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 2iod_1_C DATA FIRST_RESID 6 DATA SEQUENCE ETVCVTGASG FIGSWLVMRL LERGYTVRAT VRDPTNVKKV KHLLDLPKAE DATA SEQUENCE THLTLWKADL ADEGSFDEAI KGCTGVFHVA TPMDFESKDP ENEVIKPTIE DATA SEQUENCE GMLGIMKSCA AAKTVRRLVF TSSAGTVNIQ EHQLPVYDES CWSDMEFCRA DATA SEQUENCE KKMTAWMYFV SKTLAEQAAW KYAKENNIDF ITIIPTLVVG PFIMSSMPPS DATA SEQUENCE LITALSPITG NEAHYSIIRQ GQFVHLDDLC NAHIYLFENP KAEGRYICSS DATA SEQUENCE HDCIILDLAK MLREKYPEYN IPTEFKGVDE NLKSVCFSSK KLTDLGFEFK DATA SEQUENCE YSLEDMFTGA VDTCRAKGLL PPSHE 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.728 176.600 0.214 0.000 1.382 6 E CA 0.000 56.460 56.400 0.100 0.000 0.976 6 E CB 0.000 29.784 29.700 0.139 0.000 0.812 7 T N 1.172 115.851 114.554 0.207 0.000 2.749 7 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 7 T C -0.248 174.556 174.700 0.173 0.000 0.970 7 T CA -0.454 61.764 62.100 0.196 0.000 0.980 7 T CB 0.924 69.873 68.868 0.136 0.000 0.924 7 T HN 0.582 nan 8.240 nan 0.000 0.456 8 V N 0.410 120.412 119.914 0.147 0.000 2.914 8 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 8 V C -0.199 175.925 176.094 0.050 0.000 1.084 8 V CA -1.191 61.143 62.300 0.057 0.000 0.963 8 V CB 1.413 33.218 31.823 -0.029 0.000 1.025 8 V HN 0.969 nan 8.190 nan 0.000 0.432 9 C N 3.365 122.689 119.300 0.041 0.000 2.358 9 C HA 0.862 5.322 4.460 -0.000 0.000 0.342 9 C C -0.135 174.934 174.990 0.132 0.000 1.234 9 C CA 0.004 59.047 59.018 0.041 0.000 1.969 9 C CB 0.482 28.212 27.740 -0.016 0.000 2.346 9 C HN 0.918 nan 8.230 nan 0.000 0.525 10 V N 6.039 126.020 119.914 0.112 0.000 2.443 10 V HA 0.439 4.559 4.120 -0.000 0.000 0.293 10 V C 0.555 176.744 176.094 0.159 0.000 1.021 10 V CA -0.284 62.092 62.300 0.127 0.000 0.848 10 V CB 1.819 33.645 31.823 0.004 0.000 0.998 10 V HN 1.020 nan 8.190 nan 0.000 0.424 11 T N 0.960 115.639 114.554 0.208 0.000 2.904 11 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 11 T C 1.072 175.898 174.700 0.210 0.000 1.018 11 T CA 0.407 62.672 62.100 0.274 0.000 1.075 11 T CB 1.395 70.454 68.868 0.318 0.000 0.986 11 T HN 1.996 nan 8.240 nan 0.000 0.523 12 G N 0.832 109.763 108.800 0.219 0.000 2.305 12 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.287 12 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.287 12 G C 0.959 175.924 174.900 0.108 0.000 1.036 12 G CA 0.178 45.366 45.100 0.146 0.000 0.887 12 G HN 1.528 nan 8.290 nan 0.000 0.505 13 A N 0.010 122.897 122.820 0.113 0.000 2.070 13 A HA 0.190 4.510 4.320 -0.000 0.000 0.220 13 A C 2.609 180.266 177.584 0.123 0.000 1.159 13 A CA 2.291 54.383 52.037 0.091 0.000 0.656 13 A CB -0.494 18.558 19.000 0.086 0.000 0.800 13 A HN 1.715 nan 8.150 nan 0.000 0.453 14 S N -0.424 115.354 115.700 0.130 0.000 2.453 14 S HA 0.198 4.668 4.470 -0.000 0.000 0.231 14 S C 1.261 176.027 174.600 0.277 0.000 1.005 14 S CA 0.444 58.762 58.200 0.197 0.000 0.949 14 S CB -0.722 62.550 63.200 0.121 0.000 0.774 14 S HN 0.674 nan 8.310 nan 0.000 0.510 15 G N 0.198 109.097 108.800 0.165 0.000 2.563 15 G HA2 0.428 4.387 3.960 -0.000 0.000 0.283 15 G HA3 0.428 4.387 3.960 -0.000 0.000 0.283 15 G C 0.245 175.230 174.900 0.142 0.000 1.309 15 G CA -0.441 44.739 45.100 0.133 0.000 1.022 15 G HN 0.161 nan 8.290 nan 0.000 0.501 16 F N -0.191 119.724 119.950 -0.058 0.000 2.046 16 F HA -0.070 4.457 4.527 0.000 0.000 0.297 16 F C 2.390 178.163 175.800 -0.045 0.000 1.123 16 F CA 1.614 59.557 58.000 -0.095 0.000 1.199 16 F CB -0.275 38.607 39.000 -0.197 0.000 0.972 16 F HN 0.223 nan 8.300 nan 0.000 0.474 17 I N -0.041 120.402 120.570 -0.212 0.000 2.193 17 I HA -0.122 4.048 4.170 -0.000 0.000 0.240 17 I C 2.788 178.791 176.117 -0.190 0.000 1.084 17 I CA 1.288 62.394 61.300 -0.324 0.000 1.365 17 I CB -1.345 36.515 38.000 -0.232 0.000 1.064 17 I HN 0.283 nan 8.210 nan 0.000 0.410 18 G N 0.719 109.459 108.800 -0.099 0.000 2.469 18 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 18 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 18 G C 1.810 176.697 174.900 -0.022 0.000 1.150 18 G CA 1.311 46.372 45.100 -0.064 0.000 0.763 18 G HN 0.508 nan 8.290 nan 0.000 0.561 19 S N -1.138 114.594 115.700 0.053 0.000 2.383 19 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 19 S C 2.083 176.724 174.600 0.068 0.000 1.026 19 S CA 1.098 59.365 58.200 0.111 0.000 0.981 19 S CB -0.580 62.768 63.200 0.247 0.000 0.818 19 S HN 0.587 nan 8.310 nan 0.000 0.472 20 W N 1.669 122.879 121.300 -0.149 0.000 2.418 20 W HA 0.040 4.699 4.660 -0.000 0.000 0.292 20 W C 1.928 178.336 176.519 -0.185 0.000 1.213 20 W CA 0.681 57.926 57.345 -0.166 0.000 1.283 20 W CB -0.326 28.987 29.460 -0.246 0.000 1.119 20 W HN 0.407 nan 8.180 nan 0.000 0.542 21 L N 0.807 122.013 121.223 -0.028 0.000 2.017 21 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 21 L C 2.353 179.075 176.870 -0.247 0.000 1.073 21 L CA 1.860 56.577 54.840 -0.204 0.000 0.745 21 L CB -1.367 40.466 42.059 -0.377 0.000 0.894 21 L HN -0.212 nan 8.230 nan 0.000 0.432 22 V N -0.130 119.674 119.914 -0.183 0.000 2.282 22 V HA -0.400 3.720 4.120 -0.000 0.000 0.249 22 V C 2.666 178.675 176.094 -0.142 0.000 1.057 22 V CA 2.405 64.617 62.300 -0.146 0.000 1.032 22 V CB -0.679 31.106 31.823 -0.063 0.000 0.645 22 V HN 0.655 nan 8.190 nan 0.000 0.447 23 M N -0.640 118.854 119.600 -0.176 0.000 2.080 23 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 23 M C 2.415 178.580 176.300 -0.225 0.000 1.068 23 M CA 1.916 57.076 55.300 -0.234 0.000 1.109 23 M CB -0.225 32.126 32.600 -0.415 0.000 1.342 23 M HN 0.155 nan 8.290 nan 0.000 0.405 24 R N 0.325 120.684 120.500 -0.236 0.000 2.090 24 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 24 R C 2.174 178.427 176.300 -0.078 0.000 1.110 24 R CA 1.101 57.116 56.100 -0.141 0.000 0.973 24 R CB -0.943 29.312 30.300 -0.076 0.000 0.869 24 R HN 0.482 nan 8.270 nan 0.000 0.440 25 L N 0.531 121.670 121.223 -0.140 0.000 2.046 25 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 25 L C 2.458 179.368 176.870 0.068 0.000 1.077 25 L CA 1.185 55.952 54.840 -0.122 0.000 0.747 25 L CB -0.427 41.430 42.059 -0.337 0.000 0.896 25 L HN 0.125 nan 8.230 nan 0.000 0.432 26 L N -0.647 120.573 121.223 -0.006 0.000 2.056 26 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 26 L C 2.475 179.329 176.870 -0.028 0.000 1.078 26 L CA 1.258 56.098 54.840 0.000 0.000 0.749 26 L CB -0.480 41.568 42.059 -0.018 0.000 0.901 26 L HN 0.272 nan 8.230 nan 0.000 0.433 27 E N -0.229 119.948 120.200 -0.039 0.000 2.209 27 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 27 E C 2.057 178.655 176.600 -0.004 0.000 0.993 27 E CA 0.793 57.170 56.400 -0.038 0.000 0.819 27 E CB -0.023 29.646 29.700 -0.052 0.000 0.745 27 E HN 0.300 nan 8.360 nan 0.000 0.477 28 R N -0.768 119.768 120.500 0.059 0.000 2.317 28 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 28 R C 0.756 177.067 176.300 0.018 0.000 0.914 28 R CA 0.643 56.803 56.100 0.100 0.000 1.060 28 R CB 0.398 30.852 30.300 0.257 0.000 1.015 28 R HN 0.258 nan 8.270 nan 0.000 0.498 29 G N -0.520 108.259 108.800 -0.035 0.000 2.159 29 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.227 29 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.227 29 G C -0.305 174.478 174.900 -0.194 0.000 0.986 29 G CA -0.205 44.793 45.100 -0.170 0.000 0.651 29 G HN 0.262 nan 8.290 nan 0.000 0.523 30 Y N 1.258 121.523 120.300 -0.058 0.000 2.379 30 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 30 Y C 1.451 177.366 175.900 0.025 0.000 1.238 30 Y CA 0.840 58.941 58.100 0.001 0.000 1.405 30 Y CB 0.775 39.242 38.460 0.011 0.000 1.310 30 Y HN 0.035 nan 8.280 nan 0.000 0.569 31 T N 3.197 117.918 114.554 0.278 0.000 2.771 31 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 31 T C -0.700 174.139 174.700 0.233 0.000 0.954 31 T CA -0.593 61.682 62.100 0.292 0.000 1.045 31 T CB 0.281 69.311 68.868 0.270 0.000 0.917 31 T HN 0.302 nan 8.240 nan 0.000 0.484 32 V N 4.827 124.857 119.914 0.194 0.000 2.555 32 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 32 V C 0.093 176.294 176.094 0.178 0.000 1.038 32 V CA -1.086 61.299 62.300 0.141 0.000 0.887 32 V CB 1.891 33.760 31.823 0.076 0.000 0.991 32 V HN 0.727 nan 8.190 nan 0.000 0.434 33 R N 2.921 123.518 120.500 0.161 0.000 2.272 33 R HA 0.678 5.018 4.340 -0.000 0.000 0.323 33 R C -0.317 176.099 176.300 0.194 0.000 1.002 33 R CA -0.340 55.903 56.100 0.238 0.000 0.900 33 R CB 1.722 32.024 30.300 0.002 0.000 1.151 33 R HN 0.818 nan 8.270 nan 0.000 0.507 34 A N 2.344 125.326 122.820 0.270 0.000 2.289 34 A HA 0.337 4.657 4.320 -0.000 0.000 0.298 34 A C 0.500 178.243 177.584 0.265 0.000 1.208 34 A CA -0.440 51.716 52.037 0.199 0.000 0.845 34 A CB 0.721 19.802 19.000 0.134 0.000 1.125 34 A HN 0.665 nan 8.150 nan 0.000 0.517 35 T N -0.177 114.509 114.554 0.221 0.000 2.902 35 T HA 0.689 5.039 4.350 -0.000 0.000 0.283 35 T C -0.180 174.619 174.700 0.166 0.000 1.009 35 T CA -0.026 62.207 62.100 0.222 0.000 1.051 35 T CB 0.961 69.978 68.868 0.248 0.000 0.999 35 T HN 1.779 nan 8.240 nan 0.000 0.474 36 V N 1.178 121.160 119.914 0.113 0.000 3.087 36 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 36 V C 0.904 177.021 176.094 0.037 0.000 1.187 36 V CA -1.353 60.993 62.300 0.077 0.000 0.999 36 V CB 1.860 33.713 31.823 0.049 0.000 1.049 36 V HN 0.901 nan 8.190 nan 0.000 0.431 37 R N 0.291 120.814 120.500 0.038 0.000 2.115 37 R HA 0.095 4.435 4.340 -0.000 0.000 0.226 37 R C -0.063 176.237 176.300 0.000 0.000 1.100 37 R CA 1.580 57.687 56.100 0.012 0.000 0.980 37 R CB 0.172 30.490 30.300 0.029 0.000 0.875 37 R HN 0.895 nan 8.270 nan 0.000 0.445 38 D N -0.849 119.555 120.400 0.006 0.000 2.330 38 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 38 D C -2.139 174.155 176.300 -0.009 0.000 1.306 38 D CA -2.105 51.893 54.000 -0.003 0.000 0.956 38 D CB 1.593 42.394 40.800 0.001 0.000 1.261 38 D HN -0.164 nan 8.370 nan 0.000 0.544 39 P HA -0.015 nan 4.420 nan 0.000 0.237 39 P C 1.099 178.378 177.300 -0.036 0.000 1.178 39 P CA 0.676 63.757 63.100 -0.031 0.000 0.766 39 P CB 0.023 31.697 31.700 -0.044 0.000 0.876 40 T N -5.270 109.267 114.554 -0.028 0.000 3.100 40 T HA 0.033 4.383 4.350 -0.000 0.000 0.253 40 T C 0.932 175.620 174.700 -0.020 0.000 1.118 40 T CA -0.212 61.872 62.100 -0.026 0.000 1.058 40 T CB -0.844 68.011 68.868 -0.021 0.000 0.953 40 T HN -0.113 nan 8.240 nan 0.000 0.515 41 N N 1.938 120.628 118.700 -0.017 0.000 2.400 41 N HA 0.085 4.825 4.740 -0.000 0.000 0.267 41 N C 1.149 176.649 175.510 -0.016 0.000 1.208 41 N CA 0.004 53.048 53.050 -0.009 0.000 0.951 41 N CB 1.116 39.603 38.487 0.000 0.000 1.227 41 N HN 0.051 nan 8.380 nan 0.000 0.488 42 V N 4.032 123.940 119.914 -0.010 0.000 2.407 42 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 42 V C 2.607 178.697 176.094 -0.007 0.000 1.055 42 V CA 2.594 64.885 62.300 -0.014 0.000 1.049 42 V CB -0.713 31.108 31.823 -0.005 0.000 0.662 42 V HN 0.823 nan 8.190 nan 0.000 0.455 43 K N -0.185 120.227 120.400 0.019 0.000 2.365 43 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 43 K C 1.956 178.609 176.600 0.088 0.000 1.045 43 K CA 1.106 57.430 56.287 0.062 0.000 0.962 43 K CB -0.359 32.181 32.500 0.068 0.000 0.759 43 K HN 0.578 nan 8.250 nan 0.000 0.469 44 K N -0.070 120.338 120.400 0.013 0.000 2.242 44 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 44 K C 1.991 178.400 176.600 -0.318 0.000 1.050 44 K CA 1.137 57.405 56.287 -0.032 0.000 0.981 44 K CB 0.512 33.021 32.500 0.015 0.000 0.795 44 K HN 0.307 nan 8.250 nan 0.000 0.477 45 V N -1.411 118.366 119.914 -0.227 0.000 3.307 45 V HA 0.095 4.215 4.120 -0.000 0.000 0.253 45 V C 