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 2r2g_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERQRM 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 3.958 3.960 -0.003 0.000 0.244 5 G C 0.000 174.891 174.900 -0.015 0.000 0.946 5 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 6 M N 1.453 121.041 119.600 -0.020 0.000 2.619 6 M HA 0.245 4.724 4.480 -0.003 0.000 0.251 6 M C 0.583 176.885 176.300 0.004 0.000 1.106 6 M CA 0.523 55.820 55.300 -0.006 0.000 1.086 6 M CB -0.783 31.811 32.600 -0.009 0.000 1.465 6 M HN 0.100 nan 8.290 nan 0.000 0.506 7 K N 2.124 122.511 120.400 -0.022 0.000 2.511 7 K HA 0.049 4.368 4.320 -0.003 0.000 0.280 7 K C 0.192 176.863 176.600 0.118 0.000 1.008 7 K CA 0.240 56.519 56.287 -0.014 0.000 1.050 7 K CB 0.122 32.532 32.500 -0.150 0.000 0.889 7 K HN 0.108 nan 8.250 nan 0.000 0.484 8 S N 2.945 118.781 115.700 0.226 0.000 2.560 8 S HA 0.041 4.510 4.470 -0.003 0.000 0.284 8 S C 0.317 175.038 174.600 0.203 0.000 1.327 8 S CA -0.209 58.094 58.200 0.173 0.000 1.055 8 S CB 0.555 63.824 63.200 0.116 0.000 0.868 8 S HN 0.235 nan 8.310 nan 0.000 0.506 9 K N 2.248 122.726 120.400 0.131 0.000 2.234 9 K HA 0.412 4.730 4.320 -0.003 0.000 0.282 9 K C -0.558 176.109 176.600 0.111 0.000 1.039 9 K CA -0.014 56.370 56.287 0.161 0.000 0.928 9 K CB 0.620 33.230 32.500 0.184 0.000 1.039 9 K HN 0.490 nan 8.250 nan 0.000 0.470 10 I N 4.040 124.684 120.570 0.123 0.000 2.406 10 I HA 0.228 4.396 4.170 -0.003 0.000 0.290 10 I C -0.941 175.241 176.117 0.109 0.000 0.999 10 I CA -1.196 60.136 61.300 0.054 0.000 1.124 10 I CB 1.465 39.429 38.000 -0.060 0.000 1.289 10 I HN 0.327 nan 8.210 nan 0.000 0.441 11 L N 8.348 129.599 121.223 0.048 0.000 2.287 11 L HA 0.611 4.949 4.340 -0.003 0.000 0.287 11 L C -0.900 175.942 176.870 -0.047 0.000 1.022 11 L CA -0.036 54.791 54.840 -0.022 0.000 0.814 11 L CB 1.021 42.998 42.059 -0.137 0.000 1.217 11 L HN 0.404 nan 8.230 nan 0.000 0.420 12 I N 5.340 125.857 120.570 -0.089 0.000 2.406 12 I HA 0.349 4.517 4.170 -0.003 0.000 0.290 12 I C -0.954 175.121 176.117 -0.070 0.000 0.999 12 I CA -0.402 60.890 61.300 -0.013 0.000 1.124 12 I CB 1.403 39.396 38.000 -0.012 0.000 1.289 12 I HN 0.444 nan 8.210 nan 0.000 0.441 13 F N 3.149 123.198 119.950 0.166 0.000 2.421 13 F HA 0.521 5.049 4.527 0.001 0.000 0.337 13 F C 1.207 177.116 175.800 0.182 0.000 1.105 13 F CA -0.207 57.916 58.000 0.204 0.000 1.049 13 F CB 1.769 40.870 39.000 0.169 0.000 1.139 13 F HN 0.698 nan 8.300 nan 0.000 0.479 14 G N 1.820 110.831 108.800 0.350 0.000 2.147 14 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 14 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 14 G C 1.252 176.260 174.900 0.181 0.000 1.005 14 G CA 0.259 45.505 45.100 0.244 0.000 0.713 14 G HN 1.184 nan 8.290 nan 0.000 0.515 15 G N 0.070 108.972 108.800 0.169 0.000 2.462 15 G HA2 0.007 3.965 3.960 -0.003 0.000 0.220 15 G HA3 0.007 3.965 3.960 -0.003 0.000 0.220 15 G C 1.744 176.804 174.900 0.267 0.000 1.121 15 G CA 2.107 47.288 45.100 0.135 0.000 0.758 15 G HN 1.544 nan 8.290 nan 0.000 0.559 16 T N -1.563 113.142 114.554 0.252 0.000 3.129 16 T HA 0.391 4.740 4.350 -0.003 0.000 0.251 16 T C 1.399 176.159 174.700 0.099 0.000 1.117 16 T CA 0.367 62.570 62.100 0.171 0.000 1.034 16 T CB 0.298 69.198 68.868 0.054 0.000 0.968 16 T HN 0.274 nan 8.240 nan 0.000 0.526 17 G N -0.163 108.708 108.800 0.118 0.000 2.653 17 G HA2 0.305 4.263 3.960 -0.003 0.000 0.265 17 G HA3 0.305 4.263 3.960 -0.003 0.000 0.265 17 G C 0.282 175.252 174.900 0.117 0.000 1.237 17 G CA -0.465 44.710 45.100 0.125 0.000 0.946 17 G HN 0.197 nan 8.290 nan 0.000 0.522 18 Y N 0.126 120.474 120.300 0.081 0.000 2.081 18 Y HA -0.163 4.385 4.550 -0.003 0.000 0.280 18 Y C 2.427 178.391 175.900 0.107 0.000 1.163 18 Y CA 2.244 60.412 58.100 0.114 0.000 1.135 18 Y CB -0.058 38.517 38.460 0.193 0.000 0.970 18 Y HN 0.273 nan 8.280 nan 0.000 0.498 19 I N -0.034 120.581 120.570 0.074 0.000 3.228 19 I HA 0.147 4.315 4.170 -0.003 0.000 0.279 19 I C 2.346 178.382 176.117 -0.135 0.000 1.221 19 I CA 1.199 62.421 61.300 -0.131 0.000 1.458 19 I CB -0.626 37.284 38.000 -0.150 0.000 1.105 19 I HN 0.245 nan 8.210 nan 0.000 0.445 20 G N 1.049 109.818 108.800 -0.052 0.000 2.422 20 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.218 20 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.218 20 G C 1.334 176.186 174.900 -0.080 0.000 1.146 20 G CA 1.103 46.174 45.100 -0.049 0.000 0.769 20 G HN 0.637 nan 8.290 nan 0.000 0.547 21 N N -0.537 118.114 118.700 -0.082 0.000 2.223 21 N HA -0.157 4.581 4.740 -0.003 0.000 0.185 21 N C 1.812 177.161 175.510 -0.268 0.000 1.016 21 N CA 1.456 54.478 53.050 -0.048 0.000 0.863 21 N CB -0.529 37.927 38.487 -0.051 0.000 0.983 21 N HN 0.358 nan 8.380 nan 0.000 0.429 22 H N -0.537 118.434 119.070 -0.165 0.000 2.462 22 H HA 0.127 4.681 4.556 -0.003 0.000 0.292 22 H C 1.662 176.872 175.328 -0.196 0.000 1.049 22 H CA 1.041 56.965 56.048 -0.206 0.000 1.334 22 H CB 0.023 29.608 29.762 -0.294 0.000 1.404 22 H HN 0.395 nan 8.280 nan 0.000 0.544 23 M N -0.343 119.188 119.600 -0.115 0.000 2.236 23 M HA -0.088 4.390 4.480 -0.003 0.000 0.266 23 M C 2.398 178.595 176.300 -0.172 0.000 1.070 23 M CA 0.605 55.827 55.300 -0.130 0.000 1.137 23 M CB 0.236 32.751 32.600 -0.142 0.000 1.378 23 M HN -0.031 nan 8.290 nan 0.000 0.426 24 V N 0.692 120.444 119.914 -0.270 0.000 2.307 24 V HA -0.270 3.848 4.120 -0.003 0.000 0.245 24 V C 2.103 177.975 176.094 -0.369 0.000 1.045 24 V CA 1.799 63.836 62.300 -0.438 0.000 1.024 24 V CB -0.624 30.623 31.823 -0.961 0.000 0.651 24 V HN 0.436 nan 8.190 nan 0.000 0.449 25 K N 0.298 120.524 120.400 -0.291 0.000 2.057 25 K HA -0.071 4.247 4.320 -0.003 0.000 0.206 25 K C 2.250 178.782 176.600 -0.114 0.000 1.050 25 K CA 1.408 57.595 56.287 -0.167 0.000 0.935 25 K CB -0.648 31.800 32.500 -0.087 0.000 0.715 25 K HN 0.536 nan 8.250 nan 0.000 0.439 26 G N 0.451 109.191 108.800 -0.100 0.000 2.432 26 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.219 26 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.219 26 G C 1.541 176.403 174.900 -0.063 0.000 1.135 26 G CA 0.921 45.974 45.100 -0.079 0.000 0.767 26 G HN 0.280 nan 8.290 nan 0.000 0.550 27 S N -0.127 115.528 115.700 -0.075 0.000 2.368 27 S HA 0.020 4.488 4.470 -0.003 0.000 0.224 27 S C 2.415 177.021 174.600 0.010 0.000 1.029 27 S CA 0.904 59.091 58.200 -0.022 0.000 0.988 27 S CB -0.233 62.918 63.200 -0.081 0.000 0.838 27 S HN 0.335 nan 8.310 nan 0.000 0.462 28 L N 1.174 122.357 121.223 -0.067 0.000 2.093 28 L HA -0.023 4.315 4.340 -0.003 0.000 0.208 28 L C 2.652 179.486 176.870 -0.061 0.000 1.085 28 L CA 1.440 56.238 54.840 -0.070 0.000 0.755 28 L CB -0.476 41.521 42.059 -0.105 0.000 0.904 28 L HN 0.328 nan 8.230 nan 0.000 0.435 29 K N 0.943 121.306 120.400 -0.062 0.000 2.097 29 K HA -0.153 4.166 4.320 -0.003 0.000 0.206 29 K C 1.829 178.385 176.600 -0.074 0.000 1.049 29 K CA 1.241 57.490 56.287 -0.064 0.000 0.933 29 K CB -0.028 32.434 32.500 -0.064 0.000 0.717 29 K HN 0.289 nan 8.250 nan 0.000 0.442 30 L N 0.165 121.352 121.223 -0.060 0.000 2.627 30 L HA 0.132 4.471 4.340 -0.003 0.000 0.233 30 L C 0.915 177.676 176.870 -0.183 0.000 1.144 30 L CA 0.423 55.209 54.840 -0.091 0.000 0.892 30 L CB 0.118 42.175 42.059 -0.003 0.000 1.039 30 L HN 0.556 nan 8.230 nan 0.000 0.442 31 G N -0.545 108.173 108.800 -0.136 0.000 2.147 31 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 31 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 31 G C 0.153 174.936 174.900 -0.195 0.000 1.005 31 G CA -0.293 44.709 45.100 -0.162 0.000 0.713 31 G HN 0.421 nan 8.290 nan 0.000 0.515 32 H N 0.491 119.520 119.070 -0.068 0.000 2.548 32 H HA 0.311 4.865 4.556 -0.002 0.000 0.331 32 H C -2.228 173.062 175.328 -0.063 0.000 1.093 32 H CA -1.520 54.496 56.048 -0.053 0.000 1.367 32 H CB 1.340 31.074 29.762 -0.047 0.000 1.455 32 H HN 0.086 nan 8.280 nan 0.000 0.519 33 P HA 0.038 nan 4.420 nan 0.000 0.267 33 P C -0.582 176.705 177.300 -0.021 0.000 1.205 33 P CA 0.253 63.344 63.100 -0.015 0.000 0.765 33 P CB 0.593 32.315 31.700 0.036 0.000 0.828 34 T N 3.621 118.078 114.554 -0.162 0.000 2.809 34 T HA 0.407 4.756 4.350 -0.003 0.000 0.284 34 T C -0.825 173.713 174.700 -0.271 0.000 0.992 34 T CA -0.258 61.758 62.100 -0.140 0.000 0.957 34 T CB 0.308 69.089 68.868 -0.145 0.000 0.942 34 T HN 0.118 nan 8.240 nan 0.000 0.439 35 Y N 1.427 121.682 120.300 -0.074 0.000 2.341 35 Y HA 0.565 5.113 4.550 -0.003 0.000 0.337 35 Y C -0.005 175.840 175.900 -0.093 0.000 1.014 35 Y CA -0.981 57.078 58.100 -0.068 0.000 1.111 35 Y CB 1.426 39.847 38.460 -0.065 0.000 1.194 35 Y HN 0.308 nan 8.280 nan 0.000 0.462 36 V N 5.207 125.162 119.914 0.068 0.000 2.350 36 V HA 0.212 4.331 4.120 -0.003 0.000 0.285 36 V C -0.759 175.387 176.094 0.087 0.000 1.014 36 V CA -0.968 61.358 62.300 0.044 0.000 0.831 36 V CB 0.897 32.757 31.823 0.062 0.000 1.000 36 V HN 0.538 nan 8.190 nan 0.000 0.433 37 F N 4.124 123.990 119.950 -0.139 0.000 2.410 37 F HA 0.654 5.178 4.527 -0.006 0.000 0.348 37 F C 0.429 176.247 175.800 0.029 0.000 1.106 37 F CA 0.488 58.424 58.000 -0.106 0.000 1.163 37 F CB 1.394 40.197 39.000 -0.328 0.000 1.129 37 F HN 0.516 nan 8.300 nan 0.000 0.516 38 T N 6.020 120.341 114.554 -0.388 0.000 2.923 38 T HA 0.441 4.789 4.350 -0.003 0.000 0.311 38 T C -0.560 173.957 174.700 -0.305 0.000 1.183 38 T CA -0.820 61.162 62.100 -0.198 0.000 1.020 38 T CB 0.903 69.730 68.868 -0.069 0.000 1.165 38 T HN 0.691 nan 8.240 nan 0.000 0.482 39 R N 3.500 123.918 120.500 -0.137 0.000 2.643 39 R HA 0.207 4.545 4.340 -0.003 0.000 0.270 39 R C -1.646 174.596 176.300 -0.096 0.000 1.061 39 R CA -1.232 54.806 56.100 -0.103 0.000 1.107 39 R CB 0.346 30.638 30.300 -0.014 0.000 0.999 39 R HN 0.453 nan 8.270 nan 0.000 0.460 40 P HA -0.146 nan 4.420 nan 0.000 0.218 40 P C 0.273 177.551 177.300 -0.037 0.000 1.149 40 P CA 1.180 64.245 63.100 -0.059 0.000 0.817 40 P CB 0.146 31.822 31.700 -0.039 0.000 0.785 41 N N -1.513 117.172 118.700 -0.024 0.000 2.322 41 N HA 0.006 4.745 4.740 -0.003 0.000 0.194 41 N C 0.289 175.791 175.510 -0.015 0.000 1.126 41 N CA 0.103 53.145 53.050 -0.014 0.000 0.845 41 N CB -0.451 38.035 38.487 -0.003 0.000 0.976 41 N HN -0.079 nan 8.380 nan 0.000 0.475 42 S N 0.816 116.503 115.700 -0.022 0.000 2.563 42 S HA 0.028 4.497 4.470 -0.003 0.000 0.284 42 S C 1.215 175.799 174.600 -0.027 0.000 1.331 42 S CA 0.034 58.223 58.200 -0.019 0.000 1.047 42 S CB 0.441 63.626 63.200 -0.025 0.000 0.859 42 S HN 0.487 nan 8.310 nan 0.000 0.514 43 S N 3.012 118.698 115.700 -0.024 0.000 2.577 43 S HA 0.247 4.715 4.470 -0.003 0.000 0.219 43 S C 0.540 175.111 174.600 -0.049 0.000 0.962 43 S CA -0.403 57.779 58.200 -0.030 0.000 0.921 43 S CB 0.026 63.214 63.200 -0.020 0.000 0.789 43 S HN 0.633 nan 8.310 nan 0.000 0.497 44 K N 2.935 