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 1n8b_1_C DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKMLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDMWTHMM GTVKVLPSML DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGMcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS MTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLMRHS DATA SEQUENCE GEMIYMENRP PIIMAMDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.242 176.117 0.208 0.000 1.063 7 I CA 0.000 61.336 61.300 0.060 0.000 1.566 7 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 8 Y N 3.042 123.342 120.300 -0.000 0.000 2.326 8 Y HA 0.442 4.993 4.550 0.002 0.000 0.333 8 Y C 0.290 176.190 175.900 -0.001 0.000 1.240 8 Y CA -0.281 57.819 58.100 -0.002 0.000 1.365 8 Y CB 0.791 39.250 38.460 -0.003 0.000 1.289 8 Y HN 0.085 nan 8.280 nan 0.000 0.548 9 R N 1.700 122.281 120.500 0.135 0.000 2.810 9 R HA 0.523 4.864 4.340 0.001 0.000 0.280 9 R C -1.446 174.869 176.300 0.026 0.000 1.517 9 R CA -0.384 55.758 56.100 0.070 0.000 1.063 9 R CB 1.402 31.732 30.300 0.050 0.000 1.275 9 R HN 0.710 nan 8.270 nan 0.000 0.464 10 A N 2.739 125.576 122.820 0.029 0.000 2.435 10 A HA 0.939 5.260 4.320 0.001 0.000 0.296 10 A C -1.013 176.577 177.584 0.009 0.000 1.147 10 A CA -0.759 51.278 52.037 0.000 0.000 0.775 10 A CB 1.269 20.261 19.000 -0.014 0.000 1.340 10 A HN 0.582 nan 8.150 nan 0.000 0.427 11 I N -1.793 118.775 120.570 -0.003 0.000 2.731 11 I HA 0.530 4.700 4.170 0.001 0.000 0.289 11 I C -0.322 175.793 176.117 -0.002 0.000 1.399 11 I CA -0.885 60.421 61.300 0.011 0.000 1.048 11 I CB 0.942 38.957 38.000 0.026 0.000 1.345 11 I HN 0.805 nan 8.210 nan 0.000 0.425 12 V N 2.083 122.001 119.914 0.007 0.000 2.740 12 V HA 0.712 4.833 4.120 0.001 0.000 0.303 12 V C 0.802 176.947 176.094 0.085 0.000 1.054 12 V CA 0.721 63.019 62.300 -0.004 0.000 1.106 12 V CB 0.620 32.483 31.823 0.066 0.000 0.957 12 V HN 1.101 nan 8.190 nan 0.000 0.486 13 T N 1.219 115.834 114.554 0.102 0.000 2.852 13 T HA 0.352 4.702 4.350 0.001 0.000 0.281 13 T C 1.312 176.125 174.700 0.188 0.000 0.993 13 T CA 0.094 62.269 62.100 0.125 0.000 0.933 13 T CB 1.066 69.992 68.868 0.096 0.000 1.187 13 T HN 1.451 nan 8.240 nan 0.000 0.559 14 S N -0.321 115.473 115.700 0.156 0.000 2.515 14 S HA -0.010 4.460 4.470 0.001 0.000 0.231 14 S C 1.485 176.200 174.600 0.191 0.000 0.987 14 S CA -0.071 58.224 58.200 0.158 0.000 0.936 14 S CB -0.432 62.841 63.200 0.121 0.000 0.766 14 S HN 0.580 nan 8.310 nan 0.000 0.528 15 K N 1.154 121.697 120.400 0.239 0.000 2.228 15 K HA 0.190 4.511 4.320 0.001 0.000 0.202 15 K C 1.432 178.258 176.600 0.375 0.000 1.051 15 K CA 0.485 56.977 56.287 0.341 0.000 0.960 15 K CB -1.009 31.692 32.500 0.335 0.000 0.743 15 K HN 0.590 nan 8.250 nan 0.000 0.458 16 F N 2.414 122.453 119.950 0.150 0.000 2.202 16 F HA -0.250 4.278 4.527 0.001 0.000 0.301 16 F C 2.045 177.922 175.800 0.128 0.000 1.082 16 F CA 1.129 59.209 58.000 0.135 0.000 1.313 16 F CB 0.245 39.309 39.000 0.107 0.000 1.024 16 F HN 0.004 nan 8.300 nan 0.000 0.495 17 R N -0.715 119.829 120.500 0.073 0.000 2.090 17 R HA -0.092 4.249 4.340 0.001 0.000 0.228 17 R C 2.010 178.258 176.300 -0.086 0.000 1.110 17 R CA 1.753 57.833 56.100 -0.032 0.000 0.973 17 R CB -0.976 29.357 30.300 0.055 0.000 0.869 17 R HN 0.213 nan 8.270 nan 0.000 0.440 18 T N 1.070 115.572 114.554 -0.087 0.000 2.777 18 T HA -0.153 4.198 4.350 0.001 0.000 0.266 18 T C 1.629 176.178 174.700 -0.252 0.000 1.040 18 T CA 1.495 63.422 62.100 -0.289 0.000 1.141 18 T CB -0.160 68.348 68.868 -0.601 0.000 0.868 18 T HN 0.224 nan 8.240 nan 0.000 0.444 19 E N 1.331 121.523 120.200 -0.013 0.000 2.130 19 E HA -0.152 4.199 4.350 0.001 0.000 0.196 19 E C 2.080 178.666 176.600 -0.023 0.000 0.998 19 E CA 1.465 57.937 56.400 0.120 0.000 0.806 19 E CB -0.064 29.818 29.700 0.303 0.000 0.738 19 E HN 0.433 nan 8.360 nan 0.000 0.459 20 K N -0.455 119.853 120.400 -0.153 0.000 2.062 20 K HA -0.080 4.241 4.320 0.001 0.000 0.205 20 K C 2.309 178.661 176.600 -0.414 0.000 1.051 20 K CA 1.296 57.508 56.287 -0.126 0.000 0.941 20 K CB -0.252 32.249 32.500 0.000 0.000 0.719 20 K HN 0.236 nan 8.250 nan 0.000 0.440 21 M N 0.983 120.054 119.600 -0.882 0.000 2.082 21 M HA -0.234 4.247 4.480 0.001 0.000 0.258 21 M C 2.170 178.291 176.300 -0.298 0.000 1.071 21 M CA 1.560 56.132 55.300 -1.214 0.000 1.103 21 M CB -0.166 32.020 32.600 -0.689 0.000 1.307 21 M HN 0.120 nan 8.290 nan 0.000 0.409 22 L N 1.088 122.254 121.223 -0.095 0.000 1.990 22 L HA -0.276 4.065 4.340 0.001 0.000 0.213 22 L C 1.746 178.617 176.870 0.002 0.000 1.072 22 L CA 2.277 57.151 54.840 0.056 0.000 0.755 22 L CB -1.183 40.922 42.059 0.076 0.000 0.889 22 L HN 0.454 nan 8.230 nan 0.000 0.432 23 N N -1.838 116.870 118.700 0.013 0.000 2.205 23 N HA -0.260 4.481 4.740 0.001 0.000 0.186 23 N C 1.812 177.349 175.510 0.046 0.000 1.015 23 N CA 1.344 54.414 53.050 0.033 0.000 0.862 23 N CB -0.283 38.253 38.487 0.081 0.000 0.986 23 N HN 0.371 nan 8.380 nan 0.000 0.429 24 F N 0.752 120.681 119.950 -0.034 0.000 2.084 24 F HA -0.206 4.322 4.527 0.002 0.000 0.296 24 F C 2.344 178.117 175.800 -0.045 0.000 1.111 24 F CA 1.140 59.182 58.000 0.071 0.000 1.224 24 F CB -0.478 38.702 39.000 0.300 0.000 0.991 24 F HN -0.003 nan 8.300 nan 0.000 0.471 25 Y N 1.651 121.855 120.300 -0.160 0.000 2.181 25 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 25 Y C 2.132 177.715 175.900 -0.527 0.000 1.146 25 Y CA 2.112 59.904 58.100 -0.515 0.000 1.164 25 Y CB -0.951 36.826 38.460 -1.137 0.000 0.982 25 Y HN 0.084 nan 8.280 nan 0.000 0.515 26 N N -0.186 118.168 118.700 -0.577 0.000 2.550 26 N HA -0.100 4.641 4.740 0.001 0.000 0.186 26 N C 1.881 177.142 175.510 -0.415 0.000 1.110 26 N CA 1.091 53.810 53.050 -0.551 0.000 0.912 26 N CB -0.347 37.967 38.487 -0.288 0.000 0.968 26 N HN 0.551 nan 8.380 nan 0.000 0.448 27 S N -0.045 115.431 115.700 -0.373 0.000 2.470 27 S HA 0.096 4.567 4.470 0.001 0.000 0.225 27 S C 0.913 175.318 174.600 -0.325 0.000 1.006 27 S CA -0.158 57.871 58.200 -0.286 0.000 0.934 27 S CB -0.195 62.862 63.200 -0.238 0.000 0.778 27 S HN 0.135 nan 8.310 nan 0.000 0.517 28 I N 2.945 123.246 120.570 -0.448 0.000 2.578 28 I HA 0.461 4.631 4.170 0.001 0.000 0.286 28 I C 0.989 176.916 176.117 -0.316 0.000 1.126 28 I CA 0.181 61.245 61.300 -0.394 0.000 1.380 28 I CB -0.137 37.590 38.000 -0.455 0.000 1.408 28 I HN 0.463 nan 8.210 nan 0.000 0.532 29 G N 3.881 112.550 108.800 -0.220 0.000 2.561 29 G HA2 0.485 4.445 3.960 0.001 0.000 0.310 29 G HA3 0.485 4.445 3.960 0.001 0.000 0.310 29 G C -1.441 173.394 174.900 -0.107 0.000 1.292 29 G CA -0.456 44.544 45.100 -0.167 0.000 0.811 29 G HN 0.431 nan 8.290 nan 0.000 0.482 30 S N -1.318 114.335 115.700 -0.077 0.000 2.718 30 S HA 0.896 5.367 4.470 0.001 0.000 0.300 30 S C 0.357 174.938 174.600 -0.032 0.000 1.117 30 S CA 0.278 58.455 58.200 -0.039 0.000 1.002 30 S CB 1.275 64.460 63.200 -0.025 0.000 1.092 30 S HN 2.427 nan 8.310 nan 0.000 0.542 31 G N 1.475 110.268 108.800 -0.011 0.000 2.712 31 G HA2 -0.045 3.916 3.960 0.001 0.000 0.686 31 G HA3 -0.045 3.916 3.960 0.001 0.000 0.686 31 G C -2.723 172.173 174.900 -0.007 0.000 1.181 31 G CA -1.014 44.080 45.100 -0.010 0.000 0.762 31 G HN 0.480 nan 8.290 nan 0.000 0.641 32 P HA -0.010 nan 4.420 nan 0.000 0.226 32 P C 1.075 178.372 177.300 -0.005 0.000 1.146 32 P CA 1.532 64.634 63.100 0.003 0.000 0.773 32 P CB 0.274 31.977 31.700 0.005 0.000 0.772 33 D N -1.422 118.969 120.400 -0.015 0.000 2.366 33 D HA -0.020 4.620 4.640 0.001 0.000 0.205 33 D C 0.314 176.590 176.300 -0.040 0.000 1.022 33 D CA 0.555 54.541 54.000 -0.023 0.000 0.868 33 D CB 0.303 41.088 40.800 -0.024 0.000 0.953 33 D HN -0.002 nan 8.370 nan 0.000 0.514 34 K N 1.425 121.794 120.400 -0.051 0.000 2.164 34 K HA 0.278 4.599 4.320 0.001 0.000 0.258 34 K C -0.266 176.288 176.600 -0.077 0.000 0.951 34 K CA -0.735 55.502 56.287 -0.083 0.000 0.844 34 K CB 1.387 33.824 32.500 -0.105 0.000 1.099 34 K HN -0.038 nan 8.250 nan 0.000 0.435 35 N N 0.949 119.582 118.700 -0.112 0.000 2.520 35 N HA 0.068 4.809 4.740 0.001 0.000 0.273 35 N C -0.480 174.958 175.510 -0.120 0.000 1.155 35 N CA 0.308 53.298 53.050 -0.101 0.000 0.967 35 N CB 1.034 39.433 38.487 -0.147 0.000 1.092 35 N HN 0.398 nan 8.380 nan 0.000 0.457 36 T N 2.455 116.978 114.554 -0.051 0.000 2.809 36 T HA 0.587 4.938 4.350 0.001 0.000 0.284 36 T C -0.222 174.462 174.700 -0.026 0.000 0.992 36 T CA -0.882 61.172 62.100 -0.077 0.000 0.957 36 T CB 0.022 68.896 68.868 0.010 0.000 0.942 36 T HN 0.428 nan 8.240 nan 0.000 0.439 37 I N 2.094 122.581 120.570 -0.138 0.000 2.603 37 I HA 0.803 4.974 4.170 0.001 0.000 0.300 37 I C -1.725 174.294 176.117 -0.163 0.000 1.017 37 I CA -1.136 60.176 61.300 0.019 0.000 1.098 37 I CB 1.711 39.786 38.000 0.124 0.000 1.279 37 I HN 0.458 nan 8.210 nan 0.000 0.437 38 F N 5.607 125.594 119.950 0.061 0.000 2.561 38 F HA 0.548 5.076 4.527 0.001 0.000 0.321 38 F C -0.142 175.665 175.800 0.011 0.000 1.065 38 F CA -0.924 57.092 58.000 0.027 0.000 0.934 38 F CB 2.127 41.105 39.000 -0.037 0.000 1.215 38 F HN 0.339 nan 8.300 nan 0.000 0.471 39 I N 3.200 123.881 120.570 0.185 0.000 2.405 39 I HA 0.223 4.394 4.170 0.001 0.000 0.280 39 I C -0.249 175.917 176.117 0.082 0.000 1.027 39 I CA -0.163 61.201 61.300 0.107 0.000 1.161 39 I CB 0.338 38.396 38.000 0.096 0.000 1.300 39 I HN 0.693 nan 8.210 nan 0.000 0.463 40 T N 5.250 119.779 114.554 -0.042 0.000 2.910 40 T HA 0.586 4.937 4.350 0.001 0.000 0.293 40 T C -0.468 174.170 174.700 -0.104 0.000 1.015 40 T CA -0.402 61.554 62.100 -0.240 0.000 1.094 40 T CB 1.038 69.661 68.868 -0.409 0.000 0.968 40 T HN 0.405 nan 8.240 nan 0.000 0.521 41 F N -0.410 119.440 119.950 -0.167 0.000 2.539 41 F HA 0.886 5.414 4.527 0.001 0.000 0.318 41 F C -0.067 175.637 175.800 -0.160 0.000 1.135 41 F CA -0.996 56.901 58.000 -0.171 0.000 0.915 41 F CB 1.405 40.109 39.000 -0.493 0.000 1.176 41 F HN 1.005 nan 8.300 nan 0.000 0.440 42 G N 1.821 110.702 108.800 0.135 0.000 2.663 42 G HA2 0.597 4.557 3.960 0.001 0.000 0.299 42 G HA3 0.597 4.557 3.960 0.001 0.000 0.299 42 G C -1.184 173.761 174.900 0.076 0.000 1.372 42 G CA -1.132 43.996 45.100 0.047 0.000 0.781 42 G HN 1.122 nan 8.290 nan 0.000 0.491 43 R N -1.229 119.283 120.500 0.020 0.000 1.955 43 R HA -0.180 4.161 4.340 0.001 0.000 0.380 43 R C 0.845 177.063 176.300 -0.136 0.000 1.164 43 R CA 0.957 56.996 56.100 -0.103 0.000 0.888 43 R CB -1.303 28.754 30.300 -0.404 0.000 2.758 43 R HN 1.206 nan 8.270 nan 0.000 0.488 44 S N 2.232 117.892 115.700 -0.067 0.000 2.470 44 S HA -0.072 4.398 4.470 0.001 0.000 0.222 44 S C 0.671 175.197 174.600 -0.124 0.000 1.024 44 S CA 0.402 58.567 58.200 -0.059 0.000 0.931 44 S CB 0.071 63.274 63.200 0.005 0.000 0.791 44 S HN 0.700 nan 8.310 nan 0.000 0.513 45 E N 4.928 125.049 120.200 -0.131 0.000 2.493 45 E HA 0.091 4.442 4.350 0.001 0.000 0.255 45 E C -2.234 174.206 176.600 -0.267 0.000 0.999 45 E CA -1.886 54.430 56.400 -0.139 0.000 0.934 45 E CB 0.321 29.979 29.700 -0.070 0.000 0.940 45 E HN 0.202 nan 8.360 nan 0.000 0.473 46 P HA -0.171 nan 4.420 nan 0.000 0.266 46 P C -0.188 177.025 177.300 -0.145 0.000 1.193 46 P CA 0.352 63.342 63.100 -0.183 0.000 0.770 46 P CB 0.443 32.087 31.700 -0.093 0.000 0.836 47 W N 1.874 123.148 