2.056 178.010 176.094 -0.233 0.000 1.149 45 V CA 0.532 62.692 62.300 -0.233 0.000 1.112 45 V CB -0.124 31.632 31.823 -0.113 0.000 0.777 45 V HN 0.067 nan 8.190 nan 0.000 0.464 46 K N 1.392 121.688 120.400 -0.173 0.000 2.057 46 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 46 K C 2.365 178.933 176.600 -0.053 0.000 1.049 46 K CA 2.064 58.305 56.287 -0.077 0.000 0.931 46 K CB -0.501 31.994 32.500 -0.009 0.000 0.714 46 K HN 0.865 nan 8.250 nan 0.000 0.440 47 H N 0.183 119.266 119.070 0.023 0.000 2.422 47 H HA -0.122 4.433 4.556 -0.001 0.000 0.298 47 H C 2.030 177.362 175.328 0.007 0.000 1.098 47 H CA 1.221 57.282 56.048 0.022 0.000 1.315 47 H CB -0.425 29.367 29.762 0.050 0.000 1.382 47 H HN 0.237 nan 8.280 nan 0.000 0.523 48 L N 0.465 121.614 121.223 -0.124 0.000 2.049 48 L HA -0.072 4.268 4.340 -0.000 0.000 0.203 48 L C 2.832 179.685 176.870 -0.029 0.000 1.074 48 L CA 0.596 55.407 54.840 -0.048 0.000 0.749 48 L CB -0.326 41.682 42.059 -0.085 0.000 0.907 48 L HN 0.135 nan 8.230 nan 0.000 0.439 49 L N -0.274 120.920 121.223 -0.048 0.000 2.265 49 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 49 L C 1.302 178.163 176.870 -0.014 0.000 1.117 49 L CA 0.676 55.498 54.840 -0.029 0.000 0.782 49 L CB -0.459 41.577 42.059 -0.038 0.000 0.914 49 L HN 0.250 nan 8.230 nan 0.000 0.441 50 D N -0.195 120.201 120.400 -0.007 0.000 2.340 50 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 50 D C 0.705 177.001 176.300 -0.006 0.000 1.039 50 D CA 0.241 54.241 54.000 -0.001 0.000 0.866 50 D CB 0.084 40.890 40.800 0.010 0.000 0.913 50 D HN 0.201 nan 8.370 nan 0.000 0.523 51 L N 2.305 123.522 121.223 -0.009 0.000 2.461 51 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 51 L C -1.819 175.039 176.870 -0.020 0.000 1.197 51 L CA -1.556 53.268 54.840 -0.028 0.000 0.836 51 L CB -0.016 42.022 42.059 -0.035 0.000 1.105 51 L HN -0.181 nan 8.230 nan 0.000 0.477 52 P HA 0.022 nan 4.420 nan 0.000 0.268 52 P C -0.333 176.967 177.300 0.001 0.000 1.205 52 P CA -0.087 63.003 63.100 -0.017 0.000 0.771 52 P CB 0.643 32.324 31.700 -0.031 0.000 0.858 53 K N 0.415 120.834 120.400 0.032 0.000 3.547 53 K HA -0.254 4.066 4.320 -0.000 0.000 0.309 53 K C 1.319 177.989 176.600 0.117 0.000 1.324 53 K CA 0.889 57.234 56.287 0.096 0.000 0.988 53 K CB -2.038 30.508 32.500 0.078 0.000 1.261 53 K HN 0.544 nan 8.250 nan 0.000 0.444 54 A N 1.135 123.990 122.820 0.059 0.000 1.933 54 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 54 A C 1.951 179.560 177.584 0.041 0.000 1.175 54 A CA 2.032 54.099 52.037 0.050 0.000 0.628 54 A CB -0.329 18.682 19.000 0.019 0.000 0.814 54 A HN 0.523 nan 8.150 nan 0.000 0.444 55 E N -0.555 119.661 120.200 0.027 0.000 2.118 55 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 55 E C 2.011 178.602 176.600 -0.015 0.000 0.992 55 E CA 1.955 58.357 56.400 0.002 0.000 0.804 55 E CB -0.045 29.655 29.700 -0.001 0.000 0.741 55 E HN 0.783 nan 8.360 nan 0.000 0.458 56 T N -2.896 111.654 114.554 -0.007 0.000 3.033 56 T HA 0.034 4.384 4.350 -0.000 0.000 0.248 56 T C 1.481 176.028 174.700 -0.254 0.000 1.040 56 T CA 0.484 62.504 62.100 -0.134 0.000 1.133 56 T CB -0.057 68.721 68.868 -0.151 0.000 0.895 56 T HN 0.201 nan 8.240 nan 0.000 0.465 57 H N -0.458 118.629 119.070 0.029 0.000 2.755 57 H HA 0.470 5.025 4.556 -0.000 0.000 0.273 57 H C -0.503 174.864 175.328 0.064 0.000 1.055 57 H CA -0.438 55.639 56.048 0.048 0.000 1.191 57 H CB 0.887 30.677 29.762 0.047 0.000 1.536 57 H HN 0.219 nan 8.280 nan 0.000 0.529 58 L N 2.393 123.692 121.223 0.128 0.000 2.322 58 L HA 0.323 4.663 4.340 -0.000 0.000 0.281 58 L C 0.122 177.039 176.870 0.078 0.000 1.014 58 L CA -0.354 54.550 54.840 0.106 0.000 0.815 58 L CB 1.646 43.748 42.059 0.071 0.000 1.247 58 L HN 0.062 nan 8.230 nan 0.000 0.421 59 T N 2.605 117.238 114.554 0.132 0.000 2.907 59 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 59 T C -0.500 174.245 174.700 0.075 0.000 1.043 59 T CA -0.819 61.315 62.100 0.057 0.000 1.003 59 T CB 1.203 70.130 68.868 0.098 0.000 1.084 59 T HN 0.471 nan 8.240 nan 0.000 0.483 60 L N 1.612 122.736 121.223 -0.166 0.000 2.325 60 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 60 L C -1.196 175.496 176.870 -0.297 0.000 1.023 60 L CA -0.859 53.935 54.840 -0.078 0.000 0.811 60 L CB 1.403 43.408 42.059 -0.090 0.000 1.249 60 L HN 0.712 nan 8.230 nan 0.000 0.431 61 W N 1.948 123.239 121.300 -0.015 0.000 3.097 61 W HA 0.434 5.093 4.660 -0.001 0.000 0.335 61 W C -0.461 176.016 176.519 -0.071 0.000 1.114 61 W CA -0.694 56.629 57.345 -0.036 0.000 1.231 61 W CB 1.319 30.764 29.460 -0.024 0.000 1.388 61 W HN 0.215 nan 8.180 nan 0.000 0.485 62 K N 2.332 122.797 120.400 0.109 0.000 2.258 62 K HA 0.762 5.082 4.320 -0.000 0.000 0.284 62 K C -0.440 176.100 176.600 -0.100 0.000 1.051 62 K CA 0.036 56.323 56.287 -0.001 0.000 0.923 62 K CB 0.552 33.040 32.500 -0.021 0.000 1.046 62 K HN 0.661 nan 8.250 nan 0.000 0.474 63 A N 3.637 126.331 122.820 -0.211 0.000 2.605 63 A HA 0.381 4.700 4.320 -0.000 0.000 0.294 63 A C -1.933 175.430 177.584 -0.369 0.000 1.062 63 A CA -0.835 50.892 52.037 -0.516 0.000 0.682 63 A CB 1.682 19.941 19.000 -1.236 0.000 1.278 63 A HN 0.738 nan 8.150 nan 0.000 0.410 64 D N 1.235 121.447 120.400 -0.314 0.000 2.964 64 D HA 0.388 5.028 4.640 -0.000 0.000 0.234 64 D C 0.562 176.971 176.300 0.182 0.000 1.223 64 D CA -0.480 53.518 54.000 -0.003 0.000 0.889 64 D CB 1.836 42.637 40.800 0.002 0.000 1.609 64 D HN 0.370 nan 8.370 nan 0.000 0.523 65 L N 2.400 123.834 121.223 0.352 0.000 2.187 65 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 65 L C 2.393 179.369 176.870 0.176 0.000 1.100 65 L CA 1.457 56.498 54.840 0.336 0.000 0.765 65 L CB -0.207 41.994 42.059 0.236 0.000 0.904 65 L HN 0.467 nan 8.230 nan 0.000 0.437 66 A N -1.479 121.414 122.820 0.121 0.000 2.168 66 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 66 A C 0.303 177.919 177.584 0.055 0.000 1.152 66 A CA 0.687 52.768 52.037 0.072 0.000 0.716 66 A CB -0.274 18.758 19.000 0.053 0.000 0.794 66 A HN 0.227 nan 8.150 nan 0.000 0.465 67 D N 0.779 121.214 120.400 0.059 0.000 2.349 67 D HA 0.476 5.116 4.640 -0.000 0.000 0.232 67 D C 0.121 176.448 176.300 0.045 0.000 1.071 67 D CA 0.243 54.261 54.000 0.031 0.000 0.832 67 D CB 1.067 41.865 40.800 -0.003 0.000 1.086 67 D HN 0.400 nan 8.370 nan 0.000 0.504 68 E N 0.357 120.576 120.200 0.031 0.000 2.417 68 E HA 0.424 4.774 4.350 -0.000 0.000 0.261 68 E C 1.342 177.960 176.600 0.031 0.000 1.000 68 E CA -0.088 56.330 56.400 0.030 0.000 0.919 68 E CB -0.035 29.672 29.700 0.013 0.000 0.955 68 E HN 0.719 nan 8.360 nan 0.000 0.455 69 G N 1.606 110.435 108.800 0.047 0.000 2.168 69 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 69 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 69 G C 1.530 176.457 174.900 0.045 0.000 0.977 69 G CA 1.537 46.664 45.100 0.045 0.000 0.659 69 G HN 1.926 nan 8.290 nan 0.000 0.533 70 S N -0.754 114.967 115.700 0.034 0.000 2.442 70 S HA 0.104 4.574 4.470 -0.000 0.000 0.236 70 S C 1.738 176.208 174.600 -0.216 0.000 1.007 70 S CA 1.566 59.700 58.200 -0.109 0.000 0.965 70 S CB -0.364 62.705 63.200 -0.218 0.000 0.773 70 S HN 0.424 nan 8.310 nan 0.000 0.504 71 F N 2.107 122.031 119.950 -0.043 0.000 2.797 71 F HA 0.271 4.798 4.527 -0.001 0.000 0.302 71 F C 1.811 177.550 175.800 -0.103 0.000 1.130 71 F CA -0.403 57.552 58.000 -0.074 0.000 1.387 71 F CB -0.240 38.698 39.000 -0.102 0.000 1.107 71 F HN 0.084 nan 8.300 nan 0.000 0.577 72 D N 1.269 121.707 120.400 0.063 0.000 2.103 72 D HA -0.233 4.406 4.640 -0.000 0.000 0.190 72 D C 2.425 178.698 176.300 -0.045 0.000 0.997 72 D CA 2.061 56.066 54.000 0.008 0.000 0.833 72 D CB -0.561 40.246 40.800 0.011 0.000 0.961 72 D HN 0.430 nan 8.370 nan 0.000 0.447 73 E N 1.123 121.299 120.200 -0.041 0.000 2.038 73 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 73 E C 2.163 178.533 176.600 -0.383 0.000 1.000 73 E CA 1.909 58.269 56.400 -0.066 0.000 0.803 73 E CB -1.037 28.731 29.700 0.113 0.000 0.750 73 E HN 0.340 nan 8.360 nan 0.000 0.448 74 A N 0.290 122.765 122.820 -0.574 0.000 1.940 74 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 74 A C 2.503 179.695 177.584 -0.652 0.000 1.176 74 A CA 1.659 52.993 52.037 -1.171 0.000 0.631 74 A CB -0.399 18.136 19.000 -0.776 0.000 0.814 74 A HN 0.538 nan 8.150 nan 0.000 0.446 75 I N -0.558 119.830 120.570 -0.302 0.000 2.333 75 I HA -0.103 4.067 4.170 -0.000 0.000 0.246 75 I C 0.413 176.450 176.117 -0.132 0.000 1.106 75 I CA 0.432 61.634 61.300 -0.164 0.000 1.411 75 I CB -0.196 37.759 38.000 -0.075 0.000 1.082 75 I HN 0.150 nan 8.210 nan 0.000 0.420 76 K N 1.785 122.112 120.400 -0.121 0.000 2.491 76 K HA 0.067 4.387 4.320 -0.000 0.000 0.279 76 K C 0.924 177.489 176.600 -0.057 0.000 1.026 76 K CA 0.985 57.234 56.287 -0.063 0.000 1.070 76 K CB 0.244 32.721 32.500 -0.038 0.000 0.887 76 K HN 0.505 nan 8.250 nan 0.000 0.481 77 G N 2.016 110.807 108.800 -0.016 0.000 2.234 77 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 77 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 77 G C 0.327 175.240 174.900 0.022 0.000 0.997 77 G CA -0.210 44.896 45.100 0.010 0.000 0.623 77 G HN 0.631 nan 8.290 nan 0.000 0.514 78 C N 1.638 120.938 119.300 0.001 0.000 2.605 78 C HA 0.601 5.061 4.460 -0.000 0.000 0.404 78 C C 2.265 177.297 174.990 0.070 0.000 1.284 78 C CA 0.781 59.818 59.018 0.030 0.000 2.199 78 C CB 0.986 28.723 27.740 -0.005 0.000 2.647 78 C HN 0.764 nan 8.230 nan 0.000 0.604 79 T N -0.635 113.994 114.554 0.125 0.000 3.037 79 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 79 T C 0.591 175.463 174.700 0.287 0.000 1.079 79 T CA 0.596 62.811 62.100 0.192 0.000 1.067 79 T CB 0.101 69.114 68.868 0.243 0.000 0.948 79 T HN 1.004 nan 8.240 nan 0.000 0.496 80 G N 0.092 108.994 108.800 0.170 0.000 2.733 80 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 80 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 80 G C -1.977 172.820 174.900 -0.173 0.000 1.422 80 G CA -0.573 44.524 45.100 -0.005 0.000 0.942 80 G HN 0.242 nan 8.290 nan 0.000 0.510 81 V N 1.137 120.910 119.914 -0.236 0.000 2.577 81 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 81 V C -1.227 174.696 176.094 -0.285 0.000 1.042 81 V CA -0.711 61.501 62.300 -0.147 0.000 0.872 81 V CB 1.525 33.315 31.823 -0.054 0.000 0.998 81 V HN 0.602 nan 8.190 nan 0.000 0.423 82 F N 3.470 123.400 119.950 -0.034 0.000 2.332 82 F HA 0.413 4.940 4.527 -0.000 0.000 0.368 82 F C 0.319 176.189 175.800 0.118 0.000 1.110 82 F CA -0.585 57.437 58.000 0.037 0.000 1.087 82 F CB 0.619 39.600 39.000 -0.031 0.000 1.235 82 F HN 0.569 nan 8.300 nan 0.000 0.470 83 H N 3.523 122.706 119.070 0.188 0.000 2.872 83 H HA 0.405 4.961 4.556 -0.000 0.000 0.273 83 H C 0.081 175.513 175.328 0.172 0.000 1.205 83 H CA -0.578 55.569 56.048 0.164 0.000 1.342 83 H CB 0.646 30.527 29.762 0.198 0.000 1.469 83 H HN 0.462 nan 8.280 nan 0.000 0.487 84 V N 3.596 123.539 119.914 0.048 0.000 3.379 84 V HA 0.294 4.414 4.120 -0.000 0.000 0.249 84 V C 1.458 177.485 176.094 -0.112 0.000 1.184 84 V CA 0.512 62.763 62.300 -0.082 0.000 1.106 84 V CB -0.514 31.290 31.823 -0.031 0.000 0.826 84 V HN 0.848 nan 8.190 nan 0.000 0.465 85 A N 0.242 123.068 122.820 0.009 0.000 2.483 85 A HA 0.487 4.806 4.320 -0.000 0.000 0.238 85 A C 0.277 177.879 177.584 0.030 0.000 1.070 85 A CA 0.852 52.935 52.037 0.076 0.000 0.770 85 A CB 0.268 19.411 19.000 0.238 0.000 1.008 85 A HN 0.309 nan 8.150 nan 0.000 0.497 86 T N 1.930 116.513 114.554 0.049 0.000 3.012 86 T HA 0.530 4.879 4.350 -0.000 0.000 0.330 86 T C -3.042 171.690 174.700 0.054 0.000 1.321 