.985 282 I CB 2.280 40.316 38.000 0.059 0.000 1.250 282 I HN -0.373 nan 8.210 nan 0.000 0.446 283 D N 0.900 121.260 120.400 -0.068 0.000 2.454 283 D HA 0.166 4.798 4.640 -0.013 0.000 0.219 283 D C -0.885 175.075 176.300 -0.567 0.000 1.081 283 D CA 0.991 54.822 54.000 -0.282 0.000 0.867 283 D CB 0.830 41.460 40.800 -0.283 0.000 1.054 283 D HN 0.451 nan 8.370 nan 0.000 0.500 284 Y N 0.323 120.565 120.300 -0.096 0.000 2.433 284 Y HA 0.373 4.916 4.550 -0.013 0.000 0.337 284 Y C -0.644 175.158 175.900 -0.164 0.000 1.026 284 Y CA -1.137 56.891 58.100 -0.120 0.000 1.037 284 Y CB 2.079 40.455 38.460 -0.142 0.000 1.245 284 Y HN -0.265 nan 8.280 nan 0.000 0.443 285 I N 3.820 124.419 120.570 0.050 0.000 2.336 285 I HA 0.441 4.604 4.170 -0.013 0.000 0.292 285 I C 0.465 176.606 176.117 0.040 0.000 0.991 285 I CA -0.355 60.966 61.300 0.034 0.000 1.227 285 I CB 0.889 38.938 38.000 0.083 0.000 1.366 285 I HN 0.629 nan 8.210 nan 0.000 0.466 286 R N 5.517 126.000 120.500 -0.028 0.000 2.312 286 R HA 0.223 4.555 4.340 -0.013 0.000 0.205 286 R C 0.461 176.843 176.300 0.136 0.000 0.904 286 R CA -0.140 55.974 56.100 0.024 0.000 1.052 286 R CB -0.187 30.018 30.300 -0.158 0.000 1.014 286 R HN 0.584 nan 8.270 nan 0.000 0.503 287 M N 4.139 123.817 119.600 0.131 0.000 2.286 287 M HA 0.001 4.473 4.480 -0.013 0.000 0.365 287 M C -2.098 174.302 176.300 0.166 0.000 1.443 287 M CA -0.598 54.797 55.300 0.159 0.000 0.951 287 M CB 0.638 33.365 32.600 0.211 0.000 1.961 287 M HN -0.155 nan 8.290 nan 0.000 0.468 288 P HA 0.159 nan 4.420 nan 0.000 0.283 288 P C 0.307 177.390 177.300 -0.361 0.000 1.271 288 P CA -0.522 62.411 63.100 -0.279 0.000 0.841 288 P CB 1.074 32.642 31.700 -0.220 0.000 1.122 289 L N 0.621 121.472 121.223 -0.621 0.000 1.990 289 L HA -0.232 4.101 4.340 -0.013 0.000 0.213 289 L C 2.719 179.493 176.870 -0.160 0.000 1.072 289 L CA 3.012 57.611 54.840 -0.403 0.000 0.755 289 L CB -1.559 40.236 42.059 -0.440 0.000 0.889 289 L HN 0.532 nan 8.230 nan 0.000 0.432 290 T N -3.910 110.548 114.554 -0.160 0.000 2.788 290 T HA -0.238 4.105 4.350 -0.013 0.000 0.268 290 T C 1.558 176.364 174.700 0.176 0.000 1.044 290 T CA 1.483 63.580 62.100 -0.005 0.000 1.139 290 T CB -0.654 68.207 68.868 -0.012 0.000 0.867 290 T HN 0.509 nan 8.240 nan 0.000 0.454 291 H N 0.065 119.131 119.070 -0.007 0.000 2.548 291 H HA 0.354 4.902 4.556 -0.012 0.000 0.265 291 H C 1.931 177.295 175.328 0.059 0.000 0.969 291 H CA -0.047 56.020 56.048 0.030 0.000 1.155 291 H CB 0.215 30.009 29.762 0.054 0.000 1.394 291 H HN 0.533 nan 8.280 nan 0.000 0.570 292 G N -0.211 108.686 108.800 0.162 0.000 3.707 292 G HA2 0.324 4.276 3.960 -0.013 0.000 0.286 292 G HA3 0.324 4.276 3.960 -0.013 0.000 0.286 292 G C 1.018 176.032 174.900 0.190 0.000 1.112 292 G CA 0.106 45.301 45.100 0.158 0.000 0.861 292 G HN 0.444 nan 8.290 nan 0.000 0.534 293 G N -1.008 107.918 108.800 0.210 0.000 2.162 293 G HA2 0.216 4.169 3.960 -0.013 0.000 0.260 293 G HA3 0.216 4.169 3.960 -0.013 0.000 0.260 293 G C 1.101 176.244 174.900 0.405 0.000 0.976 293 G CA 0.647 45.953 45.100 0.342 0.000 0.655 293 G HN 2.179 nan 8.290 nan 0.000 0.533 294 G N -0.981 107.942 108.800 0.206 0.000 2.698 294 G HA2 0.004 3.956 3.960 -0.013 0.000 0.225 294 G HA3 0.004 3.956 3.960 -0.013 0.000 0.225 294 G C 0.747 175.705 174.900 0.097 0.000 1.345 294 G CA -0.108 45.091 45.100 0.166 0.000 0.871 294 G HN 0.847 nan 8.290 nan 0.000 0.540 295 I N 0.740 121.358 120.570 0.079 0.000 2.163 295 I HA -0.168 3.995 4.170 -0.013 0.000 0.243 295 I C 3.082 179.208 176.117 0.015 0.000 1.085 295 I CA 2.738 64.025 61.300 -0.021 0.000 1.347 295 I CB -1.921 35.834 38.000 -0.409 0.000 1.044 295 I HN 0.699 nan 8.210 nan 0.000 0.408 296 