121.300 -0.044 0.000 2.413 47 W HA -0.094 4.567 4.660 0.001 0.000 0.315 47 W C 1.200 177.714 176.519 -0.010 0.000 1.186 47 W CA 1.110 58.461 57.345 0.010 0.000 1.326 47 W CB -0.312 29.247 29.460 0.164 0.000 1.153 47 W HN 0.415 nan 8.180 nan 0.000 0.489 48 S N -1.873 113.937 115.700 0.183 0.000 2.625 48 S HA 0.223 4.693 4.470 0.001 0.000 0.271 48 S C 0.515 175.073 174.600 -0.070 0.000 1.161 48 S CA -0.204 58.029 58.200 0.056 0.000 0.820 48 S CB 1.219 64.473 63.200 0.091 0.000 1.137 48 S HN 0.104 nan 8.310 nan 0.000 0.470 49 S N 0.294 115.962 115.700 -0.053 0.000 2.500 49 S HA -0.164 4.306 4.470 0.001 0.000 0.239 49 S C 0.747 175.270 174.600 -0.129 0.000 0.989 49 S CA 1.196 59.351 58.200 -0.075 0.000 0.951 49 S CB -1.327 61.850 63.200 -0.038 0.000 0.759 49 S HN 0.915 nan 8.310 nan 0.000 0.523 50 N N 0.606 119.190 118.700 -0.194 0.000 2.238 50 N HA 0.122 4.863 4.740 0.001 0.000 0.222 50 N C 1.224 176.363 175.510 -0.619 0.000 1.133 50 N CA 0.046 52.947 53.050 -0.248 0.000 0.854 50 N CB -0.033 38.388 38.487 -0.110 0.000 1.041 50 N HN 0.705 nan 8.380 nan 0.000 0.510 51 E N 0.897 120.582 120.200 -0.858 0.000 2.333 51 E HA -0.196 4.155 4.350 0.001 0.000 0.198 51 E C 0.574 176.814 176.600 -0.601 0.000 1.007 51 E CA 0.930 56.422 56.400 -1.515 0.000 0.845 51 E CB -0.388 28.896 29.700 -0.693 0.000 0.766 51 E HN 0.568 nan 8.360 nan 0.000 0.507 52 N N 0.577 119.100 118.700 -0.294 0.000 2.336 52 N HA 0.026 4.767 4.740 0.001 0.000 0.189 52 N C -0.572 174.921 175.510 -0.027 0.000 1.113 52 N CA -0.188 52.804 53.050 -0.096 0.000 0.858 52 N CB 0.399 38.842 38.487 -0.073 0.000 0.970 52 N HN 0.207 nan 8.380 nan 0.000 0.471 53 E N 1.728 121.912 120.200 -0.026 0.000 2.259 53 E HA 0.085 4.435 4.350 0.001 0.000 0.281 53 E C 0.044 176.703 176.600 0.099 0.000 1.037 53 E CA -0.481 55.941 56.400 0.036 0.000 0.854 53 E CB 1.512 31.232 29.700 0.034 0.000 1.051 53 E HN 0.007 nan 8.360 nan 0.000 0.409 54 V N 1.767 121.723 119.914 0.071 0.000 2.694 54 V HA 0.290 4.411 4.120 0.001 0.000 0.306 54 V C 1.106 177.249 176.094 0.080 0.000 1.054 54 V CA 0.987 63.332 62.300 0.074 0.000 1.161 54 V CB 0.284 32.136 31.823 0.047 0.000 0.916 54 V HN 0.978 nan 8.190 nan 0.000 0.490 55 G N 3.677 112.523 108.800 0.078 0.000 2.339 55 G HA2 -0.250 3.711 3.960 0.001 0.000 0.209 55 G HA3 -0.250 3.711 3.960 0.001 0.000 0.209 55 G C 0.020 174.957 174.900 0.061 0.000 1.015 55 G CA 0.093 45.225 45.100 0.053 0.000 0.635 55 G HN 1.725 nan 8.290 nan 0.000 0.499 56 F N 2.581 122.518 119.950 -0.022 0.000 2.669 56 F HA 0.386 4.913 4.527 0.001 0.000 0.344 56 F C 0.414 176.173 175.800 -0.067 0.000 1.161 56 F CA 0.634 58.612 58.000 -0.036 0.000 1.377 56 F CB 0.619 39.610 39.000 -0.016 0.000 1.047 56 F HN 1.122 nan 8.300 nan 0.000 0.627 57 A N 6.784 128.682 122.820 -1.537 0.000 2.465 57 A HA 0.574 4.895 4.320 0.001 0.000 0.292 57 A C -2.788 173.810 177.584 -1.643 0.000 1.041 57 A CA -1.248 50.012 52.037 -1.295 0.000 0.718 57 A CB 1.050 19.682 19.000 -0.614 0.000 1.266 57 A HN 0.550 nan 8.150 nan 0.000 0.403 58 P HA 0.432 nan 4.420 nan 0.000 0.277 58 P C -2.626 174.166 177.300 -0.848 0.000 1.276 58 P CA -0.930 61.451 63.100 -1.200 0.000 0.788 58 P CB -0.055 30.703 31.700 -1.569 0.000 1.114 59 P HA 0.215 nan 4.420 nan 0.000 0.279 59 P C -0.575 176.491 177.300 -0.391 0.000 1.252 59 P CA -0.394 62.463 63.100 -0.406 0.000 0.811 59 P CB 0.361 31.912 31.700 -0.249 0.000 1.035 60 Y N 1.759 121.900 120.300 -0.264 0.000 2.610 60 Y HA 0.052 4.603 4.550 0.001 0.000 0.332 60 Y C -0.965 174.828 175.900 -0.177 0.000 1.201 60 Y CA -0.582 57.390 58.100 -0.214 0.000 1.465 60 Y CB -0.685 37.679 38.460 -0.160 0.000 1.283 60 Y HN 0.340 nan 8.280 nan 0.000 0.563 61 P HA 0.115 nan 4.420 nan 0.000 0.273 61 P C -1.002 176.309 177.300 0.018 0.000 1.250 61 P CA -0.393 62.699 63.100 -0.014 0.000 0.793 61 P CB 0.761 32.431 31.700 -0.050 0.000 1.011 62 T N 0.102 114.669 114.554 0.022 0.000 2.792 62 T HA 0.165 4.516 4.350 0.001 0.000 0.280 62 T C -0.283 174.424 174.700 0.013 0.000 0.990 62 T CA -0.329 61.782 62.100 0.017 0.000 0.960 62 T CB 0.696 69.582 68.868 0.030 0.000 0.939 62 T HN 0.291 nan 8.240 nan 0.000 0.439 63 D N 3.290 123.688 120.400 -0.003 0.000 2.551 63 D HA 0.298 4.938 4.640 0.001 0.000 0.223 63 D C -0.374 175.936 176.300 0.016 0.000 1.144 63 D CA 0.045 54.044 54.000 -0.002 0.000 1.025 63 D CB -0.558 40.229 40.800 -0.021 0.000 1.085 63 D HN 0.645 nan 8.370 nan 0.000 0.506 64 S N -0.062 115.661 115.700 0.038 0.000 2.580 64 S HA 0.115 4.586 4.470 0.001 0.000 0.281 64 S C 0.895 175.544 174.600 0.081 0.000 1.129 64 S CA -0.658 57.571 58.200 0.048 0.000 0.862 64 S CB 0.913 64.134 63.200 0.036 0.000 1.090 64 S HN -0.091 nan 8.310 nan 0.000 0.451 65 V N 1.927 121.896 119.914 0.092 0.000 2.277 65 V HA -0.258 3.863 4.120 0.001 0.000 0.255 65 V C 2.312 178.509 176.094 0.172 0.000 1.074 65 V CA 2.284 64.674 62.300 0.149 0.000 1.058 65 V CB -1.085 30.787 31.823 0.083 0.000 0.656 65 V HN 0.842 nan 8.190 nan 0.000 0.449 66 L N 0.639 121.929 121.223 0.112 0.000 2.046 66 L HA -0.081 4.260 4.340 0.001 0.000 0.208 66 L C 2.663 179.603 176.870 0.116 0.000 1.077 66 L CA 2.427 57.333 54.840 0.110 0.000 0.747 66 L CB -2.275 39.831 42.059 0.078 0.000 0.896 66 L HN 0.442 nan 8.230 nan 0.000 0.432 67 G N -0.542 108.319 108.800 0.101 0.000 2.459 67 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 67 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 67 G C 1.766 176.730 174.900 0.105 0.000 1.183 67 G CA 1.074 46.231 45.100 0.095 0.000 0.776 67 G HN 0.255 nan 8.290 nan 0.000 0.552 68 V N 1.276 121.259 119.914 0.115 0.000 2.324 68 V HA -0.221 3.900 4.120 0.001 0.000 0.250 68 V C 3.170 179.322 176.094 0.097 0.000 1.060 68 V CA 2.428 64.799 62.300 0.118 0.000 1.042 68 V CB -1.006 30.914 31.823 0.161 0.000 0.650 68 V HN 0.444 nan 8.190 nan 0.000 0.450 69 T N -0.742 113.852 114.554 0.066 0.000 2.867 69 T HA -0.184 4.167 4.350 0.001 0.000 0.268 69 T C 1.672 176.444 174.700 0.121 0.000 1.057 69 T CA 1.560 63.688 62.100 0.047 0.000 1.136 69 T CB -0.342 68.624 68.868 0.163 0.000 0.874 69 T HN 0.584 nan 8.240 nan 0.000 0.466 70 D N 0.405 120.891 120.400 0.144 0.000 2.224 70 D HA -0.037 4.604 4.640 0.001 0.000 0.205 70 D C 1.975 178.415 176.300 0.234 0.000 0.965 70 D CA 0.558 54.682 54.000 0.207 0.000 0.852 70 D CB -0.166 40.758 40.800 0.207 0.000 0.947 70 D HN 0.146 nan 8.370 nan 0.000 0.494 71 M N -1.215 118.471 119.600 0.144 0.000 2.123 71 M HA 0.051 4.532 4.480 0.001 0.000 0.263 71 M C 1.425 177.727 176.300 0.003 0.000 1.069 71 M CA 1.376 56.712 55.300 0.060 0.000 1.133 71 M CB -0.626 31.966 32.600 -0.014 0.000 1.356 71 M HN 0.166 nan 8.290 nan 0.000 0.415 72 W N 0.153 121.392 121.300 -0.101 0.000 2.353 72 W HA -0.151 4.509 4.660 0.001 0.000 0.319 72 W C 2.351 178.794 176.519 -0.126 0.000 1.207 72 W CA 2.232 59.488 57.345 -0.148 0.000 1.291 72 W CB -1.103 28.215 29.460 -0.238 0.000 1.159 72 W HN 0.120 nan 8.180 nan 0.000 0.478 73 T N -1.122 113.513 114.554 0.135 0.000 2.721 73 T HA -0.296 4.055 4.350 0.001 0.000 0.268 73 T C 0.738 175.327 174.700 -0.185 0.000 1.038 73 T CA 1.968 64.031 62.100 -0.061 0.000 1.145 73 T CB -0.603 68.165 68.868 -0.167 0.000 0.858 73 T HN 0.269 nan 8.240 nan 0.000 0.459 74 H N -0.806 118.259 119.070 -0.007 0.000 2.517 74 H HA 0.437 4.994 4.556 0.001 0.000 0.282 74 H C 0.398 175.669 175.328 -0.096 0.000 1.023 74 H CA -0.387 55.630 56.048 -0.053 0.000 1.169 74 H CB -0.079 29.639 29.762 -0.073 0.000 1.454 74 H HN 0.278 nan 8.280 nan 0.000 0.556 75 M N 1.097 120.669 119.600 -0.046 0.000 2.238 75 M HA 0.043 4.524 4.480 0.001 0.000 0.350 75 M C 0.384 176.550 176.300 -0.222 0.000 1.321 75 M CA 0.543 55.726 55.300 -0.195 0.000 1.097 75 M CB 0.521 32.927 32.600 -0.323 0.000 1.713 75 M HN 0.347 nan 8.290 nan 0.000 0.455 76 M N 3.039 122.427 119.600 -0.353 0.000 2.333 76 M HA 0.344 4.825 4.480 0.001 0.000 0.257 76 M C 0.416 176.400 176.300 -0.527 0.000 1.078 76 M CA -0.114 54.976 55.300 -0.349 0.000 1.005 76 M CB 0.860 33.302 32.600 -0.263 0.000 1.444 76 M HN 0.831 nan 8.290 nan 0.000 0.496 77 G N 0.671 108.947 108.800 -0.874 0.000 2.352 77 G HA2 0.223 4.184 3.960 0.001 0.000 0.303 77 G HA3 0.223 4.184 3.960 0.001 0.000 0.303 77 G C -1.029 173.177 174.900 -1.157 0.000 1.593 77 G CA -0.800 43.735 45.100 -0.942 0.000 0.963 77 G HN 0.075 nan 8.290 nan 0.000 0.685 78 T N -2.009 112.053 114.554 -0.821 0.000 2.887 78 T HA 0.788 5.139 4.350 0.001 0.000 0.288 78 T C -0.779 173.852 174.700 -0.115 0.000 1.021 78 T CA -0.887 60.966 62.100 -0.412 0.000 1.000 78 T CB 2.183 70.853 68.868 -0.330 0.000 1.034 78 T HN 1.187 nan 8.240 nan 0.000 0.467 79 V N 2.786 122.807 119.914 0.179 0.000 2.444 79 V HA 0.463 4.584 4.120 0.001 0.000 0.294 79 V C 0.312 176.529 176.094 0.205 0.000 1.022 79 V CA -1.124 61.323 62.300 0.246 0.000 0.850 79 V CB 1.666 33.662 31.823 0.288 0.000 0.992 79 V HN 1.055 nan 8.190 nan 0.000 0.426 80 K N 3.315 123.768 120.400 0.088 0.000 2.489 80 K HA 0.269 4.589 4.320 0.001 0.000 0.278 80 K C -0.635 175.835 176.600 -0.218 0.000 1.000 80 K CA -0.090 55.926 56.287 -0.452 0.000 1.012 80 K CB 0.850 33.149 32.500 -0.335 0.000 0.903 80 K HN 0.475 nan 8.250 nan 0.000 0.485 81 V N 6.864 126.617 119.914 -0.270 0.000 2.406 81 V HA 0.220 4.341 4.120 0.001 0.000 0.272 81 V C 0.021 176.054 176.094 -0.103 0.000 1.043 81 V CA -0.579 61.676 62.300 -0.074 0.000 0.915 81 V CB 0.955 32.816 31.823 0.063 0.000 0.988 81 V HN 0.648 nan 8.190 nan 0.000 0.466 82 L N 7.593 128.786 121.223 -0.050 0.000 2.322 82 L HA 0.387 4.728 4.340 0.001 0.000 0.279 82 L C -1.409 175.441 176.870 -0.033 0.000 1.036 82 L CA -1.681 53.125 54.840 -0.056 0.000 0.807 82 L CB 1.700 43.748 42.059 -0.020 0.000 1.226 82 L HN 0.401 nan 8.230 nan 0.000 0.433 83 P HA -0.216 nan 4.420 nan 0.000 0.217 83 P C 1.451 178.835 177.300 0.140 0.000 1.148 83 P CA 1.344 64.484 63.100 0.067 0.000 0.834 83 P CB 0.157 31.792 31.700 -0.109 0.000 0.783 84 S N -1.689 114.053 115.700 0.069 0.000 2.500 84 S HA -0.102 4.369 4.470 0.001 0.000 0.239 84 S C 1.460 176.096 174.600 0.059 0.000 0.989 84 S CA 0.938 59.185 58.200 0.078 0.000 0.951 84 S CB -1.153 62.084 63.200 0.061 0.000 0.759 84 S HN 0.172 nan 8.310 nan 0.000 0.523 85 M N 0.827 120.444 119.600 0.028 0.000 2.383 85 M HA 0.421 4.902 4.480 0.001 0.000 0.247 85 M C -0.498 175.755 176.300 -0.078 0.000 1.117 85 M CA 0.152 55.446 55.300 -0.010 0.000 0.995 85 M CB 0.221 32.821 32.600 -0.001 0.000 1.480 85 M HN 0.126 nan 8.290 nan 0.000 0.485 86 L N 1.978 123.164 121.223 -0.061 0.000 2.318 86 L HA 0.462 4.803 4.340 0.001 0.000 0.277 86 L C -1.056 175.834 176.870 0.033 0.000 1.008 86 L CA -0.509 54.243 54.840 -0.146 0.000 0.846 86 L CB 1.006 42.977 42.059 -0.145 0.000 1.220 86 L HN 0.051 nan 8.230 nan 0.000 0.423 87 D N 2.674 122.995 120.400 -0.131 0.000 2.192 87 D HA 0.472 5.113 4.640 0.001 0.000 0.246 87 D C -0.026 175.960 176.300 -0.523 0.000 1.042 87 D CA -0.287 53.531 54.000 -0.304 0.000 0.847 87 D CB 2.622 43.287 40.800 -0.225 0.000 1.186 87 D HN 0.467 nan 8.370 nan 0.000 0.461 88 A N 1.425 123.584 122.820 -1.102 0.000 2.409 88 A HA 0.509 4.830 4.320 0.001 0.000 0.262 88 A C 0.233 177.497 177.584 -0.534 0.000 1.113 88 A CA -0.357 51.074 52.037 -1.010 0.000 0.790 88 A CB 0.242 18.327 19.000 -1.525 0.000 1.046 88 A