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 2o4h_1_B DATA FIRST_RESID 10 DATA SEQUENCE HIQKVAIFGG THGNELTGVF LVKHWLENGA EIQRTGLEVK PFITNPRAVK DATA SEQUENCE KCTRYIDCDL NRIFDLENLG KKMSEDLPYE VRRAQEINHL FGPKDSEDSY DATA SEQUENCE DIIFDLHNTT SNMGCTLILE DSRNNFLIQM FHYIKTSLAP LPCYVYLIEH DATA SEQUENCE PSLKYATTRS IAKYPVGIEV GPQPQGVLRA DILDQMRKMI KHALDFIHHF DATA SEQUENCE NEGKEFPPCA IEVYKIIEKV DYPRDENGEI AAIIHPNLQD QDWKPLHPGD DATA SEQUENCE PMFLTLDGKT IPLGGDCTVY PVFVNEAAYY EKKEAFAKTT KLTLNAKSIR DATA SEQUENCE C 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.379 175.328 0.085 0.000 0.993 10 H CA 0.000 56.090 56.048 0.071 0.000 1.023 10 H CB 0.000 29.833 29.762 0.118 0.000 1.292 11 I N 4.921 125.632 120.570 0.235 0.000 2.297 11 I HA 0.184 4.356 4.170 0.003 0.000 0.291 11 I C 1.392 177.564 176.117 0.092 0.000 1.033 11 I CA 0.159 61.518 61.300 0.100 0.000 1.253 11 I CB 1.404 39.445 38.000 0.068 0.000 1.396 11 I HN 0.488 nan 8.210 nan 0.000 0.476 12 Q N 5.414 125.232 119.800 0.031 0.000 2.477 12 Q HA 0.163 4.505 4.340 0.003 0.000 0.252 12 Q C 0.046 176.000 176.000 -0.075 0.000 0.869 12 Q CA 0.153 55.955 55.803 -0.001 0.000 0.969 12 Q CB 0.672 29.405 28.738 -0.009 0.000 1.144 12 Q HN 0.442 nan 8.270 nan 0.000 0.577 13 K N 1.737 122.023 120.400 -0.190 0.000 2.267 13 K HA 0.505 4.827 4.320 0.003 0.000 0.282 13 K C -1.336 175.120 176.600 -0.240 0.000 1.078 13 K CA -0.202 55.798 56.287 -0.477 0.000 0.903 13 K CB 1.776 33.696 32.500 -0.966 0.000 1.111 13 K HN -0.053 nan 8.250 nan 0.000 0.475 14 V N 2.116 122.051 119.914 0.036 0.000 2.638 14 V HA 0.671 4.793 4.120 0.003 0.000 0.306 14 V C -0.760 175.594 176.094 0.435 0.000 1.052 14 V CA -0.920 61.536 62.300 0.260 0.000 0.885 14 V CB 1.780 33.731 31.823 0.212 0.000 0.999 14 V HN 0.841 nan 8.190 nan 0.000 0.424 15 A N 5.168 128.174 122.820 0.310 0.000 2.454 15 A HA 0.967 5.289 4.320 0.003 0.000 0.302 15 A C -1.143 176.461 177.584 0.033 0.000 1.079 15 A CA -0.617 51.503 52.037 0.137 0.000 0.731 15 A CB 1.552 20.427 19.000 -0.210 0.000 1.299 15 A HN 0.742 nan 8.150 nan 0.000 0.413 16 I N 1.865 122.525 120.570 0.151 0.000 2.410 16 I HA 0.361 4.533 4.170 0.003 0.000 0.286 16 I C -1.368 174.980 176.117 0.385 0.000 1.009 16 I CA -0.299 61.145 61.300 0.240 0.000 1.111 16 I CB 1.367 39.542 38.000 0.292 0.000 1.262 16 I HN 0.412 nan 8.210 nan 0.000 0.443 17 F N 3.830 123.831 119.950 0.086 0.000 2.408 17 F HA 0.665 5.194 4.527 0.003 0.000 0.344 17 F C 0.838 176.653 175.800 0.025 0.000 1.112 17 F CA -1.330 56.689 58.000 0.032 0.000 1.096 17 F CB 1.700 40.666 39.000 -0.058 0.000 1.129 17 F HN 0.364 nan 8.300 nan 0.000 0.486 18 G N -0.045 108.869 108.800 0.189 0.000 2.498 18 G HA2 0.499 4.461 3.960 0.003 0.000 0.312 18 G HA3 0.499 4.461 3.960 0.003 0.000 0.312 18 G C 0.337 175.229 174.900 -0.013 0.000 1.230 18 G CA -0.452 44.686 45.100 0.064 0.000 0.968 18 G HN 1.101 nan 8.290 nan 0.000 0.481 19 G N -0.160 108.629 108.800 -0.018 0.000 2.176 19 G HA2 -0.263 3.699 3.960 0.003 0.000 0.252 19 G HA3 -0.263 3.699 3.960 0.003 0.000 0.252 19 G C 1.121 176.011 174.900 -0.017 0.000 1.024 19 G CA 1.022 46.119 45.100 -0.006 0.000 0.755 19 G HN 0.983 nan 8.290 nan 0.000 0.507 20 T N -0.322 114.192 114.554 -0.068 0.000 2.720 20 T HA -0.046 4.306 4.350 0.003 0.000 0.268 20 T C 1.024 175.666 174.700 -0.097 0.000 1.037 20 T CA 1.793 63.829 62.100 -0.107 0.000 1.144 20 T CB -0.098 68.681 68.868 -0.149 0.000 0.864 20 T HN 0.752 nan 8.240 nan 0.000 0.444 21 H N -0.752 118.436 119.070 0.196 0.000 2.504 21 H HA 0.473 5.031 4.556 0.003 0.000 0.322 21 H C 1.301 176.699 175.328 0.116 0.000 1.055 21 H CA -0.599 55.561 56.048 0.186 0.000 1.231 21 H CB 1.409 31.302 29.762 0.219 0.000 1.417 21 H HN 0.195 nan 8.280 nan 0.000 0.472 22 G N 2.201 111.124 108.800 0.205 0.000 2.509 22 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 22 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 22 G C 0.966 175.912 174.900 0.076 0.000 1.124 22 G CA 0.409 45.575 45.100 0.110 0.000 0.776 22 G HN 0.659 nan 8.290 nan 0.000 0.547 23 N N 0.053 118.802 118.700 0.081 0.000 2.238 23 N HA 0.105 4.847 4.740 0.003 0.000 0.222 23 N C -0.175 175.365 175.510 0.049 0.000 1.133 23 N CA -0.279 52.793 53.050 0.038 0.000 0.854 23 N CB 0.308 38.796 38.487 0.001 0.000 1.041 23 N HN 0.221 nan 8.380 nan 0.000 0.510 24 E N 0.583 120.839 120.200 0.093 0.000 2.063 24 E HA 0.296 4.648 4.350 0.003 0.000 0.265 24 E C 0.408 177.052 176.600 0.073 0.000 0.919 24 E CA -0.242 56.219 56.400 0.101 0.000 0.756 24 E CB 1.129 30.939 29.700 0.183 0.000 1.120 24 E HN 0.163 nan 8.360 nan 0.000 0.414 25 L N 1.676 122.924 121.223 0.041 0.000 2.408 25 L HA -0.012 4.330 4.340 0.003 0.000 0.215 25 L C 1.885 178.779 176.870 0.040 0.000 1.081 25 L CA 0.483 55.339 54.840 0.028 0.000 0.840 25 L CB -0.088 41.960 42.059 -0.018 0.000 1.002 25 L HN 0.514 nan 8.230 nan 0.000 0.468 26 T N 0.424 114.995 114.554 0.028 0.000 2.624 26 T HA -0.218 4.134 4.350 0.003 0.000 0.268 26 T C 1.898 176.627 174.700 0.048 0.000 1.041 26 T CA 1.798 63.920 62.100 0.036 0.000 1.159 26 T CB -0.730 68.160 68.868 0.037 0.000 0.863 26 T HN 0.531 nan 8.240 nan 0.000 0.434 27 G N 0.794 109.621 108.800 0.045 0.000 2.422 27 G HA2 -0.158 3.804 3.960 0.003 0.000 0.218 27 G HA3 -0.158 3.804 3.960 0.003 0.000 0.218 27 G C 1.718 176.629 174.900 0.018 0.000 1.146 27 G CA 0.906 46.026 45.100 0.033 0.000 0.769 27 G HN 0.456 nan 8.290 nan 0.000 0.547 28 V N 0.143 120.083 119.914 0.042 0.000 2.270 28 V HA -0.104 4.018 4.120 0.003 0.000 0.245 28 V C 2.319 178.436 176.094 0.039 0.000 1.043 28 V CA 1.690 64.014 62.300 0.039 0.000 1.014 28 V CB -0.656 31.201 31.823 0.057 0.000 0.645 28 V HN 0.324 nan 8.190 nan 0.000 0.447 29 F N 0.126 120.011 119.950 -0.109 0.000 2.126 29 F HA -0.182 4.347 4.527 0.003 0.000 0.299 29 F C 2.067 177.714 175.800 -0.254 0.000 1.096 29 F CA 1.580 59.494 58.000 -0.143 0.000 1.255 29 F CB -0.240 38.680 39.000 -0.134 0.000 0.997 29 F HN 0.005 nan 8.300 nan 0.000 0.479 30 L N -1.254 119.775 121.223 -0.323 0.000 2.005 30 L HA -0.203 4.139 4.340 0.003 0.000 0.207 30 L C 2.398 178.707 176.870 -0.934 0.000 1.072 30 L CA 1.054 55.355 54.840 -0.898 0.000 0.744 30 L CB -0.927 40.535 42.059 -0.995 0.000 0.895 30 L HN -0.078 nan 8.230 nan 0.000 0.433 31 V N 0.106 119.820 119.914 -0.333 0.000 2.332 31 V HA -0.332 3.790 4.120 0.003 0.000 0.248 31 V C 2.490 178.580 176.094 -0.007 0.000 1.055 31 V CA 1.849 64.180 62.300 0.052 0.000 1.038 31 V CB -0.540 31.360 31.823 0.129 0.000 0.651 31 V HN 0.407 nan 8.190 nan 0.000 0.450 32 K N -0.885 119.448 120.400 -0.112 0.000 2.097 32 K HA -0.224 4.098 4.320 0.003 0.000 0.206 32 K C 2.185 178.697 176.600 -0.147 0.000 1.049 32 K CA 1.721 57.944 56.287 -0.107 0.000 0.933 32 K CB -0.282 32.151 32.500 -0.112 0.000 0.717 32 K HN 0.641 nan 8.250 nan 0.000 0.442 33 H N -0.644 118.191 119.070 -0.393 0.000 2.353 33 H HA -0.152 4.406 4.556 0.003 0.000 0.300 33 H C 1.481 176.750 175.328 -0.099 0.000 1.090 33 H CA 1.812 57.639 56.048 -0.370 0.000 1.327 33 H CB 0.064 29.455 29.762 -0.619 0.000 1.383 33 H HN 0.238 nan 8.280 nan 0.000 0.508 34 W N -0.259 120.987 121.300 -0.090 0.000 2.518 34 W HA -0.024 4.638 4.660 0.003 0.000 0.273 34 W C 1.853 178.331 176.519 -0.068 0.000 1.247 34 W CA -0.020 57.274 57.345 -0.086 0.000 1.288 34 W CB -0.772 28.712 29.460 0.039 0.000 1.107 34 W HN 0.289 nan 8.180 nan 0.000 0.586 35 L N 0.882 122.206 121.223 0.169 0.000 2.043 35 L HA -0.209 4.133 4.340 0.003 0.000 0.212 35 L C 2.209 179.104 176.870 0.042 0.000 1.075 35 L CA 1.876 56.781 54.840 0.108 0.000 0.752 35 L CB -1.276 40.828 42.059 0.075 0.000 0.891 35 L HN -0.061 nan 8.230 nan 0.000 0.432 36 E N -1.360 118.822 120.200 -0.031 0.000 2.230 36 E HA 0.028 4.380 4.350 0.003 0.000 0.192 36 E C 0.556 177.103 176.600 -0.088 0.000 0.987 36 E CA 0.240 56.602 56.400 -0.064 0.000 0.841 36 E CB 0.093 29.734 29.700 -0.098 0.000 0.783 36 E HN 0.300 nan 8.360 nan 0.000 0.481 37 N N -0.463 118.152 118.700 -0.143 0.000 2.664 37 N HA 0.120 4.862 4.740 0.003 0.000 0.268 37 N C -0.274 175.241 175.510 0.008 0.000 1.222 37 N CA 0.044 53.032 53.050 -0.103 0.000 0.805 37 N CB 1.340 39.732 38.487 -0.158 0.000 1.399 37 N HN -0.007 nan 8.380 nan 0.000 0.547 38 G N 0.930 109.755 108.800 0.041 0.000 3.284 38 G HA2 0.224 4.186 3.960 0.003 0.000 0.236 38 G HA3 0.224 4.186 3.960 0.003 0.000 0.236 38 G C 1.261 176.130 174.900 -0.052 0.000 1.158 38 G CA 0.483 45.591 45.100 0.013 0.000 0.774 38 G HN 0.580 nan 8.290 nan 0.000 0.545 39 A N 1.070 123.891 122.820 0.002 0.000 1.958 39 A HA -0.164 4.158 4.320 0.003 0.000 0.221 39 A C 1.998 179.561 177.584 -0.036 0.000 1.178 39 A CA 1.993 54.027 52.037 -0.005 0.000 0.642 39 A CB -0.300 18.716 19.000 0.027 0.000 0.816 39 A HN 0.489 nan 8.150 nan 0.000 0.453 40 E N 0.045 120.233 120.200 -0.021 0.000 2.204 40 E HA -0.126 4.226 4.350 0.003 0.000 0.194 40 E C 1.499 177.952 176.600 -0.244 0.000 0.989 40 E CA 1.346 57.714 56.400 -0.054 0.000 0.824 40 E CB -0.210 29.583 29.700 0.154 0.000 0.756 40 E HN 0.831 nan 8.360 nan 0.000 0.477 41 I N -1.262 119.061 120.570 -0.411 0.000 3.974 41 I HA 0.236 4.408 4.170 0.003 0.000 0.334 41 I C -0.288 175.695 176.117 -0.224 0.000 1.437 41 I CA -0.714 60.315 61.300 -0.452 0.000 1.113 41 I CB 0.454 37.972 38.000 -0.805 0.000 1.063 41 I HN -0.173 nan 8.210 nan 0.000 0.400 42 Q N 2.498 122.211 119.800 -0.144 0.000 2.227 42 Q HA 0.567 4.909 4.340 0.003 0.000 0.245 42 Q C -0.538 175.419 176.000 -0.071 0.000 0.926 42 Q CA -0.181 55.579 55.803 -0.070 0.000 0.895 42 Q CB 1.790 30.504 28.738 -0.039 0.000 1.230 42 Q HN 0.284 nan 8.270 nan 0.000 0.450 43 R N 0.471 120.949 120.500 -0.037 0.000 2.628 43 R HA 0.317 4.659 4.340 0.003 0.000 0.288 43 R C -0.562 175.739 176.300 0.001 0.000 0.980 43 R CA -0.633 55.420 56.100 -0.077 0.000 0.891 43 R CB 1.413 31.663 30.300 -0.084 0.000 1.188 43 R HN 0.807 nan 8.270 nan 0.000 0.450 44 T N -1.248 113.295 114.554 -0.018 0.000 2.849 44 T HA 0.138 4.490 4.350 0.003 0.000 0.289 44 T C 1.127 175.913 174.700 0.145 0.000 1.010 44 T CA 0.890 63.032 62.100 0.070 0.000 1.161 44 T CB 0.250 69.165 68.868 0.078 0.000 0.989 44 T HN 0.860 nan 8.240 nan 0.000 0.523 45 G N 1.963 110.821 108.800 0.096 0.000 2.176 45 G HA2 -0.116 3.846 3.960 0.003 0.000 0.252 45 G HA3 -0.116 3.846 3.960 0.003 0.000 0.252 45 G C -0.264 174.696 174.900 0.100 0.000 1.024 45 G CA 0.210 45.364 45.100 0.090 0.000 0.755 45 G HN 1.348 nan 8.290 nan 0.000 0.507 