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 2qw8_1_B DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 5 G C 0.000 174.892 174.900 -0.013 0.000 0.946 5 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 6 M N 1.680 121.269 119.600 -0.019 0.000 2.428 6 M HA 0.346 4.843 4.480 0.028 0.000 0.239 6 M C 0.316 176.619 176.300 0.005 0.000 1.121 6 M CA 0.319 55.617 55.300 -0.004 0.000 1.019 6 M CB -0.172 32.425 32.600 -0.006 0.000 1.485 6 M HN 0.032 nan 8.290 nan 0.000 0.484 7 K N 2.047 122.434 120.400 -0.022 0.000 2.484 7 K HA 0.090 4.427 4.320 0.028 0.000 0.280 7 K C 0.218 176.889 176.600 0.118 0.000 1.013 7 K CA 0.207 56.480 56.287 -0.024 0.000 1.029 7 K CB 0.295 32.690 32.500 -0.175 0.000 0.902 7 K HN 0.079 nan 8.250 nan 0.000 0.481 8 S N 2.763 118.606 115.700 0.239 0.000 2.568 8 S HA 0.041 4.528 4.470 0.028 0.000 0.282 8 S C 0.271 175.008 174.600 0.228 0.000 1.338 8 S CA -0.200 58.115 58.200 0.192 0.000 1.045 8 S CB 0.528 63.807 63.200 0.131 0.000 0.873 8 S HN 0.235 nan 8.310 nan 0.000 0.516 9 K N 2.250 122.735 120.400 0.142 0.000 2.234 9 K HA 0.418 4.755 4.320 0.028 0.000 0.282 9 K C -0.616 176.053 176.600 0.114 0.000 1.039 9 K CA -0.031 56.358 56.287 0.170 0.000 0.928 9 K CB 0.685 33.296 32.500 0.185 0.000 1.039 9 K HN 0.481 nan 8.250 nan 0.000 0.470 10 I N 4.080 124.725 120.570 0.125 0.000 2.404 10 I HA 0.220 4.407 4.170 0.028 0.000 0.293 10 I C -0.866 175.316 176.117 0.109 0.000 0.992 10 I CA -1.206 60.127 61.300 0.056 0.000 1.149 10 I CB 1.441 39.412 38.000 -0.049 0.000 1.315 10 I HN 0.338 nan 8.210 nan 0.000 0.446 11 L N 8.458 129.711 121.223 0.049 0.000 2.296 11 L HA 0.617 4.974 4.340 0.028 0.000 0.286 11 L C -0.936 175.907 176.870 -0.045 0.000 1.023 11 L CA -0.017 54.814 54.840 -0.015 0.000 0.812 11 L CB 1.036 43.024 42.059 -0.118 0.000 1.223 11 L HN 0.402 nan 8.230 nan 0.000 0.421 12 I N 5.450 125.959 120.570 -0.102 0.000 2.406 12 I HA 0.346 4.533 4.170 0.028 0.000 0.290 12 I C -0.919 175.130 176.117 -0.114 0.000 0.999 12 I CA -0.378 60.898 61.300 -0.040 0.000 1.124 12 I CB 1.337 39.318 38.000 -0.031 0.000 1.289 12 I HN 0.448 nan 8.210 nan 0.000 0.441 13 F N 3.147 123.188 119.950 0.152 0.000 2.399 13 F HA 0.509 5.053 4.527 0.028 0.000 0.334 13 F C 1.302 177.201 175.800 0.166 0.000 1.097 13 F CA -0.147 57.963 58.000 0.184 0.000 1.076 13 F CB 1.673 40.758 39.000 0.143 0.000 1.162 13 F HN 0.702 nan 8.300 nan 0.000 0.495 14 G N 1.760 110.762 108.800 0.338 0.000 2.160 14 G HA2 -0.260 3.717 3.960 0.028 0.000 0.251 14 G HA3 -0.260 3.717 3.960 0.028 0.000 0.251 14 G C 1.237 176.236 174.900 0.164 0.000 1.008 14 G CA 0.306 45.546 45.100 0.233 0.000 0.724 14 G HN 1.197 nan 8.290 nan 0.000 0.514 15 G N -0.065 108.823 108.800 0.146 0.000 2.479 15 G HA2 0.034 4.011 3.960 0.028 0.000 0.220 15 G HA3 0.034 4.011 3.960 0.028 0.000 0.220 15 G C 1.705 176.743 174.900 0.231 0.000 1.115 15 G CA 2.028 47.183 45.100 0.092 0.000 0.757 15 G HN 1.500 nan 8.290 nan 0.000 0.560 16 T N -1.543 113.166 114.554 0.258 0.000 3.129 16 T HA 0.400 4.767 4.350 0.028 0.000 0.251 16 T C 1.360 176.130 174.700 0.117 0.000 1.117 16 T CA 0.286 62.516 62.100 0.216 0.000 1.034 16 T CB 0.377 69.299 68.868 0.090 0.000 0.968 16 T HN 0.263 nan 8.240 nan 0.000 0.526 17 G N -0.118 108.755 108.800 0.121 0.000 2.651 17 G HA2 0.308 4.285 3.960 0.028 0.000 0.260 17 G HA3 0.308 4.285 3.960 0.028 0.000 0.260 17 G C 0.272 175.238 174.900 0.110 0.000 1.216 17 G CA -0.537 44.635 45.100 0.120 0.000 0.913 17 G HN 0.210 nan 8.290 nan 0.000 0.535 18 Y N 0.269 120.613 120.300 0.073 0.000 2.114 18 Y HA -0.166 4.400 4.550 0.027 0.000 0.282 18 Y C 2.398 178.363 175.900 0.108 0.000 1.165 18 Y CA 2.252 60.417 58.100 0.108 0.000 1.148 18 Y CB -0.004 38.570 38.460 0.190 0.000 0.972 18 Y HN 0.288 nan 8.280 nan 0.000 0.504 19 I N -0.224 120.406 120.570 0.100 0.000 3.081 19 I HA 0.153 4.339 4.170 0.028 0.000 0.274 19 I C 2.395 178.442 176.117 -0.116 0.000 1.178 19 I CA 1.218 62.461 61.300 -0.095 0.000 1.460 19 I CB -0.683 37.239 38.000 -0.131 0.000 1.137 19 I HN 0.230 nan 8.210 nan 0.000 0.443 20 G N 1.057 109.821 108.800 -0.060 0.000 2.442 20 G HA2 -0.377 3.600 3.960 0.028 0.000 0.219 20 G HA3 -0.377 3.600 3.960 0.028 0.000 0.219 20 G C 1.328 176.172 174.900 -0.093 0.000 1.141 20 G CA 1.198 46.259 45.100 -0.066 0.000 0.763 20 G HN 0.642 nan 8.290 nan 0.000 0.554 21 N N -0.623 118.021 118.700 -0.094 0.000 2.289 21 N HA -0.155 4.601 4.740 0.028 0.000 0.184 21 N C 1.820 177.163 175.510 -0.278 0.000 1.016 21 N CA 1.448 54.454 53.050 -0.073 0.000 0.872 21 N CB -0.516 37.944 38.487 -0.045 0.000 0.973 21 N HN 0.372 nan 8.380 nan 0.000 0.433 22 H N -0.404 118.573 119.070 -0.155 0.000 2.462 22 H HA 0.117 4.690 4.556 0.027 0.000 0.292 22 H C 1.711 176.933 175.328 -0.175 0.000 1.049 22 H CA 1.124 57.059 56.048 -0.188 0.000 1.334 22 H CB 0.018 29.619 29.762 -0.268 0.000 1.404 22 H HN 0.410 nan 8.280 nan 0.000 0.544 23 M N -0.277 119.266 119.600 -0.095 0.000 2.193 23 M HA -0.096 4.401 4.480 0.028 0.000 0.265 23 M C 2.476 178.683 176.300 -0.156 0.000 1.071 23 M CA 0.716 55.952 55.300 -0.107 0.000 1.140 23 M CB 0.070 32.598 32.600 -0.119 0.000 1.369 23 M HN -0.033 nan 8.290 nan 0.000 0.423 24 V N 0.857 120.615 119.914 -0.260 0.000 2.295 24 V HA -0.285 3.852 4.120 0.028 0.000 0.246 24 V C 2.195 178.093 176.094 -0.327 0.000 1.049 24 V CA 1.854 63.906 62.300 -0.413 0.000 1.024 24 V CB -0.715 30.551 31.823 -0.927 0.000 0.648 24 V HN 0.441 nan 8.190 nan 0.000 0.447 25 K N 0.209 120.453 120.400 -0.260 0.000 2.057 25 K HA -0.104 4.233 4.320 0.028 0.000 0.207 25 K C 2.259 178.801 176.600 -0.096 0.000 1.049 25 K CA 1.448 57.651 56.287 -0.140 0.000 0.931 25 K CB -0.655 31.802 32.500 -0.072 0.000 0.714 25 K HN 0.559 nan 8.250 nan 0.000 0.440 26 G N 0.491 109.239 108.800 -0.086 0.000 2.418 26 G HA2 -0.271 3.706 3.960 0.028 0.000 0.217 26 G HA3 -0.271 3.706 3.960 0.028 0.000 0.217 26 G C 1.543 176.411 174.900 -0.053 0.000 1.158 26 G CA 0.960 46.019 45.100 -0.068 0.000 0.771 26 G HN 0.288 nan 8.290 nan 0.000 0.545 27 S N -0.071 115.592 115.700 -0.061 0.000 2.356 27 S HA -0.003 4.484 4.470 0.028 0.000 0.223 27 S C 2.436 177.047 174.600 0.018 0.000 1.032 27 S CA 1.045 59.239 58.200 -0.010 0.000 1.005 27 S CB -0.262 62.898 63.200 -0.067 0.000 0.867 27 S HN 0.328 nan 8.310 nan 0.000 0.449 28 L N 1.153 122.343 121.223 -0.055 0.000 2.093 28 L HA -0.044 4.313 4.340 0.028 0.000 0.208 28 L C 2.663 179.503 176.870 -0.051 0.000 1.085 28 L CA 1.516 56.321 54.840 -0.059 0.000 0.755 28 L CB -0.460 41.546 42.059 -0.089 0.000 0.904 28 L HN 0.346 nan 8.230 nan 0.000 0.435 29 K N 0.854 121.223 120.400 -0.052 0.000 2.097 29 K HA -0.151 4.185 4.320 0.028 0.000 0.206 29 K C 1.918 178.479 176.600 -0.066 0.000 1.049 29 K CA 1.213 57.467 56.287 -0.056 0.000 0.933 29 K CB -0.023 32.443 32.500 -0.058 0.000 0.717 29 K HN 0.284 nan 8.250 nan 0.000 0.442 30 L N -0.080 121.114 121.223 -0.050 0.000 2.610 30 L HA 0.097 4.454 4.340 0.028 0.000 0.232 30 L C 1.039 177.810 176.870 -0.166 0.000 1.149 30 L CA 0.558 55.353 54.840 -0.075 0.000 0.872 30 L CB 0.063 42.137 42.059 0.026 0.000 0.992 30 L HN 0.610 nan 8.230 nan 0.000 0.447 31 G N -0.833 107.891 108.800 -0.126 0.000 2.132 31 G HA2 -0.231 3.746 3.960 0.028 0.000 0.234 31 G HA3 -0.231 3.746 3.960 0.028 0.000 0.234 31 G C 0.143 174.927 174.900 -0.193 0.000 0.989 31 G CA -0.420 44.584 45.100 -0.160 0.000 0.676 31 G HN 0.399 nan 8.290 nan 0.000 0.522 32 H N 0.671 119.707 119.070 -0.057 0.000 2.548 32 H HA 0.315 4.887 4.556 0.028 0.000 0.331 32 H C -2.270 173.029 175.328 -0.048 0.000 1.093 32 H CA -1.448 54.576 56.048 -0.041 0.000 1.367 32 H CB 1.316 31.058 29.762 -0.033 0.000 1.455 32 H HN 0.081 nan 8.280 nan 0.000 0.519 33 P HA 0.033 nan 4.420 nan 0.000 0.267 33 P C -0.588 176.719 177.300 0.011 0.000 1.209 33 P CA 0.265 63.369 63.100 0.007 0.000 0.763 33 P CB 0.560 32.297 31.700 0.061 0.000 0.816 34 T N 3.720 118.196 114.554 -0.129 0.000 2.809 34 T HA 0.400 4.767 4.350 0.028 0.000 0.284 34 T C -0.769 173.791 174.700 -0.233 0.000 0.992 34 T CA -0.276 61.760 62.100 -0.107 0.000 0.957 34 T CB 0.285 69.078 68.868 -0.126 0.000 0.942 34 T HN 0.124 nan 8.240 nan 0.000 0.439 35 Y N 1.450 121.705 120.300 -0.074 0.000 2.341 35 Y HA 0.558 5.125 4.550 0.028 0.000 0.337 35 Y C 0.033 175.873 175.900 -0.101 0.000 1.014 35 Y CA -1.016 57.042 58.100 -0.069 0.000 1.111 35 Y CB 1.373 39.797 38.460 -0.059 0.000 1.194 35 Y HN 0.313 nan 8.280 nan 0.000 0.462 36 V N 5.067 125.009 119.914 0.047 0.000 2.378 36 V HA 0.220 4.357 4.120 0.028 0.000 0.288 36 V C -0.724 175.405 176.094 0.059 0.000 1.016 36 V CA -0.999 61.310 62.300 0.015 0.000 0.840 36 V CB 0.962 32.798 31.823 0.023 0.000 0.994 36 V HN 0.547 nan 8.190 nan 0.000 0.431 37 F N 3.979 123.827 119.950 -0.169 0.000 2.410 37 F HA 0.648 5.192 4.527 0.028 0.000 0.348 37 F C 0.446 176.255 175.800 0.016 0.000 1.106 37 F CA 0.509 58.431 58.000 -0.129 0.000 1.163 37 F CB 1.404 40.181 39.000 -0.372 0.000 1.129 37 F HN 0.534 nan 8.300 nan 0.000 0.516 38 T N 5.961 120.313 114.554 -0.338 0.000 2.923 38 T HA 0.451 4.818 4.350 0.028 0.000 0.311 38 T C -0.587 173.961 174.700 -0.255 0.000 1.183 38 T CA -0.824 61.185 62.100 -0.150 0.000 1.020 38 T CB 0.915 69.749 68.868 -0.057 0.000 1.165 38 T HN 0.680 nan 8.240 nan 0.000 0.482 39 R N 3.498 123.945 120.500 -0.088 0.000 2.643 39 R HA 0.224 4.581 4.340 0.028 0.000 0.270 39 R C -1.679 174.575 176.300 -0.076 0.000 1.061 39 R CA -1.375 54.686 56.100 -0.065 0.000 1.107 39 R CB 0.384 30.693 30.300 0.016 0.000 0.999 39 R HN 0.448 nan 8.270 nan 0.000 0.460 40 P HA -0.140 nan 4.420 nan 0.000 0.220 40 P C 0.210 177.491 177.300 -0.031 0.000 1.148 40 P CA 1.146 64.215 63.100 -0.052 0.000 0.803 40 P CB 0.169 31.848 31.700 -0.036 0.000 0.782 41 N N -1.946 116.744 118.700 -0.017 0.000 2.230 41 N HA 0.020 4.777 4.740 0.028 0.000 0.202 41 N C 0.223 175.727 175.510 -0.009 0.000 1.119 41 N CA 0.057 53.102 53.050 -0.009 0.000 0.851 41 N CB -0.420 38.069 38.487 0.002 0.000 0.990 41 N HN -0.118 nan 8.380 nan 0.000 0.497 42 S N 0.883 116.575 115.700 -0.013 0.000 2.558 42 S HA 0.027 4.514 4.470 0.028 0.000 0.288 42 S C 1.263 175.850 174.600 -0.022 0.000 1.318 42 S CA 0.033 58.227 58.200 -0.011 0.000 1.056 42 S CB 0.400 63.592 63.200 -0.013 0.000 0.853 42 S HN 0.480 nan 8.310 nan 0.000 0.505 43 S N 3.486 119.174 115.700 -0.019 0.000 2.593 43 S HA 0.193 4.680 4.470 0.028 0.000 0.217 43 S C 0.576 175.148 174.600 -0.047 0.000 0.966 43 S CA -0.255 57.928 58.200 -0.028 0.000 0.914 43 S CB -0.023 63.165 63.200 -0.019 0.000 0.776 43 S HN 0.644 nan 8.310 nan 0.000 0.523 44 K N 3.062 123.428 120.400 -0.057 0.000 3.225 44 K HA 0.096 4.433 4.320 0.028 0.000 0.282 44 K C 