HN 0.418 nan 8.150 nan 0.000 0.496 89 V N 1.173 120.918 119.914 -0.282 0.000 3.040 89 V HA 0.891 5.012 4.120 0.001 0.000 0.312 89 V C -0.472 175.686 176.094 0.107 0.000 1.115 89 V CA -0.864 61.401 62.300 -0.058 0.000 0.998 89 V CB 1.551 33.368 31.823 -0.010 0.000 1.042 89 V HN 1.105 nan 8.190 nan 0.000 0.433 90 I N -1.182 119.524 120.570 0.226 0.000 2.828 90 I HA 0.808 4.979 4.170 0.001 0.000 0.302 90 I C -2.912 173.294 176.117 0.148 0.000 1.101 90 I CA -2.816 58.606 61.300 0.204 0.000 1.031 90 I CB 2.235 40.299 38.000 0.105 0.000 1.231 90 I HN 0.392 nan 8.210 nan 0.000 0.427 91 P HA 0.033 nan 4.420 nan 0.000 0.264 91 P C -0.962 176.233 177.300 -0.174 0.000 1.183 91 P CA 0.035 62.904 63.100 -0.385 0.000 0.763 91 P CB 0.394 31.979 31.700 -0.191 0.000 0.807 92 R N 3.134 123.514 120.500 -0.199 0.000 2.441 92 R HA 0.482 4.822 4.340 0.001 0.000 0.284 92 R C -0.177 176.134 176.300 0.018 0.000 1.070 92 R CA -0.548 55.543 56.100 -0.015 0.000 1.047 92 R CB 0.469 30.802 30.300 0.054 0.000 1.016 92 R HN 0.270 nan 8.270 nan 0.000 0.477 93 R N 2.775 123.306 120.500 0.051 0.000 2.921 93 R HA 0.204 4.544 4.340 0.001 0.000 0.269 93 R C -1.868 174.477 176.300 0.075 0.000 1.696 93 R CA -0.460 55.694 56.100 0.090 0.000 1.161 93 R CB 0.471 30.842 30.300 0.118 0.000 1.337 93 R HN 0.608 nan 8.270 nan 0.000 0.496 94 D N 2.215 122.652 120.400 0.062 0.000 2.302 94 D HA 0.086 4.726 4.640 0.001 0.000 0.248 94 D C -0.566 175.819 176.300 0.141 0.000 1.094 94 D CA 0.065 54.114 54.000 0.082 0.000 0.897 94 D CB 0.565 41.467 40.800 0.169 0.000 1.200 94 D HN 0.409 nan 8.370 nan 0.000 0.429 95 W N 1.570 122.856 121.300 -0.024 0.000 2.190 95 W HA 0.373 5.033 4.660 0.001 0.000 0.330 95 W C 1.398 177.908 176.519 -0.016 0.000 1.299 95 W CA 0.666 58.020 57.345 0.014 0.000 1.215 95 W CB 0.655 30.033 29.460 -0.136 0.000 1.147 95 W HN 0.634 nan 8.180 nan 0.000 0.563 96 G N 3.435 111.802 108.800 -0.721 0.000 2.184 96 G HA2 -0.366 3.594 3.960 0.001 0.000 0.264 96 G HA3 -0.366 3.594 3.960 0.001 0.000 0.264 96 G C 0.188 174.605 174.900 -0.807 0.000 0.975 96 G CA 0.292 44.873 45.100 -0.865 0.000 0.642 96 G HN 0.634 nan 8.290 nan 0.000 0.536 97 D N 1.645 121.474 120.400 -0.953 0.000 2.398 97 D HA 0.358 4.999 4.640 0.001 0.000 0.250 97 D C 2.129 177.959 176.300 -0.784 0.000 1.287 97 D CA 0.748 53.959 54.000 -1.313 0.000 0.992 97 D CB 0.125 40.240 40.800 -1.143 0.000 1.071 97 D HN 0.390 nan 8.370 nan 0.000 0.514 98 T N 1.005 115.204 114.554 -0.593 0.000 2.946 98 T HA -0.169 4.182 4.350 0.001 0.000 0.271 98 T C 1.762 176.301 174.700 -0.268 0.000 1.104 98 T CA 0.623 62.520 62.100 -0.338 0.000 1.114 98 T CB -0.043 68.724 68.868 -0.169 0.000 0.867 98 T HN 0.339 nan 8.240 nan 0.000 0.513 99 R N 0.038 120.309 120.500 -0.382 0.000 2.200 99 R HA 0.058 4.399 4.340 0.001 0.000 0.234 99 R C 0.264 176.582 176.300 0.031 0.000 1.127 99 R CA 0.858 56.803 56.100 -0.258 0.000 0.989 99 R CB -0.186 29.845 30.300 -0.449 0.000 0.869 99 R HN 0.580 nan 8.270 nan 0.000 0.459 100 Y N 0.055 120.253 120.300 -0.171 0.000 2.598 100 Y HA 0.383 4.934 4.550 0.001 0.000 0.340 100 Y C -1.935 173.868 175.900 -0.162 0.000 1.038 100 Y CA -3.339 54.677 58.100 -0.140 0.000 1.100 100 Y CB 1.388 39.772 38.460 -0.128 0.000 1.281 100 Y HN -0.120 nan 8.280 nan 0.000 0.488 101 P HA -0.037 nan 4.420 nan 0.000 0.272 101 P C -0.961 176.272 177.300 -0.111 0.000 1.223 101 P CA 0.066 63.138 63.100 -0.046 0.000 0.784 101 P CB 0.603 32.280 31.700 -0.039 0.000 0.923 102 D N 0.496 120.796 120.400 -0.166 0.000 2.737 102 D HA -0.120 4.521 4.640 0.001 0.000 0.238 102 D C -1.792 174.220 176.300 -0.480 0.000 1.157 102 D CA 0.373 54.206 54.000 -0.279 0.000 0.694 102 D CB -1.620 39.038 40.800 -0.237 0.000 1.021 102 D HN 0.357 nan 8.370 nan 0.000 0.420 103 P HA -0.048 nan 4.420 nan 0.000 0.233 103 P C 0.444 176.780 177.300 -1.607 0.000 1.167 103 P CA 0.939 63.431 63.100 -1.013 0.000 0.770 103 P CB 0.178 31.199 31.700 -1.131 0.000 0.837 104 Y N -2.680 117.177 120.300 -0.739 0.000 2.717 104 Y HA 0.300 4.850 4.550 0.001 0.000 0.250 104 Y C 0.210 175.638 175.900 -0.786 0.000 1.149 104 Y CA -0.300 57.325 58.100 -0.792 0.000 1.211 104 Y CB -0.105 38.055 38.460 -0.500 0.000 1.289 104 Y HN -0.294 nan 8.280 nan 0.000 0.552 105 T N 1.673 115.664 114.554 -0.939 0.000 2.824 105 T HA 0.658 5.009 4.350 0.001 0.000 0.282 105 T C -0.998 173.177 174.700 -0.873 0.000 0.993 105 T CA -0.302 61.484 62.100 -0.524 0.000 0.967 105 T CB 1.257 69.994 68.868 -0.218 0.000 0.960 105 T HN -0.135 nan 8.240 nan 0.000 0.441 106 F N 0.786 120.963 119.950 0.378 0.000 2.664 106 F HA 0.689 5.217 4.527 0.002 0.000 0.317 106 F C 0.282 176.208 175.800 0.210 0.000 1.108 106 F CA -1.377 56.796 58.000 0.287 0.000 0.957 106 F CB 1.816 41.034 39.000 0.363 0.000 1.365 106 F HN 0.234 nan 8.300 nan 0.000 0.475 107 R N 0.423 121.130 120.500 0.346 0.000 2.803 107 R HA 0.652 4.993 4.340 0.001 0.000 0.276 107 R C -1.409 174.981 176.300 0.150 0.000 0.978 107 R CA -1.209 55.017 56.100 0.210 0.000 0.939 107 R CB 1.854 32.259 30.300 0.176 0.000 1.179 107 R HN 0.347 nan 8.270 nan 0.000 0.472 108 I N 3.410 124.030 120.570 0.082 0.000 2.919 108 I HA -0.223 3.948 4.170 0.001 0.000 0.299 108 I C 0.542 176.700 176.117 0.067 0.000 1.221 108 I CA 0.993 62.313 61.300 0.033 0.000 1.424 108 I CB -0.341 37.657 38.000 -0.003 0.000 1.358 108 I HN 0.705 nan 8.210 nan 0.000 0.551 109 N N 2.211 120.954 118.700 0.071 0.000 2.997 109 N HA -0.163 4.578 4.740 0.001 0.000 0.214 109 N C -0.387 175.202 175.510 0.132 0.000 0.904 109 N CA 0.448 53.556 53.050 0.098 0.000 1.021 109 N CB -1.024 37.514 38.487 0.086 0.000 1.040 109 N HN 0.628 nan 8.380 nan 0.000 0.573 110 D N 1.746 122.243 120.400 0.162 0.000 2.349 110 D HA 0.131 4.772 4.640 0.001 0.000 0.266 110 D C 0.494 176.920 176.300 0.209 0.000 1.293 110 D CA -0.002 54.120 54.000 0.202 0.000 0.926 110 D CB 0.174 41.153 40.800 0.300 0.000 1.090 110 D HN 0.122 nan 8.370 nan 0.000 0.502 111 I N 3.764 124.437 120.570 0.173 0.000 2.576 111 I HA -0.059 4.112 4.170 0.001 0.000 0.288 111 I C 0.277 176.476 176.117 0.137 0.000 1.126 111 I CA 0.096 61.495 61.300 0.166 0.000 1.362 111 I CB 0.261 38.344 38.000 0.140 0.000 1.419 111 I HN 0.020 nan 8.210 nan 0.000 0.533 112 V N 7.344 127.344 119.914 0.143 0.000 2.630 112 V HA 0.496 4.617 4.120 0.001 0.000 0.305 112 V C 0.049 176.138 176.094 -0.008 0.000 1.046 112 V CA -0.876 61.444 62.300 0.033 0.000 0.934 112 V CB 2.097 33.842 31.823 -0.130 0.000 1.003 112 V HN 0.291 nan 8.190 nan 0.000 0.451 113 V N 2.578 122.473 119.914 -0.032 0.000 2.435 113 V HA 0.471 4.591 4.120 0.001 0.000 0.290 113 V C -0.192 175.848 176.094 -0.090 0.000 1.030 113 V CA -0.216 62.026 62.300 -0.098 0.000 0.881 113 V CB 1.482 33.215 31.823 -0.149 0.000 0.983 113 V HN 1.051 nan 8.190 nan 0.000 0.445 114 C N 3.498 122.735 119.300 -0.104 0.000 2.779 114 C HA 0.573 5.033 4.460 0.001 0.000 0.314 114 C C 0.959 175.855 174.990 -0.157 0.000 1.231 114 C CA -0.764 58.194 59.018 -0.101 0.000 1.652 114 C CB 1.228 28.946 27.740 -0.037 0.000 2.198 114 C HN 1.058 nan 8.230 nan 0.000 0.483 115 N N 0.476 119.070 118.700 -0.177 0.000 2.776 115 N HA -0.175 4.566 4.740 0.001 0.000 0.249 115 N C 0.742 176.101 175.510 -0.252 0.000 1.111 115 N CA 1.091 54.044 53.050 -0.163 0.000 0.711 115 N CB -0.938 37.509 38.487 -0.067 0.000 1.065 115 N HN 0.887 nan 8.380 nan 0.000 0.556 116 S N -2.494 112.905 115.700 -0.501 0.000 2.539 116 S HA 0.734 5.205 4.470 0.001 0.000 0.221 116 S C 0.536 174.798 174.600 -0.563 0.000 0.987 116 S CA 0.370 58.033 58.200 -0.895 0.000 0.929 116 S CB 0.960 63.166 63.200 -1.656 0.000 0.832 116 S HN 0.898 nan 8.310 nan 0.000 0.492 117 A N 1.113 123.603 122.820 -0.550 0.000 2.540 117 A HA 0.704 5.025 4.320 0.001 0.000 0.291 117 A C -2.672 174.586 177.584 -0.543 0.000 1.083 117 A CA -1.164 50.507 52.037 -0.610 0.000 0.650 117 A CB -0.206 18.147 19.000 -1.078 0.000 1.292 117 A HN -0.039 nan 8.150 nan 0.000 0.435 118 P HA -0.216 nan 4.420 nan 0.000 0.217 118 P C 1.006 178.245 177.300 -0.102 0.000 1.151 118 P CA 2.426 65.420 63.100 -0.177 0.000 0.849 118 P CB -0.301 31.354 31.700 -0.075 0.000 0.787 119 Y N -0.541 119.775 120.300 0.025 0.000 2.574 119 Y HA 0.015 4.566 4.550 0.001 0.000 0.294 119 Y C 1.185 177.193 175.900 0.180 0.000 1.142 119 Y CA 0.727 58.889 58.100 0.104 0.000 1.314 119 Y CB -1.560 36.946 38.460 0.077 0.000 0.991 119 Y HN 0.152 nan 8.280 nan 0.000 0.555 120 N N 0.229 118.955 118.700 0.042 0.000 2.184 120 N HA 0.335 5.076 4.740 0.001 0.000 0.234 120 N C 0.011 175.440 175.510 -0.134 0.000 1.282 120 N CA -0.050 53.014 53.050 0.023 0.000 0.877 120 N CB 0.418 38.956 38.487 0.085 0.000 1.184 120 N HN 0.179 nan 8.380 nan 0.000 0.510 121 A N 1.473 124.215 122.820 -0.129 0.000 2.573 121 A HA 0.194 4.515 4.320 0.001 0.000 0.250 121 A C 1.256 178.774 177.584 -0.110 0.000 1.049 121 A CA 0.955 52.922 52.037 -0.117 0.000 0.767 121 A CB 0.021 18.966 19.000 -0.091 0.000 0.965 121 A HN 0.543 nan 8.150 nan 0.000 0.514 122 T N -0.524 113.969 114.554 -0.102 0.000 3.313 122 T HA 0.238 4.589 4.350 0.001 0.000 0.266 122 T C 0.452 175.111 174.700 -0.069 0.000 0.987 122 T CA 0.520 62.558 62.100 -0.103 0.000 1.086 122 T CB -0.024 68.764 68.868 -0.134 0.000 1.159 122 T HN 0.552 nan 8.240 nan 0.000 0.450 123 E N 2.248 122.419 120.200 -0.048 0.000 2.546 123 E HA 0.436 4.786 4.350 0.001 0.000 0.227 123 E C -0.858 175.728 176.600 -0.024 0.000 1.009 123 E CA -0.294 56.085 56.400 -0.034 0.000 0.813 123 E CB 0.815 30.500 29.700 -0.025 0.000 1.269 123 E HN 0.385 nan 8.360 nan 0.000 0.432 124 S N 2.519 118.203 115.700 -0.027 0.000 2.519 124 S HA 0.301 4.772 4.470 0.001 0.000 0.310 124 S C 0.890 175.480 174.600 -0.017 0.000 1.201 124 S CA 1.185 59.373 58.200 -0.020 0.000 1.179 124 S CB -0.104 63.083 63.200 -0.022 0.000 1.104 124 S HN 0.792 nan 8.310 nan 0.000 0.527 125 G N 2.611 111.403 108.800 -0.012 0.000 2.370 125 G HA2 0.189 4.149 3.960 0.001 0.000 0.174 125 G HA3 0.189 4.149 3.960 0.001 0.000 0.174 125 G C -0.022 174.869 174.900 -0.014 0.000 1.002 125 G CA -0.082 45.009 45.100 -0.016 0.000 0.730 125 G HN 1.223 nan 8.290 nan 0.000 0.497 126 A N -0.416 122.402 122.820 -0.005 0.000 2.387 126 A HA 1.001 5.321 4.320 0.001 0.000 0.298 126 A C 0.891 178.490 177.584 0.024 0.000 1.165 126 A CA 0.517 52.557 52.037 0.004 0.000 0.814 126 A CB 1.026 20.031 19.000 0.008 0.000 1.357 126 A HN 1.455 nan 8.150 nan 0.000 0.443 127 G N -1.154 107.665 108.800 0.032 0.000 2.829 127 G HA2 0.447 4.408 3.960 0.001 0.000 0.173 127 G HA3 0.447 4.408 3.960 0.001 0.000 0.173 127 G C -0.940 174.091 174.900 0.218 0.000 1.476 127 G CA -0.566 44.570 45.100 0.061 0.000 1.072 127 G HN 0.546 nan 8.290 nan 0.000 0.577 128 W N 0.546 121.790 121.300 -0.093 0.000 2.287 128 W HA 0.574 5.235 4.660 0.001 0.000 0.313 128 W C -0.150 176.250 176.519 -0.199 0.000 1.267 128 W CA -0.713 56.559 57.345 -0.122 0.000 1.201 128 W CB 0.304 29.700 29.460 -0.108 0.000 1.196 128 W HN 0.014 nan 8.180 nan 0.000 0.536 129 L N 4.464 125.659 121.223 -0.048 0.000 2.287 129 L HA 0.438 4.779 4.340 0.001 0.000 0.287 129 L C -0.302 176.228 176.870 -0.566 0.000 1.022 129 L CA -1.043 53.618 54.840 -0.298 0.000 0.814 129 L CB 0.897 42.838 42.059 -0.196 0.000 1.217 129 L HN -0.077 nan 8.230 nan 0.000 0.420 130 V N 3.714 123.143 119.914 -0.808 0.000 2.370 130 V HA 0.385 4.506 4.120 0.001 0.000 0.283 130 V C -0.718 174.962 176.094 -0.690 0.000 1.023 130 V CA -0.584 61.294 62.300 -0.703 0.000 0.857 130 V CB 0.878 32.154 31.823 -0.912 0.000 0.985 130 V HN 0.407 nan 8.190 nan 0.000 0.443 131 Y N 3.120 123.363 120.300 -0.096 0.000 2.468 131 Y HA 0.674 5.224 4.550 0.001 0.000 0.342 131 Y C 0.316 176.335 175.900 0.199 0.000 1.021 131 Y CA -0.940 57.193 58.100 0.055 0.000 1.079 131 Y CB 1.525 39.990 38.460 0.009 0.000 1.226 131 Y HN 0.411 nan 8.280 nan 0.000 0.460 132 R N 1.490 122.240 120.500 0.417 0.000 2.407 132 R HA 0.384 4.725 4.340 0.001 0.000 0.303 132 R C -1.168 175.351 176.300 0.364 0.000 0.981 132 R CA -0.549 55.749 56.100 0.330 0.000 0.905 132 R CB 1.298 31.734 30.300 0.226 0.000 1.099 132 R HN 0.914 nan 8.270 nan 0.000 0.459 133 C N 7.235 126.672 119.300 0.227 0.000 2.383 133 C HA 0.240 4.701 4.460 0.001 0.000 0.350 133 C C 1.932 176.889 174.990 -0.055 0.000 1.173 133 C CA -0.530 58.444 59.018 -0.073 0.000 1.645 133 C CB -1.524 26.140 27.740 -0.127 0.000 2.221 133 C HN 0.877 nan 8.230 nan 0.000 0.528 134 L N 2.986 124.167 121.223 -0.069 0.000 2.068 134 L HA 0.156 4.497 4.340 0.001 0.000 0.204 134 L C 1.258 178.082 176.870 -0.077 0.000 1.076 134 L CA 1.363 56.183 54.840 -0.033 0.000 0.753 134 L CB -0.163 41.900 42.059 0.008 0.000 0.910 134 L HN 0.681 nan 8.230 nan 0.000 0.439 135 D N -1.468 118.851 120.400 -0.135 0.000 2.592 135 D HA 0.511 5.152 4.640 0.001 0.000 0.263 135 D C -1.258 174.921 176.300 -0.202 0.000 1.132 135 D CA -0.200 53.715 54.000 -0.141 0.000 0.996 135 D CB 3.064 43.798 40.800 -0.111 0.000 1.442 135 D HN -0.154 nan 8.370 nan 0.000 0.486 136 V N -2.136 117.648 119.914 -0.216 0.000 3.159 136 V HA 0.673 4.794 4.120 0.001 0.000 0.308 136 V C -2.789 173.132 176.094 -0.288 0.000 1.190 136 V CA -1.972 60.115 62.300 -0.356 0.000 1.037 136 V CB 1.712 33.379 31.823 -0.260 0.000 1.060 136 V HN 0.425 nan 8.190 nan 0.000 0.437 137 P HA 0.034 nan 4.420 nan 0.000 0.261 137 P C 0.056 177.355 177.300 -0.001 0.000 1.173 137 P CA 0.507 63.514 63.100 -0.155 0.000 0.760 137 P CB 0.553 32.162 31.700 -0.151 0.000 0.783 138 D N 0.844 121.251 120.400 0.012 0.000 2.158 138 D HA -0.099 4.542 4.640 0.001 0.000 0.197 138 D C 0.908 177.333 176.300 0.209 0.000 0.995 138 D CA 1.508 55.538 54.000 0.050 0.000 0.846 138 D CB -0.406 40.403 40.800 0.015 0.000 0.941 138 D HN 0.503 nan 8.370 nan 0.000 0.456 139 T N -1.278 113.373 114.554 0.161 0.000 2.919 139 T HA 0.485 4.835 4.350 0.001 0.000 0.302 139 T C 0.570 175.382 174.700 0.186 0.000 1.031 139 T CA -0.026 62.170 62.100 0.160 0.000 1.127 139 T CB 1.908 70.818 68.868 0.070 0.000 0.952 139 T HN 0.296 nan 8.240 nan 0.000 0.540 140 G N 1.851 110.671 108.800 0.033 0.000 2.356 140 G HA2 0.456 4.416 3.960 0.001 0.000 0.288 140 G HA3 0.456 4.416 3.960 0.001 0.000 0.288 140 G C -1.281 172.976 174.900 -1.072 0.000 1.302 140 G CA -0.491 44.339 45.100 -0.450 0.000 0.887 140 G HN 1.261 nan 8.290 nan 0.000 0.521 141 M N -1.648 116.973 119.600 -1.631 0.000 2.843 141 M HA 0.868 5.349 4.480 0.001 0.000 0.273 141 M C -0.482 175.214 176.300 -1.006 0.000 1.286 141 M CA -0.872 53.692 55.300 -1.227 0.000 0.807 141 M CB 1.389 33.682 32.600 -0.512 0.000 1.684 141 M HN 1.087 nan 8.290 nan 0.000 0.458 142 c N 0.361 118.773 118.600 -0.313 0.000 2.505 142 c HA 0.789 5.360 4.570 0.001 0.000 0.358 142 c C 1.287 175.353 174.090 -0.041 0.000 1.226 142 c CA 0.204 56.529 56.329 -0.007 0.000 1.900 142 c CB 2.169 44.790 42.510 0.184 0.000 2.306 142 c HN 0.995 nan 8.230 nan 0.000 0.512 143 S N 1.308 117.014 115.700 0.011 0.000 2.859 143 S HA 0.236 4.707 4.470 0.001 0.000 0.245 143 S C 0.512 175.116 174.600 0.007 0.000 1.008 143 S CA 0.155 58.353 58.200 -0.003 0.000 1.089 143 S CB -0.640 62.569 63.200 0.014 0.000 0.798 143 S HN 0.706 nan 8.310 nan 0.000 0.477 144 I N -1.212 119.363 120.570 0.009 0.000 4.706 144 I HA 0.307 4.478 4.170 0.001 0.000 0.321 144 I C 1.652 177.771 176.117 0.004 0.000 1.249 144 I CA 0.239 61.547 61.300 0.014 0.000 1.321 144 I CB 0.029 38.049 38.000 0.034 0.000 1.342 144 I HN 0.356 nan 8.210 nan 0.000 0.463 145 A N 0.821 123.638 122.820 -0.005 0.000 3.661 145 A HA -0.267 4.054 4.320 0.001 0.000 0.269 145 A C 1.589 179.176 177.584 0.006 0.000 1.056 145 A CA 1.722 53.750 52.037 -0.014 0.000 1.159 145 A CB -2.171 16.816 19.000 -0.021 0.000 1.105 145 A HN 0.388 nan 8.150 nan 0.000 0.907 146 S N -1.184 114.528 115.700 0.020 0.000 2.511 146 S HA 0.375 4.846 4.470 0.001 0.000 0.214 146 S C 0.342 174.969 174.600 0.045 0.000 0.997 146 S CA 0.029 58.245 58.200 0.026 0.000 0.908 146 S CB 0.176 63.389 63.200 0.022 0.000 0.803 146 S HN 0.473 nan 8.310 nan 0.000 0.504 147 L N 3.338 124.602 121.223 0.068 0.000 2.255 147 L HA 0.281 4.622 4.340 0.001 0.000 0.289 147 L C 1.702 178.664 176.870 0.154 0.000 1.046 147 L CA 0.202 55.107 54.840 0.108 0.000 0.816 147 L CB 0.644 42.787 42.059 0.140 0.000 1.197 147 L HN 0.286 nan 8.230 nan 0.000 0.427 148 T N -1.152 113.482 114.554 0.133 0.000 2.937 148 T HA 0.015 4.366 4.350 0.001 0.000 0.260 148 T C 0.598 175.446 174.700 0.247 0.000 1.051 148 T CA 0.259 62.448 62.100 0.147 0.000 1.141 148 T CB 0.461 69.379 68.868 0.084 0.000 0.879 148 T HN 0.428 nan 8.240 nan 0.000 0.459 149 D N 0.549 121.059 120.400 0.183 0.000 2.256 149 D HA 0.245 4.886 4.640 0.001 0.000 0.246 149 D C 0.770 176.957 176.300 -0.188 0.000 1.042 149 D CA -0.466 53.582 54.000 0.080 0.000 0.841 149 D CB 2.373 43.168 40.800 -0.008 0.000 1.223 149 D HN 0.179 nan 8.370 nan 0.000 0.470 150 K N 2.871 122.746 120.400 -0.874 0.000 1.980 150 K HA -0.266 4.055 4.320 0.001 0.000 0.223 150 K C 0.839 177.010 176.600 -0.714 0.000 1.052 150 K CA 2.445 57.700 56.287 -1.721 0.000 0.974 150 K CB -0.099 31.299 32.500 -1.837 0.000 0.734 150 K HN 0.372 nan 8.250 nan 0.000 0.447 151 D N 0.231 120.341 120.400 -0.483 0.000 2.218 151 D HA -0.245 4.395 4.640 0.001 0.000 0.194 151 D C 1.849 178.041 176.300 -0.179 0.000 1.007 151 D CA 1.790 55.626 54.000 -0.272 0.000 0.879 151 D CB -0.090 40.596 40.800 -0.190 0.000 0.918 151 D HN 0.472 nan 8.370 nan 0.000 0.449 152 E N -0.165 119.945 120.200 -0.150 0.000 2.008 152 E HA -0.190 4.161 4.350 0.001 0.000 0.191 152 E C 2.019 178.594 176.600 -0.042 0.000 0.986 152 E CA 1.077 57.436 56.400 -0.067 0.000 0.807 152 E CB -0.227 29.457 29.700 -0.026 0.000 0.766 152 E HN 0.404 nan 8.360 nan 0.000 0.450 153 c N 1.001 119.590 118.600 -0.017 0.000 2.401 153 c HA -0.116 4.455 4.570 0.001 0.000 0.286 153 c C 2.571 176.670 174.090 0.015 0.000 1.332 153 c CA 0.666 57.033 56.329 0.064 0.000 1.795 153 c CB -1.225 41.436 42.510 0.250 0.000 1.922 153 c HN 0.537 nan 8.230 nan 0.000 0.520 154 L N 1.610 122.784 121.223 -0.082 0.000 1.961 154 L HA -0.028 4.313 4.340 0.001 0.000 0.209 154 L C 2.672 179.519 176.870 -0.039 0.000 1.075 154 L CA 2.089 56.878 54.840 -0.085 0.000 0.749 154 L CB -0.973 40.989 42.059 -0.162 0.000 0.890 154 L HN 0.242 nan 8.230 nan 0.000 0.433 155 K N -0.449 119.923 120.400 -0.047 0.000 2.089 155 K HA -0.161 4.159 4.320 0.001 0.000 0.210 155 K C 0.805 177.401 176.600 -0.006 0.000 1.048 155 K CA 1.260 57.532 56.287 -0.026 0.000 0.926 155 K CB -0.486 31.997 32.500 -0.028 0.000 0.714 155 K HN 0.281 nan 8.250 nan 0.000 0.448 156 L N -0.279 120.944 121.223 0.001 0.000 2.454 156 L HA 0.191 4.532 4.340 0.001 0.000 0.256 156 L C 1.309 178.194 176.870 0.026 0.000 1.136 156 L CA -0.698 54.151 54.840 0.016 0.000 0.804 156 L CB 0.420 42.492 42.059 0.022 0.000 1.181 156 L HN 0.130 nan 8.230 nan 0.000 0.469 157 G N -0.568 108.250 108.800 0.031 0.000 2.527 157 G HA2 0.435 4.396 3.960 0.001 0.000 0.279 157 G HA3 0.435 4.396 3.960 0.001 0.000 0.279 157 G C 0.129 175.060 174.900 0.052 0.000 1.374 157 G CA 0.257 45.380 45.100 0.038 0.000 1.053 157 G HN 1.092 nan 8.290 nan 0.000 0.539 158 G N -1.907 106.926 108.800 0.054 0.000 2.712 158 G HA2 -0.006 3.954 3.960 0.001 0.000 0.686 158 G HA3 -0.006 3.954 3.960 0.001 0.000 0.686 158 G C -0.641 174.313 174.900 0.090 0.000 1.321 158 G CA -0.097 45.043 45.100 0.067 0.000 0.813 158 G HN 0.685 nan 8.290 nan 0.000 0.599 159 K N 0.009 120.465 120.400 0.094 0.000 2.270 159 K HA 0.422 4.743 4.320 0.001 0.000 0.255 159 K C -0.408 176.292 176.600 0.166 0.000 0.936 159 K CA -0.806 55.553 56.287 0.121 0.000 0.809 159 K CB 2.222 34.769 32.500 0.079 0.000 1.131 159 K HN 0.541 nan 8.250 nan 0.000 0.427 160 W N 3.988 125.286 121.300 -0.005 0.000 2.433 160 W HA 0.213 4.874 4.660 0.002 0.000 0.315 160 W C -0.819 175.690 176.519 -0.017 0.000 1.087 160 W CA -0.321 57.015 57.345 -0.015 0.000 1.205 160 W CB 1.565 31.010 29.460 -0.024 0.000 1.288 160 W HN 0.614 nan 8.180 nan 0.000 0.504 161 T N 4.066 118.385 114.554 -0.391 0.000 2.864 161 T HA 0.376 4.727 4.350 0.001 0.000 0.310 161 T C -2.602 171.838 174.700 -0.434 0.000 1.040 161 T CA -2.160 59.781 62.100 -0.264 0.000 0.977 161 T CB 1.545 70.298 68.868 -0.192 0.000 0.976 161 T HN 0.131 nan 8.240 nan 0.000 0.459 162 P HA 0.048 nan 4.420 nan 0.000 0.263 162 P C 0.608 177.836 177.300 -0.120 0.000 1.175 162 P CA 0.080 63.121 63.100 -0.098 0.000 0.761 162 P CB 0.528 32.185 31.700 -0.072 0.000 0.794 163 S N 1.409 117.046 115.700 -0.104 0.000 2.710 163 S HA 0.380 4.851 4.470 0.001 0.000 0.224 163 S C 0.225 174.825 174.600 0.000 0.000 0.948 163 S CA -0.064 58.090 58.200 -0.077 0.000 0.949 163 S CB -0.648 62.498 63.200 -0.089 0.000 0.778 163 S HN 0.552 nan 8.310 nan 0.000 0.498 164 A N 1.640 124.493 122.820 0.055 0.000 2.398 164 A HA 0.697 5.018 4.320 0.001 0.000 0.301 164 A C -0.177 177.589 177.584 0.303 0.000 1.041 164 A CA -1.129 50.991 52.037 0.139 0.000 0.711 164 A CB 1.033 20.120 19.000 0.146 0.000 1.240 164 A HN 0.630 nan 8.150 nan 0.000 0.420 165 R N 0.884 121.527 120.500 0.239 0.000 2.637 165 R HA 0.594 4.935 4.340 0.001 0.000 0.269 165 R C 0.212 176.637 176.300 0.209 0.000 1.089 165 R CA 0.023 56.254 56.100 0.219 0.000 1.177 165 R CB 0.577 30.914 30.300 0.063 0.000 1.091 165 R HN 0.489 nan 8.270 nan 0.000 0.540 166 S N 1.247 116.848 115.700 -0.166 0.000 2.430 166 S HA 0.073 4.544 4.470 0.001 0.000 0.282 166 S C 0.770 175.534 174.600 0.274 0.000 1.186 166 S CA -0.729 57.312 58.200 -0.265 0.000 1.060 166 S CB 0.407 63.668 63.200 0.102 0.000 0.966 166 S HN 0.670 nan 8.310 nan 0.000 0.501 167 M N 4.628 124.385 119.600 0.262 0.000 2.098 167 M HA 0.102 4.582 4.480 0.001 0.000 0.262 167 M C 1.265 177.780 176.300 0.360 0.000 1.072 167 M CA 1.445 56.888 55.300 0.239 0.000 1.133 167 M CB -0.402 32.292 32.600 0.157 0.000 1.344 167 M HN 0.655 nan 8.290 nan 0.000 0.414 168 T N 1.598 116.317 114.554 0.276 0.000 2.863 168 T HA 0.511 4.861 4.350 0.001 0.000 0.285 168 T C -2.777 171.652 174.700 -0.452 0.000 1.009 168 T CA -2.459 59.640 62.100 -0.003 0.000 0.989 168 T CB 1.592 70.416 68.868 -0.074 0.000 1.004 168 T HN -0.021 nan 8.240 nan 0.000 0.455 169 P HA 0.231 nan 4.420 nan 0.000 0.267 169 P C -2.581 174.028 177.300 -1.151 0.000 1.205 169 P CA -1.213 60.659 63.100 -2.046 0.000 0.765 169 P CB -0.196 30.322 31.700 -1.969 0.000 0.828 170 P HA -0.012 nan 4.420 nan 0.000 0.267 170 P C -0.296 176.416 177.300 -0.980 0.000 1.201 170 P CA 0.646 63.041 63.100 -1.174 0.000 0.775 170 P CB 0.652 31.226 31.700 -1.876 0.000 0.854 171 E N 0.354 120.196 120.200 -0.596 0.000 2.429 