46 L N -0.348 120.932 121.223 0.095 0.000 2.528 46 L HA 0.754 5.096 4.340 0.003 0.000 0.267 46 L C -0.727 176.186 176.870 0.070 0.000 0.961 46 L CA -1.147 53.750 54.840 0.094 0.000 0.866 46 L CB 1.987 44.127 42.059 0.135 0.000 1.248 46 L HN 0.105 nan 8.230 nan 0.000 0.404 47 E N 3.568 123.807 120.200 0.064 0.000 2.130 47 E HA 0.538 4.890 4.350 0.003 0.000 0.284 47 E C -1.551 175.109 176.600 0.100 0.000 1.018 47 E CA -0.177 56.263 56.400 0.068 0.000 0.817 47 E CB 1.202 30.935 29.700 0.055 0.000 1.078 47 E HN 0.367 nan 8.360 nan 0.000 0.396 48 V N 6.178 126.155 119.914 0.105 0.000 2.378 48 V HA 0.332 4.454 4.120 0.003 0.000 0.288 48 V C 0.064 176.267 176.094 0.181 0.000 1.016 48 V CA -0.912 61.474 62.300 0.144 0.000 0.840 48 V CB 1.580 33.445 31.823 0.071 0.000 0.994 48 V HN 0.537 nan 8.190 nan 0.000 0.431 49 K N 6.525 127.105 120.400 0.300 0.000 2.248 49 K HA 0.439 4.761 4.320 0.003 0.000 0.281 49 K C -2.611 174.206 176.600 0.362 0.000 1.054 49 K CA -1.538 54.961 56.287 0.354 0.000 0.903 49 K CB 2.044 34.844 32.500 0.500 0.000 1.077 49 K HN 0.382 nan 8.250 nan 0.000 0.474 50 P HA 0.373 nan 4.420 nan 0.000 0.287 50 P C -1.157 176.434 177.300 0.486 0.000 1.270 50 P CA -0.492 62.853 63.100 0.408 0.000 0.844 50 P CB 0.724 32.672 31.700 0.415 0.000 1.068 51 F N 1.829 121.924 119.950 0.242 0.000 2.651 51 F HA 0.324 4.853 4.527 0.003 0.000 0.327 51 F C -1.569 174.233 175.800 0.004 0.000 1.133 51 F CA -0.883 57.199 58.000 0.136 0.000 1.076 51 F CB 1.122 40.191 39.000 0.114 0.000 1.315 51 F HN 0.058 nan 8.300 nan 0.000 0.499 52 I N 5.820 125.987 120.570 -0.672 0.000 2.322 52 I HA 0.134 4.306 4.170 0.003 0.000 0.292 52 I C 1.314 176.986 176.117 -0.741 0.000 1.060 52 I CA 0.217 61.213 61.300 -0.507 0.000 1.309 52 I CB 1.048 38.856 38.000 -0.319 0.000 1.415 52 I HN 0.827 nan 8.210 nan 0.000 0.492 53 T N 2.048 116.352 114.554 -0.416 0.000 2.896 53 T HA -0.059 4.293 4.350 0.003 0.000 0.263 53 T C 1.024 175.657 174.700 -0.111 0.000 1.050 53 T CA 0.667 62.599 62.100 -0.279 0.000 1.140 53 T CB 0.023 68.724 68.868 -0.278 0.000 0.877 53 T HN 0.433 nan 8.240 nan 0.000 0.457 54 N N 2.214 120.883 118.700 -0.051 0.000 2.990 54 N HA 0.290 5.032 4.740 0.003 0.000 0.288 54 N C -2.122 173.443 175.510 0.091 0.000 1.624 54 N CA -2.280 50.821 53.050 0.085 0.000 0.961 54 N CB 1.419 39.991 38.487 0.141 0.000 1.259 54 N HN 0.143 nan 8.380 nan 0.000 0.489 55 P HA -0.113 nan 4.420 nan 0.000 0.219 55 P C 1.088 178.399 177.300 0.018 0.000 1.146 55 P CA 0.987 64.092 63.100 0.009 0.000 0.808 55 P CB 0.636 32.330 31.700 -0.010 0.000 0.779 56 R N -0.283 120.237 120.500 0.034 0.000 2.090 56 R HA 0.073 4.415 4.340 0.003 0.000 0.228 56 R C 2.496 178.765 176.300 -0.051 0.000 1.110 56 R CA 1.212 57.244 56.100 -0.113 0.000 0.973 56 R CB -0.771 29.242 30.300 -0.478 0.000 0.869 56 R HN 0.124 nan 8.270 nan 0.000 0.440 57 A N 0.611 123.458 122.820 0.045 0.000 1.930 57 A HA -0.099 4.223 4.320 0.003 0.000 0.217 57 A C 2.279 179.882 177.584 0.033 0.000 1.175 57 A CA 1.173 53.246 52.037 0.061 0.000 0.627 57 A CB -0.474 18.613 19.000 0.144 0.000 0.815 57 A HN 0.097 nan 8.150 nan 0.000 0.443 58 V N 0.344 120.277 119.914 0.032 0.000 2.255 58 V HA -0.275 3.847 4.120 0.003 0.000 0.247 58 V C 2.607 178.701 176.094 0.000 0.000 1.051 58 V CA 2.479 64.789 62.300 0.017 0.000 1.018 58 V CB -0.628 31.199 31.823 0.007 0.000 0.641 58 V HN 0.564 nan 8.190 nan 0.000 0.445 59 K N 0.870 121.263 120.400 -0.013 0.000 2.059 59 K HA -0.193 4.129 4.320 0.003 0.000 0.212 59 K C 1.904 178.489 176.600 -0.025 0.000 1.050 59 K CA 1.708 57.981 56.287 -0.023 0.000 0.927 59 K CB -0.384 32.093 32.500 -0.038 0.000 0.714 59 K HN 0.310 nan 8.250 nan 0.000 0.447 60 K N -0.286 120.095 120.400 -0.031 0.000 2.476 60 K HA 0.033 4.355 4.320 0.003 0.000 0.196 60 K C -0.137 176.445 176.600 -0.029 0.000 1.025 60 K CA 0.370 56.636 56.287 -0.035 0.000 1.138 60 K CB -0.681 31.792 32.500 -0.045 0.000 0.860 60 K HN 0.329 nan 8.250 nan 0.000 0.515 61 C N 2.093 121.382 119.300 -0.018 0.000 2.955 61 C HA -0.183 4.279 4.460 0.003 0.000 0.234 61 C C 0.276 175.251 174.990 -0.024 0.000 1.398 61 C CA 0.718 59.727 59.018 -0.014 0.000 2.269 61 C CB -2.445 25.283 27.740 -0.019 0.000 1.470 61 C HN 0.439 nan 8.230 nan 0.000 0.438 62 T N 0.169 114.713 114.554 -0.018 0.000 2.883 62 T HA 0.453 4.805 4.350 0.003 0.000 0.296 62 T C 0.892 175.581 174.700 -0.019 0.000 1.117 62 T CA -0.179 61.892 62.100 -0.049 0.000 1.006 62 T CB 1.436 70.256 68.868 -0.080 0.000 1.191 62 T HN 0.616 nan 8.240 nan 0.000 0.508 63 R N 0.197 120.646 120.500 -0.085 0.000 2.062 63 R HA 0.028 4.370 4.340 0.003 0.000 0.231 63 R C -0.118 176.293 176.300 0.185 0.000 1.136 63 R CA 1.667 57.772 56.100 0.009 0.000 0.948 63 R CB 0.016 30.246 30.300 -0.115 0.000 0.845 63 R HN 0.665 nan 8.270 nan 0.000 0.430 64 Y N -4.880 115.489 120.300 0.116 0.000 2.705 64 Y HA 0.334 4.886 4.550 0.003 0.000 0.332 64 Y C 0.278 176.237 175.900 0.099 0.000 1.221 64 Y CA -1.354 56.829 58.100 0.138 0.000 1.059 64 Y CB 0.440 38.993 38.460 0.156 0.000 1.298 64 Y HN -0.337 nan 8.280 nan 0.000 0.459 65 I N 0.648 121.468 120.570 0.417 0.000 2.594 65 I HA -0.006 4.166 4.170 0.003 0.000 0.237 65 I C 0.962 177.302 176.117 0.371 0.000 1.071 65 I CA 1.005 62.465 61.300 0.266 0.000 1.427 65 I CB -0.726 37.373 38.000 0.165 0.000 1.218 65 I HN 0.757 nan 8.210 nan 0.000 0.444 66 D N 0.099 120.708 120.400 0.347 0.000 2.615 66 D HA 0.098 4.740 4.640 0.003 0.000 0.259 66 D C 0.711 177.051 176.300 0.067 0.000 0.999 66 D CA 0.659 54.791 54.000 0.219 0.000 0.938 66 D CB 0.671 41.551 40.800 0.134 0.000 1.121 66 D HN 0.391 nan 8.370 nan 0.000 0.487 67 C N -0.377 118.830 119.300 -0.155 0.000 3.236 67 C HA 0.541 5.003 4.460 0.003 0.000 0.312 67 C C -0.373 174.168 174.990 -0.749 0.000 1.374 67 C CA -1.172 57.505 59.018 -0.570 0.000 1.455 67 C CB 1.982 29.569 27.740 -0.256 0.000 1.834 67 C HN 0.007 nan 8.230 nan 0.000 0.460 68 D N 0.700 120.641 120.400 -0.765 0.000 2.382 68 D HA 0.117 4.759 4.640 0.003 0.000 0.259 68 D C 0.742 177.044 176.300 0.003 0.000 1.224 68 D CA -0.096 53.744 54.000 -0.266 0.000 0.894 68 D CB 0.965 41.702 40.800 -0.105 0.000 1.127 68 D HN 0.653 nan 8.370 nan 0.000 0.487 69 L N 5.111 126.420 121.223 0.142 0.000 2.141 69 L HA -0.071 4.271 4.340 0.003 0.000 0.209 69 L C 1.283 178.328 176.870 0.292 0.000 1.094 69 L CA 1.461 56.404 54.840 0.171 0.000 0.763 69 L CB -0.536 41.628 42.059 0.175 0.000 0.908 69 L HN 0.323 nan 8.230 nan 0.000 0.437 70 N N -0.499 118.362 118.700 0.269 0.000 2.413 70 N HA 0.032 4.774 4.740 0.003 0.000 0.207 70 N C 0.811 176.514 175.510 0.321 0.000 1.206 70 N CA 0.244 53.470 53.050 0.294 0.000 0.832 70 N CB -0.011 38.623 38.487 0.244 0.000 1.037 70 N HN 0.273 nan 8.380 nan 0.000 0.467 71 R N -0.339 120.317 120.500 0.260 0.000 2.531 71 R HA 0.241 4.583 4.340 0.003 0.000 0.316 71 R C 0.725 177.133 176.300 0.179 0.000 0.955 71 R CA 0.238 56.461 56.100 0.205 0.000 1.120 71 R CB 0.436 30.768 30.300 0.052 0.000 1.361 71 R HN 0.356 nan 8.270 nan 0.000 0.534 72 I N -3.323 117.355 120.570 0.180 0.000 4.009 72 I HA 0.349 4.521 4.170 0.003 0.000 0.331 72 I C -0.232 175.850 176.117 -0.058 0.000 1.462 72 I CA -0.301 61.010 61.300 0.019 0.000 1.117 72 I CB 0.111 38.046 38.000 -0.109 0.000 1.091 72 I HN -0.262 nan 8.210 nan 0.000 0.410 73 F N 4.195 124.168 119.950 0.040 0.000 2.666 73 F HA 0.246 4.775 4.527 0.004 0.000 0.362 73 F C 0.240 176.057 175.800 0.028 0.000 1.190 73 F CA -0.584 57.435 58.000 0.032 0.000 1.328 73 F CB -0.647 38.383 39.000 0.049 0.000 1.682 73 F HN 0.353 nan 8.300 nan 0.000 0.623 74 D N -1.183 119.261 120.400 0.075 0.000 2.523 74 D HA 0.200 4.842 4.640 0.003 0.000 0.236 74 D C 0.898 177.210 176.300 0.020 0.000 1.094 74 D CA -0.812 53.225 54.000 0.061 0.000 0.942 74 D CB 0.767 41.601 40.800 0.058 0.000 1.447 74 D HN -0.009 nan 8.370 nan 0.000 0.479 75 L N 0.544 121.783 121.223 0.026 0.000 2.034 75 L HA -0.216 4.126 4.340 0.003 0.000 0.217 75 L C 1.990 178.861 176.870 0.000 0.000 1.077 75 L CA 2.454 57.303 54.840 0.015 0.000 0.769 75 L CB -0.918 41.152 42.059 0.018 0.000 0.890 75 L HN 0.821 nan 8.230 nan 0.000 0.435 76 E N -1.102 119.097 120.200 -0.002 0.000 2.070 76 E HA -0.259 4.093 4.350 0.003 0.000 0.197 76 E C 1.767 178.350 176.600 -0.027 0.000 1.004 76 E CA 1.719 58.113 56.400 -0.010 0.000 0.805 76 E CB -0.084 29.612 29.700 -0.008 0.000 0.744 76 E HN 0.654 nan 8.360 nan 0.000 0.451 77 N N 0.063 118.735 118.700 -0.047 0.000 2.336 77 N HA -0.018 4.724 4.740 0.003 0.000 0.177 77 N C 1.952 177.402 175.510 -0.100 0.000 1.018 77 N CA 0.476 53.476 53.050 -0.083 0.000 0.878 77 N CB 0.018 38.429 38.487 -0.127 0.000 0.997 77 N HN 0.234 nan 8.380 nan 0.000 0.433 78 L N 0.267 121.435 121.223 -0.092 0.000 2.465 78 L HA 0.059 4.401 4.340 0.003 0.000 0.224 78 L C 1.779 178.634 176.870 -0.024 0.000 1.145 78 L CA 0.569 55.358 54.840 -0.086 0.000 0.834 78 L CB -0.153 41.874 42.059 -0.053 0.000 0.944 78 L HN 0.168 nan 8.230 nan 0.000 0.451 79 G N -0.275 108.517 108.800 -0.013 0.000 3.192 79 G HA2 0.062 4.024 3.960 0.003 0.000 0.239 79 G HA3 0.062 4.024 3.960 0.003 0.000 0.239 79 G C 0.397 175.299 174.900 0.003 0.000 1.084 79 G CA -0.365 44.740 45.100 0.007 0.000 0.784 79 G HN 0.268 nan 8.290 nan 0.000 0.540 80 K N 0.715 121.108 120.400 -0.011 0.000 2.168 80 K HA 0.366 4.688 4.320 0.003 0.000 0.258 80 K C -0.003 176.597 176.600 -0.000 0.000 1.010 80 K CA -0.555 55.727 56.287 -0.009 0.000 0.929 80 K CB 1.317 33.807 32.500 -0.018 0.000 0.998 80 K HN -0.112 nan 8.250 nan 0.000 0.479 81 K N 1.685 122.087 120.400 0.004 0.000 2.401 81 K HA 0.003 4.325 4.320 0.003 0.000 0.278 81 K C -0.112 176.494 176.600 0.010 0.000 1.018 81 K CA -0.390 55.904 56.287 0.010 0.000 0.981 81 K CB 0.473 32.979 32.500 0.009 0.000 0.933 81 K HN 0.502 nan 8.250 nan 0.000 0.477 82 M N 3.704 123.317 119.600 0.021 0.000 2.474 82 M HA -0.042 4.441 4.480 0.003 0.000 0.352 82 M C -0.366 175.945 176.300 0.017 0.000 1.690 82 M CA 0.992 56.305 55.300 0.022 0.000 1.112 82 M CB -0.126 32.501 32.600 0.045 0.000 2.062 82 M HN 0.529 nan 8.290 nan 0.000 0.461 83 S N 2.780 118.487 115.700 0.012 0.000 2.851 83 S HA 0.608 5.080 4.470 0.003 0.000 0.313 83 S C 0.266 174.878 174.600 0.019 0.000 1.163 83 S CA -0.621 57.587 58.200 0.014 0.000 0.850 83 S CB 1.138 64.344 63.200 0.010 0.000 1.245 83 S HN 0.716 nan 8.310 nan 0.000 0.558 84 E N 0.323 120.536 120.200 0.022 0.000 2.465 84 E HA 0.131 4.483 4.350 0.003 0.000 0.209 84 