1.457 177.978 176.600 -0.132 0.000 1.060 44 K CA 0.556 56.784 56.287 -0.099 0.000 1.186 44 K CB -0.882 31.558 32.500 -0.100 0.000 1.214 44 K HN 0.720 nan 8.250 nan 0.000 0.428 45 T N -2.402 112.092 114.554 -0.100 0.000 2.746 45 T HA -0.183 4.183 4.350 0.028 0.000 0.267 45 T C 2.073 176.699 174.700 -0.124 0.000 1.039 45 T CA 1.989 64.030 62.100 -0.098 0.000 1.142 45 T CB -0.401 68.427 68.868 -0.068 0.000 0.866 45 T HN 0.350 nan 8.240 nan 0.000 0.444 46 T N 0.269 114.747 114.554 -0.127 0.000 2.942 46 T HA 0.107 4.474 4.350 0.028 0.000 0.265 46 T C 1.872 176.446 174.700 -0.210 0.000 1.062 46 T CA 0.781 62.800 62.100 -0.135 0.000 1.139 46 T CB -0.577 68.228 68.868 -0.104 0.000 0.883 46 T HN 0.245 nan 8.240 nan 0.000 0.468 47 L N 0.649 121.697 121.223 -0.291 0.000 2.109 47 L HA 0.317 4.674 4.340 0.028 0.000 0.207 47 L C 2.228 178.628 176.870 -0.784 0.000 1.086 47 L CA 1.278 55.807 54.840 -0.517 0.000 0.760 47 L CB -0.778 40.962 42.059 -0.531 0.000 0.910 47 L HN 0.274 nan 8.230 nan 0.000 0.437 48 L N -0.659 120.260 121.223 -0.506 0.000 2.093 48 L HA -0.190 4.166 4.340 0.028 0.000 0.208 48 L C 2.182 178.949 176.870 -0.171 0.000 1.085 48 L CA 1.541 56.179 54.840 -0.337 0.000 0.755 48 L CB -0.574 41.395 42.059 -0.149 0.000 0.904 48 L HN 0.312 nan 8.230 nan 0.000 0.435 49 D N -0.163 120.144 120.400 -0.155 0.000 2.178 49 D HA -0.234 4.423 4.640 0.028 0.000 0.202 49 D C 2.113 178.373 176.300 -0.065 0.000 0.974 49 D CA 0.958 54.907 54.000 -0.084 0.000 0.841 49 D CB 0.226 40.979 40.800 -0.079 0.000 0.953 49 D HN 0.264 nan 8.370 nan 0.000 0.478 50 E N -0.735 119.393 120.200 -0.120 0.000 2.047 50 E HA -0.176 4.191 4.350 0.028 0.000 0.191 50 E C 2.013 178.665 176.600 0.087 0.000 0.987 50 E CA 0.747 57.113 56.400 -0.056 0.000 0.799 50 E CB -0.283 29.347 29.700 -0.118 0.000 0.752 50 E HN 0.419 nan 8.360 nan 0.000 0.449 51 F N 0.794 120.706 119.950 -0.065 0.000 2.120 51 F HA -0.269 4.275 4.527 0.028 0.000 0.300 51 F C 2.843 178.602 175.800 -0.068 0.000 1.095 51 F CA 1.061 59.020 58.000 -0.069 0.000 1.249 51 F CB -0.188 38.769 39.000 -0.071 0.000 0.995 51 F HN 0.211 nan 8.300 nan 0.000 0.480 52 Q N 0.691 120.576 119.800 0.141 0.000 2.084 52 Q HA -0.203 4.154 4.340 0.028 0.000 0.202 52 Q C 2.247 178.257 176.000 0.017 0.000 0.978 52 Q CA 2.185 58.016 55.803 0.046 0.000 0.844 52 Q CB -0.074 28.673 28.738 0.017 0.000 0.898 52 Q HN 0.381 nan 8.270 nan 0.000 0.426 53 S N -0.404 115.307 115.700 0.018 0.000 2.447 53 S HA -0.081 4.406 4.470 0.028 0.000 0.233 53 S C 1.683 176.285 174.600 0.003 0.000 1.006 53 S CA 0.708 58.909 58.200 0.002 0.000 0.957 53 S CB -0.229 62.969 63.200 -0.003 0.000 0.773 53 S HN 0.431 nan 8.310 nan 0.000 0.507 54 L N 0.689 121.924 121.223 0.020 0.000 2.558 54 L HA 0.317 4.674 4.340 0.028 0.000 0.225 54 L C 1.924 178.780 176.870 -0.024 0.000 1.128 54 L CA 0.500 55.343 54.840 0.004 0.000 0.868 54 L CB -0.304 41.770 42.059 0.025 0.000 1.006 54 L HN 0.639 nan 8.230 nan 0.000 0.454 55 G N -0.532 108.251 108.800 -0.028 0.000 2.184 55 G HA2 -0.192 3.784 3.960 0.028 0.000 0.206 55 G HA3 -0.192 3.784 3.960 0.028 0.000 0.206 55 G C 0.368 175.213 174.900 -0.092 0.000 0.995 55 G CA -0.171 44.894 45.100 -0.058 0.000 0.651 55 G HN 0.410 nan 8.290 nan 0.000 0.511 56 A N 0.163 122.935 122.820 -0.080 0.000 2.407 56 A HA 0.681 5.018 4.320 0.028 0.000 0.248 56 A C 0.427 177.931 177.584 -0.132 0.000 1.082 56 A CA 0.180 52.141 52.037 -0.127 0.000 0.785 56 A CB 0.269 19.203 19.000 -0.109 0.000 1.020 56 A HN 0.753 nan 8.150 nan 0.000 0.489 57 I N 3.233 123.663 120.570 -0.234 0.000 2.312 57 I HA 0.171 4.358 4.170 0.028 0.000 0.290 57 I C -0.528 175.537 176.117 -0.086 0.000 1.008 57 I CA -0.437 60.729 61.300 -0.224 0.000 1.226 57 I CB 0.876 38.566 38.000 -0.517 0.000 1.371 57 I HN 0.391 nan 8.210 nan 0.000 0.468 58 I N 7.644 128.201 120.570 -0.022 0.000 2.395 58 I HA 0.258 4.445 4.170 0.028 0.000 0.289 58 I C 0.076 176.203 176.117 0.016 0.000 1.023 58 I CA -0.493 60.815 61.300 0.013 0.000 1.350 58 I CB 1.356 39.365 38.000 0.014 0.000 1.409 58 I HN 0.140 nan 8.210 nan 0.000 0.507 59 V N 7.178 127.096 119.914 0.006 0.000 2.409 59 V HA 0.323 4.460 4.120 0.028 0.000 0.290 59 V C 0.181 176.130 176.094 -0.240 0.000 1.017 59 V CA -1.001 61.288 62.300 -0.020 0.000 0.841 59 V CB 1.605 33.508 31.823 0.134 0.000 1.003 59 V HN 0.605 nan 8.190 nan 0.000 0.426 60 K N 3.185 123.456 120.400 -0.215 0.000 2.201 60 K HA 0.774 5.111 4.320 0.028 0.000 0.278 60 K C 0.352 176.723 176.600 -0.381 0.000 1.027 60 K CA -0.119 55.984 56.287 -0.307 0.000 0.909 60 K CB 1.859 34.268 32.500 -0.152 0.000 1.062 60 K HN 0.957 nan 8.250 nan 0.000 0.465 61 G N 1.590 110.045 108.800 -0.575 0.000 2.349 61 G HA2 0.145 4.122 3.960 0.028 0.000 0.294 61 G HA3 0.145 4.122 3.960 0.028 0.000 0.294 61 G C -1.646 173.198 174.900 -0.093 0.000 1.380 61 G CA -0.671 44.252 45.100 -0.294 0.000 0.811 61 G HN 0.354 nan 8.290 nan 0.000 0.519 62 E N -0.060 120.288 120.200 0.245 0.000 2.221 62 E HA 0.424 4.791 4.350 0.028 0.000 0.268 62 E C 1.171 178.035 176.600 0.440 0.000 0.933 62 E CA -0.847 55.737 56.400 0.307 0.000 0.809 62 E CB 2.300 32.103 29.700 0.172 0.000 1.190 62 E HN 0.369 nan 8.360 nan 0.000 0.406 63 L N 0.809 122.240 121.223 0.347 0.000 2.265 63 L HA -0.165 4.192 4.340 0.028 0.000 0.215 63 L C 1.090 178.033 176.870 0.121 0.000 1.117 63 L CA 0.851 55.798 54.840 0.179 0.000 0.782 63 L CB -0.109 42.006 42.059 0.093 0.000 0.914 63 L HN 0.348 nan 8.230 nan 0.000 0.441 64 D N 0.275 120.758 120.400 0.138 0.000 2.371 64 D HA -0.082 4.575 4.640 0.028 0.000 0.221 64 D C 0.579 176.954 176.300 0.126 0.000 0.986 64 D CA 0.685 54.751 54.000 0.109 0.000 0.899 64 D CB 0.004 40.859 40.800 0.092 0.000 0.902 64 D HN 0.388 nan 8.370 nan 0.000 0.530 65 E N 0.157 120.450 120.200 0.155 0.000 1.892 65 E HA 0.000 4.367 4.350 0.028 0.000 0.271 65 E C 0.739 177.416 176.600 0.128 0.000 1.146 65 E CA -0.165 56.323 56.400 0.147 0.000 1.096 65 E CB 0.398 30.204 29.700 0.176 0.000 1.155 65 E HN 0.254 nan 8.360 nan 0.000 0.458 66 H N 2.928 122.019 119.070 0.035 0.000 2.319 66 H HA -0.201 4.372 4.556 0.028 0.000 0.297 66 H C 1.386 176.721 175.328 0.011 0.000 1.097 66 H CA 2.298 58.351 56.048 0.009 0.000 1.285 66 H CB 0.439 30.203 29.762 0.003 0.000 1.368 66 H HN 0.418 nan 8.280 nan 0.000 0.495 67 E N 0.131 120.294 120.200 -0.061 0.000 2.077 67 E HA -0.207 4.160 4.350 0.028 0.000 0.193 67 E C 2.271 178.816 176.600 -0.092 0.000 0.989 67 E CA 1.099 57.431 56.400 -0.114 0.000 0.800 67 E CB -0.077 29.623 29.700 -0.000 0.000 0.746 67 E HN 0.495 nan 8.360 nan 0.000 0.452 68 K N 1.229 121.622 120.400 -0.011 0.000 2.026 68 K HA -0.153 4.184 4.320 0.028 0.000 0.208 68 K C 2.216 178.816 176.600 0.000 0.000 1.048 68 K CA 0.935 57.245 56.287 0.038 0.000 0.929 68 K CB -0.072 32.509 32.500 0.136 0.000 0.713 68 K HN 0.070 nan 8.250 nan 0.000 0.439 69 L N 0.668 121.860 121.223 -0.051 0.000 2.042 69 L HA -0.200 4.157 4.340 0.028 0.000 0.210 69 L C 2.440 179.223 176.870 -0.146 0.000 1.076 69 L CA 0.998 55.770 54.840 -0.112 0.000 0.749 69 L CB -0.456 41.512 42.059 -0.151 0.000 0.893 69 L HN 0.061 nan 8.230 nan 0.000 0.432 70 V N -0.489 119.286 119.914 -0.233 0.000 2.295 70 V HA -0.228 3.909 4.120 0.028 0.000 0.246 70 V C 2.486 178.503 176.094 -0.129 0.000 1.049 70 V CA 1.595 63.767 62.300 -0.214 0.000 1.024 70 V CB -0.459 31.186 31.823 -0.297 0.000 0.648 70 V HN 0.422 nan 8.190 nan 0.000 0.447 71 E N -0.239 119.899 120.200 -0.103 0.000 2.204 71 E HA -0.149 4.218 4.350 0.028 0.000 0.194 71 E C 1.995 178.550 176.600 -0.075 0.000 0.989 71 E CA 0.797 57.156 56.400 -0.069 0.000 0.824 71 E CB -0.274 29.402 29.700 -0.040 0.000 0.756 71 E HN 0.485 nan 8.360 nan 0.000 0.477 72 L N 0.201 121.376 121.223 -0.079 0.000 2.095 72 L HA -0.032 4.325 4.340 0.028 0.000 0.204 72 L C 2.021 178.792 176.870 -0.165 0.000 1.080 72 L CA 1.263 56.035 54.840 -0.114 0.000 0.759 72 L CB -0.360 41.661 42.059 -0.063 0.000 0.914 72 L HN -0.020 nan 8.230 nan 0.000 0.439 73 M N -0.287 119.239 119.600 -0.123 0.000 2.149 73 M HA -0.219 4.278 4.480 0.028 0.000 0.261 73 M C 2.071 178.306 176.300 -0.110 0.000 1.064 73 M CA 1.554 56.787 55.300 -0.112 0.000 1.102 73 M CB -1.068 31.474 32.600 -0.097 0.000 1.369 73 M HN 0.271 nan 8.290 nan 0.000 0.408 74 K N 0.068 120.408 120.400 -0.099 0.000 2.442 74 K HA -0.119 4.218 4.320 0.028 0.000 0.198 74 K C 1.634 178.181 176.600 -0.087 0.000 1.044 74 K CA 0.796 57.036 56.287 -0.077 0.000 0.948 74 K CB -0.004 32.459 32.500 -0.061 0.000 0.762 74 K HN 0.408 nan 8.250 nan 0.000 0.472 75 K N 0.474 120.790 120.400 -0.140 0.000 2.361 75 K HA 0.040 4.377 4.320 0.028 0.000 0.194 75 K C 0.665 177.149 176.600 -0.194 0.000 1.032 75 K CA 0.110 56.298 56.287 -0.165 0.000 1.048 75 K CB 0.727 33.083 32.500 -0.240 0.000 0.842 75 K HN -0.003 nan 8.250 nan 0.000 0.526 76 V N -2.278 117.520 119.914 -0.193 0.000 3.166 76 V HA 0.361 4.498 4.120 0.028 0.000 0.317 76 V C -0.170 175.895 176.094 -0.048 0.000 1.136 76 V CA -0.760 61.461 62.300 -0.132 0.000 1.035 76 V CB 1.879 33.595 31.823 -0.179 0.000 1.110 76 V HN -0.121 nan 8.190 nan 0.000 0.450 77 D N -0.257 120.139 120.400 -0.006 0.000 2.531 77 D HA 0.245 4.902 4.640 0.028 0.000 0.263 77 D C 0.164 176.480 176.300 0.026 0.000 1.057 77 D CA 0.781 54.789 54.000 0.013 0.000 0.909 77 D CB 1.457 42.275 40.800 0.030 0.000 1.236 77 D HN 0.394 nan 8.370 nan 0.000 0.494 78 V N 1.787 121.721 119.914 0.033 0.000 2.604 78 V HA 0.429 4.566 4.120 0.028 0.000 0.305 78 V C -0.198 175.953 176.094 0.095 0.000 1.043 78 V CA -0.773 61.564 62.300 0.062 0.000 0.888 78 V CB 2.781 34.619 31.823 0.025 0.000 0.995 78 V HN -0.206 nan 8.190 nan 0.000 0.429 79 V N 5.710 125.737 119.914 0.189 0.000 2.487 79 V HA 0.575 4.711 4.120 0.028 0.000 0.298 79 V C -0.478 175.873 176.094 0.430 0.000 1.028 79 V CA -0.372 62.097 62.300 0.281 0.000 0.860 79 V CB 1.847 33.822 31.823 0.255 0.000 0.991 79 V HN 0.689 nan 8.190 nan 0.000 0.427 80 I N 3.169 123.961 120.570 0.371 0.000 2.498 80 I HA 0.501 4.688 4.170 0.028 0.000 0.290 80 I C -0.203 176.182 176.117 0.446 0.000 1.032 80 I CA -0.354 61.163 61.300 0.361 0.000 1.073 80 I CB 2.267 40.411 38.000 0.240 0.000 1.251 80 I HN 0.597 nan 8.210 nan 0.000 0.426 81 S N 4.358 120.327 115.700 0.447 0.000 2.449 81 S HA 0.721 5.207 4.470 0.028 0.000 0.310 81 S C 0.022 174.857 174.600 0.391 0.000 1.096 81 S CA -0.332 58.129 58.200 0.434 0.000 1.095 81 S CB 1.391 64.820 63.200 0.382 0.000 1.007 81 S HN 0.721 nan 8.310 nan 0.000 0.474 82 A N 5.832 128.834 122.820 0.304 0.000 2.749 82 A HA 0.447 4.784 4.320 0.028 0.000 0.299 82 A C 0.108 177.805 177.584 0.187 0.000 1.105 82 A CA -0.440 51.728 52.037 0.218 0.000 0.987 82 A CB -0.180 18.855 