171 E HA 0.623 4.973 4.350 0.001 0.000 0.276 171 E C -0.221 176.293 176.600 -0.142 0.000 0.953 171 E CA -1.077 55.142 56.400 -0.303 0.000 0.787 171 E CB 1.310 30.874 29.700 -0.227 0.000 1.307 171 E HN 0.669 nan 8.360 nan 0.000 0.458 172 G N 0.942 109.731 108.800 -0.019 0.000 2.782 172 G HA2 -0.265 3.696 3.960 0.001 0.000 0.228 172 G HA3 -0.265 3.696 3.960 0.001 0.000 0.228 172 G C -0.076 174.776 174.900 -0.080 0.000 1.372 172 G CA -0.080 44.983 45.100 -0.061 0.000 0.862 172 G HN 0.573 nan 8.290 nan 0.000 0.547 173 R N 0.741 121.082 120.500 -0.266 0.000 2.427 173 R HA 0.436 4.777 4.340 0.001 0.000 0.262 173 R C 1.509 177.775 176.300 -0.058 0.000 0.943 173 R CA 0.662 56.452 56.100 -0.517 0.000 1.081 173 R CB 0.196 30.041 30.300 -0.757 0.000 1.166 173 R HN 2.130 nan 8.270 nan 0.000 0.534 174 G N 2.574 111.383 108.800 0.015 0.000 2.801 174 G HA2 -0.376 3.585 3.960 0.001 0.000 0.244 174 G HA3 -0.376 3.585 3.960 0.001 0.000 0.244 174 G C -0.153 174.779 174.900 0.053 0.000 1.385 174 G CA 0.032 45.174 45.100 0.069 0.000 0.894 174 G HN 0.492 nan 8.290 nan 0.000 0.562 175 D N -0.598 119.842 120.400 0.066 0.000 2.046 175 D HA 0.460 5.101 4.640 0.001 0.000 0.249 175 D C 1.872 178.210 176.300 0.063 0.000 1.228 175 D CA 1.218 55.249 54.000 0.053 0.000 0.956 175 D CB -0.337 40.495 40.800 0.054 0.000 1.278 175 D HN 1.254 nan 8.370 nan 0.000 0.528 176 A N -1.421 121.433 122.820 0.057 0.000 1.970 176 A HA -0.090 4.231 4.320 0.001 0.000 0.216 176 A C 1.983 179.614 177.584 0.078 0.000 1.170 176 A CA 1.245 53.318 52.037 0.061 0.000 0.645 176 A CB -0.914 18.115 19.000 0.049 0.000 0.816 176 A HN 0.700 nan 8.150 nan 0.000 0.447 177 E N -0.529 119.717 120.200 0.078 0.000 2.511 177 E HA 0.167 4.518 4.350 0.001 0.000 0.196 177 E C 1.095 177.767 176.600 0.120 0.000 1.066 177 E CA 0.482 56.932 56.400 0.084 0.000 0.871 177 E CB -0.373 29.367 29.700 0.068 0.000 0.863 177 E HN 0.661 nan 8.360 nan 0.000 0.520 178 G N 1.093 109.979 108.800 0.144 0.000 2.153 178 G HA2 -0.273 3.688 3.960 0.001 0.000 0.252 178 G HA3 -0.273 3.688 3.960 0.001 0.000 0.252 178 G C 0.261 175.298 174.900 0.228 0.000 0.994 178 G CA 0.678 45.908 45.100 0.218 0.000 0.698 178 G HN 0.326 nan 8.290 nan 0.000 0.521 179 T N 0.474 115.127 114.554 0.165 0.000 2.909 179 T HA 0.641 4.992 4.350 0.001 0.000 0.289 179 T C 0.404 175.198 174.700 0.156 0.000 1.005 179 T CA 0.160 62.355 62.100 0.158 0.000 1.084 179 T CB 1.716 70.649 68.868 0.108 0.000 0.975 179 T HN 0.418 nan 8.240 nan 0.000 0.509 180 I N 2.422 123.102 120.570 0.183 0.000 2.531 180 I HA 0.237 4.408 4.170 0.001 0.000 0.283 180 I C -0.491 175.747 176.117 0.200 0.000 1.083 180 I CA -0.641 60.754 61.300 0.159 0.000 1.071 180 I CB 1.794 39.866 38.000 0.120 0.000 1.210 180 I HN 0.602 nan 8.210 nan 0.000 0.450 181 E N 6.924 127.207 120.200 0.139 0.000 2.035 181 E HA 0.279 4.630 4.350 0.001 0.000 0.271 181 E C -1.873 174.809 176.600 0.137 0.000 0.953 181 E CA -1.537 54.950 56.400 0.145 0.000 0.777 181 E CB 1.311 31.068 29.700 0.095 0.000 1.104 181 E HN 0.372 nan 8.360 nan 0.000 0.408 182 P HA -0.066 nan 4.420 nan 0.000 0.218 182 P C 0.826 178.199 177.300 0.121 0.000 1.149 182 P CA 1.076 64.256 63.100 0.134 0.000 0.817 182 P CB 0.306 32.116 31.700 0.184 0.000 0.785 183 G N -0.639 108.249 108.800 0.147 0.000 2.184 183 G HA2 -0.165 3.796 3.960 0.001 0.000 0.206 183 G HA3 -0.165 3.796 3.960 0.001 0.000 0.206 183 G C 0.257 175.242 174.900 0.141 0.000 0.995 183 G CA 0.195 45.365 45.100 0.118 0.000 0.651 183 G HN 0.478 nan 8.290 nan 0.000 0.511 184 D N 0.702 121.227 120.400 0.208 0.000 2.538 184 D HA 0.404 5.044 4.640 0.001 0.000 0.234 184 D C 1.665 178.150 176.300 0.309 0.000 1.191 184 D CA 0.451 54.601 54.000 0.249 0.000 0.828 184 D CB -0.291 40.683 40.800 0.290 0.000 0.981 184 D HN 1.507 nan 8.370 nan 0.000 0.490 185 G N 0.294 109.212 108.800 0.196 0.000 2.579 185 G HA2 -0.316 3.644 3.960 0.001 0.000 0.222 185 G HA3 -0.316 3.644 3.960 0.001 0.000 0.222 185 G C 0.019 174.949 174.900 0.050 0.000 1.201 185 G CA -0.171 44.985 45.100 0.093 0.000 0.710 185 G HN 0.361 nan 8.290 nan 0.000 0.516 186 Y N 1.056 121.393 120.300 0.061 0.000 2.480 186 Y HA 0.486 5.036 4.550 0.001 0.000 0.338 186 Y C 1.006 176.818 175.900 -0.146 0.000 1.220 186 Y CA 0.125 58.190 58.100 -0.058 0.000 1.430 186 Y CB 1.048 39.531 38.460 0.038 0.000 1.311 186 Y HN 0.248 nan 8.280 nan 0.000 0.575 187 V N 1.355 121.133 119.914 -0.226 0.000 3.040 187 V HA 0.490 4.611 4.120 0.001 0.000 0.312 187 V C -1.118 174.673 176.094 -0.504 0.000 1.115 187 V CA -1.362 60.827 62.300 -0.186 0.000 0.998 187 V CB 2.010 33.786 31.823 -0.078 0.000 1.042 187 V HN 0.777 nan 8.190 nan 0.000 0.433 188 W N 0.266 121.622 121.300 0.093 0.000 3.083 188 W HA 0.649 5.309 4.660 0.001 0.000 0.333 188 W C -0.459 176.137 176.519 0.127 0.000 1.217 188 W CA -0.454 56.944 57.345 0.088 0.000 1.170 188 W CB 1.502 30.945 29.460 -0.029 0.000 1.437 188 W HN 0.490 nan 8.180 nan 0.000 0.557 189 E N 2.139 122.616 120.200 0.462 0.000 2.235 189 E HA 0.142 4.493 4.350 0.001 0.000 0.252 189 E C -1.303 175.583 176.600 0.478 0.000 0.886 189 E CA -0.911 55.714 56.400 0.375 0.000 0.767 189 E CB 1.023 30.877 29.700 0.257 0.000 1.205 189 E HN 0.492 nan 8.360 nan 0.000 0.421 190 Y N 4.712 125.266 120.300 0.425 0.000 2.788 190 Y HA -0.061 4.490 4.550 0.001 0.000 0.341 190 Y C 0.056 176.107 175.900 0.252 0.000 1.258 190 Y CA 0.944 59.284 58.100 0.401 0.000 1.503 190 Y CB 0.545 39.190 38.460 0.308 0.000 1.325 190 Y HN 0.639 nan 8.280 nan 0.000 0.614 191 L N 5.008 125.882 121.223 -0.583 0.000 2.678 191 L HA 0.327 4.668 4.340 0.001 0.000 0.211 191 L C -0.670 176.046 176.870 -0.257 0.000 1.043 191 L CA 0.071 54.799 54.840 -0.187 0.000 0.881 191 L CB 0.263 42.427 42.059 0.175 0.000 1.361 191 L HN 0.701 nan 8.230 nan 0.000 0.484 192 F N -1.873 117.528 119.950 -0.915 0.000 3.031 192 F HA 0.503 5.031 4.527 0.002 0.000 0.326 192 F C -1.276 174.436 175.800 -0.147 0.000 1.143 192 F CA -1.193 56.560 58.000 -0.413 0.000 0.871 192 F CB 1.307 40.288 39.000 -0.031 0.000 1.377 192 F HN -0.176 nan 8.300 nan 0.000 0.462 193 E N 1.069 121.388 120.200 0.199 0.000 2.277 193 E HA 0.715 5.066 4.350 0.001 0.000 0.266 193 E C -1.813 174.920 176.600 0.222 0.000 0.901 193 E CA -0.984 55.476 56.400 0.100 0.000 0.782 193 E CB 2.420 32.237 29.700 0.196 0.000 1.228 193 E HN 0.673 nan 8.360 nan 0.000 0.424 194 I N 4.520 125.137 120.570 0.078 0.000 2.389 194 I HA 0.354 4.525 4.170 0.001 0.000 0.288 194 I C -2.176 173.825 176.117 -0.194 0.000 0.999 194 I CA -2.434 58.884 61.300 0.029 0.000 1.129 194 I CB 1.868 39.887 38.000 0.032 0.000 1.288 194 I HN 0.387 nan 8.210 nan 0.000 0.444 195 P HA 0.203 nan 4.420 nan 0.000 0.275 195 P C -2.392 174.709 177.300 -0.332 0.000 1.228 195 P CA -1.474 61.417 63.100 -0.347 0.000 0.786 195 P CB 0.636 32.058 31.700 -0.463 0.000 0.927 196 P HA -0.293 nan 4.420 nan 0.000 0.214 196 P C 1.181 178.344 177.300 -0.229 0.000 1.172 196 P CA 2.294 65.259 63.100 -0.226 0.000 0.925 196 P CB -0.445 31.172 31.700 -0.137 0.000 0.793 197 D N -1.209 119.080 120.400 -0.185 0.000 2.133 197 D HA -0.163 4.478 4.640 0.001 0.000 0.195 197 D C 1.578 177.782 176.300 -0.159 0.000 0.997 197 D CA 1.282 55.195 54.000 -0.145 0.000 0.840 197 D CB -1.148 39.580 40.800 -0.120 0.000 0.947 197 D HN 0.010 nan 8.370 nan 0.000 0.452 198 V N 0.999 120.785 119.914 -0.214 0.000 2.221 198 V HA -0.286 3.834 4.120 0.001 0.000 0.240 198 V C 2.847 178.785 176.094 -0.260 0.000 1.041 198 V CA 2.242 64.432 62.300 -0.184 0.000 0.991 198 V CB -1.084 30.632 31.823 -0.178 0.000 0.634 198 V HN 0.506 nan 8.190 nan 0.000 0.450 199 S N 0.261 115.676 115.700 -0.474 0.000 2.400 199 S HA -0.274 4.197 4.470 0.001 0.000 0.234 199 S C 1.902 176.192 174.600 -0.515 0.000 1.049 199 S CA 2.257 59.957 58.200 -0.834 0.000 1.039 199 S CB -0.915 61.176 63.200 -1.848 0.000 0.856 199 S HN 0.518 nan 8.310 nan 0.000 0.465 200 I N 1.905 122.277 120.570 -0.330 0.000 2.233 200 I HA -0.132 4.039 4.170 0.001 0.000 0.243 200 I C 2.153 178.225 176.117 -0.076 0.000 1.093 200 I CA 1.501 62.712 61.300 -0.149 0.000 1.380 200 I CB -0.443 37.494 38.000 -0.106 0.000 1.067 200 I HN 0.327 nan 8.210 nan 0.000 0.413 201 N N 0.088 118.742 118.700 -0.076 0.000 2.436 201 N HA 0.011 4.751 4.740 0.001 0.000 0.178 201 N C 1.700 177.206 175.510 -0.007 0.000 1.026 201 N CA 0.667 53.709 53.050 -0.014 0.000 0.880 201 N CB 0.051 38.541 38.487 0.006 0.000 1.061 201 N HN 0.100 nan 8.380 nan 0.000 0.434 202 R N -0.399 120.079 120.500 -0.037 0.000 2.254 202 R HA 0.295 4.635 4.340 0.001 0.000 0.195 202 R C 0.305 176.599 176.300 -0.009 0.000 0.957 202 R CA 0.015 56.104 56.100 -0.019 0.000 1.024 202 R CB -0.589 29.705 30.300 -0.010 0.000 0.952 202 R HN 0.178 nan 8.270 nan 0.000 0.484 203 C N 0.973 120.245 119.300 -0.047 0.000 2.345 203 C HA 0.611 5.072 4.460 0.001 0.000 0.369 203 C C 1.321 176.379 174.990 0.114 0.000 1.273 203 C CA -0.211 58.822 59.018 0.026 0.000 2.310 203 C CB 1.636 29.302 27.740 -0.123 0.000 2.219 203 C HN 0.599 nan 8.230 nan 0.000 0.587 204 T N -1.444 113.246 114.554 0.227 0.000 2.618 204 T HA 0.295 4.646 4.350 0.001 0.000 0.293 204 T C 0.382 175.250 174.700 0.280 0.000 1.093 204 T CA -0.152 62.087 62.100 0.233 0.000 1.061 204 T CB 0.532 69.528 68.868 0.212 0.000 1.498 204 T HN 0.648 nan 8.240 nan 0.000 0.494 205 N N -0.088 118.750 118.700 0.230 0.000 2.409 205 N HA 0.041 4.781 4.740 0.001 0.000 0.179 205 N C 1.287 176.907 175.510 0.183 0.000 1.032 205 N CA 0.838 54.013 53.050 0.210 0.000 0.898 205 N CB -0.108 38.491 38.487 0.186 0.000 0.971 205 N HN 0.736 nan 8.380 nan 0.000 0.441 206 E N -1.513 118.796 120.200 0.182 0.000 2.290 206 E HA 0.098 4.449 4.350 0.001 0.000 0.197 206 E C -0.495 176.006 176.600 -0.165 0.000 0.948 206 E CA 0.282 56.707 56.400 0.041 0.000 0.895 206 E CB 0.285 30.058 29.700 0.122 0.000 0.865 206 E HN 0.305 nan 8.360 nan 0.000 0.486 207 Y N 0.426 120.806 120.300 0.134 0.000 2.545 207 Y HA 0.434 4.984 4.550 0.001 0.000 0.348 207 Y C -0.042 175.958 175.900 0.168 0.000 1.002 207 Y CA -1.373 56.802 58.100 0.125 0.000 1.039 207 Y CB 1.590 40.099 38.460 0.081 0.000 1.271 207 Y HN -0.098 nan 8.280 nan 0.000 0.467 208 I N -0.729 120.029 120.570 0.312 0.000 2.603 208 I HA 0.809 4.980 4.170 0.001 0.000 0.300 208 I C -1.097 175.149 176.117 0.215 0.000 1.017 208 I CA -1.156 60.327 61.300 0.305 0.000 1.098 208 I CB 1.654 39.862 38.000 0.347 0.000 1.279 208 I HN 0.278 nan 8.210 nan 0.000 0.437 209 V N 4.886 124.896 119.914 0.160 0.000 3.003 209 V HA 0.367 4.488 4.120 0.001 0.000 0.305 209 V C 0.100 176.237 176.094 0.072 0.000 1.078 209 V CA -0.312 62.023 62.300 0.059 0.000 1.083 209 V CB 1.604 33.466 31.823 0.064 0.000 1.039 209 V HN 0.596 nan 8.190 nan 0.000 0.481 210 V N 4.180 123.952 119.914 -0.236 0.000 2.567 210 V HA 0.341 4.462 4.120 0.001 0.000 0.298 210 V C -2.441 173.121 176.094 -0.886 0.000 1.047 210 V CA -1.468 60.532 62.300 -0.499 0.000 0.880 210 V CB 2.039 33.574 31.823 -0.481 0.000 1.009 210 V HN 0.780 nan 8.190 nan 0.000 0.429 211 P HA -0.009 nan 4.420 nan 0.000 0.266 211 P C -0.650 176.123 177.300 -0.878 0.000 1.195 211 P CA -0.016 62.274 63.100 -1.350 0.000 0.768 211 P CB 0.662 31.031 31.700 -2.219 0.000 0.838 212 W N 3.289 124.230 121.300 -0.598 0.000 2.184 212 W HA 0.196 4.857 4.660 0.001 