E C 0.411 177.028 176.600 0.029 0.000 0.951 84 E CA 0.183 56.601 56.400 0.030 0.000 0.997 84 E CB -0.070 29.648 29.700 0.030 0.000 1.025 84 E HN 0.535 nan 8.360 nan 0.000 0.500 85 D N 1.010 121.422 120.400 0.021 0.000 2.218 85 D HA -0.052 4.590 4.640 0.003 0.000 0.204 85 D C 0.854 177.165 176.300 0.019 0.000 0.976 85 D CA 0.475 54.486 54.000 0.019 0.000 0.853 85 D CB 0.097 40.905 40.800 0.013 0.000 0.939 85 D HN 0.150 nan 8.370 nan 0.000 0.481 86 L N 2.017 123.248 121.223 0.014 0.000 2.490 86 L HA 0.089 4.431 4.340 0.003 0.000 0.274 86 L C -1.878 175.004 176.870 0.021 0.000 1.201 86 L CA -1.477 53.366 54.840 0.005 0.000 0.869 86 L CB -0.211 41.840 42.059 -0.013 0.000 1.123 86 L HN -0.201 nan 8.230 nan 0.000 0.484 87 P HA -0.146 nan 4.420 nan 0.000 0.266 87 P C 0.261 177.599 177.300 0.063 0.000 1.193 87 P CA 0.111 63.240 63.100 0.048 0.000 0.770 87 P CB 0.321 32.032 31.700 0.019 0.000 0.836 88 Y N 2.870 123.175 120.300 0.009 0.000 2.139 88 Y HA -0.308 4.244 4.550 0.003 0.000 0.282 88 Y C 1.892 177.793 175.900 0.001 0.000 1.179 88 Y CA 2.129 60.236 58.100 0.013 0.000 1.161 88 Y CB -0.407 38.072 38.460 0.032 0.000 0.970 88 Y HN 0.389 nan 8.280 nan 0.000 0.511 89 E N -0.740 119.387 120.200 -0.123 0.000 2.152 89 E HA -0.105 4.247 4.350 0.003 0.000 0.192 89 E C 2.290 178.735 176.600 -0.259 0.000 0.983 89 E CA 1.263 57.528 56.400 -0.225 0.000 0.818 89 E CB -0.289 29.381 29.700 -0.051 0.000 0.758 89 E HN 0.366 nan 8.360 nan 0.000 0.467 90 V N 0.854 120.652 119.914 -0.192 0.000 2.295 90 V HA -0.274 3.848 4.120 0.003 0.000 0.246 90 V C 2.402 178.360 176.094 -0.227 0.000 1.049 90 V CA 2.138 64.315 62.300 -0.205 0.000 1.024 90 V CB -0.478 31.267 31.823 -0.131 0.000 0.648 90 V HN 0.222 nan 8.190 nan 0.000 0.447 91 R N 0.377 120.761 120.500 -0.193 0.000 2.105 91 R HA -0.233 4.109 4.340 0.003 0.000 0.239 91 R C 2.377 178.537 176.300 -0.233 0.000 1.135 91 R CA 1.991 57.989 56.100 -0.169 0.000 0.967 91 R CB -0.279 29.963 30.300 -0.096 0.000 0.861 91 R HN 0.342 nan 8.270 nan 0.000 0.442 92 R N 0.447 120.722 120.500 -0.375 0.000 2.115 92 R HA 0.075 4.417 4.340 0.003 0.000 0.226 92 R C 1.957 178.129 176.300 -0.214 0.000 1.100 92 R CA 1.608 57.500 56.100 -0.346 0.000 0.980 92 R CB -0.578 29.358 30.300 -0.606 0.000 0.875 92 R HN 0.367 nan 8.270 nan 0.000 0.445 93 A N 0.373 123.007 122.820 -0.310 0.000 1.902 93 A HA -0.182 4.140 4.320 0.003 0.000 0.217 93 A C 2.032 179.401 177.584 -0.358 0.000 1.181 93 A CA 1.457 53.207 52.037 -0.479 0.000 0.623 93 A CB -0.490 17.897 19.000 -1.023 0.000 0.818 93 A HN 0.495 nan 8.150 nan 0.000 0.443 94 Q N -0.518 119.075 119.800 -0.345 0.000 2.096 94 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 94 Q C 2.005 177.647 176.000 -0.598 0.000 0.982 94 Q CA 1.735 57.281 55.803 -0.428 0.000 0.850 94 Q CB -0.232 28.327 28.738 -0.297 0.000 0.901 94 Q HN 0.772 nan 8.270 nan 0.000 0.422 95 E N 0.490 120.520 120.200 -0.283 0.000 2.051 95 E HA -0.180 4.172 4.350 0.003 0.000 0.192 95 E C 2.008 178.586 176.600 -0.036 0.000 0.991 95 E CA 0.983 57.310 56.400 -0.121 0.000 0.799 95 E CB -0.108 29.595 29.700 0.005 0.000 0.748 95 E HN 0.372 nan 8.360 nan 0.000 0.449 96 I N 1.323 121.920 120.570 0.045 0.000 2.286 96 I HA -0.251 3.921 4.170 0.003 0.000 0.248 96 I C 2.316 178.557 176.117 0.207 0.000 1.115 96 I CA 0.782 62.191 61.300 0.182 0.000 1.392 96 I CB -0.317 37.845 38.000 0.271 0.000 1.065 96 I HN 0.106 nan 8.210 nan 0.000 0.418 97 N N 0.824 119.597 118.700 0.121 0.000 2.188 97 N HA -0.186 4.556 4.740 0.003 0.000 0.184 97 N C 1.841 177.424 175.510 0.121 0.000 1.018 97 N CA 1.660 54.788 53.050 0.130 0.000 0.858 97 N CB -0.223 38.301 38.487 0.063 0.000 0.989 97 N HN 0.465 nan 8.380 nan 0.000 0.426 98 H N -1.056 118.058 119.070 0.073 0.000 2.428 98 H HA 0.029 4.587 4.556 0.003 0.000 0.296 98 H C 1.470 176.782 175.328 -0.026 0.000 1.062 98 H CA 0.329 56.392 56.048 0.025 0.000 1.350 98 H CB 0.331 30.100 29.762 0.011 0.000 1.403 98 H HN 0.117 nan 8.280 nan 0.000 0.533 99 L N -0.418 120.821 121.223 0.027 0.000 2.044 99 L HA -0.102 4.240 4.340 0.003 0.000 0.205 99 L C 1.275 177.869 176.870 -0.461 0.000 1.075 99 L CA 1.799 56.484 54.840 -0.258 0.000 0.747 99 L CB -0.485 41.337 42.059 -0.395 0.000 0.903 99 L HN 0.307 nan 8.230 nan 0.000 0.435 100 F N -1.612 118.271 119.950 -0.112 0.000 2.746 100 F HA 0.273 4.802 4.527 0.003 0.000 0.313 100 F C 1.618 177.427 175.800 0.014 0.000 1.095 100 F CA 0.067 57.943 58.000 -0.207 0.000 1.224 100 F CB 0.077 38.904 39.000 -0.287 0.000 1.060 100 F HN -0.036 nan 8.300 nan 0.000 0.584 101 G N 0.588 109.510 108.800 0.203 0.000 3.022 101 G HA2 0.288 4.250 3.960 0.003 0.000 0.157 101 G HA3 0.288 4.250 3.960 0.003 0.000 0.157 101 G C -2.348 172.641 174.900 0.148 0.000 1.468 101 G CA -0.714 44.493 45.100 0.178 0.000 1.058 101 G HN -0.210 nan 8.290 nan 0.000 0.581 102 P HA 0.155 nan 4.420 nan 0.000 0.269 102 P C -0.523 176.840 177.300 0.105 0.000 1.215 102 P CA -0.137 63.042 63.100 0.131 0.000 0.780 102 P CB 0.891 32.657 31.700 0.110 0.000 0.898 103 K N 1.353 121.819 120.400 0.110 0.000 2.295 103 K HA -0.001 4.321 4.320 0.003 0.000 0.270 103 K C 0.055 176.685 176.600 0.049 0.000 1.011 103 K CA 0.131 56.467 56.287 0.083 0.000 0.953 103 K CB -0.125 32.442 32.500 0.111 0.000 0.956 103 K HN 0.376 nan 8.250 nan 0.000 0.477 104 D N 0.134 120.545 120.400 0.018 0.000 3.079 104 D HA -0.170 4.472 4.640 0.003 0.000 0.214 104 D C -0.552 175.745 176.300 -0.004 0.000 1.145 104 D CA 1.349 55.348 54.000 -0.002 0.000 0.958 104 D CB -1.122 39.682 40.800 0.007 0.000 1.117 104 D HN 0.432 nan 8.370 nan 0.000 0.416 105 S N -1.031 114.673 115.700 0.005 0.000 2.664 105 S HA 0.505 4.977 4.470 0.003 0.000 0.304 105 S C 1.051 175.646 174.600 -0.008 0.000 1.099 105 S CA -0.416 57.787 58.200 0.005 0.000 1.003 105 S CB 1.805 65.020 63.200 0.024 0.000 1.092 105 S HN -0.041 nan 8.310 nan 0.000 0.525 106 E N 0.580 120.773 120.200 -0.010 0.000 2.299 106 E HA 0.038 4.390 4.350 0.003 0.000 0.193 106 E C 0.210 176.802 176.600 -0.012 0.000 0.998 106 E CA 0.798 57.186 56.400 -0.021 0.000 0.851 106 E CB -0.010 29.680 29.700 -0.017 0.000 0.795 106 E HN 0.810 nan 8.360 nan 0.000 0.492 107 D N -0.166 120.236 120.400 0.004 0.000 2.395 107 D HA 0.002 4.644 4.640 0.003 0.000 0.226 107 D C 0.157 176.484 176.300 0.046 0.000 1.146 107 D CA -0.279 53.728 54.000 0.010 0.000 0.830 107 D CB 0.016 40.820 40.800 0.006 0.000 0.958 107 D HN -0.014 nan 8.370 nan 0.000 0.501 108 S N -0.809 114.925 115.700 0.056 0.000 2.624 108 S HA 0.220 4.692 4.470 0.003 0.000 0.263 108 S C 0.103 174.790 174.600 0.145 0.000 1.287 108 S CA -0.804 57.469 58.200 0.122 0.000 0.990 108 S CB 0.425 63.674 63.200 0.081 0.000 0.950 108 S HN 0.105 nan 8.310 nan 0.000 0.561 109 Y N 1.345 121.660 120.300 0.026 0.000 2.550 109 Y HA 0.087 4.639 4.550 0.003 0.000 0.343 109 Y C 1.684 177.557 175.900 -0.045 0.000 1.245 109 Y CA 0.201 58.314 58.100 0.023 0.000 1.462 109 Y CB 0.349 38.861 38.460 0.087 0.000 1.340 109 Y HN 0.753 nan 8.280 nan 0.000 0.604 110 D N 1.493 121.895 120.400 0.003 0.000 2.144 110 D HA 0.040 4.682 4.640 0.003 0.000 0.207 110 D C 0.013 176.320 176.300 0.012 0.000 0.970 110 D CA 1.437 55.416 54.000 -0.036 0.000 0.853 110 D CB 0.358 41.138 40.800 -0.034 0.000 1.007 110 D HN 0.313 nan 8.370 nan 0.000 0.469 111 I N 1.094 121.680 120.570 0.026 0.000 2.498 111 I HA 0.339 4.511 4.170 0.003 0.000 0.290 111 I C -0.634 175.355 176.117 -0.214 0.000 1.032 111 I CA -0.554 60.687 61.300 -0.097 0.000 1.073 111 I CB 2.694 40.609 38.000 -0.142 0.000 1.251 111 I HN -0.246 nan 8.210 nan 0.000 0.426 112 I N 5.666 126.004 120.570 -0.387 0.000 2.418 112 I HA 0.359 4.531 4.170 0.003 0.000 0.287 112 I C -1.018 174.756 176.117 -0.571 0.000 1.008 112 I CA -0.454 60.523 61.300 -0.539 0.000 1.104 112 I CB 1.513 39.108 38.000 -0.675 0.000 1.264 112 I HN 0.313 nan 8.210 nan 0.000 0.438 113 F N 3.916 123.753 119.950 -0.187 0.000 2.411 113 F HA 0.286 4.815 4.527 0.004 0.000 0.355 113 F C 0.388 176.138 175.800 -0.083 0.000 1.117 113 F CA -0.512 57.450 58.000 -0.063 0.000 1.139 113 F CB 0.619 39.627 39.000 0.014 0.000 1.120 113 F HN 0.345 nan 8.300 nan 0.000 0.493 114 D N 4.429 124.924 120.400 0.159 0.000 2.392 114 D HA 0.356 4.998 4.640 0.003 0.000 0.228 114 D C -0.701 175.641 176.300 0.070 0.000 1.074 114 D CA -0.264 53.811 54.000 0.125 0.000 0.838 114 D CB 0.757 41.682 40.800 0.209 0.000 1.067 114 D HN 0.353 nan 8.370 nan 0.000 0.511 115 L N 4.537 125.742 121.223 -0.030 0.000 2.331 115 L HA 0.406 4.748 4.340 0.003 0.000 0.278 115 L C 0.396 177.096 176.870 -0.284 0.000 1.106 115 L CA -0.383 54.441 54.840 -0.028 0.000 0.824 115 L CB 0.736 42.836 42.059 0.069 0.000 1.142 115 L HN 0.344 nan 8.230 nan 0.000 0.443 116 H N 1.951 121.136 119.070 0.191 0.000 2.980 116 H HA 0.458 5.016 4.556 0.003 0.000 0.367 116 H C -1.127 174.307 175.328 0.176 0.000 1.206 116 H CA -0.868 55.304 56.048 0.207 0.000 1.126 116 H CB 2.230 32.152 29.762 0.267 0.000 1.838 116 H HN 0.565 nan 8.280 nan 0.000 0.552 117 N N -0.453 118.425 118.700 0.297 0.000 2.292 117 N HA 0.411 5.153 4.740 0.003 0.000 0.303 117 N C -0.869 174.746 175.510 0.175 0.000 1.140 117 N CA -0.532 52.635 53.050 0.194 0.000 0.788 117 N CB 2.768 41.327 38.487 0.121 0.000 1.361 117 N HN 0.440 nan 8.380 nan 0.000 0.489 118 T N -1.671 112.968 114.554 0.142 0.000 2.900 118 T HA 0.259 4.611 4.350 0.003 0.000 0.295 118 T C 0.923 175.660 174.700 0.061 0.000 1.044 118 T CA -0.591 61.578 62.100 0.115 0.000 0.995 118 T CB 1.181 70.203 68.868 0.256 0.000 1.072 118 T HN 0.624 nan 8.240 nan 0.000 0.473 119 T N 1.036 115.605 114.554 0.025 0.000 3.035 119 T HA 0.140 4.492 4.350 0.003 0.000 0.268 119 T C 0.907 175.619 174.700 0.021 0.000 1.109 119 T CA 0.237 62.347 62.100 0.016 0.000 1.119 119 T CB -0.225 68.646 68.868 0.005 0.000 0.900 119 T HN 0.458 nan 8.240 nan 0.000 0.503 120 S N 2.877 118.595 115.700 0.030 0.000 2.579 120 S HA 0.217 4.689 4.470 0.003 0.000 0.275 120 S C 0.351 174.920 174.600 -0.052 0.000 1.345 120 S CA -0.594 57.593 58.200 -0.021 0.000 1.031 120 S CB 0.393 63.565 63.200 -0.047 0.000 0.892 120 S HN 0.485 nan 8.310 nan 0.000 0.529 121 N N 1.897 120.546 118.700 -0.086 0.000 3.178 121 N HA 0.147 4.889 4.740 0.003 0.000 0.300 121 N C 0.547 176.020 175.510 -0.060 0.000 1.242 121 N CA 0.083 53.099 53.050 -0.057 0.000 1.192 121 N CB -0.371 38.084 38.487 -0.053 0.000 1.463 121 N HN 0.554 nan 8.380 nan 0.000 0.539 122 M N -0.337 119.255 119.600 -0.013 