19.000 0.058 0.000 1.180 82 A HN 0.757 nan 8.150 nan 0.000 0.528 83 L N 0.329 121.669 121.223 0.195 0.000 2.464 83 L HA 0.442 4.799 4.340 0.028 0.000 0.264 83 L C 1.076 177.991 176.870 0.074 0.000 1.199 83 L CA -0.380 54.547 54.840 0.145 0.000 0.818 83 L CB 0.853 42.996 42.059 0.141 0.000 1.102 83 L HN 0.412 nan 8.230 nan 0.000 0.473 84 A N 1.496 124.347 122.820 0.052 0.000 2.272 84 A HA 0.323 4.660 4.320 0.028 0.000 0.275 84 A C 0.875 178.479 177.584 0.032 0.000 1.096 84 A CA -0.245 51.776 52.037 -0.025 0.000 0.822 84 A CB 0.071 19.076 19.000 0.008 0.000 1.088 84 A HN 0.702 nan 8.150 nan 0.000 0.495 85 F N 0.176 120.180 119.950 0.091 0.000 2.085 85 F HA -0.179 4.365 4.527 0.027 0.000 0.299 85 F C -0.419 175.449 175.800 0.113 0.000 1.096 85 F CA 2.490 60.567 58.000 0.128 0.000 1.227 85 F CB -1.149 37.983 39.000 0.220 0.000 0.983 85 F HN 0.405 nan 8.300 nan 0.000 0.482 86 P HA -0.154 nan 4.420 nan 0.000 0.225 86 P C 0.650 178.042 177.300 0.154 0.000 1.148 86 P CA 1.276 64.494 63.100 0.197 0.000 0.779 86 P CB 0.018 31.811 31.700 0.155 0.000 0.780 87 Q N -1.803 118.086 119.800 0.148 0.000 2.198 87 Q HA 0.151 4.507 4.340 0.028 0.000 0.209 87 Q C 1.503 177.573 176.000 0.118 0.000 0.848 87 Q CA -0.102 55.774 55.803 0.122 0.000 0.974 87 Q CB -0.394 28.412 28.738 0.112 0.000 1.115 87 Q HN 0.129 nan 8.270 nan 0.000 0.494 88 I N 0.055 120.709 120.570 0.141 0.000 2.127 88 I HA -0.278 3.909 4.170 0.028 0.000 0.241 88 I C 1.680 177.867 176.117 0.117 0.000 1.075 88 I CA 1.659 63.031 61.300 0.120 0.000 1.334 88 I CB -0.789 37.301 38.000 0.150 0.000 1.040 88 I HN 0.335 nan 8.210 nan 0.000 0.405 89 L N 0.073 121.391 121.223 0.158 0.000 2.465 89 L HA -0.123 4.234 4.340 0.028 0.000 0.224 89 L C 1.728 178.753 176.870 0.257 0.000 1.145 89 L CA 0.599 55.594 54.840 0.259 0.000 0.834 89 L CB -0.559 41.625 42.059 0.208 0.000 0.944 89 L HN 0.237 nan 8.230 nan 0.000 0.451 90 D N 0.160 120.648 120.400 0.145 0.000 2.350 90 D HA -0.147 4.509 4.640 0.028 0.000 0.216 90 D C 1.947 178.280 176.300 0.054 0.000 0.968 90 D CA 0.750 54.812 54.000 0.103 0.000 0.894 90 D CB 0.101 40.947 40.800 0.078 0.000 0.909 90 D HN 0.469 nan 8.370 nan 0.000 0.520 91 Q N -0.684 119.136 119.800 0.034 0.000 2.437 91 Q HA -0.071 4.286 4.340 0.028 0.000 0.210 91 Q C 1.484 177.410 176.000 -0.124 0.000 0.972 91 Q CA 0.368 56.130 55.803 -0.068 0.000 0.903 91 Q CB -0.065 28.652 28.738 -0.035 0.000 0.967 91 Q HN 0.324 nan 8.270 nan 0.000 0.486 92 F N 0.966 120.894 119.950 -0.036 0.000 2.365 92 F HA -0.130 4.413 4.527 0.028 0.000 0.300 92 F C 1.912 177.666 175.800 -0.076 0.000 1.090 92 F CA 1.045 59.019 58.000 -0.044 0.000 1.408 92 F CB 0.194 39.177 39.000 -0.029 0.000 1.060 92 F HN -0.034 nan 8.300 nan 0.000 0.534 93 K N 0.041 120.476 120.400 0.059 0.000 2.103 93 K HA -0.069 4.267 4.320 0.028 0.000 0.204 93 K C 1.944 178.474 176.600 -0.116 0.000 1.052 93 K CA 1.194 57.479 56.287 -0.003 0.000 0.945 93 K CB -0.139 32.352 32.500 -0.015 0.000 0.722 93 K HN 0.268 nan 8.250 nan 0.000 0.443 94 I N 0.830 121.236 120.570 -0.273 0.000 2.202 94 I HA -0.243 3.944 4.170 0.028 0.000 0.242 94 I C 2.247 178.127 176.117 -0.394 0.000 1.091 94 I CA 0.635 61.654 61.300 -0.468 0.000 1.368 94 I CB -0.139 37.442 38.000 -0.698 0.000 1.058 94 I HN 0.086 nan 8.210 nan 0.000 0.410 95 L N 1.123 122.138 121.223 -0.346 0.000 2.083 95 L HA -0.220 4.137 4.340 0.028 0.000 0.209 95 L C 2.340 179.131 176.870 -0.132 0.000 1.083 95 L CA 1.913 56.572 54.840 -0.302 0.000 0.752 95 L CB -0.638 41.279 42.059 -0.237 0.000 0.899 95 L HN 0.166 nan 8.230 nan 0.000 0.433 96 E N -0.324 119.855 120.200 -0.036 0.000 2.072 96 E HA -0.152 4.215 4.350 0.028 0.000 0.191 96 E C 2.127 178.776 176.600 0.082 0.000 0.985 96 E CA 1.453 57.882 56.400 0.047 0.000 0.801 96 E CB -0.306 29.434 29.700 0.068 0.000 0.750 96 E HN 0.531 nan 8.360 nan 0.000 0.452 97 A N 0.362 123.201 122.820 0.032 0.000 1.930 97 A HA -0.097 4.240 4.320 0.028 0.000 0.217 97 A C 2.300 179.830 177.584 -0.090 0.000 1.175 97 A CA 1.247 53.257 52.037 -0.045 0.000 0.627 97 A CB -0.608 18.309 19.000 -0.139 0.000 0.815 97 A HN 0.348 nan 8.150 nan 0.000 0.443 98 I N -0.469 120.017 120.570 -0.140 0.000 2.179 98 I HA -0.286 3.901 4.170 0.028 0.000 0.242 98 I C 2.454 178.525 176.117 -0.077 0.000 1.088 98 I CA 1.636 62.847 61.300 -0.148 0.000 1.357 98 I CB -0.280 37.561 38.000 -0.264 0.000 1.051 98 I HN 0.309 nan 8.210 nan 0.000 0.409 99 K N 0.261 120.630 120.400 -0.051 0.000 2.057 99 K HA -0.133 4.204 4.320 0.028 0.000 0.207 99 K C 2.033 178.634 176.600 0.002 0.000 1.049 99 K CA 1.265 57.545 56.287 -0.011 0.000 0.931 99 K CB -0.218 32.287 32.500 0.009 0.000 0.714 99 K HN 0.154 nan 8.250 nan 0.000 0.440 100 V N 1.339 121.262 119.914 0.015 0.000 2.307 100 V HA -0.239 3.898 4.120 0.028 0.000 0.245 100 V C 2.361 178.449 176.094 -0.010 0.000 1.045 100 V CA 2.019 64.333 62.300 0.023 0.000 1.024 100 V CB -0.682 31.180 31.823 0.065 0.000 0.651 100 V HN 0.357 nan 8.190 nan 0.000 0.449 101 A N -0.456 122.342 122.820 -0.037 0.000 1.877 101 A HA 0.081 4.418 4.320 0.028 0.000 0.216 101 A C 2.352 179.919 177.584 -0.029 0.000 1.186 101 A CA 2.188 54.199 52.037 -0.044 0.000 0.620 101 A CB -1.044 17.917 19.000 -0.065 0.000 0.822 101 A HN 1.297 nan 8.150 nan 0.000 0.443 102 G N -0.395 108.390 108.800 -0.025 0.000 2.212 102 G HA2 -0.369 3.608 3.960 0.028 0.000 0.266 102 G HA3 -0.369 3.608 3.960 0.028 0.000 0.266 102 G C 0.584 175.477 174.900 -0.011 0.000 0.978 102 G CA 0.924 46.016 45.100 -0.013 0.000 0.632 102 G HN 1.014 nan 8.290 nan 0.000 0.537 103 N N 0.174 118.863 118.700 -0.018 0.000 2.236 103 N HA 0.159 4.915 4.740 0.028 0.000 0.196 103 N C 0.586 176.090 175.510 -0.009 0.000 1.114 103 N CA -0.224 52.818 53.050 -0.013 0.000 0.859 103 N CB 0.521 38.997 38.487 -0.019 0.000 0.982 103 N HN 0.287 nan 8.380 nan 0.000 0.493 104 I N 2.054 122.618 120.570 -0.011 0.000 2.556 104 I HA 0.035 4.222 4.170 0.028 0.000 0.284 104 I C 1.273 177.404 176.117 0.023 0.000 1.114 104 I CA 0.064 61.366 61.300 0.003 0.000 1.418 104 I CB 1.120 39.116 38.000 -0.006 0.000 1.394 104 I HN -0.017 nan 8.210 nan 0.000 0.552 105 K N 5.090 125.508 120.400 0.031 0.000 2.356 105 K HA 0.137 4.474 4.320 0.028 0.000 0.195 105 K C 0.543 177.169 176.600 0.043 0.000 1.037 105 K CA 0.209 56.514 56.287 0.030 0.000 1.014 105 K CB 0.224 32.738 32.500 0.023 0.000 0.815 105 K HN 0.436 nan 8.250 nan 0.000 0.507 106 R N -0.501 120.047 120.500 0.079 0.000 2.633 106 R HA 0.291 4.648 4.340 0.028 0.000 0.255 106 R C -2.196 174.242 176.300 0.230 0.000 1.106 106 R CA -0.418 55.749 56.100 0.111 0.000 0.959 106 R CB 0.756 31.095 30.300 0.065 0.000 1.259 106 R HN 0.010 nan 8.270 nan 0.000 0.453 107 F N 5.181 125.173 119.950 0.070 0.000 2.518 107 F HA 0.604 5.148 4.527 0.028 0.000 0.323 107 F C -1.509 174.369 175.800 0.131 0.000 1.129 107 F CA -1.224 56.833 58.000 0.095 0.000 0.920 107 F CB 1.177 40.226 39.000 0.083 0.000 1.160 107 F HN 0.370 nan 8.300 nan 0.000 0.440 108 L N 8.740 129.850 121.223 -0.188 0.000 2.295 108 L HA 0.469 4.826 4.340 0.028 0.000 0.281 108 L C -2.164 174.332 176.870 -0.624 0.000 1.018 108 L CA -1.982 52.682 54.840 -0.293 0.000 0.841 108 L CB 1.127 43.217 42.059 0.050 0.000 1.218 108 L HN 0.395 nan 8.230 nan 0.000 0.424 109 P HA 0.052 nan 4.420 nan 0.000 0.274 109 P C -0.208 176.910 177.300 -0.304 0.000 1.256 109 P CA -0.522 62.178 63.100 -0.667 0.000 0.795 109 P CB 0.897 32.249 31.700 -0.580 0.000 1.038 110 S N 0.799 116.444 115.700 -0.091 0.000 3.065 110 S HA 0.069 4.556 4.470 0.028 0.000 0.311 110 S C 0.409 174.932 174.600 -0.129 0.000 1.204 110 S CA -0.246 57.992 58.200 0.062 0.000 1.040 110 S CB -1.343 61.948 63.200 0.152 0.000 1.436 110 S HN 0.236 nan 8.310 nan 0.000 0.532 111 D N 2.868 122.989 120.400 -0.464 0.000 2.928 111 D HA 0.179 4.836 4.640 0.028 0.000 0.265 111 D C 0.296 176.472 176.300 -0.207 0.000 1.542 111 D CA 0.106 53.884 54.000 -0.371 0.000 1.133 111 D CB -0.410 40.111 40.800 -0.465 0.000 1.057 111 D HN 0.626 nan 8.370 nan 0.000 0.331 112 F N 0.554 120.509 119.950 0.008 0.000 3.004 112 F HA -0.157 4.387 4.527 0.029 0.000 0.264 112 F C 1.010 176.841 175.800 0.052 0.000 0.979 112 F CA 0.270 58.328 58.000 0.098 0.000 0.896 112 F CB -1.406 37.748 39.000 0.258 0.000 0.813 112 F HN 0.226 nan 8.300 nan 0.000 0.804 113 G N -0.949 107.891 108.800 0.066 0.000 3.159 113 G HA2 0.531 4.508 3.960 0.028 0.000 0.150 113 G HA3 0.531 4.508 3.960 0.028 0.000 0.150 113 G C -0.268 174.649 174.900 0.029 0.000 1.193 113 G CA -0.035 45.081 45.100 0.027 0.000 1.177 113 G HN 0.652 nan 8.290 nan 0.000 0.635 114 V N -1.031 118.910 119.914 0.045 0.000 3.133 114 V HA 0.628 4.765 4.120 0.028 0.000 0.305 114 V C 0.129 176.207 176.094 -0.026 0.000 1.084 114 V CA -0.500 61.822 62.300 0.038 0.000 1.089 114 V CB 1.631 33.494 31.823 0.068 0.000 1.073 114 V HN 0.489 nan 8.190 nan 0.000 0.477 115 E N 2.534 122.708 120.200 -0.044 0.000 1.924 115 E HA 0.090 4.457 4.350 0.028 0.000 0.261 115 E C 1.318 177.813 176.600 -0.176 0.000 1.088 115 E CA -0.042 56.276 56.400 -0.137 0.000 0.909 115 E CB 0.618 30.178 29.700 -0.234 0.000 1.112 115 E HN 0.940 nan 8.360 nan 0.000 0.425 116 E N 2.692 122.782 120.200 -0.182 0.000 2.267 116 E HA -0.224 4.143 4.350 0.028 0.000 0.197 116 E C 0.045 176.527 176.600 -0.198 0.000 0.998 116 E CA 0.929 57.206 56.400 -0.205 0.000 0.830 116 E CB 0.184 29.745 29.700 -0.233 0.000 0.751 116 E HN 0.268 nan 8.360 nan 0.000 0.491 117 D N 1.183 121.465 120.400 -0.197 0.000 2.349 117 D HA -0.032 4.625 4.640 0.028 0.000 0.224 117 D C 1.578 177.784 176.300 -0.156 0.000 1.029 117 D CA 0.564 54.464 54.000 -0.167 0.000 0.879 117 D CB 0.066 40.779 40.800 -0.146 0.000 0.906 117 D HN 0.509 nan 8.370 nan 0.000 0.528 118 R N -0.026 120.358 120.500 -0.194 0.000 2.541 118 R HA 0.206 4.563 4.340 0.028 0.000 0.332 118 R C 0.189 176.397 176.300 -0.155 0.000 0.951 118 R CA -0.221 55.762 56.100 -0.196 0.000 1.136 118 R CB -0.069 30.043 30.300 -0.313 0.000 1.449 118 R HN 0.051 nan 8.270 nan 0.000 0.531 119 I N -2.282 118.207 120.570 -0.135 0.000 2.969 119 I HA 0.584 4.771 4.170 0.028 0.000 0.307 119 I C -1.492 174.570 176.117 -0.092 0.000 1.149 119 I CA -1.125 60.127 61.300 -0.081 0.000 1.008 119 I CB 2.200 40.176 38.000 -0.040 0.000 1.232 119 I HN -0.142 nan 8.210 nan 0.000 0.435 120 N N 2.191 120.854 118.700 -0.062 0.000 2.312 120 N HA 0.885 5.642 4.740 0.028 0.000 0.296 120 N C -1.086 174.400 175.510 -0.039 0.000 1.193 120 N CA -0.551 52.453 53.050 -0.076 0.000 0.773 120 N CB 2.309 40.760 38.487 -0.060 0.000 1.435 120 N HN 1.014 nan 8.380 nan 0.000 0.484 121 A N 0.451 123.237 122.820 -0.056 0.000 2.504 121 A HA 0.670 5.007 4.320 0.028 0.000 0.285 121 A C -0.641 176.934 