86 T CA -0.825 61.312 62.100 0.063 0.000 1.067 86 T CB 1.348 70.225 68.868 0.016 0.000 1.235 86 T HN 0.426 nan 8.240 nan 0.000 0.479 87 P HA 0.235 nan 4.420 nan 0.000 0.263 87 P C 0.059 177.407 177.300 0.079 0.000 1.345 87 P CA 0.163 63.315 63.100 0.085 0.000 1.119 87 P CB -0.642 31.119 31.700 0.102 0.000 1.363 88 M N -0.790 118.787 119.600 -0.038 0.000 3.002 88 M HA 0.341 4.821 4.480 -0.000 0.000 0.398 88 M C -0.531 175.696 176.300 -0.122 0.000 1.366 88 M CA -0.267 54.896 55.300 -0.228 0.000 0.824 88 M CB 0.601 32.838 32.600 -0.606 0.000 1.414 88 M HN -0.207 nan 8.290 nan 0.000 0.501 89 D N 2.143 122.536 120.400 -0.012 0.000 2.110 89 D HA 0.180 4.820 4.640 -0.000 0.000 0.202 89 D C 0.511 176.818 176.300 0.012 0.000 0.975 89 D CA 1.796 55.793 54.000 -0.006 0.000 0.839 89 D CB 0.314 41.121 40.800 0.012 0.000 0.996 89 D HN 0.447 nan 8.370 nan 0.000 0.464 90 F N -0.171 119.805 119.950 0.044 0.000 2.577 90 F HA 0.744 5.271 4.527 -0.000 0.000 0.318 90 F C 0.639 176.469 175.800 0.050 0.000 1.065 90 F CA -1.079 56.942 58.000 0.035 0.000 0.929 90 F CB -0.026 38.985 39.000 0.019 0.000 1.237 90 F HN -0.078 nan 8.300 nan 0.000 0.468 91 E N 0.917 121.130 120.200 0.021 0.000 2.415 91 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 91 E C -0.221 176.361 176.600 -0.029 0.000 0.995 91 E CA 0.472 56.863 56.400 -0.015 0.000 0.915 91 E CB 0.463 30.152 29.700 -0.018 0.000 0.951 91 E HN 1.010 nan 8.360 nan 0.000 0.449 92 S N 1.387 117.046 115.700 -0.068 0.000 2.473 92 S HA 0.554 5.024 4.470 -0.000 0.000 0.307 92 S C 1.458 176.030 174.600 -0.046 0.000 1.094 92 S CA -0.052 58.113 58.200 -0.058 0.000 1.070 92 S CB 1.593 64.745 63.200 -0.081 0.000 1.019 92 S HN 0.831 nan 8.310 nan 0.000 0.480 93 K N 1.104 121.493 120.400 -0.019 0.000 2.365 93 K HA 0.026 4.346 4.320 -0.000 0.000 0.199 93 K C 0.375 176.978 176.600 0.006 0.000 1.045 93 K CA 1.320 57.606 56.287 -0.002 0.000 0.962 93 K CB -0.190 32.311 32.500 0.002 0.000 0.759 93 K HN 0.619 nan 8.250 nan 0.000 0.469 94 D N -0.712 119.684 120.400 -0.007 0.000 2.502 94 D HA 0.244 4.884 4.640 -0.000 0.000 0.301 94 D C -2.172 174.114 176.300 -0.024 0.000 1.202 94 D CA -2.328 51.673 54.000 0.001 0.000 0.878 94 D CB 1.418 42.220 40.800 0.003 0.000 1.062 94 D HN -0.007 nan 8.370 nan 0.000 0.499 95 P HA -0.128 nan 4.420 nan 0.000 0.215 95 P C 1.352 178.599 177.300 -0.088 0.000 1.153 95 P CA 0.814 63.828 63.100 -0.144 0.000 0.853 95 P CB 0.527 32.060 31.700 -0.277 0.000 0.788 96 E N -0.350 119.851 120.200 0.002 0.000 2.070 96 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 96 E C 1.804 178.408 176.600 0.007 0.000 1.004 96 E CA 1.119 57.534 56.400 0.025 0.000 0.805 96 E CB -0.686 29.052 29.700 0.064 0.000 0.744 96 E HN 0.344 nan 8.360 nan 0.000 0.451 97 N N 0.368 119.071 118.700 0.006 0.000 2.368 97 N HA -0.055 4.685 4.740 -0.000 0.000 0.176 97 N C 1.554 177.065 175.510 0.003 0.000 1.021 97 N CA 0.515 53.569 53.050 0.007 0.000 0.888 97 N CB 0.140 38.633 38.487 0.010 0.000 0.995 97 N HN 0.301 nan 8.380 nan 0.000 0.437 98 E N 0.143 120.337 120.200 -0.009 0.000 2.318 98 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 98 E C 1.264 177.861 176.600 -0.005 0.000 0.998 98 E CA 0.401 56.798 56.400 -0.005 0.000 0.859 98 E CB 0.705 30.398 29.700 -0.011 0.000 0.812 98 E HN 0.101 nan 8.360 nan 0.000 0.492 99 V N -0.037 119.854 119.914 -0.038 0.000 3.054 99 V HA -0.005 4.115 4.120 -0.000 0.000 0.227 99 V C 1.938 178.021 176.094 -0.018 0.000 1.252 99 V CA 0.105 62.384 62.300 -0.034 0.000 1.279 99 V CB -0.142 31.586 31.823 -0.158 0.000 1.118 99 V HN 0.060 nan 8.190 nan 0.000 0.504 100 I N 0.733 121.273 120.570 -0.051 0.000 2.163 100 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 100 I C 2.526 178.655 176.117 0.019 0.000 1.081 100 I CA 1.996 63.288 61.300 -0.014 0.000 1.353 100 I CB -0.306 37.689 38.000 -0.009 0.000 1.054 100 I HN 0.253 nan 8.210 nan 0.000 0.407 101 K N 1.093 121.503 120.400 0.016 0.000 2.001 101 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 101 K C -0.608 176.006 176.600 0.024 0.000 1.050 101 K CA 2.045 58.344 56.287 0.020 0.000 0.934 101 K CB -1.002 31.508 32.500 0.017 0.000 0.718 101 K HN 0.196 nan 8.250 nan 0.000 0.443 102 P HA -0.083 nan 4.420 nan 0.000 0.221 102 P C 0.920 178.258 177.300 0.063 0.000 1.150 102 P CA 1.350 64.479 63.100 0.047 0.000 0.800 102 P CB -0.050 31.685 31.700 0.059 0.000 0.787 103 T N 0.945 115.543 114.554 0.074 0.000 2.652 103 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 103 T C 2.004 176.743 174.700 0.065 0.000 1.039 103 T CA 1.412 63.574 62.100 0.103 0.000 1.153 103 T CB -0.809 68.132 68.868 0.122 0.000 0.863 103 T HN 0.072 nan 8.240 nan 0.000 0.428 104 I N 0.820 121.409 120.570 0.032 0.000 2.163 104 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 104 I C 2.726 178.806 176.117 -0.062 0.000 1.081 104 I CA 1.391 62.683 61.300 -0.014 0.000 1.353 104 I CB -0.404 37.594 38.000 -0.004 0.000 1.054 104 I HN 0.269 nan 8.210 nan 0.000 0.407 105 E N 0.777 120.952 120.200 -0.042 0.000 2.110 105 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 105 E C 2.301 178.849 176.600 -0.087 0.000 0.988 105 E CA 1.240 57.602 56.400 -0.063 0.000 0.804 105 E CB -0.337 29.347 29.700 -0.027 0.000 0.745 105 E HN 0.616 nan 8.360 nan 0.000 0.458 106 G N 1.130 109.900 108.800 -0.050 0.000 2.422 106 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 106 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 106 G C 1.549 176.310 174.900 -0.232 0.000 1.140 106 G CA 0.817 45.870 45.100 -0.078 0.000 0.775 106 G HN 0.125 nan 8.290 nan 0.000 0.545 107 M N 0.327 119.824 119.600 -0.172 0.000 2.086 107 M HA 0.104 4.584 4.480 -0.000 0.000 0.261 107 M C 2.296 178.354 176.300 -0.403 0.000 1.067 107 M CA 1.423 56.555 55.300 -0.279 0.000 1.116 107 M CB -0.412 32.032 32.600 -0.259 0.000 1.348 107 M HN 0.142 nan 8.290 nan 0.000 0.407 108 L N -0.737 120.267 121.223 -0.363 0.000 2.027 108 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 108 L C 2.554 179.141 176.870 -0.472 0.000 1.074 108 L CA 1.281 55.828 54.840 -0.490 0.000 0.745 108 L CB -1.551 40.271 42.059 -0.396 0.000 0.898 108 L HN 0.568 nan 8.230 nan 0.000 0.433 109 G N 0.338 108.952 108.800 -0.309 0.000 2.469 109 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 109 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 109 G C 1.581 176.338 174.900 -0.237 0.000 1.150 109 G CA 0.811 45.780 45.100 -0.218 0.000 0.763 109 G HN 0.298 nan 8.290 nan 0.000 0.561 110 I N 0.348 120.705 120.570 -0.356 0.000 2.315 110 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 110 I C 2.928 178.863 176.117 -0.302 0.000 1.117 110 I CA 0.921 61.983 61.300 -0.397 0.000 1.404 110 I CB -0.145 37.447 38.000 -0.681 0.000 1.071 110 I HN 0.209 nan 8.210 nan 0.000 0.419 111 M N 0.105 119.486 119.600 -0.364 0.000 2.132 111 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 111 M C 2.242 178.428 176.300 -0.189 0.000 1.065 111 M CA 1.768 56.882 55.300 -0.310 0.000 1.122 111 M CB -0.432 31.868 32.600 -0.500 0.000 1.365 111 M HN 0.092 nan 8.290 nan 0.000 0.411 112 K N 0.169 120.405 120.400 -0.273 0.000 2.002 112 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 112 K C 2.115 178.684 176.600 -0.051 0.000 1.048 112 K CA 1.763 57.989 56.287 -0.102 0.000 0.930 112 K CB -0.295 32.128 32.500 -0.129 0.000 0.714 112 K HN 0.156 nan 8.250 nan 0.000 0.438 113 S N 0.869 116.521 115.700 -0.080 0.000 2.380 113 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 113 S C 2.227 176.805 174.600 -0.037 0.000 1.043 113 S CA 1.416 59.590 58.200 -0.045 0.000 1.038 113 S CB -0.539 62.638 63.200 -0.037 0.000 0.872 113 S HN 0.380 nan 8.310 nan 0.000 0.456 114 C N 1.464 120.733 119.300 -0.051 0.000 2.429 114 C HA 0.015 4.475 4.460 -0.000 0.000 0.277 114 C C 3.015 178.008 174.990 0.006 0.000 1.262 114 C CA 0.331 59.335 59.018 -0.023 0.000 1.733 114 C CB -1.636 26.089 27.740 -0.025 0.000 2.010 114 C HN 0.686 nan 8.230 nan 0.000 0.483 115 A N 0.972 123.805 122.820 0.022 0.000 1.841 115 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 115 A C 2.437 180.035 177.584 0.024 0.000 1.199 115 A CA 2.383 54.444 52.037 0.040 0.000 0.621 115 A CB -1.377 17.670 19.000 0.078 0.000 0.835 115 A HN 0.617 nan 8.150 nan 0.000 0.445 116 A N -0.477 122.355 122.820 0.020 0.000 2.042 116 A HA 0.018 4.338 4.320 -0.000 0.000 0.222 116 A C 2.336 179.925 177.584 0.008 0.000 1.167 116 A CA 2.431 54.476 52.037 0.013 0.000 0.649 116 A CB -0.924 18.081 19.000 0.009 0.000 0.809 116 A HN 1.277 nan 8.150 nan 0.000 0.457 117 A N -2.470 120.353 122.820 0.004 0.000 2.119 117 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 117 A C 1.416 179.007 177.584 0.011 0.000 1.152 117 A CA 1.627 53.665 52.037 0.002 0.000 0.708 117 A CB -0.104 18.891 19.000 -0.008 0.000 0.805 117 A HN 0.370 nan 8.150 nan 0.000 0.460 118 K N -2.238 118.171 120.400 0.016 0.000 3.553 118 K HA -0.206 4.114 4.320 -0.000 0.000 0.280 118 K C 1.194 177.809 176.600 0.026 0.000 1.061 118 K CA 2.612 58.911 56.287 0.020 0.000 1.101 118 K CB -2.555 29.956 32.500 0.018 0.000 1.421 118 K HN 0.791 nan 8.250 nan 0.000 0.440 119 T N -2.796 111.775 114.554 0.029 0.000 3.040 119 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 119 T C 0.621 175.355 174.700 0.055 0.000 1.058 119 T CA 0.047 62.170 62.100 0.039 0.000 0.988 119 T CB 0.287 69.179 68.868 0.039 0.000 0.993 119 T HN -0.064 nan 8.240 nan 0.000 0.519 120 V N 4.205 124.150 119.914 0.052 0.000 2.405 120 V HA 0.258 4.377 4.120 -0.000 0.000 0.264 120 V C 1.774 177.915 176.094 0.079 0.000 1.048 120 V CA -0.593 61.750 62.300 0.072 0.000 0.966 120 V CB 0.476 32.329 31.823 0.051 0.000 1.015 120 V HN 0.548 nan 8.190 nan 0.000 0.477 121 R N 4.773 125.334 120.500 0.100 0.000 2.119 121 R HA 0.120 4.460 4.340 -0.000 0.000 0.222 121 R C 1.005 177.341 176.300 0.059 0.000 1.088 121 R CA 0.438 56.575 56.100 0.060 0.000 0.984 121 R CB 0.464 30.777 30.300 0.022 0.000 0.884 121 R HN 0.573 nan 8.270 nan 0.000 0.447 122 R N 0.338 120.910 120.500 0.121 0.000 2.566 122 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 122 R C -1.922 174.465 176.300 0.145 0.000 1.071 122 R CA -0.694 55.477 56.100 0.118 0.000 0.915 122 R CB 1.773 32.090 30.300 0.028 0.000 1.228 122 R HN 0.165 nan 8.270 nan 0.000 0.449 123 L N 5.136 126.432 121.223 0.122 0.000 2.296 123 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 123 L C -1.154 175.737 176.870 0.035 0.000 1.023 123 L CA -0.895 54.003 54.840 0.096 0.000 0.812 123 L CB 1.794 43.981 42.059 0.213 0.000 1.223 123 L HN 0.463 nan 8.230 nan 0.000 0.421 124 V N 5.712 125.560 119.914 -0.109 0.000 2.347 124 V HA 0.283 4.402 4.120 -0.000 0.000 0.280 124 V C -0.466 175.673 176.094 0.075 0.000 1.021 124 V CA -0.481 61.742 62.300 -0.128 0.000 0.847 124 V CB 1.413 33.088 31.823 -0.247 0.000 0.990 124 V HN 0.503 nan 8.190 nan 0.000 0.444 125 F N 3.964 123.816 119.950 -0.163 0.000 2.427 125 F HA 0.537 5.064 4.527 -0.001 0.000 0.346 125 F C 0.674 176.452 175.800 -0.037 0.000 1.120 125 F CA -0.415 57.569 58.000 -0.026 0.000 1.033 125 F CB 1.530 40.559 39.000 0.049 0.000 1.126 125 F HN 0.476 nan 8.300 nan 0.000 0.462 126 T N 5.340 119.588 114.554 -0.510 0.000 2.727 126 T HA 0.196 4.545 4.350 -0.000 0.000 0.295 126 T C 0.432 174.458 174.700 -1.122 0.000 0.915 126 T CA -0.057 61.739 62.100 -0.507 0.000 1.066 126 T CB 0.819 69.575 68.868 -0.186 0.000 0.891 126 T HN 0.668 nan 8.240 nan 0.000 0.516 127 S N 2.433 117.709 115.700 -0.707 0.000 2.337 127 S HA 0.734 5.204 4.470 -0.000 0.000 0.258 127 S C 0.192 174.687 174.600 -0.175 0.000 1.178 127 S CA -0.570 57.369 58.200 -0.435 