123.298 120.400 -0.061 0.000 2.790 44 K HA 0.103 4.421 4.320 -0.003 0.000 0.229 44 K C 1.551 178.070 176.600 -0.135 0.000 1.040 44 K CA 0.587 56.812 56.287 -0.103 0.000 1.211 44 K CB -0.783 31.652 32.500 -0.109 0.000 1.002 44 K HN 0.726 nan 8.250 nan 0.000 0.479 45 T N -1.814 112.680 114.554 -0.100 0.000 2.684 45 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 45 T C 2.106 176.733 174.700 -0.122 0.000 1.036 45 T CA 2.229 64.271 62.100 -0.097 0.000 1.148 45 T CB -0.564 68.264 68.868 -0.067 0.000 0.863 45 T HN 0.353 nan 8.240 nan 0.000 0.436 46 T N 0.262 114.744 114.554 -0.121 0.000 2.904 46 T HA 0.074 4.422 4.350 -0.003 0.000 0.267 46 T C 1.884 176.466 174.700 -0.196 0.000 1.059 46 T CA 0.908 62.932 62.100 -0.127 0.000 1.137 46 T CB -0.607 68.202 68.868 -0.098 0.000 0.879 46 T HN 0.250 nan 8.240 nan 0.000 0.467 47 L N 0.668 121.725 121.223 -0.277 0.000 2.109 47 L HA 0.309 4.647 4.340 -0.003 0.000 0.207 47 L C 2.294 178.726 176.870 -0.730 0.000 1.086 47 L CA 1.296 55.838 54.840 -0.496 0.000 0.760 47 L CB -0.749 40.993 42.059 -0.528 0.000 0.910 47 L HN 0.271 nan 8.230 nan 0.000 0.437 48 L N -0.607 120.325 121.223 -0.484 0.000 2.083 48 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 48 L C 2.182 178.958 176.870 -0.158 0.000 1.083 48 L CA 1.543 56.191 54.840 -0.320 0.000 0.752 48 L CB -0.603 41.367 42.059 -0.148 0.000 0.899 48 L HN 0.337 nan 8.230 nan 0.000 0.433 49 D N -0.110 120.202 120.400 -0.146 0.000 2.144 49 D HA -0.235 4.403 4.640 -0.003 0.000 0.200 49 D C 2.119 178.388 176.300 -0.053 0.000 0.978 49 D CA 1.001 54.956 54.000 -0.076 0.000 0.833 49 D CB 0.202 40.958 40.800 -0.072 0.000 0.961 49 D HN 0.273 nan 8.370 nan 0.000 0.470 50 E N -0.742 119.398 120.200 -0.100 0.000 2.051 50 E HA -0.183 4.166 4.350 -0.003 0.000 0.192 50 E C 2.047 178.716 176.600 0.114 0.000 0.991 50 E CA 0.772 57.154 56.400 -0.031 0.000 0.799 50 E CB -0.297 29.355 29.700 -0.081 0.000 0.748 50 E HN 0.424 nan 8.360 nan 0.000 0.449 51 F N 0.794 120.708 119.950 -0.061 0.000 2.095 51 F HA -0.260 4.264 4.527 -0.004 0.000 0.298 51 F C 2.863 178.624 175.800 -0.065 0.000 1.104 51 F CA 1.064 59.024 58.000 -0.066 0.000 1.232 51 F CB -0.245 38.714 39.000 -0.068 0.000 0.987 51 F HN 0.198 nan 8.300 nan 0.000 0.475 52 Q N 0.670 120.561 119.800 0.151 0.000 2.135 52 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 52 Q C 2.169 178.181 176.000 0.021 0.000 0.981 52 Q CA 2.153 57.987 55.803 0.052 0.000 0.856 52 Q CB -0.075 28.677 28.738 0.022 0.000 0.902 52 Q HN 0.389 nan 8.270 nan 0.000 0.425 53 S N -0.711 115.004 115.700 0.025 0.000 2.481 53 S HA -0.031 4.437 4.470 -0.003 0.000 0.231 53 S C 1.603 176.206 174.600 0.005 0.000 0.996 53 S CA 0.479 58.684 58.200 0.007 0.000 0.942 53 S CB -0.094 63.107 63.200 0.002 0.000 0.768 53 S HN 0.419 nan 8.310 nan 0.000 0.520 54 L N 0.630 121.865 121.223 0.020 0.000 2.567 54 L HA 0.365 4.703 4.340 -0.003 0.000 0.225 54 L C 1.850 178.701 176.870 -0.031 0.000 1.119 54 L CA 0.461 55.300 54.840 -0.001 0.000 0.871 54 L CB -0.184 41.883 42.059 0.012 0.000 1.036 54 L HN 0.614 nan 8.230 nan 0.000 0.459 55 G N -0.396 108.384 108.800 -0.034 0.000 2.192 55 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.193 55 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.193 55 G C 0.349 175.190 174.900 -0.098 0.000 0.999 55 G CA -0.170 44.892 45.100 -0.063 0.000 0.659 55 G HN 0.399 nan 8.290 nan 0.000 0.503 56 A N 0.081 122.847 122.820 -0.090 0.000 2.386 56 A HA 0.722 5.040 4.320 -0.003 0.000 0.248 56 A C 0.373 177.876 177.584 -0.135 0.000 1.082 56 A CA 0.068 52.023 52.037 -0.137 0.000 0.789 56 A CB 0.325 19.249 19.000 -0.126 0.000 1.025 56 A HN 0.745 nan 8.150 nan 0.000 0.490 57 I N 2.880 123.311 120.570 -0.232 0.000 2.312 57 I HA 0.185 4.354 4.170 -0.003 0.000 0.290 57 I C -0.539 175.542 176.117 -0.060 0.000 1.008 57 I CA -0.415 60.765 61.300 -0.201 0.000 1.226 57 I CB 0.945 38.672 38.000 -0.455 0.000 1.371 57 I HN 0.386 nan 8.210 nan 0.000 0.468 58 I N 7.534 128.103 120.570 -0.002 0.000 2.371 58 I HA 0.246 4.415 4.170 -0.003 0.000 0.290 58 I C 0.055 176.195 176.117 0.039 0.000 1.028 58 I CA -0.442 60.877 61.300 0.031 0.000 1.345 58 I CB 1.353 39.367 38.000 0.023 0.000 1.407 58 I HN 0.156 nan 8.210 nan 0.000 0.501 59 V N 7.338 127.275 119.914 0.038 0.000 2.409 59 V HA 0.310 4.428 4.120 -0.003 0.000 0.290 59 V C 0.190 176.173 176.094 -0.185 0.000 1.017 59 V CA -0.982 61.335 62.300 0.028 0.000 0.841 59 V CB 1.509 33.450 31.823 0.195 0.000 1.003 59 V HN 0.624 nan 8.190 nan 0.000 0.426 60 K N 3.093 123.387 120.400 -0.176 0.000 2.174 60 K HA 0.805 5.123 4.320 -0.003 0.000 0.275 60 K C 0.400 176.802 176.600 -0.330 0.000 1.015 60 K CA -0.125 55.992 56.287 -0.283 0.000 0.933 60 K CB 1.866 34.281 32.500 -0.141 0.000 1.025 60 K HN 0.946 nan 8.250 nan 0.000 0.463 61 G N 1.297 109.801 108.800 -0.493 0.000 2.313 61 G HA2 0.103 4.061 3.960 -0.003 0.000 0.296 61 G HA3 0.103 4.061 3.960 -0.003 0.000 0.296 61 G C -1.691 173.132 174.900 -0.128 0.000 1.356 61 G CA -0.728 44.235 45.100 -0.228 0.000 0.833 61 G HN 0.365 nan 8.290 nan 0.000 0.552 62 E N -0.178 120.144 120.200 0.204 0.000 2.221 62 E HA 0.445 4.793 4.350 -0.003 0.000 0.268 62 E C 1.169 178.030 176.600 0.435 0.000 0.933 62 E CA -0.863 55.699 56.400 0.270 0.000 0.809 62 E CB 2.266 32.060 29.700 0.157 0.000 1.190 62 E HN 0.370 nan 8.360 nan 0.000 0.406 63 L N 0.762 122.204 121.223 0.364 0.000 2.265 63 L HA -0.160 4.178 4.340 -0.003 0.000 0.215 63 L C 1.075 178.030 176.870 0.142 0.000 1.117 63 L CA 0.859 55.833 54.840 0.223 0.000 0.782 63 L CB -0.100 42.037 42.059 0.129 0.000 0.914 63 L HN 0.346 nan 8.230 nan 0.000 0.441 64 D N 0.232 120.720 120.400 0.147 0.000 2.371 64 D HA -0.076 4.563 4.640 -0.003 0.000 0.221 64 D C 0.565 176.943 176.300 0.130 0.000 0.986 64 D CA 0.647 54.716 54.000 0.115 0.000 0.899 64 D CB 0.014 40.870 40.800 0.093 0.000 0.902 64 D HN 0.392 nan 8.370 nan 0.000 0.530 65 E N 0.214 120.508 120.200 0.158 0.000 1.979 65 E HA -0.000 4.348 4.350 -0.003 0.000 0.285 65 E C 0.755 177.430 176.600 0.124 0.000 1.188 65 E CA -0.165 56.324 56.400 0.148 0.000 1.214 65 E CB 0.369 30.176 29.700 0.178 0.000 1.210 65 E HN 0.266 nan 8.360 nan 0.000 0.477 66 H N 2.853 121.944 119.070 0.036 0.000 2.289 66 H HA -0.207 4.348 4.556 -0.001 0.000 0.294 66 H C 1.433 176.765 175.328 0.007 0.000 1.095 66 H CA 2.353 58.406 56.048 0.008 0.000 1.256 66 H CB 0.435 30.199 29.762 0.004 0.000 1.359 66 H HN 0.408 nan 8.280 nan 0.000 0.487 67 E N 0.140 120.323 120.200 -0.028 0.000 2.085 67 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 67 E C 2.294 178.842 176.600 -0.087 0.000 0.994 67 E CA 1.193 57.543 56.400 -0.083 0.000 0.801 67 E CB -0.104 29.609 29.700 0.021 0.000 0.743 67 E HN 0.497 nan 8.360 nan 0.000 0.453 68 K N 1.195 121.587 120.400 -0.014 0.000 2.057 68 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 68 K C 2.207 178.789 176.600 -0.029 0.000 1.049 68 K CA 0.974 57.275 56.287 0.022 0.000 0.931 68 K CB -0.076 32.495 32.500 0.118 0.000 0.714 68 K HN 0.079 nan 8.250 nan 0.000 0.440 69 L N 0.666 121.837 121.223 -0.087 0.000 2.046 69 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 69 L C 2.440 179.204 176.870 -0.177 0.000 1.077 69 L CA 0.923 55.670 54.840 -0.156 0.000 0.747 69 L CB -0.438 41.510 42.059 -0.184 0.000 0.896 69 L HN 0.059 nan 8.230 nan 0.000 0.432 70 V N -0.430 119.333 119.914 -0.252 0.000 2.295 70 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 70 V C 2.523 178.533 176.094 -0.140 0.000 1.049 70 V CA 1.634 63.799 62.300 -0.225 0.000 1.024 70 V CB -0.482 31.168 31.823 -0.287 0.000 0.648 70 V HN 0.423 nan 8.190 nan 0.000 0.447 71 E N -0.178 119.954 120.200 -0.113 0.000 2.153 71 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 71 E C 2.043 178.588 176.600 -0.092 0.000 0.988 71 E CA 1.002 57.355 56.400 -0.078 0.000 0.811 71 E CB -0.367 29.305 29.700 -0.047 0.000 0.746 71 E HN 0.480 nan 8.360 nan 0.000 0.466 72 L N 0.297 121.457 121.223 -0.104 0.000 2.072 72 L HA -0.062 4.276 4.340 -0.003 0.000 0.205 72 L C 2.100 178.856 176.870 -0.191 0.000 1.079 72 L CA 1.333 56.084 54.840 -0.148 0.000 0.752 72 L CB -0.385 41.601 42.059 -0.122 0.000 0.906 72 L HN 0.000 nan 8.230 nan 0.000 0.436 73 M N -0.372 119.140 119.600 -0.147 0.000 2.149 73 M HA -0.230 4.249 4.480 -0.003 0.000 0.261 73 M C 2.128 178.355 176.300 -0.121 0.000 1.064 73 M CA 1.583 56.806 55.300 -0.129 0.000 1.102 73 M CB -1.036 31.497 32.600 -0.112 0.000 1.369 73 M HN 0.269 nan 8.290 nan 0.000 0.408 74 K N 0.080 120.414 120.400 -0.109 0.000 2.360 74 K HA -0.132 4.186 4.320 -0.003 0.000 0.201 74 K C 1.641 178.185 176.600 -0.093 0.000 1.046 74 K CA 0.882 57.118 56.287 -0.085 0.000 0.945 74 K CB -0.024 32.435 32.500 -0.068 0.000 0.750 74 K HN 0.407 nan 8.250 nan 0.000 0.464 75 K N 0.530 120.842 120.400 -0.146 0.000 2.367 75 K HA 0.042 4.361 4.320 -0.003 0.000 0.194 75 K C 0.616 177.100 176.600 -0.193 0.000 1.027 75 K CA 0.124 56.311 56.287 -0.167 0.000 1.075 75 K CB 0.710 33.070 32.500 -0.234 0.000 0.845 75 K HN 0.008 nan 8.250 nan 0.000 0.529 76 V N -2.539 117.262 119.914 -0.189 0.000 3.158 76 V HA 0.363 4.481 4.120 -0.003 0.000 0.315 76 V C -0.203 175.861 176.094 -0.049 0.000 1.148 76 V CA -0.776 61.447 62.300 -0.128 0.000 1.042 76 V CB 1.972 33.687 31.823 -0.180 0.000 1.101 76 V HN -0.118 nan 8.190 nan 0.000 0.448 77 D N -0.226 120.170 120.400 -0.007 0.000 2.531 77 D HA 0.251 4.889 4.640 -0.003 0.000 0.263 77 D C 0.121 176.435 176.300 0.023 0.000 1.057 77 D CA 0.801 54.807 54.000 0.009 0.000 0.909 77 D CB 1.604 42.419 40.800 0.026 0.000 1.236 77 D HN 0.387 nan 8.370 nan 0.000 0.494 78 V N 1.737 121.669 119.914 0.029 0.000 2.680 78 V HA 0.410 4.529 4.120 -0.003 0.000 0.309 78 V C -0.285 175.862 176.094 0.089 0.000 1.052 78 V CA -0.773 61.561 62.300 0.056 0.000 0.908 78 V CB 2.839 34.675 31.823 0.021 0.000 1.001 78 V HN -0.206 nan 8.190 nan 0.000 0.431 79 V N 5.753 125.775 119.914 0.179 0.000 2.483 79 V HA 0.563 4.682 4.120 -0.003 0.000 0.297 79 V C -0.490 175.851 176.094 0.412 0.000 1.027 79 V CA -0.349 62.116 62.300 0.274 0.000 0.855 79 V CB 1.754 33.739 31.823 0.269 0.000 0.995 79 V HN 0.685 nan 8.190 nan 0.000 0.424 80 I N 3.272 124.052 120.570 0.351 0.000 2.465 80 I HA 0.499 4.667 4.170 -0.003 0.000 0.291 80 I C -0.066 176.312 176.117 0.436 0.000 1.014 80 I CA -0.317 61.191 61.300 0.348 0.000 1.093 80 I CB 2.202 40.346 38.000 0.241 0.000 1.267 80 I HN 0.594 nan 8.210 nan 0.000 0.431 81 S N 4.450 120.407 115.700 0.429 0.000 2.449 81 S HA 0.713 5.181 4.470 -0.003 0.000 0.310 81 S C 0.087 174.928 174.600 0.401 0.000 1.096 81 S CA -0.342 58.109 58.200 0.418 0.000 1.095 81 S CB 1.341 64.744 63.200 0.340 0.000 1.007 81 S HN 0.722 nan 8.310 nan 0.000 0.474 82 A N 5.822 128.846 122.820 0.340 0.000 2.676 82 A HA 0.440 4.759 4.320 -0.003 0.000 0.297 82 A C 