177.584 -0.015 0.000 1.261 121 A CA -0.605 51.446 52.037 0.023 0.000 0.741 121 A CB 0.651 19.730 19.000 0.132 0.000 1.327 121 A HN 0.515 nan 8.150 nan 0.000 0.441 122 L N 0.541 121.758 121.223 -0.009 0.000 2.467 122 L HA 0.172 4.529 4.340 0.028 0.000 0.270 122 L C -1.449 175.389 176.870 -0.053 0.000 1.205 122 L CA -1.346 53.449 54.840 -0.075 0.000 0.828 122 L CB 0.453 42.425 42.059 -0.146 0.000 1.101 122 L HN 0.526 nan 8.230 nan 0.000 0.479 123 P HA -0.215 nan 4.420 nan 0.000 0.222 123 P C -1.437 175.823 177.300 -0.067 0.000 1.157 123 P CA 1.854 64.913 63.100 -0.069 0.000 0.905 123 P CB -0.693 30.967 31.700 -0.066 0.000 0.792 124 P HA -0.175 nan 4.420 nan 0.000 0.215 124 P C 1.484 178.752 177.300 -0.052 0.000 1.153 124 P CA 1.198 64.249 63.100 -0.082 0.000 0.853 124 P CB -0.401 31.232 31.700 -0.113 0.000 0.788 125 F N 0.384 120.199 119.950 -0.227 0.000 2.317 125 F HA 0.041 4.585 4.527 0.029 0.000 0.293 125 F C 2.139 177.826 175.800 -0.190 0.000 1.085 125 F CA 0.674 58.521 58.000 -0.255 0.000 1.390 125 F CB -0.730 38.136 39.000 -0.224 0.000 1.077 125 F HN -0.202 nan 8.300 nan 0.000 0.517 126 E N 0.888 120.985 120.200 -0.173 0.000 2.097 126 E HA -0.197 4.170 4.350 0.028 0.000 0.196 126 E C 2.174 178.641 176.600 -0.221 0.000 1.000 126 E CA 1.668 57.921 56.400 -0.246 0.000 0.804 126 E CB -0.574 29.041 29.700 -0.142 0.000 0.740 126 E HN 0.338 nan 8.360 nan 0.000 0.454 127 A N 0.235 122.962 122.820 -0.154 0.000 1.933 127 A HA -0.125 4.211 4.320 0.028 0.000 0.218 127 A C 2.317 179.825 177.584 -0.128 0.000 1.175 127 A CA 1.469 53.435 52.037 -0.119 0.000 0.628 127 A CB -0.612 18.337 19.000 -0.086 0.000 0.814 127 A HN 0.348 nan 8.150 nan 0.000 0.444 128 L N -0.210 120.907 121.223 -0.177 0.000 2.072 128 L HA -0.094 4.263 4.340 0.028 0.000 0.205 128 L C 2.553 179.339 176.870 -0.140 0.000 1.079 128 L CA 1.482 56.230 54.840 -0.152 0.000 0.752 128 L CB -0.602 41.275 42.059 -0.304 0.000 0.906 128 L HN 0.640 nan 8.230 nan 0.000 0.436 129 I N -2.537 117.832 120.570 -0.335 0.000 2.830 129 I HA -0.142 4.045 4.170 0.028 0.000 0.263 129 I C 2.275 178.268 176.117 -0.207 0.000 1.230 129 I CA 1.034 62.150 61.300 -0.305 0.000 1.480 129 I CB -0.353 37.322 38.000 -0.542 0.000 1.095 129 I HN 0.161 nan 8.210 nan 0.000 0.455 130 E N 2.183 122.275 120.200 -0.180 0.000 2.150 130 E HA -0.167 4.200 4.350 0.028 0.000 0.193 130 E C 2.228 178.782 176.600 -0.078 0.000 0.985 130 E CA 1.306 57.630 56.400 -0.126 0.000 0.814 130 E CB -0.135 29.502 29.700 -0.106 0.000 0.752 130 E HN 0.475 nan 8.360 nan 0.000 0.466 131 R N 0.115 120.586 120.500 -0.048 0.000 2.092 131 R HA -0.005 4.351 4.340 0.028 0.000 0.231 131 R C 2.336 178.631 176.300 -0.009 0.000 1.119 131 R CA 1.553 57.659 56.100 0.010 0.000 0.970 131 R CB -0.122 30.209 30.300 0.052 0.000 0.864 131 R HN 0.099 nan 8.270 nan 0.000 0.440 132 K N 0.252 120.622 120.400 -0.051 0.000 2.097 132 K HA -0.092 4.245 4.320 0.028 0.000 0.205 132 K C 2.118 178.604 176.600 -0.191 0.000 1.050 132 K CA 1.067 57.285 56.287 -0.115 0.000 0.938 132 K CB -0.029 32.397 32.500 -0.123 0.000 0.718 132 K HN 0.152 nan 8.250 nan 0.000 0.442 133 R N 0.456 120.852 120.500 -0.173 0.000 2.096 133 R HA -0.031 4.326 4.340 0.028 0.000 0.235 133 R C 2.326 178.544 176.300 -0.136 0.000 1.127 133 R CA 1.319 57.304 56.100 -0.191 0.000 0.968 133 R CB -0.256 29.950 30.300 -0.156 0.000 0.861 133 R HN 0.205 nan 8.270 nan 0.000 0.440 134 M N 0.225 119.791 119.600 -0.058 0.000 2.108 134 M HA -0.179 4.318 4.480 0.028 0.000 0.261 134 M C 2.128 178.442 176.300 0.024 0.000 1.066 134 M CA 1.450 56.775 55.300 0.041 0.000 1.107 134 M CB -0.212 32.472 32.600 0.140 0.000 1.356 134 M HN 0.081 nan 8.290 nan 0.000 0.406 135 I N 0.136 120.644 120.570 -0.104 0.000 2.226 135 I HA -0.261 3.926 4.170 0.028 0.000 0.245 135 I C 2.412 178.387 176.117 -0.237 0.000 1.100 135 I CA 1.676 62.801 61.300 -0.291 0.000 1.374 135 I CB -1.118 36.714 38.000 -0.280 0.000 1.057 135 I HN 0.350 nan 8.210 nan 0.000 0.413 136 R N 0.121 120.449 120.500 -0.286 0.000 2.081 136 R HA -0.127 4.230 4.340 0.028 0.000 0.235 136 R C 2.364 178.563 176.300 -0.168 0.000 1.131 136 R CA 0.954 56.843 56.100 -0.351 0.000 0.960 136 R CB -0.222 29.692 30.300 -0.645 0.000 0.856 136 R HN 0.290 nan 8.270 nan 0.000 0.436 137 R N 0.418 120.847 120.500 -0.117 0.000 2.096 137 R HA -0.045 4.312 4.340 0.028 0.000 0.235 137 R C 2.135 178.436 176.300 0.002 0.000 1.127 137 R CA 1.477 57.551 56.100 -0.044 0.000 0.968 137 R CB -0.775 29.513 30.300 -0.019 0.000 0.861 137 R HN 0.252 nan 8.270 nan 0.000 0.440 138 A N 0.997 123.829 122.820 0.020 0.000 1.930 138 A HA -0.068 4.269 4.320 0.028 0.000 0.217 138 A C 2.326 179.931 177.584 0.035 0.000 1.175 138 A CA 0.961 53.041 52.037 0.071 0.000 0.627 138 A CB -0.423 18.650 19.000 0.121 0.000 0.815 138 A HN 0.179 nan 8.150 nan 0.000 0.443 139 I N -0.359 120.212 120.570 0.003 0.000 2.179 139 I HA -0.276 3.911 4.170 0.028 0.000 0.242 139 I C 2.471 178.627 176.117 0.064 0.000 1.088 139 I CA 1.754 63.090 61.300 0.061 0.000 1.357 139 I CB -0.408 37.639 38.000 0.078 0.000 1.051 139 I HN 0.426 nan 8.210 nan 0.000 0.409 140 E N 0.301 120.507 120.200 0.011 0.000 2.106 140 E HA -0.261 4.105 4.350 0.028 0.000 0.192 140 E C 1.986 178.624 176.600 0.063 0.000 0.984 140 E CA 1.010 57.437 56.400 0.045 0.000 0.806 140 E CB -0.047 29.657 29.700 0.007 0.000 0.750 140 E HN 0.309 nan 8.360 nan 0.000 0.458 141 E N 0.841 121.070 120.200 0.048 0.000 2.153 141 E HA -0.103 4.264 4.350 0.028 0.000 0.194 141 E C 1.503 178.135 176.600 0.054 0.000 0.988 141 E CA 1.222 57.651 56.400 0.048 0.000 0.811 141 E CB -0.040 29.689 29.700 0.049 0.000 0.746 141 E HN 0.228 nan 8.360 nan 0.000 0.466 142 A N -0.146 122.711 122.820 0.062 0.000 2.275 142 A HA 0.144 4.481 4.320 0.028 0.000 0.212 142 A C 0.297 177.921 177.584 0.066 0.000 1.201 142 A CA 0.491 52.564 52.037 0.060 0.000 0.843 142 A CB -0.627 18.408 19.000 0.059 0.000 0.873 142 A HN 0.450 nan 8.150 nan 0.000 0.492 143 N N -0.575 118.175 118.700 0.082 0.000 2.735 143 N HA -0.126 4.630 4.740 0.028 0.000 0.248 143 N C -0.672 174.899 175.510 0.102 0.000 1.083 143 N CA 0.248 53.353 53.050 0.090 0.000 0.703 143 N CB -0.883 37.639 38.487 0.059 0.000 1.005 143 N HN 0.336 nan 8.380 nan 0.000 0.550 144 I N 1.535 122.189 120.570 0.140 0.000 2.416 144 I HA 0.180 4.367 4.170 0.028 0.000 0.288 144 I C -1.512 174.734 176.117 0.215 0.000 1.051 144 I CA -2.087 59.306 61.300 0.154 0.000 1.375 144 I CB 0.072 38.177 38.000 0.176 0.000 1.407 144 I HN -0.057 nan 8.210 nan 0.000 0.516 145 P HA 0.114 nan 4.420 nan 0.000 0.267 145 P C -1.306 176.053 177.300 0.099 0.000 1.205 145 P CA 0.421 63.540 63.100 0.033 0.000 0.765 145 P CB 0.306 32.006 31.700 -0.000 0.000 0.828 146 Y N -0.439 119.815 120.300 -0.076 0.000 2.677 146 Y HA 0.826 5.393 4.550 0.028 0.000 0.334 146 Y C -1.091 174.655 175.900 -0.258 0.000 1.154 146 Y CA -1.192 56.816 58.100 -0.155 0.000 1.070 146 Y CB 0.843 39.144 38.460 -0.265 0.000 1.294 146 Y HN 0.231 nan 8.280 nan 0.000 0.475 147 T N 1.436 115.970 114.554 -0.033 0.000 3.071 147 T HA 0.358 4.725 4.350 0.028 0.000 0.311 147 T C -1.814 172.914 174.700 0.046 0.000 1.042 147 T CA -0.664 61.395 62.100 -0.068 0.000 1.028 147 T CB 0.417 69.278 68.868 -0.012 0.000 1.068 147 T HN 0.629 nan 8.240 nan 0.000 0.451 148 Y N 1.822 122.158 120.300 0.060 0.000 2.342 148 Y HA 0.520 5.087 4.550 0.028 0.000 0.338 148 Y C 0.168 175.970 175.900 -0.163 0.000 0.965 148 Y CA -1.168 56.865 58.100 -0.110 0.000 1.159 148 Y CB 1.186 39.592 38.460 -0.090 0.000 1.157 148 Y HN 0.271 nan 8.280 nan 0.000 0.486 149 V N 3.333 123.151 119.914 -0.160 0.000 2.350 149 V HA 0.131 4.267 4.120 0.028 0.000 0.276 149 V C 0.065 175.974 176.094 -0.307 0.000 1.028 149 V CA -0.430 61.713 62.300 -0.261 0.000 0.860 149 V CB 1.484 33.153 31.823 -0.257 0.000 0.990 149 V HN 0.754 nan 8.190 nan 0.000 0.453 150 S N 4.216 119.778 115.700 -0.231 0.000 2.466 150 S HA 0.509 4.995 4.470 0.028 0.000 0.313 150 S C 0.979 175.474 174.600 -0.175 0.000 1.078 150 S CA 0.012 58.136 58.200 -0.127 0.000 1.115 150 S CB 0.874 64.066 63.200 -0.013 0.000 1.006 150 S HN 0.924 nan 8.310 nan 0.000 0.487 151 A N 4.895 127.678 122.820 -0.062 0.000 2.251 151 A HA 0.233 4.570 4.320 0.028 0.000 0.209 151 A C 1.075 178.816 177.584 0.263 0.000 1.187 151 A CA -0.029 52.068 52.037 0.100 0.000 0.823 151 A CB -0.492 18.790 19.000 0.469 0.000 0.846 151 A HN 0.871 nan 8.150 nan 0.000 0.486 152 N N -1.488 117.311 118.700 0.165 0.000 1.870 152 N HA -0.175 4.582 4.740 0.028 0.000 0.135 152 N C -0.044 175.571 175.510 0.175 0.000 0.856 152 N CA 1.350 54.484 53.050 0.140 0.000 0.877 152 N CB -1.407 37.163 38.487 0.139 0.000 0.915 152 N HN 0.424 nan 8.380 nan 0.000 0.658 153 C N 1.526 120.923 119.300 0.161 0.000 2.637 153 C HA 0.315 4.792 4.460 0.028 0.000 0.418 153 C C 0.688 176.016 174.990 0.563 0.000 1.319 153 C CA -0.468 58.672 59.018 0.203 0.000 1.949 153 C CB -1.305 26.461 27.740 0.043 0.000 2.639 153 C HN 0.292 nan 8.230 nan 0.000 0.594 154 F N 2.434 122.650 119.950 0.445 0.000 2.471 154 F HA 0.273 4.816 4.527 0.027 0.000 0.365 154 F C 1.280 177.412 175.800 0.554 0.000 1.095 154 F CA -0.651 57.615 58.000 0.443 0.000 1.174 154 F CB -0.446 38.792 39.000 0.398 0.000 1.105 154 F HN 0.833 nan 8.300 nan 0.000 0.535 155 A N 2.946 126.150 122.820 0.641 0.000 1.858 155 A HA -0.165 4.172 4.320 0.028 0.000 0.216 155 A C 2.348 180.261 177.584 0.547 0.000 1.190 155 A CA 2.094 54.462 52.037 0.551 0.000 0.617 155 A CB -0.718 18.561 19.000 0.466 0.000 0.827 155 A HN 0.649 nan 8.150 nan 0.000 0.443 156 S N -1.905 114.169 115.700 0.623 0.000 2.368 156 S HA -0.164 4.323 4.470 0.028 0.000 0.225 156 S C 1.789 176.735 174.600 0.575 0.000 1.030 156 S CA 1.433 60.053 58.200 0.699 0.000 0.999 156 S CB -0.575 62.993 63.200 0.614 0.000 0.844 156 S HN 0.646 nan 8.310 nan 0.000 0.459 157 Y N 0.848 121.407 120.300 0.430 0.000 2.097 157 Y HA -0.203 4.366 4.550 0.031 0.000 0.282 157 Y C 1.743 177.610 175.900 -0.055 0.000 1.152 157 Y CA 1.743 59.930 58.100 0.145 0.000 1.136 157 Y CB -0.281 38.213 38.460 0.056 0.000 0.975 157 Y HN 0.233 nan 8.280 nan 0.000 0.498 158 F N -0.932 119.320 119.950 0.503 0.000 2.512 158 F HA -0.027 4.518 4.527 0.029 0.000 0.296 158 F C 2.006 177.858 175.800 0.087 0.000 1.110 158 F CA 0.539 58.728 58.000 0.315 0.000 1.446 158 F CB -0.150 39.028 39.000 0.296 0.000 1.092 158 F HN 0.021 nan 8.300 nan 0.000 0.554 159 I N -0.131 120.513 120.570 0.123 0.000 2.252 159 I HA -0.282 3.904 4.170 0.028 0.000 0.245 159 I C 2.167 178.077 176.117 -0.344 0.000 1.102 159 I CA 0.953 62.087 61.300 -0.276 0.000 1.385 159 I CB -0.379 37.187 38.000 -0.723 0.000 1.064 159 I HN 0.125 nan 8.210 nan 0.000 0.414 