0.000 1.023 127 S CB 0.823 64.012 63.200 -0.018 0.000 1.136 127 S HN 0.688 nan 8.310 nan 0.000 0.458 128 S N -1.493 114.199 115.700 -0.013 0.000 2.535 128 S HA 0.587 5.057 4.470 -0.000 0.000 0.272 128 S C 0.246 174.883 174.600 0.063 0.000 1.149 128 S CA 0.010 58.225 58.200 0.025 0.000 0.888 128 S CB 0.988 64.239 63.200 0.085 0.000 1.110 128 S HN 0.939 nan 8.310 nan 0.000 0.463 129 A N 2.840 125.675 122.820 0.025 0.000 2.131 129 A HA 0.130 4.450 4.320 -0.000 0.000 0.220 129 A C 1.903 179.515 177.584 0.047 0.000 1.158 129 A CA 1.877 53.950 52.037 0.060 0.000 0.665 129 A CB -1.153 17.661 19.000 -0.309 0.000 0.795 129 A HN 1.270 nan 8.150 nan 0.000 0.460 130 G N -0.679 108.152 108.800 0.053 0.000 2.679 130 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.212 130 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.212 130 G C 1.339 176.300 174.900 0.101 0.000 1.137 130 G CA 1.471 46.573 45.100 0.004 0.000 0.787 130 G HN 0.696 nan 8.290 nan 0.000 0.534 131 T N -2.822 111.823 114.554 0.151 0.000 3.107 131 T HA 0.281 4.630 4.350 -0.000 0.000 0.249 131 T C 1.653 176.414 174.700 0.101 0.000 1.096 131 T CA 0.614 62.847 62.100 0.221 0.000 1.012 131 T CB 0.576 69.619 68.868 0.290 0.000 0.977 131 T HN -0.010 nan 8.240 nan 0.000 0.527 132 V N 2.109 122.017 119.914 -0.010 0.000 2.948 132 V HA 0.216 4.335 4.120 -0.000 0.000 0.234 132 V C 1.841 177.814 176.094 -0.201 0.000 1.205 132 V CA 0.690 62.907 62.300 -0.139 0.000 1.234 132 V CB 0.151 31.843 31.823 -0.218 0.000 1.020 132 V HN 0.653 nan 8.190 nan 0.000 0.491 133 N N 0.239 118.756 118.700 -0.304 0.000 2.234 133 N HA 0.100 4.840 4.740 -0.000 0.000 0.227 133 N C -0.039 175.327 175.510 -0.240 0.000 1.151 133 N CA -0.143 52.563 53.050 -0.573 0.000 0.865 133 N CB 0.243 38.072 38.487 -1.098 0.000 1.066 133 N HN 0.294 nan 8.380 nan 0.000 0.515 134 I N 3.014 123.501 120.570 -0.139 0.000 2.260 134 I HA 0.177 4.346 4.170 -0.000 0.000 0.297 134 I C 0.292 176.527 176.117 0.197 0.000 1.143 134 I CA 0.182 61.452 61.300 -0.050 0.000 1.271 134 I CB -0.629 37.221 38.000 -0.249 0.000 1.461 134 I HN 0.301 nan 8.210 nan 0.000 0.530 135 Q N 3.714 123.583 119.800 0.114 0.000 2.534 135 Q HA 0.357 4.697 4.340 -0.000 0.000 0.290 135 Q C 0.020 175.653 176.000 -0.610 0.000 0.991 135 Q CA -0.709 55.004 55.803 -0.150 0.000 0.783 135 Q CB 1.948 30.669 28.738 -0.029 0.000 1.470 135 Q HN 0.398 nan 8.270 nan 0.000 0.406 136 E N 0.140 119.622 120.200 -1.197 0.000 2.106 136 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 136 E C -0.210 176.236 176.600 -0.258 0.000 0.984 136 E CA 1.025 56.873 56.400 -0.921 0.000 0.806 136 E CB 0.187 29.425 29.700 -0.770 0.000 0.750 136 E HN 0.601 nan 8.360 nan 0.000 0.458 137 H N 0.232 119.167 119.070 -0.226 0.000 2.467 137 H HA 0.186 4.742 4.556 -0.000 0.000 0.326 137 H C -0.951 174.370 175.328 -0.011 0.000 1.094 137 H CA -0.782 55.212 56.048 -0.090 0.000 1.253 137 H CB 0.784 30.501 29.762 -0.076 0.000 1.439 137 H HN -0.130 nan 8.280 nan 0.000 0.479 138 Q N 5.066 124.519 119.800 -0.579 0.000 2.303 138 Q HA 0.202 4.542 4.340 -0.000 0.000 0.257 138 Q C -0.134 175.576 176.000 -0.483 0.000 0.941 138 Q CA -0.506 55.130 55.803 -0.279 0.000 0.931 138 Q CB 1.620 30.303 28.738 -0.091 0.000 1.215 138 Q HN 0.702 nan 8.270 nan 0.000 0.437 139 L N 4.398 125.475 121.223 -0.243 0.000 2.483 139 L HA 0.014 4.354 4.340 -0.000 0.000 0.275 139 L C -1.167 175.573 176.870 -0.217 0.000 1.220 139 L CA -1.246 53.395 54.840 -0.332 0.000 0.833 139 L CB 0.018 41.634 42.059 -0.738 0.000 1.102 139 L HN 0.368 nan 8.230 nan 0.000 0.490 140 P HA -0.054 nan 4.420 nan 0.000 0.219 140 P C -0.360 176.908 177.300 -0.054 0.000 1.150 140 P CA 0.842 63.901 63.100 -0.068 0.000 0.814 140 P CB 0.327 31.997 31.700 -0.051 0.000 0.787 141 V N -1.242 118.575 119.914 -0.161 0.000 2.686 141 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 141 V C -0.978 174.906 176.094 -0.349 0.000 1.065 141 V CA -0.893 61.331 62.300 -0.127 0.000 0.894 141 V CB 1.833 33.602 31.823 -0.090 0.000 1.004 141 V HN -0.126 nan 8.190 nan 0.000 0.424 142 Y N 2.766 122.910 120.300 -0.260 0.000 2.420 142 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 142 Y C 0.180 175.849 175.900 -0.384 0.000 1.094 142 Y CA -0.467 57.370 58.100 -0.438 0.000 1.126 142 Y CB 1.893 39.812 38.460 -0.902 0.000 1.217 142 Y HN 0.903 nan 8.280 nan 0.000 0.462 143 D N -1.046 119.239 120.400 -0.192 0.000 2.798 143 D HA 0.242 4.881 4.640 -0.000 0.000 0.308 143 D C -0.001 176.184 176.300 -0.193 0.000 1.187 143 D CA -0.692 53.211 54.000 -0.163 0.000 1.033 143 D CB 0.534 41.262 40.800 -0.120 0.000 1.445 143 D HN 0.308 nan 8.370 nan 0.000 0.550 144 E N -0.714 119.377 120.200 -0.181 0.000 2.401 144 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 144 E C 1.623 178.072 176.600 -0.252 0.000 1.023 144 E CA 1.334 57.594 56.400 -0.234 0.000 0.859 144 E CB -0.304 29.259 29.700 -0.228 0.000 0.780 144 E HN 0.469 nan 8.360 nan 0.000 0.523 145 S N -1.024 114.574 115.700 -0.169 0.000 2.489 145 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 145 S C 0.977 175.542 174.600 -0.058 0.000 0.995 145 S CA -0.183 57.965 58.200 -0.087 0.000 0.934 145 S CB -0.295 62.876 63.200 -0.048 0.000 0.771 145 S HN 0.141 nan 8.310 nan 0.000 0.522 146 C N 1.581 120.794 119.300 -0.145 0.000 2.536 146 C HA 0.642 5.102 4.460 -0.000 0.000 0.396 146 C C -0.344 174.535 174.990 -0.186 0.000 1.279 146 C CA -0.926 58.065 59.018 -0.045 0.000 2.148 146 C CB -0.875 26.901 27.740 0.060 0.000 2.584 146 C HN 0.683 nan 8.230 nan 0.000 0.579 147 W N 0.884 122.228 121.300 0.072 0.000 3.138 147 W HA 0.439 5.099 4.660 -0.001 0.000 0.331 147 W C -0.011 176.561 176.519 0.089 0.000 1.166 147 W CA -0.295 57.100 57.345 0.083 0.000 1.212 147 W CB 1.267 30.778 29.460 0.085 0.000 1.399 147 W HN 0.586 nan 8.180 nan 0.000 0.514 148 S N 1.257 117.175 115.700 0.363 0.000 2.584 148 S HA -0.013 4.457 4.470 -0.000 0.000 0.270 148 S C -0.439 174.321 174.600 0.267 0.000 1.346 148 S CA -0.154 58.197 58.200 0.252 0.000 1.018 148 S CB 0.418 63.739 63.200 0.203 0.000 0.899 148 S HN 0.394 nan 8.310 nan 0.000 0.542 149 D N 1.551 122.100 120.400 0.250 0.000 2.428 149 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 149 D C 0.869 177.328 176.300 0.266 0.000 1.123 149 D CA -0.392 53.753 54.000 0.243 0.000 0.869 149 D CB 0.319 41.251 40.800 0.220 0.000 1.032 149 D HN 0.227 nan 8.370 nan 0.000 0.506 150 M N 1.856 121.581 119.600 0.208 0.000 2.213 150 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 150 M C 1.697 178.087 176.300 0.151 0.000 1.062 150 M CA 0.997 56.410 55.300 0.188 0.000 1.105 150 M CB -0.670 32.020 32.600 0.151 0.000 1.385 150 M HN 0.537 nan 8.290 nan 0.000 0.417 151 E N 0.105 120.390 120.200 0.141 0.000 2.106 151 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 151 E C 2.000 178.685 176.600 0.141 0.000 0.984 151 E CA 1.011 57.475 56.400 0.108 0.000 0.806 151 E CB -0.293 29.465 29.700 0.097 0.000 0.750 151 E HN 0.386 nan 8.360 nan 0.000 0.458 152 F N 1.598 121.578 119.950 0.051 0.000 2.069 152 F HA -0.236 4.291 4.527 0.001 0.000 0.298 152 F C 2.498 178.332 175.800 0.057 0.000 1.113 152 F CA 1.592 59.622 58.000 0.051 0.000 1.214 152 F CB -0.897 38.144 39.000 0.067 0.000 0.978 152 F HN 0.121 nan 8.300 nan 0.000 0.474 153 C N 1.114 120.391 119.300 -0.038 0.000 2.393 153 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 153 C C 2.849 177.731 174.990 -0.180 0.000 1.215 153 C CA 1.555 60.539 59.018 -0.056 0.000 1.743 153 C CB -1.357 26.532 27.740 0.250 0.000 2.044 153 C HN 0.464 nan 8.230 nan 0.000 0.464 154 R N 0.826 121.236 120.500 -0.151 0.000 2.092 154 R HA -0.060 4.279 4.340 -0.000 0.000 0.231 154 R C 2.380 178.477 176.300 -0.339 0.000 1.119 154 R CA 1.468 57.366 56.100 -0.336 0.000 0.970 154 R CB -0.471 29.732 30.300 -0.162 0.000 0.864 154 R HN 0.567 nan 8.270 nan 0.000 0.440 155 A N 1.086 123.783 122.820 -0.204 0.000 1.877 155 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 155 A C 2.187 179.637 177.584 -0.223 0.000 1.186 155 A CA 1.560 53.500 52.037 -0.161 0.000 0.620 155 A CB -0.165 18.811 19.000 -0.040 0.000 0.822 155 A HN 0.103 nan 8.150 nan 0.000 0.443 156 K N -1.113 119.097 120.400 -0.318 0.000 2.166 156 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 156 K C 0.459 176.882 176.600 -0.296 0.000 1.052 156 K CA 0.567 56.668 56.287 -0.309 0.000 0.969 156 K CB -0.291 31.905 32.500 -0.505 0.000 0.761 156 K HN 0.612 nan 8.250 nan 0.000 0.459 157 K N 0.892 121.044 120.400 -0.413 0.000 3.077 157 K HA -0.164 4.156 4.320 -0.000 0.000 0.264 157 K C 0.491 177.039 176.600 -0.087 0.000 1.008 157 K CA 0.816 56.796 56.287 -0.513 0.000 0.740 157 K CB -1.896 30.228 32.500 -0.628 0.000 1.273 157 K HN 0.491 nan 8.250 nan 0.000 0.477 158 M N -1.163 118.434 119.600 -0.005 0.000 2.198 158 M HA 0.060 4.540 4.480 -0.000 0.000 0.292 158 M C 0.373 176.762 176.300 0.150 0.000 1.150 158 M CA 0.908 56.256 55.300 0.079 0.000 1.168 158 M CB -0.859 31.808 32.600 0.111 0.000 1.388 158 M HN 0.060 nan 8.290 nan 0.000 0.447 159 T N 1.757 116.361 114.554 0.084 0.000 2.934 159 T HA 0.358 4.708 4.350 -0.000 0.000 0.306 159 T C 1.153 175.790 174.700 -0.105 0.000 1.042 159 T CA 1.272 63.374 62.100 0.003 0.000 1.145 159 T CB 0.068 68.916 68.868 -0.034 0.000 0.982 159 T HN 1.355 nan 8.240 nan 0.000 0.544 160 A N 2.369 125.025 122.820 -0.273 0.000 2.979 160 A HA -0.152 4.168 4.320 -0.000 0.000 0.260 160 A C 1.567 178.538 177.584 -1.022 0.000 1.282 160 A CA 1.525 53.216 52.037 -0.576 0.000 0.971 160 A CB -2.642 16.067 19.000 -0.487 0.000 1.124 160 A HN 1.106 nan 8.150 nan 0.000 0.826 161 W N 0.094 121.044 121.300 -0.583 0.000 2.325 161 W HA -0.305 4.353 4.660 -0.002 0.000 0.299 161 W C 1.853 178.195 176.519 -0.296 0.000 1.215 161 W CA 2.261 59.413 57.345 -0.321 0.000 1.244 161 W CB -1.268 28.113 29.460 -0.133 0.000 1.140 161 W HN 0.839 nan 8.180 nan 0.000 0.523 162 M N 0.246 118.863 119.600 -1.638 0.000 2.319 162 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 162 M C 1.397 177.239 176.300 -0.763 0.000 1.068 162 M CA 1.299 55.657 55.300 -1.569 0.000 1.118 162 M CB -2.292 29.239 32.600 -1.782 0.000 1.395 162 M HN 0.011 nan 8.290 nan 0.000 0.435 163 Y N 0.278 120.274 120.300 -0.508 0.000 2.365 163 Y HA 0.081 4.631 4.550 -0.000 0.000 0.293 163 Y C 2.045 177.924 175.900 -0.036 0.000 1.119 163 Y CA 0.558 58.498 58.100 -0.267 0.000 1.203 163 Y CB -1.055 37.231 38.460 -0.290 0.000 1.026 163 Y HN 0.045 nan 8.280 nan 0.000 0.549 164 F N -0.633 119.388 119.950 0.119 0.000 2.075 164 F HA -0.176 4.352 4.527 0.001 0.000 0.297 164 F C 2.430 178.333 175.800 0.172 0.000 1.113 164 F CA 0.594 58.687 58.000 0.155 0.000 1.218 164 F CB -1.516 37.583 39.000 0.166 0.000 0.984 164 F HN -0.189 nan 8.300 nan 0.000 0.472 165 V N 0.477 120.591 119.914 0.332 0.000 2.255 165 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 165 V C 2.611 178.820 176.094 0.192 0.000 1.051 165 V CA 2.257 64.716 62.300 0.264 0.000 1.018 165 V CB -1.281 30.717 31.823 0.292 0.000 0.641 165 V HN 0.528 nan 8.190 nan 0.000 0.445 166 S N -0.185 115.583 115.700 0.113 0.000 2.370 166 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 166 S C 1.972 176.691 174.600 0.198 0.000 1.033 166 S CA 1.277 59.548 58.200 0.119 0.000 1.011 166 S CB -0.381 62.859 63.200 0.066 0.000 0.852 166 S HN 0.478 nan 8.310 nan 0.000 0.457 167 K N 1.004 121.557 120.400 0.256 0.000 2.103 167 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 167 K C 2.382 179.214 176.600 0.387 0.000 1.052 167 K CA 1.430 57.919 56.287 0.335 0.000 0.945 167 K CB -1.269 31.417 32.500 0.310 0.000 0.722 167 K HN 0.505 nan 