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 3nvn_1_A DATA FIRST_RESID 15 DATA SEQUENCE SIEWHKFETS EEIISTYLID DVLYTGVNGA VYTFSNNELN KTGLTNNNNY DATA SEQUENCE ITTSIKVEDT LVcGTNNGNP KcWKIDGSED PKYRGRGYAP YQNSKVTIIS DATA SEQUENCE HNEcVLSDIN ISKEGIKRWR RFDGPcGYDL YTADNVIPKD GVRGAFVDKD DATA SEQUENCE GTYDKVYILF TDTIDTKRIV KIPYIAQMcL NDEGGPSSLS SHRWSTFLKV DATA SEQUENCE ELEcDIDGRS YRQIIHSKAI KTDNDTILYV FFDSPYSKSA LcTYSMNAIK DATA SEQUENCE HSFSTSKLGG YTKQLPSPAP GIcLPAGKVV PHTTFDIIEQ YNELDDIIKP DATA SEQUENCE LSQPIFEGPS GVKWFDIKEK ENEHREYRIY FIKENTIYSF DTKSKQTRSA DATA SEQUENCE QVDARLFSVM VTSKPLFIAD IGIGVGIPRM KKI 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.545 174.600 -0.092 0.000 1.055 15 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 15 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 16 I N 3.522 124.012 120.570 -0.134 0.000 2.312 16 I HA 0.510 4.680 4.170 0.000 0.000 0.290 16 I C -0.436 175.540 176.117 -0.234 0.000 1.008 16 I CA -0.045 61.104 61.300 -0.252 0.000 1.226 16 I CB 1.236 39.005 38.000 -0.384 0.000 1.371 16 I HN 0.621 nan 8.210 nan 0.000 0.468 17 E N 7.709 127.789 120.200 -0.199 0.000 2.046 17 E HA 0.152 4.503 4.350 0.000 0.000 0.279 17 E C -1.498 175.067 176.600 -0.059 0.000 0.989 17 E CA -0.618 55.737 56.400 -0.075 0.000 0.798 17 E CB 0.565 30.289 29.700 0.040 0.000 1.086 17 E HN 0.532 nan 8.360 nan 0.000 0.399 18 W N 3.282 124.570 121.300 -0.019 0.000 2.335 18 W HA 0.163 4.823 4.660 0.000 0.000 0.306 18 W C -0.139 176.342 176.519 -0.064 0.000 1.216 18 W CA -0.601 56.723 57.345 -0.035 0.000 1.237 18 W CB 0.744 30.144 29.460 -0.099 0.000 1.243 18 W HN 0.575 nan 8.180 nan 0.000 0.493 19 H N 2.994 122.123 119.070 0.099 0.000 2.680 19 H HA 0.200 4.756 4.556 0.000 0.000 0.260 19 H C 0.056 175.317 175.328 -0.112 0.000 1.328 19 H CA -0.670 55.385 56.048 0.012 0.000 1.269 19 H CB 0.130 29.893 29.762 0.003 0.000 1.446 19 H HN 0.134 nan 8.280 nan 0.000 0.527 20 K N 1.929 122.313 120.400 -0.026 0.000 2.355 20 K HA 0.090 4.411 4.320 0.000 0.000 0.270 20 K C -0.164 176.360 176.600 -0.126 0.000 1.003 20 K CA -0.085 56.087 56.287 -0.192 0.000 0.957 20 K CB 0.576 32.996 32.500 -0.132 0.000 0.939 20 K HN 0.189 nan 8.250 nan 0.000 0.482 21 F N 1.052 120.970 119.950 -0.054 0.000 2.299 21 F HA 0.011 4.538 4.527 0.000 0.000 0.293 21 F C 1.975 177.783 175.800 0.014 0.000 1.252 21 F CA -0.436 57.542 58.000 -0.037 0.000 1.160 21 F CB 0.120 39.046 39.000 -0.123 0.000 1.405 21 F HN 0.583 nan 8.300 nan 0.000 0.517 22 E N -0.658 119.716 120.200 0.291 0.000 2.152 22 E HA -0.030 4.320 4.350 0.000 0.000 0.192 22 E C 0.375 177.045 176.600 0.115 0.000 0.983 22 E CA 1.020 57.515 56.400 0.157 0.000 0.818 22 E CB 0.146 29.924 29.700 0.131 0.000 0.758 22 E HN 0.536 nan 8.360 nan 0.000 0.467 23 T N -2.109 112.530 114.554 0.142 0.000 2.821 23 T HA 0.351 4.701 4.350 0.000 0.000 0.306 23 T C -1.011 173.763 174.700 0.123 0.000 1.313 23 T CA -0.671 61.483 62.100 0.090 0.000 1.012 23 T CB 1.340 70.238 68.868 0.051 0.000 1.298 23 T HN -0.118 nan 8.240 nan 0.000 0.502 24 S N 2.458 118.204 115.700 0.078 0.000 2.537 24 S HA 0.269 4.739 4.470 0.000 0.000 0.286 24 S C -0.196 174.443 174.600 0.066 0.000 1.299 24 S CA -0.150 58.103 58.200 0.089 0.000 1.067 24 S CB 0.027 63.248 63.200 0.035 0.000 0.864 24 S HN 0.511 nan 8.310 nan 0.000 0.494 25 E N 2.435 122.683 120.200 0.080 0.000 2.235 25 E HA 0.276 4.626 4.350 0.000 0.000 0.265 25 E C -0.579 176.020 176.600 -0.001 0.000 0.940 25 E CA -0.617 55.756 56.400 -0.044 0.000 0.819 25 E CB 1.195 30.692 29.700 -0.338 0.000 1.206 25 E HN 0.591 nan 8.360 nan 0.000 0.409 26 E N 1.660 121.856 120.200 -0.008 0.000 2.046 26 E HA 0.269 4.619 4.350 0.000 0.000 0.279 26 E C -0.307 176.274 176.600 -0.031 0.000 0.989 26 E CA -0.257 56.161 56.400 0.030 0.000 0.798 26 E CB 0.648 30.411 29.700 0.104 0.000 1.086 26 E HN 0.261 nan 8.360 nan 0.000 0.399 27 I N 4.019 124.517 120.570 -0.121 0.000 2.416 27 I HA 0.004 4.175 4.170 0.000 0.000 0.288 27 I C 0.772 176.586 176.117 -0.505 0.000 1.051 27 I CA 0.098 61.161 61.300 -0.395 0.000 1.375 27 I CB 0.565 38.160 38.000 -0.675 0.000 1.407 27 I HN 0.559 nan 8.210 nan 0.000 0.516 28 I N 3.534 123.893 120.570 -0.351 0.000 3.300 28 I HA 0.065 4.235 4.170 0.000 0.000 0.279 28 I C 0.716 176.817 176.117 -0.027 0.000 1.172 28 I CA 0.737 61.987 61.300 -0.084 0.000 1.431 28 I CB 0.205 38.291 38.000 0.143 0.000 1.240 28 I HN 0.715 nan 8.210 nan 0.000 0.453 29 S N -0.761 114.871 115.700 -0.113 0.000 2.565 29 S HA 0.739 5.209 4.470 0.000 0.000 0.269 29 S C -0.559 174.060 174.600 0.033 0.000 1.153 29 S CA -0.374 57.896 58.200 0.116 0.000 0.835 29 S CB 1.566 64.955 63.200 0.314 0.000 1.122 29 S HN 0.126 nan 8.310 nan 0.000 0.462 30 T N 0.161 114.702 114.554 -0.021 0.000 2.916 30 T HA 0.771 5.121 4.350 0.000 0.000 0.298 30 T C -1.547 173.062 174.700 -0.152 0.000 1.031 30 T CA -0.489 61.600 62.100 -0.018 0.000 0.993 30 T CB 0.847 69.655 68.868 -0.100 0.000 1.045 30 T HN 0.703 nan 8.240 nan 0.000 0.454 31 Y N 0.541 121.009 120.300 0.279 0.000 2.615 31 Y HA 0.734 5.284 4.550 0.000 0.000 0.341 31 Y C -0.738 175.350 175.900 0.313 0.000 1.089 31 Y CA -1.489 56.785 58.100 0.291 0.000 1.049 31 Y CB 2.219 40.818 38.460 0.233 0.000 1.296 31 Y HN 0.657 nan 8.280 nan 0.000 0.470 32 L N 2.244 123.734 121.223 0.445 0.000 2.409 32 L HA 0.465 4.806 4.340 0.000 0.000 0.272 32 L C -0.871 176.185 176.870 0.309 0.000 0.980 32 L CA -0.219 54.834 54.840 0.355 0.000 0.826 32 L CB 1.695 43.900 42.059 0.244 0.000 1.268 32 L HN 0.653 nan 8.230 nan 0.000 0.407 33 I N 0.369 121.131 120.570 0.319 0.000 4.274 33 I HA 0.151 4.321 4.170 0.000 0.000 0.246 33 I C 0.295 176.526 176.117 0.191 0.000 1.052 33 I CA 0.188 61.619 61.300 0.219 0.000 1.840 33 I CB 0.250 38.343 38.000 0.155 0.000 1.576 33 I HN 0.396 nan 8.210 nan 0.000 0.451 34 D N 2.037 122.565 120.400 0.213 0.000 3.168 34 D HA 0.138 4.779 4.640 0.000 0.000 0.255 34 D C -0.588 175.787 176.300 0.125 0.000 1.314 34 D CA 0.234 54.322 54.000 0.146 0.000 0.900 34 D CB -0.037 40.841 40.800 0.131 0.000 1.072 34 D HN 0.250 nan 8.370 nan 0.000 0.487 35 D N -0.360 120.118 120.400 0.130 0.000 3.059 35 D HA -0.150 4.490 4.640 0.000 0.000 0.220 35 D C -0.269 176.082 176.300 0.086 0.000 1.169 35 D CA 0.568 54.627 54.000 0.098 0.000 0.902 35 D CB -0.872 39.965 40.800 0.061 0.000 1.116 35 D HN 0.200 nan 8.370 nan 0.000 0.417 36 V N 1.270 121.261 119.914 0.128 0.000 2.398 36 V HA 0.389 4.509 4.120 0.000 0.000 0.286 36 V C 0.474 176.613 176.094 0.076 0.000 1.026 36 V CA -0.901 61.414 62.300 0.026 0.000 0.868 36 V CB 1.882 33.658 31.823 -0.079 0.000 0.982 36 V HN 0.097 nan 8.190 nan 0.000 0.443 37 L N 6.231 127.481 121.223 0.046 0.000 2.278 37 L HA 0.433 4.773 4.340 0.000 0.000 0.287 37 L C -1.033 175.868 176.870 0.052 0.000 1.072 37 L CA 0.353 55.275 54.840 0.136 0.000 0.819 37 L CB 0.157 42.305 42.059 0.148 0.000 1.176 37 L HN 0.564 nan 8.230 nan 0.000 0.435 38 Y N 3.499 123.931 120.300 0.220 0.000 2.417 38 Y HA 0.385 4.936 4.550 0.000 0.000 0.336 38 Y C 0.384 176.429 175.900 0.241 0.000 0.961 38 Y CA -0.563 57.679 58.100 0.237 0.000 1.215 38 Y CB 1.284 39.894 38.460 0.249 0.000 1.120 38 Y HN 0.489 nan 8.280 nan 0.000 0.499 39 T N 3.128 117.873 114.554 0.319 0.000 2.743 39 T HA 0.415 4.765 4.350 0.000 0.000 0.292 39 T C 0.439 175.278 174.700 0.232 0.000 0.972 39 T CA -0.743 61.490 62.100 0.223 0.000 0.967 39 T CB 0.777 69.744 68.868 0.165 0.000 0.926 39 T HN 0.837 nan 8.240 nan 0.000 0.459 40 G N 1.978 110.883 108.800 0.175 0.000 2.338 40 G HA2 0.576 4.536 3.960 0.000 0.000 0.298 40 G HA3 0.576 4.536 3.960 0.000 0.000 0.298 40 G C -0.565 174.372 174.900 0.060 0.000 1.140 40 G CA -0.320 44.875 45.100 0.159 0.000 0.860 40 G HN 0.647 nan 8.290 nan 0.000 0.470 41 V N 2.184 122.134 119.914 0.060 0.000 3.182 41 V HA 0.565 4.685 4.120 0.000 0.000 0.311 41 V C -0.325 175.772 176.094 0.005 0.000 1.221 41 V CA -1.359 60.946 62.300 0.007 0.000 1.060 41 V CB 2.221 34.030 31.823 -0.023 0.000 1.164 41 V HN 0.673 nan 8.190 nan 0.000 0.466 42 N N 1.355 120.036 118.700 -0.032 0.000 2.421 42 N HA 0.391 5.131 4.740 0.000 0.000 0.260 42 N C 0.533 175.921 175.510 -0.203 0.000 1.173 42 N CA 1.285 54.221 53.050 -0.190 0.000 0.960 42 N CB 0.179 38.537 38.487 -0.216 0.000 1.273 42 N HN 1.246 nan 8.380 nan 0.000 0.497 43 G N 1.329 110.009 108.800 -0.199 0.000 2.278 43 G HA2 0.007 3.968 3.960 0.000 0.000 0.210 43 G HA3 0.007 3.968 3.960 0.000 0.000 0.210 43 G C 0.035 174.811 174.900 -0.206 0.000 1.000 43 G CA 0.150 45.130 45.100 -0.200 0.000 0.635 43 G HN 1.015 nan 8.290 nan 0.000 0.495 44 A N -1.682 121.036 122.820 -0.169 0.000 2.529 44 A HA 0.999 5.319 4.320 0.000 0.000 0.296 44 A C -1.305 176.205 177.584 -0.124 0.000 1.205 44 A CA 0.094 52.006 52.037 -0.207 0.000 0.671 44 A CB 1.633 20.446 19.000 -0.311 0.000 1.301 44 A HN 1.785 nan 8.150 nan 0.000 0.450 45 V N -0.143 119.675 119.914 -0.161 0.000 2.733 45 V HA 0.680 4.800 4.120 0.000 0.000 0.306 45 V C -2.111 173.942 176.094 -0.068 0.000 1.084 45 V CA -0.535 61.768 62.300 0.005 0.000 0.905 45 V CB 1.527 33.416 31.823 0.110 0.000 1.010 45 V HN 0.797 nan 8.190 nan 0.000 0.424 46 Y N 3.291 123.621 120.300 0.050 0.000 2.419 46 Y HA 0.768 5.318 4.550 0.000 0.000 0.328 46 Y C 0.840 176.782 175.900 0.070 0.000 1.162 46 Y CA -0.273 57.871 58.100 0.075 0.000 1.174 46 Y CB 2.178 40.720 38.460 0.136 0.000 1.228 46 Y HN 0.747 nan 8.280 nan 0.000 0.473 47 T N -0.551 114.111 114.554 0.180 0.000 2.887 47 T HA 0.688 5.038 4.350 0.000 0.000 0.288 47 T C -1.470 173.292 174.700 0.103 0.000 1.021 47 T CA -0.728 61.348 62.100 -0.041 0.000 1.000 47 T CB 1.475 70.213 68.868 -0.217 0.000 1.034 47 T HN 0.422 nan 8.240 nan 0.000 0.467 48 F N 2.521 122.384 119.950 -0.145 0.000 2.562 48 F HA 0.639 5.166 4.527 0.000 0.000 0.319 48 F C -0.759 174.970 175.800 -0.117 0.000 1.154 48 F CA -0.073 57.866 58.000 -0.102 0.000 0.931 48 F CB 1.775 40.718 39.000 -0.096 0.000 1.198 48 F HN 1.061 nan 8.300 nan 0.000 0.444 49 S N 4.365 119.643 115.700 -0.703 0.000 2.548 49 S HA 0.359 4.829 4.470 0.000 0.000 0.278 49 S C -1.022 173.272 174.600 -0.510 0.000 1.150 49 S CA -1.063 56.852 58.200 -0.474 0.000 0.907 49 S CB 1.523 64.589 63.200 -0.223 0.000 1.108 49 S HN 0.724 nan 8.310 nan 0.000 0.459 50 N N 1.592 120.069 118.700 -0.371 0.000 2.740 50 N HA -0.202 4.539 4.740 0.000 0.000 0.248 50 N C 0.371 175.701 175.510 -0.300 0.000 1.062 50 N CA 1.220 54.120 53.050 -0.251 0.000 0.704 50 N CB -1.611 36.781 38.487 -0.158 0.000 0.968 50 N HN 1.072 nan 8.380 nan 0.000 0.547 51 N N -1.009 117.391 118.700 -0.500 0.000 2.815 51 N HA -0.246 4.494 4.740 0.000 0.000 0.247 51 N C -0.719 174.662 175.510 -0.215 0.000 1.030 51 N CA 2.101 54.969 53.050 -0.304 0.000 0.881 51 N CB -0.343 38.174 38.487 0.049 0.000 1.134 51 N HN 0.815 nan 8.380 nan 0.000 0.582 52 E N 0.088 120.044 120.200 -0.406 0.000 2.179 52 E HA 0.402 4.752 4.350 0.000 0.000 0.275 52 E C -0.591 175.949 176.600 -0.099 0.000 0.945 52 E CA -0.798 55.529 56.400 -0.122 0.000 0.792 52 E CB 1.957 31.605 29.700 -0.087 0.000 1.125 52 E HN 0.230 nan 8.360 nan 0.000 0.397 53 L N 3.191 124.524 121.223 0.183 0.000 2.272 53 L HA 0.365 4.705 4.340 0.000 0.000 0.289 53 L C -1.036 175.962 176.870 0.213 0.000 1.032 53 L CA -0.718 54.307 54.840 0.310 0.000 0.810 53 L CB 1.009 43.334 42.059 0.443 0.000 1.205 53 L HN 0.545 nan 8.230 nan 0.000 0.422 54 N N 4.192 122.994 118.700 0.170 0.000 2.314 54 N HA 0.439 5.179 4.740 0.000 0.000 0.304 54 N C -1.131 174.425 175.510 0.078 0.000 1.073 54 N CA -0.545 52.561 53.050 0.094 0.000 0.822 54 N CB 2.218 40.721 38.487 0.028 0.000 1.280 54 N HN 0.344 nan 8.380 nan 0.000 0.489 55 K N 0.715 121.101 120.400 -0.024 0.000 2.427 55 K HA 0.469 4.789 4.320 0.000 0.000 0.252 55 K C -1.326 175.151 176.600 -0.205 0.000 0.931 55 K CA -0.407 55.736 56.287 -0.239 0.000 0.793 55 K CB 1.257 33.506 32.500 -0.418 0.000 1.211 55 K HN 0.678 nan 8.250 nan 0.000 0.426 56 T N 0.245 114.658 114.554 -0.236 0.000 2.864 56 T HA 0.520 4.870 4.350 0.000 0.000 0.299 56 T C 0.173 174.737 174.700 -0.227 0.000 1.011 56 T CA -0.701 61.295 62.100 -0.172 0.000 0.975 56 T CB 1.125 69.936 68.868 -0.096 0.000 0.962 56 T HN 0.528 nan 8.240 nan 0.000 0.448 57 G N 3.830 112.499 108.800 -0.220 0.000 2.403 57 G HA2 0.580 4.541 3.960 0.000 0.000 0.259 57 G HA3 0.580 4.541 3.960 0.000 0.000 0.259 57 G C -0.322 174.422 174.900 -0.259 0.000 1.244 57 G CA -0.711 44.248 45.100 -0.236 0.000 0.849 57 G HN 0.847 nan 8.290 nan 0.000 0.532 58 L N 0.420 121.450 121.223 -0.321 0.000 2.391 58 L HA 0.506 4.846 4.340 0.000 0.000 0.266 58 L C 1.189 177.819 176.870 -0.401 0.000 1.035 58 L CA -1.091 53.464 54.840 -0.475 0.000 0.877 58 L CB 1.148 42.785 42.059 -0.703 0.000 1.504 58 L HN 0.498 nan 8.230 nan 0.000 0.503 59 T N 0.576 114.842 114.554 -0.480 0.000 2.695 59 T HA -0.066 4.284 4.350 0.000 0.000 0.264 59 T C 0.020 174.592 174.700 -0.213 0.000 0.993 59 T CA -0.061 61.873 62.100 -0.277 0.000 1.248 59 T CB -0.985 67.765 68.868 -0.197 0.000 0.946 59 T HN 0.482 nan 8.240 nan 0.000 0.526 60 N N 4.765 123.365 118.700 -0.168 0.000 2.402 60 N HA 0.303 5.043 4.740 0.000 0.000 0.252 60 N C 0.255 175.700 175.510 -0.108 0.000 1.118 60 N CA -0.278 52.685 53.050 -0.144 0.000 0.945 60 N CB 0.353 38.764 38.487 -0.126 0.000 1.147 60 N HN 0.887 nan 8.380 nan 0.000 0.495 61 N N 2.096 120.725 118.700 -0.118 0.000 2.714 61 N HA 0.155 4.895 4.740 