0.000 2.461 122 M HA 0.232 4.714 4.480 0.003 0.000 0.255 122 M C 1.279 177.784 176.300 0.343 0.000 1.137 122 M CA 0.178 55.556 55.300 0.130 0.000 1.086 122 M CB -0.293 32.296 32.600 -0.019 0.000 1.356 122 M HN 0.393 nan 8.290 nan 0.000 0.487 123 G N 1.155 110.070 108.800 0.191 0.000 2.601 123 G HA2 -0.262 3.700 3.960 0.003 0.000 0.261 123 G HA3 -0.262 3.700 3.960 0.003 0.000 0.261 123 G C -0.309 174.680 174.900 0.148 0.000 1.289 123 G CA -0.445 44.754 45.100 0.163 0.000 0.920 123 G HN 0.513 nan 8.290 nan 0.000 0.571 124 C N 0.528 119.881 119.300 0.089 0.000 2.648 124 C HA 0.601 5.063 4.460 0.003 0.000 0.415 124 C C 0.926 175.946 174.990 0.051 0.000 1.366 124 C CA 0.595 59.641 59.018 0.046 0.000 1.756 124 C CB -0.603 27.125 27.740 -0.020 0.000 2.549 124 C HN 0.835 nan 8.230 nan 0.000 0.597 125 T N 4.643 119.241 114.554 0.074 0.000 2.886 125 T HA 0.559 4.911 4.350 0.003 0.000 0.292 125 T C -0.623 174.093 174.700 0.026 0.000 1.012 125 T CA -0.382 61.773 62.100 0.092 0.000 0.982 125 T CB 0.963 69.970 68.868 0.231 0.000 1.018 125 T HN 0.410 nan 8.240 nan 0.000 0.451 126 L N 3.365 124.531 121.223 -0.096 0.000 2.307 126 L HA 0.611 4.953 4.340 0.003 0.000 0.284 126 L C -0.353 176.506 176.870 -0.017 0.000 1.023 126 L CA -0.930 53.742 54.840 -0.280 0.000 0.810 126 L CB 1.385 42.833 42.059 -1.020 0.000 1.231 126 L HN 0.477 nan 8.230 nan 0.000 0.423 127 I N 4.360 125.020 120.570 0.149 0.000 2.330 127 I HA 0.249 4.421 4.170 0.003 0.000 0.289 127 I C -0.616 175.718 176.117 0.362 0.000 1.001 127 I CA -0.645 60.831 61.300 0.294 0.000 1.193 127 I CB 1.795 39.988 38.000 0.321 0.000 1.345 127 I HN 0.335 nan 8.210 nan 0.000 0.461 128 L N 7.306 128.743 121.223 0.357 0.000 2.282 128 L HA 0.319 4.661 4.340 0.003 0.000 0.288 128 L C 0.981 177.904 176.870 0.089 0.000 1.033 128 L CA 0.407 55.429 54.840 0.304 0.000 0.807 128 L CB 0.916 43.157 42.059 0.304 0.000 1.209 128 L HN 0.516 nan 8.230 nan 0.000 0.423 129 E N 1.755 121.978 120.200 0.038 0.000 2.201 129 E HA 0.037 4.389 4.350 0.003 0.000 0.193 129 E C -0.489 176.093 176.600 -0.029 0.000 0.957 129 E CA 0.324 56.710 56.400 -0.024 0.000 0.858 129 E CB 0.578 30.258 29.700 -0.035 0.000 0.816 129 E HN 0.614 nan 8.360 nan 0.000 0.475 130 D N 0.161 120.546 120.400 -0.025 0.000 2.492 130 D HA 0.063 4.705 4.640 0.003 0.000 0.248 130 D C 0.683 176.966 176.300 -0.028 0.000 1.101 130 D CA -0.389 53.596 54.000 -0.025 0.000 0.840 130 D CB 1.598 42.386 40.800 -0.021 0.000 1.209 130 D HN -0.124 nan 8.370 nan 0.000 0.524 131 S N 3.651 119.341 115.700 -0.017 0.000 2.453 131 S HA -0.067 4.405 4.470 0.003 0.000 0.231 131 S C 1.311 175.899 174.600 -0.020 0.000 1.005 131 S CA 0.306 58.497 58.200 -0.015 0.000 0.949 131 S CB -0.065 63.134 63.200 -0.002 0.000 0.774 131 S HN 0.549 nan 8.310 nan 0.000 0.510 132 R N 1.506 121.996 120.500 -0.015 0.000 2.317 132 R HA 0.242 4.584 4.340 0.003 0.000 0.208 132 R C 0.146 176.442 176.300 -0.006 0.000 0.914 132 R CA -0.070 56.025 56.100 -0.010 0.000 1.060 132 R CB -0.337 29.961 30.300 -0.004 0.000 1.015 132 R HN 0.317 nan 8.270 nan 0.000 0.498 133 N N 2.133 120.824 118.700 -0.016 0.000 2.448 133 N HA 0.013 4.755 4.740 0.003 0.000 0.250 133 N C 0.281 175.771 175.510 -0.034 0.000 1.136 133 N CA 0.063 53.115 53.050 0.003 0.000 0.953 133 N CB 0.450 38.945 38.487 0.014 0.000 1.251 133 N HN 0.069 nan 8.380 nan 0.000 0.502 134 N N 2.584 121.284 118.700 0.000 0.000 2.069 134 N HA -0.208 4.534 4.740 0.003 0.000 0.191 134 N C 1.290 176.757 175.510 -0.071 0.000 1.031 134 N CA 1.061 54.099 53.050 -0.020 0.000 0.852 134 N CB -0.329 38.178 38.487 0.034 0.000 1.018 134 N HN 0.547 nan 8.380 nan 0.000 0.423 135 F N 1.900 121.708 119.950 -0.236 0.000 2.095 135 F HA -0.102 4.427 4.527 0.003 0.000 0.298 135 F C 2.206 177.710 175.800 -0.494 0.000 1.104 135 F CA 1.195 58.937 58.000 -0.429 0.000 1.232 135 F CB -0.315 38.183 39.000 -0.837 0.000 0.987 135 F HN -0.055 nan 8.300 nan 0.000 0.475 136 L N -0.475 120.474 121.223 -0.457 0.000 2.109 136 L HA -0.159 4.183 4.340 0.003 0.000 0.207 136 L C 2.386 178.718 176.870 -0.896 0.000 1.086 136 L CA 0.917 55.299 54.840 -0.765 0.000 0.760 136 L CB -0.595 41.036 42.059 -0.712 0.000 0.910 136 L HN 0.140 nan 8.230 nan 0.000 0.437 137 I N -0.585 119.660 120.570 -0.541 0.000 2.286 137 I HA -0.269 3.903 4.170 0.003 0.000 0.248 137 I C 2.663 178.615 176.117 -0.275 0.000 1.115 137 I CA 1.018 62.117 61.300 -0.335 0.000 1.392 137 I CB -0.273 37.620 38.000 -0.178 0.000 1.065 137 I HN 0.354 nan 8.210 nan 0.000 0.418 138 Q N -0.045 119.524 119.800 -0.386 0.000 2.083 138 Q HA -0.176 4.166 4.340 0.003 0.000 0.198 138 Q C 2.226 177.803 176.000 -0.705 0.000 0.969 138 Q CA 1.451 57.022 55.803 -0.388 0.000 0.838 138 Q CB -0.269 28.261 28.738 -0.348 0.000 0.900 138 Q HN 0.557 nan 8.270 nan 0.000 0.436 139 M N -0.333 118.536 119.600 -1.219 0.000 2.132 139 M HA -0.142 4.340 4.480 0.003 0.000 0.263 139 M C 1.538 177.621 176.300 -0.362 0.000 1.065 139 M CA 1.364 55.764 55.300 -1.500 0.000 1.122 139 M CB -0.028 31.813 32.600 -1.265 0.000 1.365 139 M HN 0.028 nan 8.290 nan 0.000 0.411 140 F N -0.349 119.363 119.950 -0.397 0.000 2.134 140 F HA -0.190 4.339 4.527 0.003 0.000 0.299 140 F C 2.446 178.148 175.800 -0.163 0.000 1.097 140 F CA 1.657 59.534 58.000 -0.204 0.000 1.264 140 F CB -1.770 37.153 39.000 -0.128 0.000 1.001 140 F HN 0.396 nan 8.300 nan 0.000 0.479 141 H N -1.430 117.627 119.070 -0.022 0.000 2.353 141 H HA -0.246 4.312 4.556 0.003 0.000 0.300 141 H C 2.251 177.559 175.328 -0.034 0.000 1.090 141 H CA 2.094 58.120 56.048 -0.037 0.000 1.327 141 H CB -0.491 29.253 29.762 -0.030 0.000 1.383 141 H HN 0.196 nan 8.280 nan 0.000 0.508 142 Y N 0.456 120.708 120.300 -0.080 0.000 2.145 142 Y HA -0.188 4.364 4.550 0.003 0.000 0.286 142 Y C 2.225 178.043 175.900 -0.137 0.000 1.145 142 Y CA 2.001 60.072 58.100 -0.047 0.000 1.148 142 Y CB -0.365 38.093 38.460 -0.003 0.000 0.981 142 Y HN 0.239 nan 8.280 nan 0.000 0.507 143 I N 0.052 120.564 120.570 -0.097 0.000 2.226 143 I HA -0.326 3.846 4.170 0.003 0.000 0.245 143 I C 2.306 178.242 176.117 -0.302 0.000 1.100 143 I CA 1.593 62.791 61.300 -0.170 0.000 1.374 143 I CB -0.420 37.545 38.000 -0.058 0.000 1.057 143 I HN 0.161 nan 8.210 nan 0.000 0.413 144 K N 0.319 120.544 120.400 -0.291 0.000 2.032 144 K HA -0.160 4.162 4.320 0.003 0.000 0.209 144 K C 2.105 178.481 176.600 -0.374 0.000 1.048 144 K CA 2.079 58.169 56.287 -0.327 0.000 0.927 144 K CB -0.365 31.939 32.500 -0.327 0.000 0.712 144 K HN 0.305 nan 8.250 nan 0.000 0.441 145 T N 0.532 114.819 114.554 -0.444 0.000 2.746 145 T HA -0.097 4.255 4.350 0.003 0.000 0.267 145 T C 2.062 176.511 174.700 -0.419 0.000 1.039 145 T CA 1.509 63.364 62.100 -0.408 0.000 1.142 145 T CB -0.158 68.480 68.868 -0.383 0.000 0.866 145 T HN 0.127 nan 8.240 nan 0.000 0.444 146 S N 1.278 116.613 115.700 -0.609 0.000 2.383 146 S HA 0.111 4.583 4.470 0.003 0.000 0.227 146 S C 1.979 176.239 174.600 -0.565 0.000 1.026 146 S CA 0.694 58.448 58.200 -0.744 0.000 0.981 146 S CB -0.359 62.013 63.200 -1.380 0.000 0.818 146 S HN 0.361 nan 8.310 nan 0.000 0.472 147 L N 1.298 122.258 121.223 -0.439 0.000 2.217 147 L HA 0.101 4.443 4.340 0.003 0.000 0.211 147 L C 1.265 178.028 176.870 -0.178 0.000 1.107 147 L CA -0.118 54.586 54.840 -0.228 0.000 0.783 147 L CB -0.716 41.238 42.059 -0.175 0.000 0.919 147 L HN 0.197 nan 8.230 nan 0.000 0.442 148 A N 1.342 124.036 122.820 -0.210 0.000 2.584 148 A HA 0.048 4.370 4.320 0.003 0.000 0.239 148 A C -1.223 176.291 177.584 -0.116 0.000 1.043 148 A CA -0.501 51.437 52.037 -0.165 0.000 0.756 148 A CB -0.357 18.540 19.000 -0.171 0.000 0.963 148 A HN 0.160 nan 8.150 nan 0.000 0.511 149 P HA 0.175 nan 4.420 nan 0.000 0.261 149 P C -0.144 177.097 177.300 -0.099 0.000 1.352 149 P CA -0.324 62.720 63.100 -0.095 0.000 0.891 149 P CB -0.051 31.610 31.700 -0.065 0.000 1.383 150 L N 2.877 124.041 121.223 -0.099 0.000 2.477 150 L HA 0.254 4.596 4.340 0.003 0.000 0.272 150 L C -2.228 174.540 176.870 -0.169 0.000 1.157 150 L CA -1.741 53.038 54.840 -0.101 0.000 0.889 150 L CB -0.469 41.546 42.059 -0.074 0.000 1.158 150 L HN -0.103 nan 8.230 nan 0.000 0.473 151 P HA 0.185 nan 4.420 nan 0.000 0.272 151 P C -1.225 175.797 177.300 -0.464 0.000 1.230 151 P CA -0.485 62.380 63.100 -0.391 0.000 0.788 151 P CB 0.739 32.205 31.700 -0.390 0.000 0.949 152 C N 2.912 121.787 119.300 -0.708 0.000 2.832 152 C HA 0.535 4.997 4.460 0.003 0.000 0.383 152 C C -1.559 173.023 174.990 -0.680 0.000 1.046 152 C CA -0.455 58.247 59.018 -0.527 0.000 1.242 152 C CB -0.820 26.717 27.740 -0.338 0.000 1.693 152 C HN 0.518 nan 8.230 nan 0.000 0.497 153 Y N 3.626 123.658 120.300 -0.446 0.000 2.487 153 Y HA 0.710 5.262 4.550 0.004 0.000 0.337 153 Y C 0.197 175.873 175.900 -0.374 0.000 1.076 153 Y CA -0.823 56.891 58.100 -0.644 0.000 1.115 153 Y CB 1.879 39.343 38.460 -1.661 0.000 1.235 153 Y HN 0.446 nan 8.280 nan 0.000 0.468 154 V N 2.922 122.845 119.914 0.014 0.000 2.409 154 V HA 0.199 4.321 4.120 0.003 0.000 0.291 154 V C -1.352 174.995 176.094 0.423 0.000 1.020 154 V CA -0.982 61.416 62.300 0.164 0.000 0.848 154 V CB 1.167 33.092 31.823 0.170 0.000 0.990 154 V HN 0.563 nan 8.190 nan 0.000 0.430 155 Y N 6.121 126.600 120.300 0.298 0.000 2.331 155 Y HA 0.676 5.228 4.550 0.003 0.000 0.338 155 Y C -0.745 175.335 175.900 0.300 0.000 0.976 155 Y CA -1.778 56.549 58.100 0.379 0.000 1.137 155 Y CB 1.654 40.349 38.460 0.391 0.000 1.172 155 Y HN 0.577 nan 8.280 nan 0.000 0.478 156 L N 9.028 130.331 121.223 0.134 0.000 2.264 156 L HA 0.390 4.732 4.340 0.003 0.000 0.287 156 L C 0.125 176.864 176.870 -0.218 0.000 1.039 156 L CA -0.180 54.654 54.840 -0.011 0.000 0.829 156 L CB 0.238 42.348 42.059 0.085 0.000 1.211 156 L HN 0.682 nan 8.230 nan 0.000 0.427 157 I N 0.682 121.075 120.570 -0.295 0.000 3.862 157 I HA 0.349 4.521 4.170 0.003 0.000 0.328 157 I C 0.297 176.336 176.117 -0.129 0.000 1.474 157 I CA -0.220 60.892 61.300 -0.312 0.000 1.215 157 I CB -0.158 37.621 38.000 -0.368 0.000 1.183 157 I HN 0.601 nan 8.210 nan 0.000 0.413 158 E N 2.034 122.207 120.200 -0.045 0.000 2.052 158 E HA 0.167 4.519 4.350 0.003 0.000 0.283 158 E C -0.828 175.838 176.600 0.109 0.000 1.071 158 E CA -0.319 56.086 56.400 0.008 0.000 0.851 158 E CB 0.480 30.180 29.700 0.000 0.000 1.066 158 E HN 0.468 nan 8.360 nan 0.000 0.396 159 H N 3.573 122.624 119.070 -0.032 0.000 2.676 159 H HA 0.296 4.854 4.556 0.003 0.000 0.352 159 H C -1.421 173.901 175.328 -0.010 0.000 1.193 159 H CA -1.268 54.776 56.048 -0.007 0.000 1.243 159 H CB 1.132 30.897 29.762 0.006 0.000 1.751 159 H HN 0.444 nan 8.280 nan 0.000 0.567 160 P HA -0.369 nan 4.420 nan 0.000 0.268 160 P C 0.487 177.847 177.300 0.100 0.000 0.791 160 P CA 3.243 66.291 63.100 -0.087 0.000 1.007 160 P CB -0.637 30.788 31.700 -0.459 0.000 0.863 161 S N -3.742 112.148 115.700 0.318 0.000 2.728 161 S HA 0.269 4.741 4.470 0.003 0.000 0.257 161 S C 1.119 175.804 174.600 0.141 0.000 1.060 161 S CA -0.347 57.977 58.200 0.207 0.000 1.126 161 S CB -0.125 63.181 63.200 0.176 0.000 1.099 161 S HN 0.160 nan 8.310 nan 0.000 0.617 162 L N 1.262 122.557 121.223 0.119 0.000 2.818 162 L HA 0.438 4.780 4.340 0.003 0.000 0.243 162 L C 0.434 177.340 176.870 0.060 0.000 1.185 162 L CA -0.061 54.768 54.840 -0.018 0.000 0.988 162 L CB 0.156 42.034 42.059 -0.302 0.000 1.292 162 L HN 0.125 nan 8.230 nan 0.000 0.519 163 K N 1.357 121.791 120.400 0.058 0.000 2.211 163 K HA 0.315 4.637 4.320 0.003 0.000 0.275 163 K C -0.868 175.731 176.600 -0.001 0.000 1.024 163 K CA -0.589 55.662 56.287 -0.060 0.000 0.887 163 K CB 0.928 33.387 32.500 -0.069 0.000 1.084 163 K HN -0.037 nan 8.250 nan 0.000 0.463 164 Y N 0.863 121.177 120.300 0.023 0.000 2.496 164 Y HA 0.658 5.210 4.550 0.003 0.000 0.325 164 Y C -0.337 175.600 175.900 0.062 0.000 1.271 164 Y CA -1.543 56.579 58.100 0.036 0.000 1.368 164 Y CB 0.701 39.177 38.460 0.027 0.000 1.415 164 Y HN 0.395 nan 8.280 nan 0.000 0.527 165 A N 1.427 124.410 122.820 0.271 0.000 2.394 165 A HA 0.536 4.858 4.320 0.003 0.000 0.333 165 A C -0.196 177.558 177.584 0.283 0.000 1.397 165 A CA -0.501 51.659 52.037 0.206 0.000 0.884 165 A CB -0.976 18.149 19.000 0.209 0.000 1.147 165 A HN 0.814 nan 8.150 nan 0.000 0.505 166 T N -0.630 114.016 114.554 0.153 0.000 2.918 166 T HA 0.405 4.757 4.350 0.003 0.000 0.283 166 T C 1.606 176.181 174.700 -0.209 0.000 1.001 166 T CA 0.198 62.366 62.100 0.114 0.000 1.041 166 T CB 1.076 70.003 68.868 0.098 0.000 1.028 166 T HN 0.889 nan 8.240 nan 0.000 0.511 167 T N -0.040 114.303 114.554 -0.353 0.000 2.699 167 T HA -0.274 4.078 4.350 0.003 0.000 0.268 167 T C 1.784 176.200 174.700 -0.474 0.000 1.036 167 T CA 1.386 62.957 62.100 -0.882 0.000 1.147 167 T CB -0.627 68.085 68.868 -0.261 0.000 0.862 167 T HN 0.833 nan 8.240 nan 0.000 0.446 168 R N 1.729 122.117 120.500 -0.187 0.000 2.276 168 R HA 0.122 4.464 4.340 0.003 0.000 0.203 168 R C 2.428 178.632 176.300 -0.160 0.000 1.017 168 R CA 1.156 57.142 56.100 -0.189 0.000 1.010 168 R CB -0.721 29.511 30.300 -0.112 0.000 0.900 168 R HN 0.604 nan 8.270 nan 0.000 0.469 169 S N 1.025 116.643 115.700 -0.136 0.000 2.507 169 S HA -0.037 4.435 4.470 0.003 0.000 0.235 169 S C 1.869 176.431 174.600 -0.062 0.000 0.988 169 S CA 0.428 58.581 58.200 -0.079 0.000 0.944 169 S CB -0.436 62.743 63.200 -0.036 0.000 0.762 169 S HN 0.328 nan 8.310 nan 0.000 0.526 170 I N 1.710 122.230 120.570 -0.084 0.000 2.315 170 I HA -0.141 4.031 4.170 0.003 0.000 0.251 170 I C 1.795 177.902 176.117 -0.015 0.000 1.125 170 I CA 0.825 62.118 61.300 -0.011 0.000 1.392 170 I CB -0.644 37.361 38.000 0.009 0.000 1.065 170 I HN 0.451 nan 8.210 nan 0.000 0.424 171 A N 0.529 123.307 122.820 -0.069 0.000 2.246 171 A HA 0.211 4.533 4.320 0.003 0.000 0.291 171 A C 1.231 178.725 177.584 -0.151 0.000 1.103 171 A CA -0.408 51.582 52.037 -0.079 0.000 0.844 171 A CB 0.454 19.394 19.000 -0.099 0.000 1.136 171 A HN 0.169 nan 8.150 nan 0.000 0.500 172 K N -0.991 119.251 120.400 -0.263 0.000 2.167 172 K HA -0.000 4.322 4.320 0.003 0.000 0.203 172 K C -0.807 175.396 176.600 -0.662 0.000 1.052 172 K CA 1.171 57.155 56.287 -0.504 0.000 0.956 172 K CB -0.040 32.029 32.500 -0.718 0.000 0.735 172 K HN 0.609 nan 8.250 nan 0.000 0.451 173 Y N 1.523 121.748 120.300 -0.125 0.000 2.805 173 Y HA 0.318 4.870 4.550 0.004 0.000 0.339 173 Y C -2.650 173.159 175.900 -0.152 0.000 1.012 173 Y CA -3.726 54.304 58.100 -0.116 0.000 1.262 173 Y CB 0.555 38.968 38.460 -0.079 0.000 1.100 173 Y HN -0.061 nan 8.280 nan 0.000 0.559 174 P HA 0.220 nan 4.420 nan 0.000 0.276 174 P C -0.675 176.630 177.300 0.008 0.000 1.230 174 P CA -0.131 62.935 63.100 -0.056 0.000 0.776 174 P CB 1.516 33.193 31.700 -0.039 0.000 0.888 175 V N 3.135 123.043 119.914 -0.009 0.000 2.525 175 V HA 0.586 4.708 4.120 0.003 0.000 0.299 175 V C 0.537 176.772 176.094 0.234 0.000 1.034 175 V CA -0.633 61.783 62.300 0.194 0.000 0.863 175 V CB 1.898 33.866 31.823 0.241 0.000 0.999 175 V HN 0.691 nan 8.190 nan 0.000 0.423 176 G N 4.633 113.602 108.800 0.281 0.000 2.325 176 G HA2 0.697 4.659 3.960 0.003 0.000 0.298 176 G HA3 0.697 4.659 3.960 0.003 0.000 0.298 176 G C -0.780 174.289 174.900 0.282 0.000 1.134 176 G CA -0.355 44.933 45.100 0.313 0.000 0.876 176 G HN 0.616 nan 8.290 nan 0.000 0.452 177 I N 1.439 122.190 120.570 0.301 0.000 2.378 177 I HA 0.347 4.519 4.170 0.003 0.000 0.291 177 I C -0.363 175.920 176.117 0.277 0.000 0.992 177 I CA -0.596 60.837 61.300 0.222 0.000 1.154 177 I CB 2.155 40.258 38.000 0.172 0.000 1.315 177 I HN 0.500 nan 8.210 nan 0.000 0.448 178 E N 6.325 126.672 120.200 0.245 0.000 2.241 178 E HA 0.632 4.984 4.350 0.003 0.000 0.263 178 E C -1.892 174.830 176.600 0.204 0.000 0.882 178 E CA -0.532 56.042 56.400 0.290 0.000 0.769 178 E CB 1.767 31.676 29.700 0.348 0.000 1.185 178 E HN 0.287 nan 8.360 nan 0.000 0.415 179 V N 3.308 123.332 119.914 0.184 0.000 2.656 179 V HA 0.976 5.098 4.120 0.003 0.000 0.307 179 V C 0.285 176.448 176.094 0.115 0.000 1.051 179 V CA -0.135 62.243 62.300 0.130 0.000 0.893 179 V CB 1.715 33.597 31.823 0.099 0.000 0.999 179 V HN 0.785 nan 8.190 nan 0.000 0.426 180 G N 3.813 112.668 108.800 0.092 0.000 2.682 180 G HA2 0.789 4.751 3.960 0.003 0.000 0.290 180 G HA3 0.789 4.751 3.960 0.003 0.000 0.290 180 G C -3.426 171.504 174.900 0.049 0.000 1.425 180 G CA -1.233 43.906 45.100 0.065 0.000 0.807 180 G HN 0.499 nan 8.290 nan 0.000 0.482 181 P HA 0.374 nan 4.420 nan 0.000 0.290 181 P C -1.132 176.177 177.300 0.016 0.000 1.276 181 P CA -0.258 62.854 63.100 0.019 0.000 0.808 181 P CB 2.007 33.711 31.700 0.006 0.000 0.966 182 Q N 3.477 123.286 119.800 0.016 0.000 2.284 182 Q HA 0.451 4.793 4.340 0.003 0.000 0.269 182 Q C -2.834 173.164 176.000 -0.003 0.000 1.026 182 Q CA -2.271 53.534 55.803 0.004 0.000 0.831 182 Q CB 2.508 31.252 28.738 0.010 0.000 1.322 182 Q HN 0.250 nan 8.270 nan 0.000 0.419 183 P HA 0.016 nan 4.420 nan 0.000 0.271 183 P C -1.093 176.192 177.300 -0.025 0.000 1.218 183 P CA -0.016 63.069 63.100 -0.025 0.000 0.780 183 P CB 0.556 32.236 31.700 -0.033 0.000 0.901 184 Q N 1.021 120.803 119.800 -0.030 0.000 2.349 184 Q HA 0.291 4.633 4.340 0.003 0.000 0.287 184 Q C 1.318 177.298 176.000 -0.032 0.000 1.044 184 Q CA 1.051 56.838 55.803 -0.026 0.000 0.918 184 Q CB -0.199 28.516 28.738 -0.039 0.000 1.242 184 Q HN 0.843 nan 8.270 nan 0.000 0.405 185 G N 0.858 109.642 108.800 -0.026 0.000 2.148 185 G HA2 -0.245 3.717 3.960 0.003 0.000 0.254 185 G HA3 -0.245 3.717 3.960 0.003 0.000 0.254 185 G C -0.136 174.736 174.900 -0.047 0.000 0.981 185 G CA 0.084 45.163 45.100 -0.034 0.000 0.670 185 G HN 0.445 nan 8.290 nan 0.000 0.528 186 V N 0.668 120.552 119.914 -0.050 0.000 2.604 186 V HA 0.711 4.833 4.120 0.003 0.000 0.305 186 V C -0.349 175.694 176.094 -0.086 0.000 1.043 186 V CA -1.067 61.193 62.300 -0.067 0.000 0.888 186 V CB 1.885 33.675 31.823 -0.055 0.000 0.995 186 V HN 0.208 nan 8.190 nan 0.000 0.429 187 L N 5.911 127.056 121.223 -0.130 0.000 2.294 187 L HA 0.561 4.903 4.340 0.003 0.000 0.283 187 L C 0.060 176.835 176.870 -0.158 0.000 1.015 187 L CA -0.060 54.669 54.840 -0.185 0.000 0.831 187 L CB 0.934 42.795 42.059 -0.330 0.000 1.217 187 L HN 0.565 nan 8.230 nan 0.000 0.420 188 R N 2.680 123.113 120.500 -0.112 0.000 2.393 188 R HA 0.561 4.903 4.340 0.003 0.000 0.310 188 R C 0.949 177.203 176.300 -0.077 0.000 0.968 188 R CA -0.009 56.041 56.100 -0.083 0.000 0.867 188 R CB 1.721 31.992 30.300 -0.049 0.000 1.124 188 R HN 0.787 nan 8.270 nan 0.000 0.450 189 A N 2.978 125.756 122.820 -0.071 0.000 1.883 189 A HA -0.253 4.069 4.320 0.003 0.000 0.217 189 A C 1.534 179.102 177.584 -0.028 0.000 1.186 189 A CA 2.085 54.091 52.037 -0.052 0.000 0.624 189 A CB -0.421 18.553 19.000 -0.043 0.000 0.822 189 A HN 0.904 nan 8.150 nan 0.000 0.444 190 D N 0.353 120.740 120.400 -0.021 0.000 2.149 190 D HA -0.183 4.459 4.640 0.003 0.000 0.198 190 D C 1.629 177.929 176.300 -0.000 0.000 0.990 190 D CA 1.375 55.370 54.000 -0.008 0.000 0.839 190 D CB -0.560 40.237 40.800 -0.006 0.000 0.948 190 D HN 0.401 nan 8.370 nan 0.000 0.460 191 I N 0.062 120.630 120.570 -0.003 0.000 2.353 191 I HA -0.075 4.097 4.170 0.003 0.000 0.248 191 I C 2.513 178.639 176.117 0.014 0.000 1.119 191 I CA 0.350 61.656 61.300 0.010 0.000 1.417 191 I CB -0.716 37.290 38.000 0.009 0.000 1.078 191 I HN 0.080 nan 8.210 nan 0.000 0.421 192 L N 1.140 122.363 121.223 -0.001 0.000 2.083 192 L HA -0.238 4.104 4.340 0.003 0.000 0.209 192 L C 2.070 178.952 176.870 0.020 0.000 1.083 192 L CA 1.877 56.721 54.840 0.007 0.000 0.752 192 L CB -0.410 41.645 42.059 -0.007 0.000 0.899 192 L HN 0.137 nan 8.230 nan 0.000 0.433 193 D N -1.176 119.232 120.400 0.013 0.000 2.144 193 D HA -0.221 4.421 4.640 0.003 0.000 0.200 193 D C 2.164 178.478 176.300 0.025 0.000 0.978 193 D CA 1.264 55.275 54.000 0.018 0.000 0.833 193 D CB 0.074 40.880 40.800 0.010 0.000 0.961 193 D HN 0.453 nan 8.370 nan 0.000 0.470 194 Q N -0.791 119.024 119.800 0.025 0.000 2.172 194 Q HA -0.059 4.283 4.340 0.003 0.000 0.200 194 Q C 2.067 178.088 176.000 0.036 0.000 0.964 194 Q CA 0.786 56.606 55.803 0.027 0.000 0.855 194 Q CB -0.028 28.726 28.738 0.026 0.000 0.918 194 Q HN 0.382 nan 8.270 nan 0.000 0.444 195 M N -0.195 119.434 119.600 0.048 0.000 2.236 195 M HA -0.091 4.391 4.480 0.003 0.000 0.266 195 M C 1.863 178.209 176.300 0.076 0.000 1.070 195 M CA 1.124 56.462 55.300 0.064 0.000 1.137 195 M CB 0.217 32.864 32.600 0.078 0.000 1.378 195 M HN -0.009 nan 8.290 nan 0.000 0.426 196 R N 0.203 120.755 120.500 0.086 0.000 2.080 196 R HA -0.141 4.201 4.340 0.003 0.000 0.236 196 R C 2.168 178.478 176.300 0.018 0.000 1.137 196 R CA 1.684 57.848 56.100 0.107 0.000 0.943 196 R CB -0.329 30.033 30.300 0.103 0.000 0.846 196 R HN 0.338 nan 8.270 nan 0.000 0.431 197 K N 0.192 120.589 120.400 -0.004 0.000 2.074 197 K HA -0.198 4.124 4.320 0.003 0.000 0.209 197 K C 2.108 178.686 176.600 -0.038 0.000 1.048 197 K CA 