0.000 0.338 212 W C -1.142 175.176 176.519 -0.334 0.000 1.257 212 W CA -1.760 55.333 57.345 -0.419 0.000 1.243 212 W CB -0.750 28.501 29.460 -0.348 0.000 1.122 212 W HN 0.446 nan 8.180 nan 0.000 0.585 213 P HA -0.308 nan 4.420 nan 0.000 0.218 213 P C 1.282 178.557 177.300 -0.042 0.000 1.152 213 P CA 1.895 65.021 63.100 0.043 0.000 0.857 213 P CB 0.316 32.114 31.700 0.163 0.000 0.787 214 E N -0.087 120.116 120.200 0.005 0.000 1.993 214 E HA -0.195 4.156 4.350 0.001 0.000 0.198 214 E C 2.056 178.600 176.600 -0.094 0.000 0.999 214 E CA 1.410 57.785 56.400 -0.043 0.000 0.850 214 E CB -1.105 28.601 29.700 0.009 0.000 0.796 214 E HN 0.503 nan 8.360 nan 0.000 0.482 215 E N 1.099 121.284 120.200 -0.026 0.000 2.253 215 E HA -0.243 4.108 4.350 0.001 0.000 0.202 215 E C 2.146 178.713 176.600 -0.055 0.000 1.014 215 E CA 1.242 57.647 56.400 0.008 0.000 0.823 215 E CB -0.385 29.374 29.700 0.098 0.000 0.736 215 E HN 0.080 nan 8.360 nan 0.000 0.478 216 L N 1.589 122.664 121.223 -0.247 0.000 2.005 216 L HA -0.120 4.221 4.340 0.001 0.000 0.207 216 L C 2.501 179.208 176.870 -0.272 0.000 1.072 216 L CA 2.073 56.719 54.840 -0.324 0.000 0.744 216 L CB -0.575 41.191 42.059 -0.489 0.000 0.895 216 L HN 0.049 nan 8.230 nan 0.000 0.433 217 K N -0.705 119.370 120.400 -0.543 0.000 2.097 217 K HA -0.247 4.074 4.320 0.001 0.000 0.206 217 K C 1.975 178.376 176.600 -0.331 0.000 1.049 217 K CA 1.606 57.383 56.287 -0.849 0.000 0.933 217 K CB -0.006 31.980 32.500 -0.858 0.000 0.717 217 K HN 0.305 nan 8.250 nan 0.000 0.442 218 E N 0.589 120.688 120.200 -0.169 0.000 2.347 218 E HA -0.126 4.225 4.350 0.001 0.000 0.196 218 E C -0.482 176.120 176.600 0.003 0.000 1.008 218 E CA 0.842 57.206 56.400 -0.059 0.000 0.852 218 E CB 0.300 29.987 29.700 -0.022 0.000 0.783 218 E HN 0.209 nan 8.360 nan 0.000 0.505 219 D N -1.822 118.606 120.400 0.048 0.000 3.709 219 D HA 0.095 4.736 4.640 0.001 0.000 0.246 219 D C -2.341 174.090 176.300 0.218 0.000 1.445 219 D CA -0.945 53.121 54.000 0.109 0.000 0.861 219 D CB 0.268 41.136 40.800 0.113 0.000 1.433 219 D HN -0.089 nan 8.370 nan 0.000 0.723 220 P HA -0.119 nan 4.420 nan 0.000 0.224 220 P C 1.285 178.784 177.300 0.332 0.000 1.142 220 P CA 1.370 64.681 63.100 0.352 0.000 0.778 220 P CB 0.107 32.007 31.700 0.333 0.000 0.764 221 T N -3.099 111.571 114.554 0.193 0.000 2.942 221 T HA -0.056 4.294 4.350 0.001 0.000 0.265 221 T C 1.869 176.609 174.700 0.067 0.000 1.062 221 T CA 0.356 62.530 62.100 0.123 0.000 1.139 221 T CB -0.582 68.319 68.868 0.055 0.000 0.883 221 T HN 0.075 nan 8.240 nan 0.000 0.468 222 R N -0.185 120.316 120.500 0.003 0.000 2.241 222 R HA -0.045 4.296 4.340 0.001 0.000 0.224 222 R C 0.379 176.373 176.300 -0.510 0.000 1.101 222 R CA 0.991 56.917 56.100 -0.290 0.000 0.995 222 R CB -0.076 29.991 30.300 -0.388 0.000 0.870 222 R HN 0.574 nan 8.270 nan 0.000 0.463 223 W N -0.989 120.382 121.300 0.118 0.000 2.653 223 W HA 0.398 5.059 4.660 0.001 0.000 0.391 223 W C 0.876 177.569 176.519 0.289 0.000 0.962 223 W CA 0.028 57.485 57.345 0.186 0.000 1.900 223 W CB 0.494 30.035 29.460 0.135 0.000 1.176 223 W HN 0.134 nan 8.180 nan 0.000 0.582 224 G N 0.640 109.663 108.800 0.371 0.000 2.212 224 G HA2 -0.444 3.517 3.960 0.001 0.000 0.267 224 G HA3 -0.444 3.517 3.960 0.001 0.000 0.267 224 G C 0.482 175.695 174.900 0.522 0.000 1.002 224 G CA 1.012 46.348 45.100 0.393 0.000 0.729 224 G HN 0.528 nan 8.290 nan 0.000 0.517 225 Y N 0.735 121.236 120.300 0.335 0.000 2.482 225 Y HA 0.126 4.676 4.550 0.001 0.000 0.270 225 Y C 2.567 178.587 175.900 0.199 0.000 1.152 225 Y CA 0.941 59.215 58.100 0.290 0.000 1.292 225 Y CB 0.244 38.870 38.460 0.276 0.000 1.070 225 Y HN 0.622 nan 8.280 nan 0.000 0.528 226 E N -0.820 119.501 120.200 0.202 0.000 2.233 226 E HA -0.271 4.080 4.350 0.001 0.000 0.199 226 E C 0.386 176.966 176.600 -0.034 0.000 1.004 226 E CA 1.784 58.225 56.400 0.068 0.000 0.819 226 E CB -0.266 29.476 29.700 0.069 0.000 0.738 226 E HN 0.433 nan 8.360 nan 0.000 0.478 227 D N 0.747 121.134 120.400 -0.022 0.000 2.363 227 D HA 0.031 4.671 4.640 0.001 0.000 0.214 227 D C 0.011 176.254 176.300 -0.097 0.000 1.093 227 D CA -0.150 53.821 54.000 -0.047 0.000 0.837 227 D CB -0.270 40.530 40.800 0.000 0.000 0.948 227 D HN 0.154 nan 8.370 nan 0.000 0.507 228 N N 1.505 120.055 118.700 -0.250 0.000 2.454 228 N HA -0.012 4.729 4.740 0.001 0.000 0.260 228 N C 0.670 176.110 175.510 -0.117 0.000 1.218 228 N CA 0.254 53.091 53.050 -0.354 0.000 0.904 228 N CB 0.952 38.782 38.487 -1.094 0.000 1.065 228 N HN 0.104 nan 8.380 nan 0.000 0.462 229 L N 2.279 123.565 121.223 0.106 0.000 2.642 229 L HA -0.004 4.337 4.340 0.001 0.000 0.233 229 L C 2.233 179.256 176.870 0.256 0.000 1.077 229 L CA 0.349 55.389 54.840 0.333 0.000 0.879 229 L CB -0.144 42.015 42.059 0.165 0.000 1.151 229 L HN 0.646 nan 8.230 nan 0.000 0.495 230 T N -2.289 112.343 114.554 0.129 0.000 3.007 230 T HA -0.184 4.167 4.350 0.001 0.000 0.270 230 T C 1.741 176.420 174.700 -0.036 0.000 1.107 230 T CA 0.501 62.624 62.100 0.039 0.000 1.118 230 T CB -0.453 68.461 68.868 0.076 0.000 0.889 230 T HN 0.580 nan 8.240 nan 0.000 0.506 231 W N 2.000 123.141 121.300 -0.264 0.000 2.364 231 W HA -0.066 4.595 4.660 0.001 0.000 0.281 231 W C 1.046 177.354 176.519 -0.353 0.000 1.219 231 W CA 0.637 57.679 57.345 -0.505 0.000 1.220 231 W CB -1.098 27.821 29.460 -0.901 0.000 1.127 231 W HN 0.349 nan 8.180 nan 0.000 0.556 232 Q N 1.237 120.306 119.800 -1.218 0.000 2.594 232 Q HA -0.171 4.170 4.340 0.001 0.000 0.219 232 Q C 1.908 177.577 176.000 -0.553 0.000 0.980 232 Q CA 1.750 56.880 55.803 -1.122 0.000 0.962 232 Q CB -0.108 28.179 28.738 -0.751 0.000 0.987 232 Q HN 0.783 nan 8.270 nan 0.000 0.553 233 Q N -1.846 117.721 119.800 -0.388 0.000 1.969 233 Q HA -0.084 4.257 4.340 0.001 0.000 0.177 233 Q C 0.389 176.294 176.000 -0.158 0.000 0.686 233 Q CA 0.599 56.264 55.803 -0.230 0.000 0.788 233 Q CB -0.191 28.445 28.738 -0.169 0.000 1.223 233 Q HN 0.201 nan 8.270 nan 0.000 0.391 234 D N 1.167 121.492 120.400 -0.126 0.000 2.340 234 D HA -0.001 4.640 4.640 0.001 0.000 0.220 234 D C -0.040 176.246 176.300 -0.022 0.000 1.039 234 D CA 0.824 54.787 54.000 -0.062 0.000 0.866 234 D CB -0.126 40.679 40.800 0.008 0.000 0.913 234 D HN 0.401 nan 8.370 nan 0.000 0.523 235 D N -0.310 120.041 120.400 -0.081 0.000 2.692 235 D HA -0.301 4.340 4.640 0.001 0.000 0.233 235 D C -0.750 175.710 176.300 0.267 0.000 1.172 235 D CA 0.468 54.483 54.000 0.026 0.000 0.636 235 D CB -1.721 39.135 40.800 0.093 0.000 1.028 235 D HN 0.287 nan 8.370 nan 0.000 0.419 236 F N -3.418 116.688 119.950 0.260 0.000 3.058 236 F HA -0.155 4.372 4.527 0.001 0.000 0.295 236 F C 1.554 177.416 175.800 0.103 0.000 0.875 236 F CA 0.624 58.764 58.000 0.234 0.000 1.150 236 F CB -1.678 37.432 39.000 0.183 0.000 1.175 236 F HN 0.296 nan 8.300 nan 0.000 0.599 237 G N 0.299 109.241 108.800 0.237 0.000 3.581 237 G HA2 0.298 4.259 3.960 0.001 0.000 0.255 237 G HA3 0.298 4.259 3.960 0.001 0.000 0.255 237 G C 1.072 176.096 174.900 0.207 0.000 1.121 237 G CA 0.042 45.315 45.100 0.287 0.000 1.739 237 G HN 0.370 nan 8.290 nan 0.000 0.646 238 L N 1.658 122.890 121.223 0.015 0.000 2.017 238 L HA -0.062 4.278 4.340 0.001 0.000 0.208 238 L C 2.836 179.612 176.870 -0.155 0.000 1.073 238 L CA 1.784 56.543 54.840 -0.136 0.000 0.745 238 L CB -0.343 41.435 42.059 -0.468 0.000 0.894 238 L HN 0.544 nan 8.230 nan 0.000 0.432 239 I N -3.405 117.020 120.570 -0.242 0.000 2.315 239 I HA -0.355 3.815 4.170 0.001 0.000 0.251 239 I C 2.125 178.087 176.117 -0.259 0.000 1.125 239 I CA 1.766 62.871 61.300 -0.324 0.000 1.392 239 I CB -1.105 36.634 38.000 -0.434 0.000 1.065 239 I HN 0.222 nan 8.210 nan 0.000 0.424 240 Y N 1.454 121.725 120.300 -0.048 0.000 2.243 240 Y HA -0.000 4.551 4.550 0.002 0.000 0.293 240 Y C 2.915 178.820 175.900 0.008 0.000 1.124 240 Y CA 1.138 59.236 58.100 -0.003 0.000 1.159 240 Y CB -0.395 38.076 38.460 0.019 0.000 1.008 240 Y HN -0.044 nan 8.280 nan 0.000 0.527 241 R N -0.085 120.516 120.500 0.169 0.000 2.091 241 R HA -0.121 4.219 4.340 0.001 0.000 0.238 241 R C 1.777 178.133 176.300 0.093 0.000 1.136 241 R CA 1.814 57.987 56.100 0.122 0.000 0.959 241 R CB -0.635 29.733 30.300 0.114 0.000 0.856 241 R HN 0.348 nan 8.270 nan 0.000 0.437 242 V N -1.419 118.525 119.914 0.051 0.000 3.577 242 V HA 0.189 4.310 4.120 0.001 0.000 0.294 242 V C 0.027 176.143 176.094 0.037 0.000 1.317 242 V CA -0.244 62.090 62.300 0.057 0.000 1.169 242 V CB -0.729 31.125 31.823 0.052 0.000 1.011 242 V HN 0.213 nan 8.190 nan 0.000 0.426 243 K N 0.539 120.959 120.400 0.032 0.000 3.451 243 K HA -0.183 4.138 4.320 0.001 0.000 0.273 243 K C 0.502 177.094 176.600 -0.013 0.000 0.944 243 K CA 0.525 56.828 56.287 0.026 0.000 0.734 243 K CB -1.553 30.985 32.500 0.063 0.000 1.437 243 K HN 0.956 nan 8.250 nan 0.000 0.454 244 A N 1.938 124.701 122.820 -0.094 0.000 2.354 244 A HA 0.437 4.758 4.320 0.001 0.000 0.269 244 A C 0.755 178.261 177.584 -0.129 0.000 1.109 244 A CA 0.177 52.136 52.037 -0.129 0.000 0.800 244 A CB 0.196 19.039 19.000 -0.262 0.000 1.045 244 A HN 0.649 nan 8.150 nan 0.000 0.489 245 N N -0.951 117.714 118.700 -0.059 0.000 2.194 245 N HA 0.107 4.848 4.740 0.001 0.000 0.233 245 N C -0.872 174.722 175.510 0.139 0.000 1.392 245 N CA -0.029 53.021 53.050 -0.000 0.000 0.790 245 N CB 0.131 38.656 38.487 0.064 0.000 1.291 245 N HN 0.277 nan 8.380 nan 0.000 0.518 246 T N 1.181 115.773 114.554 0.062 0.000 2.881 246 T HA 0.544 4.895 4.350 0.001 0.000 0.290 246 T C -0.545 174.154 174.700 -0.003 0.000 1.000 246 T CA -0.411 61.755 62.100 0.110 0.000 0.978 246 T CB 1.565 70.466 68.868 0.054 0.000 0.997 246 T HN 0.102 nan 8.240 nan 0.000 0.443 247 I N 2.477 123.100 120.570 0.088 0.000 2.412 247 I HA 0.514 4.685 4.170 0.001 0.000 0.296 247 I C 0.302 176.344 176.117 -0.125 0.000 0.987 247 I CA -0.929 60.330 61.300 -0.068 0.000 1.180 247 I CB 1.785 39.760 38.000 -0.041 0.000 1.340 247 I HN 0.272 nan 8.210 nan 0.000 0.455 248 R N 5.669 126.047 120.500 -0.204 0.000 2.310 248 R HA 0.448 4.789 4.340 0.001 0.000 0.324 248 R C -1.483 174.725 176.300 -0.152 0.000 0.955 248 R CA -0.603 55.425 56.100 -0.119 0.000 0.830 248 R CB 0.862 31.082 30.300 -0.134 0.000 1.154 248 R HN 0.304 nan 8.270 nan 0.000 0.458 249 F N 3.170 122.980 119.950 -0.233 0.000 2.399 249 F HA 0.312 4.840 4.527 0.001 0.000 0.342 249 F C 0.865 176.578 175.800 -0.145 0.000 1.106 249 F CA -0.122 57.761 58.000 -0.195 0.000 1.196 249 F CB 0.843 39.682 39.000 -0.268 0.000 1.163 249 F HN 0.130 nan 8.300 nan 0.000 0.547 250 K N 2.989 123.391 120.400 0.002 0.000 2.764 250 K HA 0.668 4.989 4.320 0.001 0.000 0.239 250 K C -1.298 175.193 176.600 -0.182 0.000 1.048 250 K CA -0.020 56.205 56.287 -0.104 0.000 1.057 250 K CB 1.103 33.538 32.500 -0.108 0.000 1.251 250 K HN 0.771 nan 8.250 nan 0.000 0.524 251 A N 2.579 125.276 122.820 -0.204 0.000 2.616 251 A HA 0.867 5.188 4.320 0.001 0.000 0.253 251 A C -1.565 175.772 177.584 -0.410 0.000 1.239 251 A CA -0.453 51.475 52.037 -0.181 0.000 0.914 251 A CB 0.818 19.831 19.000 0.022 0.000 1.454 251 A HN 0.455 nan 8.150 nan 0.000 0.460 252 Y N -1.132 119.221 120.300 0.088 0.000 2.470 252 Y HA 0.489 5.040 4.550 0.001 0.000 0.341 252 Y C -0.655 175.286 175.900 0.068 0.000 1.021 252 Y CA -0.483 57.659 58.100 0.070 