0.000 0.000 0.312 61 N C -1.016 174.419 175.510 -0.124 0.000 1.297 61 N CA -0.345 52.653 53.050 -0.086 0.000 1.582 61 N CB 0.292 38.750 38.487 -0.047 0.000 0.778 61 N HN 0.132 nan 8.380 nan 0.000 1.341 62 N N -0.053 118.568 118.700 -0.132 0.000 2.588 62 N HA 0.213 4.953 4.740 0.000 0.000 0.298 62 N C -1.406 173.933 175.510 -0.286 0.000 1.718 62 N CA -0.208 52.711 53.050 -0.218 0.000 0.888 62 N CB 0.250 38.747 38.487 0.016 0.000 1.389 62 N HN 0.362 nan 8.380 nan 0.000 0.491 63 N N 0.802 119.320 118.700 -0.303 0.000 2.558 63 N HA 0.101 4.842 4.740 0.000 0.000 0.233 63 N C -1.274 174.093 175.510 -0.238 0.000 1.038 63 N CA -0.139 52.828 53.050 -0.137 0.000 0.934 63 N CB 0.079 38.532 38.487 -0.056 0.000 1.175 63 N HN 0.035 nan 8.380 nan 0.000 0.512 64 Y N 3.398 123.760 120.300 0.103 0.000 2.404 64 Y HA 0.327 4.877 4.550 0.000 0.000 0.344 64 Y C 0.111 176.093 175.900 0.136 0.000 0.995 64 Y CA -0.808 57.352 58.100 0.099 0.000 1.201 64 Y CB 0.533 39.052 38.460 0.098 0.000 1.151 64 Y HN 0.360 nan 8.280 nan 0.000 0.517 65 I N 3.459 124.169 120.570 0.234 0.000 2.347 65 I HA 0.023 4.193 4.170 0.000 0.000 0.294 65 I C 1.289 177.567 176.117 0.269 0.000 1.090 65 I CA 0.207 61.652 61.300 0.243 0.000 1.314 65 I CB 0.508 38.624 38.000 0.193 0.000 1.423 65 I HN 0.741 nan 8.210 nan 0.000 0.503 66 T N -0.113 114.611 114.554 0.283 0.000 3.037 66 T HA 0.137 4.487 4.350 0.000 0.000 0.251 66 T C 0.740 175.686 174.700 0.411 0.000 1.079 66 T CA 0.411 62.702 62.100 0.318 0.000 1.067 66 T CB -0.029 69.000 68.868 0.267 0.000 0.948 66 T HN 0.549 nan 8.240 nan 0.000 0.496 67 T N -0.420 114.313 114.554 0.298 0.000 2.912 67 T HA 0.649 4.999 4.350 0.000 0.000 0.299 67 T C -1.446 173.205 174.700 -0.081 0.000 1.052 67 T CA -0.591 61.581 62.100 0.121 0.000 0.996 67 T CB 2.152 71.067 68.868 0.078 0.000 1.070 67 T HN -0.043 nan 8.240 nan 0.000 0.465 68 S N 3.775 119.130 115.700 -0.574 0.000 2.620 68 S HA 0.539 5.009 4.470 0.000 0.000 0.244 68 S C -0.301 173.943 174.600 -0.594 0.000 1.192 68 S CA -0.836 57.104 58.200 -0.433 0.000 1.148 68 S CB 0.172 63.238 63.200 -0.224 0.000 1.106 68 S HN 0.843 nan 8.310 nan 0.000 0.474 69 I N -0.146 120.223 120.570 -0.335 0.000 3.170 69 I HA 0.774 4.944 4.170 0.000 0.000 0.312 69 I C -0.650 175.385 176.117 -0.136 0.000 1.085 69 I CA -1.539 59.631 61.300 -0.217 0.000 0.999 69 I CB 1.627 39.570 38.000 -0.095 0.000 1.233 69 I HN 0.338 nan 8.210 nan 0.000 0.467 70 K N 2.323 122.686 120.400 -0.062 0.000 2.464 70 K HA 0.551 4.871 4.320 0.000 0.000 0.252 70 K C -0.388 176.219 176.600 0.013 0.000 1.000 70 K CA -0.526 55.744 56.287 -0.028 0.000 0.951 70 K CB 0.571 33.068 32.500 -0.006 0.000 1.183 70 K HN 0.613 nan 8.250 nan 0.000 0.445 71 V N 0.981 120.905 119.914 0.017 0.000 5.985 71 V HA 0.333 4.453 4.120 0.000 0.000 0.167 71 V C 1.416 177.522 176.094 0.019 0.000 1.424 71 V CA 0.237 62.559 62.300 0.037 0.000 1.184 71 V CB -0.182 31.676 31.823 0.057 0.000 1.929 71 V HN 0.689 nan 8.190 nan 0.000 0.348 72 E N 0.642 120.849 120.200 0.011 0.000 2.435 72 E HA 0.058 4.408 4.350 0.000 0.000 0.195 72 E C -0.028 176.571 176.600 -0.002 0.000 1.029 72 E CA 0.736 57.138 56.400 0.003 0.000 0.865 72 E CB 0.109 29.806 29.700 -0.004 0.000 0.833 72 E HN 0.748 nan 8.360 nan 0.000 0.510 73 D N -0.230 120.167 120.400 -0.006 0.000 2.639 73 D HA 0.161 4.801 4.640 0.000 0.000 0.271 73 D C -1.069 175.223 176.300 -0.014 0.000 1.254 73 D CA -0.477 53.520 54.000 -0.005 0.000 0.810 73 D CB 2.038 42.831 40.800 -0.011 0.000 1.351 73 D HN -0.192 nan 8.370 nan 0.000 0.427 74 T N 1.366 115.913 114.554 -0.011 0.000 2.799 74 T HA 0.320 4.671 4.350 0.000 0.000 0.296 74 T C 0.125 174.798 174.700 -0.046 0.000 0.947 74 T CA -0.048 62.022 62.100 -0.051 0.000 1.141 74 T CB 0.065 68.919 68.868 -0.023 0.000 0.891 74 T HN 0.174 nan 8.240 nan 0.000 0.533 75 L N 5.618 126.799 121.223 -0.071 0.000 2.341 75 L HA 0.708 5.048 4.340 0.000 0.000 0.278 75 L C -1.027 175.823 176.870 -0.033 0.000 1.005 75 L CA -0.550 54.264 54.840 -0.042 0.000 0.818 75 L CB 1.655 43.688 42.059 -0.042 0.000 1.259 75 L HN 0.415 nan 8.230 nan 0.000 0.418 76 V N 4.176 124.116 119.914 0.043 0.000 2.487 76 V HA 0.535 4.655 4.120 0.000 0.000 0.298 76 V C -0.591 175.612 176.094 0.181 0.000 1.028 76 V CA -0.508 61.859 62.300 0.111 0.000 0.860 76 V CB 1.450 33.379 31.823 0.178 0.000 0.991 76 V HN 0.923 nan 8.190 nan 0.000 0.427 77 c N 3.173 121.862 118.600 0.149 0.000 2.614 77 c HA 1.017 5.587 4.570 0.000 0.000 0.320 77 c C 0.763 174.988 174.090 0.226 0.000 1.200 77 c CA -0.601 55.781 56.329 0.087 0.000 1.700 77 c CB 1.252 43.776 42.510 0.025 0.000 2.275 77 c HN 1.099 nan 8.230 nan 0.000 0.492 78 G N -0.019 108.924 108.800 0.239 0.000 2.680 78 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 78 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 78 G C 0.537 175.556 174.900 0.198 0.000 1.355 78 G CA 0.419 45.723 45.100 0.340 0.000 0.903 78 G HN 0.793 nan 8.290 nan 0.000 0.474 79 T N -1.622 113.063 114.554 0.219 0.000 3.023 79 T HA 0.056 4.406 4.350 0.000 0.000 0.266 79 T C 1.177 175.970 174.700 0.154 0.000 1.093 79 T CA 1.130 63.325 62.100 0.159 0.000 1.129 79 T CB -0.403 68.613 68.868 0.247 0.000 0.899 79 T HN 0.685 nan 8.240 nan 0.000 0.491 80 N N 1.764 120.588 118.700 0.207 0.000 2.615 80 N HA -0.215 4.526 4.740 0.000 0.000 0.167 80 N C -0.675 174.919 175.510 0.140 0.000 0.858 80 N CA 1.337 54.498 53.050 0.185 0.000 0.890 80 N CB -1.312 37.281 38.487 0.178 0.000 0.837 80 N HN 0.622 nan 8.380 nan 0.000 0.671 81 N N 1.163 119.935 118.700 0.121 0.000 2.994 81 N HA 0.366 5.106 4.740 0.000 0.000 0.306 81 N C 0.709 176.297 175.510 0.131 0.000 1.348 81 N CA 0.501 53.618 53.050 0.112 0.000 1.109 81 N CB 0.095 38.630 38.487 0.080 0.000 1.415 81 N HN 0.745 nan 8.380 nan 0.000 0.529 82 G N 1.052 109.952 108.800 0.168 0.000 2.144 82 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 82 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 82 G C -0.225 174.838 174.900 0.273 0.000 0.988 82 G CA -0.584 44.653 45.100 0.229 0.000 0.659 82 G HN 0.495 nan 8.290 nan 0.000 0.522 83 N N 0.869 119.662 118.700 0.155 0.000 2.727 83 N HA 0.369 5.110 4.740 0.000 0.000 0.252 83 N C -3.038 172.461 175.510 -0.018 0.000 1.283 83 N CA -1.166 51.943 53.050 0.099 0.000 0.782 83 N CB 1.745 40.283 38.487 0.086 0.000 1.199 83 N HN -0.039 nan 8.380 nan 0.000 0.520 84 P HA -0.058 nan 4.420 nan 0.000 0.261 84 P C -0.778 176.382 177.300 -0.234 0.000 1.165 84 P CA 0.871 63.840 63.100 -0.218 0.000 0.759 84 P CB 0.492 31.962 31.700 -0.384 0.000 0.772 85 K N 2.642 122.830 120.400 -0.354 0.000 2.532 85 K HA 0.559 4.880 4.320 0.000 0.000 0.265 85 K C -1.582 174.375 176.600 -1.071 0.000 0.948 85 K CA -0.646 55.253 56.287 -0.647 0.000 0.842 85 K CB 1.364 33.477 32.500 -0.645 0.000 1.392 85 K HN 0.361 nan 8.250 nan 0.000 0.436 86 c N 2.093 120.089 118.600 -1.006 0.000 2.529 86 c HA 0.686 5.257 4.570 0.000 0.000 0.329 86 c C -1.000 172.543 174.090 -0.911 0.000 1.194 86 c CA -0.611 55.232 56.329 -0.810 0.000 1.779 86 c CB 0.529 42.758 42.510 -0.470 0.000 2.322 86 c HN 0.707 nan 8.230 nan 0.000 0.500 87 W N 0.736 122.001 121.300 -0.057 0.000 3.062 87 W HA 0.413 5.073 4.660 0.000 0.000 0.336 87 W C -0.363 176.126 176.519 -0.049 0.000 1.224 87 W CA -0.746 56.569 57.345 -0.051 0.000 1.159 87 W CB 1.043 30.485 29.460 -0.031 0.000 1.454 87 W HN 0.398 nan 8.180 nan 0.000 0.569 88 K N 0.990 121.501 120.400 0.185 0.000 2.120 88 K HA 0.097 4.417 4.320 0.000 0.000 0.245 88 K C 0.854 177.523 176.600 0.114 0.000 1.024 88 K CA -0.442 55.901 56.287 0.095 0.000 0.906 88 K CB 0.927 33.459 32.500 0.053 0.000 1.051 88 K HN 0.405 nan 8.250 nan 0.000 0.491 89 I N 0.744 121.370 120.570 0.093 0.000 2.264 89 I HA -0.226 3.944 4.170 0.000 0.000 0.248 89 I C 0.769 176.939 176.117 0.087 0.000 1.111 89 I CA 1.767 63.140 61.300 0.122 0.000 1.382 89 I CB -0.021 38.073 38.000 0.157 0.000 1.060 89 I HN 0.469 nan 8.210 nan 0.000 0.418 90 D N 0.204 120.640 120.400 0.059 0.000 2.973 90 D HA 0.292 4.933 4.640 0.000 0.000 0.263 90 D C 0.976 177.285 176.300 0.014 0.000 1.266 90 D CA 0.664 54.680 54.000 0.027 0.000 0.975 90 D CB -0.350 40.464 40.800 0.022 0.000 1.032 90 D HN 0.487 nan 8.370 nan 0.000 0.510 91 G N 1.902 110.705 108.800 0.005 0.000 2.601 91 G HA2 -0.357 3.604 3.960 0.000 0.000 0.306 91 G HA3 -0.357 3.604 3.960 0.000 0.000 0.306 91 G C 0.337 175.275 174.900 0.063 0.000 1.172 91 G CA 0.282 45.370 45.100 -0.020 0.000 0.966 91 G HN 0.850 nan 8.290 nan 0.000 0.542 92 S N -1.370 114.361 115.700 0.052 0.000 3.769 92 S HA -0.185 4.285 4.470 0.000 0.000 0.656 92 S C 1.030 175.730 174.600 0.166 0.000 1.960 92 S CA 1.723 59.971 58.200 0.081 0.000 2.104 92 S CB -0.756 62.480 63.200 0.060 0.000 0.328 92 S HN 1.556 nan 8.310 nan 0.000 1.640 93 E N 1.168 121.435 120.200 0.111 0.000 2.162 93 E HA 0.057 4.407 4.350 0.000 0.000 0.193 93 E C -0.170 176.432 176.600 0.002 0.000 0.953 93 E CA 0.872 57.342 56.400 0.116 0.000 0.849 93 E CB 0.209 29.949 29.700 0.066 0.000 0.810 93 E HN 0.714 nan 8.360 nan 0.000 0.470 94 D N -0.142 120.206 120.400 -0.086 0.000 4.303 94 D HA -0.058 4.582 4.640 0.000 0.000 0.230 94 D C -2.116 173.931 176.300 -0.421 0.000 1.172 94 D CA 0.282 54.156 54.000 -0.210 0.000 1.001 94 D CB -0.526 40.126 40.800 -0.247 0.000 0.641 94 D HN 0.096 nan 8.370 nan 0.000 0.296 95 P HA -0.129 nan 4.420 nan 0.000 0.219 95 P C 1.202 178.027 177.300 -0.791 0.000 1.146 95 P CA 0.884 63.630 63.100 -0.591 0.000 0.808 95 P CB 0.222 31.747 31.700 -0.292 0.000 0.779 96 K N -2.146 117.940 120.400 -0.524 0.000 2.366 96 K HA -0.011 4.309 4.320 0.000 0.000 0.198 96 K C 0.073 176.507 176.600 -0.276 0.000 1.044 96 K CA 0.260 56.334 56.287 -0.354 0.000 0.973 96 K CB -0.572 31.774 32.500 -0.258 0.000 0.767 96 K HN 0.163 nan 8.250 nan 0.000 0.475 97 Y N 1.204 121.387 120.300 -0.195 0.000 3.389 97 Y HA -0.320 4.230 4.550 0.000 0.000 0.213 97 Y C 0.361 176.097 175.900 -0.273 0.000 1.272 97 Y CA 0.225 58.198 58.100 -0.211 0.000 1.444 97 Y CB -2.515 35.856 38.460 -0.148 0.000 1.445 97 Y HN 0.225 nan 8.280 nan 0.000 0.583 98 R N -0.363 119.958 120.500 -0.299 0.000 2.596 98 R HA 0.844 5.184 4.340 0.000 0.000 0.267 98 R C 1.182 177.208 176.300 -0.458 0.000 1.026 98 R CA -0.297 55.529 56.100 -0.457 0.000 1.087 98 R CB 1.797 31.569 30.300 -0.879 0.000 1.132 98 R HN 0.282 nan 8.270 nan 0.000 0.531 99 G N 0.041 108.633 108.800 -0.347 0.000 3.751 99 G HA2 -0.170 3.791 3.960 0.000 0.000 0.216 99 G HA3 -0.170 3.791 3.960 0.000 0.000 0.216 99 G C 1.041 175.883 174.900 -0.098 0.000 0.911 99 G CA 0.091 45.062 45.100 -0.216 0.000 0.869 99 G HN 0.583 nan 8.290 nan 0.000 0.462 100 R N 0.580 121.014 120.500 -0.109 0.000 2.136 100 R HA -0.081 4.259 4.340 0.000 0.000 0.242 100 R C 2.205 178.446 176.300 -0.099 0.000 1.131 100 R CA 2.621 58.654 56.100 -0.112 0.000 0.937 100 R CB -0.558 29.677 30.300 -0.109 0.000 0.863 100 R HN 0.352 nan 8.270 nan 0.000 0.435 101 G N -2.270 106.461 108.800 -0.115 0.000 3.393 101 G HA2 0.021 3.981 3.960 0.000 0.000 0.255 101 G HA3 0.021 3.981 3.960 0.000 0.000 0.255 101 G C 0.318 175.209 174.900 -0.014 0.000 1.097 101 G CA -0.320 44.709 45.100 -0.118 0.000 0.780 101 G HN 0.353 nan 8.290 nan 0.000 0.540 102 Y N 0.325 120.583 120.300 -0.070 0.000 2.462 102 Y HA 0.548 5.098 4.550 0.000 0.000 0.261 102 Y C 1.208 177.105 175.900 -0.005 0.000 1.146 102 Y CA 0.363 58.468 58.100 0.009 0.000 1.283 102 Y CB 0.783 39.205 38.460 -0.063 0.000 1.090 102 Y HN 0.254 nan 8.280 nan 0.000 0.526 103 A N 0.414 123.278 122.820 0.073 0.000 2.577 103 A HA 0.479 4.799 4.320 0.000 0.000 0.297 103 A C -2.953 174.587 177.584 -0.074 0.000 1.060 103 A CA -1.456 50.601 52.037 0.034 0.000 0.697 103 A CB 1.019 20.035 19.000 0.027 0.000 1.281 103 A HN -0.192 nan 8.150 nan 0.000 0.402 104 P HA 0.232 nan 4.420 nan 0.000 0.275 104 P C -0.187 177.048 177.300 -0.108 0.000 1.266 104 P CA 0.163 63.248 63.100 -0.024 0.000 0.793 104 P CB 0.542 32.301 31.700 0.099 0.000 1.074 105 Y N -1.716 118.634 120.300 0.083 0.000 2.448 105 Y HA 0.120 4.670 4.550 0.000 0.000 0.289 105 Y C 1.880 177.838 175.900 0.097 0.000 1.114 105 Y CA 0.836 58.985 58.100 0.081 0.000 1.235 105 Y CB 0.224 38.717 38.460 0.055 0.000 1.045 105 Y HN 0.331 nan 8.280 nan 0.000 0.554 106 Q N 0.176 120.108 119.800 0.221 0.000 2.399 106 Q HA 0.239 4.579 4.340 0.000 0.000 0.276 106 Q C -0.676 175.365 176.000 0.068 0.000 1.098 106 Q CA -0.719 55.168 55.803 0.140 0.000 0.827 106 Q CB 1.068 29.872 28.738 0.110 0.000 1.386 106 Q HN 0.132 nan 8.270 nan 0.000 0.443 107 N N 1.276 119.933 118.700 -0.072 0.000 2.438 107 N HA 0.152 4.892 4.740 0.000 0.000 0.267 107 N C -1.230 174.233 175.510 -0.079 0.000 1.222 107 N CA 0.326 53.233 53.050 -0.237 0.000 0.930 107 N CB 0.274 38.280 38.487 -0.801 0.000 1.083 107 N HN 0.596 nan 8.380 nan 0.000 0.476 108 S N 2.162 117.873 115.700 0.019 0.000 2.672 108 S HA 0.342 4.812 4.470 0.000 0.000 0.271 108 S C -1.067 173.609 174.600 0.128 0.000 1.171 108 S CA -1.122 57.121 58.200 0.071 0.000 0.817 108 S CB 1.327 64.577 63.200 0.084 0.000 1.150 108 S HN 0.429 nan 8.310 nan 0.000 0.478 109 K N 0.282 120.767 120.400 0.141 0.000 2.326 109 K HA 0.633 4.953 4.320 0.000 0.000 0.275 109 K C -1.171 175.541 176.600 0.187 0.000 1.018 109 K CA -0.401 55.992 56.287 0.177 0.000 0.962 109 K CB 1.006 33.600 32.500 0.156 0.000 0.953 109 K HN 0.403 nan 8.250 nan 0.000 0.475 110 V N 1.886 121.935 119.914 0.226 0.000 