T N 1.391 116.007 114.554 0.103 0.000 2.684 296 T HA -0.163 4.179 4.350 -0.013 0.000 0.267 296 T C 2.028 176.608 174.700 -0.200 0.000 1.036 296 T CA 1.874 63.972 62.100 -0.004 0.000 1.148 296 T CB -0.303 68.530 68.868 -0.058 0.000 0.863 296 T HN 0.489 nan 8.240 nan 0.000 0.436 297 A N 0.673 123.373 122.820 -0.199 0.000 1.897 297 A HA 0.071 4.383 4.320 -0.013 0.000 0.215 297 A C 2.161 179.742 177.584 -0.005 0.000 1.181 297 A CA 1.303 53.235 52.037 -0.176 0.000 0.620 297 A CB -0.541 18.503 19.000 0.074 0.000 0.821 297 A HN 0.351 nan 8.150 nan 0.000 0.443 298 M N -0.634 119.005 119.600 0.066 0.000 2.476 298 M HA 0.064 4.536 4.480 -0.013 0.000 0.262 298 M C 1.902 178.406 176.300 0.340 0.000 1.079 298 M CA 0.915 56.285 55.300 0.117 0.000 1.104 298 M CB -0.593 31.963 32.600 -0.073 0.000 1.409 298 M HN 0.493 nan 8.290 nan 0.000 0.467 299 R N -0.572 120.162 120.500 0.390 0.000 2.092 299 R HA -0.100 4.232 4.340 -0.013 0.000 0.231 299 R C 2.086 178.550 176.300 0.273 0.000 1.119 299 R CA 1.494 57.878 56.100 0.474 0.000 0.970 299 R CB 0.023 30.447 30.300 0.207 0.000 0.864 299 R HN 0.309 nan 8.270 nan 0.000 0.440 300 R N -0.047 120.526 120.500 0.122 0.000 2.073 300 R HA -0.077 4.255 4.340 -0.013 0.000 0.229 300 R C 2.371 178.714 176.300 0.070 0.000 1.120 300 R CA 1.484 57.615 56.100 0.052 0.000 0.967 300 R CB -0.372 29.897 30.300 -0.051 0.000 0.862 300 R HN 0.249 nan 8.270 nan 0.000 0.436 301 V N -1.273 118.695 119.914 0.090 0.000 2.343 301 V HA -0.102 4.010 4.120 -0.013 0.000 0.247 301 V C 2.273 178.442 176.094 0.124 0.000 1.051 301 V CA 1.791 64.145 62.300 0.090 0.000 1.036 301 V CB -0.924 30.962 31.823 0.106 0.000 0.654 301 V HN 0.241 nan 8.190 nan 0.000 0.451 302 A N 0.508 123.451 122.820 0.205 0.000 1.933 302 A HA -0.199 4.114 4.320 -0.013 0.000 0.218 302 A C 1.917 179.560 177.584 0.098 0.000 1.175 302 A CA 1.983 54.132 52.037 0.187 0.000 0.628 302 A CB -0.865 18.343 19.000 0.347 0.000 0.814 302 A HN 0.582 nan 8.150 nan 0.000 0.444 303 D N -0.394 120.073 120.400 0.112 0.000 2.097 303 D HA -0.138 4.495 4.640 -0.013 0.000 0.195 303 D C 1.856 178.181 176.300 0.041 0.000 0.989 303 D CA 1.343 55.380 54.000 0.062 0.000 0.827 303 D CB -0.482 40.362 40.800 0.074 0.000 0.966 303 D HN 0.330 nan 8.370 nan 0.000 0.456 304 L N 0.952 122.210 121.223 0.059 0.000 2.012 304 L HA -0.111 4.221 4.340 -0.013 0.000 0.210 304 L C 2.114 179.055 176.870 0.119 0.000 1.073 304 L CA 1.953 56.842 54.840 0.081 0.000 0.748 304 L CB -0.889 41.203 42.059 0.055 0.000 0.891 304 L HN -0.004 nan 8.230 nan 0.000 0.431 305 A N -0.763 122.104 122.820 0.078 0.000 1.908 305 A HA -0.258 4.054 4.320 -0.013 0.000 0.218 305 A C 2.468 180.068 177.584 0.027 0.000 1.181 305 A CA 2.304 54.381 52.037 0.066 0.000 0.627 305 A CB -1.255 17.765 19.000 0.035 0.000 0.818 305 A HN 0.696 nan 8.150 nan 0.000 0.445 306 S N -0.108 115.577 115.700 -0.025 0.000 2.419 306 S HA -0.061 4.401 4.470 -0.013 0.000 0.233 306 S C 1.732 176.212 174.600 -0.199 0.000 1.016 306 S CA 1.345 59.482 58.200 -0.104 0.000 0.974 306 S CB -0.673 62.466 63.200 -0.103 0.000 0.786 306 S HN 0.460 nan 8.310 nan 0.000 0.492 307 L N -0.974 120.143 121.223 -0.177 0.000 2.362 307 L HA 0.053 4.385 4.340 -0.013 0.000 0.219 307 L C 1.001 177.423 176.870 -0.746 0.000 1.134 307 L CA 1.032 55.620 54.840 -0.418 0.000 0.807 307 L CB -0.260 41.562 42.059 -0.396 0.000 0.927 307 L HN 0.390 nan 8.230 nan 0.000 0.447 308 Y N -2.265 117.897 120.300 -0.230 0.000 2.706 308 Y HA 0.224 4.766 4.550 -0.013 0.000 0.255 308 Y C 0.516 176.351 175.900 -0.109 0.000 1.163 308 Y CA -0.746 57.246 58.100 -0.180 0.000 1.174 308 Y CB -0.089 38.315 38.460 -0.094 0.000 1.200 308 Y HN 0.130 nan 8.280 nan 0.000 0.544 309 