0.140 177.857 177.584 0.221 0.000 1.132 82 A CA -0.436 51.776 52.037 0.292 0.000 0.972 82 A CB -0.167 18.913 19.000 0.133 0.000 1.197 82 A HN 0.754 nan 8.150 nan 0.000 0.524 83 L N 0.280 121.626 121.223 0.205 0.000 2.464 83 L HA 0.422 4.760 4.340 -0.003 0.000 0.264 83 L C 1.095 178.017 176.870 0.086 0.000 1.199 83 L CA -0.358 54.573 54.840 0.152 0.000 0.818 83 L CB 0.796 42.938 42.059 0.138 0.000 1.102 83 L HN 0.413 nan 8.230 nan 0.000 0.473 84 A N 1.337 124.202 122.820 0.075 0.000 2.272 84 A HA 0.298 4.616 4.320 -0.003 0.000 0.275 84 A C 0.858 178.482 177.584 0.067 0.000 1.096 84 A CA -0.236 51.817 52.037 0.027 0.000 0.822 84 A CB 0.077 19.107 19.000 0.050 0.000 1.088 84 A HN 0.704 nan 8.150 nan 0.000 0.495 85 F N 0.337 120.343 119.950 0.094 0.000 2.087 85 F HA -0.173 4.350 4.527 -0.006 0.000 0.299 85 F C -0.393 175.472 175.800 0.109 0.000 1.100 85 F CA 2.641 60.715 58.000 0.124 0.000 1.226 85 F CB -1.068 38.058 39.000 0.211 0.000 0.983 85 F HN 0.413 nan 8.300 nan 0.000 0.479 86 P HA -0.175 nan 4.420 nan 0.000 0.221 86 P C 0.550 177.944 177.300 0.156 0.000 1.145 86 P CA 1.394 64.611 63.100 0.196 0.000 0.795 86 P CB -0.001 31.790 31.700 0.152 0.000 0.775 87 Q N -1.936 117.954 119.800 0.151 0.000 2.175 87 Q HA 0.241 4.579 4.340 -0.003 0.000 0.225 87 Q C 1.474 177.544 176.000 0.116 0.000 0.837 87 Q CA -0.149 55.727 55.803 0.122 0.000 1.032 87 Q CB -0.493 28.311 28.738 0.110 0.000 1.137 87 Q HN 0.223 nan 8.270 nan 0.000 0.483 88 I N -0.240 120.414 120.570 0.141 0.000 2.127 88 I HA -0.309 3.859 4.170 -0.003 0.000 0.241 88 I C 1.509 177.696 176.117 0.118 0.000 1.075 88 I CA 1.450 62.820 61.300 0.117 0.000 1.334 88 I CB -0.110 37.984 38.000 0.157 0.000 1.040 88 I HN 0.320 nan 8.210 nan 0.000 0.405 89 L N 0.038 121.360 121.223 0.165 0.000 2.478 89 L HA -0.127 4.211 4.340 -0.003 0.000 0.223 89 L C 1.587 178.619 176.870 0.269 0.000 1.140 89 L CA 0.559 55.564 54.840 0.275 0.000 0.842 89 L CB -0.621 41.568 42.059 0.217 0.000 0.953 89 L HN 0.241 nan 8.230 nan 0.000 0.452 90 D N 0.196 120.686 120.400 0.150 0.000 2.310 90 D HA -0.148 4.490 4.640 -0.003 0.000 0.212 90 D C 2.065 178.400 176.300 0.057 0.000 0.965 90 D CA 0.763 54.827 54.000 0.107 0.000 0.879 90 D CB 0.078 40.926 40.800 0.080 0.000 0.921 90 D HN 0.410 nan 8.370 nan 0.000 0.510 91 Q N -0.849 118.970 119.800 0.031 0.000 2.439 91 Q HA -0.088 4.250 4.340 -0.003 0.000 0.211 91 Q C 1.459 177.378 176.000 -0.136 0.000 0.978 91 Q CA 0.414 56.171 55.803 -0.076 0.000 0.897 91 Q CB -0.100 28.607 28.738 -0.053 0.000 0.956 91 Q HN 0.344 nan 8.270 nan 0.000 0.483 92 F N 0.956 120.885 119.950 -0.034 0.000 2.451 92 F HA -0.130 4.400 4.527 0.004 0.000 0.299 92 F C 1.901 177.661 175.800 -0.068 0.000 1.101 92 F CA 1.043 59.019 58.000 -0.040 0.000 1.436 92 F CB 0.178 39.163 39.000 -0.024 0.000 1.074 92 F HN -0.030 nan 8.300 nan 0.000 0.553 93 K N -0.013 120.423 120.400 0.061 0.000 2.116 93 K HA -0.047 4.271 4.320 -0.003 0.000 0.203 93 K C 1.957 178.489 176.600 -0.114 0.000 1.052 93 K CA 1.115 57.406 56.287 0.007 0.000 0.952 93 K CB -0.116 32.384 32.500 0.001 0.000 0.729 93 K HN 0.261 nan 8.250 nan 0.000 0.446 94 I N 0.853 121.261 120.570 -0.270 0.000 2.202 94 I HA -0.250 3.918 4.170 -0.003 0.000 0.242 94 I C 2.242 178.121 176.117 -0.397 0.000 1.091 94 I CA 0.659 61.677 61.300 -0.469 0.000 1.368 94 I CB -0.121 37.459 38.000 -0.699 0.000 1.058 94 I HN 0.082 nan 8.210 nan 0.000 0.410 95 L N 1.107 122.113 121.223 -0.362 0.000 2.046 95 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 95 L C 2.376 179.157 176.870 -0.148 0.000 1.077 95 L CA 1.931 56.574 54.840 -0.329 0.000 0.747 95 L CB -0.652 41.248 42.059 -0.266 0.000 0.896 95 L HN 0.170 nan 8.230 nan 0.000 0.432 96 E N -0.440 119.736 120.200 -0.039 0.000 2.077 96 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 96 E C 2.121 178.761 176.600 0.066 0.000 0.989 96 E CA 1.469 57.899 56.400 0.050 0.000 0.800 96 E CB -0.296 29.462 29.700 0.097 0.000 0.746 96 E HN 0.541 nan 8.360 nan 0.000 0.452 97 A N 0.332 123.151 122.820 -0.003 0.000 1.930 97 A HA -0.116 4.203 4.320 -0.003 0.000 0.217 97 A C 2.301 179.817 177.584 -0.114 0.000 1.175 97 A CA 1.334 53.314 52.037 -0.095 0.000 0.627 97 A CB -0.626 18.268 19.000 -0.178 0.000 0.815 97 A HN 0.348 nan 8.150 nan 0.000 0.443 98 I N -0.456 120.020 120.570 -0.157 0.000 2.226 98 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 98 I C 2.460 178.524 176.117 -0.088 0.000 1.100 98 I CA 1.640 62.846 61.300 -0.158 0.000 1.374 98 I CB -0.276 37.561 38.000 -0.273 0.000 1.057 98 I HN 0.310 nan 8.210 nan 0.000 0.413 99 K N 0.244 120.607 120.400 -0.062 0.000 2.057 99 K HA -0.139 4.179 4.320 -0.003 0.000 0.207 99 K C 2.042 178.639 176.600 -0.005 0.000 1.049 99 K CA 1.310 57.586 56.287 -0.019 0.000 0.931 99 K CB -0.221 32.282 32.500 0.004 0.000 0.714 99 K HN 0.158 nan 8.250 nan 0.000 0.440 100 V N 1.264 121.182 119.914 0.006 0.000 2.307 100 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 100 V C 2.349 178.432 176.094 -0.017 0.000 1.045 100 V CA 1.981 64.289 62.300 0.014 0.000 1.024 100 V CB -0.651 31.202 31.823 0.050 0.000 0.651 100 V HN 0.353 nan 8.190 nan 0.000 0.449 101 A N -0.359 122.434 122.820 -0.045 0.000 1.877 101 A HA 0.061 4.379 4.320 -0.003 0.000 0.216 101 A C 2.354 179.918 177.584 -0.035 0.000 1.186 101 A CA 2.141 54.147 52.037 -0.051 0.000 0.620 101 A CB -1.090 17.866 19.000 -0.074 0.000 0.822 101 A HN 1.295 nan 8.150 nan 0.000 0.443 102 G N -0.330 108.452 108.800 -0.031 0.000 2.189 102 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.267 102 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.267 102 G C 0.604 175.494 174.900 -0.016 0.000 0.975 102 G CA 1.001 46.090 45.100 -0.018 0.000 0.644 102 G HN 0.998 nan 8.290 nan 0.000 0.537 103 N N 0.121 118.807 118.700 -0.023 0.000 2.236 103 N HA 0.138 4.876 4.740 -0.003 0.000 0.196 103 N C 0.698 176.200 175.510 -0.013 0.000 1.114 103 N CA -0.176 52.863 53.050 -0.018 0.000 0.859 103 N CB 0.457 38.930 38.487 -0.023 0.000 0.982 103 N HN 0.298 nan 8.380 nan 0.000 0.493 104 I N 2.040 122.601 120.570 -0.015 0.000 2.618 104 I HA 0.008 4.176 4.170 -0.003 0.000 0.284 104 I C 1.284 177.413 176.117 0.019 0.000 1.146 104 I CA 0.139 61.439 61.300 -0.000 0.000 1.425 104 I CB 0.888 38.884 38.000 -0.008 0.000 1.383 104 I HN -0.014 nan 8.210 nan 0.000 0.562 105 K N 4.993 125.409 120.400 0.027 0.000 2.356 105 K HA 0.137 4.455 4.320 -0.003 0.000 0.195 105 K C 0.539 177.161 176.600 0.036 0.000 1.037 105 K CA 0.236 56.538 56.287 0.025 0.000 1.014 105 K CB 0.188 32.700 32.500 0.019 0.000 0.815 105 K HN 0.447 nan 8.250 nan 0.000 0.507 106 R N -0.461 120.083 120.500 0.073 0.000 2.633 106 R HA 0.277 4.615 4.340 -0.003 0.000 0.256 106 R C -2.183 174.249 176.300 0.221 0.000 1.131 106 R CA -0.395 55.766 56.100 0.102 0.000 0.994 106 R CB 0.693 31.027 30.300 0.057 0.000 1.261 106 R HN 0.006 nan 8.270 nan 0.000 0.446 107 F N 5.363 125.351 119.950 0.064 0.000 2.493 107 F HA 0.608 5.132 4.527 -0.005 0.000 0.329 107 F C -1.475 174.398 175.800 0.121 0.000 1.126 107 F CA -1.228 56.825 58.000 0.088 0.000 0.937 107 F CB 1.122 40.167 39.000 0.075 0.000 1.146 107 F HN 0.372 nan 8.300 nan 0.000 0.442 108 L N 8.793 129.895 121.223 -0.202 0.000 2.318 108 L HA 0.465 4.803 4.340 -0.003 0.000 0.277 108 L C -2.154 174.332 176.870 -0.640 0.000 1.008 108 L CA -2.013 52.640 54.840 -0.311 0.000 0.846 108 L CB 1.102 43.181 42.059 0.033 0.000 1.220 108 L HN 0.405 nan 8.230 nan 0.000 0.423 109 P HA 0.048 nan 4.420 nan 0.000 0.274 109 P C -0.228 176.838 177.300 -0.389 0.000 1.256 109 P CA -0.502 62.182 63.100 -0.693 0.000 0.795 109 P CB 0.892 32.229 31.700 -0.606 0.000 1.038 110 S N 0.838 116.424 115.700 -0.189 0.000 2.700 110 S HA 0.087 4.555 4.470 -0.003 0.000 0.321 110 S C 0.285 174.728 174.600 -0.261 0.000 1.161 110 S CA -0.273 57.871 58.200 -0.093 0.000 1.078 110 S CB -1.238 61.997 63.200 0.058 0.000 1.302 110 S HN 0.248 nan 8.310 nan 0.000 0.540 111 D N 3.097 123.160 120.400 -0.561 0.000 2.949 111 D HA 0.178 4.816 4.640 -0.003 0.000 0.247 111 D C 0.147 176.297 176.300 -0.250 0.000 1.552 111 D CA -0.009 53.734 54.000 -0.429 0.000 1.231 111 D CB -0.494 40.014 40.800 -0.487 0.000 0.990 111 D HN 0.626 nan 8.370 nan 0.000 0.270 112 F N 0.968 120.913 119.950 -0.008 0.000 2.943 112 F HA -0.140 4.384 4.527 -0.004 0.000 0.258 112 F C 0.974 176.805 175.800 0.053 0.000 0.995 112 F CA 0.210 58.265 58.000 0.091 0.000 0.896 112 F CB -1.408 37.750 39.000 0.263 0.000 0.821 112 F HN 0.276 nan 8.300 nan 0.000 0.828 113 G N -0.853 107.988 108.800 0.069 0.000 3.319 113 G HA2 0.526 4.485 3.960 -0.003 0.000 0.158 113 G HA3 0.526 4.485 3.960 -0.003 0.000 0.158 113 G C -0.355 174.566 174.900 0.034 0.000 1.205 113 G CA -0.020 45.096 45.100 0.027 0.000 1.252 113 G HN 0.689 nan 8.290 nan 0.000 0.668 114 V N -0.905 119.041 119.914 0.053 0.000 2.953 114 V HA 0.660 4.778 4.120 -0.003 0.000 0.304 114 V C 0.089 176.170 176.094 -0.021 0.000 1.073 114 V CA -0.614 61.716 62.300 0.050 0.000 1.064 114 V CB 1.723 33.603 31.823 0.095 0.000 1.047 114 V HN 0.477 nan 8.190 nan 0.000 0.478 115 E N 3.120 123.295 120.200 -0.042 0.000 1.865 115 E HA 0.066 4.415 4.350 -0.003 0.000 0.269 115 E C 1.327 177.825 176.600 -0.171 0.000 1.177 115 E CA 0.051 56.369 56.400 -0.136 0.000 0.932 115 E CB 0.599 30.156 29.700 -0.240 0.000 1.066 115 E HN 0.946 nan 8.360 nan 0.000 0.405 116 E N 2.667 122.760 120.200 -0.179 0.000 2.333 116 E HA -0.203 4.145 4.350 -0.003 0.000 0.198 116 E C -0.052 176.431 176.600 -0.195 0.000 1.007 116 E CA 0.776 57.055 56.400 -0.201 0.000 0.845 116 E CB 0.214 29.776 29.700 -0.229 0.000 0.766 116 E HN 0.259 nan 8.360 nan 0.000 0.507 117 D N 1.254 121.537 120.400 -0.195 0.000 2.340 117 D HA -0.006 4.632 4.640 -0.003 0.000 0.220 117 D C 1.458 177.669 176.300 -0.150 0.000 1.039 117 D CA 0.388 54.289 54.000 -0.165 0.000 0.866 117 D CB 0.110 40.820 40.800 -0.150 0.000 0.913 117 D HN 0.495 nan 8.370 nan 0.000 0.523 118 R N -0.033 120.359 120.500 -0.180 0.000 2.541 118 R HA 0.200 4.538 4.340 -0.003 0.000 0.332 118 R C 0.177 176.396 176.300 -0.136 0.000 0.951 118 R CA -0.227 55.766 56.100 -0.177 0.000 1.136 118 R CB -0.091 30.037 30.300 -0.286 0.000 1.449 118 R HN 0.047 nan 8.270 nan 0.000 0.531 119 I N -2.010 118.487 120.570 -0.121 0.000 2.865 119 I HA 0.584 4.752 4.170 -0.003 0.000 0.302 119 I C -1.599 174.469 176.117 -0.082 0.000 1.140 119 I CA -1.195 60.063 61.300 -0.069 0.000 1.021 119 I CB 2.391 40.374 38.000 -0.029 0.000 1.233 119 I HN -0.037 nan 8.210 nan 0.000 0.427 120 N N 2.278 120.948 118.700 -0.050 0.000 2.292 120 N HA 0.909 5.647 4.740 -0.003 0.000 0.303 120 N C -1.046 174.449 175.510 -0.025 0.000 1.140 120 N CA -0.731 52.281 53.050 -0.064 0.000 0.788 120 N CB 2.234 40.690 38.487 -0.051 0.000 1.361 120 N HN 1.007 nan 8.380 nan 0.000 0.489 121 A N 0.700 123.495 122.820 -0.042 0.000 2.475 121 A HA 0.660 4.978 4.320 -0.003 0.000 0.281 121 A C -0.942 176.634 177.584 -0.013 0.000 1.263 121 A CA -0.662 51.397 52.037 0.037 0.000 0.776 121 A CB 0.544 19.652 19.000 0.180 0.000 1.347 121 A HN 0.527 nan 8.150 nan 0.000 0.443 122 L N 0.423 121.635 121.223 -0.019 0.000 2.452 122 L HA 0.184 4.522 4.340 -0.003 0.000 0.267 122 L C -1.478 175.360 176.870 -0.053 0.000 1.188 122 L CA -1.396 53.393 54.840 -0.085 0.000 0.821 122 L CB 0.431 42.391 42.059 -0.166 0.000 1.102 122 L HN 0.515 nan 8.230 nan 0.000 0.470 123 P HA -0.207 nan 4.420 nan 0.000 0.222 123 P C -1.439 175.824 177.300 -0.063 0.000 1.157 123 P CA 1.841 64.902 63.100 -0.066 0.000 0.905 123 P CB -0.688 30.974 31.700 -0.064 0.000 0.792 124 P HA -0.166 nan 4.420 nan 0.000 0.215 124 P C 1.466 178.742 177.300 -0.041 0.000 1.153 124 P CA 1.147 64.202 63.100 -0.074 0.000 0.853 124 P CB -0.403 31.235 31.700 -0.104 0.000 0.788 125 F N 0.406 120.228 119.950 -0.214 0.000 2.387 125 F HA 0.039 4.563 4.527 -0.004 0.000 0.294 125 F C 2.087 177.780 175.800 -0.178 0.000 1.093 125 F CA 0.693 58.550 58.000 -0.238 0.000 1.420 125 F CB -0.634 38.243 39.000 -0.204 0.000 1.086 125 F HN -0.197 nan 8.300 nan 0.000 0.531 126 E N 0.719 120.827 120.200 -0.153 0.000 2.160 126 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 126 E C 2.160 178.638 176.600 -0.204 0.000 0.991 126 E CA 1.426 57.689 56.400 -0.229 0.000 0.810 126 E CB -0.454 29.165 29.700 -0.134 0.000 0.742 126 E HN 0.337 nan 8.360 nan 0.000 0.466 127 A N 0.178 122.911 122.820 -0.146 0.000 1.930 127 A HA -0.088 4.231 4.320 -0.003 0.000 0.217 127 A C 2.258 179.771 177.584 -0.119 0.000 1.175 127 A CA 1.251 53.221 52.037 -0.112 0.000 0.627 127 A CB -0.554 18.396 19.000 -0.083 0.000 0.815 127 A HN 0.328 nan 8.150 nan 0.000 0.443 128 L N -0.090 121.031 121.223 -0.170 0.000 2.044 128 L HA -0.112 4.226 4.340 -0.003 0.000 0.205 128 L C 2.557 179.377 176.870 -0.082 0.000 1.075 128 L CA 1.601 56.353 54.840 -0.146 0.000 0.747 128 L CB -0.627 41.187 42.059 -0.409 0.000 0.903 128 L HN 0.645 nan 8.230 nan 0.000 0.435 129 I N -2.562 117.844 120.570 -0.273 0.000 2.830 129 I HA -0.127 4.041 4.170 -0.003 0.000 0.263 129 I C 2.252 178.258 176.117 -0.184 0.000 1.230 129 I CA 0.982 62.130 61.300 -0.253 0.000 1.480 129 I CB -0.317 37.378 38.000 -0.508 0.000 1.095 129 I HN 0.167 nan 8.210 nan 0.000 0.455 130 E N 2.229 122.332 120.200 -0.161 0.000 2.152 130 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 130 E C 2.210 178.770 176.600 -0.066 0.000 0.983 130 E CA 1.284 57.616 56.400 -0.115 0.000 0.818 130 E CB -0.119 29.523 29.700 -0.098 0.000 0.758 130 E HN 0.485 nan 8.360 nan 0.000 0.467 131 R N -0.146 120.334 120.500 -0.033 0.000 2.075 131 R HA -0.037 4.301 4.340 -0.003 0.000 0.232 131 R C 2.547 178.850 176.300 0.004 0.000 1.126 131 R CA 1.622 57.736 56.100 0.024 0.000 0.963 131 R CB -0.218 30.123 30.300 0.067 0.000 0.858 131 R HN 0.317 nan 8.270 nan 0.000 0.435 132 Q N 0.084 119.862 119.800 -0.037 0.000 2.170 132 Q HA -0.118 4.220 4.340 -0.003 0.000 0.203 132 Q C 2.064 177.952 176.000 -0.186 0.000 0.976 132 Q CA 1.206 56.942 55.803 -0.111 0.000 0.858 132 Q CB -0.019 28.643 28.738 -0.127 0.000 0.907 132 Q HN 0.305 nan 8.270 nan 0.000 0.433 133 R N 0.136 120.538 120.500 -0.163 0.000 2.075 133 R HA -0.034 4.304 4.340 -0.003 0.000 0.232 133 R C 2.255 178.482 176.300 -0.122 0.000 1.126 133 R CA 1.268 57.258 56.100 -0.182 0.000 0.963 133 R CB -0.177 30.034 30.300 -0.149 0.000 0.858 133 R HN 0.276 nan 8.270 nan 0.000 0.435 134 M N 0.253 119.829 119.600 -0.040 0.000 2.149 134 M HA -0.195 4.283 4.480 -0.003 0.000 0.261 134 M C 2.043 178.385 176.300 0.070 0.000 1.064 134 M CA 1.430 56.768 55.300 0.063 0.000 1.102 134 M CB -0.220 32.473 32.600 0.155 0.000 1.369 134 M HN 0.101 nan 8.290 nan 0.000 0.408 135 I N 0.124 120.657 120.570 -0.063 0.000 2.179 135 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 135 I C 2.415 178.404 176.117 -0.213 0.000 1.088 135 I CA 1.674 62.818 61.300 -0.261 0.000 1.357 135 I CB -1.174 36.661 38.000 -0.274 0.000 1.051 135 I HN 0.349 nan 8.210 nan 0.000 0.409 136 R N 0.236 120.574 120.500 -0.270 0.000 2.091 136 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 136 R C 2.343 178.551 176.300 -0.154 0.000 1.136 136 R CA 1.013 56.912 56.100 -0.335 0.000 0.959 136 R CB -0.273 29.660 30.300 -0.613 0.000 0.856 136 R HN 0.316 nan 8.270 nan 0.000 0.437 137 R N 0.419 120.858 120.500 -0.102 0.000 2.096 137 R HA -0.047 4.292 4.340 -0.003 0.000 0.235 137 R C 2.137 178.447 176.300 0.016 0.000 1.127 137 R CA 1.444 57.525 56.100 -0.032 0.000 0.968 137 R CB -0.749 29.544 30.300 -0.011 0.000 0.861 137 R HN 0.261 nan 8.270 nan 0.000 0.440 138 A N 1.123 123.967 122.820 0.041 0.000 1.898 138 A HA -0.066 4.253 4.320 -0.003 0.000 0.216 138 A C 2.335 179.951 177.584 0.053 0.000 1.181 138 A CA 0.923 53.013 52.037 0.088 0.000 0.620 138 A CB -0.436 18.663 19.000 0.165 0.000 0.819 138 A HN 0.167 nan 8.150 nan 0.000 0.442 139 I N -0.214 120.373 120.570 0.027 0.000 2.163 139 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 139 I C 2.501 178.671 176.117 0.089 0.000 1.085 139 I CA 1.949 63.300 61.300 0.084 0.000 1.347 139 I CB -0.453 37.610 38.000 0.106 0.000 1.044 139 I HN 0.438 nan 8.210 nan 0.000 0.408 140 E N 0.286 120.510 120.200 0.040 0.000 2.106 140 E HA -0.267 4.082 4.350 -0.003 0.000 0.192 140 E C 2.056 178.700 176.600 0.074 0.000 0.984 140 E CA 1.097 57.539 56.400 0.070 0.000 0.806 140 E CB -0.138 29.580 29.700 0.029 0.000 0.750 140 E HN 0.476 nan 8.360 nan 0.000 0.458 141 E N 0.685 120.919 120.200 0.057 0.000 2.110 141 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 141 E C 1.606 178.240 176.600 0.056 0.000 0.988 141 E CA 1.050 57.482 56.400 0.053 0.000 0.804 141 E CB -0.002 29.729 29.700 0.052 0.000 0.745 141 E HN 0.219 nan 8.360 nan 0.000 0.458 142 A N 0.292 123.151 122.820 0.065 0.000 2.275 142 A HA 0.093 4.411 4.320 -0.003 0.000 0.212 142 A C 0.384 178.007 177.584 0.065 0.000 1.201 142 A CA 0.484 52.557 52.037 0.060 0.000 0.843 142 A CB -0.431 18.604 19.000 0.057 0.000 0.873 142 A HN 0.524 nan 8.150 nan 0.000 0.492 143 N N -0.653 118.097 118.700 0.083 0.000 2.747 143 N HA -0.127 4.611 4.740 -0.003 0.000 0.249 143 N C -0.613 174.957 175.510 0.099 0.000 1.107 143 N CA 0.346 53.449 53.050 0.089 0.000 0.707 143 N CB -0.987 37.534 38.487 0.057 0.000 1.054 143 N HN 0.354 nan 8.380 nan 0.000 0.555 144 I N 1.544 122.195 120.570 0.136 0.000 2.416 144 I HA 0.168 4.336 4.170 -0.003 0.000 0.288 144 I C -1.473 174.764 176.117 0.200 0.000 1.051 144 I CA -2.087 59.301 61.300 0.147 0.000 1.375 144 I CB -0.131 37.969 38.000 0.167 0.000 1.407 144 I HN -0.060 nan 8.210 nan 0.000 0.516 145 P HA 0.112 nan 4.420 nan 0.000 0.267 145 P C -1.283 176.060 177.300 0.071 0.000 1.205 145 P CA 0.441 63.545 63.100 0.006 0.000 0.765 145 P CB 0.354 32.045 31.700 -0.016 0.000 0.828 146 Y N -0.492 119.756 120.300 -0.087 0.000 2.715 146 Y HA 0.830 5.379 4.550 -0.001 0.000 0.331 146 Y C -1.114 174.622 175.900 -0.273 0.000 1.197 146 Y CA -1.187 56.810 58.100 -0.172 0.000 1.079 146 Y CB 0.766 39.047 38.460 -0.297 0.000 1.298 146 Y HN 0.250 nan 8.280 nan 0.000 0.477 147 T N 1.234 115.765 114.554 -0.039 0.000 3.172 147 T HA 0.352 4.701 4.350 -0.003 0.000 0.320 147 T C -1.852 172.869 174.700 0.035 0.000 1.085 147 T CA -0.687 61.373 62.100 -0.067 0.000 1.052 147 T CB 0.458 69.321 68.868 -0.009 0.000 1.107 147 T HN 0.625 nan 8.240 nan 0.000 0.458 148 Y N 1.740 122.092 120.300 0.085 0.000 2.342 148 Y HA 0.526 5.075 4.550 -0.002 0.000 0.338 148 Y C 0.199 176.020 175.900 -0.131 0.000 0.965 148 Y CA -1.166 56.878 58.100 -0.093 0.000 1.159 148 Y CB 1.165 39.570 38.460 -0.092 0.000 1.157 148 Y HN 0.278 nan 8.280 nan 0.000 0.486 149 V N 3.295 123.146 119.914 -0.105 0.000 2.383 149 V HA 0.158 4.277 4.120 -0.003 0.000 0.275 149 V C 0.013 175.960 176.094 -0.245 0.000 1.036 149 V CA -0.401 61.786 62.300 -0.187 0.000 0.889 149 V CB 1.540 33.289 31.823 -0.123 0.000 0.985 149 V HN 0.750 nan 8.190 nan 0.000 0.459 150 S N 4.068 119.648 115.700 -0.199 0.000 2.474 150 S HA 0.546 5.014 4.470 -0.003 0.000 0.320 150 S C 0.860 175.360 174.600 -0.166 0.000 1.067 150 S CA 0.027 58.161 58.200 -0.109 0.000 1.127 150 S CB 1.001 64.198 63.200 -0.004 0.000 0.971 150 S HN 0.925 nan 8.310 nan 0.000 0.472 151 A N 4.848 127.636 122.820 -0.053 0.000 2.251 151 A HA 0.259 4.577 4.320 -0.003 0.000 0.209 151 A C 1.095 178.839 177.584 0.267 0.000 1.187 151 A CA -0.019 52.066 52.037 0.081 0.000 0.823 151 A CB -0.478 18.777 19.000 0.426 0.000 0.846 151 A HN 0.867 nan 8.150 nan 0.000 0.486 152 N N -1.466 117.339 118.700 0.175 0.000 1.387 152 N HA -0.177 4.561 4.740 -0.003 0.000 0.119 152 N C -0.105 175.511 175.510 0.176 0.000 0.852 152 N CA 1.400 54.540 53.050 0.151 0.000 0.874 152 N CB -1.435 37.144 38.487 0.154 0.000 0.970 152 N HN 0.413 nan 8.380 nan 0.000 0.642 153 C N 1.824 121.230 119.300 0.176 0.000 2.514 153 C HA 0.366 4.824 4.460 -0.003 0.000 0.392 153 C C 0.559 175.887 174.990 0.564 0.000 1.294 153 C CA -0.548 58.592 59.018 0.205 0.000 1.957 153 C CB -1.387 26.375 27.740 0.036 0.000 2.541 153 C HN 0.292 nan 8.230 nan 0.000 0.569 154 F N 2.628 122.848 119.950 0.451 0.000 2.494 154 F HA 0.232 4.757 4.527 -0.003 0.000 0.369 154 F C 1.322 177.470 175.800 0.580 0.000 1.098 154 F CA -0.509 57.763 58.000 0.454 0.000 1.154 154 F CB -0.539 38.708 39.000 0.412 0.000 1.103 154 F HN 0.833 nan 8.300 nan 0.000 0.549 155 A N 2.958 126.171 122.820 0.655 0.000 1.865 155 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 155 A C 2.337 180.255 177.584 0.558 0.000 1.191 155 A CA 2.100 54.476 52.037 0.564 0.000 0.623 155 A CB -0.708 18.573 19.000 0.469 0.000 0.826 155 A HN 0.648 nan 8.150 nan 0.000 0.444 156 S N -1.876 114.204 115.700 0.632 0.000 2.382 156 S HA -0.155 4.313 4.470 -0.003 0.000 0.228 156 S C 1.793 176.737 174.600 0.574 0.000 1.027 156 S CA 1.386 60.010 58.200 0.708 0.000 0.991 156 S CB -0.581 63.014 63.200 0.657 0.000 0.823 156 S HN 0.650 nan 8.310 nan 0.000 0.469 157 Y N 1.047 121.602 120.300 0.425 0.000 2.097 157 Y HA -0.205 4.343 4.550 -0.003 0.000 0.282 157 Y C 1.756 177.622 175.900 -0.056 0.000 1.152 157 Y CA 1.706 59.889 58.100 0.138 0.000 1.136 157 Y CB -0.335 38.153 38.460 0.047 0.000 0.975 157 Y HN 0.223 nan 8.280 nan 0.000 0.498 158 F N -0.821 119.417 119.950 0.481 0.000 2.512 158 F HA -0.057 4.468 4.527 -0.004 0.000 0.296 158 F C 2.068 177.924 175.800 0.093 0.000 1.110 158 F CA 0.704 58.888 58.000 0.307 0.000 1.446 158 F CB -0.209 38.986 39.000 0.325 0.000 1.092 158 F HN 0.032 nan 8.300 nan 0.000 0.554 159 I N -0.189 120.453 120.570 0.120 0.000 2.252 159 I HA -0.281 3.888 4.170 -0.003 0.000 0.245 159 I C 2.155 178.063 176.117 -0.348 0.000 1.102 159 I CA 0.918 62.050 61.300 -0.280 0.000 1.385 159 I CB -0.379 37.197 