2.841 110 V HA 0.248 4.369 4.120 0.000 0.000 0.310 110 V C -0.848 175.405 176.094 0.265 0.000 1.090 110 V CA -0.701 61.743 62.300 0.239 0.000 0.930 110 V CB 2.545 34.523 31.823 0.258 0.000 1.014 110 V HN 0.782 nan 8.190 nan 0.000 0.425 111 T N 5.998 120.712 114.554 0.266 0.000 2.912 111 T HA 0.582 4.932 4.350 0.000 0.000 0.326 111 T C -0.686 174.215 174.700 0.335 0.000 1.080 111 T CA -0.003 62.274 62.100 0.295 0.000 1.000 111 T CB 0.441 69.472 68.868 0.272 0.000 1.008 111 T HN 0.513 nan 8.240 nan 0.000 0.473 112 I N 4.382 125.134 120.570 0.305 0.000 2.533 112 I HA 0.702 4.872 4.170 0.000 0.000 0.290 112 I C -1.546 174.690 176.117 0.197 0.000 1.056 112 I CA -1.201 60.209 61.300 0.183 0.000 1.057 112 I CB 1.357 39.413 38.000 0.094 0.000 1.240 112 I HN 0.598 nan 8.210 nan 0.000 0.423 113 I N 5.802 126.463 120.570 0.151 0.000 2.828 113 I HA 0.495 4.666 4.170 0.000 0.000 0.302 113 I C -1.202 174.971 176.117 0.092 0.000 1.101 113 I CA -0.309 61.090 61.300 0.165 0.000 1.031 113 I CB 2.333 40.478 38.000 0.243 0.000 1.231 113 I HN 0.572 nan 8.210 nan 0.000 0.427 114 S N 4.882 120.648 115.700 0.111 0.000 2.605 114 S HA 0.373 4.843 4.470 0.000 0.000 0.308 114 S C 0.080 174.789 174.600 0.182 0.000 1.113 114 S CA -0.508 57.756 58.200 0.108 0.000 1.049 114 S CB 0.867 64.111 63.200 0.072 0.000 1.001 114 S HN 0.867 nan 8.310 nan 0.000 0.480 115 H N 4.511 123.626 119.070 0.075 0.000 2.390 115 H HA 0.113 4.669 4.556 0.000 0.000 0.314 115 H C 1.055 176.427 175.328 0.074 0.000 1.053 115 H CA 1.563 57.663 56.048 0.086 0.000 1.353 115 H CB 0.112 29.927 29.762 0.088 0.000 1.464 115 H HN 0.653 nan 8.280 nan 0.000 0.571 116 N N -0.602 118.046 118.700 -0.086 0.000 2.322 116 N HA -0.015 4.725 4.740 0.000 0.000 0.186 116 N C 0.956 176.456 175.510 -0.017 0.000 1.037 116 N CA 1.090 54.050 53.050 -0.150 0.000 0.869 116 N CB 0.554 38.938 38.487 -0.171 0.000 1.036 116 N HN 0.402 nan 8.380 nan 0.000 0.439 117 E N -1.606 118.612 120.200 0.030 0.000 2.671 117 E HA 0.231 4.582 4.350 0.000 0.000 0.204 117 E C -1.045 175.603 176.600 0.079 0.000 0.940 117 E CA -0.106 56.325 56.400 0.050 0.000 1.328 117 E CB 0.401 30.122 29.700 0.035 0.000 1.214 117 E HN 0.161 nan 8.360 nan 0.000 0.624 118 c N 1.893 120.547 118.600 0.090 0.000 2.482 118 c HA 0.423 4.993 4.570 0.000 0.000 0.378 118 c C 0.478 174.601 174.090 0.056 0.000 1.284 118 c CA -0.827 55.555 56.329 0.088 0.000 1.826 118 c CB -0.057 42.518 42.510 0.109 0.000 2.473 118 c HN 0.051 nan 8.230 nan 0.000 0.562 119 V N 5.753 125.668 119.914 0.002 0.000 2.427 119 V HA 0.488 4.608 4.120 0.000 0.000 0.286 119 V C -0.012 175.810 176.094 -0.453 0.000 1.034 119 V CA -0.252 61.963 62.300 -0.141 0.000 0.893 119 V CB 1.202 32.995 31.823 -0.050 0.000 0.982 119 V HN 0.689 nan 8.190 nan 0.000 0.452 120 L N 4.237 125.191 121.223 -0.448 0.000 2.381 120 L HA 0.787 5.127 4.340 0.000 0.000 0.274 120 L C -0.185 176.164 176.870 -0.867 0.000 0.988 120 L CA -0.027 54.394 54.840 -0.698 0.000 0.824 120 L CB 2.014 43.937 42.059 -0.228 0.000 1.263 120 L HN 0.726 nan 8.230 nan 0.000 0.410 121 S N 0.354 115.299 115.700 -1.259 0.000 2.579 121 S HA 0.403 4.873 4.470 0.000 0.000 0.272 121 S C -0.769 173.542 174.600 -0.482 0.000 1.141 121 S CA -0.564 57.216 58.200 -0.700 0.000 0.843 121 S CB 1.762 64.718 63.200 -0.408 0.000 1.122 121 S HN 0.778 nan 8.310 nan 0.000 0.468 122 D N 1.664 122.087 120.400 0.039 0.000 2.431 122 D HA 0.163 4.804 4.640 0.000 0.000 0.213 122 D C 0.018 176.412 176.300 0.157 0.000 1.130 122 D CA -0.125 54.007 54.000 0.220 0.000 0.834 122 D CB -0.223 40.825 40.800 0.413 0.000 0.985 122 D HN 0.356 nan 8.370 nan 0.000 0.504 123 I N 2.216 122.861 120.570 0.125 0.000 2.618 123 I HA 0.032 4.202 4.170 0.000 0.000 0.284 123 I C 0.542 176.738 176.117 0.132 0.000 1.146 123 I CA -0.420 60.958 61.300 0.131 0.000 1.425 123 I CB 0.030 38.098 38.000 0.114 0.000 1.383 123 I HN -0.142 nan 8.210 nan 0.000 0.562 124 N N 5.907 124.693 118.700 0.142 0.000 2.412 124 N HA 0.010 4.750 4.740 0.000 0.000 0.258 124 N C 1.161 176.779 175.510 0.180 0.000 1.236 124 N CA 0.211 53.354 53.050 0.156 0.000 0.882 124 N CB 0.684 39.281 38.487 0.184 0.000 1.066 124 N HN 0.615 nan 8.380 nan 0.000 0.465 125 I N -0.003 120.646 120.570 0.132 0.000 3.059 125 I HA -0.089 4.081 4.170 0.000 0.000 0.270 125 I C 0.664 176.885 176.117 0.173 0.000 1.238 125 I CA 0.503 61.863 61.300 0.101 0.000 1.478 125 I CB 0.183 38.191 38.000 0.013 0.000 1.097 125 I HN 0.532 nan 8.210 nan 0.000 0.455 126 S N -1.034 114.768 115.700 0.169 0.000 2.651 126 S HA 0.315 4.786 4.470 0.000 0.000 0.279 126 S C 0.416 174.912 174.600 -0.173 0.000 1.148 126 S CA -0.829 57.385 58.200 0.023 0.000 0.837 126 S CB 1.654 64.820 63.200 -0.058 0.000 1.138 126 S HN 0.048 nan 8.310 nan 0.000 0.478 127 K N 0.288 120.350 120.400 -0.563 0.000 2.439 127 K HA 0.091 4.412 4.320 0.000 0.000 0.197 127 K C -0.188 176.278 176.600 -0.223 0.000 1.041 127 K CA 0.622 56.551 56.287 -0.598 0.000 0.970 127 K CB -0.043 32.072 32.500 -0.640 0.000 0.773 127 K HN 0.501 nan 8.250 nan 0.000 0.479 128 E N 1.329 121.440 120.200 -0.148 0.000 2.201 128 E HA 0.122 4.472 4.350 0.000 0.000 0.272 128 E C 0.906 177.483 176.600 -0.038 0.000 1.228 128 E CA -0.007 56.344 56.400 -0.080 0.000 1.305 128 E CB -0.049 29.605 29.700 -0.076 0.000 1.381 128 E HN 0.355 nan 8.360 nan 0.000 0.475 129 G N 2.570 111.361 108.800 -0.014 0.000 2.690 129 G HA2 -0.399 3.561 3.960 0.000 0.000 0.334 129 G HA3 -0.399 3.561 3.960 0.000 0.000 0.334 129 G C 0.506 175.417 174.900 0.018 0.000 1.250 129 G CA 0.325 45.433 45.100 0.014 0.000 0.994 129 G HN 0.665 nan 8.290 nan 0.000 0.549 130 I N -0.318 120.257 120.570 0.009 0.000 7.450 130 I HA -0.152 4.018 4.170 0.000 0.000 0.126 130 I C 0.387 176.520 176.117 0.026 0.000 1.700 130 I CA 0.743 62.047 61.300 0.007 0.000 2.278 130 I CB -0.521 37.471 38.000 -0.014 0.000 3.393 130 I HN 0.574 nan 8.210 nan 0.000 0.236 131 K N 7.843 128.261 120.400 0.031 0.000 2.339 131 K HA 0.464 4.784 4.320 0.000 0.000 0.286 131 K C 0.183 176.812 176.600 0.050 0.000 1.050 131 K CA -0.250 56.065 56.287 0.047 0.000 0.956 131 K CB 0.831 33.353 32.500 0.037 0.000 0.990 131 K HN 0.559 nan 8.250 nan 0.000 0.475 132 R N 1.561 122.117 120.500 0.093 0.000 2.774 132 R HA 0.311 4.651 4.340 0.000 0.000 0.272 132 R C -1.035 175.396 176.300 0.219 0.000 1.000 132 R CA -0.916 55.266 56.100 0.136 0.000 0.906 132 R CB 1.911 32.308 30.300 0.161 0.000 1.227 132 R HN 0.606 nan 8.270 nan 0.000 0.468 133 W N 4.033 125.377 121.300 0.073 0.000 2.314 133 W HA 0.420 5.080 4.660 0.000 0.000 0.310 133 W C -1.062 175.629 176.519 0.287 0.000 1.075 133 W CA -0.396 57.008 57.345 0.097 0.000 1.253 133 W CB 0.977 30.443 29.460 0.010 0.000 1.238 133 W HN 0.488 nan 8.180 nan 0.000 0.440 134 R N 3.999 124.227 120.500 -0.453 0.000 2.892 134 R HA 0.531 4.871 4.340 0.000 0.000 0.265 134 R C -0.542 175.381 176.300 -0.628 0.000 1.025 134 R CA -1.195 54.742 56.100 -0.272 0.000 0.982 134 R CB 2.512 32.784 30.300 -0.047 0.000 1.185 134 R HN 0.316 nan 8.270 nan 0.000 0.484 135 R N 2.406 122.697 120.500 -0.349 0.000 2.451 135 R HA 0.271 4.611 4.340 0.000 0.000 0.307 135 R C -1.211 174.973 176.300 -0.194 0.000 0.965 135 R CA -0.424 55.458 56.100 -0.363 0.000 0.865 135 R CB 0.650 30.853 30.300 -0.163 0.000 1.174 135 R HN 0.352 nan 8.270 nan 0.000 0.455 136 F N 0.997 120.887 119.950 -0.100 0.000 2.378 136 F HA 0.197 4.724 4.527 0.000 0.000 0.319 136 F C 1.118 176.925 175.800 0.011 0.000 1.155 136 F CA -0.904 57.068 58.000 -0.047 0.000 1.157 136 F CB 0.158 39.130 39.000 -0.047 0.000 1.252 136 F HN 0.409 nan 8.300 nan 0.000 0.550 137 D N 0.055 120.610 120.400 0.259 0.000 2.450 137 D HA 0.431 5.071 4.640 0.000 0.000 0.247 137 D C 0.288 176.681 176.300 0.156 0.000 1.162 137 D CA 0.882 54.994 54.000 0.187 0.000 0.879 137 D CB 0.549 41.441 40.800 0.154 0.000 1.163 137 D HN 0.714 nan 8.370 nan 0.000 0.472 138 G N 3.017 111.887 108.800 0.116 0.000 2.529 138 G HA2 0.175 4.136 3.960 0.000 0.000 0.238 138 G HA3 0.175 4.136 3.960 0.000 0.000 0.238 138 G C -2.040 172.896 174.900 0.060 0.000 1.207 138 G CA -0.571 44.583 45.100 0.091 0.000 0.928 138 G HN 0.310 nan 8.290 nan 0.000 0.495 139 P HA 0.088 nan 4.420 nan 0.000 0.218 139 P C 1.537 178.857 177.300 0.033 0.000 1.149 139 P CA 1.228 64.350 63.100 0.038 0.000 0.817 139 P CB 0.096 31.820 31.700 0.041 0.000 0.785 140 c N -1.883 116.742 118.600 0.042 0.000 2.618 140 c HA 0.584 5.154 4.570 0.000 0.000 0.264 140 c C 1.354 175.432 174.090 -0.020 0.000 1.334 140 c CA 0.558 56.907 56.329 0.034 0.000 1.731 140 c CB -1.370 41.182 42.510 0.070 0.000 1.852 140 c HN 0.402 nan 8.230 nan 0.000 0.566 141 G N -0.476 108.305 108.800 -0.032 0.000 2.347 141 G HA2 0.140 4.100 3.960 0.000 0.000 0.341 141 G HA3 0.140 4.100 3.960 0.000 0.000 0.341 141 G C -0.680 174.220 174.900 -0.000 0.000 1.287 141 G CA -0.403 44.627 45.100 -0.118 0.000 0.984 141 G HN 0.435 nan 8.290 nan 0.000 0.526 142 Y N -0.713 119.576 120.300 -0.018 0.000 2.286 142 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 142 Y C 0.441 176.365 175.900 0.040 0.000 1.351 142 Y CA -0.934 57.189 58.100 0.040 0.000 1.640 142 Y CB 0.513 39.038 38.460 0.109 0.000 1.560 142 Y HN 0.388 nan 8.280 nan 0.000 0.574 143 D N 1.174 121.778 120.400 0.340 0.000 2.525 143 D HA 0.134 4.774 4.640 0.000 0.000 0.235 143 D C -0.984 175.443 176.300 0.211 0.000 1.137 143 D CA 0.737 54.853 54.000 0.192 0.000 0.868 143 D CB 1.228 42.042 40.800 0.022 0.000 1.180 143 D HN 0.270 nan 8.370 nan 0.000 0.465 144 L N 2.814 124.010 121.223 -0.045 0.000 2.422 144 L HA 0.413 4.754 4.340 0.000 0.000 0.264 144 L C -1.120 175.577 176.870 -0.288 0.000 0.984 144 L CA -0.906 53.700 54.840 -0.390 0.000 0.819 144 L CB 1.776 43.190 42.059 -1.075 0.000 1.330 144 L HN 0.359 nan 8.230 nan 0.000 0.410 145 Y N -0.498 119.629 120.300 -0.289 0.000 2.562 145 Y HA 0.789 5.339 4.550 0.000 0.000 0.345 145 Y C -0.105 175.906 175.900 0.185 0.000 1.045 145 Y CA -1.105 56.997 58.100 0.003 0.000 1.028 145 Y CB 0.868 39.332 38.460 0.007 0.000 1.297 145 Y HN 0.665 nan 8.280 nan 0.000 0.463 146 T N 0.264 115.045 114.554 0.378 0.000 2.868 146 T HA 0.681 5.031 4.350 0.000 0.000 0.292 146 T C 0.616 175.356 174.700 0.066 0.000 1.028 146 T CA -0.190 62.002 62.100 0.154 0.000 1.059 146 T CB 0.893 69.726 68.868 -0.057 0.000 0.991 146 T HN 1.143 nan 8.240 nan 0.000 0.531 147 A N 1.518 124.287 122.820 -0.085 0.000 2.366 147 A HA 0.382 4.702 4.320 0.000 0.000 0.250 147 A C 0.241 177.813 177.584 -0.021 0.000 1.099 147 A CA -0.688 51.329 52.037 -0.032 0.000 0.794 147 A CB -0.407 18.530 19.000 -0.104 0.000 1.056 147 A HN 0.903 nan 8.150 nan 0.000 0.499 148 D N 1.460 121.866 120.400 0.011 0.000 2.493 148 D HA 0.087 4.727 4.640 0.000 0.000 0.240 148 D C 0.471 176.741 176.300 -0.049 0.000 1.142 148 D CA 1.061 55.058 54.000 -0.005 0.000 0.872 148 D CB 0.038 40.841 40.800 0.005 0.000 1.173 148 D HN 0.500 nan 8.370 nan 0.000 0.467 149 N N 0.771 119.442 118.700 -0.048 0.000 2.778 149 N HA -0.192 4.548 4.740 0.000 0.000 0.249 149 N C 1.068 176.511 175.510 -0.112 0.000 1.069 149 N CA 0.499 53.512 53.050 -0.062 0.000 0.831 149 N CB -1.195 37.268 38.487 -0.039 0.000 1.142 149 N HN 0.241 nan 8.380 nan 0.000 0.573 150 V N 0.394 120.206 119.914 -0.171 0.000 2.323 150 V HA -0.073 4.047 4.120 0.000 0.000 0.244 150 V C 1.256 177.129 176.094 -0.369 0.000 1.041 150 V CA 1.183 63.316 62.300 -0.279 0.000 1.025 150 V CB 0.011 31.567 31.823 -0.445 0.000 0.656 150 V HN 0.237 nan 8.190 nan 0.000 0.451 151 I N 1.339 121.703 120.570 -0.343 0.000 2.342 151 I HA 0.339 4.509 4.170 0.000 0.000 0.291 151 I C -2.234 173.738 176.117 -0.242 0.000 1.010 151 I CA -3.163 57.874 61.300 -0.437 0.000 1.308 151 I CB 0.404 38.260 38.000 -0.239 0.000 1.400 151 I HN 0.130 nan 8.210 nan 0.000 0.488 152 P HA 0.147 nan 4.420 nan 0.000 0.271 152 P C 0.547 177.849 177.300 0.003 0.000 1.233 152 P CA -0.295 62.784 63.100 -0.036 0.000 0.789 152 P CB 0.748 32.494 31.700 0.077 0.000 0.951 153 K N 0.518 120.938 120.400 0.033 0.000 2.362 153 K HA -0.162 4.158 4.320 0.000 0.000 0.200 153 K C 1.236 177.874 176.600 0.064 0.000 1.046 153 K CA 1.255 57.569 56.287 0.044 0.000 0.952 153 K CB -0.236 32.290 32.500 0.044 0.000 0.753 153 K HN 0.490 nan 8.250 nan 0.000 0.466 154 D N -0.104 120.344 120.400 0.080 0.000 2.269 154 D HA -0.016 4.625 4.640 0.000 0.000 0.208 154 D C 0.658 177.021 176.300 0.105 0.000 0.963 154 D CA 1.030 55.089 54.000 0.098 0.000 0.864 154 D CB 0.289 41.161 40.800 0.120 0.000 0.936 154 D HN 0.272 nan 8.370 nan 0.000 0.505 155 G N -0.881 107.974 108.800 0.091 0.000 2.760 155 G HA2 -0.218 3.743 3.960 0.000 0.000 0.246 155 G HA3 -0.218 3.743 3.960 0.000 0.000 0.246 155 G C -0.552 174.423 174.900 0.125 0.000 1.359 155 G CA -0.389 44.770 45.100 0.098 0.000 0.861 155 G HN 0.262 nan 8.290 nan 0.000 0.541 156 V N 1.964 121.959 119.914 0.136 0.000 2.530 156 V HA 0.396 4.516 4.120 0.000 0.000 0.282 156 V C 1.478 177.632 176.094 0.100 0.000 1.048 156 V CA -0.082 62.288 62.300 0.117 0.000 0.997 156 V CB 1.500 33.338 31.823 0.026 0.000 0.987 156 V HN 0.749 nan 8.190 nan 0.000 0.477 157 R N 2.897 123.438 120.500 0.068 0.000 2.206 157 R HA 0.310 4.650 4.340 0.000 0.000 0.198 157 R C 0.678 176.937 176.300 -0.069 0.000 0.986 157 R CA 0.627 56.734 56.100 0.011 0.000 1.029 157 R CB 0.482 30.777 30.300 -0.008 0.000 0.966 157 R HN 0.789 nan 8.270 nan 0.000 0.487 158 G N -0.532 108.220 108.800 -0.079 0.000 2.720 158 G HA2 0.653 4.613 3.960 0.000 0.000 0.295 158 G HA3 0.653 4.613 3.960 0.000 0.000 0.295 158 G C -1.789 173.063 174.900 -0.079 0.000 1.437 158 G CA 0.031 45.067 45.100 -0.107 0.000 0.886 158 G HN 0.227 nan 8.290 nan 0.000 0.509 159 A N 0.044 122.864 122.820 0.000 0.000 2.589 159 A HA 0.968 5.288 4.320 0.000 0.000 0.296 159 A C -1.184 176.522 177.584 0.203 0.000 1.062 159 A CA -0.601 51.418 52.037 -0.029 0.000 0.686 159 A CB 1.190 20.086 19.000 -0.173 0.000 1.282 159 A HN 2.215 nan 8.150 nan 0.000 0.404 160 F N -0.704 119.244 119.950 -0.004 0.000 2.713 160 F HA 0.779 5.306 4.527 0.000 0.000 0.311 160 F C -1.581 174.248 175.800 0.048 0.000 1.141 160 F CA -1.212 56.812 58.000 0.040 0.000 0.939 160 F CB 1.158 40.180 39.000 0.037 0.000 1.325 160 F HN 0.400 nan 8.300 nan 0.000 0.453 161 V N 1.630 121.627 119.914 0.138 0.000 2.417 161 V HA 0.576 4.696 4.120 0.000 0.000 0.291 161 V C -1.317 174.867 176.094 0.150 0.000 1.024 161 V CA -0.106 62.157 62.300 -0.061 0.000 0.861 161 V CB 1.419 32.995 31.823 -0.411 0.000 0.985 161 V HN 0.812 nan 8.190 nan 0.000 0.436 162 D N 2.905 123.409 120.400 0.172 0.000 2.756 162 D HA 0.371 5.011 4.640 0.000 0.000 0.226 162 D C -0.674 175.755 176.300 0.216 0.000 1.186 162 D CA -0.649 53.513 54.000 0.270 0.000 0.845 162 D CB 1.878 42.926 40.800 0.414 0.000 1.610 162 D HN 0.202 nan 8.370 nan 0.000 0.465 163 K N 1.329 121.834 120.400 0.175 0.000 2.295 163 K HA 0.287 4.607 4.320 0.000 0.000 0.270 163 K C -0.849 175.850 176.600 0.164 0.000 1.011 163 K CA -0.096 56.281 56.287 0.150 0.000 0.953 163 K CB 0.893 33.464 32.500 0.119 0.000 0.956 163 K HN 0.439 nan 8.250 nan 0.000 0.477 164 D N 1.086 121.582 120.400 0.160 0.000 2.364 164 D HA 0.352 4.992 4.640 0.000 0.000 0.251 164 D C 0.432 176.820 176.300 0.147 0.000 1.282 164 D CA 0.583 54.678 54.000 0.159 0.000 0.927 164 D CB 0.173 41.082 40.800 0.182 0.000 1.267 164 D HN 0.678 nan 8.370 nan 0.000 0.531 165 G N 2.517 111.382 108.800 0.107 0.000 2.833 165 G HA2 -0.294 3.667 3.960 0.000 0.000 0.260 165 G HA3 -0.294 3.667 3.960 0.000 0.000 0.260 165 G C 0.903 175.817 174.900 0.024 0.000 1.412 165 G CA 0.695 45.842 45.100 0.078 0.000 0.986 165 G HN 0.962 nan 8.290 nan 0.000 0.556 166 T N -2.430 112.090 114.554 -0.057 0.000 3.040 166 T HA 0.565 4.915 4.350 0.000 0.000 0.266 166 T C 0.325 174.874 174.700 -0.252 0.000 1.005 166 T CA 0.517 62.505 62.100 -0.186 0.000 0.906 166 T CB 0.307 68.985 68.868 -0.318 0.000 1.082 166 T HN 0.623 nan 8.240 nan 0.000 0.531 167 Y N 1.798 122.121 120.300 0.038 0.000 2.361 167 Y HA 0.593 5.144 4.550 0.000 0.000 0.332 167 Y C 0.215 176.134 175.900 0.031 0.000 1.101 167 Y CA -1.640 56.478 58.100 0.030 0.000 1.137 167 Y CB 0.865 39.332 38.460 0.012 0.000 1.207 167 Y HN 0.061 nan 8.280 nan 0.000 0.463 168 D N 2.752 123.275 120.400 0.205 0.000 2.255 168 D HA 0.299 4.940 4.640 0.000 0.000 0.249 168 D C -0.619 175.695 176.300 0.023 0.000 1.078 168 D CA -0.143 53.920 54.000 0.104 0.000 0.896 168 D CB 1.253 42.109 40.800 0.093 0.000 1.194 168 D HN 0.453 nan 8.370 nan 0.000 0.429 169 K N 0.531 120.893 120.400 -0.063 0.000 2.426 169 K HA 0.495 4.815 4.320 0.000 0.000 0.251 169 K C -1.131 175.197 176.600 -0.453 0.000 0.941 169 K CA -0.897 55.216 56.287 -0.290 0.000 0.808 169 K CB 2.448 34.696 32.500 -0.421 0.000 1.265 169 K HN 0.085 nan 8.250 nan 0.000 0.432 170 V N 3.164 122.718 119.914 -0.600 0.000 2.394 170 V HA 0.340 4.460 4.120 0.000 0.000 0.282 170 V C -1.139 174.384 176.094 -0.952 0.000 1.031 170 V CA -0.662 61.298 62.300 -0.566 0.000 0.881 170 V CB 0.512 32.172 31.823 -0.272 0.000 0.982 170 V HN 0.580 nan 8.190 nan 0.000 0.451 171 Y N 5.264 125.095 120.300 -0.781 0.000 2.364 171 Y HA 0.739 5.290 4.550 0.000 0.000 0.340 171 Y C 0.279 175.752 175.900 -0.711 0.000 0.975 171 Y CA -0.774 56.820 58.100 -0.843 0.000 1.089 171 Y CB 1.797 39.544 38.460 -1.188 0.000 1.192 171 Y HN 0.630 nan 8.280 nan 0.000 0.454 172 I N 0.992 121.299 120.570 -0.438 0.000 2.785 172 I HA 0.801 4.971 4.170 0.000 0.000 0.302 172 I C -1.783 174.229 176.117 -0.176 0.000 1.069 172 I CA -1.279 59.781 61.300 -0.400 0.000 1.045 172 I CB 2.361 39.927 38.000 -0.723 0.000 1.236 172 I HN 0.380 nan 8.210 nan 0.000 0.429 173 L N 4.853 126.010 121.223 -0.110 0.000 2.362 173 L HA 0.751 5.091 4.340 0.000 0.000 0.271 173 L C -0.895 175.986 176.870 0.017 0.000 1.002 173 L CA -0.398 54.371 54.840 -0.118 0.000 0.818 173 L CB 1.928 43.916 42.059 -0.118 0.000 1.298 173 L HN 0.743 nan 8.230 nan 0.000 0.420 174 F N -1.192 118.760 119.950 0.002 0.000 2.719 174 F HA 0.690 5.217 4.527 0.000 0.000 0.309 174 F C -0.984 174.890 175.800 0.123 0.000 1.138 174 F CA -0.843 57.183 58.000 0.043 0.000 0.943 174 F CB 1.413 40.437 39.000 0.040 0.000 1.304 174 F HN 0.189 nan 8.300 nan 0.000 0.445 175 T N 1.874 116.619 114.554 0.319 0.000 2.770 175 T HA 0.327 4.677 4.350 0.000 0.000 0.283 175 T C -1.415 173.517 174.700 0.386 0.000 0.988 175 T CA -0.267 61.982 62.100 0.248 0.000 0.957 175 T CB 0.955 69.918 68.868 0.158 0.000 0.930 175 T HN 0.615 nan 8.240 nan 0.000 0.443 176 D N 2.010 122.675 120.400 0.443 0.000 2.175 176 D HA 0.398 5.038 4.640 0.000 0.000 0.248 176 D C -0.387 176.063 176.300 0.249 0.000 1.047 176 D CA -0.191 54.059 54.000 0.417 0.000 0.883 176 D CB 1.482 42.648 40.800 0.611 0.000 1.180 176 D HN 0.320 nan 8.370 nan 0.000 0.438 177 T N 3.003 117.666 114.554 0.181 0.000 2.771 177 T HA 0.517 4.867 4.350 0.000 0.000 0.281 177 T C -0.087 174.679 174.700 0.111 0.000 0.982 177 T CA -0.445 61.728 62.100 0.123 0.000 0.978 177 T CB 0.627 69.551 68.868 0.093 0.000 0.930 177 T HN 0.158 nan 8.240 nan 0.000 0.447 178 I N 3.022 123.649 120.570 0.096 0.000 2.406 178 I HA 0.311 4.481 4.170 0.000 0.000 0.290 178 I C 0.045 176.196 176.117 0.057 0.000 0.999 178 I CA -0.480 60.869 61.300 0.082 0.000 1.124 178 I CB 1.699 39.753 38.000 0.091 0.000 1.289 178 I HN 0.499 nan 8.210 nan 0.000 0.441 179 D N 4.784 125.213 120.400 0.048 0.000 2.483 179 D HA 0.270 4.911 4.640 0.000 0.000 0.281 179 D C 0.307 176.626 176.300 0.031 0.000 1.174 179 D CA -0.000 54.022 54.000 0.036 0.000 0.938 179 D CB 0.844 41.663 40.800 0.032 0.000 1.002 179 D HN 0.533 nan 8.370 nan 0.000 0.501 180 T N 1.419 115.991 114.554 0.031 0.000 3.065 180 T HA 0.033 4.383 4.350 0.000 0.000 0.234 180 T C 1.582 176.295 174.700 0.021 0.000 1.017 180 T CA 0.476 62.592 62.100 0.027 0.000 1.292 180 T CB 0.682 69.567 68.868 0.028 0.000 1.005 180 T HN 0.210 nan 8.240 nan 0.000 0.423 181 K N -0.243 120.169 120.400 0.019 0.000 2.350 181 K HA 0.259 4.579 4.320 0.000 0.000 0.196 181 K C 0.563 177.171 176.600 0.015 0.000 1.084 181 K CA 0.096 56.392 56.287 0.015 0.000 0.967 181 K CB 0.671 33.179 32.500 0.013 0.000 0.950 181 K HN 0.022 nan 8.250 nan 0.000 0.512 182 R N 0.303 120.813 120.500 0.016 0.000 2.888 182 R HA 0.438 4.778 4.340 0.000 0.000 0.266 182 R C -0.893 175.419 176.300 0.020 0.000 1.020 182 R CA -0.799 55.310 56.100 0.016 0.000 0.963 182 R CB 1.817 32.125 30.300 0.013 0.000 1.197 182 R HN 0.008 nan 8.270 nan 0.000 0.481 183 I N 3.019 123.601 120.570 0.020 0.000 2.308 183 I HA 0.155 4.325 4.170 0.000 0.000 0.293 183 I C -0.103 176.030 176.117 0.027 0.000 1.078 183 I CA -0.454 60.861 61.300 0.026 0.000 1.292 183 I CB 0.809 38.824 38.000 0.024 0.000 1.423 183 I HN 0.235 nan 8.210 nan 0.000 0.493 184 V N 3.366 123.300 119.914 0.034 0.000 2.540 184 V HA 0.545 4.666 4.120 0.000 0.000 0.302 184 V C -0.385 175.735 176.094 0.043 0.000 1.035 184 V CA -0.922 61.396 62.300 0.030 0.000 0.873 184 V CB 1.623 33.458 31.823 0.020 0.000 0.992 184 V HN 0.569 nan 8.190 nan 0.000 0.428 185 K N 4.672 125.095 120.400 0.037 0.000 2.143 185 K HA 0.760 5.080 4.320 0.000 0.000 0.272 185 K C -1.073 175.533 176.600 0.010 0.000 1.001 185 K CA -0.529 55.789 56.287 0.051 0.000 0.915 185 K CB 1.940 34.477 32.500 0.062 0.000 1.047 185 K HN 0.738 nan 8.250 nan 0.000 0.458 186 I N 4.327 124.897 120.570 -0.000 0.000 2.534 186 I HA 0.273 4.443 4.170 0.000 0.000 0.288 186 I C -2.430 173.519 176.117 -0.281 0.000 1.077 186 I CA -2.372 58.821 61.300 -0.178 0.000 1.051 186 I CB 2.544 40.382 38.000 -0.269 0.000 1.234 186 I HN 0.405 nan 8.210 nan 0.000 0.425 187 P HA 0.371 nan 4.420 nan 0.000 0.288 187 P C -1.742 175.232 177.300 -0.543 0.000 1.267 187 P CA -0.220 62.732 63.100 -0.247 0.000 0.815 187 P CB 1.111 32.833 31.700 0.035 0.000 0.989 188 Y N 1.146 121.183 120.300 -0.438 0.000 2.615 188 Y HA 0.568 5.118 4.550 0.000 0.000 0.341 188 Y C -0.176 175.386 175.900 -0.562 0.000 1.089 188 Y CA -1.022 56.752 58.100 -0.543 0.000 1.049 188 Y CB 1.940 39.919 38.460 -0.802 0.000 1.296 188 Y HN 0.193 nan 8.280 nan 0.000 0.470 189 I N 1.791 122.264 120.570 -0.162 0.000 2.466 189 I HA 0.869 5.040 4.170 0.000 0.000 0.289 189 I C -1.196 174.938 176.117 0.027 0.000 1.026 189 I CA -0.643 60.595 61.300 -0.104 0.000 1.078 189 I CB 0.995 38.958 38.000 -0.062 0.000 1.249 189 I HN 0.619 nan 8.210 nan 0.000 0.429 190 A N 6.319 129.077 122.820 -0.104 0.000 2.380 190 A HA 0.898 5.218 4.320 0.000 0.000 0.315 190 A C -1.152 176.061 177.584 -0.618 0.000 1.101 190 A CA -0.575 51.245 52.037 -0.363 0.000 0.771 190 A CB 1.423 20.044 19.000 -0.630 0.000 1.287 190 A HN 0.758 nan 8.150 nan 0.000 0.436 191 Q N 0.157 119.333 119.800 -1.039 0.000 2.433 191 Q HA 0.890 5.230 4.340 0.000 0.000 0.279 191 Q C -0.771 174.604 176.000 -1.041 0.000 1.105 191 Q CA -0.761 54.316 55.803 -1.210 0.000 0.815 191 Q CB 2.041 29.908 28.738 -1.452 0.000 1.403 191 Q HN 1.035 nan 8.270 nan 0.000 0.435 192 M N -0.945 118.123 119.600 -0.887 0.000 2.605 192 M HA 0.532 5.012 4.480 0.000 0.000 0.281 192 M C -1.535 174.521 176.300 -0.406 0.000 1.166 192 M CA -0.896 54.059 55.300 -0.575 0.000 0.875 192 M CB 1.309 33.473 32.600 -0.727 0.000 1.732 192 M HN 0.719 nan 8.290 nan 0.000 0.504 193 c N 2.367 120.875 118.600 -0.154 0.000 2.514 193 c HA 0.250 4.821 4.570 0.000 0.000 0.392 193 c C 1.953 176.097 174.090 0.090 0.000 1.294 193 c CA -0.584 55.701 56.329 -0.074 0.000 1.957 193 c CB 0.172 42.629 42.510 -0.088 0.000 2.541 193 c HN 0.876 nan 8.230 nan 0.000 0.569 194 L N 3.744 124.994 121.223 0.046 0.000 2.042 194 L HA -0.108 4.233 4.340 0.000 0.000 0.210 194 L C 1.503 178.462 176.870 0.147 0.000 1.076 194 L CA 1.953 56.867 54.840 0.122 0.000 0.749 194 L CB -0.543 41.558 42.059 0.070 0.000 0.893 194 L HN 0.731 nan 8.230 nan 0.000 0.432 195 N N 0.134 118.890 118.700 0.094 0.000 2.376 195 N HA -0.012 4.728 4.740 0.000 0.000 0.249 195 N C -0.457 175.044 175.510 -0.015 0.000 1.140 195 N CA -0.181 52.894 53.050 0.043 0.000 0.870 195 N CB -0.059 38.462 38.487 0.057 0.000 1.124 195 N HN 0.328 nan 8.380 nan 0.000 0.505 196 D N 1.500 121.916 120.400 0.027 0.000 2.450 196 D HA -0.047 4.593 4.640 0.000 0.000 0.247 196 D C 1.054 177.271 176.300 -0.139 0.000 1.162 196 D CA 0.470 54.462 54.000 -0.013 0.000 0.879 196 D CB 1.212 42.106 40.800 0.157 0.000 1.163 196 D HN 0.110 nan 8.370 nan 0.000 0.472 197 E N 1.980 122.080 120.200 -0.167 0.000 2.031 197 E HA 0.095 4.445 4.350 0.000 0.000 0.193 197 E C 1.034 177.476 176.600 -0.264 0.000 0.994 197 E CA 1.514 57.753 56.400 -0.268 0.000 0.800 197 E CB -0.209 29.361 29.700 -0.216 0.000 0.752 197 E HN 0.777 nan 8.360 nan 0.000 0.447 198 G N -2.236 106.457 108.800 -0.179 0.000 2.278 198 G HA2 0.183 4.143 3.960 0.000 0.000 0.265 198 G HA3 0.183 4.143 3.960 0.000 0.000 0.265 198 G C 0.193 174.946 174.900 -0.245 0.000 1.329 198 G CA -0.543 44.450 45.100 -0.179 0.000 1.017 198 G HN 0.492 nan 8.290 nan 0.000 0.472 199 G N -0.374 108.199 108.800 -0.378 0.000 2.583 199 G HA2 0.558 4.518 3.960 0.000 0.000 0.275 199 G HA3 0.558 4.518 3.960 0.000 0.000 0.275 199 G C -1.136 173.423 174.900 -0.568 0.000 1.342 199 G CA 0.316 44.975 45.100 -0.735 0.000 1.030 199 G HN 0.679 nan 8.290 nan 0.000 0.520 200 P HA 0.157 nan 4.420 nan 0.000 0.306 200 P C 0.410 177.529 177.300 -0.301 0.000 1.274 200 P CA 0.049 62.873 63.100 -0.460 0.000 0.988 200 P CB 0.958 32.300 31.700 -0.597 0.000 1.520 201 S N -1.149 114.358 115.700 -0.321 0.000 2.758 201 S HA 0.397 4.867 4.470 0.000 0.000 0.292 201 S C 1.433 175.978 174.600 -0.092 0.000 1.131 201 S CA -0.040 58.114 58.200 -0.077 0.000 0.997 201 S CB 1.134 64.340 63.200 0.010 0.000 1.111 201 S HN -0.088 nan 8.310 nan 0.000 0.552 202 S N -0.288 115.394 115.700 -0.030 0.000 2.356 202 S HA -0.020 4.451 4.470 0.000 0.000 0.223 202 S C 1.733 176.323 174.600 -0.017 0.000 1.032 202 S CA 1.084 59.271 58.200 -0.022 0.000 1.005 202 S CB -0.957 62.243 63.200 -0.000 0.000 0.867 202 S HN 0.607 nan 8.310 nan 0.000 0.449 203 L N 1.291 122.512 121.223 -0.004 0.000 2.093 203 L HA 0.003 4.343 4.340 0.000 0.000 0.208 203 L C 2.114 178.990 176.870 0.011 0.000 1.085 203 L CA 1.415 56.268 54.840 0.022 0.000 0.755 203 L CB -0.401 41.682 42.059 0.040 0.000 0.904 203 L HN 0.462 nan 8.230 nan 0.000 0.435 204 S N -2.190 113.458 115.700 -0.087 0.000 2.575 204 S HA 0.026 4.497 4.470 0.000 0.000 0.237 204 S C 1.657 176.070 174.600 -0.312 0.000 0.975 204 S CA 0.105 58.195 58.200 -0.185 0.000 0.960 204 S CB 0.132 63.147 63.200 -0.307 0.000 0.822 204 S HN 0.381 nan 8.310 nan 0.000 0.472 205 S N 1.093 116.652 115.700 -0.234 0.000 2.474 205 S HA -0.072 4.398 4.470 0.000 0.000 0.235 205 S C 1.103 175.466 174.600 -0.395 0.000 0.997 205 S CA 0.546 58.570 58.200 -0.294 0.000 0.949 205 S CB -0.727 62.326 63.200 -0.245 0.000 0.766 205 S HN 0.716 nan 8.310 nan 0.000 0.517 206 H N 