160 N N 0.221 118.848 118.700 -0.121 0.000 2.120 160 N HA -0.234 4.522 4.740 0.028 0.000 0.188 160 N C 1.879 177.350 175.510 -0.066 0.000 1.024 160 N CA 1.482 54.526 53.050 -0.009 0.000 0.852 160 N CB -0.314 38.300 38.487 0.211 0.000 1.003 160 N HN 0.353 nan 8.380 nan 0.000 0.424 161 Y N 1.395 121.608 120.300 -0.146 0.000 2.200 161 Y HA -0.019 4.549 4.550 0.031 0.000 0.290 161 Y C 2.221 178.068 175.900 -0.088 0.000 1.137 161 Y CA 1.237 59.267 58.100 -0.116 0.000 1.163 161 Y CB -0.113 38.274 38.460 -0.122 0.000 0.988 161 Y HN -0.029 nan 8.280 nan 0.000 0.518 162 L N -1.055 120.187 121.223 0.030 0.000 2.127 162 L HA -0.113 4.244 4.340 0.028 0.000 0.203 162 L C 1.935 178.629 176.870 -0.294 0.000 1.080 162 L CA 0.806 55.582 54.840 -0.106 0.000 0.768 162 L CB -0.304 41.661 42.059 -0.157 0.000 0.924 162 L HN 0.205 nan 8.230 nan 0.000 0.444 163 L N -1.273 119.709 121.223 -0.402 0.000 2.416 163 L HA 0.130 4.486 4.340 0.028 0.000 0.216 163 L C 0.382 176.924 176.870 -0.548 0.000 1.098 163 L CA -0.226 54.273 54.840 -0.567 0.000 0.840 163 L CB 0.023 41.560 42.059 -0.870 0.000 0.981 163 L HN 0.194 nan 8.230 nan 0.000 0.462 164 R N -0.559 119.618 120.500 -0.539 0.000 3.251 164 R HA -0.157 4.200 4.340 0.028 0.000 0.249 164 R C -1.679 174.201 176.300 -0.700 0.000 0.949 164 R CA 0.508 56.148 56.100 -0.767 0.000 0.645 164 R CB -1.855 28.081 30.300 -0.606 0.000 1.065 164 R HN 0.309 nan 8.270 nan 0.000 0.452 165 P HA -0.209 nan 4.420 nan 0.000 0.218 165 P C 0.949 178.284 177.300 0.058 0.000 1.146 165 P CA 1.574 64.629 63.100 -0.076 0.000 0.813 165 P CB -0.249 31.453 31.700 0.004 0.000 0.778 166 Y N -1.917 118.460 120.300 0.128 0.000 2.471 166 Y HA 0.457 5.018 4.550 0.019 0.000 0.286 166 Y C 0.280 176.235 175.900 0.091 0.000 1.188 166 Y CA -1.272 56.897 58.100 0.115 0.000 1.286 166 Y CB -0.857 37.652 38.460 0.082 0.000 1.072 166 Y HN -0.191 nan 8.280 nan 0.000 0.517 167 D N 2.667 123.006 120.400 -0.101 0.000 2.381 167 D HA 0.220 4.876 4.640 0.028 0.000 0.235 167 D C -2.155 174.191 176.300 0.077 0.000 1.068 167 D CA -2.421 51.576 54.000 -0.005 0.000 0.832 167 D CB 2.029 42.745 40.800 -0.140 0.000 1.101 167 D HN 0.028 nan 8.370 nan 0.000 0.515 168 P HA 0.002 nan 4.420 nan 0.000 0.256 168 P C 0.051 177.418 177.300 0.112 0.000 1.335 168 P CA -0.005 63.163 63.100 0.114 0.000 0.808 168 P CB -0.231 31.520 31.700 0.085 0.000 1.305 169 K N -0.104 120.367 120.400 0.118 0.000 2.276 169 K HA 0.090 4.427 4.320 0.028 0.000 0.259 169 K C 0.020 176.738 176.600 0.195 0.000 1.001 169 K CA -0.184 56.171 56.287 0.114 0.000 0.927 169 K CB 0.740 33.281 32.500 0.069 0.000 0.969 169 K HN -0.213 nan 8.250 nan 0.000 0.490 170 D N 1.153 121.632 120.400 0.132 0.000 2.349 170 D HA 0.037 4.694 4.640 0.028 0.000 0.214 170 D C -0.466 175.965 176.300 0.219 0.000 1.063 170 D CA 0.576 54.648 54.000 0.121 0.000 0.847 170 D CB 0.404 41.216 40.800 0.021 0.000 0.933 170 D HN 0.539 nan 8.370 nan 0.000 0.513 171 E N 0.026 120.344 120.200 0.196 0.000 2.299 171 E HA 0.616 4.983 4.350 0.028 0.000 0.265 171 E C -0.384 176.238 176.600 0.036 0.000 0.911 171 E CA -0.568 55.907 56.400 0.124 0.000 0.789 171 E CB 2.770 32.490 29.700 0.034 0.000 1.246 171 E HN -0.099 nan 8.360 nan 0.000 0.427 172 I N 1.111 121.641 120.570 -0.067 0.000 2.619 172 I HA 0.260 4.447 4.170 0.028 0.000 0.292 172 I C -0.676 175.283 176.117 -0.263 0.000 1.100 172 I CA -0.775 60.386 61.300 -0.233 0.000 1.043 172 I CB 2.431 40.209 38.000 -0.370 0.000 1.239 172 I HN 0.418 nan 8.210 nan 0.000 0.420 173 T N 5.163 119.522 114.554 -0.324 0.000 2.832 173 T HA 0.394 4.761 4.350 0.028 0.000 0.296 173 T C -0.179 174.150 174.700 -0.619 0.000 0.968 173 T CA -0.281 61.551 62.100 -0.446 0.000 1.107 173 T CB 1.206 69.793 68.868 -0.469 0.000 0.916 173 T HN 0.189 nan 8.240 nan 0.000 0.517 174 V N 4.201 123.713 119.914 -0.670 0.000 2.495 174 V HA 0.349 4.486 4.120 0.028 0.000 0.298 174 V C -1.044 174.711 176.094 -0.566 0.000 1.031 174 V CA -1.028 60.903 62.300 -0.615 0.000 0.871 174 V CB 1.129 32.515 31.823 -0.728 0.000 0.988 174 V HN 0.775 nan 8.190 nan 0.000 0.432 175 Y N 3.466 123.731 120.300 -0.059 0.000 2.383 175 Y HA 0.615 5.182 4.550 0.027 0.000 0.344 175 Y C 1.110 177.057 175.900 0.079 0.000 0.986 175 Y CA 0.904 59.024 58.100 0.034 0.000 1.175 175 Y CB 0.969 39.470 38.460 0.068 0.000 1.152 175 Y HN 1.029 nan 8.280 nan 0.000 0.511 176 G N 1.695 110.622 108.800 0.212 0.000 2.562 176 G HA2 -0.357 3.620 3.960 0.028 0.000 0.250 176 G HA3 -0.357 3.620 3.960 0.028 0.000 0.250 176 G C 1.055 176.086 174.900 0.219 0.000 1.269 176 G CA 0.141 45.344 45.100 0.171 0.000 0.919 176 G HN 0.924 nan 8.290 nan 0.000 0.574 177 T N -1.816 112.826 114.554 0.146 0.000 2.951 177 T HA 0.357 4.724 4.350 0.028 0.000 0.268 177 T C 2.720 177.550 174.700 0.215 0.000 1.073 177 T CA 2.110 64.285 62.100 0.126 0.000 1.134 177 T CB -0.209 68.688 68.868 0.048 0.000 0.884 177 T HN 2.840 nan 8.240 nan 0.000 0.479 178 G N 0.962 109.869 108.800 0.178 0.000 2.176 178 G HA2 -0.225 3.752 3.960 0.028 0.000 0.253 178 G HA3 -0.225 3.752 3.960 0.028 0.000 0.253 178 G C 0.718 175.698 174.900 0.134 0.000 0.979 178 G CA 0.314 45.505 45.100 0.152 0.000 0.641 178 G HN 0.508 nan 8.290 nan 0.000 0.530 179 E N 0.064 120.330 120.200 0.110 0.000 2.442 179 E HA 0.345 4.712 4.350 0.028 0.000 0.195 179 E C 1.669 178.315 176.600 0.078 0.000 1.030 179 E CA 0.708 57.154 56.400 0.078 0.000 0.869 179 E CB 0.230 29.959 29.700 0.050 0.000 0.857 179 E HN 0.921 nan 8.360 nan 0.000 0.505 180 A N 1.832 124.718 122.820 0.110 0.000 2.477 180 A HA 0.123 4.460 4.320 0.028 0.000 0.246 180 A C 0.274 177.956 177.584 0.163 0.000 1.078 180 A CA 0.049 52.151 52.037 0.109 0.000 0.770 180 A CB 0.243 19.308 19.000 0.107 0.000 1.011 180 A HN -0.078 nan 8.150 nan 0.000 0.494 181 K N 0.634 121.082 120.400 0.080 0.000 2.118 181 K HA 0.606 4.943 4.320 0.028 0.000 0.264 181 K C -0.797 175.873 176.600 0.117 0.000 1.000 181 K CA -0.004 56.294 56.287 0.019 0.000 0.929 181 K CB 1.018 33.475 32.500 -0.071 0.000 1.021 181 K HN 0.675 nan 8.250 nan 0.000 0.463 182 F N -1.589 118.359 119.950 -0.004 0.000 2.645 182 F HA 0.706 5.249 4.527 0.027 0.000 0.310 182 F C -1.492 174.300 175.800 -0.014 0.000 1.102 182 F CA -1.408 56.575 58.000 -0.029 0.000 0.952 182 F CB 1.106 40.109 39.000 0.006 0.000 1.326 182 F HN 0.434 nan 8.300 nan 0.000 0.456 183 A N 3.526 126.442 122.820 0.160 0.000 2.330 183 A HA 0.881 5.218 4.320 0.028 0.000 0.327 183 A C -0.738 176.996 177.584 0.249 0.000 1.155 183 A CA -0.707 51.377 52.037 0.079 0.000 0.803 183 A CB 1.155 20.168 19.000 0.021 0.000 1.208 183 A HN 1.102 nan 8.150 nan 0.000 0.477 184 M N 1.920 121.658 119.600 0.230 0.000 2.386 184 M HA 0.629 5.126 4.480 0.028 0.000 0.293 184 M C -1.840 174.615 176.300 0.257 0.000 1.120 184 M CA -0.668 54.832 55.300 0.333 0.000 0.909 184 M CB 2.179 35.071 32.600 0.486 0.000 1.661 184 M HN 0.456 nan 8.290 nan 0.000 0.452 185 N N 1.738 120.630 118.700 0.320 0.000 2.240 185 N HA 0.352 5.109 4.740 0.028 0.000 0.302 185 N C -1.888 173.870 175.510 0.412 0.000 1.106 185 N CA -0.451 52.786 53.050 0.312 0.000 0.778 185 N CB 1.912 40.544 38.487 0.241 0.000 1.431 185 N HN 0.732 nan 8.380 nan 0.000 0.479 186 Y N 1.842 122.287 120.300 0.241 0.000 2.544 186 Y HA -0.043 4.523 4.550 0.027 0.000 0.330 186 Y C 1.470 177.383 175.900 0.023 0.000 1.136 186 Y CA 0.216 58.408 58.100 0.153 0.000 1.417 186 Y CB 0.518 39.062 38.460 0.139 0.000 1.229 186 Y HN 0.581 nan 8.280 nan 0.000 0.532 187 E N 2.506 122.509 120.200 -0.328 0.000 2.097 187 E HA -0.299 4.068 4.350 0.028 0.000 0.196 187 E C 1.784 177.861 176.600 -0.871 0.000 1.000 187 E CA 2.244 58.220 56.400 -0.708 0.000 0.804 187 E CB -0.002 29.132 29.700 -0.944 0.000 0.740 187 E HN 0.776 nan 8.360 nan 0.000 0.454 188 Q N 0.337 119.476 119.800 -1.100 0.000 2.135 188 Q HA -0.156 4.201 4.340 0.028 0.000 0.204 188 Q C 1.558 177.420 176.000 -0.229 0.000 0.981 188 Q CA 1.577 57.001 55.803 -0.631 0.000 0.856 188 Q CB 0.004 28.420 28.738 -0.537 0.000 0.902 188 Q HN 0.306 nan 8.270 nan 0.000 0.425 189 D N -0.293 120.052 120.400 -0.091 0.000 2.149 189 D HA -0.062 4.595 4.640 0.028 0.000 0.201 189 D C 1.809 178.157 176.300 0.080 0.000 0.972 189 D CA 0.711 54.733 54.000 0.037 0.000 0.835 189 D CB -0.048 40.822 40.800 0.116 0.000 0.966 189 D HN 0.269 nan 8.370 nan 0.000 0.476 190 I N 1.332 121.974 120.570 0.120 0.000 2.208 190 I HA -0.197 3.990 4.170 0.028 0.000 0.245 190 I C 2.533 178.757 176.117 0.179 0.000 1.097 190 I CA 1.381 62.839 61.300 0.263 0.000 1.363 190 I CB -0.406 37.706 38.000 0.186 0.000 1.051 190 I HN 0.018 nan 8.210 nan 0.000 0.413 191 G N 0.848 109.650 108.800 0.003 0.000 2.421 191 G HA2 -0.252 3.725 3.960 0.028 0.000 0.216 191 G HA3 -0.252 3.725 3.960 0.028 0.000 0.216 191 G C 1.621 176.530 174.900 0.015 0.000 1.171 191 G CA 0.562 45.659 45.100 -0.005 0.000 0.775 191 G HN 0.238 nan 8.290 nan 0.000 0.543 192 L N -0.654 120.558 121.223 -0.019 0.000 2.027 192 L HA 0.078 4.435 4.340 0.028 0.000 0.206 192 L C 2.630 179.436 176.870 -0.107 0.000 1.074 192 L CA 1.538 56.323 54.840 -0.091 0.000 0.745 192 L CB -0.692 41.269 42.059 -0.163 0.000 0.898 192 L HN 0.306 nan 8.230 nan 0.000 0.433 193 Y N -0.335 119.871 120.300 -0.156 0.000 2.224 193 Y HA -0.255 4.311 4.550 0.028 0.000 0.289 193 Y C 2.555 178.528 175.900 0.121 0.000 1.146 193 Y CA 2.045 60.077 58.100 -0.114 0.000 1.182 193 Y CB -0.783 37.445 38.460 -0.387 0.000 0.983 193 Y HN 0.201 nan 8.280 nan 0.000 0.524 194 T N 0.368 115.147 114.554 0.375 0.000 2.746 194 T HA -0.173 4.194 4.350 0.028 0.000 0.267 194 T C 1.847 176.678 174.700 0.219 0.000 1.039 194 T CA 1.454 63.805 62.100 0.417 0.000 1.142 194 T CB -0.271 68.836 68.868 0.398 0.000 0.866 194 T HN 0.136 nan 8.240 nan 0.000 0.444 195 I N 1.233 121.856 120.570 0.089 0.000 2.226 195 I HA -0.093 4.094 4.170 0.028 0.000 0.245 195 I C 2.355 178.460 176.117 -0.020 0.000 1.100 195 I CA 1.278 62.573 61.300 -0.009 0.000 1.374 195 I CB -0.973 36.991 38.000 -0.060 0.000 1.057 195 I HN 0.194 nan 8.210 nan 0.000 0.413 196 K N 0.956 121.330 120.400 -0.043 0.000 2.009 196 K HA -0.139 4.198 4.320 0.028 0.000 0.210 196 K C 2.145 178.807 176.600 0.103 0.000 1.049 196 K CA 1.800 58.022 56.287 -0.108 0.000 0.929 196 K CB -1.034 31.191 32.500 -0.457 0.000 0.714 196 K HN 0.430 nan 8.250 nan 0.000 0.440 197 V N -0.883 119.175 119.914 0.240 0.000 2.626 197 V HA -0.035 4.102 4.120 0.028 0.000 0.252 197 V C 2.280 178.471 176.094 0.161 0.000 1.067 197 V CA 1.711 64.176 62.300 0.274 0.000 1.081 197 V CB -1.120 30.909 31.823 0.344 0.000 0.686 197 V HN 0.164 nan 8.190 nan 0.000 0.468 198 A N 1.375 124.270 122.820 0.124 0.000 2.125 198 A HA -0.090 4.247 4.320 0.028 0.000 0.219 