0.000 1.025 252 Y CB 2.032 40.527 38.460 0.059 0.000 1.266 252 Y HN 0.453 nan 8.280 nan 0.000 0.448 253 L N 4.215 125.553 121.223 0.192 0.000 2.283 253 L HA 0.396 4.737 4.340 0.001 0.000 0.281 253 L C -0.931 175.970 176.870 0.050 0.000 1.033 253 L CA -0.530 54.337 54.840 0.046 0.000 0.848 253 L CB 0.595 42.485 42.059 -0.281 0.000 1.226 253 L HN 0.601 nan 8.230 nan 0.000 0.429 254 D N 0.667 121.110 120.400 0.071 0.000 2.304 254 D HA 0.124 4.765 4.640 0.001 0.000 0.250 254 D C 1.029 177.148 176.300 -0.302 0.000 1.107 254 D CA 0.109 54.067 54.000 -0.071 0.000 0.885 254 D CB 1.643 42.399 40.800 -0.073 0.000 1.192 254 D HN 0.324 nan 8.370 nan 0.000 0.436 255 S N 0.687 116.153 115.700 -0.390 0.000 2.447 255 S HA -0.128 4.343 4.470 0.001 0.000 0.233 255 S C 2.019 176.207 174.600 -0.686 0.000 1.006 255 S CA 0.019 57.786 58.200 -0.721 0.000 0.957 255 S CB 0.022 63.018 63.200 -0.340 0.000 0.773 255 S HN 0.465 nan 8.310 nan 0.000 0.507 256 V N 0.615 120.272 119.914 -0.428 0.000 2.568 256 V HA -0.192 3.929 4.120 0.001 0.000 0.253 256 V C 1.683 177.536 176.094 -0.402 0.000 1.072 256 V CA 1.624 63.703 62.300 -0.368 0.000 1.084 256 V CB -0.607 31.008 31.823 -0.347 0.000 0.676 256 V HN 0.503 nan 8.190 nan 0.000 0.469 257 Y N 0.783 120.801 120.300 -0.469 0.000 2.314 257 Y HA 0.082 4.633 4.550 0.001 0.000 0.293 257 Y C 1.214 176.850 175.900 -0.440 0.000 1.129 257 Y CA 0.910 58.670 58.100 -0.567 0.000 1.201 257 Y CB -0.152 37.889 38.460 -0.699 0.000 0.999 257 Y HN 0.555 nan 8.280 nan 0.000 0.541 258 F N -0.924 119.048 119.950 0.037 0.000 2.449 258 F HA 0.506 5.034 4.527 0.001 0.000 0.329 258 F C -2.003 173.848 175.800 0.086 0.000 1.245 258 F CA -3.517 54.558 58.000 0.124 0.000 1.193 258 F CB -0.112 39.063 39.000 0.291 0.000 1.425 258 F HN -0.246 nan 8.300 nan 0.000 0.544 259 P HA -0.242 nan 4.420 nan 0.000 0.218 259 P C 0.024 177.402 177.300 0.130 0.000 1.154 259 P CA 1.583 64.714 63.100 0.051 0.000 0.872 259 P CB 0.312 32.027 31.700 0.025 0.000 0.790 260 E N -0.531 119.777 120.200 0.180 0.000 2.069 260 E HA 0.453 4.804 4.350 0.001 0.000 0.254 260 E C 0.638 177.367 176.600 0.215 0.000 1.088 260 E CA -0.248 56.251 56.400 0.164 0.000 1.017 260 E CB 0.409 30.181 29.700 0.120 0.000 1.226 260 E HN 0.266 nan 8.360 nan 0.000 0.458 261 A N 0.612 123.592 122.820 0.267 0.000 2.264 261 A HA 0.280 4.601 4.320 0.001 0.000 0.150 261 A C 0.575 178.336 177.584 0.295 0.000 1.931 261 A CA 0.376 52.575 52.037 0.270 0.000 1.453 261 A CB 0.143 19.322 19.000 0.297 0.000 1.599 261 A HN 0.261 nan 8.150 nan 0.000 0.338 262 A N 1.166 124.183 122.820 0.328 0.000 2.923 262 A HA 0.711 5.032 4.320 0.001 0.000 0.343 262 A C -0.664 176.992 177.584 0.121 0.000 1.199 262 A CA -0.120 52.058 52.037 0.235 0.000 0.878 262 A CB -0.476 18.667 19.000 0.238 0.000 1.104 262 A HN 0.418 nan 8.150 nan 0.000 0.483 263 L N 0.815 122.099 121.223 0.102 0.000 2.401 263 L HA 0.445 4.786 4.340 0.001 0.000 0.266 263 L C -2.454 174.449 176.870 0.055 0.000 0.991 263 L CA -2.398 52.481 54.840 0.064 0.000 0.818 263 L CB 2.232 44.327 42.059 0.060 0.000 1.321 263 L HN 0.191 nan 8.230 nan 0.000 0.413 264 P HA -0.092 nan 4.420 nan 0.000 0.228 264 P C 0.559 177.880 177.300 0.034 0.000 1.031 264 P CA 1.264 64.383 63.100 0.033 0.000 0.917 264 P CB -0.155 31.559 31.700 0.024 0.000 0.847 265 G N 2.124 110.946 108.800 0.037 0.000 2.189 265 G HA2 -0.191 3.770 3.960 0.001 0.000 0.113 265 G HA3 -0.191 3.770 3.960 0.001 0.000 0.113 265 G C 0.024 174.950 174.900 0.043 0.000 1.038 265 G CA -0.570 44.549 45.100 0.033 0.000 0.704 265 G HN 0.656 nan 8.290 nan 0.000 0.490 266 N N 0.423 119.158 118.700 0.058 0.000 2.423 266 N HA 0.277 5.018 4.740 0.001 0.000 0.275 266 N C 1.623 177.170 175.510 0.060 0.000 1.283 266 N CA 0.165 53.264 53.050 0.081 0.000 0.932 266 N CB 0.551 39.106 38.487 0.113 0.000 1.185 266 N HN 0.268 nan 8.380 nan 0.000 0.483 267 K N 2.805 123.234 120.400 0.049 0.000 2.211 267 K HA 0.053 4.374 4.320 0.001 0.000 0.204 267 K C 1.096 177.705 176.600 0.014 0.000 1.047 267 K CA 0.969 57.266 56.287 0.017 0.000 0.935 267 K CB -0.599 31.903 32.500 0.003 0.000 0.728 267 K HN 0.860 nan 8.250 nan 0.000 0.452 268 G N -0.259 108.581 108.800 0.066 0.000 2.660 268 G HA2 -0.121 3.839 3.960 0.001 0.000 0.247 268 G HA3 -0.121 3.839 3.960 0.001 0.000 0.247 268 G C -0.744 174.231 174.900 0.125 0.000 1.328 268 G CA -0.395 44.757 45.100 0.087 0.000 0.884 268 G HN 0.337 nan 8.290 nan 0.000 0.531 269 F N -1.346 118.600 119.950 -0.006 0.000 2.576 269 F HA 0.912 5.439 4.527 0.001 0.000 0.313 269 F C 0.699 176.503 175.800 0.006 0.000 1.078 269 F CA -1.298 56.694 58.000 -0.012 0.000 0.921 269 F CB 1.841 40.867 39.000 0.044 0.000 1.232 269 F HN 0.529 nan 8.300 nan 0.000 0.459 270 R N 0.232 120.732 120.500 0.001 0.000 2.556 270 R HA 0.238 4.579 4.340 0.001 0.000 0.276 270 R C -0.545 175.896 176.300 0.235 0.000 0.931 270 R CA -0.293 55.816 56.100 0.015 0.000 1.061 270 R CB 0.847 31.057 30.300 -0.150 0.000 1.432 270 R HN 0.649 nan 8.270 nan 0.000 0.547 271 Q N 1.208 121.151 119.800 0.240 0.000 2.312 271 Q HA 0.465 4.805 4.340 0.001 0.000 0.263 271 Q C -0.855 175.302 176.000 0.263 0.000 0.995 271 Q CA -0.606 55.338 55.803 0.236 0.000 0.853 271 Q CB 2.735 31.550 28.738 0.128 0.000 1.300 271 Q HN -0.045 nan 8.270 nan 0.000 0.448 272 I N 1.481 122.180 120.570 0.215 0.000 2.647 272 I HA 0.462 4.633 4.170 0.001 0.000 0.295 272 I C -0.101 176.111 176.117 0.159 0.000 1.078 272 I CA -0.494 60.938 61.300 0.221 0.000 1.048 272 I CB 1.789 39.963 38.000 0.291 0.000 1.239 272 I HN 0.746 nan 8.210 nan 0.000 0.421 273 S N 4.986 120.764 115.700 0.130 0.000 2.625 273 S HA 0.802 5.273 4.470 0.001 0.000 0.271 273 S C -1.352 173.332 174.600 0.140 0.000 1.161 273 S CA -0.678 57.606 58.200 0.140 0.000 0.820 273 S CB 2.354 65.551 63.200 -0.004 0.000 1.137 273 S HN 0.248 nan 8.310 nan 0.000 0.470 274 I N 1.196 121.880 120.570 0.191 0.000 2.410 274 I HA 0.516 4.686 4.170 0.001 0.000 0.286 274 I C -0.958 175.256 176.117 0.161 0.000 1.009 274 I CA -0.525 60.874 61.300 0.165 0.000 1.111 274 I CB 1.434 39.570 38.000 0.227 0.000 1.262 274 I HN 0.682 nan 8.210 nan 0.000 0.443 275 I N 5.610 126.266 120.570 0.143 0.000 2.339 275 I HA 0.317 4.488 4.170 0.001 0.000 0.290 275 I C 0.028 176.277 176.117 0.221 0.000 0.994 275 I CA -0.515 60.872 61.300 0.145 0.000 1.191 275 I CB 1.729 39.756 38.000 0.046 0.000 1.343 275 I HN 0.559 nan 8.210 nan 0.000 0.458 276 T N 2.608 117.289 114.554 0.212 0.000 2.738 276 T HA 0.325 4.676 4.350 0.001 0.000 0.298 276 T C 0.161 174.966 174.700 0.175 0.000 0.962 276 T CA -0.592 61.632 62.100 0.207 0.000 0.972 276 T CB 0.436 69.426 68.868 0.205 0.000 0.928 276 T HN 0.652 nan 8.240 nan 0.000 0.474 277 N N 1.764 120.583 118.700 0.198 0.000 2.771 277 N HA -0.085 4.655 4.740 0.001 0.000 0.249 277 N C -2.603 172.971 175.510 0.108 0.000 1.069 277 N CA 0.219 53.363 53.050 0.158 0.000 0.688 277 N CB -1.096 37.453 38.487 0.104 0.000 0.928 277 N HN 0.580 nan 8.380 nan 0.000 0.551 278 P HA 0.181 nan 4.420 nan 0.000 0.272 278 P C 0.335 177.577 177.300 -0.097 0.000 1.230 278 P CA -0.217 62.869 63.100 -0.024 0.000 0.788 278 P CB 1.009 32.597 31.700 -0.185 0.000 0.949 279 L N 0.849 122.016 121.223 -0.094 0.000 2.344 279 L HA 0.382 4.723 4.340 0.001 0.000 0.272 279 L C 1.146 177.906 176.870 -0.184 0.000 1.035 279 L CA -0.955 53.822 54.840 -0.106 0.000 0.807 279 L CB 0.894 42.915 42.059 -0.064 0.000 1.237 279 L HN 0.341 nan 8.230 nan 0.000 0.442 280 E N 0.831 120.938 120.200 -0.155 0.000 2.392 280 E HA 0.303 4.654 4.350 0.001 0.000 0.259 280 E C -0.219 176.320 176.600 -0.102 0.000 1.108 280 E CA -0.546 55.759 56.400 -0.159 0.000 0.916 280 E CB 1.131 30.815 29.700 -0.027 0.000 0.989 280 E HN 0.652 nan 8.360 nan 0.000 0.432 281 A N 2.673 125.444 122.820 -0.082 0.000 2.531 281 A HA 0.089 4.410 4.320 0.001 0.000 0.236 281 A C -0.013 177.545 177.584 -0.044 0.000 1.062 281 A CA 0.304 52.305 52.037 -0.060 0.000 0.760 281 A CB 0.026 19.007 19.000 -0.031 0.000 0.995 281 A HN 0.576 nan 8.150 nan 0.000 0.501 282 K N 1.141 121.511 120.400 -0.050 0.000 2.385 282 K HA 0.771 5.092 4.320 0.001 0.000 0.248 282 K C 0.497 177.063 176.600 -0.056 0.000 0.955 282 K CA -0.302 55.955 56.287 -0.049 0.000 0.816 282 K CB 1.933 34.406 32.500 -0.044 0.000 1.250 282 K HN 0.468 nan 8.250 nan 0.000 0.434 283 A N 1.597 124.358 122.820 -0.099 0.000 1.821 283 A HA -0.026 4.294 4.320 0.001 0.000 0.215 283 A C 0.225 177.776 177.584 -0.055 0.000 1.216 283 A CA 0.968 52.917 52.037 -0.146 0.000 0.615 283 A CB -1.226 17.568 19.000 -0.344 0.000 0.862 283 A HN 0.811 nan 8.150 nan 0.000 0.450 284 H N -0.890 118.170 119.070 -0.016 0.000 2.481 284 H HA 0.294 4.851 4.556 0.001 0.000 0.339 284 H C -1.885 173.428 175.328 -0.025 0.000 1.131 284 H CA -2.231 53.806 56.048 -0.019 0.000 1.301 284 H CB 1.032 30.785 29.762 -0.015 0.000 1.476 284 H HN 0.149 nan 8.280 nan 0.000 0.529 285 P HA -0.166 nan 4.420 nan 0.000 0.218 285 P C 0.771 178.090 177.300 0.030 0.000 1.149 285 P CA 1.086 64.204 63.100 0.030 0.000 0.817 285 P CB 0.295 31.998 31.700 0.005 0.000 0.785 286 N N -0.659 118.074 118.700 0.054 0.000 2.166 286 N HA -0.088 4.653 4.740 0.001 0.000 0.186 286 N C 0.450 175.987 175.510 0.044 0.000 1.019 286 N CA 0.925 53.999 53.050 0.041 0.000 0.856 286 N CB -0.981 37.530 38.487 0.041 0.000 0.993 286 N HN 0.221 nan 8.380 nan 0.000 0.426 287 D N 2.607 123.046 120.400 0.065 0.000 2.563 287 D HA 0.007 4.648 4.640 0.001 0.000 0.229 287 D C -1.857 174.450 176.300 0.011 0.000 1.159 287 D CA -0.288 53.731 54.000 0.031 0.000 0.869 287 D CB 0.446 41.243 40.800 -0.005 0.000 1.203 287 D HN 0.178 nan 8.370 nan 0.000 0.478 288 P HA 0.006 nan 4.420 nan 0.000 0.271 288 P C -0.370 176.928 177.300 -0.003 0.000 1.233 288 P CA -0.398 62.703 63.100 0.003 0.000 0.789 288 P CB 0.664 32.367 31.700 0.005 0.000 0.951 289 N N -0.013 118.686 118.700 -0.002 0.000 2.518 289 N HA 0.277 5.018 4.740 0.001 0.000 0.283 289 N C -0.643 174.867 175.510 0.000 0.000 1.119 289 N CA -0.358 52.688 53.050 -0.006 0.000 0.983 289 N CB 0.879 39.362 38.487 -0.006 0.000 1.139 289 N HN 0.122 nan 8.380 nan 0.000 0.465 290 V N 2.022 121.935 119.914 -0.002 0.000 2.407 290 V HA 0.174 4.294 4.120 0.001 0.000 0.291 290 V C 0.239 176.342 176.094 0.015 0.000 1.018 290 V CA -0.901 61.407 62.300 0.013 0.000 0.842 290 V CB 1.434 33.268 31.823 0.019 0.000 0.996 290 V HN 0.459 nan 8.190 nan 0.000 0.426 291 K N 4.023 124.443 120.400 0.033 0.000 2.419 291 K HA 0.399 4.720 4.320 0.001 0.000 0.282 291 K C 0.451 177.103 176.600 0.086 0.000 1.056 291 K CA 0.256 56.573 56.287 0.050 0.000 1.035 291 K CB 0.535 33.074 32.500 0.064 0.000 0.921 291 K HN 0.875 nan 8.250 nan 0.000 0.472 292 A N 4.479 127.326 122.820 0.044 0.000 2.491 292 A HA 0.088 4.408 4.320 0.001 0.000 0.261 292 A C 0.092 177.931 177.584 0.424 0.000 1.101 292 A CA 0.169 52.267 52.037 0.103 0.000 0.772 292 A CB -0.011 18.681 19.000 -0.514 0.000 1.043 292 A HN 0.907 nan 8.150 nan 0.000 0.501 293 E N 1.573 122.059 120.200 0.478 0.000 2.676 293 E HA 0.049 4.400 4.350 0.001 0.000 0.222 293 E C -0.079 176.720 176.600 0.332 0.000 0.968 293 E CA -0.191 56.452 56.400 0.405 0.000 1.090 293 E CB 0.511 30.329 29.700 0.197 0.000 1.066 293 E HN 0.699 nan 8.360 nan 0.000 0.496 294 K N 1.070 121.654 120.400 0.308 0.000 