0.827 119.782 119.070 -0.191 0.000 2.505 206 H HA 0.412 4.968 4.556 0.000 0.000 0.286 206 H C 0.192 175.239 175.328 -0.467 0.000 1.072 206 H CA -0.202 55.714 56.048 -0.220 0.000 1.141 206 H CB 0.373 30.077 29.762 -0.096 0.000 1.550 206 H HN 0.387 nan 8.280 nan 0.000 0.547 207 R N -0.243 119.989 120.500 -0.446 0.000 2.720 207 R HA 0.141 4.481 4.340 0.000 0.000 0.272 207 R C -0.744 175.422 176.300 -0.223 0.000 0.991 207 R CA -0.850 54.928 56.100 -0.537 0.000 1.010 207 R CB 1.400 31.491 30.300 -0.349 0.000 1.141 207 R HN 0.044 nan 8.270 nan 0.000 0.494 208 W N 0.819 122.072 121.300 -0.078 0.000 2.210 208 W HA -0.010 4.650 4.660 0.000 0.000 0.330 208 W C 1.174 177.784 176.519 0.151 0.000 1.334 208 W CA 0.211 57.579 57.345 0.037 0.000 1.227 208 W CB 0.523 30.033 29.460 0.083 0.000 1.178 208 W HN 0.620 nan 8.180 nan 0.000 0.560 209 S N -0.872 115.058 115.700 0.383 0.000 2.559 209 S HA 0.028 4.498 4.470 0.000 0.000 0.226 209 S C 0.803 175.526 174.600 0.205 0.000 1.000 209 S CA 0.200 58.625 58.200 0.375 0.000 0.948 209 S CB -0.090 63.276 63.200 0.276 0.000 0.870 209 S HN 0.536 nan 8.310 nan 0.000 0.497 210 T N -1.815 112.853 114.554 0.189 0.000 3.170 210 T HA 0.387 4.737 4.350 0.000 0.000 0.288 210 T C -0.200 174.479 174.700 -0.035 0.000 0.992 210 T CA -0.564 61.559 62.100 0.039 0.000 0.909 210 T CB -0.730 68.124 68.868 -0.023 0.000 1.133 210 T HN 0.270 nan 8.240 nan 0.000 0.530 211 F N 2.565 122.455 119.950 -0.099 0.000 2.543 211 F HA 0.614 5.142 4.527 0.000 0.000 0.375 211 F C -0.584 175.110 175.800 -0.176 0.000 1.075 211 F CA -0.406 57.470 58.000 -0.206 0.000 1.225 211 F CB 0.301 39.203 39.000 -0.164 0.000 1.099 211 F HN 0.097 nan 8.300 nan 0.000 0.561 212 L N 5.909 126.761 121.223 -0.619 0.000 2.424 212 L HA 0.518 4.859 4.340 0.000 0.000 0.258 212 L C -1.338 175.356 176.870 -0.293 0.000 0.995 212 L CA -1.107 53.581 54.840 -0.252 0.000 0.821 212 L CB 2.632 44.640 42.059 -0.085 0.000 1.383 212 L HN 0.582 nan 8.230 nan 0.000 0.410 213 K N 0.588 121.050 120.400 0.103 0.000 2.508 213 K HA 0.894 5.214 4.320 0.000 0.000 0.260 213 K C -1.720 174.980 176.600 0.167 0.000 0.949 213 K CA -0.857 55.519 56.287 0.149 0.000 0.834 213 K CB 2.599 35.103 32.500 0.006 0.000 1.365 213 K HN 0.259 nan 8.250 nan 0.000 0.437 214 V N 0.126 120.092 119.914 0.087 0.000 2.876 214 V HA 0.369 4.490 4.120 0.000 0.000 0.312 214 V C -0.467 175.663 176.094 0.059 0.000 1.085 214 V CA -1.058 61.217 62.300 -0.043 0.000 0.945 214 V CB 1.696 33.288 31.823 -0.386 0.000 1.017 214 V HN 0.922 nan 8.190 nan 0.000 0.428 215 E N 1.696 121.884 120.200 -0.020 0.000 2.354 215 E HA 0.499 4.849 4.350 0.000 0.000 0.269 215 E C -1.258 175.197 176.600 -0.242 0.000 1.036 215 E CA -0.292 55.964 56.400 -0.240 0.000 0.876 215 E CB 0.995 30.557 29.700 -0.230 0.000 1.009 215 E HN 0.493 nan 8.360 nan 0.000 0.416 216 L N 2.974 124.022 121.223 -0.293 0.000 2.331 216 L HA 0.436 4.777 4.340 0.000 0.000 0.275 216 L C -0.076 176.696 176.870 -0.164 0.000 1.022 216 L CA -0.506 54.181 54.840 -0.255 0.000 0.812 216 L CB 1.693 43.569 42.059 -0.305 0.000 1.257 216 L HN 0.587 nan 8.230 nan 0.000 0.435 217 E N 1.557 121.724 120.200 -0.055 0.000 2.222 217 E HA 0.399 4.749 4.350 0.000 0.000 0.267 217 E C -1.745 174.805 176.600 -0.082 0.000 0.884 217 E CA -0.555 55.794 56.400 -0.085 0.000 0.764 217 E CB 2.358 32.014 29.700 -0.073 0.000 1.169 217 E HN 0.614 nan 8.360 nan 0.000 0.413 218 c N 5.089 123.525 118.600 -0.273 0.000 3.384 218 c HA 0.400 4.970 4.570 0.000 0.000 0.294 218 c C -1.775 172.164 174.090 -0.251 0.000 1.062 218 c CA -0.582 55.518 56.329 -0.382 0.000 1.325 218 c CB -0.833 41.139 42.510 -0.896 0.000 1.793 218 c HN 0.673 nan 8.230 nan 0.000 0.563 219 D N 2.870 123.168 120.400 -0.170 0.000 2.350 219 D HA 0.591 5.231 4.640 0.000 0.000 0.245 219 D C 0.331 176.571 176.300 -0.100 0.000 1.036 219 D CA -0.409 53.525 54.000 -0.111 0.000 0.848 219 D CB 1.927 42.655 40.800 -0.121 0.000 1.307 219 D HN 0.277 nan 8.370 nan 0.000 0.469 220 I N -0.061 120.471 120.570 -0.063 0.000 3.534 220 I HA 0.072 4.243 4.170 0.000 0.000 0.251 220 I C 0.308 176.385 176.117 -0.066 0.000 1.136 220 I CA 0.416 61.675 61.300 -0.068 0.000 1.475 220 I CB 0.441 38.414 38.000 -0.045 0.000 1.526 220 I HN 0.185 nan 8.210 nan 0.000 0.454 221 D N 0.234 120.594 120.400 -0.066 0.000 2.879 221 D HA 0.435 5.075 4.640 0.000 0.000 0.351 221 D C 0.748 176.993 176.300 -0.092 0.000 1.239 221 D CA 0.678 54.636 54.000 -0.070 0.000 0.771 221 D CB 1.087 41.853 40.800 -0.056 0.000 1.176 221 D HN 0.440 nan 8.370 nan 0.000 0.496 222 G N 1.462 110.199 108.800 -0.105 0.000 2.234 222 G HA2 -0.300 3.660 3.960 0.000 0.000 0.235 222 G HA3 -0.300 3.660 3.960 0.000 0.000 0.235 222 G C 0.525 175.317 174.900 -0.180 0.000 0.997 222 G CA -0.522 44.503 45.100 -0.125 0.000 0.623 222 G HN 0.338 nan 8.290 nan 0.000 0.514 223 R N 1.106 121.484 120.500 -0.203 0.000 2.248 223 R HA 0.521 4.861 4.340 0.000 0.000 0.328 223 R C -0.119 175.972 176.300 -0.349 0.000 1.067 223 R CA 0.445 56.340 56.100 -0.342 0.000 0.924 223 R CB 1.297 31.402 30.300 -0.325 0.000 1.013 223 R HN 0.134 nan 8.270 nan 0.000 0.454 224 S N 3.855 119.318 115.700 -0.394 0.000 2.461 224 S HA 0.284 4.754 4.470 0.000 0.000 0.322 224 S C -0.923 173.448 174.600 -0.382 0.000 1.063 224 S CA -0.676 57.344 58.200 -0.300 0.000 1.120 224 S CB 0.194 63.274 63.200 -0.201 0.000 0.968 224 S HN 0.393 nan 8.310 nan 0.000 0.467 225 Y N 4.091 124.232 120.300 -0.265 0.000 2.335 225 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 225 Y C 1.648 177.419 175.900 -0.215 0.000 1.094 225 Y CA -0.298 57.658 58.100 -0.241 0.000 1.253 225 Y CB 0.773 39.000 38.460 -0.389 0.000 1.203 225 Y HN 0.557 nan 8.280 nan 0.000 0.508 226 R N 0.636 121.200 120.500 0.107 0.000 2.350 226 R HA 0.057 4.397 4.340 0.000 0.000 0.199 226 R C -0.012 176.436 176.300 0.246 0.000 0.876 226 R CA -0.128 56.044 56.100 0.120 0.000 1.062 226 R CB -0.250 30.073 30.300 0.038 0.000 1.263 226 R HN 0.505 nan 8.270 nan 0.000 0.641 227 Q N 2.068 122.023 119.800 0.258 0.000 2.296 227 Q HA 0.241 4.581 4.340 0.000 0.000 0.263 227 Q C -0.518 175.609 176.000 0.212 0.000 1.026 227 Q CA 0.256 56.187 55.803 0.212 0.000 0.912 227 Q CB 0.154 28.993 28.738 0.169 0.000 1.198 227 Q HN 0.131 nan 8.270 nan 0.000 0.407 228 I N 5.443 126.062 120.570 0.080 0.000 2.474 228 I HA 0.046 4.216 4.170 0.000 0.000 0.287 228 I C 0.371 176.453 176.117 -0.059 0.000 1.048 228 I CA -0.275 60.944 61.300 -0.135 0.000 1.383 228 I CB 0.787 38.672 38.000 -0.192 0.000 1.412 228 I HN 0.735 nan 8.210 nan 0.000 0.531 229 I N 3.775 124.298 120.570 -0.079 0.000 3.132 229 I HA 0.118 4.289 4.170 0.000 0.000 0.255 229 I C 0.374 176.503 176.117 0.019 0.000 1.118 229 I CA 0.701 62.002 61.300 0.002 0.000 1.463 229 I CB -0.047 37.966 38.000 0.023 0.000 1.356 229 I HN 0.533 nan 8.210 nan 0.000 0.463 230 H N -0.640 118.380 119.070 -0.085 0.000 3.016 230 H HA 0.702 5.259 4.556 0.000 0.000 0.362 230 H C -1.025 174.343 175.328 0.067 0.000 1.233 230 H CA -0.819 55.148 56.048 -0.134 0.000 1.124 230 H CB 1.783 31.388 29.762 -0.263 0.000 1.850 230 H HN 0.081 nan 8.280 nan 0.000 0.549 231 S N 2.566 117.992 115.700 -0.456 0.000 2.564 231 S HA 0.594 5.065 4.470 0.000 0.000 0.274 231 S C -1.423 173.008 174.600 -0.283 0.000 1.124 231 S CA -1.078 57.046 58.200 -0.126 0.000 0.869 231 S CB 2.369 65.495 63.200 -0.124 0.000 1.105 231 S HN 0.672 nan 8.310 nan 0.000 0.472 232 K N 0.767 121.162 120.400 -0.008 0.000 2.535 232 K HA 0.667 4.988 4.320 0.000 0.000 0.251 232 K C -1.580 174.984 176.600 -0.059 0.000 0.942 232 K CA -0.670 55.554 56.287 -0.104 0.000 0.798 232 K CB 1.954 34.372 32.500 -0.137 0.000 1.267 232 K HN 1.003 nan 8.250 nan 0.000 0.434 233 A N 5.481 128.133 122.820 -0.279 0.000 2.288 233 A HA 0.601 4.922 4.320 0.000 0.000 0.320 233 A C -0.783 176.696 177.584 -0.175 0.000 1.217 233 A CA -0.784 51.005 52.037 -0.414 0.000 0.840 233 A CB 0.459 18.724 19.000 -1.224 0.000 1.179 233 A HN 0.551 nan 8.150 nan 0.000 0.504 234 I N 2.341 122.892 120.570 -0.032 0.000 2.362 234 I HA 0.317 4.487 4.170 0.000 0.000 0.289 234 I C 0.070 176.214 176.117 0.046 0.000 0.994 234 I CA -0.753 60.567 61.300 0.035 0.000 1.158 234 I CB 1.513 39.569 38.000 0.094 0.000 1.315 234 I HN 0.668 nan 8.210 nan 0.000 0.451 235 K N 5.226 125.659 120.400 0.054 0.000 2.297 235 K HA 0.434 4.754 4.320 0.000 0.000 0.286 235 K C 0.153 176.808 176.600 0.092 0.000 1.053 235 K CA -0.078 56.249 56.287 0.067 0.000 0.940 235 K CB 0.706 33.251 32.500 0.076 0.000 1.019 235 K HN 0.839 nan 8.250 nan 0.000 0.475 236 T N -0.276 114.331 114.554 0.087 0.000 2.804 236 T HA 0.343 4.693 4.350 0.000 0.000 0.272 236 T C 0.429 175.172 174.700 0.073 0.000 0.986 236 T CA -0.452 61.706 62.100 0.097 0.000 0.999 236 T CB 0.802 69.735 68.868 0.108 0.000 1.307 236 T HN 0.457 nan 8.240 nan 0.000 0.586 237 D N 0.353 120.792 120.400 0.066 0.000 2.097 237 D HA -0.008 4.632 4.640 0.000 0.000 0.197 237 D C 1.834 178.160 176.300 0.044 0.000 0.984 237 D CA 1.213 55.243 54.000 0.051 0.000 0.826 237 D CB -0.268 40.558 40.800 0.043 0.000 0.973 237 D HN 0.497 nan 8.370 nan 0.000 0.460 238 N N 0.013 118.738 118.700 0.042 0.000 2.092 238 N HA -0.003 4.737 4.740 0.000 0.000 0.189 238 N C 0.433 175.963 175.510 0.034 0.000 1.040 238 N CA 1.480 54.550 53.050 0.033 0.000 0.845 238 N CB 0.201 38.704 38.487 0.026 0.000 1.017 238 N HN 0.355 nan 8.380 nan 0.000 0.426 239 D N -2.832 117.590 120.400 0.036 0.000 3.557 239 D HA 0.146 4.786 4.640 0.000 0.000 0.331 239 D C -1.111 175.210 176.300 0.035 0.000 1.442 239 D CA -0.360 53.661 54.000 0.034 0.000 0.971 239 D CB 0.450 41.263 40.800 0.022 0.000 1.423 239 D HN -0.169 nan 8.370 nan 0.000 0.604 240 T N 0.545 115.109 114.554 0.018 0.000 2.779 240 T HA 0.603 4.953 4.350 0.000 0.000 0.280 240 T C -0.131 174.544 174.700 -0.041 0.000 0.987 240 T CA -0.462 61.637 62.100 -0.002 0.000 0.966 240 T CB 0.620 69.487 68.868 -0.003 0.000 0.933 240 T HN 0.198 nan 8.240 nan 0.000 0.442 241 I N 3.818 124.360 120.570 -0.047 0.000 2.339 241 I HA 0.373 4.543 4.170 0.000 0.000 0.290 241 I C -0.659 175.353 176.117 -0.175 0.000 0.994 241 I CA -0.931 60.288 61.300 -0.134 0.000 1.191 241 I CB 1.471 39.385 38.000 -0.145 0.000 1.343 241 I HN 0.314 nan 8.210 nan 0.000 0.458 242 L N 8.676 129.770 121.223 -0.216 0.000 2.265 242 L HA 0.416 4.756 4.340 0.000 0.000 0.289 242 L C -1.273 175.517 176.870 -0.133 0.000 1.033 242 L CA -0.063 54.699 54.840 -0.130 0.000 0.814 242 L CB 0.304 42.330 42.059 -0.056 0.000 1.203 242 L HN 0.289 nan 8.230 nan 0.000 0.423 243 Y N 4.411 124.717 120.300 0.010 0.000 2.326 243 Y HA 0.601 5.152 4.550 0.000 0.000 0.337 243 Y C -0.066 175.872 175.900 0.064 0.000 1.023 243 Y CA -0.709 57.403 58.100 0.020 0.000 1.143 243 Y CB 1.500 40.020 38.460 0.100 0.000 1.183 243 Y HN 0.295 nan 8.280 nan 0.000 0.485 244 V N 4.917 124.843 119.914 0.021 0.000 2.483 244 V HA 0.292 4.412 4.120 0.000 0.000 0.297 244 V C -0.859 174.984 176.094 -0.418 0.000 1.027 244 V CA -1.221 60.990 62.300 -0.149 0.000 0.855 244 V CB 1.568 33.257 31.823 -0.223 0.000 0.995 244 V HN 0.599 nan 8.190 nan 0.000 0.424 245 F N 4.654 124.300 119.950 -0.508 0.000 2.410 245 F HA 0.724 5.251 4.527 0.000 0.000 0.349 245 F C -0.442 175.040 175.800 -0.530 0.000 1.117 245 F CA -0.333 57.354 58.000 -0.521 0.000 1.104 245 F CB 0.958 39.703 39.000 -0.424 0.000 1.122 245 F HN 0.363 nan 8.300 nan 0.000 0.483 246 F N 2.844 122.775 119.950 -0.033 0.000 2.507 246 F HA 0.391 4.918 4.527 0.000 0.000 0.327 246 F C 0.011 175.871 175.800 0.100 0.000 1.068 246 F CA -0.833 57.179 58.000 0.020 0.000 0.965 246 F CB 1.073 40.052 39.000 -0.036 0.000 1.192 246 F HN 0.304 nan 8.300 nan 0.000 0.476 247 D N -0.329 120.285 120.400 0.357 0.000 2.467 247 D HA 0.678 5.319 4.640 0.000 0.000 0.245 247 D C -1.180 175.345 176.300 0.376 0.000 1.038 247 D CA -0.255 53.924 54.000 0.298 0.000 1.038 247 D CB 2.129 43.038 40.800 0.181 0.000 1.278 247 D HN 0.542 nan 8.370 nan 0.000 0.564 248 S N -0.722 115.160 115.700 0.303 0.000 2.550 248 S HA 0.529 4.999 4.470 0.000 0.000 0.270 248 S C -2.560 172.138 174.600 0.162 0.000 1.145 248 S CA -0.914 57.437 58.200 0.252 0.000 0.852 248 S CB 2.301 65.666 63.200 0.276 0.000 1.119 248 S HN 0.314 nan 8.310 nan 0.000 0.465 249 P HA 0.156 nan 4.420 nan 0.000 0.249 249 P C -0.343 176.799 177.300 -0.264 0.000 1.241 249 P CA 0.385 63.402 63.100 -0.138 0.000 0.781 249 P CB -0.337 31.215 31.700 -0.247 0.000 1.088 250 Y N 0.790 121.102 120.300 0.021 0.000 3.045 250 Y HA 0.187 4.737 4.550 0.000 0.000 0.391 250 Y C 2.441 178.370 175.900 0.050 0.000 1.234 250 Y CA 0.069 58.181 58.100 0.020 0.000 1.281 250 Y CB -0.564 37.890 38.460 -0.010 0.000 1.401 250 Y HN -0.209 nan 8.280 nan 0.000 0.837 251 S N -1.233 114.625 115.700 0.264 0.000 2.524 251 S HA 0.320 4.791 4.470 0.000 0.000 0.215 251 S C -0.043 174.659 174.600 0.170 0.000 0.986 251 S CA -0.259 58.045 58.200 0.174 0.000 0.911 251 S CB -0.186 63.099 63.200 0.142 0.000 0.805 251 S HN 0.346 nan 8.310 nan 0.000 0.501 252 K N 1.374 121.901 120.400 0.210 0.000 2.295 252 K HA 0.677 4.997 4.320 0.000 0.000 0.239 252 K C -0.550 176.220 176.600 0.284 0.000 0.991 252 K CA -0.609 55.803 56.287 0.209 0.000 0.845 252 K CB 1.974 34.598 32.500 0.206 0.000 1.197 252 K HN 0.292 nan 8.250 nan 0.000 0.441 253 S N -0.543 115.238 115.700 0.135 0.000 2.810 253 S HA 0.914 5.384 4.470 0.000 0.000 0.315 253 S C -1.150 173.178 174.600 -0.453 