8.250 nan 0.000 0.443 168 T N 2.423 117.199 114.554 0.370 0.000 2.737 168 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 168 T C 2.059 176.946 174.700 0.311 0.000 1.038 168 T CA 0.980 63.344 62.100 0.440 0.000 1.144 168 T CB -0.186 68.925 68.868 0.406 0.000 0.866 168 T HN 0.076 nan 8.240 nan 0.000 0.434 169 L N 0.733 122.082 121.223 0.210 0.000 2.093 169 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 169 L C 3.042 179.969 176.870 0.096 0.000 1.085 169 L CA 1.026 55.938 54.840 0.120 0.000 0.755 169 L CB -0.693 41.427 42.059 0.101 0.000 0.904 169 L HN 0.240 nan 8.230 nan 0.000 0.435 170 A N -0.146 122.748 122.820 0.123 0.000 1.877 170 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 170 A C 2.293 179.869 177.584 -0.015 0.000 1.186 170 A CA 1.802 53.858 52.037 0.032 0.000 0.620 170 A CB -0.478 18.557 19.000 0.058 0.000 0.822 170 A HN 0.437 nan 8.150 nan 0.000 0.443 171 E N -0.577 119.740 120.200 0.195 0.000 2.106 171 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 171 E C 2.202 178.994 176.600 0.320 0.000 0.984 171 E CA 1.171 57.750 56.400 0.297 0.000 0.806 171 E CB -0.101 30.039 29.700 0.733 0.000 0.750 171 E HN 0.759 nan 8.360 nan 0.000 0.458 172 Q N -0.206 119.736 119.800 0.236 0.000 2.079 172 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 172 Q C 2.160 178.207 176.000 0.079 0.000 0.974 172 Q CA 1.256 57.106 55.803 0.078 0.000 0.840 172 Q CB -0.093 28.533 28.738 -0.186 0.000 0.898 172 Q HN 0.284 nan 8.270 nan 0.000 0.430 173 A N 1.081 123.912 122.820 0.018 0.000 1.908 173 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 173 A C 2.282 179.820 177.584 -0.076 0.000 1.181 173 A CA 1.669 53.693 52.037 -0.021 0.000 0.627 173 A CB -0.843 18.127 19.000 -0.050 0.000 0.818 173 A HN 0.415 nan 8.150 nan 0.000 0.445 174 A N -1.417 121.278 122.820 -0.209 0.000 1.902 174 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 174 A C 2.029 179.359 177.584 -0.423 0.000 1.181 174 A CA 1.366 53.094 52.037 -0.516 0.000 0.623 174 A CB -0.916 17.580 19.000 -0.841 0.000 0.818 174 A HN 0.769 nan 8.150 nan 0.000 0.443 175 W N -0.227 121.070 121.300 -0.005 0.000 2.381 175 W HA -0.091 4.569 4.660 -0.000 0.000 0.301 175 W C 2.431 178.971 176.519 0.035 0.000 1.205 175 W CA 1.399 58.811 57.345 0.112 0.000 1.285 175 W CB 0.012 29.603 29.460 0.218 0.000 1.133 175 W HN 0.280 nan 8.180 nan 0.000 0.521 176 K N -0.306 120.232 120.400 0.231 0.000 2.009 176 K HA -0.297 4.022 4.320 -0.000 0.000 0.210 176 K C 2.004 178.653 176.600 0.082 0.000 1.049 176 K CA 1.934 58.295 56.287 0.124 0.000 0.929 176 K CB -0.755 31.791 32.500 0.078 0.000 0.714 176 K HN 0.151 nan 8.250 nan 0.000 0.440 177 Y N 0.620 120.875 120.300 -0.076 0.000 2.224 177 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 177 Y C 1.978 177.805 175.900 -0.121 0.000 1.146 177 Y CA 1.427 59.455 58.100 -0.119 0.000 1.182 177 Y CB -0.300 38.043 38.460 -0.194 0.000 0.983 177 Y HN 0.211 nan 8.280 nan 0.000 0.524 178 A N -0.002 122.823 122.820 0.009 0.000 1.883 178 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 178 A C 2.262 179.882 177.584 0.060 0.000 1.186 178 A CA 2.346 54.389 52.037 0.010 0.000 0.624 178 A CB -0.826 18.214 19.000 0.068 0.000 0.822 178 A HN 0.348 nan 8.150 nan 0.000 0.444 179 K N -0.498 119.962 120.400 0.099 0.000 2.057 179 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 179 K C 1.900 178.487 176.600 -0.023 0.000 1.050 179 K CA 1.560 57.889 56.287 0.070 0.000 0.935 179 K CB -0.610 31.944 32.500 0.090 0.000 0.715 179 K HN 0.806 nan 8.250 nan 0.000 0.439 180 E N 0.389 120.533 120.200 -0.093 0.000 2.268 180 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 180 E C 1.004 177.477 176.600 -0.213 0.000 0.995 180 E CA 0.771 57.077 56.400 -0.156 0.000 0.836 180 E CB 0.046 29.624 29.700 -0.204 0.000 0.763 180 E HN 0.388 nan 8.360 nan 0.000 0.491 181 N N 0.738 119.283 118.700 -0.259 0.000 2.238 181 N HA 0.051 4.791 4.740 -0.000 0.000 0.235 181 N C -0.842 174.609 175.510 -0.099 0.000 1.209 181 N CA -0.049 52.861 53.050 -0.233 0.000 0.879 181 N CB 0.707 38.942 38.487 -0.419 0.000 1.136 181 N HN 0.047 nan 8.380 nan 0.000 0.517 182 N N 1.222 119.892 118.700 -0.051 0.000 2.714 182 N HA -0.192 4.548 4.740 -0.000 0.000 0.252 182 N C -0.481 175.047 175.510 0.031 0.000 1.014 182 N CA 0.814 53.867 53.050 0.005 0.000 0.735 182 N CB -1.509 36.978 38.487 -0.000 0.000 0.924 182 N HN 0.474 nan 8.380 nan 0.000 0.540 183 I N 0.410 121.009 120.570 0.048 0.000 2.365 183 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 183 I C 0.813 177.015 176.117 0.142 0.000 1.004 183 I CA -0.549 60.798 61.300 0.079 0.000 1.311 183 I CB 0.987 39.025 38.000 0.063 0.000 1.401 183 I HN -0.085 nan 8.210 nan 0.000 0.491 184 D N 6.897 127.377 120.400 0.134 0.000 2.348 184 D HA 0.056 4.696 4.640 -0.000 0.000 0.259 184 D C -1.079 175.361 176.300 0.233 0.000 1.296 184 D CA 0.210 54.309 54.000 0.165 0.000 0.931 184 D CB 0.093 40.951 40.800 0.098 0.000 1.067 184 D HN 0.125 nan 8.370 nan 0.000 0.503 185 F N 5.099 125.097 119.950 0.080 0.000 2.458 185 F HA 0.468 4.994 4.527 -0.000 0.000 0.336 185 F C -0.882 174.984 175.800 0.110 0.000 1.114 185 F CA -1.215 56.778 58.000 -0.012 0.000 0.987 185 F CB 0.857 39.737 39.000 -0.200 0.000 1.130 185 F HN 0.125 nan 8.300 nan 0.000 0.458 186 I N 4.257 124.545 120.570 -0.471 0.000 2.545 186 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 186 I C -0.335 175.438 176.117 -0.572 0.000 1.040 186 I CA -0.505 60.654 61.300 -0.236 0.000 1.068 186 I CB 1.956 39.937 38.000 -0.032 0.000 1.251 186 I HN 0.635 nan 8.210 nan 0.000 0.424 187 T N 4.343 118.787 114.554 -0.185 0.000 2.855 187 T HA 0.824 5.173 4.350 -0.000 0.000 0.281 187 T C -0.406 174.325 174.700 0.051 0.000 1.007 187 T CA -0.658 61.403 62.100 -0.064 0.000 1.009 187 T CB 1.902 70.875 68.868 0.175 0.000 0.983 187 T HN 0.344 nan 8.240 nan 0.000 0.455 188 I N 2.706 123.236 120.570 -0.065 0.000 2.436 188 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 188 I C -0.742 175.331 176.117 -0.073 0.000 1.010 188 I CA -1.162 60.080 61.300 -0.098 0.000 1.098 188 I CB 1.919 39.700 38.000 -0.366 0.000 1.266 188 I HN 0.601 nan 8.210 nan 0.000 0.434 189 I N 8.083 128.654 120.570 0.001 0.000 2.428 189 I HA 0.305 4.475 4.170 -0.000 0.000 0.279 189 I C -2.355 173.788 176.117 0.043 0.000 1.040 189 I CA -1.753 59.559 61.300 0.021 0.000 1.171 189 I CB 1.300 39.331 38.000 0.052 0.000 1.312 189 I HN 0.255 nan 8.210 nan 0.000 0.470 190 P HA 0.270 nan 4.420 nan 0.000 0.281 190 P C 0.028 177.287 177.300 -0.068 0.000 1.249 190 P CA -0.293 62.812 63.100 0.008 0.000 0.810 190 P CB 1.006 32.719 31.700 0.021 0.000 1.008 191 T N -0.342 114.134 114.554 -0.130 0.000 2.973 191 T HA 0.330 4.680 4.350 -0.000 0.000 0.308 191 T C 0.376 174.955 174.700 -0.200 0.000 1.177 191 T CA -0.724 61.186 62.100 -0.317 0.000 0.938 191 T CB -0.223 68.345 68.868 -0.499 0.000 1.791 191 T HN 0.198 nan 8.240 nan 0.000 0.581 192 L N 1.650 122.718 121.223 -0.257 0.000 2.477 192 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 192 L C -0.599 176.274 176.870 0.004 0.000 1.157 192 L CA 0.043 54.811 54.840 -0.120 0.000 0.889 192 L CB 0.096 42.079 42.059 -0.127 0.000 1.158 192 L HN 0.495 nan 8.230 nan 0.000 0.473 193 V N 6.291 126.216 119.914 0.017 0.000 2.406 193 V HA 0.454 4.574 4.120 -0.000 0.000 0.272 193 V C -0.126 175.991 176.094 0.038 0.000 1.043 193 V CA -0.547 61.793 62.300 0.067 0.000 0.915 193 V CB 1.278 33.183 31.823 0.137 0.000 0.988 193 V HN 0.509 nan 8.190 nan 0.000 0.466 194 V N 3.852 123.709 119.914 -0.094 0.000 2.638 194 V HA 1.031 5.151 4.120 -0.000 0.000 0.306 194 V C 0.397 176.214 176.094 -0.463 0.000 1.052 194 V CA 0.249 62.361 62.300 -0.313 0.000 0.885 194 V CB 1.367 32.839 31.823 -0.585 0.000 0.999 194 V HN 1.184 nan 8.190 nan 0.000 0.424 195 G N 5.002 113.571 108.800 -0.386 0.000 2.323 195 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 195 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 195 G C -3.495 171.287 174.900 -0.198 0.000 1.278 195 G CA -0.505 44.250 45.100 -0.575 0.000 0.860 195 G HN 0.541 nan 8.290 nan 0.000 0.504 196 P HA 0.659 nan 4.420 nan 0.000 0.275 196 P C -1.040 176.278 177.300 0.029 0.000 1.266 196 P CA -0.145 62.918 63.100 -0.061 0.000 0.793 196 P CB 0.755 32.425 31.700 -0.049 0.000 1.074 197 F N -2.299 117.697 119.950 0.076 0.000 2.779 197 F HA 0.502 5.029 4.527 0.000 0.000 0.316 197 F C 0.629 176.581 175.800 0.252 0.000 1.164 197 F CA -0.967 57.162 58.000 0.214 0.000 0.924 197 F CB 0.078 39.235 39.000 0.260 0.000 1.348 197 F HN 0.236 nan 8.300 nan 0.000 0.467 198 I N -0.372 120.424 120.570 0.376 0.000 4.139 198 I HA 0.257 4.427 4.170 -0.000 0.000 0.320 198 I C 0.660 176.706 176.117 -0.119 0.000 1.290 198 I CA -0.242 61.113 61.300 0.093 0.000 1.253 198 I CB 0.261 38.305 38.000 0.072 0.000 1.122 198 I HN 0.619 nan 8.210 nan 0.000 0.421 199 M N 1.800 121.259 119.600 -0.234 0.000 2.219 199 M HA 0.233 4.713 4.480 -0.000 0.000 0.307 199 M C 1.197 177.538 176.300 0.068 0.000 1.116 199 M CA 0.627 55.636 55.300 -0.485 0.000 1.181 199 M CB 0.237 32.686 32.600 -0.252 0.000 1.410 199 M HN 0.185 nan 8.290 nan 0.000 0.454 200 S N -0.512 115.247 115.700 0.099 0.000 2.470 200 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 200 S C 0.837 175.522 174.600 0.141 0.000 1.024 200 S CA 0.072 58.358 58.200 0.142 0.000 0.931 200 S CB -0.469 62.810 63.200 0.133 0.000 0.791 200 S HN 0.857 nan 8.310 nan 0.000 0.513 201 S N 1.691 117.448 115.700 0.095 0.000 2.645 201 S HA 0.599 5.069 4.470 -0.000 0.000 0.266 201 S C -0.220 174.352 174.600 -0.046 0.000 1.258 201 S CA -0.838 57.380 58.200 0.030 0.000 0.990 201 S CB 0.246 63.448 63.200 0.003 0.000 0.967 201 S HN 0.306 nan 8.310 nan 0.000 0.556 202 M N 1.904 121.432 119.600 -0.120 0.000 2.227 202 M HA 0.342 4.822 4.480 -0.000 0.000 0.349 202 M C -2.682 173.364 176.300 -0.424 0.000 1.443 202 M CA -1.784 53.352 55.300 -0.274 0.000 1.110 202 M CB -0.107 32.379 32.600 -0.190 0.000 1.773 202 M HN 0.315 nan 8.290 nan 0.000 0.463 203 P HA 0.113 nan 4.420 nan 0.000 0.264 203 P C -2.271 174.665 177.300 -0.606 0.000 1.193 203 P CA -0.841 61.773 63.100 -0.811 0.000 0.763 203 P CB 0.182 30.902 31.700 -1.633 0.000 0.810 204 P HA -0.255 nan 4.420 nan 0.000 0.216 204 P C 1.459 178.581 177.300 -0.297 0.000 1.154 204 P CA 1.945 64.875 63.100 -0.283 0.000 0.865 204 P CB -0.275 31.294 31.700 -0.217 0.000 0.789 205 S N -1.467 114.001 115.700 -0.387 0.000 2.481 205 S HA -0.042 4.427 4.470 -0.000 0.000 0.231 205 S C 1.855 176.238 174.600 -0.362 0.000 0.996 205 S CA 0.724 58.737 58.200 -0.311 0.000 0.942 205 S CB -1.359 61.681 63.200 -0.268 0.000 0.768 205 S HN 0.079 nan 8.310 nan 0.000 0.520 206 L N 0.452 121.358 121.223 -0.527 0.000 2.313 206 L HA 0.153 4.493 4.340 -0.000 0.000 0.214 206 L C 2.327 179.000 176.870 -0.329 0.000 1.119 206 L CA 0.660 55.235 54.840 -0.443 0.000 0.809 206 L CB -0.554 41.175 42.059 -0.551 0.000 0.933 206 L HN 0.330 nan 8.230 nan 0.000 0.449 207 I N -0.217 120.142 120.570 -0.352 0.000 2.226 207 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 207 I C 2.463 178.268 176.117 -0.519 0.000 1.100 207 I CA 1.513 62.568 61.300 -0.409 0.000 1.374 207 I CB -0.422 37.337 38.000 -0.402 0.000 1.057 207 I HN 0.234 nan 8.210 nan 0.000 0.413 208 T N 0.634 114.986 114.554 -0.338 0.000 2.732 208 T HA -0.062 4.288 4.350 -0.000 0.000 0.261 208 T C 2.126 176.840 174.700 0.024 0.000 1.040 208 T CA 1.299 63.351 62.100 -0.080 0.000 1.145 208 T CB -0.377 68.584 68.868 0.154 0.000 0.866 208 T HN 0.436 nan 8.240 nan 0.000 0.427 209 A N 1.439 124.267 122.820 0.015 0.000 1.917 209 