1.611 57.867 56.287 -0.053 0.000 0.926 197 K CB -0.169 32.347 32.500 0.026 0.000 0.713 197 K HN 0.252 nan 8.250 nan 0.000 0.444 198 M N 0.132 119.741 119.600 0.015 0.000 2.175 198 M HA -0.125 4.357 4.480 0.003 0.000 0.264 198 M C 2.128 178.395 176.300 -0.055 0.000 1.063 198 M CA 1.320 56.630 55.300 0.017 0.000 1.119 198 M CB -0.087 32.514 32.600 0.001 0.000 1.377 198 M HN 0.093 nan 8.290 nan 0.000 0.415 199 I N -0.218 120.296 120.570 -0.094 0.000 2.233 199 I HA -0.288 3.884 4.170 0.003 0.000 0.243 199 I C 2.419 178.411 176.117 -0.209 0.000 1.093 199 I CA 1.076 62.246 61.300 -0.217 0.000 1.380 199 I CB -0.351 37.565 38.000 -0.141 0.000 1.067 199 I HN 0.240 nan 8.210 nan 0.000 0.413 200 K N 0.507 120.799 120.400 -0.180 0.000 2.034 200 K HA -0.292 4.030 4.320 0.003 0.000 0.214 200 K C 2.186 178.682 176.600 -0.172 0.000 1.051 200 K CA 1.983 58.135 56.287 -0.225 0.000 0.931 200 K CB -0.247 32.057 32.500 -0.327 0.000 0.715 200 K HN 0.393 nan 8.250 nan 0.000 0.446 201 H N -0.555 118.530 119.070 0.025 0.000 2.462 201 H HA 0.028 4.585 4.556 0.003 0.000 0.292 201 H C 2.015 177.465 175.328 0.204 0.000 1.049 201 H CA 1.139 57.276 56.048 0.148 0.000 1.334 201 H CB -0.090 29.718 29.762 0.077 0.000 1.404 201 H HN 0.440 nan 8.280 nan 0.000 0.544 202 A N 1.109 124.008 122.820 0.133 0.000 1.930 202 A HA -0.052 4.270 4.320 0.003 0.000 0.217 202 A C 2.611 180.277 177.584 0.138 0.000 1.175 202 A CA 0.724 52.819 52.037 0.097 0.000 0.627 202 A CB -0.639 18.253 19.000 -0.179 0.000 0.815 202 A HN 0.247 nan 8.150 nan 0.000 0.443 203 L N -0.689 120.541 121.223 0.012 0.000 2.072 203 L HA -0.137 4.205 4.340 0.003 0.000 0.205 203 L C 2.033 178.953 176.870 0.083 0.000 1.079 203 L CA 1.211 56.081 54.840 0.050 0.000 0.752 203 L CB -0.743 41.282 42.059 -0.058 0.000 0.906 203 L HN 0.248 nan 8.230 nan 0.000 0.436 204 D N 0.068 120.500 120.400 0.054 0.000 2.133 204 D HA -0.248 4.394 4.640 0.003 0.000 0.195 204 D C 1.841 178.028 176.300 -0.189 0.000 0.997 204 D CA 1.323 55.315 54.000 -0.015 0.000 0.840 204 D CB -0.235 40.615 40.800 0.083 0.000 0.947 204 D HN 0.214 nan 8.370 nan 0.000 0.452 205 F N 1.161 120.918 119.950 -0.321 0.000 2.051 205 F HA -0.158 4.371 4.527 0.003 0.000 0.296 205 F C 2.204 177.936 175.800 -0.113 0.000 1.122 205 F CA 1.252 58.935 58.000 -0.527 0.000 1.201 205 F CB -0.393 38.292 39.000 -0.525 0.000 0.978 205 F HN -0.131 nan 8.300 nan 0.000 0.472 206 I N 0.002 120.654 120.570 0.138 0.000 2.145 206 I HA -0.429 3.743 4.170 0.003 0.000 0.244 206 I C 2.700 178.924 176.117 0.178 0.000 1.075 206 I CA 2.012 63.416 61.300 0.173 0.000 1.332 206 I CB -1.024 37.151 38.000 0.292 0.000 1.033 206 I HN 0.353 nan 8.210 nan 0.000 0.410 207 H N 0.737 119.856 119.070 0.081 0.000 2.289 207 H HA -0.243 4.315 4.556 0.003 0.000 0.296 207 H C 2.344 177.779 175.328 0.178 0.000 1.091 207 H CA 2.407 58.526 56.048 0.118 0.000 1.274 207 H CB -0.284 29.544 29.762 0.110 0.000 1.364 207 H HN 0.502 nan 8.280 nan 0.000 0.490 208 H N -1.382 117.675 119.070 -0.022 0.000 2.353 208 H HA -0.173 4.385 4.556 0.003 0.000 0.298 208 H C 2.324 177.613 175.328 -0.066 0.000 1.103 208 H CA 1.077 57.074 56.048 -0.085 0.000 1.293 208 H CB -0.213 29.542 29.762 -0.011 0.000 1.372 208 H HN 0.313 nan 8.280 nan 0.000 0.501 209 F N 2.291 122.202 119.950 -0.065 0.000 2.051 209 F HA -0.209 4.320 4.527 0.003 0.000 0.296 209 F C 2.069 177.858 175.800 -0.018 0.000 1.122 209 F CA 1.261 59.240 58.000 -0.036 0.000 1.201 209 F CB -0.294 38.576 39.000 -0.216 0.000 0.978 209 F HN -0.017 nan 8.300 nan 0.000 0.472 210 N N 0.726 119.491 118.700 0.108 0.000 2.430 210 N HA -0.150 4.592 4.740 0.003 0.000 0.186 210 N C 0.599 176.024 175.510 -0.143 0.000 1.032 210 N CA 1.128 54.172 53.050 -0.011 0.000 0.893 210 N CB -0.422 38.120 38.487 0.091 0.000 0.957 210 N HN 0.552 nan 8.380 nan 0.000 0.442 211 E N -0.457 119.622 120.200 -0.201 0.000 2.405 211 E HA 0.209 4.561 4.350 0.003 0.000 0.214 211 E C 0.525 176.994 176.600 -0.219 0.000 1.101 211 E CA -0.321 55.942 56.400 -0.228 0.000 1.254 211 E CB -0.115 29.396 29.700 -0.316 0.000 1.240 211 E HN 0.269 nan 8.360 nan 0.000 0.439 212 G N 2.204 110.859 108.800 -0.243 0.000 2.186 212 G HA2 -0.337 3.626 3.960 0.003 0.000 0.266 212 G HA3 -0.337 3.626 3.960 0.003 0.000 0.266 212 G C 0.515 175.269 174.900 -0.243 0.000 0.982 212 G CA 0.316 45.270 45.100 -0.242 0.000 0.670 212 G HN 0.205 nan 8.290 nan 0.000 0.533 213 K N 0.936 121.172 120.400 -0.274 0.000 2.472 213 K HA 0.150 4.472 4.320 0.003 0.000 0.280 213 K C 0.653 176.993 176.600 -0.435 0.000 1.028 213 K CA 0.028 56.089 56.287 -0.378 0.000 1.045 213 K CB 0.419 32.629 32.500 -0.484 0.000 0.902 213 K HN 0.471 nan 8.250 nan 0.000 0.478 214 E N 3.260 123.235 120.200 -0.375 0.000 2.344 214 E HA 0.086 4.438 4.350 0.003 0.000 0.270 214 E C -1.280 175.078 176.600 -0.404 0.000 1.021 214 E CA 0.075 56.323 56.400 -0.253 0.000 0.887 214 E CB 0.297 29.906 29.700 -0.152 0.000 0.997 214 E HN 0.281 nan 8.360 nan 0.000 0.429 215 F N 6.705 126.684 119.950 0.049 0.000 2.445 215 F HA 0.350 4.879 4.527 0.003 0.000 0.348 215 F C -1.793 174.040 175.800 0.056 0.000 1.125 215 F CA -2.154 55.897 58.000 0.084 0.000 0.983 215 F CB 1.492 40.580 39.000 0.146 0.000 1.198 215 F HN 0.415 nan 8.300 nan 0.000 0.436 216 P HA 0.117 nan 4.420 nan 0.000 0.271 216 P C -2.635 174.710 177.300 0.075 0.000 1.244 216 P CA -1.222 61.936 63.100 0.097 0.000 0.793 216 P CB -0.056 31.682 31.700 0.063 0.000 0.984 217 P HA 0.051 nan 4.420 nan 0.000 0.269 217 P C -0.353 176.901 177.300 -0.075 0.000 1.217 217 P CA 0.197 63.292 63.100 -0.008 0.000 0.783 217 P CB 0.174 31.870 31.700 -0.007 0.000 0.898 218 C N -1.147 118.074 119.300 -0.131 0.000 3.288 218 C HA 0.920 5.382 4.460 0.003 0.000 0.318 218 C C -1.207 173.687 174.990 -0.161 0.000 1.356 218 C CA -0.924 57.931 59.018 -0.273 0.000 1.359 218 C CB 1.090 28.426 27.740 -0.672 0.000 1.688 218 C HN 0.678 nan 8.230 nan 0.000 0.467 219 A N 1.466 124.218 122.820 -0.113 0.000 2.386 219 A HA 0.919 5.241 4.320 0.003 0.000 0.311 219 A C -0.704 176.932 177.584 0.086 0.000 1.068 219 A CA -0.590 51.442 52.037 -0.009 0.000 0.743 219 A CB 0.924 19.923 19.000 -0.003 0.000 1.258 219 A HN 1.872 nan 8.150 nan 0.000 0.429 220 I N -1.317 119.290 120.570 0.062 0.000 2.582 220 I HA 0.557 4.729 4.170 0.003 0.000 0.292 220 I C -0.368 175.748 176.117 -0.002 0.000 1.066 220 I CA -0.629 60.709 61.300 0.064 0.000 1.053 220 I CB 2.109 40.166 38.000 0.095 0.000 1.241 220 I HN 0.579 nan 8.210 nan 0.000 0.421 221 E N 4.597 124.771 120.200 -0.044 0.000 2.257 221 E HA 0.335 4.687 4.350 0.003 0.000 0.278 221 E C -0.385 176.144 176.600 -0.119 0.000 1.049 221 E CA -0.252 56.073 56.400 -0.125 0.000 0.876 221 E CB 1.879 31.470 29.700 -0.182 0.000 1.035 221 E HN 0.573 nan 8.360 nan 0.000 0.419 222 V N 1.656 121.490 119.914 -0.133 0.000 3.113 222 V HA 0.528 4.650 4.120 0.003 0.000 0.316 222 V C -1.286 174.707 176.094 -0.167 0.000 1.125 222 V CA -0.831 61.457 62.300 -0.020 0.000 1.026 222 V CB 1.306 33.192 31.823 0.105 0.000 1.080 222 V HN 0.488 nan 8.190 nan 0.000 0.444 223 Y N 1.079 121.491 120.300 0.188 0.000 2.345 223 Y HA 0.570 5.122 4.550 0.003 0.000 0.331 223 Y C 0.300 176.386 175.900 0.310 0.000 0.959 223 Y CA -0.407 57.843 58.100 0.250 0.000 1.204 223 Y CB 1.676 40.387 38.460 0.418 0.000 1.135 223 Y HN 0.696 nan 8.280 nan 0.000 0.477 224 K N 3.818 124.408 120.400 0.316 0.000 2.227 224 K HA 0.356 4.678 4.320 0.003 0.000 0.280 224 K C -0.420 176.360 176.600 0.301 0.000 1.041 224 K CA -0.905 55.533 56.287 0.251 0.000 0.905 224 K CB 0.784 33.378 32.500 0.157 0.000 1.068 224 K HN 0.680 nan 8.250 nan 0.000 0.470 225 I N 6.744 127.479 120.570 0.276 0.000 2.741 225 I HA -0.084 4.088 4.170 0.003 0.000 0.288 225 I C 0.661 176.910 176.117 0.220 0.000 1.192 225 I CA 0.482 61.946 61.300 0.273 0.000 1.426 225 I CB 0.360 38.458 38.000 0.163 0.000 1.367 225 I HN 0.759 nan 8.210 nan 0.000 0.563 226 I N 3.419 124.101 120.570 0.187 0.000 4.338 226 I HA 0.498 4.670 4.170 0.003 0.000 0.315 226 I C 0.120 176.289 176.117 0.087 0.000 1.262 226 I CA -0.115 61.294 61.300 0.182 0.000 1.298 226 I CB 0.306 38.412 38.000 0.177 0.000 1.257 226 I HN 0.608 nan 8.210 nan 0.000 0.444 227 E N 1.296 121.517 120.200 0.035 0.000 2.388 227 E HA 0.417 4.769 4.350 0.003 0.000 0.282 227 E C -1.578 174.983 176.600 -0.066 0.000 1.026 227 E CA -0.698 55.687 56.400 -0.025 0.000 0.820 227 E CB 2.165 31.862 29.700 -0.006 0.000 1.226 227 E HN 0.112 nan 8.360 nan 0.000 0.432 228 K N 1.089 121.419 120.400 -0.117 0.000 2.118 228 K HA 0.644 4.966 4.320 0.003 0.000 0.254 228 K C -1.297 175.145 176.600 -0.263 0.000 0.961 228 K CA -0.709 55.469 56.287 -0.182 0.000 0.876 228 K CB 1.993 34.398 32.500 -0.160 0.000 1.077 228 K HN 0.156 nan 8.250 nan 0.000 0.440 229 V N 2.193 121.847 119.914 -0.432 0.000 2.444 229 V HA 0.163 4.285 4.120 0.003 0.000 0.294 229 V C -0.780 175.083 176.094 -0.385 0.000 1.022 229 V CA -0.844 61.170 62.300 -0.477 0.000 0.850 229 V CB 1.650 32.912 31.823 -0.934 0.000 0.992 229 V HN 0.745 nan 8.190 nan 0.000 0.426 230 D N 2.470 122.727 120.400 -0.238 0.000 2.253 230 D HA 0.371 5.013 4.640 0.003 0.000 0.249 230 D C -0.495 175.655 176.300 -0.251 0.000 1.049 230 D CA -0.099 53.774 54.000 -0.212 0.000 0.929 230 D CB 0.843 41.575 40.800 -0.114 0.000 1.176 230 D HN 0.397 nan 8.370 nan 0.000 0.437 231 Y N 1.136 121.299 120.300 -0.228 0.000 2.550 231 Y HA 0.199 4.751 4.550 0.003 0.000 0.343 231 Y C -1.423 174.213 175.900 -0.440 0.000 1.245 231 Y CA -1.448 56.361 58.100 -0.485 0.000 1.462 231 Y CB -0.156 38.106 38.460 -0.330 0.000 1.340 231 Y HN 0.262 nan 8.280 nan 0.000 0.604 232 P HA 0.080 nan 4.420 nan 0.000 0.267 232 P C -0.363 176.864 177.300 -0.121 0.000 1.209 232 P CA 0.129 63.091 63.100 -0.231 0.000 0.763 232 P CB 0.581 32.134 31.700 -0.246 0.000 0.816 233 R N 2.090 122.544 120.500 -0.077 0.000 2.700 233 R HA 0.447 4.789 4.340 0.003 0.000 0.253 233 R C 0.059 176.334 176.300 -0.042 0.000 1.091 233 R CA -0.757 55.313 56.100 -0.050 0.000 1.104 233 R CB 0.667 30.946 30.300 -0.034 0.000 1.202 233 R HN 0.403 nan 8.270 nan 0.000 0.532 234 D N 0.388 120.768 120.400 -0.033 0.000 2.432 234 D HA 0.091 4.733 4.640 0.003 0.000 0.258 234 D C 0.968 177.256 176.300 -0.020 0.000 1.146 234 D CA -0.285 53.700 54.000 -0.026 0.000 1.015 234 D CB 0.740 41.526 40.800 -0.023 0.000 1.107 234 D HN 0.299 nan 8.370 nan 0.000 0.529 235 E N -0.196 119.995 120.200 -0.016 0.000 2.118 235 E HA -0.142 4.210 4.350 