0.000 1.138 253 S CA -0.886 57.344 58.200 0.051 0.000 0.889 253 S CB 1.974 65.275 63.200 0.169 0.000 1.236 253 S HN 0.754 nan 8.310 nan 0.000 0.548 254 A N -0.194 122.177 122.820 -0.749 0.000 2.605 254 A HA 0.729 5.049 4.320 0.000 0.000 0.294 254 A C -1.887 174.897 177.584 -1.334 0.000 1.062 254 A CA -0.659 50.654 52.037 -1.206 0.000 0.682 254 A CB 1.196 19.246 19.000 -1.582 0.000 1.278 254 A HN 1.324 nan 8.150 nan 0.000 0.410 255 L N 1.052 121.299 121.223 -1.626 0.000 2.356 255 L HA 0.791 5.132 4.340 0.000 0.000 0.277 255 L C -1.073 175.312 176.870 -0.809 0.000 0.996 255 L CA -0.148 53.836 54.840 -1.427 0.000 0.822 255 L CB 1.420 42.253 42.059 -2.043 0.000 1.256 255 L HN 0.827 nan 8.230 nan 0.000 0.413 256 c N 1.880 120.233 118.600 -0.411 0.000 2.614 256 c HA 0.868 5.438 4.570 0.000 0.000 0.320 256 c C 0.115 173.931 174.090 -0.457 0.000 1.200 256 c CA -0.375 55.708 56.329 -0.411 0.000 1.700 256 c CB 2.072 44.385 42.510 -0.328 0.000 2.275 256 c HN 0.873 nan 8.230 nan 0.000 0.492 257 T N 0.018 114.166 114.554 -0.676 0.000 2.912 257 T HA 0.790 5.140 4.350 0.000 0.000 0.288 257 T C -1.350 172.824 174.700 -0.877 0.000 1.030 257 T CA -0.415 61.282 62.100 -0.673 0.000 1.020 257 T CB 1.153 69.638 68.868 -0.638 0.000 1.056 257 T HN 0.579 nan 8.240 nan 0.000 0.480 258 Y N -0.216 119.922 120.300 -0.270 0.000 2.524 258 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 258 Y C 0.385 176.181 175.900 -0.174 0.000 1.005 258 Y CA -1.177 56.814 58.100 -0.182 0.000 1.025 258 Y CB 2.358 40.739 38.460 -0.131 0.000 1.275 258 Y HN 0.773 nan 8.280 nan 0.000 0.460 259 S N 2.829 118.535 115.700 0.011 0.000 2.465 259 S HA 0.197 4.667 4.470 0.000 0.000 0.279 259 S C 0.935 175.536 174.600 0.001 0.000 1.201 259 S CA -0.641 57.548 58.200 -0.019 0.000 1.053 259 S CB 0.318 63.503 63.200 -0.025 0.000 0.953 259 S HN 0.722 nan 8.310 nan 0.000 0.488 260 M N 4.330 123.918 119.600 -0.019 0.000 2.296 260 M HA -0.018 4.462 4.480 0.000 0.000 0.265 260 M C 1.421 177.716 176.300 -0.009 0.000 1.064 260 M CA 1.044 56.321 55.300 -0.039 0.000 1.109 260 M CB -1.516 31.049 32.600 -0.057 0.000 1.396 260 M HN 0.612 nan 8.290 nan 0.000 0.430 261 N N 0.762 119.469 118.700 0.012 0.000 2.188 261 N HA -0.033 4.707 4.740 0.000 0.000 0.184 261 N C 1.715 177.262 175.510 0.061 0.000 1.018 261 N CA 1.643 54.715 53.050 0.038 0.000 0.858 261 N CB -0.292 38.208 38.487 0.022 0.000 0.989 261 N HN 0.348 nan 8.380 nan 0.000 0.426 262 A N 0.756 123.599 122.820 0.038 0.000 1.898 262 A HA -0.011 4.309 4.320 0.000 0.000 0.216 262 A C 2.297 179.919 177.584 0.064 0.000 1.181 262 A CA 0.791 52.860 52.037 0.053 0.000 0.620 262 A CB -0.574 18.439 19.000 0.021 0.000 0.819 262 A HN 0.209 nan 8.150 nan 0.000 0.442 263 I N -0.568 120.016 120.570 0.023 0.000 2.252 263 I HA -0.258 3.913 4.170 0.000 0.000 0.245 263 I C 2.416 178.590 176.117 0.095 0.000 1.102 263 I CA 1.516 62.804 61.300 -0.020 0.000 1.385 263 I CB -0.207 37.775 38.000 -0.029 0.000 1.064 263 I HN 0.274 nan 8.210 nan 0.000 0.414 264 K N -0.442 120.052 120.400 0.156 0.000 2.097 264 K HA -0.246 4.074 4.320 0.000 0.000 0.206 264 K C 2.134 178.853 176.600 0.198 0.000 1.049 264 K CA 1.462 57.892 56.287 0.237 0.000 0.933 264 K CB -0.318 32.285 32.500 0.171 0.000 0.717 264 K HN 0.322 nan 8.250 nan 0.000 0.442 265 H N 0.417 119.529 119.070 0.070 0.000 2.321 265 H HA -0.048 4.509 4.556 0.000 0.000 0.300 265 H C 2.211 177.557 175.328 0.030 0.000 1.087 265 H CA 1.979 58.054 56.048 0.045 0.000 1.319 265 H CB -0.240 29.532 29.762 0.017 0.000 1.379 265 H HN 0.005 nan 8.280 nan 0.000 0.501 266 S N -0.870 114.771 115.700 -0.099 0.000 2.359 266 S HA -0.172 4.299 4.470 0.000 0.000 0.224 266 S C 2.026 176.520 174.600 -0.176 0.000 1.035 266 S CA 1.539 59.614 58.200 -0.210 0.000 1.018 266 S CB -0.623 62.433 63.200 -0.239 0.000 0.876 266 S HN 0.495 nan 8.310 nan 0.000 0.448 267 F N 0.896 120.804 119.950 -0.069 0.000 2.216 267 F HA -0.072 4.455 4.527 0.000 0.000 0.300 267 F C 2.947 178.704 175.800 -0.073 0.000 1.085 267 F CA 1.103 59.067 58.000 -0.060 0.000 1.326 267 F CB -0.262 38.720 39.000 -0.030 0.000 1.027 267 F HN 0.261 nan 8.300 nan 0.000 0.497 268 S N -0.995 114.764 115.700 0.098 0.000 2.414 268 S HA -0.120 4.350 4.470 0.000 0.000 0.227 268 S C 1.995 176.559 174.600 -0.060 0.000 1.022 268 S CA 1.653 59.865 58.200 0.021 0.000 0.958 268 S CB -0.330 62.887 63.200 0.028 0.000 0.797 268 S HN 0.487 nan 8.310 nan 0.000 0.493 269 T N -2.341 112.103 114.554 -0.183 0.000 2.964 269 T HA 0.345 4.696 4.350 0.000 0.000 0.249 269 T C 0.682 175.306 174.700 -0.127 0.000 1.000 269 T CA -0.120 61.869 62.100 -0.184 0.000 0.992 269 T CB -0.091 68.574 68.868 -0.339 0.000 1.087 269 T HN 0.118 nan 8.240 nan 0.000 0.489 270 S N 2.321 117.939 115.700 -0.137 0.000 2.572 270 S HA 0.429 4.899 4.470 0.000 0.000 0.279 270 S C 0.103 174.683 174.600 -0.034 0.000 1.341 270 S CA -0.471 57.679 58.200 -0.084 0.000 1.043 270 S CB 0.639 63.777 63.200 -0.104 0.000 0.887 270 S HN 0.342 nan 8.310 nan 0.000 0.516 271 K N 1.179 121.569 120.400 -0.016 0.000 2.120 271 K HA 0.420 4.740 4.320 0.000 0.000 0.245 271 K C -0.379 176.235 176.600 0.023 0.000 1.024 271 K CA -0.209 56.085 56.287 0.011 0.000 0.906 271 K CB 0.245 32.751 32.500 0.010 0.000 1.051 271 K HN 0.424 nan 8.250 nan 0.000 0.491 272 L N 1.332 122.584 121.223 0.048 0.000 2.276 272 L HA 0.344 4.684 4.340 0.000 0.000 0.286 272 L C 0.772 177.676 176.870 0.055 0.000 1.061 272 L CA -0.799 54.078 54.840 0.062 0.000 0.807 272 L CB 1.256 43.351 42.059 0.061 0.000 1.177 272 L HN 0.666 nan 8.230 nan 0.000 0.429 273 G N 1.272 110.118 108.800 0.076 0.000 2.299 273 G HA2 0.369 4.329 3.960 0.000 0.000 0.256 273 G HA3 0.369 4.329 3.960 0.000 0.000 0.256 273 G C 0.951 175.913 174.900 0.104 0.000 1.259 273 G CA 0.615 45.760 45.100 0.075 0.000 0.943 273 G HN 1.024 nan 8.290 nan 0.000 0.479 274 G N 1.204 110.022 108.800 0.030 0.000 2.232 274 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 274 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 274 G C 0.180 174.904 174.900 -0.294 0.000 0.996 274 G CA 0.500 45.608 45.100 0.014 0.000 0.626 274 G HN 1.067 nan 8.290 nan 0.000 0.509 275 Y N 2.466 122.423 120.300 -0.572 0.000 2.369 275 Y HA 0.519 5.070 4.550 0.000 0.000 0.337 275 Y C 1.591 177.319 175.900 -0.287 0.000 0.961 275 Y CA 0.331 58.041 58.100 -0.650 0.000 1.186 275 Y CB 1.602 39.623 38.460 -0.731 0.000 1.139 275 Y HN 0.245 nan 8.280 nan 0.000 0.494 276 T N 0.739 114.974 114.554 -0.531 0.000 3.037 276 T HA 0.255 4.605 4.350 0.000 0.000 0.251 276 T C 0.582 175.023 174.700 -0.432 0.000 1.079 276 T CA -0.004 61.882 62.100 -0.356 0.000 1.067 276 T CB 0.041 68.769 68.868 -0.233 0.000 0.948 276 T HN 0.411 nan 8.240 nan 0.000 0.496 277 K N 1.298 121.225 120.400 -0.789 0.000 2.136 277 K HA 0.245 4.565 4.320 0.000 0.000 0.237 277 K C 0.349 176.773 176.600 -0.293 0.000 1.048 277 K CA -0.621 55.337 56.287 -0.548 0.000 0.880 277 K CB 0.247 32.392 32.500 -0.591 0.000 1.105 277 K HN 0.114 nan 8.250 nan 0.000 0.507 278 Q N 1.224 120.973 119.800 -0.084 0.000 2.332 278 Q HA 0.126 4.466 4.340 0.000 0.000 0.263 278 Q C -0.343 175.768 176.000 0.185 0.000 0.979 278 Q CA 0.223 56.051 55.803 0.041 0.000 0.885 278 Q CB 0.628 29.383 28.738 0.029 0.000 1.218 278 Q HN 0.367 nan 8.270 nan 0.000 0.405 279 L N 4.450 125.774 121.223 0.168 0.000 2.350 279 L HA 0.313 4.653 4.340 0.000 0.000 0.275 279 L C -1.779 175.148 176.870 0.095 0.000 1.099 279 L CA -1.902 53.035 54.840 0.161 0.000 0.808 279 L CB 0.436 42.557 42.059 0.104 0.000 1.149 279 L HN 0.382 nan 8.230 nan 0.000 0.442 280 P HA 0.048 nan 4.420 nan 0.000 0.267 280 P C 0.505 177.830 177.300 0.042 0.000 1.201 280 P CA -0.026 63.108 63.100 0.056 0.000 0.775 280 P CB 0.637 32.365 31.700 0.046 0.000 0.854 281 S N 1.585 117.308 115.700 0.039 0.000 2.380 281 S HA -0.138 4.332 4.470 0.000 0.000 0.229 281 S C -1.221 173.396 174.600 0.028 0.000 1.050 281 S CA 1.551 59.771 58.200 0.032 0.000 1.100 281 S CB -1.891 61.328 63.200 0.030 0.000 0.984 281 S HN 0.620 nan 8.310 nan 0.000 0.434 282 P HA 0.496 nan 4.420 nan 0.000 0.288 282 P C -0.978 176.330 177.300 0.013 0.000 1.363 282 P CA -0.202 62.908 63.100 0.017 0.000 0.837 282 P CB 1.006 32.713 31.700 0.012 0.000 0.981 283 A N 6.442 129.269 122.820 0.012 0.000 2.520 283 A HA 0.138 4.458 4.320 0.000 0.000 0.235 283 A C -0.972 176.608 177.584 -0.006 0.000 1.065 283 A CA -0.566 51.475 52.037 0.008 0.000 0.764 283 A CB -0.717 18.290 19.000 0.012 0.000 1.002 283 A HN 0.411 nan 8.150 nan 0.000 0.502 284 P HA -0.207 nan 4.420 nan 0.000 0.219 284 P C 1.204 178.485 177.300 -0.032 0.000 1.161 284 P CA 2.338 65.424 63.100 -0.023 0.000 0.909 284 P CB 0.088 31.766 31.700 -0.037 0.000 0.793 285 G N -1.745 107.028 108.800 -0.044 0.000 3.591 285 G HA2 0.278 4.238 3.960 0.000 0.000 0.282 285 G HA3 0.278 4.238 3.960 0.000 0.000 0.282 285 G C 0.130 174.966 174.900 -0.107 0.000 1.238 285 G CA -0.178 44.863 45.100 -0.097 0.000 0.993 285 G HN 0.207 nan 8.290 nan 0.000 0.542 286 I N 0.882 121.406 120.570 -0.077 0.000 2.359 286 I HA 0.202 4.373 4.170 0.000 0.000 0.294 286 I C 0.289 176.313 176.117 -0.156 0.000 0.987 286 I CA -0.909 60.340 61.300 -0.085 0.000 1.225 286 I CB 1.685 39.663 38.000 -0.036 0.000 1.366 286 I HN -0.036 nan 8.210 nan 0.000 0.466 287 c N 6.583 125.024 118.600 -0.265 0.000 2.644 287 c HA 0.350 4.920 4.570 0.000 0.000 0.417 287 c C 0.281 174.029 174.090 -0.570 0.000 1.304 287 c CA -0.540 55.476 56.329 -0.521 0.000 2.035 287 c CB -0.310 41.648 42.510 -0.920 0.000 2.673 287 c HN 0.387 nan 8.230 nan 0.000 0.602 288 L N 3.709 124.667 121.223 -0.442 0.000 2.334 288 L HA 0.575 4.915 4.340 0.000 0.000 0.270 288 L C -1.933 174.832 176.870 -0.174 0.000 1.018 288 L CA -1.973 52.729 54.840 -0.231 0.000 0.811 288 L CB -0.038 41.951 42.059 -0.118 0.000 1.271 288 L HN 0.413 nan 8.230 nan 0.000 0.443 289 P HA 0.140 nan 4.420 nan 0.000 0.269 289 P C -0.996 176.351 177.300 0.078 0.000 1.217 289 P CA -0.410 62.794 63.100 0.173 0.000 0.783 289 P CB 0.397 32.175 31.700 0.130 0.000 0.898 290 A N 2.065 124.946 122.820 0.102 0.000 2.537 290 A HA 0.389 4.709 4.320 0.000 0.000 0.260 290 A C 1.486 179.071 177.584 0.001 0.000 1.082 290 A CA 0.984 53.045 52.037 0.039 0.000 0.765 290 A CB -1.619 17.407 19.000 0.043 0.000 1.019 290 A HN 0.853 nan 8.150 nan 0.000 0.507 291 G N 2.207 110.986 108.800 -0.035 0.000 2.259 291 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 291 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 291 G C 0.277 175.148 174.900 -0.049 0.000 1.001 291 G CA 0.088 45.161 45.100 -0.045 0.000 0.627 291 G HN 0.705 nan 8.290 nan 0.000 0.501 292 K N 1.070 121.446 120.400 -0.039 0.000 2.249 292 K HA 0.625 4.945 4.320 0.000 0.000 0.280 292 K C 0.056 176.618 176.600 -0.064 0.000 1.033 292 K CA -0.260 56.003 56.287 -0.040 0.000 0.946 292 K CB 2.192 34.678 32.500 -0.024 0.000 1.005 292 K HN 0.222 nan 8.250 nan 0.000 0.469 293 V N 2.717 122.594 119.914 -0.063 0.000 2.513 293 V HA 0.178 4.299 4.120 0.000 0.000 0.299 293 V C 0.206 176.261 176.094 -0.065 0.000 1.035 293 V CA -1.200 61.050 62.300 -0.082 0.000 0.889 293 V CB 2.001 33.764 31.823 -0.100 0.000 0.988 293 V HN 0.435 nan 8.190 nan 0.000 0.440 294 V N 7.077 126.953 119.914 -0.064 0.000 2.540 294 V HA 0.081 4.201 4.120 0.000 0.000 0.297 294 V C -1.861 174.215 176.094 -0.030 0.000 1.024 294 V CA -0.679 61.607 62.300 -0.023 0.000 1.105 294 V CB 0.476 32.317 31.823 0.031 0.000 0.938 294 V HN 0.794 nan 8.190 nan 0.000 0.482 295 P HA 0.052 nan 4.420 nan 0.000 0.269 295 P C 1.001 178.343 177.300 0.071 0.000 1.217 295 P CA -0.104 63.021 63.100 0.041 0.000 0.783 295 P CB 0.443 32.179 31.700 0.061 0.000 0.898 296 H N 0.710 119.811 119.070 0.052 0.000 2.353 296 H HA -0.117 4.439 4.556 0.000 0.000 0.300 296 H C 1.808 177.209 175.328 0.120 0.000 1.090 296 H CA 2.626 58.727 56.048 0.090 0.000 1.327 296 H CB -0.534 29.258 29.762 0.050 0.000 1.383 296 H HN 0.513 nan 8.280 nan 0.000 0.508 297 T N -2.045 112.638 114.554 0.216 0.000 2.788 297 T HA -0.116 4.234 4.350 0.000 0.000 0.268 297 T C 2.041 176.805 174.700 0.107 0.000 1.044 297 T CA 1.779 63.967 62.100 0.147 0.000 1.139 297 T CB -0.639 68.296 68.868 0.112 0.000 0.867 297 T HN 0.179 nan 8.240 nan 0.000 0.454 298 T N 0.992 115.605 114.554 0.099 0.000 2.812 298 T HA 0.138 4.488 4.350 0.000 0.000 0.264 298 T C 1.307 176.041 174.700 0.057 0.000 1.042 298 T CA 0.815 62.948 62.100 0.056 0.000 1.140 298 T CB -0.536 68.364 68.868 0.054 0.000 0.870 298 T HN 0.402 nan 8.240 nan 0.000 0.445 299 F N 2.291 122.216 119.950 -0.041 0.000 2.293 299 F HA -0.053 4.475 4.527 0.000 0.000 0.300 299 F C 1.728 177.503 175.800 -0.043 0.000 1.086 299 F CA 0.851 58.813 58.000 -0.064 0.000 1.375 299 F CB -0.151 38.768 39.000 -0.134 0.000 1.045 299 F HN 0.056 nan 8.300 nan 0.000 0.516 300 D N 0.198 120.629 120.400 0.052 0.000 2.183 300 D HA -0.114 4.526 4.640 0.000 0.000 0.203 300 D C 2.394 178.634 176.300 -0.099 0.000 0.969 300 D CA 0.938 54.935 54.000 -0.004 0.000 0.842 300 D CB 0.058 40.920 40.800 0.103 0.000 0.957 300 D HN 0.259 nan 8.370 nan 0.000 0.484 301 I N 1.034 121.545 120.570 -0.099 0.000 2.277 301 I HA -0.143 4.027 4.170 0.000 0.000 0.243 301 I C 2.423 178.454 176.117 -0.143 0.000 1.094 301 I CA 0.374 61.596 61.300 -0.131 0.000 1.393 301 I CB -0.796 37.014 38.000 -0.316 0.000 1.078 301 I HN 0.003 nan 8.210 nan 0.000 0.417 302 I N 1.426 121.881 120.570 -0.192 