H N -2.438 116.614 119.070 -0.029 0.000 3.395 309 H HA -0.151 4.397 4.556 -0.013 0.000 0.222 309 H C 0.022 175.278 175.328 -0.121 0.000 1.099 309 H CA 0.698 56.700 56.048 -0.077 0.000 1.182 309 H CB -1.663 28.053 29.762 -0.077 0.000 1.188 309 H HN 0.079 nan 8.280 nan 0.000 0.317 310 V N 1.949 121.852 119.914 -0.019 0.000 2.583 310 V HA 0.249 4.362 4.120 -0.013 0.000 0.287 310 V C 1.094 177.105 176.094 -0.140 0.000 1.051 310 V CA 0.094 62.330 62.300 -0.106 0.000 1.010 310 V CB 1.806 33.605 31.823 -0.039 0.000 0.988 310 V HN 0.164 nan 8.190 nan 0.000 0.478 311 R N 1.634 121.982 120.500 -0.253 0.000 2.828 311 R HA 0.572 4.904 4.340 -0.013 0.000 0.264 311 R C -0.122 176.175 176.300 -0.004 0.000 1.022 311 R CA -0.674 55.338 56.100 -0.146 0.000 1.021 311 R CB 1.729 31.915 30.300 -0.190 0.000 1.163 311 R HN 0.818 nan 8.270 nan 0.000 0.494 312 T N -1.756 112.780 114.554 -0.030 0.000 2.907 312 T HA 0.417 4.760 4.350 -0.013 0.000 0.298 312 T C 0.642 175.331 174.700 -0.018 0.000 1.017 312 T CA -0.501 61.534 62.100 -0.109 0.000 1.118 312 T CB 1.292 69.957 68.868 -0.337 0.000 0.948 312 T HN 0.726 nan 8.240 nan 0.000 0.531 313 G N 2.395 111.230 108.800 0.057 0.000 4.632 313 G HA2 0.381 4.333 3.960 -0.013 0.000 0.244 313 G HA3 0.381 4.333 3.960 -0.013 0.000 0.244 313 G C -0.174 174.936 174.900 0.350 0.000 1.070 313 G CA -0.852 44.425 45.100 0.295 0.000 0.791 313 G HN 0.792 nan 8.290 nan 0.000 0.544 314 F N 1.621 121.710 119.950 0.231 0.000 2.579 314 F HA -0.065 4.453 4.527 -0.014 0.000 0.397 314 F C 1.448 177.376 175.800 0.212 0.000 1.027 314 F CA -0.410 57.688 58.000 0.163 0.000 1.217 314 F CB 0.583 39.645 39.000 0.103 0.000 0.986 314 F HN 0.356 nan 8.300 nan 0.000 0.551 315 H N 3.383 122.606 119.070 0.256 0.000 2.929 315 H HA 0.271 4.820 4.556 -0.011 0.000 0.317 315 H C 0.253 175.621 175.328 0.066 0.000 1.031 315 H CA -0.641 55.495 56.048 0.146 0.000 1.466 315 H CB 0.937 30.730 29.762 0.052 0.000 1.482 315 H HN 0.632 nan 8.280 nan 0.000 0.561 316 G N 7.221 115.918 108.800 -0.172 0.000 4.876 316 G HA2 0.197 4.150 3.960 -0.013 0.000 0.304 316 G HA3 0.197 4.150 3.960 -0.013 0.000 0.304 316 G C -2.854 171.849 174.900 -0.327 0.000 1.396 316 G CA -0.965 43.990 45.100 -0.240 0.000 0.978 316 G HN 0.512 nan 8.290 nan 0.000 0.565 317 P HA 0.142 nan 4.420 nan 0.000 0.289 317 P C 1.227 178.406 177.300 -0.200 0.000 1.299 317 P CA 0.035 62.942 63.100 -0.323 0.000 0.766 317 P CB 1.115 32.638 31.700 -0.295 0.000 1.226 318 T N -3.609 110.871 114.554 -0.122 0.000 2.951 318 T HA -0.111 4.232 4.350 -0.013 0.000 0.268 318 T C 1.127 175.986 174.700 0.266 0.000 1.073 318 T CA 1.047 63.164 62.100 0.028 0.000 1.134 318 T CB -1.116 67.774 68.868 0.038 0.000 0.884 318 T HN 0.475 nan 8.240 nan 0.000 0.479 319 D N 0.635 121.101 120.400 0.110 0.000 2.371 319 D HA 0.000 4.632 4.640 -0.013 0.000 0.234 319 D C 0.004 176.446 176.300 0.238 0.000 1.049 319 D CA -0.024 54.051 54.000 0.124 0.000 0.907 319 D CB -0.129 40.702 40.800 0.051 0.000 0.891 319 D HN 0.318 nan 8.370 nan 0.000 0.531 320 L N 1.811 123.156 121.223 0.203 0.000 2.294 320 L HA 0.169 4.502 4.340 -0.013 0.000 0.283 320 L C 0.424 177.341 176.870 0.079 0.000 1.015 320 L CA -0.820 54.056 54.840 0.059 0.000 0.831 320 L CB 1.513 43.488 42.059 -0.141 0.000 1.217 320 L HN -0.005 nan 8.230 nan 0.000 0.420 321 S N 4.437 120.033 115.700 -0.173 0.000 2.580 321 S HA 0.228 4.690 4.470 -0.013 0.000 0.266 321 S C -1.711 172.447 174.600 -0.736 0.000 1.354 321 S CA -0.594 57.066 58.200 -0.900 0.000 1.008 321 S CB 0.451 62.871 63.200 -1.300 0.000 0.898 321 S HN 0.534 nan 8.310 nan 0.000 0.555 322 P HA -0.052 nan 4.420 nan 0.000 0.221 322 P C 1.392 178.455 177.300 -0.394 0.000 1.145 322 