198 A C 2.259 179.867 177.584 0.039 0.000 1.156 198 A CA 2.251 54.332 52.037 0.074 0.000 0.671 198 A CB -0.831 18.201 19.000 0.053 0.000 0.794 198 A HN 0.901 nan 8.150 nan 0.000 0.459 199 T N -4.330 110.252 114.554 0.045 0.000 3.043 199 T HA 0.163 4.530 4.350 0.028 0.000 0.272 199 T C -0.002 174.740 174.700 0.070 0.000 0.990 199 T CA 0.070 62.199 62.100 0.049 0.000 0.897 199 T CB -0.008 68.898 68.868 0.063 0.000 1.111 199 T HN 0.176 nan 8.240 nan 0.000 0.529 200 D N 2.692 123.150 120.400 0.097 0.000 2.317 200 D HA 0.277 4.934 4.640 0.028 0.000 0.252 200 D C -1.686 174.651 176.300 0.060 0.000 1.174 200 D CA -2.162 51.907 54.000 0.115 0.000 0.866 200 D CB 2.078 43.000 40.800 0.204 0.000 1.127 200 D HN -0.012 nan 8.370 nan 0.000 0.467 201 P HA -0.074 nan 4.420 nan 0.000 0.219 201 P C 1.007 178.302 177.300 -0.008 0.000 1.146 201 P CA 0.948 64.052 63.100 0.007 0.000 0.808 201 P CB 0.266 31.970 31.700 0.008 0.000 0.779 202 R N -0.798 119.706 120.500 0.006 0.000 2.285 202 R HA 0.055 4.412 4.340 0.028 0.000 0.213 202 R C 1.672 177.961 176.300 -0.017 0.000 1.068 202 R CA 1.130 57.223 56.100 -0.011 0.000 1.004 202 R CB -0.410 29.882 30.300 -0.015 0.000 0.873 202 R HN 0.159 nan 8.270 nan 0.000 0.467 203 A N 0.448 123.265 122.820 -0.005 0.000 2.431 203 A HA 0.129 4.466 4.320 0.028 0.000 0.239 203 A C 0.300 177.828 177.584 -0.094 0.000 1.230 203 A CA -0.480 51.547 52.037 -0.016 0.000 0.928 203 A CB 0.320 19.352 19.000 0.055 0.000 1.006 203 A HN 0.139 nan 8.150 nan 0.000 0.520 204 L N 1.170 122.325 121.223 -0.113 0.000 2.477 204 L HA 0.184 4.541 4.340 0.028 0.000 0.272 204 L C -0.168 176.497 176.870 -0.342 0.000 1.157 204 L CA 0.642 55.364 54.840 -0.196 0.000 0.889 204 L CB -0.789 41.190 42.059 -0.134 0.000 1.158 204 L HN 0.443 nan 8.230 nan 0.000 0.473 205 N N 3.503 121.807 118.700 -0.660 0.000 2.735 205 N HA -0.217 4.540 4.740 0.028 0.000 0.248 205 N C -0.466 174.638 175.510 -0.676 0.000 1.083 205 N CA 0.905 53.236 53.050 -1.198 0.000 0.703 205 N CB -0.816 37.218 38.487 -0.756 0.000 1.005 205 N HN 0.709 nan 8.380 nan 0.000 0.550 206 R N -0.957 119.289 120.500 -0.423 0.000 2.867 206 R HA 0.620 4.977 4.340 0.028 0.000 0.268 206 R C -0.440 175.838 176.300 -0.036 0.000 1.014 206 R CA -0.884 55.133 56.100 -0.137 0.000 0.946 206 R CB 1.718 31.966 30.300 -0.087 0.000 1.208 206 R HN -0.106 nan 8.270 nan 0.000 0.477 207 V N 2.277 122.226 119.914 0.058 0.000 2.432 207 V HA 0.252 4.389 4.120 0.028 0.000 0.275 207 V C -0.245 175.894 176.094 0.075 0.000 1.043 207 V CA -0.420 61.948 62.300 0.114 0.000 0.925 207 V CB 1.522 33.424 31.823 0.133 0.000 0.985 207 V HN 0.381 nan 8.190 nan 0.000 0.466 208 V N 7.050 127.008 119.914 0.072 0.000 2.448 208 V HA 0.520 4.657 4.120 0.028 0.000 0.295 208 V C -0.166 175.959 176.094 0.052 0.000 1.025 208 V CA -0.405 61.950 62.300 0.091 0.000 0.859 208 V CB 1.734 33.651 31.823 0.157 0.000 0.988 208 V HN 0.659 nan 8.190 nan 0.000 0.431 209 I N 4.631 125.275 120.570 0.123 0.000 2.441 209 I HA 0.422 4.608 4.170 0.028 0.000 0.295 209 I C -1.144 175.144 176.117 0.285 0.000 0.994 209 I CA -0.809 60.584 61.300 0.155 0.000 1.144 209 I CB 1.856 40.059 38.000 0.338 0.000 1.314 209 I HN 0.448 nan 8.210 nan 0.000 0.445 210 Y N 5.562 125.906 120.300 0.073 0.000 2.594 210 Y HA 0.387 4.953 4.550 0.028 0.000 0.342 210 Y C 0.432 176.214 175.900 -0.196 0.000 1.010 210 Y CA -0.971 57.049 58.100 -0.135 0.000 1.270 210 Y CB 0.191 38.571 38.460 -0.132 0.000 1.125 210 Y HN 0.445 nan 8.280 nan 0.000 0.513 211 R N 4.860 125.349 120.500 -0.019 0.000 2.674 211 R HA 0.262 4.619 4.340 0.028 0.000 0.270 211 R C -3.067 173.194 176.300 -0.065 0.000 1.492 211 R CA -1.567 54.531 56.100 -0.003 0.000 1.624 211 R CB 0.777 31.196 30.300 0.199 0.000 1.307 211 R HN 0.268 nan 8.270 nan 0.000 0.683 212 P HA -0.001 nan 4.420 nan 0.000 0.268 212 P C 0.616 177.888 177.300 -0.046 0.000 1.204 212 P CA 0.228 63.253 63.100 -0.124 0.000 0.768 212 P CB 1.521 33.114 31.700 -0.178 0.000 0.842 213 S N 1.182 116.883 115.700 0.002 0.000 2.469 213 S HA -0.133 4.354 4.470 0.028 0.000 0.238 213 S C 1.407 176.003 174.600 -0.008 0.000 0.998 213 S CA 1.537 59.738 58.200 0.002 0.000 0.957 213 S CB -1.507 61.705 63.200 0.020 0.000 0.764 213 S HN 0.634 nan 8.310 nan 0.000 0.514 214 T N -1.730 112.827 114.554 0.004 0.000 3.129 214 T HA 0.255 4.622 4.350 0.028 0.000 0.251 214 T C 0.516 175.215 174.700 -0.003 0.000 1.117 214 T CA 0.078 62.184 62.100 0.011 0.000 1.034 214 T CB -0.412 68.481 68.868 0.042 0.000 0.968 214 T HN 0.386 nan 8.240 nan 0.000 0.526 215 N N 0.664 119.348 118.700 -0.027 0.000 2.338 215 N HA 0.419 5.176 4.740 0.028 0.000 0.251 215 N C -0.926 174.532 175.510 -0.086 0.000 1.199 215 N CA -0.277 52.754 53.050 -0.033 0.000 0.879 215 N CB 0.504 38.980 38.487 -0.019 0.000 1.159 215 N HN 0.478 nan 8.380 nan 0.000 0.514 216 I N 0.901 121.400 120.570 -0.118 0.000 2.354 216 I HA 0.495 4.682 4.170 0.028 0.000 0.292 216 I C -0.388 175.574 176.117 -0.258 0.000 0.989 216 I CA -0.621 60.566 61.300 -0.189 0.000 1.188 216 I CB 1.423 39.343 38.000 -0.134 0.000 1.342 216 I HN -0.029 nan 8.210 nan 0.000 0.457 217 I N 4.100 124.388 120.570 -0.469 0.000 3.176 217 I HA 0.399 4.586 4.170 0.028 0.000 0.311 217 I C -0.785 174.969 176.117 -0.606 0.000 1.373 217 I CA -0.249 60.780 61.300 -0.451 0.000 0.938 217 I CB 2.745 40.512 38.000 -0.388 0.000 1.322 217 I HN 0.666 nan 8.210 nan 0.000 0.499 218 T N -0.374 114.016 114.554 -0.273 0.000 2.950 218 T HA 0.418 4.785 4.350 0.028 0.000 0.288 218 T C 0.440 175.217 174.700 0.129 0.000 1.035 218 T CA -0.482 61.597 62.100 -0.034 0.000 1.028 218 T CB 1.863 70.746 68.868 0.026 0.000 1.109 218 T HN 0.705 nan 8.240 nan 0.000 0.514 219 Q N -0.096 119.882 119.800 0.297 0.000 2.096 219 Q HA -0.044 4.313 4.340 0.028 0.000 0.204 219 Q C 2.160 178.199 176.000 0.066 0.000 0.982 219 Q CA 1.595 57.504 55.803 0.178 0.000 0.850 219 Q CB -0.522 28.253 28.738 0.062 0.000 0.901 219 Q HN 0.639 nan 8.270 nan 0.000 0.422 220 L N 0.468 121.728 121.223 0.063 0.000 2.046 220 L HA -0.206 4.151 4.340 0.028 0.000 0.208 220 L C 2.163 179.058 176.870 0.042 0.000 1.077 220 L CA 1.292 56.159 54.840 0.046 0.000 0.747 220 L CB -0.444 41.652 42.059 0.062 0.000 0.896 220 L HN 0.272 nan 8.230 nan 0.000 0.432 221 E N 0.004 120.222 120.200 0.030 0.000 2.072 221 E HA -0.236 4.131 4.350 0.028 0.000 0.191 221 E C 2.104 178.723 176.600 0.031 0.000 0.985 221 E CA 0.865 57.276 56.400 0.019 0.000 0.801 221 E CB -0.154 29.537 29.700 -0.016 0.000 0.750 221 E HN 0.233 nan 8.360 nan 0.000 0.452 222 L N 1.369 122.610 121.223 0.029 0.000 2.012 222 L HA -0.179 4.178 4.340 0.028 0.000 0.210 222 L C 2.069 178.983 176.870 0.074 0.000 1.073 222 L CA 1.595 56.461 54.840 0.044 0.000 0.748 222 L CB -0.309 41.789 42.059 0.064 0.000 0.891 222 L HN 0.108 nan 8.230 nan 0.000 0.431 223 I N -1.163 119.439 120.570 0.053 0.000 2.179 223 I HA -0.323 3.864 4.170 0.028 0.000 0.242 223 I C 2.400 178.618 176.117 0.169 0.000 1.088 223 I CA 1.444 62.794 61.300 0.084 0.000 1.357 223 I CB -0.441 37.570 38.000 0.017 0.000 1.051 223 I HN 0.235 nan 8.210 nan 0.000 0.409 224 S N 0.483 116.253 115.700 0.115 0.000 2.359 224 S HA -0.191 4.296 4.470 0.028 0.000 0.224 224 S C 2.039 176.707 174.600 0.114 0.000 1.035 224 S CA 1.348 59.611 58.200 0.105 0.000 1.018 224 S CB -0.322 62.918 63.200 0.066 0.000 0.876 224 S HN 0.383 nan 8.310 nan 0.000 0.448 225 R N -0.155 120.416 120.500 0.119 0.000 2.096 225 R HA -0.065 4.292 4.340 0.028 0.000 0.235 225 R C 2.213 178.629 176.300 0.193 0.000 1.127 225 R CA 1.259 57.432 56.100 0.123 0.000 0.968 225 R CB -0.270 30.093 30.300 0.105 0.000 0.861 225 R HN 0.600 nan 8.270 nan 0.000 0.440 226 W N 2.241 123.556 121.300 0.025 0.000 2.381 226 W HA -0.163 4.510 4.660 0.021 0.000 0.301 226 W C 1.134 177.717 176.519 0.105 0.000 1.205 226 W CA 1.214 58.584 57.345 0.043 0.000 1.285 226 W CB 0.089 29.552 29.460 0.005 0.000 1.133 226 W HN 0.145 nan 8.180 nan 0.000 0.521 227 E N 0.583 120.872 120.200 0.148 0.000 2.085 227 E HA -0.266 4.101 4.350 0.028 0.000 0.194 227 E C 1.884 178.424 176.600 -0.100 0.000 0.994 227 E CA 1.489 57.904 56.400 0.025 0.000 0.801 227 E CB -0.178 29.591 29.700 0.114 0.000 0.743 227 E HN 0.037 nan 8.360 nan 0.000 0.453 228 K N 0.906 121.279 120.400 -0.044 0.000 2.097 228 K HA -0.059 4.278 4.320 0.028 0.000 0.205 228 K C 1.905 178.440 176.600 -0.108 0.000 1.050 228 K CA 0.915 57.167 56.287 -0.058 0.000 0.938 228 K CB 0.002 32.495 32.500 -0.012 0.000 0.718 228 K HN -0.077 nan 8.250 nan 0.000 0.442 229 K N 0.559 120.873 120.400 -0.144 0.000 2.097 229 K HA -0.027 4.310 4.320 0.028 0.000 0.205 229 K C 1.981 178.389 176.600 -0.320 0.000 1.050 229 K CA 1.364 57.533 56.287 -0.195 0.000 0.938 229 K CB -0.117 32.286 32.500 -0.163 0.000 0.718 229 K HN 0.418 nan 8.250 nan 0.000 0.442 230 I N -3.848 116.425 120.570 -0.494 0.000 3.968 230 I HA 0.304 4.491 4.170 0.028 0.000 0.328 230 I C 0.708 176.655 176.117 -0.284 0.000 1.290 230 I CA 0.336 61.362 61.300 -0.456 0.000 1.163 230 I CB 0.226 37.801 38.000 -0.708 0.000 1.024 230 I HN 0.092 nan 8.210 nan 0.000 0.413 231 G N 2.482 111.140 108.800 -0.235 0.000 2.225 231 G HA2 -0.312 3.665 3.960 0.028 0.000 0.264 231 G HA3 -0.312 3.665 3.960 0.028 0.000 0.264 231 G C -0.083 174.700 174.900 -0.196 0.000 1.060 231 G CA 0.630 45.627 45.100 -0.171 0.000 0.833 231 G HN 0.702 nan 8.290 nan 0.000 0.498 232 K N -0.690 119.554 120.400 -0.259 0.000 2.502 232 K HA 0.633 4.970 4.320 0.028 0.000 0.257 232 K C -0.685 175.661 176.600 -0.422 0.000 0.938 232 K CA -1.155 54.918 56.287 -0.357 0.000 0.819 232 K CB 1.178 33.397 32.500 -0.469 0.000 1.333 232 K HN -0.042 nan 8.250 nan 0.000 0.434 233 K N 2.624 122.776 120.400 -0.414 0.000 2.164 233 K HA 0.436 4.773 4.320 0.028 0.000 0.258 233 K C -0.874 175.463 176.600 -0.438 0.000 0.951 233 K CA -0.439 55.673 56.287 -0.292 0.000 0.844 233 K CB 0.822 33.244 32.500 -0.130 0.000 1.099 233 K HN 0.388 nan 8.250 nan 0.000 0.435 234 F N 0.562 120.508 119.950 -0.005 0.000 2.507 234 F HA 0.394 4.935 4.527 0.023 0.000 0.327 234 F C 0.799 176.591 175.800 -0.014 0.000 1.068 234 F CA -0.901 57.095 58.000 -0.007 0.000 0.965 234 F CB 1.557 40.558 39.000 0.003 0.000 1.192 234 F HN 0.212 nan 8.300 nan 0.000 0.476 235 K N 2.689 123.195 120.400 0.175 0.000 2.262 235 K HA 0.278 4.615 4.320 0.028 0.000 0.282 235 K C -0.869 175.770 176.600 0.065 0.000 1.066 235 K CA -0.518 55.823 56.287 0.089 0.000 0.901 235 K CB 0.509 33.041 32.500 0.054 0.000 1.089 235 K HN 0.577 nan 8.250 nan 0.000 0.476 236 K N 5.175 125.598 120.400 0.038 0.000 2.312 236 K HA 0.247 4.583 4.320 0.028 0.000 0.287 236 K C -0.396 176.166 176.600 -0.064 0.000 1.062 236 K CA -0.127 56.128 56.287 -0.054 0.000 0.934 236 K CB 0.769 33.236 32.500 -0.055 0.000 1.027 236 K HN 0.511 nan 8.250 nan 0.000 0.478 237 I N 4.173 124.651 120.570 -0.153 0.000 2.355 237 I HA 0.169 4.356 4.170 0.028 0.000 0.288 237 I C 0.278 176.269 176.117 -0.211 0.000 0.999 237 I CA -0.727 60.515 61.300 -0.098 0.000 1.163 237 I CB 0.807 38.760 38.000 -0.079 0.000 1.316 237 I HN 0.483 nan 8.210 nan 0.000 0.454 238 H N 5.329 124.350 119.070 -0.082 0.000 2.481 238 H HA 0.387 4.960 4.556 0.029 0.000 0.339 238 H C -0.630 174.656 175.328 -0.069 0.000 1.131 238 H CA -0.572 55.422 56.048 -0.089 0.000 1.301 238 H CB 2.483 32.219 29.762 -0.044 0.000 1.476 238 H HN 0.216 nan 8.280 nan 0.000 0.529 239 V N 5.094 125.032 119.914 0.039 0.000 2.304 239 V HA 0.155 4.291 4.120 0.028 0.000 0.278 239 V C -2.109 174.059 176.094 0.123 0.000 1.018 239 V CA -1.817 60.523 62.300 0.068 0.000 0.814 239 V CB 0.771 32.642 31.823 0.081 0.000 1.021 239 V HN 0.611 nan 8.190 nan 0.000 0.440 240 P HA -0.059 nan 4.420 nan 0.000 0.264 240 P C 1.055 178.425 177.300 0.117 0.000 1.173 240 P CA 0.427 63.583 63.100 0.093 0.000 0.761 240 P CB 0.874 32.612 31.700 0.064 0.000 0.794 241 E N 2.559 122.830 120.200 0.118 0.000 2.058 241 E HA -0.276 4.091 4.350 0.028 0.000 0.194 241 E C 1.271 177.956 176.600 0.142 0.000 0.997 241 E CA 1.160 57.656 56.400 0.159 0.000 0.801 241 E CB -0.079 29.708 29.700 0.144 0.000 0.746 241 E HN 0.382 nan 8.360 nan 0.000 0.450 242 E N 0.415 120.670 120.200 0.093 0.000 2.160 242 E HA -0.225 4.142 4.350 0.028 0.000 0.195 242 E C 1.914 178.547 176.600 0.055 0.000 0.991 242 E CA 1.180 57.617 56.400 0.062 0.000 0.810 242 E CB -0.089 29.637 29.700 0.043 0.000 0.742 242 E HN 0.298 nan 8.360 nan 0.000 0.466 243 E N 0.808 121.049 120.200 0.069 0.000 2.072 243 E HA -0.115 4.252 4.350 0.028 0.000 0.191 243 E C 1.976 178.618 176.600 0.071 0.000 0.985 243 E CA 0.647 57.086 56.400 0.064 0.000 0.801 243 E CB -0.167 29.576 29.700 0.072 0.000 0.750 243 E HN 0.097 nan 8.360 nan 0.000 0.452 244 I N 0.369 121.003 120.570 0.106 0.000 2.179 244 I HA -0.200 3.987 4.170 0.028 0.000 0.242 244 I C 2.353 178.494 176.117 0.040 0.000 1.088 244 I CA 0.752 62.117 61.300 0.109 0.000 1.357 244 I CB -1.132 36.985 38.000 0.194 0.000 1.051 244 I HN 0.063 nan 8.210 nan 0.000 0.409 245 V N 1.494 121.420 119.914 0.020 0.000 2.287 245 V HA -0.282 3.855 4.120 0.028 0.000 0.248 245 V C 2.854 178.922 176.094 -0.045 0.000 1.053 245 V CA 1.893 64.152 62.300 -0.068 0.000 1.027 245 V CB -1.211 30.570 31.823 -0.070 0.000 0.646 245 V HN 0.463 nan 8.190 nan 0.000 0.447 246 A N -0.206 122.607 122.820 -0.012 0.000 1.908 246 A HA -0.173 4.163 4.320 0.028 0.000 0.218 246 A C 2.212 179.789 177.584 -0.012 0.000 1.181 246 A CA 1.873 53.904 52.037 -0.010 0.000 0.627 246 A CB -0.577 18.426 19.000 0.004 0.000 0.818 246 A HN 0.522 nan 8.150 nan 0.000 0.445 247 L N 0.015 121.236 121.223 -0.003 0.000 2.079 247 L HA -0.180 4.177 4.340 0.028 0.000 0.210 247 L C 2.909 179.764 176.870 -0.024 0.000 1.081 247 L CA 1.816 56.654 54.840 -0.003 0.000 0.752 247 L CB -1.046 41.021 42.059 0.014 0.000 0.896 247 L HN 0.662 nan 8.230 nan 0.000 0.433 248 T N -3.256 111.272 114.554 -0.043 0.000 3.007 248 T HA -0.138 4.228 4.350 0.028 0.000 0.270 248 T C 1.636 176.302 174.700 -0.057 0.000 1.107 248 T CA 0.899 62.960 62.100 -0.064 0.000 1.118 248 T CB -0.106 68.707 68.868 -0.092 0.000 0.889 248 T HN 0.358 nan 8.240 nan 0.000 0.506 249 K N 0.736 121.109 120.400 -0.045 0.000 2.334 249 K HA 0.115 4.452 4.320 0.028 0.000 0.195 249 K C 2.398 178.981 176.600 -0.028 0.000 1.045 249 K CA 0.841 57.105 56.287 -0.038 0.000 1.004 249 K CB 0.269 32.747 32.500 -0.036 0.000 0.837 249 K HN 0.693 nan 8.250 nan 0.000 0.510 250 E N 0.754 120.940 120.200 -0.022 0.000 2.244 250 E HA 0.081 4.448 4.350 0.028 0.000 0.196 250 E C 0.474 177.066 176.600 -0.013 0.000 0.939 250 E CA -0.112 56.279 56.400 -0.014 0.000 0.884 250 E CB 0.008 29.703 29.700 -0.008 0.000 0.850 250 E HN 0.033 nan 8.360 nan 0.000 0.481 251 L N 2.888 124.102 121.223 -0.015 0.000 2.461 251 L HA 0.233 4.590 4.340 0.028 0.000 0.272 251 L C -2.012 174.847 176.870 -0.018 0.000 1.197 251 L CA -1.900 52.933 54.840 -0.012 0.000 0.836 251 L CB 0.107 42.159 42.059 -0.012 0.000 1.105 251 L HN -0.040 nan 8.230 nan 0.000 0.477 252 P HA 0.086 nan 4.420 nan 0.000 0.275 252 P C -0.955 176.334 177.300 -0.018 0.000 1.270 252 P CA -0.488 62.606 63.100 -0.010 0.000 0.791 252 P CB 0.519 32.220 31.700 0.001 0.000 1.089 253 E N 0.963 121.154 120.200 -0.015 0.000 2.214 253 E HA 0.199 4.566 4.350 0.028 0.000 0.274 253 E C -1.583 175.023 176.600 0.011 0.000 0.977 253 E CA -2.065 54.323 56.400 -0.020 0.000 0.827 253 E CB 0.832 30.519 29.700 -0.022 0.000 1.130 253 E HN 0.313 nan 8.360 nan 0.000 0.394 254 P HA 0.054 nan 4.420 nan 0.000 0.249 254 P C 0.112 177.381 177.300 -0.051 0.000 1.229 254 P CA 0.258 63.360 63.100 0.004 0.000 0.788 254 P CB 0.476 32.255 31.700 0.132 0.000 1.072 255 E N 1.891 122.082 120.200 -0.015 0.000 2.171 255 E HA -0.198 4.169 4.350 0.028 0.000 0.197 255 E C 1.633 178.191 176.600 -0.070 0.000 0.997 255 E CA 1.665 58.054 56.400 -0.018 0.000 0.810 255 E CB -0.626 29.077 29.700 0.005 0.000 0.738 255 E HN 0.474 nan 8.360 nan 0.000 0.467 256 N N 0.064 118.707 118.700 -0.096 0.000 2.467 256 N HA -0.039 4.718 4.740 0.028 0.000 0.184 256 N C 1.410 176.799 175.510 -0.200 0.000 1.106 256 N CA 0.491 53.471 53.050 -0.116 0.000 0.892 256 N CB -0.261 38.174 38.487 -0.088 0.000 0.969 256 N HN 0.232 nan 8.380 nan 0.000 0.454 257 I N 0.736 121.117 120.570 -0.315 0.000 2.233 257 I HA -0.069 4.117 4.170 0.028 0.000 0.243 257 I C -0.635 175.118 176.117 -0.607 0.000 1.093 257 I CA 0.849 61.839 61.300 -0.518 0.000 1.380 257 I CB -1.212 36.298 38.000 -0.817 0.000 1.067 257 I HN 0.051 nan 8.210 nan 0.000 0.413 258 P HA -0.169 nan 4.420 nan 0.000 0.215 258 P C 1.828 178.967 177.300 -0.268 0.000 1.153 258 P CA 1.369 64.243 63.100 -0.377 0.000 0.853 258 P CB 0.007 31.631 31.700 -0.126 0.000 0.788 259 I N -0.447 120.009 120.570 -0.191 0.000 2.226 259 I HA -0.196 3.991 4.170 0.028 0.000 0.245 259 I C 2.198 178.232 176.117 -0.138 0.000 1.100 259 I CA 1.688 62.914 61.300 -0.122 0.000 1.374 259 I CB -1.848 36.115 38.000 -0.062 0.000 1.057 259 I HN -0.080 nan 8.210 nan 0.000 0.413 260 A N 0.926 123.634 122.820 -0.187 0.000 1.930 260 A HA -0.141 4.196 4.320 0.028 0.000 0.217 260 A C 2.376 179.824 177.584 -0.226 0.000 1.175 260 A CA 1.229 53.174 52.037 -0.154 0.000 0.627 260 A CB -0.677 18.245 19.000 -0.130 0.000 0.815 260 A HN 0.370 nan 8.150 nan 0.000 0.443 261 I N -0.309 119.973 120.570 -0.480 0.000 2.252 261 I HA -0.245 3.942 4.170 0.028 0.000 0.245 261 I C 2.306 178.145 176.117 -0.464 0.000 1.102 261 I CA 1.017 61.881 61.300 -0.727 0.000 1.385 261 I CB -0.330 37.166 38.000 -0.841 0.000 1.064 261 I HN 0.291 nan 8.210 nan 0.000 0.414 262 L N -0.123 120.908 121.223 -0.320 0.000 2.083 262 L HA -0.270 4.086 4.340 0.028 0.000 0.209 262 L C 2.776 179.553 176.870 -0.156 0.000 1.083 262 L CA 1.330 56.031 54.840 -0.232 0.000 0.752 262 L CB -0.969 40.907 42.059 -0.306 0.000 0.899 262 L HN 0.424 nan 8.230 nan 0.000 0.433 263 H N -0.427 118.541 119.070 -0.169 0.000 2.357 263 H HA -0.225 4.348 4.556 0.028 0.000 0.301 263 H C 2.421 177.680 175.328 -0.115 0.000 1.082 263 H CA 2.084 58.083 56.048 -0.082 0.000 1.342 263 H CB -0.105 29.626 29.762 -0.052 0.000 1.389 263 H HN 0.468 nan 8.280 nan 0.000 0.511 264 C N 0.726 120.022 119.300 -0.005 0.000 2.432 264 C HA -0.087 4.390 4.460 0.028 0.000 0.277 264 C C 3.019 177.868 174.990 -0.234 0.000 1.249 264 C CA 0.977 59.976 59.018 -0.031 0.000 1.725 264 C CB -1.310 26.472 27.740 0.070 0.000 2.028 264 C HN 0.542 nan 8.230 nan 0.000 0.477 265 L N -0.808 120.106 121.223 -0.514 0.000 2.095 265 L HA 0.096 4.453 4.340 0.028 0.000 0.204 265 L C 1.965 178.329 176.870 -0.844 0.000 1.080 265 L CA 1.354 55.678 54.840 -0.860 0.000 0.759 265 L CB -0.573 40.526 42.059 -1.600 0.000 0.914 265 L HN 0.241 nan 8.230 nan 0.000 0.439 266 F N -1.440 118.359 119.950 -0.252 0.000 2.678 266 F HA 0.250 4.794 4.527 0.030 0.000 0.305 266 F C 1.724 177.469 175.800 -0.091 0.000 1.090 266 F CA 0.075 57.978 58.000 -0.161 0.000 1.272 266 F CB -0.014 38.881 39.000 -0.174 0.000 1.060 266 F HN -0.098 nan 8.300 nan 0.000 0.576 267 I N -1.112 119.403 120.570 -0.093 0.000 3.873 267 I HA 0.018 4.204 4.170 0.028 0.000 0.284 267 I C 1.615 177.601 176.117 -0.218 0.000 1.186 267 I CA 0.446 61.636 61.300 -0.183 0.000 1.362 267 I CB 0.193 37.936 38.000 -0.427 0.000 1.432 267 I HN -0.150 nan 8.210 nan 0.000 0.454 268 D N 1.177 121.403 120.400 -0.290 0.000 2.277 268 D HA -0.006 4.651 4.640 0.028 0.000 0.208 268 D C 1.422 177.681 176.300 -0.068 0.000 0.962 268 D CA 1.195 55.115 54.000 -0.134 0.000 0.865 268 D CB 0.149 40.918 40.800 -0.051 0.000 0.939 268 D HN 0.351 nan 8.370 nan 0.000 0.510 269 G N -0.210 108.542 108.800 -0.080 0.000 2.273 269 G HA2 -0.274 3.703 3.960 0.028 0.000 0.280 269 G HA3 -0.274 3.703 3.960 0.028 0.000 0.280 269 G C 1.152 176.028 174.900 -0.040 0.000 1.047 269 G CA 0.707 45.785 45.100 -0.038 0.000 0.869 269 G HN 0.567 nan 8.290 nan 0.000 0.502 270 A N -0.302 122.490 122.820 -0.048 0.000 1.986 270 A HA 0.007 4.344 4.320 0.028 0.000 0.220 270 A C 2.622 180.244 177.584 0.063 0.000 1.171 270 A CA 2.798 54.844 52.037 0.015 0.000 0.640 270 A CB -0.698 18.312 19.000 0.016 0.000 0.811 270 A HN 1.746 nan 8.150 nan 0.000 0.451 271 T N -4.667 109.886 114.554 -0.002 0.000 3.118 271 T HA 0.150 4.517 4.350 0.028 0.000 0.260 271 T C 1.095 175.696 174.700 -0.164 0.000 1.139 271 T CA 1.052 63.159 62.100 0.012 0.000 1.085 271 T CB -0.020 68.853 68.868 0.009 0.000 0.934 271 T HN 0.231 nan 8.240 nan 0.000 0.518 272 M N 1.378 120.862 119.600 -0.194 0.000 2.410 272 M HA 0.306 4.802 4.480 0.028 0.000 0.376 272 M C 1.394 177.511 176.300 -0.306 0.000 1.051 272 M CA 0.143 55.250 55.300 -0.321 0.000 0.949 272 M CB 0.432 32.924 32.600 -0.181 0.000 1.577 272 M HN 0.447 nan 8.290 nan 0.000 0.560 273 S N 0.148 115.734 115.700 -0.190 0.000 2.671 273 S HA 0.135 4.622 4.470 0.028 0.000 0.220 273 S C 0.061 174.655 174.600 -0.011 0.000 0.951 273 S CA -0.354 57.804 58.200 -0.070 0.000 0.932 273 S CB -0.778 62.434 63.200 0.019 0.000 0.777 273 S HN 0.446 nan 8.310 nan 0.000 0.508 274 Y N -1.743 118.483 120.300 -0.124 0.000 2.588 274 Y HA 0.795 5.362 4.550 0.028 0.000 0.343 274 Y C -1.229 174.531 175.900 -0.233 0.000 1.065 274 Y CA -1.698 56.320 58.100 -0.138 0.000 1.038 274 Y CB 0.546 38.941 38.460 -0.109 0.000 1.297 274 Y HN -0.134 nan 8.280 nan 0.000 0.467 275 D N 1.412 121.809 120.400 -0.005 0.000 2.217 275 D HA 0.290 4.947 4.640 0.028 0.000 0.248 275 D C -0.704 175.608 176.300 