38.000 -0.707 0.000 1.064 159 I HN 0.117 nan 8.210 nan 0.000 0.414 160 N N 0.272 118.897 118.700 -0.125 0.000 2.120 160 N HA -0.238 4.500 4.740 -0.003 0.000 0.188 160 N C 1.874 177.347 175.510 -0.062 0.000 1.024 160 N CA 1.511 54.563 53.050 0.004 0.000 0.852 160 N CB -0.375 38.239 38.487 0.211 0.000 1.003 160 N HN 0.337 nan 8.380 nan 0.000 0.424 161 Y N 1.428 121.611 120.300 -0.195 0.000 2.200 161 Y HA -0.023 4.526 4.550 -0.002 0.000 0.290 161 Y C 2.243 178.066 175.900 -0.128 0.000 1.137 161 Y CA 1.285 59.275 58.100 -0.183 0.000 1.163 161 Y CB -0.180 38.124 38.460 -0.259 0.000 0.988 161 Y HN -0.024 nan 8.280 nan 0.000 0.518 162 L N -1.063 120.150 121.223 -0.017 0.000 2.127 162 L HA -0.119 4.220 4.340 -0.003 0.000 0.203 162 L C 1.957 178.636 176.870 -0.318 0.000 1.080 162 L CA 0.849 55.604 54.840 -0.141 0.000 0.768 162 L CB -0.337 41.639 42.059 -0.137 0.000 0.924 162 L HN 0.198 nan 8.230 nan 0.000 0.444 163 L N -1.151 119.824 121.223 -0.414 0.000 2.477 163 L HA 0.116 4.454 4.340 -0.003 0.000 0.220 163 L C 0.389 176.927 176.870 -0.554 0.000 1.106 163 L CA -0.236 54.258 54.840 -0.576 0.000 0.851 163 L CB -0.032 41.495 42.059 -0.887 0.000 0.994 163 L HN 0.203 nan 8.230 nan 0.000 0.462 164 R N -0.399 119.782 120.500 -0.531 0.000 3.225 164 R HA -0.164 4.174 4.340 -0.003 0.000 0.245 164 R C -1.641 174.263 176.300 -0.660 0.000 0.928 164 R CA 0.492 56.153 56.100 -0.731 0.000 0.632 164 R CB -1.759 28.177 30.300 -0.607 0.000 1.038 164 R HN 0.322 nan 8.270 nan 0.000 0.461 165 P HA -0.197 nan 4.420 nan 0.000 0.220 165 P C 0.841 178.184 177.300 0.072 0.000 1.144 165 P CA 1.485 64.547 63.100 -0.063 0.000 0.800 165 P CB -0.232 31.454 31.700 -0.023 0.000 0.772 166 Y N -1.923 118.448 120.300 0.117 0.000 2.495 166 Y HA 0.501 5.049 4.550 -0.003 0.000 0.293 166 Y C 0.144 176.094 175.900 0.082 0.000 1.186 166 Y CA -1.396 56.770 58.100 0.110 0.000 1.266 166 Y CB -0.714 37.797 38.460 0.085 0.000 1.101 166 Y HN -0.194 nan 8.280 nan 0.000 0.517 167 D N 2.491 122.812 120.400 -0.132 0.000 2.492 167 D HA 0.217 4.856 4.640 -0.003 0.000 0.248 167 D C -2.224 174.104 176.300 0.047 0.000 1.101 167 D CA -2.150 51.822 54.000 -0.048 0.000 0.840 167 D CB 2.367 43.050 40.800 -0.195 0.000 1.209 167 D HN 0.026 nan 8.370 nan 0.000 0.524 168 P HA 0.014 nan 4.420 nan 0.000 0.253 168 P C 0.191 177.557 177.300 0.109 0.000 1.281 168 P CA -0.011 63.153 63.100 0.106 0.000 0.792 168 P CB -0.112 31.637 31.700 0.082 0.000 1.193 169 K N 0.051 120.511 120.400 0.101 0.000 2.336 169 K HA 0.048 4.366 4.320 -0.003 0.000 0.262 169 K C 0.021 176.736 176.600 0.192 0.000 0.992 169 K CA -0.019 56.328 56.287 0.100 0.000 0.927 169 K CB 0.661 33.189 32.500 0.046 0.000 0.956 169 K HN -0.213 nan 8.250 nan 0.000 0.495 170 D N 0.929 121.413 120.400 0.140 0.000 2.360 170 D HA 0.037 4.675 4.640 -0.003 0.000 0.210 170 D C -0.405 176.034 176.300 0.232 0.000 1.047 170 D CA 0.586 54.675 54.000 0.148 0.000 0.854 170 D CB 0.406 41.229 40.800 0.039 0.000 0.936 170 D HN 0.531 nan 8.370 nan 0.000 0.514 171 E N 0.020 120.327 120.200 0.179 0.000 2.263 171 E HA 0.623 4.971 4.350 -0.003 0.000 0.264 171 E C -0.323 176.287 176.600 0.018 0.000 0.923 171 E CA -0.559 55.908 56.400 0.112 0.000 0.802 171 E CB 2.665 32.382 29.700 0.028 0.000 1.228 171 E HN -0.102 nan 8.360 nan 0.000 0.417 172 I N 0.979 121.509 120.570 -0.068 0.000 2.619 172 I HA 0.250 4.418 4.170 -0.003 0.000 0.292 172 I C -0.737 175.228 176.117 -0.253 0.000 1.100 172 I CA -0.770 60.392 61.300 -0.230 0.000 1.043 172 I CB 2.462 40.257 38.000 -0.343 0.000 1.239 172 I HN 0.410 nan 8.210 nan 0.000 0.420 173 T N 5.170 119.528 114.554 -0.327 0.000 2.817 173 T HA 0.409 4.758 4.350 -0.003 0.000 0.293 173 T C -0.175 174.154 174.700 -0.619 0.000 0.964 173 T CA -0.276 61.559 62.100 -0.442 0.000 1.085 173 T CB 1.186 69.776 68.868 -0.463 0.000 0.921 173 T HN 0.183 nan 8.240 nan 0.000 0.502 174 V N 4.148 123.661 119.914 -0.669 0.000 2.555 174 V HA 0.382 4.500 4.120 -0.003 0.000 0.302 174 V C -1.056 174.660 176.094 -0.630 0.000 1.038 174 V CA -1.023 60.880 62.300 -0.661 0.000 0.887 174 V CB 1.283 32.617 31.823 -0.815 0.000 0.991 174 V HN 0.767 nan 8.190 nan 0.000 0.434 175 Y N 3.121 123.361 120.300 -0.101 0.000 2.341 175 Y HA 0.630 5.179 4.550 -0.002 0.000 0.340 175 Y C 1.065 176.997 175.900 0.052 0.000 0.997 175 Y CA 0.797 58.902 58.100 0.008 0.000 1.149 175 Y CB 1.074 39.572 38.460 0.065 0.000 1.171 175 Y HN 1.032 nan 8.280 nan 0.000 0.494 176 G N 1.653 110.570 108.800 0.195 0.000 2.562 176 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.250 176 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.250 176 G C 1.059 176.098 174.900 0.232 0.000 1.269 176 G CA 0.183 45.383 45.100 0.166 0.000 0.919 176 G HN 0.942 nan 8.290 nan 0.000 0.574 177 T N -1.796 112.863 114.554 0.174 0.000 2.995 177 T HA 0.356 4.704 4.350 -0.003 0.000 0.269 177 T C 2.715 177.562 174.700 0.244 0.000 1.091 177 T CA 2.002 64.216 62.100 0.190 0.000 1.128 177 T CB -0.215 68.703 68.868 0.084 0.000 0.891 177 T HN 2.831 nan 8.240 nan 0.000 0.492 178 G N 1.309 110.211 108.800 0.170 0.000 2.159 178 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.256 178 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.256 178 G C 0.528 175.507 174.900 0.132 0.000 0.977 178 G CA 0.359 45.536 45.100 0.129 0.000 0.652 178 G HN 0.611 nan 8.290 nan 0.000 0.531 179 E N 0.074 120.344 120.200 0.117 0.000 2.479 179 E HA 0.453 4.801 4.350 -0.003 0.000 0.193 179 E C 1.480 178.134 176.600 0.091 0.000 1.049 179 E CA 0.297 56.751 56.400 0.089 0.000 0.870 179 E CB 0.439 30.177 29.700 0.062 0.000 0.944 179 E HN 0.739 nan 8.360 nan 0.000 0.492 180 A N 2.100 124.994 122.820 0.125 0.000 2.450 180 A HA 0.116 4.435 4.320 -0.003 0.000 0.255 180 A C 0.054 177.755 177.584 0.194 0.000 1.096 180 A CA -0.048 52.065 52.037 0.126 0.000 0.778 180 A CB 0.230 19.302 19.000 0.120 0.000 1.031 180 A HN -0.005 nan 8.150 nan 0.000 0.494 181 K N 0.814 121.277 120.400 0.106 0.000 2.154 181 K HA 0.560 4.879 4.320 -0.003 0.000 0.264 181 K C -0.706 175.993 176.600 0.166 0.000 1.008 181 K CA 0.162 56.485 56.287 0.060 0.000 0.937 181 K CB 0.773 33.247 32.500 -0.042 0.000 1.002 181 K HN 0.689 nan 8.250 nan 0.000 0.469 182 F N -1.629 118.322 119.950 0.002 0.000 2.686 182 F HA 0.685 5.211 4.527 -0.002 0.000 0.311 182 F C -1.597 174.198 175.800 -0.008 0.000 1.128 182 F CA -1.382 56.607 58.000 -0.018 0.000 0.946 182 F CB 1.108 40.121 39.000 0.022 0.000 1.336 182 F HN 0.419 nan 8.300 nan 0.000 0.457 183 A N 3.457 126.358 122.820 0.135 0.000 2.342 183 A HA 0.869 5.188 4.320 -0.003 0.000 0.323 183 A C -0.776 176.931 177.584 0.205 0.000 1.125 183 A CA -0.741 51.322 52.037 0.042 0.000 0.785 183 A CB 1.190 20.196 19.000 0.010 0.000 1.221 183 A HN 1.070 nan 8.150 nan 0.000 0.463 184 M N 1.924 121.631 119.600 0.177 0.000 2.393 184 M HA 0.626 5.104 4.480 -0.003 0.000 0.299 184 M C -1.722 174.721 176.300 0.238 0.000 1.103 184 M CA -0.683 54.797 55.300 0.299 0.000 0.910 184 M CB 2.124 34.989 32.600 0.440 0.000 1.659 184 M HN 0.453 nan 8.290 nan 0.000 0.445 185 N N 1.797 120.684 118.700 0.313 0.000 2.269 185 N HA 0.342 5.080 4.740 -0.003 0.000 0.304 185 N C -1.810 173.947 175.510 0.411 0.000 1.072 185 N CA -0.451 52.787 53.050 0.314 0.000 0.802 185 N CB 1.875 40.521 38.487 0.264 0.000 1.348 185 N HN 0.721 nan 8.380 nan 0.000 0.484 186 Y N 1.835 122.277 120.300 0.236 0.000 2.620 186 Y HA -0.062 4.487 4.550 -0.002 0.000 0.330 186 Y C 1.464 177.378 175.900 0.023 0.000 1.186 186 Y CA 0.267 58.457 58.100 0.150 0.000 1.467 186 Y CB 0.529 39.067 38.460 0.130 0.000 1.262 186 Y HN 0.579 nan 8.280 nan 0.000 0.550 187 E N 2.516 122.524 120.200 -0.320 0.000 2.097 187 E HA -0.286 4.063 4.350 -0.003 0.000 0.196 187 E C 1.796 177.869 176.600 -0.879 0.000 1.000 187 E CA 2.154 58.135 56.400 -0.699 0.000 0.804 187 E CB -0.003 29.141 29.700 -0.927 0.000 0.740 187 E HN 0.771 nan 8.360 nan 0.000 0.454 188 Q N 0.378 119.520 119.800 -1.098 0.000 2.135 188 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 188 Q C 1.566 177.414 176.000 -0.253 0.000 0.981 188 Q CA 1.595 57.010 55.803 -0.646 0.000 0.856 188 Q CB -0.009 28.402 28.738 -0.546 0.000 0.902 188 Q HN 0.303 nan 8.270 nan 0.000 0.425 189 D N -0.261 120.065 120.400 -0.124 0.000 2.123 189 D HA -0.071 4.567 4.640 -0.003 0.000 0.200 189 D C 1.845 178.156 176.300 0.019 0.000 0.976 189 D CA 0.721 54.712 54.000 -0.014 0.000 0.831 189 D CB -0.099 40.713 40.800 0.020 0.000 0.974 189 D HN 0.252 nan 8.370 nan 0.000 0.469 190 I N 1.378 121.991 120.570 0.072 0.000 2.194 190 I HA -0.225 3.943 4.170 -0.003 0.000 0.246 190 I C 2.524 178.719 176.117 0.129 0.000 1.093 190 I CA 1.492 62.921 61.300 0.214 0.000 1.355 190 I CB -0.421 37.656 38.000 0.130 0.000 1.046 190 I HN 0.030 nan 8.210 nan 0.000 0.413 191 G N 0.719 109.493 108.800 -0.044 0.000 2.421 191 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.216 191 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.216 191 G C 1.622 176.513 174.900 -0.015 0.000 1.171 191 G CA 0.610 45.681 45.100 -0.049 0.000 0.775 191 G HN 0.249 nan 8.290 nan 0.000 0.543 192 L N -0.647 120.555 121.223 -0.036 0.000 1.994 192 L HA 0.060 4.398 4.340 -0.003 0.000 0.208 192 L C 2.640 179.443 176.870 -0.111 0.000 1.071 192 L CA 1.586 56.369 54.840 -0.094 0.000 0.745 192 L CB -0.663 41.305 42.059 -0.150 0.000 0.892 192 L HN 0.311 nan 8.230 nan 0.000 0.431 193 Y N -0.418 119.777 120.300 -0.175 0.000 2.274 193 Y HA -0.254 4.294 4.550 -0.003 0.000 0.290 193 Y C 2.532 178.495 175.900 0.104 0.000 1.145 193 Y CA 1.962 59.985 58.100 -0.128 0.000 1.203 193 Y CB -0.702 37.517 38.460 -0.402 0.000 0.984 193 Y HN 0.211 nan 8.280 nan 0.000 0.533 194 T N 0.235 114.990 114.554 0.335 0.000 2.746 194 T HA -0.160 4.189 4.350 -0.003 0.000 0.267 194 T C 1.812 176.625 174.700 0.189 0.000 1.039 194 T CA 1.341 63.666 62.100 0.376 0.000 1.142 194 T CB -0.231 68.823 68.868 0.310 0.000 0.866 194 T HN 0.122 nan 8.240 nan 0.000 0.444 195 I N 1.316 121.923 120.570 0.062 0.000 2.252 195 I HA -0.076 4.092 4.170 -0.003 0.000 0.245 195 I C 2.339 178.437 176.117 -0.033 0.000 1.102 195 I CA 1.238 62.521 61.300 -0.027 0.000 1.385 195 I CB -0.991 36.966 38.000 -0.072 0.000 1.064 195 I HN 0.179 nan 8.210 nan 0.000 0.414 196 K N 0.908 121.270 120.400 -0.064 0.000 2.009 196 K HA -0.142 4.176 4.320 -0.003 0.000 0.210 196 K C 2.136 178.791 176.600 0.090 0.000 1.049 196 K CA 1.844 58.056 56.287 -0.126 0.000 0.929 196 K CB -1.030 31.172 32.500 -0.496 0.000 0.714 196 K HN 0.431 nan 8.250 nan 0.000 0.440 197 V N -0.912 119.137 119.914 0.224 0.000 2.626 197 V HA -0.021 4.098 4.120 -0.003 0.000 0.252 197 V C 2.291 178.479 176.094 0.157 0.000 1.067 197 V CA 1.690 64.147 62.300 0.263 0.000 1.081 197 V CB -1.095 30.930 31.823 0.336 0.000 0.686 197 V HN 0.165 nan 8.190 nan 0.000 0.468 198 A N 1.384 124.277 