P CA 0.551 63.338 63.100 -0.522 0.000 0.795 322 P CB -0.137 31.278 31.700 -0.475 0.000 0.775 323 V N -0.607 118.977 119.914 -0.550 0.000 2.261 323 V HA -0.290 3.822 4.120 -0.013 0.000 0.246 323 V C 2.603 178.453 176.094 -0.408 0.000 1.047 323 V CA 2.127 64.179 62.300 -0.413 0.000 1.015 323 V CB -1.585 30.033 31.823 -0.341 0.000 0.642 323 V HN 0.271 nan 8.190 nan 0.000 0.446 324 C N -0.158 118.927 119.300 -0.358 0.000 2.429 324 C HA -0.135 4.317 4.460 -0.013 0.000 0.277 324 C C 2.647 177.439 174.990 -0.330 0.000 1.262 324 C CA 1.302 60.137 59.018 -0.304 0.000 1.733 324 C CB -1.048 26.532 27.740 -0.267 0.000 2.010 324 C HN 0.581 nan 8.230 nan 0.000 0.483 325 L N 1.821 122.828 121.223 -0.361 0.000 2.046 325 L HA 0.112 4.444 4.340 -0.013 0.000 0.208 325 L C 2.492 178.969 176.870 -0.655 0.000 1.077 325 L CA 2.583 57.129 54.840 -0.490 0.000 0.747 325 L CB -1.383 40.358 42.059 -0.530 0.000 0.896 325 L HN 0.425 nan 8.230 nan 0.000 0.432 326 G N -1.227 107.249 108.800 -0.541 0.000 2.421 326 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.216 326 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.216 326 G C 1.596 176.430 174.900 -0.109 0.000 1.171 326 G CA 0.804 45.709 45.100 -0.325 0.000 0.775 326 G HN 0.629 nan 8.290 nan 0.000 0.543 327 A N 1.091 123.843 122.820 -0.113 0.000 1.933 327 A HA 0.304 4.616 4.320 -0.013 0.000 0.218 327 A C 2.793 180.430 177.584 0.088 0.000 1.175 327 A CA 2.140 54.211 52.037 0.057 0.000 0.628 327 A CB -0.701 18.264 19.000 -0.058 0.000 0.814 327 A HN 0.760 nan 8.150 nan 0.000 0.444 328 A N 0.045 122.819 122.820 -0.076 0.000 1.902 328 A HA -0.072 4.240 4.320 -0.013 0.000 0.217 328 A C 2.089 179.774 177.584 0.169 0.000 1.181 328 A CA 1.496 53.551 52.037 0.029 0.000 0.623 328 A CB -0.582 18.348 19.000 -0.117 0.000 0.818 328 A HN 0.505 nan 8.150 nan 0.000 0.443 329 I N -1.302 119.209 120.570 -0.098 0.000 2.315 329 I HA -0.221 3.941 4.170 -0.013 0.000 0.248 329 I C 2.460 178.551 176.117 -0.043 0.000 1.117 329 I CA 1.091 62.292 61.300 -0.166 0.000 1.404 329 I CB -0.557 37.157 38.000 -0.477 0.000 1.071 329 I HN 0.391 nan 8.210 nan 0.000 0.419 330 H N -0.027 119.114 119.070 0.118 0.000 2.326 330 H HA -0.179 4.367 4.556 -0.017 0.000 0.301 330 H C 2.149 177.651 175.328 0.290 0.000 1.081 330 H CA 1.764 57.942 56.048 0.216 0.000 1.334 330 H CB -0.512 29.394 29.762 0.240 0.000 1.385 330 H HN 0.289 nan 8.280 nan 0.000 0.504 331 F N 2.132 122.280 119.950 0.330 0.000 2.095 331 F HA -0.219 4.299 4.527 -0.015 0.000 0.298 331 F C 2.028 178.035 175.800 0.344 0.000 1.104 331 F CA 1.530 59.781 58.000 0.419 0.000 1.232 331 F CB 0.019 39.296 39.000 0.462 0.000 0.987 331 F HN 0.028 nan 8.300 nan 0.000 0.475 332 D N -0.646 120.050 120.400 0.492 0.000 2.182 332 D HA -0.151 4.481 4.640 -0.013 0.000 0.201 332 D C 2.230 178.409 176.300 -0.200 0.000 0.986 332 D CA 1.782 55.864 54.000 0.138 0.000 0.847 332 D CB -0.620 40.175 40.800 -0.009 0.000 0.942 332 D HN 0.303 nan 8.370 nan 0.000 0.467 333 T N -0.369 114.132 114.554 -0.089 0.000 2.904 333 T HA -0.113 4.229 4.350 -0.013 0.000 0.267 333 T C 1.532 176.192 174.700 -0.067 0.000 1.059 333 T CA 0.893 62.890 62.100 -0.171 0.000 1.137 333 T CB -0.041 68.692 68.868 -0.224 0.000 0.879 333 T HN 0.375 nan 8.240 nan 0.000 0.467 334 W N 1.694 122.931 121.300 -0.104 0.000 2.601 334 W HA 0.356 5.007 4.660 -0.015 0.000 0.292 334 W C 0.483 176.919 176.519 -0.138 0.000 1.153 334 W CA -0.431 56.856 57.345 -0.097 0.000 1.448 334 W CB -0.567 28.833 29.460 -0.101 0.000 1.113 334 W HN -0.154 nan 8.180 nan 0.000 0.548 335 V N 5.762 125.026 119.914 -1.083 0.000 2.644 335 V HA -0.126 3.986 4.120 -0.013 0.000 0.303 335 V C -0.637 175.003 176.094 -0.758 0.000 1.058 