0.003 0.000 0.195 235 E C 0.914 177.507 176.600 -0.012 0.000 0.992 235 E CA 1.156 57.549 56.400 -0.013 0.000 0.804 235 E CB -0.024 29.670 29.700 -0.010 0.000 0.741 235 E HN 0.303 nan 8.360 nan 0.000 0.458 236 N N -0.543 118.149 118.700 -0.013 0.000 2.336 236 N HA 0.092 4.834 4.740 0.003 0.000 0.189 236 N C 0.463 175.966 175.510 -0.011 0.000 1.113 236 N CA 0.852 53.895 53.050 -0.011 0.000 0.858 236 N CB 0.915 39.395 38.487 -0.011 0.000 0.970 236 N HN 0.186 nan 8.380 nan 0.000 0.471 237 G N 1.065 109.857 108.800 -0.014 0.000 2.291 237 G HA2 -0.221 3.741 3.960 0.003 0.000 0.271 237 G HA3 -0.221 3.741 3.960 0.003 0.000 0.271 237 G C -0.591 174.299 174.900 -0.016 0.000 1.099 237 G CA -0.232 44.860 45.100 -0.014 0.000 0.919 237 G HN 0.299 nan 8.290 nan 0.000 0.496 238 E N -0.726 119.460 120.200 -0.023 0.000 2.238 238 E HA 0.484 4.837 4.350 0.003 0.000 0.267 238 E C 0.451 177.022 176.600 -0.049 0.000 0.887 238 E CA -1.272 55.110 56.400 -0.030 0.000 0.769 238 E CB 1.759 31.442 29.700 -0.027 0.000 1.187 238 E HN 0.206 nan 8.360 nan 0.000 0.416 239 I N 1.921 122.445 120.570 -0.076 0.000 2.919 239 I HA -0.200 3.972 4.170 0.003 0.000 0.299 239 I C 1.151 177.215 176.117 -0.088 0.000 1.221 239 I CA 0.921 62.144 61.300 -0.128 0.000 1.424 239 I CB 0.395 38.244 38.000 -0.253 0.000 1.358 239 I HN 0.656 nan 8.210 nan 0.000 0.551 240 A N 5.335 128.107 122.820 -0.079 0.000 2.343 240 A HA 0.787 5.109 4.320 0.003 0.000 0.223 240 A C 0.685 178.247 177.584 -0.037 0.000 1.214 240 A CA 0.657 52.662 52.037 -0.052 0.000 0.900 240 A CB 0.183 19.154 19.000 -0.048 0.000 0.942 240 A HN 0.787 nan 8.150 nan 0.000 0.507 241 A N -0.214 122.580 122.820 -0.043 0.000 2.605 241 A HA 0.646 4.968 4.320 0.003 0.000 0.294 241 A C -0.753 176.899 177.584 0.114 0.000 1.062 241 A CA -0.420 51.635 52.037 0.029 0.000 0.682 241 A CB 0.471 19.491 19.000 0.033 0.000 1.278 241 A HN 0.828 nan 8.150 nan 0.000 0.410 242 I N -0.896 119.807 120.570 0.221 0.000 3.023 242 I HA 0.679 4.851 4.170 0.003 0.000 0.312 242 I C -0.276 176.138 176.117 0.495 0.000 1.056 242 I CA -1.283 60.213 61.300 0.327 0.000 1.033 242 I CB 0.996 39.099 38.000 0.172 0.000 1.233 242 I HN 0.439 nan 8.210 nan 0.000 0.462 243 I N 3.110 123.965 120.570 0.474 0.000 2.821 243 I HA -0.064 4.108 4.170 0.003 0.000 0.294 243 I C 0.866 177.069 176.117 0.143 0.000 1.210 243 I CA 0.727 62.177 61.300 0.250 0.000 1.430 243 I CB -0.846 37.235 38.000 0.135 0.000 1.356 243 I HN 0.681 nan 8.210 nan 0.000 0.563 244 H N 9.931 128.993 119.070 -0.012 0.000 2.897 244 H HA 0.042 4.600 4.556 0.003 0.000 0.347 244 H C -1.411 173.890 175.328 -0.046 0.000 1.068 244 H CA -0.935 55.100 56.048 -0.022 0.000 1.426 244 H CB 1.360 31.082 29.762 -0.067 0.000 1.410 244 H HN 0.343 nan 8.280 nan 0.000 0.597 245 P HA -0.129 nan 4.420 nan 0.000 0.222 245 P C 0.699 178.034 177.300 0.059 0.000 1.147 245 P CA 0.918 63.991 63.100 -0.044 0.000 0.790 245 P CB 0.494 32.128 31.700 -0.110 0.000 0.780 246 N N -0.375 118.470 118.700 0.241 0.000 2.331 246 N HA -0.079 4.663 4.740 0.003 0.000 0.180 246 N C 1.608 177.098 175.510 -0.033 0.000 1.019 246 N CA 0.585 53.688 53.050 0.089 0.000 0.881 246 N CB -0.858 37.657 38.487 0.046 0.000 0.972 246 N HN 0.159 nan 8.380 nan 0.000 0.435 247 L N 0.603 121.791 121.223 -0.060 0.000 2.298 247 L HA 0.167 4.509 4.340 0.003 0.000 0.209 247 L C 0.452 177.215 176.870 -0.179 0.000 1.084 247 L CA 0.596 55.318 54.840 -0.197 0.000 0.816 247 L CB -0.538 41.333 42.059 -0.314 0.000 0.967 247 L HN -0.024 nan 8.230 nan 0.000 0.460 248 Q N 0.938 120.679 119.800 -0.099 0.000 2.283 248 Q HA -0.032 4.310 4.340 0.003 0.000 0.301 248 Q C 0.131 176.080 176.000 -0.085 0.000 1.063 248 Q CA 1.228 56.986 55.803 -0.075 0.000 0.952 248 Q CB 0.002 28.722 28.738 -0.030 0.000 1.166 248 Q HN 0.406 nan 8.270 nan 0.000 0.381 249 D N 2.511 122.855 120.400 -0.094 0.000 3.079 249 D HA -0.168 4.474 4.640 0.003 0.000 0.214 249 D C -0.511 175.724 176.300 -0.109 0.000 1.145 249 D CA 1.034 54.982 54.000 -0.086 0.000 0.958 249 D CB -0.507 40.265 40.800 -0.048 0.000 1.117 249 D HN 0.660 nan 8.370 nan 0.000 0.416 250 Q N 0.332 120.036 119.800 -0.160 0.000 2.165 250 Q HA 0.145 4.487 4.340 0.003 0.000 0.245 250 Q C -0.581 175.272 176.000 -0.245 0.000 0.841 250 Q CA -0.110 55.596 55.803 -0.162 0.000 1.078 250 Q CB 0.244 28.887 28.738 -0.159 0.000 1.169 250 Q HN 0.401 nan 8.270 nan 0.000 0.475 251 D N -0.119 120.073 120.400 -0.346 0.000 2.515 251 D HA -0.116 4.526 4.640 0.003 0.000 0.232 251 D C 0.192 176.168 176.300 -0.541 0.000 1.157 251 D CA 0.762 54.386 54.000 -0.627 0.000 0.871 251 D CB 0.196 40.449 40.800 -0.912 0.000 1.200 251 D HN 0.196 nan 8.370 nan 0.000 0.466 252 W N -1.383 119.651 121.300 -0.443 0.000 1.450 252 W HA -0.298 4.364 4.660 0.004 0.000 0.235 252 W C 0.366 176.832 176.519 -0.088 0.000 0.963 252 W CA 0.280 57.321 57.345 -0.508 0.000 0.401 252 W CB -1.199 27.659 29.460 -1.003 0.000 1.965 252 W HN 0.229 nan 8.180 nan 0.000 1.331 253 K N 2.445 122.889 120.400 0.072 0.000 2.237 253 K HA 0.217 4.539 4.320 0.003 0.000 0.270 253 K C -1.746 174.846 176.600 -0.014 0.000 1.015 253 K CA -1.378 54.962 56.287 0.088 0.000 0.949 253 K CB -0.198 32.291 32.500 -0.018 0.000 0.976 253 K HN -0.170 nan 8.250 nan 0.000 0.472 254 P HA 0.087 nan 4.420 nan 0.000 0.271 254 P C -0.698 176.223 177.300 -0.630 0.000 1.216 254 P CA -0.368 62.353 63.100 -0.632 0.000 0.776 254 P CB 0.600 31.993 31.700 -0.512 0.000 0.881 255 L N 4.625 125.438 121.223 -0.684 0.000 2.349 255 L HA 0.400 4.743 4.340 0.003 0.000 0.278 255 L C -0.180 176.391 176.870 -0.499 0.000 0.996 255 L CA -0.505 54.015 54.840 -0.533 0.000 0.825 255 L CB 0.789 42.622 42.059 -0.377 0.000 1.243 255 L HN 0.378 nan 8.230 nan 0.000 0.412 256 H N 4.676 123.656 119.070 -0.149 0.000 2.483 256 H HA 0.346 4.904 4.556 0.003 0.000 0.338 256 H C -1.948 173.331 175.328 -0.083 0.000 1.152 256 H CA -2.108 53.876 56.048 -0.107 0.000 1.264 256 H CB 1.080 30.791 29.762 -0.085 0.000 1.510 256 H HN 0.411 nan 8.280 nan 0.000 0.530 257 P HA -0.161 nan 4.420 nan 0.000 0.218 257 P C 1.326 178.632 177.300 0.010 0.000 1.152 257 P CA 1.933 65.050 63.100 0.028 0.000 0.857 257 P CB 0.019 31.737 31.700 0.030 0.000 0.787 258 G N -1.971 106.836 108.800 0.011 0.000 3.088 258 G HA2 -0.023 3.939 3.960 0.003 0.000 0.212 258 G HA3 -0.023 3.939 3.960 0.003 0.000 0.212 258 G C -0.039 174.840 174.900 -0.035 0.000 1.173 258 G CA -0.051 45.044 45.100 -0.009 0.000 0.779 258 G HN 0.174 nan 8.290 nan 0.000 0.540 259 D N 1.219 121.589 120.400 -0.050 0.000 2.210 259 D HA 0.297 4.939 4.640 0.003 0.000 0.249 259 D C -2.162 174.034 176.300 -0.173 0.000 1.062 259 D CA -1.729 52.206 54.000 -0.107 0.000 0.891 259 D CB 1.839 42.571 40.800 -0.115 0.000 1.186 259 D HN 0.004 nan 8.370 nan 0.000 0.432 260 P HA -0.024 nan 4.420 nan 0.000 0.265 260 P C 0.016 177.093 177.300 -0.372 0.000 1.193 260 P CA 0.218 63.064 63.100 -0.424 0.000 0.765 260 P CB 1.032 32.178 31.700 -0.924 0.000 0.823 261 M N 2.093 121.530 119.600 -0.271 0.000 2.049 261 M HA 0.213 4.695 4.480 0.003 0.000 0.223 261 M C -0.816 175.181 176.300 -0.506 0.000 1.356 261 M CA 0.540 55.596 55.300 -0.405 0.000 1.017 261 M CB 0.838 33.223 32.600 -0.359 0.000 1.639 261 M HN 0.066 nan 8.290 nan 0.000 0.583 262 F N 0.786 120.804 119.950 0.114 0.000 2.603 262 F HA 0.683 5.213 4.527 0.003 0.000 0.317 262 F C -0.986 174.932 175.800 0.197 0.000 1.066 262 F CA -1.034 57.062 58.000 0.160 0.000 0.941 262 F CB 1.813 40.895 39.000 0.137 0.000 1.291 262 F HN -0.076 nan 8.300 nan 0.000 0.472 263 L N 1.522 122.972 121.223 0.378 0.000 2.436 263 L HA 0.685 5.027 4.340 0.003 0.000 0.268 263 L C -0.243 176.714 176.870 0.145 0.000 0.974 263 L CA -0.202 54.768 54.840 0.217 0.000 0.826 263 L CB 1.921 44.013 42.059 0.055 0.000 1.291 263 L HN 0.744 nan 8.230 nan 0.000 0.406 264 T N 1.228 115.845 114.554 0.104 0.000 2.874 264 T HA 0.349 4.701 4.350 0.003 0.000 0.281 264 T C 1.334 176.055 174.700 0.035 0.000 0.994 264 T CA -0.631 61.505 62.100 0.059 0.000 1.015 264 T CB 0.784 69.680 68.868 0.047 0.000 1.028 264 T HN 0.597 nan 8.240 nan 0.000 0.523 265 L N 0.589 121.824 121.223 0.020 0.000 2.447 265 L HA -0.056 4.286 4.340 0.003 0.000 0.225 265 L C 1.696 178.571 176.870 0.008 0.000 1.148 265 L CA 1.195 56.040 54.840 0.009 0.000 0.808 265 L CB -0.720 41.341 42.059 0.003 0.000 0.928 265 L HN 0.703 nan 8.230 nan 0.000 0.448 266 D N -0.572 119.837 120.400 0.015 0.000 2.183 266 D HA 0.026 4.668 4.640 0.003 0.000 0.205 266 D C 1.168 177.477 176.300 0.016 0.000 0.962 266 D CA 1.020 55.029 54.000 0.014 0.000 0.849 266 D CB 0.057 40.867 40.800 0.017 0.000 0.978 266 D HN 0.240 nan 8.370 nan 0.000 0.488 267 G N 0.331 109.144 108.800 0.022 0.000 2.574 267 G HA2 0.309 4.271 3.960 0.003 0.000 0.306 267 G HA3 0.309 4.271 3.960 0.003 0.000 0.306 267 G C -0.773 174.159 174.900 0.052 0.000 1.334 267 G CA -0.710 44.410 45.100 0.033 0.000 0.954 267 G HN -0.102 nan 8.290 nan 0.000 0.500 268 K N 1.988 122.423 120.400 0.058 0.000 2.401 268 K HA 0.222 4.544 4.320 0.003 0.000 0.278 268 K C -0.139 176.526 176.600 0.110 0.000 1.018 268 K CA 0.002 56.331 56.287 0.070 0.000 0.981 268 K CB 0.450 32.985 32.500 0.058 0.000 0.933 268 K HN 0.332 nan 8.250 nan 0.000 0.477 269 T N 5.169 119.793 114.554 0.118 0.000 2.780 269 T HA 0.307 4.659 4.350 0.003 0.000 0.294 269 T C 0.064 174.834 174.700 0.117 0.000 0.949 269 T CA -0.347 61.846 62.100 0.154 0.000 1.074 269 T CB 0.171 69.111 68.868 0.119 0.000 0.910 269 T HN 0.419 nan 8.240 nan 0.000 0.501 270 I N 7.525 128.192 120.570 0.162 0.000 2.306 270 I HA 0.295 4.467 4.170 0.003 0.000 0.288 270 I C -2.116 174.066 176.117 0.108 0.000 1.036 270 I CA -2.360 59.035 61.300 0.158 0.000 1.221 270 I CB 1.457 39.604 38.000 0.245 0.000 1.385 270 I HN 0.369 nan 8.210 nan 0.000 0.472 271 P HA 0.152 nan 4.420 nan 0.000 0.279 271 P C 0.482 177.794 177.300 0.021 0.000 1.276 271 P CA -0.641 62.455 63.100 -0.008 0.000 0.801 271 P CB 1.075 32.765 31.700 -0.016 0.000 1.127 272 L N 0.982 122.199 121.223 -0.011 0.000 1.976 272 L HA 0.150 4.492 4.340 0.003 0.000 0.209 272 L C 1.027 177.920 176.870 0.039 0.000 1.071 272 L CA 2.687 57.535 54.840 0.013 0.000 0.746 272 L CB -1.660 40.388 42.059 -0.020 0.000 0.890 272 L HN 0.742 nan 8.230 nan 0.000 0.432 273 G N -1.618 107.198 108.800 0.026 0.000 2.888 273 G HA2 0.332 4.294 3.960 0.003 0.000 0.441 273 G HA3 0.332 4.294 3.960 0.003 0.000 0.441 273 G C 0.465 175.384 174.900 0.033 0.000 1.461 273 