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 209 A C 2.040 179.752 177.584 0.213 0.000 1.182 209 A CA 1.362 53.490 52.037 0.151 0.000 0.633 209 A CB -0.851 18.096 19.000 -0.089 0.000 0.819 209 A HN 0.516 nan 8.150 nan 0.000 0.448 210 L N 0.755 121.997 121.223 0.032 0.000 2.611 210 L HA 0.009 4.349 4.340 -0.000 0.000 0.229 210 L C 2.346 179.225 176.870 0.015 0.000 1.137 210 L CA 0.629 55.484 54.840 0.025 0.000 0.901 210 L CB -0.260 41.746 42.059 -0.089 0.000 1.098 210 L HN 0.568 nan 8.230 nan 0.000 0.456 211 S N 0.091 115.825 115.700 0.056 0.000 2.399 211 S HA -0.056 4.413 4.470 -0.000 0.000 0.231 211 S C -0.568 174.212 174.600 0.300 0.000 1.022 211 S CA 0.587 58.868 58.200 0.135 0.000 0.983 211 S CB -1.375 61.955 63.200 0.215 0.000 0.803 211 S HN 0.245 nan 8.310 nan 0.000 0.480 212 P HA 0.036 nan 4.420 nan 0.000 0.219 212 P C 1.255 178.668 177.300 0.187 0.000 1.146 212 P CA 0.882 64.138 63.100 0.259 0.000 0.808 212 P CB -0.136 31.648 31.700 0.141 0.000 0.779 213 I N -0.965 119.656 120.570 0.085 0.000 2.339 213 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 213 I C 2.215 178.351 176.117 0.032 0.000 1.096 213 I CA 1.892 63.188 61.300 -0.006 0.000 1.408 213 I CB -1.041 36.787 38.000 -0.287 0.000 1.092 213 I HN 0.044 nan 8.210 nan 0.000 0.423 214 T N -1.784 112.766 114.554 -0.007 0.000 3.067 214 T HA 0.136 4.486 4.350 -0.000 0.000 0.261 214 T C 1.603 176.299 174.700 -0.005 0.000 1.110 214 T CA 0.572 62.655 62.100 -0.028 0.000 1.113 214 T CB 0.039 68.867 68.868 -0.067 0.000 0.917 214 T HN 0.530 nan 8.240 nan 0.000 0.499 215 G N 1.800 110.650 108.800 0.082 0.000 2.176 215 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 215 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 215 G C -0.006 174.894 174.900 0.001 0.000 1.024 215 G CA 0.001 45.168 45.100 0.110 0.000 0.755 215 G HN 0.674 nan 8.290 nan 0.000 0.507 216 N N 0.983 119.667 118.700 -0.027 0.000 2.739 216 N HA 0.226 4.966 4.740 -0.000 0.000 0.266 216 N C 1.486 176.820 175.510 -0.293 0.000 1.168 216 N CA 0.101 53.100 53.050 -0.086 0.000 1.055 216 N CB 0.070 38.535 38.487 -0.035 0.000 1.393 216 N HN 0.619 nan 8.380 nan 0.000 0.514 217 E N 1.244 121.116 120.200 -0.547 0.000 2.267 217 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 217 E C 1.435 177.733 176.600 -0.504 0.000 0.998 217 E CA 0.914 56.685 56.400 -1.049 0.000 0.830 217 E CB 0.088 29.467 29.700 -0.535 0.000 0.751 217 E HN 0.640 nan 8.360 nan 0.000 0.491 218 A N 0.998 123.688 122.820 -0.217 0.000 2.131 218 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 218 A C 1.548 179.026 177.584 -0.178 0.000 1.158 218 A CA 1.198 53.150 52.037 -0.143 0.000 0.665 218 A CB -0.502 18.427 19.000 -0.119 0.000 0.795 218 A HN 0.333 nan 8.150 nan 0.000 0.460 219 H N -3.050 115.963 119.070 -0.095 0.000 2.575 219 H HA 0.056 4.612 4.556 -0.000 0.000 0.267 219 H C 1.078 176.502 175.328 0.160 0.000 0.966 219 H CA 0.279 56.344 56.048 0.028 0.000 1.165 219 H CB 0.152 29.933 29.762 0.033 0.000 1.433 219 H HN 0.547 nan 8.280 nan 0.000 0.544 220 Y N 1.810 122.198 120.300 0.146 0.000 2.256 220 Y HA -0.221 4.329 4.550 0.001 0.000 0.288 220 Y C 2.903 178.832 175.900 0.049 0.000 1.155 220 Y CA 1.065 59.217 58.100 0.087 0.000 1.203 220 Y CB -0.696 37.831 38.460 0.111 0.000 0.980 220 Y HN 0.239 nan 8.280 nan 0.000 0.530 221 S N -0.305 115.526 115.700 0.219 0.000 2.399 221 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 221 S C 1.984 176.648 174.600 0.105 0.000 1.022 221 S CA 0.937 59.223 58.200 0.142 0.000 0.983 221 S CB -0.620 62.655 63.200 0.125 0.000 0.803 221 S HN 0.276 nan 8.310 nan 0.000 0.480 222 I N 2.532 123.170 120.570 0.113 0.000 2.361 222 I HA -0.054 4.116 4.170 -0.000 0.000 0.251 222 I C 2.081 178.207 176.117 0.016 0.000 1.133 222 I CA 1.278 62.622 61.300 0.073 0.000 1.413 222 I CB -0.791 37.268 38.000 0.098 0.000 1.073 222 I HN 0.586 nan 8.210 nan 0.000 0.424 223 I N -3.082 117.520 120.570 0.054 0.000 3.976 223 I HA 0.180 4.350 4.170 -0.000 0.000 0.337 223 I C 2.218 178.319 176.117 -0.027 0.000 1.359 223 I CA -0.056 61.261 61.300 0.028 0.000 1.098 223 I CB -0.260 37.816 38.000 0.126 0.000 1.027 223 I HN -0.091 nan 8.210 nan 0.000 0.394 224 R N 1.903 122.387 120.500 -0.025 0.000 2.083 224 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 224 R C 0.385 176.658 176.300 -0.044 0.000 1.137 224 R CA 1.626 57.694 56.100 -0.054 0.000 0.951 224 R CB 0.102 30.406 30.300 0.007 0.000 0.851 224 R HN 0.528 nan 8.270 nan 0.000 0.434 225 Q N -0.386 119.398 119.800 -0.026 0.000 2.401 225 Q HA 0.357 4.697 4.340 -0.000 0.000 0.260 225 Q C -1.077 174.883 176.000 -0.067 0.000 1.034 225 Q CA -0.591 55.199 55.803 -0.021 0.000 0.737 225 Q CB 2.197 30.934 28.738 -0.002 0.000 1.227 225 Q HN 0.322 nan 8.270 nan 0.000 0.488 226 G N 1.805 110.562 108.800 -0.073 0.000 2.417 226 G HA2 0.605 4.565 3.960 -0.000 0.000 0.334 226 G HA3 0.605 4.565 3.960 -0.000 0.000 0.334 226 G C -0.875 173.754 174.900 -0.453 0.000 1.150 226 G CA -0.285 44.642 45.100 -0.288 0.000 0.923 226 G HN 0.373 nan 8.290 nan 0.000 0.485 227 Q N -0.522 118.738 119.800 -0.899 0.000 2.359 227 Q HA 0.685 5.025 4.340 -0.000 0.000 0.274 227 Q C -1.464 173.844 176.000 -1.154 0.000 1.074 227 Q CA -0.366 54.987 55.803 -0.749 0.000 0.810 227 Q CB 2.824 31.205 28.738 -0.594 0.000 1.342 227 Q HN 0.509 nan 8.270 nan 0.000 0.427 228 F N -0.156 119.791 119.950 -0.005 0.000 2.601 228 F HA 0.798 5.325 4.527 -0.000 0.000 0.309 228 F C -0.864 174.982 175.800 0.077 0.000 1.089 228 F CA -1.176 56.850 58.000 0.044 0.000 0.940 228 F CB 1.783 40.862 39.000 0.132 0.000 1.273 228 F HN 0.317 nan 8.300 nan 0.000 0.450 229 V N 1.686 121.750 119.914 0.249 0.000 2.808 229 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 229 V C -1.041 175.169 176.094 0.193 0.000 1.099 229 V CA -0.489 61.963 62.300 0.253 0.000 0.920 229 V CB 1.784 33.748 31.823 0.235 0.000 1.014 229 V HN 0.862 nan 8.190 nan 0.000 0.425 230 H N 5.004 124.171 119.070 0.162 0.000 2.886 230 H HA 0.098 4.654 4.556 0.000 0.000 0.329 230 H C 0.829 176.098 175.328 -0.098 0.000 1.044 230 H CA 0.622 56.662 56.048 -0.013 0.000 1.456 230 H CB 1.726 31.479 29.762 -0.015 0.000 1.464 230 H HN 0.752 nan 8.280 nan 0.000 0.573 231 L N 4.689 125.673 121.223 -0.398 0.000 2.021 231 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 231 L C 1.913 178.593 176.870 -0.317 0.000 1.074 231 L CA 2.546 57.097 54.840 -0.482 0.000 0.760 231 L CB -0.735 40.727 42.059 -0.995 0.000 0.889 231 L HN 0.757 nan 8.230 nan 0.000 0.433 232 D N -1.367 118.961 120.400 -0.120 0.000 2.149 232 D HA -0.183 4.456 4.640 -0.000 0.000 0.201 232 D C 1.780 178.267 176.300 0.311 0.000 0.972 232 D CA 1.125 55.212 54.000 0.144 0.000 0.835 232 D CB -0.063 40.880 40.800 0.237 0.000 0.966 232 D HN 0.402 nan 8.370 nan 0.000 0.476 233 D N -0.168 120.471 120.400 0.399 0.000 2.116 233 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 233 D C 2.130 178.634 176.300 0.340 0.000 0.998 233 D CA 0.635 54.923 54.000 0.481 0.000 0.836 233 D CB -0.383 40.813 40.800 0.660 0.000 0.951 233 D HN 0.233 nan 8.370 nan 0.000 0.449 234 L N 0.668 122.037 121.223 0.243 0.000 2.012 234 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 234 L C 2.397 179.405 176.870 0.230 0.000 1.073 234 L CA 1.637 56.583 54.840 0.177 0.000 0.748 234 L CB -0.574 41.557 42.059 0.119 0.000 0.891 234 L HN 0.072 nan 8.230 nan 0.000 0.431 235 C N -0.285 119.098 119.300 0.139 0.000 2.440 235 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 235 C C 2.488 177.585 174.990 0.179 0.000 1.295 235 C CA 1.096 60.169 59.018 0.091 0.000 1.738 235 C CB -1.599 26.204 27.740 0.106 0.000 1.987 235 C HN 0.649 nan 8.230 nan 0.000 0.492 236 N N 1.247 120.092 118.700 0.242 0.000 2.104 236 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 236 N C 1.895 177.566 175.510 0.267 0.000 1.024 236 N CA 1.322 54.552 53.050 0.300 0.000 0.853 236 N CB -0.213 38.505 38.487 0.385 0.000 1.008 236 N HN 0.530 nan 8.380 nan 0.000 0.424 237 A N 0.930 123.743 122.820 -0.010 0.000 1.933 237 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 237 A C 1.657 179.186 177.584 -0.090 0.000 1.175 237 A CA 1.479 53.236 52.037 -0.467 0.000 0.628 237 A CB -0.793 17.701 19.000 -0.842 0.000 0.814 237 A HN 0.327 nan 8.150 nan 0.000 0.444 238 H N -0.190 118.876 119.070 -0.007 0.000 2.352 238 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 238 H C 1.924 177.438 175.328 0.310 0.000 1.097 238 H CA 2.015 58.151 56.048 0.146 0.000 1.311 238 H CB -0.200 29.636 29.762 0.122 0.000 1.377 238 H HN 0.491 nan 8.280 nan 0.000 0.504 239 I N -0.865 119.913 120.570 0.348 0.000 2.133 239 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 239 I C 2.017 178.345 176.117 0.353 0.000 1.074 239 I CA 1.296 62.798 61.300 0.337 0.000 1.342 239 I CB -0.485 37.631 38.000 0.193 0.000 1.053 239 I HN 0.217 nan 8.210 nan 0.000 0.404 240 Y N 1.850 122.255 120.300 0.174 0.000 2.096 240 Y HA -0.337 4.213 4.550 -0.000 0.000 0.276 240 Y C 2.364 178.285 175.900 0.035 0.000 1.209 240 Y CA 1.977 60.146 58.100 0.116 0.000 1.137 240 Y CB -0.374 38.162 38.460 0.126 0.000 0.956 240 Y HN 0.053 nan 8.280 nan 0.000 0.506 241 L N -1.607 119.687 121.223 0.118 0.000 2.156 241 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 241 L C 2.264 179.125 176.870 -0.016 0.000 1.095 241 L CA 1.025 55.831 54.840 -0.058 0.000 0.770 241 L CB -0.627 41.330 42.059 -0.170 0.000 0.914 241 L HN 0.310 nan 8.230 nan 0.000 0.439 242 F N 1.243 121.182 119.950 -0.019 0.000 2.102 242 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 242 F C 2.321 178.108 175.800 -0.023 0.000 1.105 242 F CA 1.720 59.695 58.000 -0.041 0.000 1.239 242 F CB -0.070 38.955 39.000 0.043 0.000 0.991 242 F HN 0.038 nan 8.300 nan 0.000 0.474 243 E N -0.387 119.744 120.200 -0.115 0.000 2.112 243 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 243 E C 0.477 176.917 176.600 -0.267 0.000 0.979 243 E CA 0.255 56.528 56.400 -0.213 0.000 0.814 243 E CB -0.340 29.365 29.700 0.009 0.000 0.762 243 E HN 0.157 nan 8.360 nan 0.000 0.460 244 N N 2.105 120.610 118.700 -0.325 0.000 2.416 244 N HA -0.026 4.714 4.740 -0.000 0.000 0.271 244 N C -1.714 173.674 175.510 -0.204 0.000 1.245 244 N CA -1.103 51.740 53.050 -0.344 0.000 0.940 244 N CB 1.010 39.164 38.487 -0.556 0.000 1.175 244 N HN -0.037 nan 8.380 nan 0.000 0.483 245 P HA -0.047 nan 4.420 nan 0.000 0.229 245 P C 0.594 177.865 177.300 -0.047 0.000 1.160 245 P CA 0.664 63.703 63.100 -0.102 0.000 0.777 245 P CB 0.368 32.018 31.700 -0.085 0.000 0.814 246 K N -0.459 119.921 120.400 -0.033 0.000 2.459 246 K HA 0.309 4.629 4.320 -0.000 0.000 0.193 246 K C 1.373 178.016 176.600 0.072 0.000 1.030 246 K CA 0.397 56.697 56.287 0.022 0.000 1.026 246 K CB -0.951 31.570 32.500 0.034 0.000 0.809 246 K HN 0.313 nan 8.250 nan 0.000 0.504 247 A N 2.702 125.551 122.820 0.049 0.000 2.520 247 A HA 0.339 4.659 4.320 -0.000 0.000 0.245 247 A C 0.227 177.943 177.584 0.219 0.000 1.072 247 A CA -0.058 52.068 52.037 0.149 0.000 0.761 247 A CB -0.146 18.852 19.000 -0.004 0.000 1.004 247 A HN 0.547 nan 8.150 nan 0.000 0.499 248 E N 1.918 122.318 120.200 0.334 0.000 2.331 248 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 248 E C 0.277 176.972 176.600 0.158 0.000 0.895 248 E CA -0.227 56.304 56.400 0.219 0.000 0.753 248 E CB 0.787 30.553 29.700 0.111 0.000 1.216 248 E HN 1.996 nan 8.360 nan 0.000 0.434 249 G N 2.004 110.922 108.800 0.196 0.000 2.552 249 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 249 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 249 G C -0.617 174.396 174.900 0.189 0.000 1.234 249 