335 V CA -0.024 61.392 62.300 -1.473 0.000 1.228 335 V CB 0.949 32.327 31.823 -0.743 0.000 0.861 335 V HN 0.133 nan 8.190 nan 0.000 0.484 336 P HA -0.117 nan 4.420 nan 0.000 0.216 336 P C 0.486 177.681 177.300 -0.176 0.000 1.153 336 P CA 1.117 64.006 63.100 -0.350 0.000 0.848 336 P CB -0.094 31.428 31.700 -0.297 0.000 0.787 337 N N 0.153 118.752 118.700 -0.169 0.000 3.250 337 N HA 0.014 4.746 4.740 -0.013 0.000 0.307 337 N C -0.531 174.974 175.510 -0.008 0.000 1.355 337 N CA -0.681 52.324 53.050 -0.075 0.000 1.192 337 N CB -1.035 37.398 38.487 -0.090 0.000 1.478 337 N HN 0.042 nan 8.380 nan 0.000 0.543 338 F N 0.834 120.727 119.950 -0.094 0.000 2.443 338 F HA 0.526 5.047 4.527 -0.010 0.000 0.353 338 F C 1.114 176.962 175.800 0.079 0.000 1.101 338 F CA -0.178 57.803 58.000 -0.031 0.000 1.226 338 F CB 1.122 40.101 39.000 -0.036 0.000 1.140 338 F HN 0.187 nan 8.300 nan 0.000 0.557 339 G N 5.433 113.750 108.800 -0.806 0.000 2.805 339 G HA2 0.288 4.240 3.960 -0.013 0.000 0.214 339 G HA3 0.288 4.240 3.960 -0.013 0.000 0.214 339 G C -0.459 173.978 174.900 -0.772 0.000 1.220 339 G CA 0.324 45.208 45.100 -0.360 0.000 0.854 339 G HN 0.683 nan 8.290 nan 0.000 0.623 340 I N -1.157 118.914 120.570 -0.832 0.000 2.961 340 I HA 0.410 4.572 4.170 -0.013 0.000 0.303 340 I C -2.178 173.956 176.117 0.028 0.000 1.505 340 I CA -0.900 60.158 61.300 -0.404 0.000 0.964 340 I CB 2.425 40.283 38.000 -0.237 0.000 1.348 340 I HN 0.196 nan 8.210 nan 0.000 0.508 341 Q N 4.236 124.216 119.800 0.300 0.000 2.330 341 Q HA 0.361 4.693 4.340 -0.013 0.000 0.269 341 Q C -1.136 174.903 176.000 0.065 0.000 1.022 341 Q CA -0.399 55.604 55.803 0.333 0.000 0.796 341 Q CB 1.653 30.672 28.738 0.468 0.000 1.271 341 Q HN 0.514 nan 8.270 nan 0.000 0.450 342 E N 2.624 122.795 120.200 -0.047 0.000 2.360 342 E HA 0.110 4.452 4.350 -0.013 0.000 0.269 342 E C -1.189 175.301 176.600 -0.183 0.000 1.022 342 E CA -0.255 55.802 56.400 -0.571 0.000 0.887 342 E CB 0.496 30.078 29.700 -0.198 0.000 0.990 342 E HN 0.647 nan 8.360 nan 0.000 0.426 343 H N 5.172 124.005 119.070 -0.395 0.000 2.906 343 H HA 0.306 4.855 4.556 -0.012 0.000 0.324 343 H C -1.274 173.887 175.328 -0.280 0.000 0.973 343 H CA -0.701 55.236 56.048 -0.186 0.000 1.321 343 H CB 0.507 30.216 29.762 -0.087 0.000 1.535 343 H HN 0.498 nan 8.280 nan 0.000 0.518 344 M N 7.109 126.481 119.600 -0.381 0.000 2.016 344 M HA 0.287 4.759 4.480 -0.013 0.000 0.315 344 M C -2.479 173.501 176.300 -0.534 0.000 0.930 344 M CA -1.732 53.238 55.300 -0.550 0.000 0.899 344 M CB 1.571 33.865 32.600 -0.509 0.000 1.401 344 M HN 0.428 nan 8.290 nan 0.000 0.386 345 P HA -0.095 nan 4.420 nan 0.000 0.263 345 P C -0.564 176.611 177.300 -0.208 0.000 1.168 345 P CA 0.691 63.582 63.100 -0.349 0.000 0.759 345 P CB 0.328 31.841 31.700 -0.312 0.000 0.782 346 H N 0.152 119.257 119.070 0.057 0.000 2.544 346 H HA 0.184 4.731 4.556 -0.014 0.000 0.365 346 H C 0.807 176.180 175.328 0.075 0.000 1.268 346 H CA 0.069 56.163 56.048 0.078 0.000 1.400 346 H CB 0.469 30.287 29.762 0.092 0.000 1.538 346 H HN 0.369 nan 8.280 nan 0.000 0.597 347 T N -1.345 113.349 114.554 0.233 0.000 2.899 347 T HA -0.001 4.341 4.350 -0.013 0.000 0.295 347 T C 0.862 175.643 174.700 0.135 0.000 1.033 347 T CA -0.796 61.386 62.100 0.137 0.000 1.084 347 T CB 0.632 69.559 68.868 0.099 0.000 0.979 347 T HN 0.325 nan 8.240 nan 0.000 0.532 348 D N 1.161 121.621 120.400 0.099 0.000 2.182 348 D HA -0.082 4.551 4.640 -0.013 0.000 0.201 348 D C 1.899 178.243 176.300 0.073 0.000 0.986 348 D CA 1.334 55.390 54.000 0.093 0.000 0.847 348 D CB -0.116 40.728 40.800 0.075 0.000 0.942 348 D HN 0.762 nan 8.370 nan 0.000 0.467 349 E N -0.342 119.880 120.200 0.037 0.000 