122.820 0.121 0.000 2.131 198 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 198 A C 2.240 179.846 177.584 0.037 0.000 1.158 198 A CA 2.299 54.379 52.037 0.072 0.000 0.665 198 A CB -0.868 18.162 19.000 0.051 0.000 0.795 198 A HN 0.912 nan 8.150 nan 0.000 0.460 199 T N -4.376 110.204 114.554 0.043 0.000 3.043 199 T HA 0.165 4.513 4.350 -0.003 0.000 0.272 199 T C 0.012 174.752 174.700 0.067 0.000 0.990 199 T CA 0.050 62.176 62.100 0.045 0.000 0.897 199 T CB 0.001 68.902 68.868 0.055 0.000 1.111 199 T HN 0.187 nan 8.240 nan 0.000 0.529 200 D N 2.779 123.236 120.400 0.095 0.000 2.325 200 D HA 0.264 4.902 4.640 -0.003 0.000 0.251 200 D C -1.679 174.655 176.300 0.058 0.000 1.196 200 D CA -2.124 51.944 54.000 0.113 0.000 0.866 200 D CB 2.049 42.971 40.800 0.203 0.000 1.101 200 D HN -0.012 nan 8.370 nan 0.000 0.476 201 P HA -0.090 nan 4.420 nan 0.000 0.218 201 P C 0.974 178.269 177.300 -0.010 0.000 1.146 201 P CA 0.966 64.069 63.100 0.004 0.000 0.813 201 P CB 0.252 31.955 31.700 0.005 0.000 0.778 202 R N -0.843 119.660 120.500 0.004 0.000 2.285 202 R HA 0.073 4.411 4.340 -0.003 0.000 0.213 202 R C 1.682 177.972 176.300 -0.017 0.000 1.068 202 R CA 1.092 57.184 56.100 -0.012 0.000 1.004 202 R CB -0.397 29.893 30.300 -0.017 0.000 0.873 202 R HN 0.160 nan 8.270 nan 0.000 0.467 203 A N 0.542 123.359 122.820 -0.005 0.000 2.390 203 A HA 0.124 4.442 4.320 -0.003 0.000 0.232 203 A C 0.334 177.864 177.584 -0.090 0.000 1.233 203 A CA -0.480 51.549 52.037 -0.013 0.000 0.907 203 A CB 0.298 19.330 19.000 0.055 0.000 0.967 203 A HN 0.137 nan 8.150 nan 0.000 0.512 204 L N 1.267 122.424 121.223 -0.110 0.000 2.534 204 L HA 0.142 4.481 4.340 -0.003 0.000 0.271 204 L C -0.186 176.477 176.870 -0.345 0.000 1.178 204 L CA 0.628 55.350 54.840 -0.198 0.000 0.907 204 L CB -0.878 41.097 42.059 -0.140 0.000 1.164 204 L HN 0.460 nan 8.230 nan 0.000 0.482 205 N N 3.642 121.941 118.700 -0.669 0.000 2.727 205 N HA -0.225 4.514 4.740 -0.003 0.000 0.249 205 N C -0.442 174.673 175.510 -0.658 0.000 1.048 205 N CA 0.911 53.213 53.050 -1.247 0.000 0.714 205 N CB -0.803 37.202 38.487 -0.804 0.000 0.959 205 N HN 0.707 nan 8.380 nan 0.000 0.544 206 R N -1.086 119.182 120.500 -0.386 0.000 2.836 206 R HA 0.627 4.965 4.340 -0.003 0.000 0.269 206 R C -0.490 175.813 176.300 0.005 0.000 1.010 206 R CA -0.892 55.150 56.100 -0.097 0.000 0.930 206 R CB 1.654 31.912 30.300 -0.069 0.000 1.218 206 R HN -0.094 nan 8.270 nan 0.000 0.473 207 V N 2.127 122.092 119.914 0.085 0.000 2.465 207 V HA 0.289 4.407 4.120 -0.003 0.000 0.279 207 V C -0.281 175.867 176.094 0.090 0.000 1.045 207 V CA -0.465 61.914 62.300 0.132 0.000 0.938 207 V CB 1.581 33.489 31.823 0.142 0.000 0.986 207 V HN 0.378 nan 8.190 nan 0.000 0.467 208 V N 6.829 126.798 119.914 0.092 0.000 2.448 208 V HA 0.525 4.644 4.120 -0.003 0.000 0.295 208 V C -0.214 175.933 176.094 0.089 0.000 1.025 208 V CA -0.422 61.947 62.300 0.115 0.000 0.859 208 V CB 1.767 33.704 31.823 0.190 0.000 0.988 208 V HN 0.662 nan 8.190 nan 0.000 0.431 209 I N 4.605 125.265 120.570 0.151 0.000 2.433 209 I HA 0.413 4.582 4.170 -0.003 0.000 0.292 209 I C -1.128 175.178 176.117 0.315 0.000 1.001 209 I CA -0.795 60.619 61.300 0.190 0.000 1.119 209 I CB 1.758 39.977 38.000 0.365 0.000 1.289 209 I HN 0.446 nan 8.210 nan 0.000 0.438 210 Y N 5.785 126.144 120.300 0.098 0.000 2.595 210 Y HA 0.377 4.925 4.550 -0.002 0.000 0.347 210 Y C 0.482 176.282 175.900 -0.167 0.000 1.025 210 Y CA -0.917 57.129 58.100 -0.089 0.000 1.295 210 Y CB 0.182 38.601 38.460 -0.068 0.000 1.147 210 Y HN 0.462 nan 8.280 nan 0.000 0.515 211 R N 5.122 125.612 120.500 -0.017 0.000 2.655 211 R HA 0.257 4.595 4.340 -0.003 0.000 0.261 211 R C -3.127 173.124 176.300 -0.080 0.000 1.624 211 R CA -1.521 54.575 56.100 -0.006 0.000 1.655 211 R CB 0.820 31.248 30.300 0.213 0.000 1.356 211 R HN 0.267 nan 8.270 nan 0.000 0.684 212 P HA 0.004 nan 4.420 nan 0.000 0.271 212 P C 0.645 177.907 177.300 -0.063 0.000 1.216 212 P CA 0.202 63.211 63.100 -0.153 0.000 0.771 212 P CB 1.580 33.144 31.700 -0.226 0.000 0.864 213 S N 1.371 117.065 115.700 -0.009 0.000 2.442 213 S HA -0.149 4.319 4.470 -0.003 0.000 0.236 213 S C 1.492 176.083 174.600 -0.015 0.000 1.007 213 S CA 1.670 59.868 58.200 -0.004 0.000 0.965 213 S CB -1.621 61.588 63.200 0.016 0.000 0.773 213 S HN 0.640 nan 8.310 nan 0.000 0.504 214 T N -1.603 112.948 114.554 -0.005 0.000 3.148 214 T HA 0.222 4.571 4.350 -0.003 0.000 0.253 214 T C 0.604 175.295 174.700 -0.015 0.000 1.134 214 T CA 0.293 62.394 62.100 0.001 0.000 1.051 214 T CB -0.440 68.447 68.868 0.031 0.000 0.959 214 T HN 0.383 nan 8.240 nan 0.000 0.525 215 N N 0.596 119.271 118.700 -0.041 0.000 2.338 215 N HA 0.422 5.160 4.740 -0.003 0.000 0.251 215 N C -0.899 174.548 175.510 -0.105 0.000 1.199 215 N CA -0.266 52.752 53.050 -0.053 0.000 0.879 215 N CB 0.438 38.900 38.487 -0.042 0.000 1.159 215 N HN 0.487 nan 8.380 nan 0.000 0.514 216 I N 0.800 121.293 120.570 -0.127 0.000 2.377 216 I HA 0.491 4.660 4.170 -0.003 0.000 0.293 216 I C -0.316 175.652 176.117 -0.248 0.000 0.987 216 I CA -0.616 60.570 61.300 -0.190 0.000 1.185 216 I CB 1.471 39.391 38.000 -0.133 0.000 1.341 216 I HN -0.041 nan 8.210 nan 0.000 0.455 217 I N 3.896 124.204 120.570 -0.437 0.000 3.176 217 I HA 0.407 4.576 4.170 -0.003 0.000 0.311 217 I C -0.839 174.960 176.117 -0.530 0.000 1.373 217 I CA -0.249 60.806 61.300 -0.409 0.000 0.938 217 I CB 2.708 40.489 38.000 -0.365 0.000 1.322 217 I HN 0.678 nan 8.210 nan 0.000 0.499 218 T N -0.618 113.798 114.554 -0.230 0.000 2.940 218 T HA 0.422 4.770 4.350 -0.003 0.000 0.288 218 T C 0.403 175.192 174.700 0.148 0.000 1.045 218 T CA -0.483 61.624 62.100 0.013 0.000 1.018 218 T CB 1.876 70.775 68.868 0.052 0.000 1.151 218 T HN 0.701 nan 8.240 nan 0.000 0.529 219 Q N -0.163 119.813 119.800 0.293 0.000 2.061 219 Q HA -0.029 4.309 4.340 -0.003 0.000 0.204 219 Q C 2.176 178.208 176.000 0.053 0.000 0.984 219 Q CA 1.609 57.506 55.803 0.157 0.000 0.846 219 Q CB -0.532 28.225 28.738 0.030 0.000 0.902 219 Q HN 0.642 nan 8.270 nan 0.000 0.421 220 L N 0.445 121.699 121.223 0.053 0.000 2.046 220 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 220 L C 2.140 179.035 176.870 0.043 0.000 1.077 220 L CA 1.248 56.113 54.840 0.041 0.000 0.747 220 L CB -0.427 41.668 42.059 0.060 0.000 0.896 220 L HN 0.249 nan 8.230 nan 0.000 0.432 221 E N 0.037 120.257 120.200 0.033 0.000 2.106 221 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 221 E C 2.109 178.728 176.600 0.031 0.000 0.984 221 E CA 0.880 57.293 56.400 0.022 0.000 0.806 221 E CB -0.118 29.576 29.700 -0.010 0.000 0.750 221 E HN 0.250 nan 8.360 nan 0.000 0.458 222 L N 1.145 122.384 121.223 0.026 0.000 2.046 222 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 222 L C 2.013 178.927 176.870 0.074 0.000 1.077 222 L CA 1.499 56.360 54.840 0.035 0.000 0.747 222 L CB -0.212 41.869 42.059 0.037 0.000 0.896 222 L HN 0.095 nan 8.230 nan 0.000 0.432 223 I N -1.134 119.471 120.570 0.058 0.000 2.179 223 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 223 I C 2.411 178.644 176.117 0.193 0.000 1.088 223 I CA 1.436 62.800 61.300 0.106 0.000 1.357 223 I CB -0.484 37.539 38.000 0.039 0.000 1.051 223 I HN 0.211 nan 8.210 nan 0.000 0.409 224 S N 0.461 116.238 115.700 0.128 0.000 2.359 224 S HA -0.199 4.269 4.470 -0.003 0.000 0.224 224 S C 2.055 176.725 174.600 0.117 0.000 1.035 224 S CA 1.398 59.665 58.200 0.111 0.000 1.018 224 S CB -0.326 62.916 63.200 0.070 0.000 0.876 224 S HN 0.381 nan 8.310 nan 0.000 0.448 225 R N -0.249 120.325 120.500 0.124 0.000 2.115 225 R HA -0.042 4.297 4.340 -0.003 0.000 0.230 225 R C 2.211 178.630 176.300 0.199 0.000 1.111 225 R CA 1.145 57.320 56.100 0.125 0.000 0.976 225 R CB -0.246 30.116 30.300 0.104 0.000 0.870 225 R HN 0.607 nan 8.270 nan 0.000 0.445 226 W N 2.238 123.555 121.300 0.029 0.000 2.381 226 W HA -0.159 4.499 4.660 -0.002 0.000 0.301 226 W C 1.071 177.652 176.519 0.103 0.000 1.205 226 W CA 1.176 58.549 57.345 0.047 0.000 1.285 226 W CB 0.104 29.575 29.460 0.019 0.000 1.133 226 W HN 0.130 nan 8.180 nan 0.000 0.521 227 E N 0.554 120.848 120.200 0.156 0.000 2.118 227 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 227 E C 2.046 178.580 176.600 -0.110 0.000 0.992 227 E CA 1.584 57.987 56.400 0.005 0.000 0.804 227 E CB -0.242 29.515 29.700 0.095 0.000 0.741 227 E HN 0.323 nan 8.360 nan 0.000 0.458 228 K N 0.611 120.983 120.400 -0.046 0.000 2.097 228 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 228 K C 2.101 178.639 176.600 -0.103 0.000 1.050 228 K CA 0.688 56.940 56.287 -0.058 0.000 0.938 228 K CB 0.071 32.565 32.500 -0.011 0.000 0.718 228 K HN -0.080 nan 8.250 nan 0.000 0.442 229 K N 1.067 121.391 120.400 -0.127 0.000 2.057 229 K HA -0.112 4.207 4.320 -0.003 0.000 0.207 229 K C 2.093 178.520 176.600 -0.288 0.000 1.049 229 K CA 1.313 57.500 56.287 -0.167 0.000 0.931 229 K CB -0.101 32.325 32.500 -0.124 0.000 0.714 229 K HN 0.392 nan 8.250 nan 0.000 0.440 230 I N -3.658 116.630 120.570 -0.471 0.000 3.956 230 I HA 0.298 4.466 4.170 -0.003 0.000 0.333 230 I C 0.683 176.626 176.117 -0.289 0.000 1.302 230 I CA 0.332 61.363 61.300 -0.448 0.000 1.122 230 I CB 0.173 37.736 38.000 -0.728 0.000 1.013 230 I HN 0.104 nan 8.210 nan 0.000 0.405 231 G N 2.525 111.181 108.800 -0.241 0.000 2.246 231 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.273 231 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.273 231 G C -0.056 174.720 174.900 -0.208 0.000 1.055 231 G CA 0.702 45.694 45.100 -0.179 0.000 0.851 231 G HN 0.712 nan 8.290 nan 0.000 0.500 232 K N -0.653 119.577 120.400 -0.284 0.000 2.469 232 K HA 0.639 4.958 4.320 -0.003 0.000 0.254 232 K C -0.640 175.672 176.600 -0.481 0.000 0.939 232 K CA -1.164 54.892 56.287 -0.385 0.000 0.812 232 K CB 1.166 33.376 32.500 -0.483 0.000 1.301 232 K HN -0.046 nan 8.250 nan 0.000 0.433 233 K N 2.755 122.871 120.400 -0.473 0.000 2.221 233 K HA 0.422 4.740 4.320 -0.003 0.000 0.258 233 K C -0.879 175.414 176.600 -0.512 0.000 0.944 233 K CA -0.454 55.616 56.287 -0.362 0.000 0.823 233 K CB 0.843 33.242 32.500 -0.167 0.000 1.113 233 K HN 0.380 nan 8.250 nan 0.000 0.431 234 F N 0.617 120.563 119.950 -0.006 0.000 2.507 234 F HA 0.404 4.930 4.527 -0.002 0.000 0.327 234 F C 0.816 176.610 175.800 -0.011 0.000 1.068 234 F CA -0.894 57.103 58.000 -0.006 0.000 0.965 234 F CB 1.483 40.485 39.000 0.004 0.000 1.192 234 F HN 0.213 nan 8.300 nan 0.000 0.476 235 K N 2.512 123.021 120.400 0.180 0.000 2.227 235 K HA 0.304 4.622 4.320 -0.003 0.000 0.280 235 K C -0.917 175.731 176.600 0.079 0.000 1.041 235 K CA -0.544 55.800 56.287 0.095 0.000 0.905 235 K CB 0.597 33.132 32.500 0.059 0.000 1.068 235 K HN 0.595 nan 8.250 nan 0.000 0.470 236 K N 5.104 125.540 120.400 0.060 0.000 2.276 236 K HA 0.291 4.609 4.320 -0.003 0.000 0.285 236 K