G CA -0.193 44.925 45.100 0.030 0.000 0.897 273 G HN 1.835 nan 8.290 nan 0.000 0.547 274 G N -0.937 107.882 108.800 0.030 0.000 2.710 274 G HA2 0.375 4.337 3.960 0.003 0.000 0.668 274 G HA3 0.375 4.337 3.960 0.003 0.000 0.668 274 G C 0.200 175.118 174.900 0.029 0.000 1.320 274 G CA 0.707 45.826 45.100 0.032 0.000 0.860 274 G HN 2.386 nan 8.290 nan 0.000 0.538 275 D N -1.479 118.939 120.400 0.031 0.000 2.398 275 D HA 0.365 5.007 4.640 0.003 0.000 0.210 275 D C 1.171 177.491 176.300 0.035 0.000 1.094 275 D CA 0.943 54.961 54.000 0.029 0.000 0.839 275 D CB -0.644 40.172 40.800 0.025 0.000 0.963 275 D HN 1.421 nan 8.370 nan 0.000 0.506 276 C N -2.230 117.095 119.300 0.042 0.000 3.323 276 C HA 0.776 5.238 4.460 0.003 0.000 0.324 276 C C -0.087 174.935 174.990 0.054 0.000 1.428 276 C CA -0.770 58.280 59.018 0.053 0.000 1.368 276 C CB 1.176 28.952 27.740 0.060 0.000 1.731 276 C HN 0.025 nan 8.230 nan 0.000 0.455 277 T N 1.866 116.459 114.554 0.065 0.000 2.869 277 T HA 0.557 4.909 4.350 0.003 0.000 0.295 277 T C 0.342 175.002 174.700 -0.067 0.000 0.987 277 T CA 0.009 62.110 62.100 0.001 0.000 1.109 277 T CB 0.716 69.617 68.868 0.054 0.000 0.932 277 T HN 1.400 nan 8.240 nan 0.000 0.518 278 V N 1.281 121.089 119.914 -0.177 0.000 3.113 278 V HA 0.729 4.851 4.120 0.003 0.000 0.316 278 V C -1.706 174.204 176.094 -0.307 0.000 1.125 278 V CA -1.266 60.984 62.300 -0.084 0.000 1.026 278 V CB 1.516 33.369 31.823 0.050 0.000 1.080 278 V HN 0.739 nan 8.190 nan 0.000 0.444 279 Y N 1.953 122.300 120.300 0.079 0.000 2.376 279 Y HA 0.614 5.166 4.550 0.003 0.000 0.326 279 Y C -2.518 173.350 175.900 -0.054 0.000 0.970 279 Y CA -2.630 55.496 58.100 0.043 0.000 1.248 279 Y CB 1.887 40.498 38.460 0.252 0.000 1.117 279 Y HN 0.495 nan 8.280 nan 0.000 0.476 280 P HA 0.218 nan 4.420 nan 0.000 0.275 280 P C -0.623 176.428 177.300 -0.415 0.000 1.227 280 P CA -0.065 62.935 63.100 -0.166 0.000 0.781 280 P CB 1.955 33.372 31.700 -0.472 0.000 0.906 281 V N -0.632 119.041 119.914 -0.402 0.000 3.102 281 V HA 0.572 4.694 4.120 0.003 0.000 0.312 281 V C -0.235 175.619 176.094 -0.400 0.000 1.135 281 V CA -1.035 60.765 62.300 -0.834 0.000 1.022 281 V CB 1.131 32.154 31.823 -1.333 0.000 1.056 281 V HN 0.376 nan 8.190 nan 0.000 0.436 282 F N 0.124 119.801 119.950 -0.454 0.000 3.067 282 F HA -0.164 4.365 4.527 0.003 0.000 0.279 282 F C 0.492 176.231 175.800 -0.102 0.000 0.945 282 F CA 0.829 58.701 58.000 -0.214 0.000 0.948 282 F CB -1.876 37.095 39.000 -0.048 0.000 0.898 282 F HN 0.420 nan 8.300 nan 0.000 0.746 283 V N 1.594 121.472 119.914 -0.059 0.000 2.450 283 V HA 0.077 4.199 4.120 0.003 0.000 0.281 283 V C 1.326 177.440 176.094 0.033 0.000 1.019 283 V CA 0.388 62.663 62.300 -0.042 0.000 1.062 283 V CB 0.728 32.418 31.823 -0.222 0.000 0.979 283 V HN 0.661 nan 8.190 nan 0.000 0.477 284 N N 2.324 121.097 118.700 0.122 0.000 2.783 284 N HA -0.164 4.578 4.740 0.003 0.000 0.247 284 N C 0.006 175.650 175.510 0.223 0.000 1.089 284 N CA 0.983 54.159 53.050 0.210 0.000 0.690 284 N CB -0.615 37.976 38.487 0.173 0.000 0.991 284 N HN 0.969 nan 8.380 nan 0.000 0.552 285 E N 0.031 120.338 120.200 0.178 0.000 2.259 285 E HA 0.602 4.954 4.350 0.003 0.000 0.281 285 E C 1.139 177.828 176.600 0.149 0.000 1.037 285 E CA 0.340 56.769 56.400 0.049 0.000 0.854 285 E CB 0.750 30.313 29.700 -0.228 0.000 1.051 285 E HN 0.252 nan 8.360 nan 0.000 0.409 286 A N 4.884 127.750 122.820 0.077 0.000 1.902 286 A HA -0.113 4.209 4.320 0.003 0.000 0.217 286 A C 2.003 179.636 177.584 0.081 0.000 1.181 286 A CA 1.784 53.861 52.037 0.067 0.000 0.623 286 A CB -0.855 18.101 19.000 -0.073 0.000 0.818 286 A HN 0.764 nan 8.150 nan 0.000 0.443 287 A N -2.227 120.549 122.820 -0.074 0.000 2.239 287 A HA 0.119 4.441 4.320 0.003 0.000 0.209 287 A C 1.470 179.177 177.584 0.206 0.000 1.171 287 A CA 0.890 52.898 52.037 -0.048 0.000 0.768 287 A CB -0.485 18.385 19.000 -0.216 0.000 0.790 287 A HN 0.566 nan 8.150 nan 0.000 0.478 288 Y N -2.971 117.369 120.300 0.067 0.000 2.444 288 Y HA 0.176 4.728 4.550 0.004 0.000 0.249 288 Y C 1.420 177.397 175.900 0.128 0.000 1.134 288 Y CA -1.175 56.945 58.100 0.033 0.000 1.261 288 Y CB -0.864 37.558 38.460 -0.062 0.000 1.143 288 Y HN 0.390 nan 8.280 nan 0.000 0.523 289 Y N 1.351 121.775 120.300 0.206 0.000 2.151 289 Y HA -0.286 4.266 4.550 0.003 0.000 0.284 289 Y C 2.547 178.515 175.900 0.115 0.000 1.166 289 Y CA 2.101 60.311 58.100 0.183 0.000 1.163 289 Y CB -0.356 38.156 38.460 0.087 0.000 0.974 289 Y HN 0.287 nan 8.280 nan 0.000 0.511 290 E N 0.425 120.774 120.200 0.249 0.000 2.150 290 E HA -0.216 4.136 4.350 0.003 0.000 0.193 290 E C 1.647 178.301 176.600 0.090 0.000 0.985 290 E CA 1.161 57.647 56.400 0.145 0.000 0.814 290 E CB -0.121 29.658 29.700 0.131 0.000 0.752 290 E HN 0.230 nan 8.360 nan 0.000 0.466 291 K N 0.945 121.391 120.400 0.075 0.000 2.504 291 K HA -0.000 4.322 4.320 0.003 0.000 0.195 291 K C -0.325 176.247 176.600 -0.048 0.000 1.036 291 K CA 0.391 56.655 56.287 -0.038 0.000 0.984 291 K CB -0.011 32.378 32.500 -0.185 0.000 0.788 291 K HN 0.101 nan 8.250 nan 0.000 0.488 292 K N 1.196 121.606 120.400 0.017 0.000 4.387 292 K HA -0.220 4.102 4.320 0.003 0.000 0.290 292 K C -1.245 175.313 176.600 -0.071 0.000 0.936 292 K CA 0.756 57.045 56.287 0.003 0.000 0.890 292 K CB -1.719 30.774 32.500 -0.011 0.000 1.617 292 K HN 0.327 nan 8.250 nan 0.000 0.437 293 E N -0.455 119.697 120.200 -0.080 0.000 2.649 293 E HA 0.246 4.598 4.350 0.003 0.000 0.310 293 E C 0.488 176.956 176.600 -0.219 0.000 1.036 293 E CA 0.090 56.389 56.400 -0.169 0.000 0.772 293 E CB 1.281 30.879 29.700 -0.171 0.000 1.513 293 E HN 0.414 nan 8.360 nan 0.000 0.384 294 A N 3.348 125.862 122.820 -0.510 0.000 1.940 294 A HA 0.032 4.354 4.320 0.003 0.000 0.219 294 A C 0.494 178.045 177.584 -0.055 0.000 1.176 294 A CA 1.484 53.117 52.037 -0.673 0.000 0.631 294 A CB -0.447 18.062 19.000 -0.817 0.000 0.814 294 A HN 0.574 nan 8.150 nan 0.000 0.446 295 F N -5.743 114.112 119.950 -0.158 0.000 2.829 295 F HA 0.627 5.156 4.527 0.003 0.000 0.319 295 F C -0.743 175.028 175.800 -0.048 0.000 1.153 295 F CA -1.265 56.686 58.000 -0.082 0.000 0.912 295 F CB 0.451 39.357 39.000 -0.156 0.000 1.292 295 F HN 0.155 nan 8.300 nan 0.000 0.447 296 A N 1.835 124.726 122.820 0.118 0.000 2.305 296 A HA 0.744 5.066 4.320 0.003 0.000 0.322 296 A C -0.868 176.813 177.584 0.162 0.000 1.187 296 A CA -0.967 51.105 52.037 0.057 0.000 0.825 296 A CB 0.926 20.030 19.000 0.172 0.000 1.164 296 A HN 0.724 nan 8.150 nan 0.000 0.498 297 K N 1.344 121.809 120.400 0.108 0.000 2.201 297 K HA 0.496 4.818 4.320 0.003 0.000 0.278 297 K C 0.071 176.800 176.600 0.214 0.000 1.027 297 K CA -0.053 56.346 56.287 0.185 0.000 0.909 297 K CB 1.263 33.842 32.500 0.131 0.000 1.062 297 K HN 0.834 nan 8.250 nan 0.000 0.465 298 T N -1.136 113.583 114.554 0.275 0.000 2.924 298 T HA 0.485 4.837 4.350 0.003 0.000 0.291 298 T C -0.113 174.823 174.700 0.394 0.000 1.045 298 T CA -0.942 61.369 62.100 0.353 0.000 1.015 298 T CB 1.579 70.719 68.868 0.454 0.000 1.103 298 T HN 0.504 nan 8.240 nan 0.000 0.496 299 T N -0.345 114.401 114.554 0.319 0.000 2.895 299 T HA 0.561 4.913 4.350 0.003 0.000 0.283 299 T C -0.316 174.451 174.700 0.112 0.000 1.014 299 T CA -1.029 61.239 62.100 0.280 0.000 1.037 299 T CB 1.344 70.325 68.868 0.188 0.000 1.006 299 T HN 0.854 nan 8.240 nan 0.000 0.468 300 K N 2.887 123.231 120.400 -0.094 0.000 2.297 300 K HA 0.574 4.896 4.320 0.003 0.000 0.286 300 K C -0.517 175.942 176.600 -0.236 0.000 1.053 300 K CA -0.833 55.170 56.287 -0.474 0.000 0.940 300 K CB 0.205 32.218 32.500 -0.811 0.000 1.019 300 K HN 0.721 nan 8.250 nan 0.000 0.475 301 L N 1.038 122.124 121.223 -0.227 0.000 2.465 301 L HA 0.543 4.885 4.340 0.003 0.000 0.257 301 L C -1.358 175.451 176.870 -0.102 0.000 0.988 301 L CA -0.669 54.105 54.840 -0.111 0.000 0.827 301 L CB 2.263 44.299 42.059 -0.038 0.000 1.397 301 L HN 0.477 nan 8.230 nan 0.000 0.410 302 T N 3.944 118.460 114.554 -0.063 0.000 2.799 302 T HA 0.586 4.938 4.350 0.003 0.000 0.286 302 T C -0.006 174.679 174.700 -0.025 0.000 0.973 302 T CA -0.304 61.768 62.100 -0.047 0.000 1.035 302 T CB 1.120 69.966 68.868 -0.036 0.000 0.932 302 T HN 0.386 nan 8.240 nan 0.000 0.469 303 L N 3.688 124.901 121.223 -0.017 0.000 2.334 303 L HA 0.522 4.864 4.340 0.003 0.000 0.273 303 L C 0.189 177.050 176.870 -0.014 0.000 1.013 303 L CA -1.032 53.801 54.840 -0.011 0.000 0.816 303 L CB 1.482 43.538 42.059 -0.006 0.000 1.278 303 L HN 0.535 nan 8.230 nan 0.000 0.431 304 N N 1.428 120.118 118.700 -0.018 0.000 2.405 304 N HA 0.604 5.346 4.740 0.003 0.000 0.299 304 N C -0.831 174.661 175.510 -0.030 0.000 1.075 304 N CA -0.338 52.698 53.050 -0.024 0.000 0.884 304 N CB 2.418 40.894 38.487 -0.017 0.000 1.194 304 N HN 0.617 nan 8.380 nan 0.000 0.491 305 A N 1.949 124.744 122.820 -0.042 0.000 2.318 305 A HA 0.446 4.768 4.320 0.003 0.000 0.324 305 A C -0.001 177.573 177.584 -0.017 0.000 1.170 305 A CA -0.678 51.337 52.037 -0.038 0.000 0.810 305 A CB 0.883 19.843 19.000 -0.066 0.000 1.198 305 A HN 0.553 nan 8.150 nan 0.000 0.484 306 K N 1.222 121.625 120.400 0.005 0.000 2.276 306 K HA 0.338 4.660 4.320 0.003 0.000 0.259 306 K C 0.662 177.291 176.600 0.049 0.000 1.001 306 K CA 0.047 56.349 56.287 0.025 0.000 0.927 306 K CB 0.477 32.997 32.500 0.034 0.000 0.969 306 K HN 0.796 nan 8.250 nan 0.000 0.490 307 S N 1.034 116.772 115.700 0.064 0.000 2.580 307 S HA 0.341 4.813 4.470 0.003 0.000 0.266 307 S C 0.174 174.861 174.600 0.146 0.000 1.354 307 S CA -0.639 57.625 58.200 0.107 0.000 1.008 307 S CB -0.136 63.118 63.200 0.089 0.000 0.898 307 S HN 0.521 nan 8.310 nan 0.000 0.555 308 I N -2.307 118.399 120.570 0.227 0.000 2.918 308 I HA 0.903 5.075 4.170 0.003 0.000 0.301 308 I C -1.071 175.248 176.117 0.337 0.000 1.312 308 I CA -1.299 60.175 61.300 0.289 0.000 1.007 308 I CB 2.304 40.517 38.000 0.354 0.000 1.281 308 I HN 0.873 nan 8.210 nan 0.000 0.440 309 R N 2.950 123.604 120.500 0.256 0.000 2.664 309 R HA 0.950 5.292 4.340 0.003 0.000 0.266 309 R C -1.719 174.492 176.300 -0.148 0.000 1.046 309 R CA -0.389 55.739 56.100 0.045 0.000 0.885 309 R CB 1.302 31.598 30.300 -0.007 0.000 1.254 309 R HN 0.983 nan 8.270 nan 0.000 0.465 310 C N 0.000 118.978 119.300 -0.537 0.000 2.653 310 C HA 0.000 4.462 4.460 0.003 0.000 0.325 310 C CA 0.000 58.776 59.018 -0.403 0.000 1.963 310 C CB 0.000 27.678 27.740 -0.103 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568