2.106 349 E HA -0.082 4.260 4.350 -0.013 0.000 0.192 349 E C 2.124 178.692 176.600 -0.052 0.000 0.984 349 E CA 1.080 57.455 56.400 -0.042 0.000 0.806 349 E CB -0.484 29.098 29.700 -0.197 0.000 0.750 349 E HN 0.150 nan 8.360 nan 0.000 0.458 350 T N 1.217 115.792 114.554 0.034 0.000 2.708 350 T HA -0.138 4.205 4.350 -0.013 0.000 0.266 350 T C 1.179 175.968 174.700 0.147 0.000 1.037 350 T CA 1.517 63.685 62.100 0.112 0.000 1.146 350 T CB -0.376 68.581 68.868 0.149 0.000 0.865 350 T HN 0.115 nan 8.240 nan 0.000 0.435 351 D N 1.114 121.608 120.400 0.158 0.000 2.178 351 D HA -0.005 4.627 4.640 -0.013 0.000 0.201 351 D C 2.260 178.645 176.300 0.141 0.000 0.980 351 D CA 1.040 55.179 54.000 0.231 0.000 0.842 351 D CB -0.301 40.659 40.800 0.266 0.000 0.948 351 D HN 0.409 nan 8.370 nan 0.000 0.472 352 A N 0.539 123.403 122.820 0.073 0.000 1.873 352 A HA -0.110 4.203 4.320 -0.013 0.000 0.215 352 A C 2.497 180.075 177.584 -0.011 0.000 1.186 352 A CA 1.022 53.078 52.037 0.031 0.000 0.616 352 A CB -0.687 18.341 19.000 0.047 0.000 0.823 352 A HN 0.140 nan 8.150 nan 0.000 0.442 353 V N -1.599 118.273 119.914 -0.070 0.000 2.594 353 V HA -0.136 3.976 4.120 -0.013 0.000 0.253 353 V C 0.568 176.379 176.094 -0.471 0.000 1.069 353 V CA 1.132 63.265 62.300 -0.278 0.000 1.082 353 V CB -0.822 30.743 31.823 -0.430 0.000 0.680 353 V HN 0.480 nan 8.190 nan 0.000 0.469 354 F N 1.399 121.342 119.950 -0.010 0.000 2.389 354 F HA 0.410 4.925 4.527 -0.020 0.000 0.327 354 F C -2.132 173.736 175.800 0.113 0.000 1.204 354 F CA -3.103 54.905 58.000 0.014 0.000 1.209 354 F CB 0.298 39.245 39.000 -0.088 0.000 1.460 354 F HN 0.040 nan 8.300 nan 0.000 0.537 355 P HA 0.016 nan 4.420 nan 0.000 0.267 355 P C -0.632 176.709 177.300 0.067 0.000 1.200 355 P CA 0.688 63.791 63.100 0.004 0.000 0.772 355 P CB 0.795 32.486 31.700 -0.016 0.000 0.855 356 H N 0.447 119.470 119.070 -0.078 0.000 3.042 356 H HA 0.245 4.811 4.556 0.018 0.000 0.346 356 H C -0.577 174.639 175.328 -0.187 0.000 1.294 356 H CA -0.757 55.209 56.048 -0.137 0.000 1.141 356 H CB 0.854 30.390 29.762 -0.378 0.000 1.872 356 H HN 0.280 nan 8.280 nan 0.000 0.541 357 D N 0.338 120.757 120.400 0.031 0.000 2.363 357 D HA 0.010 4.643 4.640 -0.013 0.000 0.214 357 D C 0.241 176.599 176.300 0.098 0.000 1.093 357 D CA -0.312 53.706 54.000 0.031 0.000 0.837 357 D CB -0.443 40.414 40.800 0.095 0.000 0.948 357 D HN 0.442 nan 8.370 nan 0.000 0.507 358 Y N 1.333 121.751 120.300 0.197 0.000 2.304 358 Y HA 0.565 5.123 4.550 0.014 0.000 0.327 358 Y C 0.487 176.509 175.900 0.203 0.000 1.209 358 Y CA -1.457 56.698 58.100 0.091 0.000 1.299 358 Y CB 0.719 39.113 38.460 -0.110 0.000 1.249 358 Y HN -0.091 nan 8.280 nan 0.000 0.519 359 R N 2.999 123.734 120.500 0.392 0.000 2.795 359 R HA 0.630 4.962 4.340 -0.013 0.000 0.275 359 R C -2.165 174.442 176.300 0.512 0.000 0.981 359 R CA -0.823 55.509 56.100 0.387 0.000 0.917 359 R CB 1.689 32.109 30.300 0.200 0.000 1.202 359 R HN 0.726 nan 8.270 nan 0.000 0.469 360 F N 1.423 121.558 119.950 0.309 0.000 2.404 360 F HA 0.409 4.924 4.527 -0.020 0.000 0.354 360 F C -0.823 174.976 175.800 -0.001 0.000 1.122 360 F CA -0.285 57.764 58.000 0.081 0.000 1.080 360 F CB 1.505 40.486 39.000 -0.031 0.000 1.131 360 F HN 0.597 nan 8.300 nan 0.000 0.471 361 E N 4.283 124.112 120.200 -0.618 0.000 2.278 361 E HA 0.155 4.497 4.350 -0.013 0.000 0.272 361 E C -1.201 175.072 176.600 -0.544 0.000 0.890 361 E CA -0.764 55.385 56.400 -0.419 0.000 0.770 361 E CB 1.578 31.170 29.700 -0.180 0.000 1.212 361 E HN 0.653 nan 8.360 nan 0.000 0.415 362 D N 2.520 122.674 120.400 -0.409 0.000 2.697 362 D HA -0.224 4.408 4.640 -0.013 0.000 0.235 362 D C 0.781 176.879 176.300 -0.337 0.000 1.167 