2.149 294 K HA 0.059 4.380 4.320 0.001 0.000 0.245 294 K C 0.370 177.039 176.600 0.115 0.000 1.024 294 K CA -0.115 56.168 56.287 -0.007 0.000 0.899 294 K CB 0.550 32.746 32.500 -0.506 0.000 1.038 294 K HN -0.061 nan 8.250 nan 0.000 0.496 295 D N -0.380 120.044 120.400 0.040 0.000 2.137 295 D HA -0.090 4.551 4.640 0.001 0.000 0.202 295 D C 0.404 176.757 176.300 0.090 0.000 0.970 295 D CA 1.528 55.580 54.000 0.088 0.000 0.837 295 D CB 0.047 40.918 40.800 0.118 0.000 0.981 295 D HN 0.376 nan 8.370 nan 0.000 0.475 296 Y N -1.018 119.140 120.300 -0.236 0.000 2.659 296 Y HA 0.449 5.000 4.550 0.001 0.000 0.333 296 Y C -1.627 174.099 175.900 -0.289 0.000 1.064 296 Y CA -1.088 56.801 58.100 -0.351 0.000 1.141 296 Y CB 1.536 39.341 38.460 -1.092 0.000 1.316 296 Y HN -0.245 nan 8.280 nan 0.000 0.509 297 Y N 1.995 121.690 120.300 -1.008 0.000 2.357 297 Y HA 0.146 4.697 4.550 0.001 0.000 0.319 297 Y C -1.208 174.196 175.900 -0.826 0.000 1.225 297 Y CA -1.543 56.191 58.100 -0.610 0.000 1.095 297 Y CB 1.235 39.407 38.460 -0.479 0.000 1.302 297 Y HN 0.624 nan 8.280 nan 0.000 0.429 298 D N 6.023 126.363 120.400 -0.099 0.000 2.317 298 D HA 0.176 4.816 4.640 0.001 0.000 0.252 298 D C -1.900 174.367 176.300 -0.055 0.000 1.174 298 D CA -1.685 52.306 54.000 -0.015 0.000 0.866 298 D CB 1.995 42.909 40.800 0.190 0.000 1.127 298 D HN 0.244 nan 8.370 nan 0.000 0.467 299 P HA -0.236 nan 4.420 nan 0.000 0.226 299 P C 0.705 178.030 177.300 0.041 0.000 1.154 299 P CA 1.520 64.568 63.100 -0.086 0.000 0.901 299 P CB 0.284 31.920 31.700 -0.108 0.000 0.788 300 E N -1.391 118.829 120.200 0.034 0.000 2.268 300 E HA -0.137 4.214 4.350 0.001 0.000 0.195 300 E C 1.211 177.830 176.600 0.032 0.000 0.995 300 E CA 0.836 57.259 56.400 0.038 0.000 0.836 300 E CB -0.500 29.222 29.700 0.036 0.000 0.763 300 E HN 0.314 nan 8.360 nan 0.000 0.491 301 D N -0.343 120.087 120.400 0.050 0.000 2.349 301 D HA 0.045 4.685 4.640 0.001 0.000 0.224 301 D C -0.059 176.226 176.300 -0.025 0.000 1.029 301 D CA 0.418 54.461 54.000 0.071 0.000 0.879 301 D CB 0.315 41.233 40.800 0.198 0.000 0.906 301 D HN 0.164 nan 8.370 nan 0.000 0.528 302 L N 0.474 121.647 121.223 -0.083 0.000 2.342 302 L HA 0.387 4.728 4.340 0.001 0.000 0.271 302 L C 0.259 177.077 176.870 -0.086 0.000 1.008 302 L CA -0.880 53.855 54.840 -0.174 0.000 0.818 302 L CB 2.552 44.491 42.059 -0.200 0.000 1.296 302 L HN -0.169 nan 8.230 nan 0.000 0.427 303 M N 3.785 123.300 119.600 -0.140 0.000 2.364 303 M HA 0.135 4.616 4.480 0.001 0.000 0.342 303 M C 0.390 176.423 176.300 -0.445 0.000 1.601 303 M CA -0.143 55.035 55.300 -0.202 0.000 1.156 303 M CB 0.216 32.722 32.600 -0.157 0.000 1.912 303 M HN 0.547 nan 8.290 nan 0.000 0.460 304 R N 4.156 124.292 120.500 -0.606 0.000 2.566 304 R HA -0.149 4.192 4.340 0.001 0.000 0.273 304 R C 0.242 175.860 176.300 -1.136 0.000 0.981 304 R CA 0.842 56.185 56.100 -1.260 0.000 1.091 304 R CB 0.157 30.062 30.300 -0.659 0.000 0.924 304 R HN 0.937 nan 8.270 nan 0.000 0.411 305 H N -0.214 117.637 119.070 -2.032 0.000 3.641 305 H HA -0.175 4.382 4.556 0.001 0.000 0.193 305 H C -0.506 174.625 175.328 -0.328 0.000 1.013 305 H CA 1.285 56.791 56.048 -0.904 0.000 1.212 305 H CB -1.421 28.020 29.762 -0.535 0.000 1.089 305 H HN 0.732 nan 8.280 nan 0.000 0.339 306 S N -0.201 115.393 115.700 -0.178 0.000 2.610 306 S HA 0.577 5.048 4.470 0.001 0.000 0.273 306 S C 1.087 175.782 174.600 0.160 0.000 1.274 306 S CA 0.652 58.857 58.200 0.009 0.000 1.023 306 S CB 2.800 65.970 63.200 -0.050 0.000 0.962 306 S HN 1.185 nan 8.310 nan 0.000 0.523 307 G N 0.998 109.867 108.800 0.116 0.000 2.660 307 G HA2 0.016 3.976 3.960 0.001 0.000 0.247 307 G HA3 0.016 3.976 3.960 0.001 0.000 0.247 307 G C -1.443 173.551 174.900 0.156 0.000 1.328 307 G CA -0.584 44.599 45.100 0.138 0.000 0.884 307 G HN 0.846 nan 8.290 nan 0.000 0.531 308 E N -0.175 120.120 120.200 0.157 0.000 2.220 308 E HA 0.385 4.736 4.350 0.001 0.000 0.256 308 E C -0.064 176.629 176.600 0.154 0.000 0.881 308 E CA -0.717 55.773 56.400 0.150 0.000 0.766 308 E CB 1.536 31.313 29.700 0.128 0.000 1.187 308 E HN 0.631 nan 8.360 nan 0.000 0.419 309 M N 5.232 124.921 119.600 0.149 0.000 2.341 309 M HA 0.155 4.636 4.480 0.001 0.000 0.336 309 M C 0.938 177.293 176.300 0.093 0.000 1.489 309 M CA 0.109 55.477 55.300 0.114 0.000 1.278 309 M CB -0.098 32.560 32.600 0.097 0.000 1.657 309 M HN 0.594 nan 8.290 nan 0.000 0.455 310 I N 3.313 123.949 120.570 0.110 0.000 3.728 310 I HA 0.235 4.406 4.170 0.001 0.000 0.307 310 I C -0.607 175.515 176.117 0.007 0.000 1.276 310 I CA -0.161 61.178 61.300 0.065 0.000 1.285 310 I CB 0.132 38.198 38.000 0.110 0.000 1.038 310 I HN 0.641 nan 8.210 nan 0.000 0.445 311 Y N 1.802 122.013 120.300 -0.148 0.000 2.424 311 Y HA 0.679 5.230 4.550 0.001 0.000 0.323 311 Y C -1.796 174.027 175.900 -0.128 0.000 1.174 311 Y CA -1.643 56.305 58.100 -0.252 0.000 1.060 311 Y CB 1.428 39.551 38.460 -0.561 0.000 1.314 311 Y HN 0.003 nan 8.280 nan 0.000 0.439 312 M N 5.138 124.398 119.600 -0.567 0.000 2.530 312 M HA 0.524 5.005 4.480 0.001 0.000 0.307 312 M C -1.387 174.551 176.300 -0.604 0.000 1.161 312 M CA -0.674 54.394 55.300 -0.388 0.000 0.903 312 M CB 2.700 35.191 32.600 -0.181 0.000 1.711 312 M HN 0.700 nan 8.290 nan 0.000 0.451 313 E N 2.094 122.120 120.200 -0.289 0.000 2.291 313 E HA 0.404 4.755 4.350 0.001 0.000 0.276 313 E C -1.817 174.771 176.600 -0.020 0.000 0.896 313 E CA -0.693 55.583 56.400 -0.206 0.000 0.774 313 E CB 1.603 31.246 29.700 -0.096 0.000 1.227 313 E HN 0.705 nan 8.360 nan 0.000 0.413 314 N N 3.009 121.668 118.700 -0.069 0.000 2.384 314 N HA 0.593 5.333 4.740 0.001 0.000 0.301 314 N C -0.788 174.708 175.510 -0.023 0.000 1.133 314 N CA -0.506 52.586 53.050 0.069 0.000 0.853 314 N CB 1.536 39.906 38.487 -0.194 0.000 1.241 314 N HN 0.556 nan 8.380 nan 0.000 0.502 315 R N -0.619 119.988 120.500 0.178 0.000 2.733 315 R HA 0.535 4.875 4.340 0.001 0.000 0.272 315 R C -3.162 173.306 176.300 0.280 0.000 1.029 315 R CA -1.605 54.538 56.100 0.073 0.000 0.888 315 R CB 0.098 30.423 30.300 0.042 0.000 1.251 315 R HN 0.212 nan 8.270 nan 0.000 0.464 316 P HA 0.046 nan 4.420 nan 0.000 0.270 316 P C -2.343 175.094 177.300 0.229 0.000 1.227 316 P CA -0.727 62.611 63.100 0.397 0.000 0.788 316 P CB -0.014 31.862 31.700 0.295 0.000 0.926 317 P HA 0.073 nan 4.420 nan 0.000 0.268 317 P C -0.670 176.552 177.300 -0.131 0.000 1.204 317 P CA 0.741 63.820 63.100 -0.034 0.000 0.768 317 P CB 0.330 32.006 31.700 -0.041 0.000 0.842 318 I N 4.792 125.147 120.570 -0.358 0.000 2.354 318 I HA 0.219 4.390 4.170 0.001 0.000 0.286 318 I C 0.604 176.578 176.117 -0.238 0.000 1.007 318 I CA -1.190 59.884 61.300 -0.377 0.000 1.167 318 I CB 0.858 38.420 38.000 -0.731 0.000 1.320 318 I HN 0.237 nan 8.210 nan 0.000 0.458 319 I N 6.485 127.028 120.570 -0.045 0.000 2.499 319 I HA 0.684 4.855 4.170 0.001 0.000 0.296 319 I C -0.074 176.119 176.117 0.126 0.000 0.992 319 I CA -0.548 60.785 61.300 0.056 0.000 1.297 319 I CB 1.137 39.161 38.000 0.040 0.000 1.410 319 I HN 0.449 nan 8.210 nan 0.000 0.507 320 M N 3.586 123.294 119.600 0.180 0.000 2.484 320 M HA 0.901 5.382 4.480 0.001 0.000 0.289 320 M C -0.793 175.587 176.300 0.134 0.000 1.206 320 M CA -0.938 54.469 55.300 0.178 0.000 0.892 320 M CB 1.076 33.836 32.600 0.266 0.000 1.712 320 M HN 0.870 nan 8.290 nan 0.000 0.462 321 A N 2.843 125.710 122.820 0.077 0.000 2.262 321 A HA 0.468 4.789 4.320 0.001 0.000 0.273 321 A C 0.963 178.559 177.584 0.020 0.000 1.202 321 A CA -0.187 51.875 52.037 0.043 0.000 0.811 321 A CB 0.246 19.256 19.000 0.016 0.000 1.159 321 A HN 1.105 nan 8.150 nan 0.000 0.505 322 M N -1.104 118.495 119.600 -0.002 0.000 2.619 322 M HA 0.004 4.484 4.480 0.001 0.000 0.251 322 M C -0.330 175.916 176.300 -0.090 0.000 1.106 322 M CA 1.322 56.603 55.300 -0.032 0.000 1.086 322 M CB 0.090 32.680 32.600 -0.017 0.000 1.465 322 M HN 0.691 nan 8.290 nan 0.000 0.506 323 D N 0.639 120.987 120.400 -0.086 0.000 3.361 323 D HA 0.091 4.731 4.640 0.001 0.000 0.246 323 D C -1.587 174.659 176.300 -0.089 0.000 1.395 323 D CA 0.083 54.014 54.000 -0.115 0.000 0.839 323 D CB 0.399 41.137 40.800 -0.103 0.000 1.469 323 D HN 0.253 nan 8.370 nan 0.000 0.636 324 Q N 0.398 120.150 119.800 -0.080 0.000 2.484 324 Q HA 0.653 4.994 4.340 0.001 0.000 0.285 324 Q C -1.214 174.760 176.000 -0.044 0.000 1.097 324 Q CA -0.420 55.354 55.803 -0.048 0.000 0.802 324 Q CB 1.828 30.562 28.738 -0.007 0.000 1.444 324 Q HN 0.139 nan 8.270 nan 0.000 0.429 325 T N 0.045 114.579 114.554 -0.033 0.000 2.807 325 T HA 0.715 5.066 4.350 0.001 0.000 0.279 325 T C -0.603 174.148 174.700 0.085 0.000 0.993 325 T CA -0.817 61.278 62.100 -0.010 0.000 0.970 325 T CB 1.314 70.097 68.868 -0.141 0.000 0.950 325 T HN 0.417 nan 8.240 nan 0.000 0.441 326 E N 2.028 122.351 120.200 0.204 0.000 2.191 326 E HA 0.244 4.595 4.350 0.001 0.000 0.263 326 E C -0.499 176.321 176.600 0.366 0.000 0.881 326 E CA -0.580 55.976 56.400 0.259 0.000 0.757 326 E CB 2.224 32.051 29.700 0.211 0.000 1.147 326 E HN 0.887 nan 8.360 nan 0.000 0.414 327 E N 3.762 124.184 120.200 0.371 0.000 2.414 327 E HA 0.071 4.422 4.350 0.001 0.000 0.263 327 E C -0.541 176.085 176.600 0.042 0.000 1.000 327 E CA -0.028 56.438 56.400 0.111 0.000 0.914 327 E CB 0.558 30.348 29.700 0.149 0.000 0.948 327 E HN 0.261 nan 8.360 nan 0.000 0.444 328 I N 4.504 125.034 120.570 -0.067 0.000 2.447 328 I HA 0.247 4.418 4.170 0.001 0.000 0.287 328 I C -0.945 175.174 176.117 0.003 0.000 1.023 328 I CA -0.789 60.529 61.300 0.030 0.000 1.083 328 I CB 1.324 39.368 38.000 0.073 0.000 1.245 328 I HN 0.523 nan 8.210 nan 0.000 0.434 329 N N 7.091 125.816 118.700 0.043 0.000 2.399 329 N HA 0.695 5.436 4.740 0.001 0.000 0.295 329 N C -0.882 174.669 175.510 0.068 0.000 1.048 329 N CA -0.307 52.767 53.050 0.041 0.000 0.886 329 N CB 2.294 40.803 38.487 0.038 0.000 1.185 329 N HN 0.392 nan 8.380 nan 0.000 0.487 330 I N 1.978 122.588 120.570 0.068 0.000 2.571 330 I HA 0.299 4.470 4.170 0.001 0.000 0.289 330 I C -1.093 175.086 176.117 0.103 0.000 1.115 330 I CA -0.538 60.793 61.300 0.052 0.000 1.045 330 I CB 1.816 39.710 38.000 -0.176 0.000 1.238 330 I HN 0.182 nan 8.210 nan 0.000 0.424 331 L N 6.030 127.334 121.223 0.135 0.000 2.307 331 L HA 0.590 4.930 4.340 0.001 0.000 0.284 331 L C -0.905 176.196 176.870 0.386 0.000 1.023 331 L CA -0.404 54.516 54.840 0.133 0.000 0.810 331 L CB 1.500 43.530 42.059 -0.048 0.000 1.231 331 L HN 0.441 nan 8.230 nan 0.000 0.423 332 F N 0.512 120.460 119.950 -0.003 0.000 2.538 332 F HA 0.563 5.090 4.527 0.001 0.000 0.325 332 F C 0.120 175.913 175.800 -0.011 0.000 1.066 332 F CA -0.787 57.175 58.000 -0.063 0.000 0.946 332 F CB 2.712 41.672 39.000 -0.067 0.000 1.199 332 F HN 0.309 nan 8.300 nan 0.000 0.473 333 T N 2.306 116.882 114.554 0.036 0.000 2.952 333 T HA 0.478 4.829 4.350 0.001 0.000 0.305 333 T C -0.931 173.734 174.700 -0.059 0.000 1.064 333 T CA -0.553 61.617 62.100 0.116 0.000 1.008 333 T CB 1.313 70.237 68.868 0.093 0.000 1.078 333 T HN 0.246 nan 8.240 nan 0.000 0.459 334 F N 0.000 119.943 119.950 -0.012 0.000 2.286 334 F HA 0.000 4.528 4.527 0.002 0.000 0.279 334 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 334 F CB 0.000 38.962 39.000 -0.062 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574