0.000 2.335 302 I HA -0.251 3.919 4.170 0.000 0.000 0.251 302 I C 2.332 178.305 176.117 -0.241 0.000 1.129 302 I CA 1.640 62.831 61.300 -0.182 0.000 1.402 302 I CB -0.502 37.395 38.000 -0.171 0.000 1.069 302 I HN 0.354 nan 8.210 nan 0.000 0.424 303 E N -0.718 119.238 120.200 -0.407 0.000 2.170 303 E HA -0.169 4.181 4.350 0.000 0.000 0.191 303 E C 1.922 178.342 176.600 -0.300 0.000 0.981 303 E CA 0.387 56.556 56.400 -0.384 0.000 0.830 303 E CB 0.062 29.445 29.700 -0.528 0.000 0.775 303 E HN 0.551 nan 8.360 nan 0.000 0.470 304 Q N -0.272 119.310 119.800 -0.363 0.000 2.269 304 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 304 Q C -0.262 175.299 176.000 -0.731 0.000 0.946 304 Q CA 0.699 56.170 55.803 -0.554 0.000 0.877 304 Q CB 0.511 28.825 28.738 -0.706 0.000 0.963 304 Q HN 0.204 nan 8.270 nan 0.000 0.472 305 Y N 0.830 121.077 120.300 -0.088 0.000 2.662 305 Y HA 0.182 4.732 4.550 0.000 0.000 0.358 305 Y C 0.228 176.100 175.900 -0.048 0.000 1.041 305 Y CA -1.018 57.051 58.100 -0.051 0.000 1.184 305 Y CB 0.214 38.633 38.460 -0.068 0.000 1.114 305 Y HN 0.118 nan 8.280 nan 0.000 0.650 306 N N -0.173 118.569 118.700 0.070 0.000 2.299 306 N HA -0.011 4.729 4.740 0.000 0.000 0.187 306 N C 0.066 175.652 175.510 0.127 0.000 1.099 306 N CA 0.155 53.264 53.050 0.098 0.000 0.867 306 N CB 0.599 39.163 38.487 0.128 0.000 0.974 306 N HN 0.606 nan 8.380 nan 0.000 0.477 307 E N 0.815 121.087 120.200 0.120 0.000 2.179 307 E HA 0.306 4.656 4.350 0.000 0.000 0.275 307 E C -0.507 176.159 176.600 0.109 0.000 0.945 307 E CA -0.664 55.805 56.400 0.116 0.000 0.792 307 E CB 1.345 31.114 29.700 0.116 0.000 1.125 307 E HN 0.120 nan 8.360 nan 0.000 0.397 308 L N 2.638 123.906 121.223 0.076 0.000 2.436 308 L HA 0.121 4.461 4.340 0.000 0.000 0.265 308 L C 0.571 177.453 176.870 0.020 0.000 1.168 308 L CA -0.166 54.689 54.840 0.025 0.000 0.815 308 L CB 0.428 42.444 42.059 -0.072 0.000 1.109 308 L HN 0.599 nan 8.230 nan 0.000 0.462 309 D N 1.454 121.858 120.400 0.007 0.000 2.741 309 D HA 0.179 4.819 4.640 0.000 0.000 0.233 309 D C -0.857 175.429 176.300 -0.023 0.000 1.160 309 D CA 0.113 54.116 54.000 0.004 0.000 1.003 309 D CB -0.131 40.672 40.800 0.006 0.000 1.064 309 D HN 0.501 nan 8.370 nan 0.000 0.503 310 D N 0.388 120.765 120.400 -0.039 0.000 2.671 310 D HA 0.363 5.003 4.640 0.000 0.000 0.273 310 D C -1.878 174.375 176.300 -0.077 0.000 1.264 310 D CA -0.721 53.241 54.000 -0.064 0.000 0.788 310 D CB 1.188 41.930 40.800 -0.097 0.000 1.324 310 D HN -0.023 nan 8.370 nan 0.000 0.424 311 I N 2.534 123.055 120.570 -0.083 0.000 2.548 311 I HA 0.342 4.512 4.170 0.000 0.000 0.287 311 I C -1.256 174.810 176.117 -0.086 0.000 1.103 311 I CA -0.709 60.534 61.300 -0.094 0.000 1.049 311 I CB 1.433 39.384 38.000 -0.082 0.000 1.232 311 I HN 0.451 nan 8.210 nan 0.000 0.429 312 I N 7.546 128.054 120.570 -0.104 0.000 2.436 312 I HA 0.136 4.307 4.170 0.000 0.000 0.289 312 I C 0.721 176.871 176.117 0.055 0.000 1.083 312 I CA -0.308 60.961 61.300 -0.051 0.000 1.372 312 I CB 0.196 38.133 38.000 -0.105 0.000 1.408 312 I HN 0.294 nan 8.210 nan 0.000 0.516 313 K N 8.549 128.975 120.400 0.043 0.000 2.218 313 K HA 0.386 4.706 4.320 0.000 0.000 0.276 313 K C -2.145 174.471 176.600 0.026 0.000 1.022 313 K CA -1.434 54.868 56.287 0.026 0.000 0.946 313 K CB 0.764 33.244 32.500 -0.032 0.000 1.000 313 K HN 0.354 nan 8.250 nan 0.000 0.468 314 P HA 0.214 nan 4.420 nan 0.000 0.276 314 P C -0.116 176.983 177.300 -0.336 0.000 1.252 314 P CA -0.486 62.301 63.100 -0.520 0.000 0.802 314 P CB 0.718 31.995 31.700 -0.705 0.000 1.035 315 L N 1.113 122.110 121.223 -0.376 0.000 2.461 315 L HA 0.007 4.347 4.340 0.000 0.000 0.272 315 L C 2.259 179.004 176.870 -0.208 0.000 1.197 315 L CA -0.028 54.672 54.840 -0.234 0.000 0.836 315 L CB 0.155 42.081 42.059 -0.222 0.000 1.105 315 L HN 0.500 nan 8.230 nan 0.000 0.477 316 S N 1.114 116.733 115.700 -0.135 0.000 2.402 316 S HA -0.199 4.271 4.470 0.000 0.000 0.233 316 S C 0.482 175.028 174.600 -0.090 0.000 1.030 316 S CA 1.069 59.206 58.200 -0.104 0.000 1.003 316 S CB -0.295 62.865 63.200 -0.067 0.000 0.813 316 S HN 0.764 nan 8.310 nan 0.000 0.477 317 Q N 0.559 120.311 119.800 -0.079 0.000 2.340 317 Q HA 0.624 4.965 4.340 0.000 0.000 0.276 317 Q C -3.440 172.544 176.000 -0.025 0.000 1.048 317 Q CA -2.152 53.635 55.803 -0.027 0.000 0.832 317 Q CB 2.061 30.816 28.738 0.027 0.000 1.373 317 Q HN 0.129 nan 8.270 nan 0.000 0.409 318 P HA 0.495 nan 4.420 nan 0.000 0.286 318 P C -0.883 176.388 177.300 -0.048 0.000 1.261 318 P CA -0.495 62.671 63.100 0.111 0.000 0.821 318 P CB 1.229 33.127 31.700 0.331 0.000 1.013 319 I N 3.833 124.371 120.570 -0.053 0.000 2.531 319 I HA 0.347 4.517 4.170 0.000 0.000 0.283 319 I C -0.485 175.521 176.117 -0.184 0.000 1.083 319 I CA -0.695 60.467 61.300 -0.230 0.000 1.071 319 I CB 0.995 38.863 38.000 -0.220 0.000 1.210 319 I HN 0.326 nan 8.210 nan 0.000 0.450 320 F N 3.878 123.502 119.950 -0.543 0.000 2.650 320 F HA 0.812 5.339 4.527 0.000 0.000 0.320 320 F C -0.725 174.749 175.800 -0.545 0.000 1.091 320 F CA -0.770 56.906 58.000 -0.540 0.000 0.962 320 F CB 1.339 39.826 39.000 -0.854 0.000 1.363 320 F HN 0.226 nan 8.300 nan 0.000 0.482 321 E N -0.064 119.997 120.200 -0.232 0.000 2.393 321 E HA 0.611 4.961 4.350 0.000 0.000 0.265 321 E C -0.679 175.886 176.600 -0.057 0.000 0.941 321 E CA -1.020 55.205 56.400 -0.292 0.000 0.801 321 E CB 1.899 31.505 29.700 -0.158 0.000 1.313 321 E HN 1.237 nan 8.360 nan 0.000 0.435 322 G N 1.622 110.390 108.800 -0.053 0.000 2.870 322 G HA2 -0.155 3.805 3.960 0.000 0.000 0.685 322 G HA3 -0.155 3.805 3.960 0.000 0.000 0.685 322 G C -2.810 172.141 174.900 0.084 0.000 1.556 322 G CA -0.688 44.448 45.100 0.059 0.000 1.042 322 G HN 0.357 nan 8.290 nan 0.000 0.592 323 P HA 0.577 nan 4.420 nan 0.000 0.288 323 P C 0.017 177.374 177.300 0.095 0.000 1.300 323 P CA -0.254 62.903 63.100 0.095 0.000 0.910 323 P CB 1.782 33.556 31.700 0.122 0.000 1.256 324 S N -1.108 114.666 115.700 0.123 0.000 2.549 324 S HA 0.498 4.968 4.470 0.000 0.000 0.279 324 S C 1.031 175.692 174.600 0.102 0.000 1.321 324 S CA 0.561 58.837 58.200 0.127 0.000 1.054 324 S CB -0.380 62.909 63.200 0.148 0.000 0.899 324 S HN 0.977 nan 8.310 nan 0.000 0.497 325 G N 1.361 110.210 108.800 0.081 0.000 2.227 325 G HA2 -0.162 3.798 3.960 0.000 0.000 0.168 325 G HA3 -0.162 3.798 3.960 0.000 0.000 0.168 325 G C -0.090 174.839 174.900 0.050 0.000 1.006 325 G CA -0.269 44.875 45.100 0.074 0.000 0.684 325 G HN 1.039 nan 8.290 nan 0.000 0.489 326 V N 2.639 122.548 119.914 -0.009 0.000 2.673 326 V HA 0.339 4.459 4.120 0.000 0.000 0.303 326 V C 1.473 177.513 176.094 -0.090 0.000 1.046 326 V CA 1.207 63.447 62.300 -0.099 0.000 1.126 326 V CB 1.400 32.946 31.823 -0.462 0.000 0.934 326 V HN 0.526 nan 8.190 nan 0.000 0.487 327 K N 3.161 123.540 120.400 -0.035 0.000 2.440 327 K HA 0.155 4.475 4.320 0.000 0.000 0.207 327 K C -0.094 176.516 176.600 0.017 0.000 1.112 327 K CA -0.067 56.213 56.287 -0.013 0.000 1.036 327 K CB 1.339 33.836 32.500 -0.004 0.000 0.935 327 K HN 0.597 nan 8.250 nan 0.000 0.564 328 W N 1.017 122.169 121.300 -0.246 0.000 3.161 328 W HA 0.429 5.089 4.660 0.000 0.000 0.314 328 W C -2.141 174.315 176.519 -0.105 0.000 1.245 328 W CA -1.132 55.981 57.345 -0.387 0.000 1.191 328 W CB 1.547 30.735 29.460 -0.455 0.000 1.392 328 W HN -0.044 nan 8.180 nan 0.000 0.568 329 F N 2.304 122.213 119.950 -0.067 0.000 2.693 329 F HA 0.732 5.259 4.527 0.000 0.000 0.309 329 F C -1.722 174.231 175.800 0.255 0.000 1.129 329 F CA -0.793 57.343 58.000 0.228 0.000 0.948 329 F CB 1.898 41.061 39.000 0.272 0.000 1.315 329 F HN 0.094 nan 8.300 nan 0.000 0.447 330 D N 1.445 122.025 120.400 0.300 0.000 2.609 330 D HA 0.539 5.180 4.640 0.000 0.000 0.239 330 D C -1.642 174.837 176.300 0.299 0.000 1.229 330 D CA -0.236 53.835 54.000 0.119 0.000 0.808 330 D CB 2.981 43.850 40.800 0.115 0.000 1.448 330 D HN 0.557 nan 8.370 nan 0.000 0.433 331 I N 1.247 121.900 120.570 0.138 0.000 2.603 331 I HA 0.469 4.639 4.170 0.000 0.000 0.300 331 I C -0.065 176.157 176.117 0.175 0.000 1.017 331 I CA -0.802 60.563 61.300 0.108 0.000 1.098 331 I CB 1.435 39.277 38.000 -0.263 0.000 1.279 331 I HN 0.276 nan 8.210 nan 0.000 0.437 332 K N 3.335 123.912 120.400 0.295 0.000 2.482 332 K HA 0.324 4.644 4.320 0.000 0.000 0.251 332 K C -0.734 176.091 176.600 0.374 0.000 0.936 332 K CA -0.521 55.950 56.287 0.307 0.000 0.791 332 K CB 1.696 34.378 32.500 0.302 0.000 1.213 332 K HN 0.608 nan 8.250 nan 0.000 0.428 333 E N 2.420 122.792 120.200 0.286 0.000 2.384 333 E HA 0.008 4.359 4.350 0.000 0.000 0.266 333 E C -0.687 175.892 176.600 -0.034 0.000 1.012 333 E CA 0.048 56.432 56.400 -0.025 0.000 0.901 333 E CB 0.612 30.249 29.700 -0.105 0.000 0.967 333 E HN 0.405 nan 8.360 nan 0.000 0.435 334 K N 4.235 124.558 120.400 -0.128 0.000 2.199 334 K HA -0.042 4.278 4.320 0.000 0.000 0.226 334 K C -1.037 175.527 176.600 -0.059 0.000 1.237 334 K CA 0.264 56.491 56.287 -0.101 0.000 1.170 334 K CB -0.438 31.949 32.500 -0.188 0.000 1.418 334 K HN 0.619 nan 8.250 nan 0.000 0.255 335 E N 1.876 122.075 120.200 -0.001 0.000 4.836 335 E HA -0.353 3.997 4.350 0.000 0.000 0.320 335 E C -1.114 175.544 176.600 0.096 0.000 1.595 335 E CA 0.704 57.132 56.400 0.047 0.000 1.187 335 E CB -1.226 28.502 29.700 0.047 0.000 0.811 335 E HN 0.695 nan 8.360 nan 0.000 0.336 336 N N 3.027 121.757 118.700 0.050 0.000 2.257 336 N HA -0.104 4.636 4.740 0.000 0.000 0.289 336 N C 0.506 176.035 175.510 0.031 0.000 1.348 336 N CA 1.067 54.136 53.050 0.031 0.000 1.054 336 N CB 0.146 38.643 38.487 0.016 0.000 1.478 336 N HN 0.614 nan 8.380 nan 0.000 0.486 337 E N 1.563 121.779 120.200 0.027 0.000 1.741 337 E HA 0.046 4.397 4.350 0.000 0.000 0.200 337 E C -1.344 175.044 176.600 -0.353 0.000 0.960 337 E CA 0.049 56.365 56.400 -0.140 0.000 1.186 337 E CB 0.077 29.705 29.700 -0.121 0.000 3.975 337 E HN 0.580 nan 8.360 nan 0.000 0.827 338 H N -0.747 118.285 119.070 -0.064 0.000 2.679 338 H HA 0.586 5.143 4.556 0.000 0.000 0.360 338 H C -0.387 174.863 175.328 -0.130 0.000 1.105 338 H CA -0.815 55.184 56.048 -0.081 0.000 1.196 338 H CB 1.625 31.338 29.762 -0.081 0.000 1.636 338 H HN -0.199 nan 8.280 nan 0.000 0.531 339 R N 0.750 121.237 120.500 -0.022 0.000 2.449 339 R HA 0.183 4.524 4.340 0.000 0.000 0.262 339 R C -0.032 176.127 176.300 -0.236 0.000 1.006 339 R CA -0.206 55.819 56.100 -0.126 0.000 1.104 339 R CB -0.352 29.920 30.300 -0.047 0.000 1.206 339 R HN 0.565 nan 8.270 nan 0.000 0.538 340 E N -0.852 119.243 120.200 -0.175 0.000 2.322 340 E HA 0.336 4.686 4.350 0.000 0.000 0.257 340 E C -0.890 175.502 176.600 -0.346 0.000 1.155 340 E CA -0.232 56.086 56.400 -0.137 0.000 0.936 340 E CB 0.514 30.194 29.700 -0.035 0.000 1.130 340 E HN 0.026 nan 8.360 nan 0.000 0.465 341 Y N -0.450 119.866 120.300 0.027 0.000 2.634 341 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 341 Y C -0.085 175.795 175.900 -0.034 0.000 1.058 341 Y CA -1.055 57.058 58.100 0.021 0.000 1.081 341 Y CB 1.625 40.120 38.460 0.058 0.000 1.295 341 Y HN 0.136 nan 8.280 nan 0.000 0.487 342 R N 1.966 122.569 120.500 0.171 0.000 2.409 342 R HA 0.517 4.857 4.340 0.000 0.000 0.313 342 R C -1.606 174.687 176.300 -0.012 0.000 0.953 342 R CA -0.515 55.561 56.100 -0.040 0.000 0.849 342 R CB 1.194 31.433 30.300 -0.101 0.000 1.171 342 R HN 0.684 nan 8.270 nan 0.000 0.458 343 I N 4.761 125.345 120.570 0.023 0.000 2.312 343 I HA 0.263 4.433 4.170 0.000 0.000 0.290 343 I C -0.563 175.677 176.117 0.205 0.000 1.008 343 I CA -0.674 60.765 61.300 0.233 0.000 1.226 343 I CB 0.737 38.994 38.000 0.428 0.000 1.371 343 I HN 0.352 nan 8.210 nan 0.000 0.468 344 Y N 7.065 127.636 120.300 0.451 0.000 2.328 344 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 344 Y C -0.100 176.146 175.900 0.577 0.000 1.008 344 Y CA -0.713 57.638 58.100 0.419 0.000 1.129 344 Y CB 1.186 39.818 38.460 0.286 0.000 1.185 344 Y HN 0.432 nan 8.280 nan 0.000 0.476 345 F N 2.522 122.789 119.950 0.528 0.000 2.599 345 F HA 0.901 5.428 4.527 0.000 0.000 0.311 345 F C -1.457 174.590 175.800 0.411 0.000 1.076 345 F CA -1.753 56.482 58.000 0.393 0.000 0.937 345 F CB 1.160 40.303 39.000 0.238 0.000 1.282 345 F HN 0.246 nan 8.300 nan 0.000 0.460 346 I N -0.456 120.376 120.570 0.436 0.000 3.042 346 I HA 0.714 4.884 4.170 0.000 0.000 0.310 346 I C -0.929 175.375 176.117 0.312 0.000 1.117 346 I CA -0.932 60.587 61.300 0.366 0.000 1.003 346 I CB 2.262 40.438 38.000 0.295 0.000 1.228 346 I HN 0.740 nan 8.210 nan 0.000 0.443 347 K N 0.882 121.473 120.400 0.319 0.000 2.082 347 K HA 0.378 4.698 4.320 0.000 0.000 0.246 347 K C 0.534 177.236 176.600 0.170 0.000 1.061 347 K CA -0.636 55.796 56.287 0.242 0.000 0.952 347 K CB 0.787 33.475 32.500 0.314 0.000 1.513 347 K HN 0.684 nan 8.250 nan 0.000 0.631 348 E N 1.016 121.300 120.200 0.141 0.000 2.028 348 E HA -0.136 4.214 4.350 0.000 0.000 0.191 348 E C 0.254 176.911 176.600 0.095 0.000 0.988 348 E CA 1.965 58.431 56.400 0.110 0.000 0.799 348 E CB 0.036 29.792 29.700 0.094 0.000 0.755 348 E HN 0.430 nan 8.360 nan 0.000 0.447 349 N N -1.271 117.478 118.700 0.083 0.000 2.299 349 N HA 0.192 4.932 4.740 0.000 0.000 0.246 349 N C -1.577 173.939 175.510 0.009 0.000 1.254 349 N CA -0.036 53.041 53.050 0.045 0.000 0.879 349 N CB 1.729 40.232 38.487 0.026 0.000 1.214 349 N HN -0.110 nan 8.380 nan 0.000 0.510 350 T N 0.237 114.802 114.554 0.018 0.000 2.916 