G CA -0.014 45.105 45.100 0.032 0.000 0.944 249 G HN 0.702 nan 8.290 nan 0.000 0.568 250 R N -0.758 119.711 120.500 -0.053 0.000 2.500 250 R HA 0.624 4.964 4.340 -0.000 0.000 0.277 250 R C -1.227 174.914 176.300 -0.265 0.000 1.026 250 R CA -0.320 55.805 56.100 0.042 0.000 1.058 250 R CB 0.961 31.258 30.300 -0.004 0.000 1.078 250 R HN 0.466 nan 8.270 nan 0.000 0.509 251 Y N 1.020 121.332 120.300 0.020 0.000 2.354 251 Y HA 0.328 4.878 4.550 -0.000 0.000 0.330 251 Y C 0.049 175.945 175.900 -0.007 0.000 1.011 251 Y CA -0.707 57.390 58.100 -0.006 0.000 1.099 251 Y CB 1.378 39.822 38.460 -0.028 0.000 1.179 251 Y HN 0.366 nan 8.280 nan 0.000 0.442 252 I N 3.137 123.791 120.570 0.141 0.000 2.556 252 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 252 I C -0.152 176.088 176.117 0.206 0.000 1.114 252 I CA 0.211 61.610 61.300 0.164 0.000 1.418 252 I CB 0.434 38.529 38.000 0.158 0.000 1.394 252 I HN 0.614 nan 8.210 nan 0.000 0.552 253 C N 6.260 125.673 119.300 0.188 0.000 2.437 253 C HA 0.592 5.052 4.460 -0.000 0.000 0.307 253 C C -0.096 175.043 174.990 0.250 0.000 1.093 253 C CA -0.078 59.094 59.018 0.256 0.000 1.463 253 C CB -0.269 27.542 27.740 0.118 0.000 1.926 253 C HN 0.787 nan 8.230 nan 0.000 0.420 254 S N 2.348 118.186 115.700 0.231 0.000 2.603 254 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 254 S C 0.469 174.931 174.600 -0.230 0.000 1.168 254 S CA 0.158 58.386 58.200 0.045 0.000 0.963 254 S CB 1.501 64.729 63.200 0.047 0.000 1.078 254 S HN 1.006 nan 8.310 nan 0.000 0.477 255 S N 2.906 118.440 115.700 -0.276 0.000 2.520 255 S HA 0.389 4.859 4.470 -0.000 0.000 0.219 255 S C 0.078 174.395 174.600 -0.472 0.000 1.028 255 S CA 0.072 57.917 58.200 -0.592 0.000 0.921 255 S CB -0.092 62.789 63.200 -0.531 0.000 0.844 255 S HN 0.771 nan 8.310 nan 0.000 0.495 256 H N 1.407 120.484 119.070 0.011 0.000 2.961 256 H HA 0.668 5.224 4.556 -0.000 0.000 0.371 256 H C -1.529 173.911 175.328 0.186 0.000 1.190 256 H CA -0.710 55.410 56.048 0.120 0.000 1.138 256 H CB 1.649 31.520 29.762 0.182 0.000 1.816 256 H HN 0.350 nan 8.280 nan 0.000 0.551 257 D N 0.907 121.463 120.400 0.259 0.000 2.756 257 D HA 0.561 5.201 4.640 -0.000 0.000 0.226 257 D C -0.673 175.755 176.300 0.214 0.000 1.186 257 D CA -0.691 53.433 54.000 0.206 0.000 0.845 257 D CB 2.080 42.937 40.800 0.096 0.000 1.610 257 D HN 0.758 nan 8.370 nan 0.000 0.465 258 C N -0.544 118.887 119.300 0.219 0.000 3.275 258 C HA 0.630 5.090 4.460 -0.000 0.000 0.345 258 C C -0.120 174.931 174.990 0.100 0.000 1.257 258 C CA -1.183 57.914 59.018 0.131 0.000 1.203 258 C CB -0.221 27.575 27.740 0.094 0.000 1.492 258 C HN 0.834 nan 8.230 nan 0.000 0.484 259 I N 0.504 121.092 120.570 0.031 0.000 2.823 259 I HA 0.348 4.517 4.170 -0.000 0.000 0.290 259 I C 1.476 177.548 176.117 -0.074 0.000 1.091 259 I CA -0.522 60.769 61.300 -0.016 0.000 1.365 259 I CB 0.572 38.558 38.000 -0.023 0.000 1.427 259 I HN 0.921 nan 8.210 nan 0.000 0.583 260 I N 2.154 122.622 120.570 -0.171 0.000 2.315 260 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 260 I C 2.113 177.999 176.117 -0.384 0.000 1.125 260 I CA 1.618 62.694 61.300 -0.373 0.000 1.392 260 I CB 0.028 37.620 38.000 -0.679 0.000 1.065 260 I HN 0.692 nan 8.210 nan 0.000 0.424 261 L N 0.079 121.176 121.223 -0.210 0.000 2.046 261 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 261 L C 2.080 178.922 176.870 -0.046 0.000 1.077 261 L CA 1.441 56.252 54.840 -0.048 0.000 0.747 261 L CB -0.958 41.113 42.059 0.020 0.000 0.896 261 L HN 0.239 nan 8.230 nan 0.000 0.432 262 D N 0.028 120.390 120.400 -0.064 0.000 2.144 262 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 262 D C 2.028 178.254 176.300 -0.123 0.000 0.978 262 D CA 0.858 54.819 54.000 -0.065 0.000 0.833 262 D CB -0.130 40.647 40.800 -0.039 0.000 0.961 262 D HN 0.093 nan 8.370 nan 0.000 0.470 263 L N 0.927 122.045 121.223 -0.174 0.000 1.994 263 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 263 L C 2.107 178.835 176.870 -0.238 0.000 1.071 263 L CA 1.794 56.456 54.840 -0.297 0.000 0.745 263 L CB -0.925 40.940 42.059 -0.324 0.000 0.892 263 L HN -0.003 nan 8.230 nan 0.000 0.431 264 A N -0.508 122.228 122.820 -0.142 0.000 1.908 264 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 264 A C 2.434 180.021 177.584 0.005 0.000 1.181 264 A CA 2.119 54.155 52.037 -0.003 0.000 0.627 264 A CB -0.691 18.432 19.000 0.205 0.000 0.818 264 A HN 0.543 nan 8.150 nan 0.000 0.445 265 K N -0.638 119.754 120.400 -0.014 0.000 1.991 265 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 265 K C 2.185 178.758 176.600 -0.045 0.000 1.049 265 K CA 2.004 58.281 56.287 -0.016 0.000 0.932 265 K CB -0.336 32.152 32.500 -0.020 0.000 0.717 265 K HN 0.508 nan 8.250 nan 0.000 0.441 266 M N 0.857 120.402 119.600 -0.093 0.000 2.082 266 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 266 M C 1.857 178.102 176.300 -0.091 0.000 1.069 266 M CA 1.782 57.011 55.300 -0.118 0.000 1.102 266 M CB -0.165 32.317 32.600 -0.196 0.000 1.336 266 M HN 0.271 nan 8.290 nan 0.000 0.404 267 L N -0.620 120.561 121.223 -0.071 0.000 2.141 267 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 267 L C 2.629 179.583 176.870 0.140 0.000 1.094 267 L CA 0.974 55.859 54.840 0.075 0.000 0.763 267 L CB -0.669 41.434 42.059 0.073 0.000 0.908 267 L HN 0.341 nan 8.230 nan 0.000 0.437 268 R N 0.114 120.660 120.500 0.077 0.000 2.096 268 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 268 R C 2.135 178.449 176.300 0.023 0.000 1.127 268 R CA 1.264 57.410 56.100 0.077 0.000 0.968 268 R CB -0.131 30.201 30.300 0.055 0.000 0.861 268 R HN 0.472 nan 8.270 nan 0.000 0.440 269 E N 0.525 120.710 120.200 -0.025 0.000 2.028 269 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 269 E C 1.886 178.408 176.600 -0.131 0.000 0.988 269 E CA 1.161 57.522 56.400 -0.065 0.000 0.799 269 E CB 0.106 29.764 29.700 -0.070 0.000 0.755 269 E HN 0.260 nan 8.360 nan 0.000 0.447 270 K N -0.145 120.122 120.400 -0.222 0.000 2.148 270 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 270 K C 0.165 176.395 176.600 -0.618 0.000 1.050 270 K CA 0.887 56.870 56.287 -0.506 0.000 0.942 270 K CB 0.128 32.134 32.500 -0.824 0.000 0.724 270 K HN 0.151 nan 8.250 nan 0.000 0.446 271 Y N 0.215 120.513 120.300 -0.003 0.000 2.511 271 Y HA 0.196 4.746 4.550 0.000 0.000 0.356 271 Y C -1.990 173.877 175.900 -0.056 0.000 1.002 271 Y CA -2.607 55.471 58.100 -0.038 0.000 1.127 271 Y CB 0.822 39.334 38.460 0.086 0.000 1.137 271 Y HN -0.011 nan 8.280 nan 0.000 0.652 272 P HA -0.224 nan 4.420 nan 0.000 0.219 272 P C 1.094 178.383 177.300 -0.020 0.000 1.146 272 P CA 1.539 64.645 63.100 0.010 0.000 0.808 272 P CB 0.427 32.116 31.700 -0.019 0.000 0.779 273 E N -0.823 119.307 120.200 -0.117 0.000 2.409 273 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 273 E C -0.020 176.413 176.600 -0.278 0.000 1.024 273 E CA 0.708 56.970 56.400 -0.229 0.000 0.861 273 E CB -0.685 28.808 29.700 -0.345 0.000 0.788 273 E HN 0.277 nan 8.360 nan 0.000 0.521 274 Y N 0.993 121.268 120.300 -0.042 0.000 2.534 274 Y HA 0.355 4.905 4.550 0.000 0.000 0.329 274 Y C 0.237 176.225 175.900 0.148 0.000 1.154 274 Y CA -1.746 56.298 58.100 -0.093 0.000 1.192 274 Y CB 0.972 39.338 38.460 -0.157 0.000 1.275 274 Y HN -0.148 nan 8.280 nan 0.000 0.491 275 N N 1.780 120.823 118.700 0.572 0.000 2.918 275 N HA 0.362 5.102 4.740 -0.000 0.000 0.247 275 N C -1.301 174.343 175.510 0.224 0.000 1.117 275 N CA -0.111 53.123 53.050 0.306 0.000 1.005 275 N CB 0.150 38.770 38.487 0.221 0.000 1.297 275 N HN 0.357 nan 8.380 nan 0.000 0.513 276 I N 2.484 123.168 120.570 0.190 0.000 2.325 276 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 276 I C -1.824 174.332 176.117 0.065 0.000 1.019 276 I CA -2.096 59.293 61.300 0.148 0.000 1.302 276 I CB 0.725 38.825 38.000 0.166 0.000 1.401 276 I HN 0.160 nan 8.210 nan 0.000 0.485 277 P HA 0.022 nan 4.420 nan 0.000 0.268 277 P C 0.679 177.872 177.300 -0.178 0.000 1.208 277 P CA -0.125 62.860 63.100 -0.192 0.000 0.777 277 P CB 0.453 31.856 31.700 -0.494 0.000 0.875 278 T N -2.673 111.781 114.554 -0.166 0.000 3.044 278 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 278 T C 0.311 174.956 174.700 -0.092 0.000 1.081 278 T CA 0.200 62.258 62.100 -0.070 0.000 1.040 278 T CB -0.004 68.845 68.868 -0.032 0.000 0.962 278 T HN 0.405 nan 8.240 nan 0.000 0.506 279 E N -0.280 119.744 120.200 -0.293 0.000 2.367 279 E HA 0.632 4.981 4.350 -0.000 0.000 0.273 279 E C -1.897 174.363 176.600 -0.568 0.000 0.903 279 E CA -0.951 55.319 56.400 -0.216 0.000 0.764 279 E CB 2.083 31.716 29.700 -0.112 0.000 1.252 279 E HN 0.221 nan 8.360 nan 0.000 0.446 280 F N 0.293 120.228 119.950 -0.025 0.000 2.562 280 F HA 0.240 4.766 4.527 -0.001 0.000 0.319 280 F C 0.019 175.832 175.800 0.022 0.000 1.154 280 F CA -0.949 57.037 58.000 -0.022 0.000 0.931 280 F CB 1.967 40.903 39.000 -0.107 0.000 1.198 280 F HN 0.037 nan 8.300 nan 0.000 0.444 281 K N 1.800 122.304 120.400 0.174 0.000 2.453 281 K HA 0.418 4.738 4.320 -0.000 0.000 0.280 281 K C 0.883 177.571 176.600 0.146 0.000 1.045 281 K CA 0.940 57.305 56.287 0.130 0.000 1.059 281 K CB 0.045 32.613 32.500 0.112 0.000 0.901 281 K HN 1.304 nan 8.250 nan 0.000 0.475 282 G N 1.675 110.541 108.800 0.110 0.000 2.141 282 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 282 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 282 G C -0.253 174.700 174.900 0.090 0.000 0.984 282 G CA -0.020 45.137 45.100 0.095 0.000 0.660 282 G HN 0.961 nan 8.290 nan 0.000 0.525 283 V N 1.383 121.357 119.914 0.101 0.000 2.525 283 V HA 0.641 4.760 4.120 -0.000 0.000 0.299 283 V C -0.281 175.858 176.094 0.075 0.000 1.034 283 V CA -0.234 62.114 62.300 0.080 0.000 0.863 283 V CB 1.824 33.693 31.823 0.077 0.000 0.999 283 V HN 0.578 nan 8.190 nan 0.000 0.423 284 D N 2.642 123.073 120.400 0.052 0.000 2.450 284 D HA 0.608 5.248 4.640 -0.000 0.000 0.238 284 D C 0.949 177.270 176.300 0.035 0.000 1.020 284 D CA 0.005 54.033 54.000 0.045 0.000 1.010 284 D CB 1.653 42.476 40.800 0.038 0.000 1.342 284 D HN 0.392 nan 8.370 nan 0.000 0.530 285 E N 0.102 120.320 120.200 0.031 0.000 2.333 285 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 285 E C 1.070 177.682 176.600 0.019 0.000 1.007 285 E CA 1.173 57.587 56.400 0.024 0.000 0.845 285 E CB -0.931 28.782 29.700 0.022 0.000 0.766 285 E HN 0.492 nan 8.360 nan 0.000 0.507 286 N N -0.334 118.378 118.700 0.021 0.000 2.398 286 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 286 N C 0.370 175.892 175.510 0.019 0.000 1.122 286 N CA -0.142 52.919 53.050 0.019 0.000 0.866 286 N CB 0.025 38.523 38.487 0.019 0.000 0.970 286 N HN 0.378 nan 8.380 nan 0.000 0.462 287 L N 2.198 123.433 121.223 0.020 0.000 2.559 287 L HA 0.008 4.348 4.340 -0.000 0.000 0.274 287 L C 0.762 177.641 176.870 0.015 0.000 1.205 287 L CA 0.150 55.001 54.840 0.018 0.000 0.907 287 L CB 0.174 42.243 42.059 0.017 0.000 1.153 287 L HN -0.069 nan 8.230 nan 0.000 0.490 288 K N 3.485 123.894 120.400 0.014 0.000 2.451 288 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 288 K C -0.001 176.610 176.600 0.018 0.000 1.020 288 K CA -0.014 56.281 56.287 0.014 0.000 1.008 288 K CB 0.520 33.024 32.500 0.007 0.000 0.917 288 K HN 0.783 nan 8.250 nan 0.000 0.478 289 S N 2.448 118.163 115.700 0.024 0.000 2.592 289 S HA 0.214 4.684 4.470 -0.000 0.000 0.271 289 S C -0.651 173.977 174.600 0.048 0.000 1.326 289 S CA -0.773 57.448 58.200 0.036 0.000 1.024 289 S CB 0.731 63.957 63.200 0.043 0.000 0.921 289 S HN 0.351 nan 8.310 nan 0.000 0.527 290 V N 4.435 124.392 119.914 0.072 0.000 2.378 290 V HA 0.378 4.498 4.120 -0.000 0.000 0.288 290 V C 0.195 176.395 176.094 0.176 0.000 1.016 290 V CA -0.949 61.429 62.300 0.130 0.000 0.840 290 V CB 0.772 32.696 31.823 0.169 0.000 0.994 290 V HN 1.033 nan 8.190 nan 0.000 0.431 291 C N 6.471 125.877 119.300 0.178 0.000 2.365 291 C HA 0.727 5.187 4.460 -0.000 0.000 0.351 291 C C -0.420 174.763 174.990 0.322 0.000 1.240 291 C CA -0.493 58.639 59.018 0.191 0.000 2.062 291 C CB -0.065 27.730 27.740 0.093 0.000 2.387 291 C HN 0.660 nan 8.230 nan 0.000 0.537 292 F N 3.856 123.824 119.950 0.029 0.000 2.415 292 F HA 0.415 4.942 4.527 -0.000 0.000 0.348 292 F C 0.782 176.592 175.800 0.016 0.000 1.119 292 F CA 0.023 58.046 58.000 0.038 0.000 1.069 292 F CB 1.703 40.695 39.000 -0.013 0.000 1.124 292 F HN 0.660 nan 8.300 nan 0.000 0.472 293 S N 1.985 117.751 115.700 0.109 0.000 2.452 293 S HA 0.260 4.730 4.470 -0.000 0.000 0.284 293 S C 0.518 175.178 174.600 0.100 0.000 1.171 293 S CA -0.465 57.777 58.200 0.070 0.000 1.064 293 S CB 0.563 63.772 63.200 0.015 0.000 0.967 293 S HN 0.573 nan 8.310 nan 0.000 0.484 294 S N 4.465 120.243 115.700 0.130 0.000 2.614 294 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 294 S C 1.507 176.237 174.600 0.218 0.000 0.952 294 S CA -0.349 57.983 58.200 0.221 0.000 0.949 294 S CB -0.002 63.417 63.200 0.365 0.000 0.786 294 S HN 0.830 nan 8.310 nan 0.000 0.478 295 K N 2.520 123.001 120.400 0.136 0.000 2.057 295 K HA -0.077 4.242 4.320 -0.000 0.000 0.207 295 K C 2.095 178.773 176.600 0.130 0.000 1.049 295 K CA 1.219 57.577 56.287 0.118 0.000 0.931 295 K CB -0.065 32.474 32.500 0.066 0.000 0.714 295 K HN 0.182 nan 8.250 nan 0.000 0.440 296 K N 0.476 120.943 120.400 0.111 0.000 2.063 296 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 296 K C 2.118 178.900 176.600 0.303 0.000 1.048 296 K CA 1.461 57.824 56.287 0.126 0.000 0.928 296 K CB -0.124 32.365 32.500 -0.019 0.000 0.713 296 K HN 0.161 nan 8.250 nan 0.000 0.442 297 L N 0.900 122.332 121.223 0.349 0.000 2.044 297 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 297 L C 2.346 179.325 176.870 0.182 0.000 1.075 297 L CA 2.397 57.407 54.840 0.284 0.000 0.747 297 L CB -0.859 41.292 42.059 0.153 0.000 0.903 297 L HN 0.379 nan 8.230 nan 0.000 0.435 298 T N -4.312 110.374 114.554 0.219 0.000 2.867 298 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 298 T C 1.657 176.439 174.700 0.136 0.000 1.057 298 T CA 1.133 63.344 62.100 0.185 0.000 1.136 298 T CB -0.646 68.359 68.868 0.228 0.000 0.874 298 T HN 0.272 nan 8.240 nan 0.000 0.466 299 D N 1.378 121.865 120.400 0.145 0.000 2.149 299 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 299 D C 2.010 178.396 176.300 0.142 0.000 0.990 299 D CA 0.626 54.701 54.000 0.124 0.000 0.839 299 D CB -0.381 40.487 40.800 0.114 0.000 0.948 299 D HN 0.364 nan 8.370 nan 0.000 0.460 300 L N -0.917 120.421 121.223 0.192 0.000 2.191 300 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 300 L C 1.761 178.783 176.870 0.253 0.000 1.103 300 L CA 1.337 56.318 54.840 0.235 0.000 0.769 300 L CB -0.075 42.178 42.059 0.323 0.000 0.908 300 L HN 0.284 nan 8.230 nan 0.000 0.438 301 G N -1.624 107.278 108.800 0.170 0.000 2.485 301 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.181 301 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.181 301 G C 0.103 174.954 174.900 -0.082 0.000 0.999 301 G CA -0.441 44.726 45.100 0.113 0.000 0.721 301 G HN 0.086 nan 8.290 nan 0.000 0.486 302 F N 2.799 122.456 119.950 -0.489 0.000 2.572 302 F HA 0.518 5.045 4.527 -0.000 0.000 0.370 302 F C 0.458 176.015 175.800 -0.405 0.000 1.103 302 F CA 0.336 57.880 58.000 -0.760 0.000 1.286 302 F CB 0.590 39.023 39.000 -0.945 0.000 1.105 302 F HN 0.142 nan 8.300 nan 0.000 0.583 303 E N 5.845 125.331 120.200 -1.191 0.000 2.199 303 E HA 0.216 4.565 4.350 -0.000 0.000 0.265 303 E C -1.235 174.757 176.600 -1.013 0.000 0.882 303 E CA -0.806 55.148 56.400 -0.743 0.000 0.759 303 E CB 1.444 30.894 29.700 -0.417 0.000 1.148 303 E HN 0.398 nan 8.360 nan 0.000 0.412 304 F N 2.355 122.091 119.950 -0.358 0.000 2.484 304 F HA 0.110 4.637 4.527 -0.000 0.000 0.360 304 F C 1.674 177.370 175.800 -0.172 0.000 1.101 304 F CA 0.043 57.974 58.000 -0.115 0.000 1.251 304 F CB 0.702 39.769 39.000 0.112 0.000 1.132 304 F HN 0.274 nan 8.300 nan 0.000 0.570 305 K N 2.260 122.637 120.400 -0.039 0.000 2.313 305 K HA 0.100 4.420 4.320 -0.000 0.000 0.197 305 K C -0.340 176.036 176.600 -0.373 0.000 1.061 305 K CA 0.519 56.608 56.287 -0.330 0.000 0.980 305 K CB 0.148 32.267 32.500 -0.636 0.000 0.888 305 K HN 0.442 nan 8.250 nan 0.000 0.502 306 Y N 0.929 121.282 120.300 0.088 0.000 2.453 306 Y HA 0.206 4.756 4.550 0.000 0.000 0.326 306 Y C 1.091 177.096 175.900 0.175 0.000 1.186 306 Y CA -0.885 57.248 58.100 0.055 0.000 1.200 306 Y CB 1.224 39.610 38.460 -0.122 0.000 1.247 306 Y HN -0.122 nan 8.280 nan 0.000 0.482 307 S N 0.704 116.564 115.700 0.267 0.000 2.747 307 S HA 0.311 4.781 4.470 -0.000 0.000 0.300 307 S C 0.507 175.022 174.600 -0.142 0.000 1.121 307 S CA -0.722 57.526 58.200 0.080 0.000 0.995 307 S CB 1.128 64.377 63.200 0.083 0.000 1.113 307 S HN 0.711 nan 8.310 nan 0.000 0.547 308 L N 0.852 121.772 121.223 -0.504 0.000 2.093 308 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 308 L C 2.254 179.116 176.870 -0.015 0.000 1.085 308 L CA 1.967 56.598 54.840 -0.348 0.000 0.755 308 L CB -1.019 40.765 42.059 -0.459 0.000 0.904 308 L HN 0.820 nan 8.230 nan 0.000 0.435 309 E N 0.002 120.184 120.200 -0.029 0.000 2.051 309 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 309 E C 1.905 178.575 176.600 0.118 0.000 0.991 309 E CA 1.465 57.887 56.400 0.037 0.000 0.799 309 E CB -0.453 29.248 29.700 0.002 0.000 0.748 309 E HN 0.485 nan 8.360 nan 0.000 0.449 310 D N 0.046 120.526 120.400 0.133 0.000 2.106 310 D HA -0.197 4.442 4.640 -0.000 0.000 0.191 310 D C 1.954 178.368 176.300 0.191 0.000 0.997 310 D CA 1.261 55.381 54.000 0.200 0.000 0.834 310 D CB -0.315 40.672 40.800 0.312 0.000 0.956 310 D HN 0.192 nan 8.370 nan 0.000 0.448 311 M N -0.594 119.110 119.600 0.173 0.000 2.073 311 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 311 M C 2.238 178.417 176.300 -0.202 0.000 1.070 311 M CA 1.511 56.745 55.300 -0.110 0.000 1.103 311 M CB -0.464 32.046 32.600 -0.150 0.000 1.321 311 M HN -0.015 nan 8.290 nan 0.000 0.405 312 F N -0.018 119.894 119.950 -0.063 0.000 2.206 312 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 312 F C 3.023 178.870 175.800 0.079 0.000 1.090 312 F CA 1.805 59.794 58.000 -0.018 0.000 1.323 312 F CB -1.130 37.852 39.000 -0.030 0.000 1.028 312 F HN 0.274 nan 8.300 nan 0.000 0.492 313 T N -1.025 113.679 114.554 0.250 0.000 2.746 313 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 313 T C 2.391 177.174 174.700 0.138 0.000 1.039 313 T CA 1.660 63.905 62.100 0.242 0.000 1.142 313 T CB -0.992 67.983 68.868 0.178 0.000 0.866 313 T HN 0.282 nan 8.240 nan 0.000 0.444 314 G N 0.750 109.592 108.800 0.070 0.000 2.418 314 G HA2 0.032 3.992 3.960 -0.000 0.000 0.217 314 G HA3 0.032 3.992 3.960 -0.000 0.000 0.217 314 G C 1.998 176.890 174.900 -0.014 0.000 1.158 314 G CA 1.050 46.160 45.100 0.016 0.000 0.771 314 G HN 0.766 nan 8.290 nan 0.000 0.545 315 A N 0.127 122.914 122.820 -0.056 0.000 1.877 315 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 315 A C 2.626 180.225 177.584 0.025 0.000 1.186 315 A CA 1.984 54.008 52.037 -0.021 0.000 0.620 315 A CB -0.747 18.134 19.000 -0.199 0.000 0.822 315 A HN 0.273 nan 8.150 nan 0.000 0.443 316 V N 0.728 120.647 119.914 0.009 0.000 2.343 316 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 316 V C 2.123 178.220 176.094 0.006 0.000 1.051 316 V CA 2.293 64.576 62.300 -0.028 0.000 1.036 316 V CB -0.853 30.879 31.823 -0.153 0.000 0.654 316 V HN 0.501 nan 8.190 nan 0.000 0.451 317 D N -0.149 120.275 120.400 0.040 0.000 2.144 317 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 317 D C 2.280 178.562 176.300 -0.029 0.000 0.978 317 D CA 1.712 55.728 54.000 0.027 0.000 0.833 317 D CB -0.376 40.452 40.800 0.046 0.000 0.961 317 D HN 0.411 nan 8.370 nan 0.000 0.470 318 T N 0.080 114.587 114.554 -0.078 0.000 2.737 318 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 318 T C 2.283 176.885 174.700 -0.163 0.000 1.038 318 T CA 0.788 62.741 62.100 -0.244 0.000 1.144 318 T CB -0.548 67.973 68.868 -0.578 0.000 0.866 318 T HN 0.214 nan 8.240 nan 0.000 0.434 319 C N 1.410 120.723 119.300 0.020 0.000 2.413 319 C HA -0.049 4.411 4.460 -0.000 0.000 0.276 319 C C 2.916 177.924 174.990 0.029 0.000 1.236 319 C CA 0.564 59.642 59.018 0.099 0.000 1.735 319 C CB -0.964 26.823 27.740 0.079 0.000 2.031 319 C HN 0.546 nan 8.230 nan 0.000 0.474 320 R N 1.085 121.592 120.500 0.012 0.000 2.097 320 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 320 R C 2.446 178.747 176.300 0.002 0.000 1.135 320 R CA 1.865 57.975 56.100 0.016 0.000 0.934 320 R CB -0.777 29.536 30.300 0.022 0.000 0.846 320 R HN 0.545 nan 8.270 nan 0.000 0.431 321 A N 1.552 124.361 122.820 -0.018 0.000 1.958 321 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 321 A C 1.703 179.270 177.584 -0.028 0.000 1.178 321 A CA 1.719 53.739 52.037 -0.028 0.000 0.642 321 A CB -0.325 18.643 19.000 -0.053 0.000 0.816 321 A HN 0.292 nan 8.150 nan 0.000 0.453 322 K N -1.489 118.891 120.400 -0.033 0.000 2.404 322 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 322 K C 0.948 177.560 176.600 0.019 0.000 1.023 322 K CA 0.410 56.693 56.287 -0.007 0.000 1.094 322 K CB -0.025 32.474 32.500 -0.001 0.000 0.841 322 K HN 0.664 nan 8.250 nan 0.000 0.523 323 G N 1.765 110.576 108.800 0.018 0.000 2.179 323 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 323 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 323 G C 0.569 175.485 174.900 0.027 0.000 1.010 323 G CA 0.128 45.242 45.100 0.023 0.000 0.736 323 G HN 0.302 nan 8.290 nan 0.000 0.513 324 L N -1.353 119.891 121.223 0.035 0.000 2.446 324 L HA 0.440 4.780 4.340 -0.000 0.000 0.219 324 L C 1.316 178.189 176.870 0.005 0.000 1.116 324 L CA 0.403 55.260 54.840 0.028 0.000 0.844 324 L CB 0.161 42.258 42.059 0.064 0.000 0.970 324 L HN 0.258 nan 8.230 nan 0.000 0.457 325 L N 0.760 121.987 121.223 0.008 0.000 2.408 325 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 325 L C -2.220 174.673 176.870 0.039 0.000 0.986 325 L CA -1.756 53.080 54.840 -0.008 0.000 0.820 325 L CB 2.893 44.925 42.059 -0.046 0.000 1.303 325 L HN -0.207 nan 8.230 nan 0.000 0.411 326 P HA 0.172 nan 4.420 nan 0.000 0.272 326 P C -2.389 174.998 177.300 0.146 0.000 1.240 326 P CA -1.073 62.092 63.100 0.108 0.000 0.791 326 P CB 0.191 31.982 31.700 0.151 0.000 0.978 327 P HA -0.047 nan 4.420 nan 0.000 0.225 327 P C 0.301 177.548 177.300 -0.088 0.000 1.156 327 P CA 0.994 64.108 63.100 0.024 0.000 0.787 327 P CB 0.190 31.889 31.700 -0.002 0.000 0.802 328 S N -2.438 113.252 115.700 -0.017 0.000 2.636 328 S HA 0.388 4.858 4.470 -0.000 0.000 0.266 328 S C -0.983 173.642 174.600 0.041 0.000 1.147 328 S CA -0.961 57.131 58.200 -0.181 0.000 0.815 328 S CB 1.097 64.199 63.200 -0.163 0.000 1.119 328 S HN 0.118 nan 8.310 nan 0.000 0.470 329 H N -0.294 118.872 119.070 0.160 0.000 2.630 329 H HA 0.770 5.326 4.556 0.000 0.000 0.343 329 H C 0.867 176.232 175.328 0.063 0.000 1.232 329 H CA -0.532 55.594 56.048 0.129 0.000 1.294 329 H CB 0.650 30.509 29.762 0.162 0.000 1.746 329 H HN 1.029 nan 8.280 nan 0.000 0.593 330 E N 0.000 120.315 120.200 0.191 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 330 E CA 0.000 56.459 56.400 0.099 0.000 0.976 330 E CB 0.000 29.739 29.700 0.066 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440