362 D CA 1.992 55.826 54.000 -0.276 0.000 0.656 362 D CB -1.064 39.645 40.800 -0.151 0.000 1.025 362 D HN 0.924 nan 8.370 nan 0.000 0.419 363 G N -0.283 108.034 108.800 -0.805 0.000 2.184 363 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.264 363 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.264 363 G C 0.331 174.685 174.900 -0.908 0.000 0.975 363 G CA 0.684 45.276 45.100 -0.846 0.000 0.642 363 G HN 0.743 nan 8.290 nan 0.000 0.536 364 H N -1.447 117.069 119.070 -0.925 0.000 2.797 364 H HA 0.612 5.159 4.556 -0.015 0.000 0.372 364 H C -0.619 174.338 175.328 -0.618 0.000 1.168 364 H CA -0.793 54.916 56.048 -0.564 0.000 1.163 364 H CB 1.556 31.138 29.762 -0.300 0.000 1.778 364 H HN 0.081 nan 8.280 nan 0.000 0.551 365 F N 1.057 120.949 119.950 -0.097 0.000 2.403 365 F HA 0.262 4.778 4.527 -0.018 0.000 0.326 365 F C -0.264 175.489 175.800 -0.079 0.000 1.081 365 F CA -0.899 57.063 58.000 -0.063 0.000 1.041 365 F CB 1.212 40.176 39.000 -0.059 0.000 1.234 365 F HN 0.060 nan 8.300 nan 0.000 0.503 366 L N 2.449 123.800 121.223 0.214 0.000 2.381 366 L HA 0.468 4.800 4.340 -0.013 0.000 0.274 366 L C -0.033 176.857 176.870 0.033 0.000 0.988 366 L CA -0.850 54.024 54.840 0.057 0.000 0.824 366 L CB 1.010 43.096 42.059 0.045 0.000 1.263 366 L HN 0.649 nan 8.230 nan 0.000 0.410 367 A N 2.270 125.036 122.820 -0.090 0.000 2.445 367 A HA 0.570 4.882 4.320 -0.013 0.000 0.242 367 A C 0.820 178.417 177.584 0.021 0.000 1.075 367 A CA 0.337 52.273 52.037 -0.168 0.000 0.777 367 A CB 0.243 19.071 19.000 -0.287 0.000 1.013 367 A HN 0.844 nan 8.150 nan 0.000 0.493 368 G N -0.180 108.664 108.800 0.074 0.000 2.636 368 G HA2 0.418 4.371 3.960 -0.013 0.000 0.246 368 G HA3 0.418 4.371 3.960 -0.013 0.000 0.246 368 G C 0.244 175.357 174.900 0.355 0.000 1.216 368 G CA -0.264 44.972 45.100 0.226 0.000 0.854 368 G HN 0.689 nan 8.290 nan 0.000 0.572 369 E N -0.305 120.049 120.200 0.257 0.000 2.538 369 E HA 0.112 4.454 4.350 -0.013 0.000 0.207 369 E C 0.554 177.241 176.600 0.146 0.000 1.002 369 E CA -0.016 56.524 56.400 0.233 0.000 0.952 369 E CB 0.644 30.447 29.700 0.171 0.000 1.031 369 E HN 0.257 nan 8.360 nan 0.000 0.476 370 S N 2.621 118.411 115.700 0.151 0.000 2.565 370 S HA 0.303 4.765 4.470 -0.013 0.000 0.274 370 S C -2.399 172.231 174.600 0.051 0.000 1.309 370 S CA -1.084 57.169 58.200 0.089 0.000 1.043 370 S CB 0.977 64.233 63.200 0.094 0.000 0.939 370 S HN -0.055 nan 8.310 nan 0.000 0.504 371 P HA 0.281 nan 4.420 nan 0.000 0.265 371 P C 0.668 177.924 177.300 -0.072 0.000 1.187 371 P CA 1.222 64.290 63.100 -0.053 0.000 0.766 371 P CB 0.123 31.788 31.700 -0.058 0.000 0.820 372 G N 2.846 111.577 108.800 -0.116 0.000 2.627 372 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.214 372 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.214 372 G C 0.270 175.091 174.900 -0.131 0.000 1.331 372 G CA 0.176 45.175 45.100 -0.168 0.000 0.891 372 G HN 0.711 nan 8.290 nan 0.000 0.539 373 H N -0.297 118.786 119.070 0.022 0.000 2.547 373 H HA 0.453 4.998 4.556 -0.018 0.000 0.266 373 H C 2.004 177.545 175.328 0.355 0.000 0.988 373 H CA 0.924 57.036 56.048 0.107 0.000 1.147 373 H CB -0.167 29.704 29.762 0.181 0.000 1.365 373 H HN 2.379 nan 8.280 nan 0.000 0.589 374 G N -0.235 108.807 108.800 0.402 0.000 2.148 374 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.254 374 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.254 374 G C -0.227 174.912 174.900 0.397 0.000 0.981 374 G CA 0.344 45.668 45.100 0.375 0.000 0.670 374 G HN 0.460 nan 8.290 nan 0.000 0.528 375 V N -0.007 120.241 119.914 0.557 0.000 2.769 375 V HA 0.843 4.955 4.120 -0.013 0.000 0.312 375 V C -0.261 176.081 176.094 0.413 0.000 1.061 375 V