350 T HA 0.499 4.849 4.350 0.000 0.000 0.298 350 T C -0.416 174.180 174.700 -0.173 0.000 1.031 350 T CA -0.455 61.562 62.100 -0.140 0.000 0.993 350 T CB 1.877 70.598 68.868 -0.246 0.000 1.045 350 T HN -0.069 nan 8.240 nan 0.000 0.454 351 I N 2.677 123.056 120.570 -0.319 0.000 2.392 351 I HA 0.512 4.682 4.170 0.000 0.000 0.295 351 I C -0.996 174.864 176.117 -0.428 0.000 0.985 351 I CA -0.921 60.251 61.300 -0.213 0.000 1.221 351 I CB 1.179 39.006 38.000 -0.288 0.000 1.366 351 I HN 0.616 nan 8.210 nan 0.000 0.467 352 Y N 2.714 122.852 120.300 -0.268 0.000 2.536 352 Y HA 0.538 5.088 4.550 0.000 0.000 0.347 352 Y C 0.038 175.754 175.900 -0.306 0.000 1.000 352 Y CA -0.812 56.992 58.100 -0.494 0.000 1.051 352 Y CB 2.298 39.926 38.460 -1.387 0.000 1.259 352 Y HN 0.513 nan 8.280 nan 0.000 0.468 353 S N 1.719 117.399 115.700 -0.033 0.000 2.619 353 S HA 0.625 5.095 4.470 0.000 0.000 0.280 353 S C -1.644 172.958 174.600 0.002 0.000 1.150 353 S CA -0.647 57.489 58.200 -0.107 0.000 0.978 353 S CB 1.061 64.149 63.200 -0.188 0.000 1.041 353 S HN 0.537 nan 8.310 nan 0.000 0.485 354 F N 3.180 123.039 119.950 -0.151 0.000 2.426 354 F HA 0.509 5.036 4.527 0.000 0.000 0.348 354 F C -0.424 175.242 175.800 -0.223 0.000 1.124 354 F CA -0.747 57.108 58.000 -0.241 0.000 1.008 354 F CB 1.290 39.950 39.000 -0.568 0.000 1.139 354 F HN 0.741 nan 8.300 nan 0.000 0.452 355 D N 4.069 123.944 120.400 -0.875 0.000 2.280 355 D HA 0.090 4.730 4.640 0.000 0.000 0.243 355 D C 1.076 176.780 176.300 -0.992 0.000 1.129 355 D CA 0.161 53.757 54.000 -0.675 0.000 0.848 355 D CB 1.920 42.458 40.800 -0.437 0.000 1.107 355 D HN 0.777 nan 8.370 nan 0.000 0.471 356 T N 1.337 115.597 114.554 -0.489 0.000 2.951 356 T HA -0.125 4.225 4.350 0.000 0.000 0.268 356 T C 1.580 176.186 174.700 -0.156 0.000 1.073 356 T CA 0.587 62.554 62.100 -0.222 0.000 1.134 356 T CB 0.296 69.241 68.868 0.128 0.000 0.884 356 T HN 0.270 nan 8.240 nan 0.000 0.479 357 K N 1.926 122.224 120.400 -0.170 0.000 2.021 357 K HA -0.032 4.288 4.320 0.000 0.000 0.205 357 K C 2.552 179.078 176.600 -0.123 0.000 1.047 357 K CA 1.798 58.024 56.287 -0.103 0.000 0.943 357 K CB -0.509 31.939 32.500 -0.087 0.000 0.725 357 K HN 0.529 nan 8.250 nan 0.000 0.439 358 S N 0.138 115.725 115.700 -0.189 0.000 2.501 358 S HA 0.091 4.561 4.470 0.000 0.000 0.220 358 S C 0.373 174.861 174.600 -0.187 0.000 0.997 358 S CA 0.252 58.356 58.200 -0.160 0.000 0.919 358 S CB -0.028 63.078 63.200 -0.156 0.000 0.778 358 S HN 0.355 nan 8.310 nan 0.000 0.523 359 K N 0.695 120.882 120.400 -0.355 0.000 3.129 359 K HA -0.164 4.156 4.320 0.000 0.000 0.273 359 K C -0.761 175.700 176.600 -0.231 0.000 1.123 359 K CA 0.657 56.734 56.287 -0.350 0.000 0.800 359 K CB -1.698 30.814 32.500 0.020 0.000 1.238 359 K HN 0.656 nan 8.250 nan 0.000 0.492 360 Q N 0.170 119.762 119.800 -0.346 0.000 2.241 360 Q HA 0.308 4.648 4.340 0.000 0.000 0.254 360 Q C -0.323 175.602 176.000 -0.125 0.000 0.917 360 Q CA -0.242 55.469 55.803 -0.153 0.000 0.919 360 Q CB 1.882 30.541 28.738 -0.132 0.000 1.237 360 Q HN -0.006 nan 8.270 nan 0.000 0.434 361 T N 2.937 117.524 114.554 0.056 0.000 2.812 361 T HA 0.463 4.814 4.350 0.000 0.000 0.282 361 T C -0.455 174.310 174.700 0.108 0.000 0.990 361 T CA -0.669 61.521 62.100 0.149 0.000 0.960 361 T CB 0.888 69.936 68.868 0.300 0.000 0.948 361 T HN 0.363 nan 8.240 nan 0.000 0.438 362 R N 1.418 121.958 120.500 0.067 0.000 2.787 362 R HA 0.814 5.154 4.340 0.000 0.000 0.271 362 R C -0.350 175.939 176.300 -0.019 0.000 0.993 362 R CA -0.895 55.217 56.100 0.021 0.000 0.993 362 R CB 1.733 32.022 30.300 -0.018 0.000 1.155 362 R HN 0.716 nan 8.270 nan 0.000 0.486 363 S N -0.180 115.460 115.700 -0.101 0.000 2.549 363 S HA 0.825 5.295 4.470 0.000 0.000 0.280 363 S C -1.287 173.163 174.600 -0.250 0.000 1.109 363 S CA -0.856 57.158 58.200 -0.310 0.000 0.905 363 S CB 2.325 65.300 63.200 -0.376 0.000 1.081 363 S HN 0.717 nan 8.310 nan 0.000 0.477 364 A N 2.293 124.922 122.820 -0.318 0.000 2.381 364 A HA 0.705 5.025 4.320 0.000 0.000 0.299 364 A C -0.752 176.701 177.584 -0.217 0.000 1.049 364 A CA -0.745 51.161 52.037 -0.218 0.000 0.715 364 A CB 1.415 20.296 19.000 -0.199 0.000 1.222 364 A HN 0.719 nan 8.150 nan 0.000 0.428 365 Q N 0.747 120.460 119.800 -0.144 0.000 2.259 365 Q HA 0.531 4.872 4.340 0.000 0.000 0.246 365 Q C -0.051 175.909 176.000 -0.067 0.000 0.920 365 Q CA -0.265 55.476 55.803 -0.103 0.000 0.895 365 Q CB 1.928 30.624 28.738 -0.069 0.000 1.220 365 Q HN 1.121 nan 8.270 nan 0.000 0.439 366 V N -1.651 118.238 119.914 -0.041 0.000 3.007 366 V HA 0.395 4.515 4.120 0.000 0.000 0.311 366 V C -0.294 175.782 176.094 -0.030 0.000 1.120 366 V CA -1.009 61.288 62.300 -0.005 0.000 0.980 366 V CB 2.348 34.212 31.823 0.068 0.000 1.033 366 V HN 0.628 nan 8.190 nan 0.000 0.429 367 D N 2.195 122.555 120.400 -0.067 0.000 3.134 367 D HA 0.647 5.287 4.640 0.000 0.000 0.248 367 D C 0.007 176.218 176.300 -0.148 0.000 1.273 367 D CA 0.708 54.651 54.000 -0.095 0.000 0.904 367 D CB 0.458 41.194 40.800 -0.106 0.000 1.089 367 D HN 1.120 nan 8.370 nan 0.000 0.478 368 A N 0.832 123.584 122.820 -0.113 0.000 2.606 368 A HA 0.591 4.911 4.320 0.000 0.000 0.293 368 A C -0.530 177.038 177.584 -0.027 0.000 1.082 368 A CA -0.826 51.131 52.037 -0.133 0.000 0.685 368 A CB 1.311 20.146 19.000 -0.276 0.000 1.284 368 A HN 0.183 nan 8.150 nan 0.000 0.408 369 R N 1.161 121.660 120.500 -0.002 0.000 2.235 369 R HA 0.407 4.748 4.340 0.000 0.000 0.338 369 R C -0.825 175.540 176.300 0.108 0.000 1.087 369 R CA -0.189 55.947 56.100 0.059 0.000 0.948 369 R CB 0.269 30.609 30.300 0.067 0.000 1.099 369 R HN 0.608 nan 8.270 nan 0.000 0.483 370 L N 2.904 124.205 121.223 0.129 0.000 2.439 370 L HA 0.102 4.442 4.340 0.000 0.000 0.269 370 L C 0.783 177.767 176.870 0.189 0.000 1.179 370 L CA 0.243 55.187 54.840 0.173 0.000 0.828 370 L CB 0.383 42.546 42.059 0.174 0.000 1.106 370 L HN 0.608 nan 8.230 nan 0.000 0.467 371 F N 0.479 120.432 119.950 0.005 0.000 2.549 371 F HA 0.176 4.704 4.527 0.000 0.000 0.275 371 F C 0.865 176.523 175.800 -0.237 0.000 0.990 371 F CA 0.434 58.395 58.000 -0.066 0.000 1.274 371 F CB 0.711 39.658 39.000 -0.088 0.000 1.064 371 F HN 0.551 nan 8.300 nan 0.000 0.715 372 S N -0.261 115.252 115.700 -0.311 0.000 2.615 372 S HA 0.708 5.179 4.470 0.000 0.000 0.269 372 S C -1.635 172.604 174.600 -0.601 0.000 1.161 372 S CA -0.630 57.016 58.200 -0.924 0.000 0.817 372 S CB 1.805 63.811 63.200 -1.991 0.000 1.131 372 S HN 0.011 nan 8.310 nan 0.000 0.467 373 V N 1.595 121.117 119.914 -0.654 0.000 2.443 373 V HA 0.591 4.711 4.120 0.000 0.000 0.293 373 V C -0.731 175.203 176.094 -0.266 0.000 1.021 373 V CA -0.464 61.575 62.300 -0.435 0.000 0.848 373 V CB 1.174 32.887 31.823 -0.184 0.000 0.998 373 V HN 0.929 nan 8.190 nan 0.000 0.424 374 M N 4.871 124.284 119.600 -0.312 0.000 2.067 374 M HA 0.469 4.949 4.480 0.000 0.000 0.286 374 M C -1.090 175.123 176.300 -0.146 0.000 0.922 374 M CA -0.540 54.694 55.300 -0.111 0.000 0.937 374 M CB 2.131 34.695 32.600 -0.060 0.000 1.550 374 M HN 0.370 nan 8.290 nan 0.000 0.433 375 V N 3.271 123.137 119.914 -0.081 0.000 2.461 375 V HA 0.340 4.460 4.120 0.000 0.000 0.275 375 V C 0.882 176.973 176.094 -0.005 0.000 1.047 375 V CA -0.014 62.242 62.300 -0.073 0.000 0.955 375 V CB 0.925 32.739 31.823 -0.016 0.000 0.988 375 V HN 1.007 nan 8.190 nan 0.000 0.471 376 T N 1.450 115.999 114.554 -0.009 0.000 2.818 376 T HA 0.068 4.418 4.350 0.000 0.000 0.177 376 T C 1.598 176.315 174.700 0.028 0.000 0.760 376 T CA 0.651 62.767 62.100 0.027 0.000 1.490 376 T CB -0.184 68.705 68.868 0.034 0.000 2.555 376 T HN 0.628 nan 8.240 nan 0.000 0.410 377 S N 0.493 116.205 115.700 0.021 0.000 2.483 377 S HA 0.357 4.827 4.470 0.000 0.000 0.221 377 S C 0.530 175.137 174.600 0.011 0.000 1.030 377 S CA -0.321 57.893 58.200 0.023 0.000 0.925 377 S CB -0.299 62.914 63.200 0.021 0.000 0.795 377 S HN 0.518 nan 8.310 nan 0.000 0.511 378 K N 1.640 122.033 120.400 -0.013 0.000 2.477 378 K HA 0.490 4.810 4.320 0.000 0.000 0.255 378 K C -3.241 173.288 176.600 -0.119 0.000 0.952 378 K CA -2.508 53.752 56.287 -0.045 0.000 0.826 378 K CB 2.165 34.647 32.500 -0.029 0.000 1.331 378 K HN -0.003 nan 8.250 nan 0.000 0.437 379 P HA 0.116 nan 4.420 nan 0.000 0.276 379 P C -0.920 176.102 177.300 -0.464 0.000 1.243 379 P CA -0.000 62.841 63.100 -0.431 0.000 0.768 379 P CB 0.476 31.775 31.700 -0.668 0.000 0.856 380 L N 4.360 125.251 121.223 -0.553 0.000 2.307 380 L HA 0.470 4.810 4.340 0.000 0.000 0.284 380 L C 0.051 176.478 176.870 -0.739 0.000 1.023 380 L CA -0.748 53.804 54.840 -0.480 0.000 0.810 380 L CB 0.639 42.507 42.059 -0.318 0.000 1.231 380 L HN 0.250 nan 8.230 nan 0.000 0.423 381 F N 3.511 123.257 119.950 -0.340 0.000 2.382 381 F HA 0.416 4.943 4.527 0.000 0.000 0.361 381 F C -0.015 175.684 175.800 -0.169 0.000 1.109 381 F CA -0.559 57.287 58.000 -0.257 0.000 1.031 381 F CB 1.155 39.977 39.000 -0.297 0.000 1.234 381 F HN 0.218 nan 8.300 nan 0.000 0.445 382 I N 3.746 124.298 120.570 -0.029 0.000 2.379 382 I HA 0.491 4.661 4.170 0.000 0.000 0.290 382 I C 0.391 176.599 176.117 0.151 0.000 1.063 382 I CA 0.230 61.541 61.300 0.019 0.000 1.351 382 I CB 0.339 38.314 38.000 -0.043 0.000 1.410 382 I HN 0.635 nan 8.210 nan 0.000 0.505 383 A N 4.426 127.348 122.820 0.170 0.000 2.437 383 A HA 0.572 4.892 4.320 0.000 0.000 0.292 383 A C 0.661 178.290 177.584 0.075 0.000 1.173 383 A CA -0.510 51.613 52.037 0.142 0.000 0.785 383 A CB 0.743 19.822 19.000 0.131 0.000 1.351 383 A HN 0.683 nan 8.150 nan 0.000 0.431 384 D N -0.132 120.304 120.400 0.060 0.000 2.263 384 D HA -0.189 4.452 4.640 0.000 0.000 0.208 384 D C 1.352 177.709 176.300 0.095 0.000 0.971 384 D CA 1.812 55.871 54.000 0.097 0.000 0.867 384 D CB -0.538 40.295 40.800 0.055 0.000 0.929 384 D HN 0.620 nan 8.370 nan 0.000 0.492 385 I N -3.769 116.715 120.570 -0.143 0.000 3.030 385 I HA 0.425 4.595 4.170 0.000 0.000 0.270 385 I C 1.173 176.917 176.117 -0.621 0.000 1.211 385 I CA 0.476 61.607 61.300 -0.283 0.000 1.479 385 I CB 0.280 37.995 38.000 -0.475 0.000 1.105 385 I HN 0.155 nan 8.210 nan 0.000 0.447 386 G N 2.451 110.750 108.800 -0.834 0.000 2.398 386 G HA2 0.246 4.207 3.960 0.000 0.000 0.251 386 G HA3 0.246 4.207 3.960 0.000 0.000 0.251 386 G C -1.608 173.046 174.900 -0.409 0.000 1.277 386 G CA -0.131 44.186 45.100 -1.304 0.000 0.927 386 G HN 0.317 nan 8.290 nan 0.000 0.477 387 I N -0.568 119.872 120.570 -0.217 0.000 2.436 387 I HA 0.753 4.923 4.170 0.000 0.000 0.289 387 I C 0.141 176.106 176.117 -0.254 0.000 1.010 387 I CA -0.705 60.486 61.300 -0.181 0.000 1.098 387 I CB 1.056 38.730 38.000 -0.543 0.000 1.266 387 I HN 1.003 nan 8.210 nan 0.000 0.434 388 G N 6.237 114.608 108.800 -0.716 0.000 2.356 388 G HA2 0.511 4.472 3.960 0.000 0.000 0.312 388 G HA3 0.511 4.472 3.960 0.000 0.000 0.312 388 G C -0.417 174.153 174.900 -0.550 0.000 1.096 388 G CA -0.389 43.981 45.100 -1.217 0.000 0.950 388 G HN 0.535 nan 8.290 nan 0.000 0.428 389 V N 2.726 122.419 119.914 -0.368 0.000 2.461 389 V HA 0.741 4.861 4.120 0.000 0.000 0.275 389 V C 1.054 177.065 176.094 -0.140 0.000 1.047 389 V CA 0.819 63.004 62.300 -0.192 0.000 0.955 389 V CB 0.125 31.909 31.823 -0.064 0.000 0.988 389 V HN 1.545 nan 8.190 nan 0.000 0.471 390 G N 4.775 113.531 108.800 -0.073 0.000 2.730 390 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 390 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 390 G C -0.720 174.138 174.900 -0.070 0.000 1.343 390 G CA -0.373 44.693 45.100 -0.057 0.000 0.826 390 G HN 1.127 nan 8.290 nan 0.000 0.582 391 I N -0.725 119.800 120.570 -0.076 0.000 2.499 391 I HA 0.764 4.934 4.170 0.000 0.000 0.296 391 I C -2.078 173.930 176.117 -0.183 0.000 0.992 391 I CA -2.784 58.416 61.300 -0.168 0.000 1.297 391 I CB 0.502 38.486 38.000 -0.027 0.000 1.410 391 I HN 0.354 nan 8.210 nan 0.000 0.507 392 P HA 0.370 nan 4.420 nan 0.000 0.289 392 P C -0.676 176.561 177.300 -0.104 0.000 1.299 392 P CA -0.698 62.301 63.100 -0.168 0.000 0.766 392 P CB 0.500 32.086 31.700 -0.190 0.000 1.226 393 R N 0.620 121.074 120.500 -0.077 0.000 2.296 393 R HA 0.316 4.656 4.340 0.000 0.000 0.323 393 R C -0.016 176.247 176.300 -0.061 0.000 1.067 393 R CA 0.225 56.293 56.100 -0.054 0.000 0.946 393 R CB -0.158 30.118 30.300 -0.041 0.000 0.991 393 R HN 0.507 nan 8.270 nan 0.000 0.448 394 M N 3.575 123.145 119.600 -0.050 0.000 2.472 394 M HA 0.347 4.828 4.480 0.000 0.000 0.331 394 M C -0.026 176.249 176.300 -0.042 0.000 1.170 394 M CA -0.563 54.703 55.300 -0.057 0.000 1.009 394 M CB 2.037 34.608 32.600 -0.049 0.000 1.672 394 M HN 0.356 nan 8.290 nan 0.000 0.453 395 K N 1.066 121.439 120.400 -0.045 0.000 2.267 395 K HA 0.536 4.856 4.320 0.000 0.000 0.246 395 K C -1.144 175.445 176.600 -0.019 0.000 0.954 395 K CA -1.126 55.144 56.287 -0.029 0.000 0.824 395 K CB 1.693 34.176 32.500 -0.027 0.000 1.167 395 K HN 0.476 nan 8.250 nan 0.000 0.431 396 K N 1.515 121.910 120.400 -0.007 0.000 2.361 396 K HA 0.080 4.400 4.320 0.000 0.000 0.283 396 K C 0.461 177.079 176.600 0.030 0.000 1.078 396 K CA 0.012 56.304 56.287 0.009 0.000 1.041 396 K CB -0.501 32.003 32.500 0.006 0.000 0.932 396 K HN 0.565 nan 8.250 nan 0.000 0.462 397 I N 0.000 120.603 120.570 0.056 0.000 2.984 397 I HA 0.000 4.170 4.170 0.000 0.000 0.288 397 I CA 0.000 61.356 61.300 0.094 0.000 1.566 397 I CB 0.000 38.085 38.000 0.142 0.000 1.214 397 I HN 0.000 nan 8.210 nan 0.000 0.494