C -0.398 176.206 176.600 0.007 0.000 1.062 236 K CA -0.244 56.037 56.287 -0.010 0.000 0.918 236 K CB 0.935 33.433 32.500 -0.004 0.000 1.055 236 K HN 0.505 nan 8.250 nan 0.000 0.477 237 I N 4.139 124.654 120.570 -0.091 0.000 2.355 237 I HA 0.172 4.340 4.170 -0.003 0.000 0.288 237 I C 0.219 176.253 176.117 -0.137 0.000 0.999 237 I CA -0.702 60.571 61.300 -0.045 0.000 1.163 237 I CB 0.783 38.745 38.000 -0.062 0.000 1.316 237 I HN 0.479 nan 8.210 nan 0.000 0.454 238 H N 5.314 124.331 119.070 -0.087 0.000 2.525 238 H HA 0.355 4.910 4.556 -0.003 0.000 0.339 238 H C -0.603 174.680 175.328 -0.074 0.000 1.109 238 H CA -0.589 55.403 56.048 -0.093 0.000 1.352 238 H CB 2.502 32.236 29.762 -0.047 0.000 1.461 238 H HN 0.224 nan 8.280 nan 0.000 0.533 239 V N 5.629 125.556 119.914 0.021 0.000 2.294 239 V HA 0.146 4.264 4.120 -0.003 0.000 0.272 239 V C -2.063 174.100 176.094 0.116 0.000 1.027 239 V CA -1.828 60.507 62.300 0.058 0.000 0.823 239 V CB 0.795 32.663 31.823 0.075 0.000 1.030 239 V HN 0.622 nan 8.190 nan 0.000 0.457 240 P HA -0.043 nan 4.420 nan 0.000 0.264 240 P C 1.031 178.397 177.300 0.111 0.000 1.179 240 P CA 0.382 63.537 63.100 0.092 0.000 0.763 240 P CB 0.840 32.578 31.700 0.063 0.000 0.806 241 E N 2.705 122.971 120.200 0.109 0.000 2.038 241 E HA -0.285 4.064 4.350 -0.003 0.000 0.195 241 E C 1.271 177.954 176.600 0.138 0.000 1.000 241 E CA 1.223 57.705 56.400 0.137 0.000 0.803 241 E CB -0.099 29.669 29.700 0.112 0.000 0.750 241 E HN 0.384 nan 8.360 nan 0.000 0.448 242 E N 0.351 120.607 120.200 0.094 0.000 2.209 242 E HA -0.227 4.121 4.350 -0.003 0.000 0.196 242 E C 1.921 178.558 176.600 0.062 0.000 0.993 242 E CA 1.190 57.631 56.400 0.069 0.000 0.819 242 E CB -0.099 29.630 29.700 0.047 0.000 0.745 242 E HN 0.303 nan 8.360 nan 0.000 0.477 243 E N 0.823 121.065 120.200 0.071 0.000 2.047 243 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 243 E C 1.996 178.639 176.600 0.073 0.000 0.987 243 E CA 0.645 57.084 56.400 0.065 0.000 0.799 243 E CB -0.178 29.564 29.700 0.070 0.000 0.752 243 E HN 0.093 nan 8.360 nan 0.000 0.449 244 I N 0.393 121.027 120.570 0.108 0.000 2.179 244 I HA -0.220 3.949 4.170 -0.003 0.000 0.242 244 I C 2.363 178.515 176.117 0.057 0.000 1.088 244 I CA 0.820 62.188 61.300 0.113 0.000 1.357 244 I CB -1.168 36.945 38.000 0.188 0.000 1.051 244 I HN 0.069 nan 8.210 nan 0.000 0.409 245 V N 1.452 121.397 119.914 0.051 0.000 2.287 245 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 245 V C 2.861 178.937 176.094 -0.030 0.000 1.053 245 V CA 1.908 64.186 62.300 -0.037 0.000 1.027 245 V CB -1.215 30.586 31.823 -0.036 0.000 0.646 245 V HN 0.470 nan 8.190 nan 0.000 0.447 246 A N -0.171 122.648 122.820 -0.002 0.000 1.908 246 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 246 A C 2.212 179.791 177.584 -0.008 0.000 1.181 246 A CA 2.022 54.057 52.037 -0.004 0.000 0.627 246 A CB -0.606 18.399 19.000 0.009 0.000 0.818 246 A HN 0.530 nan 8.150 nan 0.000 0.445 247 L N -0.067 121.156 121.223 0.000 0.000 2.083 247 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 247 L C 2.961 179.817 176.870 -0.024 0.000 1.083 247 L CA 1.792 56.630 54.840 -0.003 0.000 0.752 247 L CB -1.092 40.974 42.059 0.012 0.000 0.899 247 L HN 0.669 nan 8.230 nan 0.000 0.433 248 T N -2.848 111.682 114.554 -0.040 0.000 2.929 248 T HA -0.179 4.169 4.350 -0.003 0.000 0.271 248 T C 1.707 176.373 174.700 -0.056 0.000 1.085 248 T CA 1.079 63.141 62.100 -0.063 0.000 1.125 248 T CB -0.145 68.668 68.868 -0.091 0.000 0.874 248 T HN 0.349 nan 8.240 nan 0.000 0.494 249 K N 0.852 121.225 120.400 -0.044 0.000 2.284 249 K HA 0.080 4.399 4.320 -0.003 0.000 0.198 249 K C 2.496 179.079 176.600 -0.028 0.000 1.048 249 K CA 1.076 57.340 56.287 -0.038 0.000 0.987 249 K CB 0.166 32.645 32.500 -0.034 0.000 0.800 249 K HN 0.711 nan 8.250 nan 0.000 0.486 250 E N 0.836 121.023 120.200 -0.021 0.000 2.201 250 E HA 0.064 4.413 4.350 -0.003 0.000 0.193 250 E C 0.477 177.069 176.600 -0.014 0.000 0.957 250 E CA -0.070 56.321 56.400 -0.014 0.000 0.858 250 E CB -0.043 29.653 29.700 -0.008 0.000 0.816 250 E HN 0.054 nan 8.360 nan 0.000 0.475 251 L N 2.702 123.915 121.223 -0.016 0.000 2.461 251 L HA 0.222 4.560 4.340 -0.003 0.000 0.272 251 L C -2.019 174.839 176.870 -0.020 0.000 1.197 251 L CA -1.878 52.953 54.840 -0.015 0.000 0.836 251 L CB -0.018 42.031 42.059 -0.017 0.000 1.105 251 L HN -0.043 nan 8.230 nan 0.000 0.477 252 P HA 0.131 nan 4.420 nan 0.000 0.279 252 P C -0.995 176.292 177.300 -0.021 0.000 1.282 252 P CA -0.614 62.478 63.100 -0.013 0.000 0.788 252 P CB 0.540 32.239 31.700 -0.002 0.000 1.139 253 E N 1.068 121.258 120.200 -0.017 0.000 2.242 253 E HA 0.176 4.525 4.350 -0.003 0.000 0.275 253 E C -1.591 175.013 176.600 0.007 0.000 1.002 253 E CA -1.996 54.391 56.400 -0.022 0.000 0.841 253 E CB 0.768 30.455 29.700 -0.021 0.000 1.109 253 E HN 0.310 nan 8.360 nan 0.000 0.394 254 P HA 0.086 nan 4.420 nan 0.000 0.255 254 P C 0.145 177.409 177.300 -0.060 0.000 1.248 254 P CA 0.185 63.283 63.100 -0.004 0.000 0.807 254 P CB 0.518 32.287 31.700 0.114 0.000 1.150 255 E N 2.057 122.243 120.200 -0.023 0.000 2.147 255 E HA -0.208 4.140 4.350 -0.003 0.000 0.199 255 E C 1.738 178.286 176.600 -0.086 0.000 1.005 255 E CA 1.770 58.152 56.400 -0.029 0.000 0.810 255 E CB -0.670 29.029 29.700 -0.003 0.000 0.736 255 E HN 0.451 nan 8.360 nan 0.000 0.460 256 N N 0.388 119.028 118.700 -0.101 0.000 2.494 256 N HA -0.083 4.655 4.740 -0.003 0.000 0.182 256 N C 1.519 176.906 175.510 -0.204 0.000 1.076 256 N CA 0.664 53.641 53.050 -0.121 0.000 0.908 256 N CB -0.358 38.075 38.487 -0.090 0.000 0.967 256 N HN 0.253 nan 8.380 nan 0.000 0.449 257 I N 0.833 121.219 120.570 -0.307 0.000 2.142 257 I HA -0.116 4.052 4.170 -0.003 0.000 0.240 257 I C -0.598 175.170 176.117 -0.582 0.000 1.078 257 I CA 1.085 62.098 61.300 -0.478 0.000 1.343 257 I CB -1.375 36.198 38.000 -0.712 0.000 1.046 257 I HN 0.091 nan 8.210 nan 0.000 0.405 258 P HA -0.160 nan 4.420 nan 0.000 0.215 258 P C 1.855 178.981 177.300 -0.290 0.000 1.153 258 P CA 1.341 64.177 63.100 -0.440 0.000 0.853 258 P CB -0.012 31.554 31.700 -0.224 0.000 0.788 259 I N -0.200 120.246 120.570 -0.206 0.000 2.163 259 I HA -0.222 3.947 4.170 -0.003 0.000 0.243 259 I C 2.223 178.254 176.117 -0.143 0.000 1.085 259 I CA 1.863 63.084 61.300 -0.131 0.000 1.347 259 I CB -1.874 36.083 38.000 -0.072 0.000 1.044 259 I HN -0.073 nan 8.210 nan 0.000 0.408 260 A N 0.776 123.485 122.820 -0.186 0.000 1.933 260 A HA -0.151 4.168 4.320 -0.003 0.000 0.218 260 A C 2.374 179.821 177.584 -0.228 0.000 1.175 260 A CA 1.316 53.258 52.037 -0.159 0.000 0.628 260 A CB -0.682 18.237 19.000 -0.136 0.000 0.814 260 A HN 0.402 nan 8.150 nan 0.000 0.444 261 I N -0.621 119.670 120.570 -0.466 0.000 2.353 261 I HA -0.202 3.966 4.170 -0.003 0.000 0.248 261 I C 2.298 178.139 176.117 -0.461 0.000 1.119 261 I CA 0.810 61.683 61.300 -0.712 0.000 1.417 261 I CB -0.257 37.229 38.000 -0.856 0.000 1.078 261 I HN 0.281 nan 8.210 nan 0.000 0.421 262 L N 0.087 121.117 121.223 -0.320 0.000 2.083 262 L HA -0.273 4.065 4.340 -0.003 0.000 0.209 262 L C 2.781 179.548 176.870 -0.172 0.000 1.083 262 L CA 1.295 55.986 54.840 -0.247 0.000 0.752 262 L CB -0.813 41.068 42.059 -0.298 0.000 0.899 262 L HN 0.433 nan 8.230 nan 0.000 0.433 263 H N -0.672 118.289 119.070 -0.182 0.000 2.326 263 H HA -0.224 4.331 4.556 -0.002 0.000 0.301 263 H C 2.407 177.663 175.328 -0.121 0.000 1.081 263 H CA 2.087 58.080 56.048 -0.093 0.000 1.334 263 H CB -0.217 29.509 29.762 -0.061 0.000 1.385 263 H HN 0.473 nan 8.280 nan 0.000 0.504 264 C N 0.824 120.140 119.300 0.026 0.000 2.429 264 C HA -0.055 4.403 4.460 -0.003 0.000 0.277 264 C C 3.023 177.883 174.990 -0.217 0.000 1.262 264 C CA 0.791 59.808 59.018 -0.002 0.000 1.733 264 C CB -1.334 26.454 27.740 0.080 0.000 2.010 264 C HN 0.533 nan 8.230 nan 0.000 0.483 265 L N -0.695 120.237 121.223 -0.486 0.000 2.049 265 L HA 0.077 4.415 4.340 -0.003 0.000 0.203 265 L C 2.030 178.393 176.870 -0.845 0.000 1.074 265 L CA 1.501 55.830 54.840 -0.852 0.000 0.749 265 L CB -0.667 40.443 42.059 -1.583 0.000 0.907 265 L HN 0.236 nan 8.230 nan 0.000 0.439 266 F N -1.414 118.384 119.950 -0.252 0.000 2.695 266 F HA 0.236 4.761 4.527 -0.003 0.000 0.303 266 F C 1.749 177.493 175.800 -0.095 0.000 1.091 266 F CA 0.092 57.987 58.000 -0.175 0.000 1.300 266 F CB -0.076 38.820 39.000 -0.174 0.000 1.071 266 F HN -0.081 nan 8.300 nan 0.000 0.578 267 I N -1.023 119.493 120.570 -0.090 0.000 3.673 267 I HA 0.005 4.174 4.170 -0.003 0.000 0.281 267 I C 1.704 177.707 176.117 -0.191 0.000 1.182 267 I CA 0.456 61.655 61.300 -0.168 0.000 1.391 267 I CB 0.250 38.005 38.000 -0.410 0.000 1.383 267 I HN -0.157 nan 8.210 nan 0.000 0.456 268 D N 1.083 121.334 120.400 -0.248 0.000 2.289 268 D HA 0.017 4.656 4.640 -0.003 0.000 0.207 268 D C 1.309 177.577 176.300 -0.053 0.000 0.966 268 D CA 1.040 54.974 54.000 -0.111 0.000 0.868 268 D CB 0.194 40.973 40.800 -0.036 0.000 0.943 268 D HN 0.314 nan 8.370 nan 0.000 0.514 269 G N 0.122 108.881 108.800 -0.069 0.000 2.314 269 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.292 269 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.292 269 G C 1.102 175.987 174.900 -0.024 0.000 1.059 269 G CA 0.651 45.735 45.100 -0.027 0.000 0.982 269 G HN 0.536 nan 8.290 nan 0.000 0.505 270 A N -0.283 122.517 122.820 -0.033 0.000 2.076 270 A HA 0.094 4.412 4.320 -0.003 0.000 0.220 270 A C 2.577 180.215 177.584 0.089 0.000 1.160 270 A CA 2.598 54.657 52.037 0.037 0.000 0.653 270 A CB -0.526 18.498 19.000 0.040 0.000 0.801 270 A HN 1.702 nan 8.150 nan 0.000 0.455 271 T N -4.719 109.848 114.554 0.023 0.000 3.088 271 T HA 0.160 4.508 4.350 -0.003 0.000 0.259 271 T C 1.053 175.681 174.700 -0.120 0.000 1.122 271 T CA 0.906 63.032 62.100 0.045 0.000 1.095 271 T CB -0.003 68.888 68.868 0.038 0.000 0.930 271 T HN 0.207 nan 8.240 nan 0.000 0.508 272 M N 1.431 120.933 119.600 -0.163 0.000 2.410 272 M HA 0.317 4.796 4.480 -0.003 0.000 0.376 272 M C 1.380 177.506 176.300 -0.289 0.000 1.051 272 M CA 0.110 55.230 55.300 -0.299 0.000 0.949 272 M CB 0.463 32.967 32.600 -0.160 0.000 1.577 272 M HN 0.451 nan 8.290 nan 0.000 0.560 273 S N -0.142 115.445 115.700 -0.187 0.000 2.593 273 S HA 0.117 4.585 4.470 -0.003 0.000 0.217 273 S C 0.184 174.765 174.600 -0.032 0.000 0.966 273 S CA -0.290 57.867 58.200 -0.071 0.000 0.914 273 S CB -0.565 62.651 63.200 0.027 0.000 0.776 273 S HN 0.446 nan 8.310 nan 0.000 0.523 274 Y N -1.082 119.150 120.300 -0.113 0.000 2.605 274 Y HA 0.811 5.360 4.550 -0.003 0.000 0.343 274 Y C -1.043 174.723 175.900 -0.223 0.000 1.036 274 Y CA -1.714 56.309 58.100 -0.128 0.000 1.065 274 Y CB 0.619 39.021 38.460 -0.098 0.000 1.288 274 Y HN -0.149 nan 8.280 nan 0.000 0.481 275 D N 1.159 121.560 120.400 0.002 0.000 2.217 275 D HA 0.275 4.914 4.640 -0.003 0.000 0.248 275 D C -0.776 175.547 176.300 0.038 0.000 1.008 275 D CA -0.240 53.681 54.000 -0.131 0.000 0.914 275 D CB 1.435 42.212 40.800 -0.038 0.000 1.182 275 D HN 0.349 nan 8.370 nan 0.000 0.451 276 F N 1.053 121.097 119.950 0.157 0.000 2.506 276 F HA 0.095 4.620 4.527 -0.004 0.000 0.351 276 F C 1.563 177.427 175.800 0.106 0.000 1.136 276 F CA 0.140 58.237 58.000 0.161 0.000 1.298 276 F CB 0.350 39.413 39.000 0.106 0.000 1.145 276 F HN -0.126 nan 8.300 nan 0.000 0.593 277 K N 1.715 122.298 120.400 0.305 0.000 2.109 277 K HA 0.155 4.473 4.320 -0.003 0.000 0.243 277 K C 1.073 177.753 176.600 0.134 0.000 1.006 277 K CA -0.824 55.562 56.287 0.164 0.000 0.917 277 K CB 0.804 33.369 32.500 0.110 0.000 1.081 277 K HN 0.470 nan 8.250 nan 0.000 0.468 278 E N 1.175 121.427 120.200 0.086 0.000 2.070 278 E HA -0.200 4.149 4.350 -0.003 0.000 0.197 278 E C 1.037 177.664 176.600 0.045 0.000 1.004 278 E CA 1.545 57.981 56.400 0.060 0.000 0.805 278 E CB -0.140 29.585 29.700 0.043 0.000 0.744 278 E HN 0.463 nan 8.360 nan 0.000 0.451 279 N N 1.455 120.182 118.700 0.045 0.000 2.398 279 N HA -0.032 4.706 4.740 -0.003 0.000 0.188 279 N C -0.124 175.404 175.510 0.031 0.000 1.122 279 N CA 0.232 53.300 53.050 0.030 0.000 0.866 279 N CB 0.081 38.586 38.487 0.029 0.000 0.970 279 N HN 0.111 nan 8.380 nan 0.000 0.462 280 D N 0.432 120.864 120.400 0.054 0.000 2.382 280 D HA 0.120 4.758 4.640 -0.003 0.000 0.240 280 D C -0.020 176.259 176.300 -0.034 0.000 1.146 280 D CA 0.255 54.287 54.000 0.053 0.000 0.897 280 D CB 1.649 42.541 40.800 0.155 0.000 1.197 280 D HN -0.253 nan 8.370 nan 0.000 0.432 281 V N 2.348 122.234 119.914 -0.046 0.000 2.483 281 V HA 0.125 4.243 4.120 -0.003 0.000 0.297 281 V C 0.032 176.060 176.094 -0.109 0.000 1.027 281 V CA -0.765 61.487 62.300 -0.080 0.000 0.855 281 V CB 1.880 33.695 31.823 -0.013 0.000 0.995 281 V HN 0.380 nan 8.190 nan 0.000 0.424 282 E N 3.261 123.318 120.200 -0.238 0.000 2.130 282 E HA 0.443 4.791 4.350 -0.003 0.000 0.284 282 E C 0.941 177.533 176.600 -0.014 0.000 1.018 282 E CA 0.114 56.389 56.400 -0.207 0.000 0.817 282 E CB 1.998 31.422 29.700 -0.460 0.000 1.078 282 E HN 0.763 nan 8.360 nan 0.000 0.396 283 A N 3.693 126.608 122.820 0.158 0.000 1.940 283 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 283 A C 2.073 179.817 177.584 0.266 0.000 1.176 283 A CA 2.177 54.369 52.037 0.258 0.000 0.631 283 A CB -0.546 18.703 19.000 0.415 0.000 0.814 283 A HN 0.683 nan 8.150 nan 0.000 0.446 284 S N -0.151 115.681 115.700 0.220 0.000 2.442 284 S HA -0.160 4.308 4.470 -0.003 0.000 0.236 284 S C 1.736 176.440 174.600 0.173 0.000 1.007 284 S CA 1.911 60.283 58.200 0.286 0.000 0.965 284 S CB -1.293 62.025 63.200 0.196 0.000 0.773 284 S HN 0.862 nan 8.310 nan 0.000 0.504 285 T N -0.654 113.935 114.554 0.059 0.000 3.148 285 T HA 0.306 4.654 4.350 -0.003 0.000 0.253 285 T C 1.520 176.174 174.700 -0.078 0.000 1.134 285 T CA 0.173 62.271 62.100 -0.003 0.000 1.051 285 T CB -0.488 68.356 68.868 -0.042 0.000 0.959 285 T HN 0.404 nan 8.240 nan 0.000 0.525 286 L N -0.996 120.122 121.223 -0.175 0.000 2.162 286 L HA 0.246 4.585 4.340 -0.003 0.000 0.205 286 L C 0.001 176.462 176.870 -0.682 0.000 1.086 286 L CA 0.477 54.994 54.840 -0.539 0.000 0.778 286 L CB -0.029 41.460 42.059 -0.950 0.000 0.928 286 L HN 0.275 nan 8.230 nan 0.000 0.446 287 Y N -0.518 119.821 120.300 0.064 0.000 2.426 287 Y HA 0.293 4.841 4.550 -0.003 0.000 0.325 287 Y C -1.671 174.237 175.900 0.013 0.000 0.989 287 Y CA -3.023 55.075 58.100 -0.004 0.000 1.284 287 Y CB 0.282 38.675 38.460 -0.112 0.000 1.104 287 Y HN -0.130 nan 8.280 nan 0.000 0.481 288 P HA -0.165 nan 4.420 nan 0.000 0.231 288 P C 0.669 178.013 177.300 0.073 0.000 1.158 288 P CA 1.292 64.442 63.100 0.083 0.000 0.763 288 P CB 0.498 32.231 31.700 0.054 0.000 0.805 289 E N -0.153 120.090 120.200 0.072 0.000 2.474 289 E HA 0.071 4.420 4.350 -0.003 0.000 0.194 289 E C 0.450 177.055 176.600 0.008 0.000 1.041 289 E CA 0.131 56.547 56.400 0.026 0.000 0.874 289 E CB -0.176 29.521 29.700 -0.004 0.000 0.914 289 E HN 0.300 nan 8.360 nan 0.000 0.498 290 L N 0.685 121.930 121.223 0.036 0.000 2.309 290 L HA 0.557 4.895 4.340 -0.003 0.000 0.261 290 L C -0.640 176.311 176.870 0.135 0.000 1.021 290 L CA -1.289 53.557 54.840 0.010 0.000 0.823 290 L CB 1.950 43.901 42.059 -0.179 0.000 1.366 290 L HN -0.080 nan 8.230 nan 0.000 0.423 291 K N -0.262 120.230 120.400 0.152 0.000 2.575 291 K HA 0.540 4.859 4.320 -0.003 0.000 0.279 291 K C -1.643 175.047 176.600 0.150 0.000 0.969 291 K CA -0.605 55.807 56.287 0.209 0.000 0.868 291 K CB 1.015 33.611 32.500 0.159 0.000 1.457 291 K HN 0.154 nan 8.250 nan 0.000 0.426 292 F N 1.481 121.492 119.950 0.102 0.000 2.412 292 F HA 0.273 4.797 4.527 -0.003 0.000 0.348 292 F C 0.520 176.361 175.800 0.067 0.000 1.102 292 F CA 0.030 58.054 58.000 0.041 0.000 1.196 292 F CB 1.577 40.525 39.000 -0.087 0.000 1.144 292 F HN 0.469 nan 8.300 nan 0.000 0.541 293 T N 2.175 116.884 114.554 0.258 0.000 2.871 293 T HA 0.099 4.448 4.350 -0.003 0.000 0.296 293 T C 0.563 175.342 174.700 0.132 0.000 0.998 293 T CA -0.242 61.941 62.100 0.138 0.000 1.162 293 T CB 0.066 68.958 68.868 0.040 0.000 0.947 293 T HN 0.742 nan 8.240 nan 0.000 0.536 294 T N 1.081 115.687 114.554 0.087 0.000 2.754 294 T HA 0.334 4.682 4.350 -0.003 0.000 0.286 294 T C 1.680 176.411 174.700 0.052 0.000 0.997 294 T CA -0.825 61.318 62.100 0.072 0.000 0.982 294 T CB 0.411 69.314 68.868 0.059 0.000 1.027 294 T HN 0.449 nan 8.240 nan 0.000 0.529 295 I N 0.136 120.733 120.570 0.045 0.000 2.315 295 I HA -0.109 4.060 4.170 -0.003 0.000 0.248 295 I C 2.662 178.809 176.117 0.051 0.000 1.117 295 I CA 1.398 62.724 61.300 0.043 0.000 1.404 295 I CB -0.335 37.676 38.000 0.018 0.000 1.071 295 I HN 0.813 nan 8.210 nan 0.000 0.419 296 D N 0.842 121.272 120.400 0.049 0.000 2.117 296 D HA -0.182 4.457 4.640 -0.003 0.000 0.198 296 D C 1.939 178.277 176.300 0.062 0.000 0.982 296 D CA 1.218 55.254 54.000 0.060 0.000 0.828 296 D CB 0.162 40.992 40.800 0.051 0.000 0.967 296 D HN 0.421 nan 8.370 nan 0.000 0.464 297 E N 0.234 120.461 120.200 0.045 0.000 2.110 297 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 297 E C 2.477 179.084 176.600 0.010 0.000 0.988 297 E CA 0.421 56.839 56.400 0.029 0.000 0.804 297 E CB 0.020 29.727 29.700 0.012 0.000 0.745 297 E HN 0.328 nan 8.360 nan 0.000 0.458 298 L N 0.725 121.950 121.223 0.004 0.000 2.017 298 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 298 L C 2.487 179.474 176.870 0.194 0.000 1.073 298 L CA 0.975 55.833 54.840 0.029 0.000 0.745 298 L CB -0.392 41.704 42.059 0.061 0.000 0.894 298 L HN 0.176 nan 8.230 nan 0.000 0.432 299 L N -0.665 120.656 121.223 0.163 0.000 2.083 299 L HA -0.235 4.104 4.340 -0.003 0.000 0.209 299 L C 2.246 179.275 176.870 0.266 0.000 1.083 299 L CA 1.032 56.023 54.840 0.253 0.000 0.752 299 L CB -0.713 41.501 42.059 0.259 0.000 0.899 299 L HN 0.306 nan 8.230 nan 0.000 0.433 300 D N 0.439 120.910 120.400 0.119 0.000 2.117 300 D HA -0.163 4.475 4.640 -0.003 0.000 0.197 300 D C 2.285 178.547 176.300 -0.064 0.000 0.987 300 D CA 1.266 55.247 54.000 -0.032 0.000 0.829 300 D CB -0.070 40.746 40.800 0.028 0.000 0.961 300 D HN 0.317 nan 8.370 nan 0.000 0.460 301 I N 0.004 120.615 120.570 0.068 0.000 2.208 301 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 301 I C 2.035 178.180 176.117 0.045 0.000 1.097 301 I CA 0.886 62.217 61.300 0.052 0.000 1.363 301 I CB -0.243 37.742 38.000 -0.026 0.000 1.051 301 I HN -0.095 nan 8.210 nan 0.000 0.413 302 F N -0.104 119.891 119.950 0.075 0.000 2.451 302 F HA -0.117 4.408 4.527 -0.004 0.000 0.299 302 F C 2.197 178.128 175.800 0.218 0.000 1.101 302 F CA 0.828 58.908 58.000 0.133 0.000 1.436 302 F CB -0.345 38.680 39.000 0.043 0.000 1.074 302 F HN -0.164 nan 8.300 nan 0.000 0.553 303 V N -1.456 118.611 119.914 0.255 0.000 2.535 303 V HA -0.205 3.914 4.120 -0.003 0.000 0.246 303 V C 1.762 177.890 176.094 0.057 0.000 1.045 303 V CA 1.765 64.124 62.300 0.100 0.000 1.058 303 V CB -0.543 31.181 31.823 -0.165 0.000 0.689 303 V HN 0.378 nan 8.190 nan 0.000 0.461 304 H N -1.221 117.931 119.070 0.137 0.000 2.476 304 H HA 0.160 4.714 4.556 -0.003 0.000 0.292 304 H C 0.393 175.757 175.328 0.059 0.000 1.019 304 H CA 0.872 56.970 56.048 0.083 0.000 1.330 304 H CB 0.705 30.505 29.762 0.064 0.000 1.451 304 H HN 0.331 nan 8.280 nan 0.000 0.535 305 D N 0.245 120.731 120.400 0.143 0.000 3.036 305 D HA 0.080 4.718 4.640 -0.003 0.000 0.244 305 D C -2.876 173.388 176.300 -0.061 0.000 1.337 305 D CA -1.590 52.445 54.000 0.058 0.000 0.829 305 D CB 0.705 41.544 40.800 0.064 0.000 1.478 305 D HN -0.004 nan 8.370 nan 0.000 0.570 306 P HA 0.260 nan 4.420 nan 0.000 0.271 306 P C -2.437 174.694 177.300 -0.282 0.000 1.216 306 P CA -0.913 61.953 63.100 -0.390 0.000 0.771 306 P CB 0.573 32.238 31.700 -0.059 0.000 0.864 307 P HA 0.368 nan 4.420 nan 0.000 0.281 307 P C -2.664 174.649 177.300 0.020 0.000 1.249 307 P CA -2.107 60.927 63.100 -0.109 0.000 0.810 307 P CB -0.492 31.184 31.700 -0.041 0.000 1.008 308 P HA 0.176 nan 4.420 nan 0.000 0.269 308 P C -2.063 175.282 177.300 0.075 0.000 1.209 308 P CA -0.881 62.236 63.100 0.030 0.000 0.776 308 P CB -0.866 30.837 31.700 0.005 0.000 0.876 309 P HA 0.325 nan 4.420 nan 0.000 0.274 309 P C -1.210 176.043 177.300 -0.077 0.000 1.237 309 P CA -0.094 62.995 63.100 -0.019 0.000 0.793 309 P CB 0.881 32.536 31.700 -0.074 0.000 0.977 310 A N 0.576 123.266 122.820 -0.217 0.000 2.532 310 A HA 0.668 4.986 4.320 -0.003 0.000 0.290 310 A C -0.939 176.424 177.584 -0.367 0.000 1.143 310 A CA -0.607 51.288 52.037 -0.235 0.000 0.728 310 A CB 1.465 20.303 19.000 -0.270 0.000 1.317 310 A HN 0.461 nan 8.150 nan 0.000 0.414 311 S N -0.239 115.374 115.700 -0.145 0.000 2.776 311 S HA 0.597 5.065 4.470 -0.003 0.000 0.284 311 S C -0.095 174.486 174.600 -0.032 0.000 1.160 311 S CA 0.130 58.301 58.200 -0.048 0.000 1.051 311 S CB 0.611 63.799 63.200 -0.020 0.000 1.037 311 S HN 2.034 nan 8.310 nan 0.000 0.485 312 A N 3.568 126.380 122.820 -0.013 0.000 2.507 312 A HA 0.604 4.922 4.320 -0.003 0.000 0.235 312 A C 0.736 177.905 177.584 -0.692 0.000 1.070 312 A CA 0.332 52.165 52.037 -0.340 0.000 0.768 312 A CB -0.139 18.612 19.000 -0.416 0.000 1.011 312 A HN 1.390 nan 8.150 nan 0.000 0.502 313 A N 0.818 123.297 122.820 -0.568 0.000 2.309 313 A HA 0.724 5.042 4.320 -0.003 0.000 0.298 313 A C -0.544 176.683 177.584 -0.595 0.000 1.165 313 A CA -0.206 51.566 52.037 -0.441 0.000 0.821 313 A CB 0.004 18.922 19.000 -0.137 0.000 1.102 313 A HN 0.666 nan 8.150 nan 0.000 0.500 314 F N 0.000 120.014 119.950 0.106 0.000 2.286 314 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 314 F CA 0.000 58.053 58.000 0.089 0.000 1.383 314 F CB 0.000 39.020 39.000 0.034 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574