CA -0.805 61.761 62.300 0.443 0.000 0.931 375 V CB 2.097 34.120 31.823 0.333 0.000 1.010 375 V HN 0.268 nan 8.190 nan 0.000 0.433 376 D N 1.190 121.786 120.400 0.326 0.000 2.610 376 D HA 0.564 5.197 4.640 -0.013 0.000 0.271 376 D C -1.483 174.968 176.300 0.250 0.000 1.174 376 D CA -0.431 53.739 54.000 0.283 0.000 0.949 376 D CB 2.922 43.848 40.800 0.210 0.000 1.430 376 D HN 0.529 nan 8.370 nan 0.000 0.467 377 I N 1.143 121.796 120.570 0.138 0.000 2.466 377 I HA 0.200 4.362 4.170 -0.013 0.000 0.289 377 I C -1.097 174.972 176.117 -0.080 0.000 1.026 377 I CA -0.605 60.672 61.300 -0.039 0.000 1.078 377 I CB 1.621 39.604 38.000 -0.029 0.000 1.249 377 I HN 0.124 nan 8.210 nan 0.000 0.429 378 D N 7.224 127.541 120.400 -0.139 0.000 2.402 378 D HA 0.070 4.702 4.640 -0.013 0.000 0.235 378 D C 0.892 177.147 176.300 -0.075 0.000 1.226 378 D CA 0.196 54.150 54.000 -0.077 0.000 0.918 378 D CB 0.936 41.699 40.800 -0.062 0.000 1.043 378 D HN 0.611 nan 8.370 nan 0.000 0.506 379 E N 2.356 122.533 120.200 -0.038 0.000 2.118 379 E HA -0.217 4.126 4.350 -0.013 0.000 0.195 379 E C 1.406 178.006 176.600 -0.000 0.000 0.992 379 E CA 0.821 57.218 56.400 -0.006 0.000 0.804 379 E CB 0.301 30.018 29.700 0.029 0.000 0.741 379 E HN 0.645 nan 8.360 nan 0.000 0.458 380 E N 0.714 120.910 120.200 -0.006 0.000 2.017 380 E HA -0.214 4.128 4.350 -0.013 0.000 0.193 380 E C 2.193 178.792 176.600 -0.003 0.000 0.997 380 E CA 0.775 57.171 56.400 -0.006 0.000 0.804 380 E CB -0.021 29.674 29.700 -0.008 0.000 0.757 380 E HN 0.093 nan 8.360 nan 0.000 0.448 381 L N 1.048 122.274 121.223 0.005 0.000 2.079 381 L HA -0.113 4.219 4.340 -0.013 0.000 0.210 381 L C 2.231 179.166 176.870 0.107 0.000 1.081 381 L CA 2.217 57.081 54.840 0.041 0.000 0.752 381 L CB -0.875 41.218 42.059 0.056 0.000 0.896 381 L HN 0.192 nan 8.230 nan 0.000 0.433 382 A N -0.517 122.338 122.820 0.059 0.000 1.933 382 A HA -0.104 4.208 4.320 -0.013 0.000 0.218 382 A C 2.438 180.099 177.584 0.129 0.000 1.175 382 A CA 1.685 53.777 52.037 0.092 0.000 0.628 382 A CB -1.092 17.894 19.000 -0.024 0.000 0.814 382 A HN 0.571 nan 8.150 nan 0.000 0.444 383 A N -0.045 122.810 122.820 0.059 0.000 2.019 383 A HA -0.127 4.185 4.320 -0.013 0.000 0.219 383 A C 1.914 179.496 177.584 -0.003 0.000 1.164 383 A CA 1.559 53.618 52.037 0.037 0.000 0.644 383 A CB -0.389 18.618 19.000 0.011 0.000 0.805 383 A HN 0.574 nan 8.150 nan 0.000 0.449 384 K N -1.545 118.808 120.400 -0.077 0.000 2.525 384 K HA 0.007 4.320 4.320 -0.013 0.000 0.192 384 K C -0.897 175.446 176.600 -0.429 0.000 1.029 384 K CA 0.440 56.561 56.287 -0.276 0.000 1.029 384 K CB -0.021 32.229 32.500 -0.417 0.000 0.814 384 K HN 0.597 nan 8.250 nan 0.000 0.503 385 Y N 1.394 121.714 120.300 0.035 0.000 2.705 385 Y HA 0.215 4.756 4.550 -0.015 0.000 0.355 385 Y C -2.410 173.532 175.900 0.070 0.000 1.039 385 Y CA -3.154 54.976 58.100 0.050 0.000 1.233 385 Y CB 0.709 39.206 38.460 0.063 0.000 1.103 385 Y HN -0.031 nan 8.280 nan 0.000 0.624 386 P HA -0.070 nan 4.420 nan 0.000 0.272 386 P C -0.249 177.159 177.300 0.181 0.000 1.223 386 P CA -0.116 63.080 63.100 0.159 0.000 0.784 386 P CB 1.187 32.948 31.700 0.103 0.000 0.923 387 Y N 1.666 122.015 120.300 0.081 0.000 2.788 387 Y HA -0.011 4.531 4.550 -0.014 0.000 0.341 387 Y C 0.489 176.418 175.900 0.049 0.000 1.258 387 Y CA 0.941 59.080 58.100 0.065 0.000 1.503 387 Y CB 0.336 38.830 38.460 0.058 0.000 1.325 387 Y HN 0.430 nan 8.280 nan 0.000 0.614 388 E N 0.000 119.727 120.200 -0.789 0.000 2.725 388 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 388 E CA 0.000 56.045 56.400 -0.591 0.000 0.976 388 E CB 0.000 29.539 29.700 -0.269 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440