0.020 0.000 1.008 275 D CA -0.256 53.659 54.000 -0.143 0.000 0.914 275 D CB 1.360 42.131 40.800 -0.047 0.000 1.182 275 D HN 0.364 nan 8.370 nan 0.000 0.451 276 F N 1.004 121.043 119.950 0.149 0.000 2.563 276 F HA 0.082 4.626 4.527 0.028 0.000 0.363 276 F C 1.602 177.461 175.800 0.098 0.000 1.123 276 F CA 0.182 58.273 58.000 0.152 0.000 1.307 276 F CB 0.314 39.373 39.000 0.098 0.000 1.115 276 F HN -0.133 nan 8.300 nan 0.000 0.592 277 K N 1.759 122.334 120.400 0.293 0.000 2.109 277 K HA 0.144 4.481 4.320 0.028 0.000 0.243 277 K C 1.075 177.753 176.600 0.129 0.000 1.006 277 K CA -0.816 55.565 56.287 0.156 0.000 0.917 277 K CB 0.766 33.327 32.500 0.102 0.000 1.081 277 K HN 0.470 nan 8.250 nan 0.000 0.468 278 E N 1.151 121.400 120.200 0.082 0.000 2.070 278 E HA -0.198 4.169 4.350 0.028 0.000 0.197 278 E C 0.974 177.599 176.600 0.041 0.000 1.004 278 E CA 1.533 57.967 56.400 0.056 0.000 0.805 278 E CB -0.127 29.596 29.700 0.039 0.000 0.744 278 E HN 0.460 nan 8.360 nan 0.000 0.451 279 N N 1.431 120.155 118.700 0.040 0.000 2.398 279 N HA -0.025 4.732 4.740 0.028 0.000 0.188 279 N C -0.175 175.351 175.510 0.026 0.000 1.122 279 N CA 0.185 53.249 53.050 0.024 0.000 0.866 279 N CB 0.164 38.664 38.487 0.021 0.000 0.970 279 N HN 0.104 nan 8.380 nan 0.000 0.462 280 D N 0.599 121.030 120.400 0.052 0.000 2.382 280 D HA 0.113 4.770 4.640 0.028 0.000 0.240 280 D C 0.065 176.346 176.300 -0.032 0.000 1.146 280 D CA 0.227 54.260 54.000 0.055 0.000 0.897 280 D CB 1.740 42.639 40.800 0.165 0.000 1.197 280 D HN -0.238 nan 8.370 nan 0.000 0.432 281 V N 2.366 122.257 119.914 -0.040 0.000 2.444 281 V HA 0.132 4.269 4.120 0.028 0.000 0.294 281 V C 0.163 176.192 176.094 -0.109 0.000 1.022 281 V CA -0.768 61.486 62.300 -0.077 0.000 0.850 281 V CB 1.809 33.624 31.823 -0.013 0.000 0.992 281 V HN 0.375 nan 8.190 nan 0.000 0.426 282 E N 3.348 123.398 120.200 -0.249 0.000 2.081 282 E HA 0.439 4.806 4.350 0.028 0.000 0.281 282 E C 0.935 177.516 176.600 -0.032 0.000 0.986 282 E CA 0.017 56.276 56.400 -0.235 0.000 0.796 282 E CB 1.947 31.321 29.700 -0.543 0.000 1.085 282 E HN 0.760 nan 8.360 nan 0.000 0.398 283 A N 3.637 126.545 122.820 0.147 0.000 1.978 283 A HA -0.215 4.122 4.320 0.028 0.000 0.220 283 A C 2.043 179.762 177.584 0.226 0.000 1.170 283 A CA 2.032 54.211 52.037 0.237 0.000 0.636 283 A CB -0.472 18.785 19.000 0.429 0.000 0.810 283 A HN 0.665 nan 8.150 nan 0.000 0.448 284 S N -0.214 115.602 115.700 0.193 0.000 2.469 284 S HA -0.143 4.344 4.470 0.028 0.000 0.238 284 S C 1.668 176.366 174.600 0.164 0.000 0.998 284 S CA 1.824 60.183 58.200 0.264 0.000 0.957 284 S CB -1.167 62.152 63.200 0.199 0.000 0.764 284 S HN 0.841 nan 8.310 nan 0.000 0.514 285 T N -0.855 113.730 114.554 0.052 0.000 3.107 285 T HA 0.342 4.709 4.350 0.028 0.000 0.249 285 T C 1.501 176.149 174.700 -0.087 0.000 1.096 285 T CA -0.021 62.074 62.100 -0.009 0.000 1.012 285 T CB -0.433 68.407 68.868 -0.047 0.000 0.977 285 T HN 0.393 nan 8.240 nan 0.000 0.527 286 L N -0.878 120.229 121.223 -0.193 0.000 2.162 286 L HA 0.248 4.605 4.340 0.028 0.000 0.205 286 L C -0.026 176.419 176.870 -0.707 0.000 1.086 286 L CA 0.518 55.019 54.840 -0.564 0.000 0.778 286 L CB -0.071 41.390 42.059 -0.996 0.000 0.928 286 L HN 0.287 nan 8.230 nan 0.000 0.446 287 Y N -0.598 119.750 120.300 0.078 0.000 2.332 287 Y HA 0.298 4.865 4.550 0.028 0.000 0.326 287 Y C -1.657 174.255 175.900 0.019 0.000 0.978 287 Y CA -2.938 55.167 58.100 0.008 0.000 1.205 287 Y CB 0.359 38.765 38.460 -0.091 0.000 1.131 287 Y HN -0.152 nan 8.280 nan 0.000 0.462 288 P HA -0.151 nan 4.420 nan 0.000 0.226 288 P C 0.705 178.049 177.300 0.073 0.000 1.153 288 P CA 1.284 64.434 63.100 0.084 0.000 0.777 288 P CB 0.507 32.240 31.700 0.056 0.000 0.794 289 E N -0.037 120.205 120.200 0.071 0.000 2.478 289 E HA 0.044 4.410 4.350 0.028 0.000 0.194 289 E C 0.542 177.144 176.600 0.004 0.000 1.045 289 E CA 0.223 56.637 56.400 0.024 0.000 0.868 289 E CB -0.217 29.479 29.700 -0.007 0.000 0.885 289 E HN 0.309 nan 8.360 nan 0.000 0.505 290 L N 0.700 121.940 121.223 0.029 0.000 2.309 290 L HA 0.533 4.890 4.340 0.028 0.000 0.261 290 L C -0.656 176.284 176.870 0.117 0.000 1.021 290 L CA -1.311 53.524 54.840 -0.008 0.000 0.823 290 L CB 1.894 43.823 42.059 -0.216 0.000 1.366 290 L HN -0.091 nan 8.230 nan 0.000 0.423 291 K N -0.142 120.336 120.400 0.130 0.000 2.568 291 K HA 0.529 4.866 4.320 0.028 0.000 0.273 291 K C -1.558 175.139 176.600 0.162 0.000 0.951 291 K CA -0.559 55.848 56.287 0.200 0.000 0.854 291 K CB 0.920 33.513 32.500 0.155 0.000 1.424 291 K HN 0.137 nan 8.250 nan 0.000 0.427 292 F N 1.507 121.543 119.950 0.144 0.000 2.412 292 F HA 0.271 4.814 4.527 0.027 0.000 0.348 292 F C 0.583 176.439 175.800 0.092 0.000 1.102 292 F CA 0.151 58.202 58.000 0.084 0.000 1.196 292 F CB 1.428 40.399 39.000 -0.049 0.000 1.144 292 F HN 0.479 nan 8.300 nan 0.000 0.541 293 T N 2.186 116.911 114.554 0.284 0.000 2.908 293 T HA 0.118 4.485 4.350 0.028 0.000 0.301 293 T C 0.537 175.326 174.700 0.147 0.000 1.019 293 T CA -0.245 61.948 62.100 0.156 0.000 1.152 293 T CB 0.134 69.035 68.868 0.056 0.000 0.966 293 T HN 0.736 nan 8.240 nan 0.000 0.540 294 T N 0.946 115.558 114.554 0.097 0.000 2.788 294 T HA 0.367 4.734 4.350 0.028 0.000 0.280 294 T C 1.714 176.450 174.700 0.061 0.000 0.984 294 T CA -0.900 61.249 62.100 0.082 0.000 0.972 294 T CB 0.436 69.344 68.868 0.067 0.000 1.039 294 T HN 0.447 nan 8.240 nan 0.000 0.530 295 I N 0.257 120.860 120.570 0.055 0.000 2.226 295 I HA -0.109 4.078 4.170 0.028 0.000 0.245 295 I C 2.458 178.610 176.117 0.058 0.000 1.100 295 I CA 1.893 63.225 61.300 0.053 0.000 1.374 295 I CB -0.497 37.520 38.000 0.030 0.000 1.057 295 I HN 0.836 nan 8.210 nan 0.000 0.413 296 D N 0.824 121.256 120.400 0.054 0.000 2.117 296 D HA -0.209 4.448 4.640 0.028 0.000 0.197 296 D C 2.070 178.409 176.300 0.063 0.000 0.987 296 D CA 1.328 55.366 54.000 0.062 0.000 0.829 296 D CB 0.117 40.948 40.800 0.052 0.000 0.961 296 D HN 0.306 nan 8.370 nan 0.000 0.460 297 E N -0.272 119.956 120.200 0.046 0.000 2.110 297 E HA -0.145 4.222 4.350 0.028 0.000 0.193 297 E C 2.325 178.932 176.600 0.012 0.000 0.988 297 E CA 0.510 56.928 56.400 0.029 0.000 0.804 297 E CB -0.041 29.666 29.700 0.011 0.000 0.745 297 E HN 0.393 nan 8.360 nan 0.000 0.458 298 L N 0.676 121.905 121.223 0.009 0.000 2.017 298 L HA -0.212 4.145 4.340 0.028 0.000 0.208 298 L C 2.481 179.478 176.870 0.211 0.000 1.073 298 L CA 1.012 55.877 54.840 0.042 0.000 0.745 298 L CB -0.385 41.718 42.059 0.072 0.000 0.894 298 L HN 0.175 nan 8.230 nan 0.000 0.432 299 L N -0.604 120.724 121.223 0.175 0.000 2.083 299 L HA -0.242 4.115 4.340 0.028 0.000 0.209 299 L C 2.206 179.248 176.870 0.287 0.000 1.083 299 L CA 1.034 56.036 54.840 0.271 0.000 0.752 299 L CB -0.670 41.550 42.059 0.268 0.000 0.899 299 L HN 0.306 nan 8.230 nan 0.000 0.433 300 D N 0.293 120.771 120.400 0.129 0.000 2.144 300 D HA -0.139 4.517 4.640 0.028 0.000 0.199 300 D C 2.276 178.553 176.300 -0.037 0.000 0.984 300 D CA 1.171 55.156 54.000 -0.025 0.000 0.834 300 D CB -0.042 40.762 40.800 0.006 0.000 0.955 300 D HN 0.306 nan 8.370 nan 0.000 0.465 301 I N -0.142 120.477 120.570 0.081 0.000 2.286 301 I HA -0.257 3.930 4.170 0.028 0.000 0.248 301 I C 1.889 178.036 176.117 0.050 0.000 1.115 301 I CA 0.744 62.081 61.300 0.060 0.000 1.392 301 I CB -0.153 37.835 38.000 -0.020 0.000 1.065 301 I HN -0.093 nan 8.210 nan 0.000 0.418 302 F N -0.177 119.829 119.950 0.093 0.000 2.407 302 F HA -0.108 4.433 4.527 0.024 0.000 0.299 302 F C 2.217 178.166 175.800 0.248 0.000 1.097 302 F CA 0.865 58.954 58.000 0.149 0.000 1.422 302 F CB -0.313 38.714 39.000 0.046 0.000 1.067 302 F HN -0.181 nan 8.300 nan 0.000 0.539 303 V N -1.272 118.827 119.914 0.307 0.000 2.446 303 V HA -0.225 3.911 4.120 0.028 0.000 0.244 303 V C 1.875 178.028 176.094 0.098 0.000 1.039 303 V CA 1.872 64.260 62.300 0.146 0.000 1.045 303 V CB -0.608 31.145 31.823 -0.117 0.000 0.681 303 V HN 0.371 nan 8.190 nan 0.000 0.459 304 H N -1.208 117.943 119.070 0.136 0.000 2.399 304 H HA 0.118 4.689 4.556 0.025 0.000 0.300 304 H C 0.448 175.811 175.328 0.058 0.000 1.048 304 H CA 0.975 57.072 56.048 0.081 0.000 1.370 304 H CB 0.612 30.412 29.762 0.063 0.000 1.428 304 H HN 0.321 nan 8.280 nan 0.000 0.534 305 D N 0.127 120.617 120.400 0.149 0.000 2.934 305 D HA 0.090 4.747 4.640 0.028 0.000 0.249 305 D C -2.848 173.419 176.300 -0.055 0.000 1.293 305 D CA -1.670 52.367 54.000 0.061 0.000 0.812 305 D CB 0.695 41.534 40.800 0.065 0.000 1.439 305 D HN 0.009 nan 8.370 nan 0.000 0.555 306 P HA 0.240 nan 4.420 nan 0.000 0.271 306 P C -2.400 174.741 177.300 -0.265 0.000 1.220 306 P CA -0.904 61.980 63.100 -0.361 0.000 0.768 306 P CB 0.477 32.130 31.700 -0.078 0.000 0.848 307 P HA 0.330 nan 4.420 nan 0.000 0.278 307 P C -2.625 174.681 177.300 0.011 0.000 1.238 307 P CA -1.939 61.095 63.100 -0.109 0.000 0.794 307 P CB -0.544 31.129 31.700 -0.046 0.000 0.955 308 P HA 0.153 nan 4.420 nan 0.000 0.269 308 P C -2.039 175.312 177.300 0.085 0.000 1.209 308 P CA -0.797 62.326 63.100 0.039 0.000 0.776 308 P CB -0.862 30.845 31.700 0.010 0.000 0.876 309 P HA 0.329 nan 4.420 nan 0.000 0.274 309 P C -1.210 176.037 177.300 -0.088 0.000 1.246 309 P CA -0.101 63.000 63.100 0.001 0.000 0.795 309 P CB 0.841 32.528 31.700 -0.022 0.000 1.006 310 A N 0.378 123.038 122.820 -0.266 0.000 2.569 310 A HA 0.653 4.990 4.320 0.028 0.000 0.290 310 A C -0.979 176.320 177.584 -0.476 0.000 1.136 310 A CA -0.589 51.253 52.037 -0.324 0.000 0.710 310 A CB 1.456 20.222 19.000 -0.390 0.000 1.303 310 A HN 0.463 nan 8.150 nan 0.000 0.413 311 S N -0.218 115.346 115.700 -0.227 0.000 2.736 311 S HA 0.618 5.105 4.470 0.028 0.000 0.285 311 S C -0.061 174.506 174.600 -0.056 0.000 1.163 311 S CA 0.142 58.286 58.200 -0.093 0.000 1.025 311 S CB 0.746 63.929 63.200 -0.029 0.000 1.030 311 S HN 2.014 nan 8.310 nan 0.000 0.486 312 A N 3.536 126.338 122.820 -0.030 0.000 2.448 312 A HA 0.650 4.987 4.320 0.028 0.000 0.239 312 A C 0.679 177.880 177.584 -0.638 0.000 1.080 312 A CA 0.199 52.035 52.037 -0.336 0.000 0.779 312 A CB -0.107 18.622 19.000 -0.451 0.000 1.026 312 A HN 1.386 nan 8.150 nan 0.000 0.499 313 A N 0.707 123.222 122.820 -0.509 0.000 2.301 313 A HA 0.686 5.023 4.320 0.028 0.000 0.298 313 A C -0.588 176.746 177.584 -0.417 0.000 1.185 313 A CA -0.163 51.664 52.037 -0.349 0.000 0.830 313 A CB -0.152 18.789 19.000 -0.099 0.000 1.112 313 A HN 0.627 nan 8.150 nan 0.000 0.508 314 F N 0.000 120.038 119.950 0.147 0.000 2.286 314 F HA 0.000 4.543 4.527 0.027 0.000 0.279 314 F CA 0.000 58.074 58.000 0.123 0.000 1.383 314 F CB 0.000 39.034 39.000 0.057 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574